Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7068. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 30-Nov-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3cheleprod.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; ------------ ex3cheleprod ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.69083 1.41613 0.00004 C -0.62026 0.74384 -0.00004 C -0.62053 -0.74361 0. C 0.69037 -1.41632 -0.00004 C 1.84874 -0.72938 -0.00002 C 1.84898 0.72883 0.00004 H 0.67552 2.50606 0.00008 H 0.67472 -2.50624 -0.00008 H 2.81596 -1.22909 -0.00004 H 2.81636 1.22822 0.00009 C -1.75082 -1.47026 0.00007 H -2.25266 -1.79759 -0.8984 C -1.75011 1.47076 -0.00011 H -2.25177 1.78888 -0.90142 H -2.25148 1.79854 0.89853 H -2.25257 -1.78816 0.9015 S -2.68544 -0.02803 -0.10819 O -3.58776 0.20298 1.13643 O -3.57274 -0.23008 -1.45965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4734 estimate D2E/DX2 ! ! R2 R(1,6) 1.3467 estimate D2E/DX2 ! ! R3 R(1,7) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.4874 estimate D2E/DX2 ! ! R5 R(2,13) 1.3435 estimate D2E/DX2 ! ! R6 R(3,4) 1.4734 estimate D2E/DX2 ! ! R7 R(3,11) 1.3437 estimate D2E/DX2 ! ! R8 R(4,5) 1.3467 estimate D2E/DX2 ! ! R9 R(4,8) 1.09 estimate D2E/DX2 ! ! R10 R(5,6) 1.4582 estimate D2E/DX2 ! ! R11 R(5,9) 1.0887 estimate D2E/DX2 ! ! R12 R(6,10) 1.0887 estimate D2E/DX2 ! ! R13 R(11,12) 1.0799 estimate D2E/DX2 ! ! R14 R(11,16) 1.0795 estimate D2E/DX2 ! ! R15 R(11,17) 1.722 estimate D2E/DX2 ! ! R16 R(13,14) 1.0795 estimate D2E/DX2 ! ! R17 R(13,15) 1.08 estimate D2E/DX2 ! ! R18 R(13,17) 1.77 estimate D2E/DX2 ! ! R19 R(17,18) 1.5545 estimate D2E/DX2 ! ! R20 R(17,19) 1.6293 estimate D2E/DX2 ! ! A1 A(2,1,6) 122.1653 estimate D2E/DX2 ! ! A2 A(2,1,7) 116.3426 estimate D2E/DX2 ! ! A3 A(6,1,7) 121.4922 estimate D2E/DX2 ! ! A4 A(1,2,3) 117.1578 estimate D2E/DX2 ! ! A5 A(1,2,13) 120.0959 estimate D2E/DX2 ! ! A6 A(3,2,13) 122.7462 estimate D2E/DX2 ! ! A7 A(2,3,4) 117.1549 estimate D2E/DX2 ! ! A8 A(2,3,11) 122.7469 estimate D2E/DX2 ! ! A9 A(4,3,11) 120.0982 estimate D2E/DX2 ! ! A10 A(3,4,5) 122.1658 estimate D2E/DX2 ! ! A11 A(3,4,8) 116.3425 estimate D2E/DX2 ! ! A12 A(5,4,8) 121.4917 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.6784 estimate D2E/DX2 ! ! A14 A(4,5,9) 122.0083 estimate D2E/DX2 ! ! A15 A(6,5,9) 117.3133 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.6778 estimate D2E/DX2 ! ! A17 A(1,6,10) 122.0085 estimate D2E/DX2 ! ! A18 A(5,6,10) 117.3137 estimate D2E/DX2 ! ! A19 A(3,11,12) 123.6943 estimate D2E/DX2 ! ! A20 A(3,11,16) 123.3843 estimate D2E/DX2 ! ! A21 A(3,11,17) 90.2078 estimate D2E/DX2 ! ! A22 A(12,11,16) 112.9214 estimate D2E/DX2 ! ! A23 A(12,11,17) 87.0963 estimate D2E/DX2 ! ! A24 A(16,11,17) 92.6861 estimate D2E/DX2 ! ! A25 A(2,13,14) 123.39 estimate D2E/DX2 ! ! A26 A(2,13,15) 123.6821 estimate D2E/DX2 ! ! A27 A(2,13,17) 89.2119 estimate D2E/DX2 ! ! A28 A(14,13,15) 112.9279 estimate D2E/DX2 ! ! A29 A(14,13,17) 87.3047 estimate D2E/DX2 ! ! A30 A(15,13,17) 93.5821 estimate D2E/DX2 ! ! A31 A(11,17,13) 114.7429 estimate D2E/DX2 ! ! A32 A(11,17,18) 112.9021 estimate D2E/DX2 ! ! A33 A(11,17,19) 104.1146 estimate D2E/DX2 ! ! A34 A(13,17,18) 97.5857 estimate D2E/DX2 ! ! A35 A(13,17,19) 116.3238 estimate D2E/DX2 ! ! A36 A(18,17,19) 111.4961 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0048 estimate D2E/DX2 ! ! D2 D(6,1,2,13) -179.9963 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.9962 estimate D2E/DX2 ! ! D4 D(7,1,2,13) 0.0028 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0005 estimate D2E/DX2 ! ! D6 D(2,1,6,10) 179.9991 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9994 estimate D2E/DX2 ! ! D8 D(7,1,6,10) 0.0002 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0066 estimate D2E/DX2 ! ! D10 D(1,2,3,11) 179.9933 estimate D2E/DX2 ! ! D11 D(13,2,3,4) 179.9945 estimate D2E/DX2 ! ! D12 D(13,2,3,11) -0.0056 estimate D2E/DX2 ! ! D13 D(1,2,13,14) 90.25 estimate D2E/DX2 ! ! D14 D(1,2,13,15) -89.7197 estimate D2E/DX2 ! ! D15 D(1,2,13,17) 176.5006 estimate D2E/DX2 ! ! D16 D(3,2,13,14) -89.7511 estimate D2E/DX2 ! ! D17 D(3,2,13,15) 90.2792 estimate D2E/DX2 ! ! D18 D(3,2,13,17) -3.5006 estimate D2E/DX2 ! ! D19 D(2,3,4,5) 0.0044 estimate D2E/DX2 ! ! D20 D(2,3,4,8) -179.9961 estimate D2E/DX2 ! ! D21 D(11,3,4,5) -179.9955 estimate D2E/DX2 ! ! D22 D(11,3,4,8) 0.004 estimate D2E/DX2 ! ! D23 D(2,3,11,12) 90.2528 estimate D2E/DX2 ! ! D24 D(2,3,11,16) -89.7499 estimate D2E/DX2 ! ! D25 D(2,3,11,17) 3.6047 estimate D2E/DX2 ! ! D26 D(4,3,11,12) -89.7473 estimate D2E/DX2 ! ! D27 D(4,3,11,16) 90.25 estimate D2E/DX2 ! ! D28 D(4,3,11,17) -176.3955 estimate D2E/DX2 ! ! D29 D(3,4,5,6) -0.0001 estimate D2E/DX2 ! ! D30 D(3,4,5,9) 179.9994 estimate D2E/DX2 ! ! D31 D(8,4,5,6) -179.9995 estimate D2E/DX2 ! ! D32 D(8,4,5,9) -0.0001 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.0021 estimate D2E/DX2 ! ! D34 D(4,5,6,10) 179.9983 estimate D2E/DX2 ! ! D35 D(9,5,6,1) 179.9985 estimate D2E/DX2 ! ! D36 D(9,5,6,10) -0.0011 estimate D2E/DX2 ! ! D37 D(3,11,17,13) -5.5476 estimate D2E/DX2 ! ! D38 D(3,11,17,18) -116.1871 estimate D2E/DX2 ! ! D39 D(3,11,17,19) 122.7213 estimate D2E/DX2 ! ! D40 D(12,11,17,13) -129.2787 estimate D2E/DX2 ! ! D41 D(12,11,17,18) 120.0819 estimate D2E/DX2 ! ! D42 D(12,11,17,19) -1.0098 estimate D2E/DX2 ! ! D43 D(16,11,17,13) 117.8901 estimate D2E/DX2 ! ! D44 D(16,11,17,18) 7.2507 estimate D2E/DX2 ! ! D45 D(16,11,17,19) -113.841 estimate D2E/DX2 ! ! D46 D(2,13,17,11) 5.5463 estimate D2E/DX2 ! ! D47 D(2,13,17,18) 125.1272 estimate D2E/DX2 ! ! D48 D(2,13,17,19) -116.2963 estimate D2E/DX2 ! ! D49 D(14,13,17,11) 129.0261 estimate D2E/DX2 ! ! D50 D(14,13,17,18) -111.3929 estimate D2E/DX2 ! ! D51 D(14,13,17,19) 7.1836 estimate D2E/DX2 ! ! D52 D(15,13,17,11) -118.1549 estimate D2E/DX2 ! ! D53 D(15,13,17,18) 1.4261 estimate D2E/DX2 ! ! D54 D(15,13,17,19) 120.0025 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 0.690832 1.416133 0.000040 2 6 0 -0.620263 0.743840 -0.000037 3 6 0 -0.620531 -0.743609 -0.000001 4 6 0 0.690372 -1.416316 -0.000042 5 6 0 1.848736 -0.729378 -0.000021 6 6 0 1.848976 0.728826 0.000043 7 1 0 0.675519 2.506062 0.000078 8 1 0 0.674721 -2.506239 -0.000081 9 1 0 2.815960 -1.229086 -0.000041 10 1 0 2.816361 1.228222 0.000086 11 6 0 -1.750815 -1.470257 0.000068 12 1 0 -2.252658 -1.797594 -0.898403 13 6 0 -1.750105 1.470762 -0.000113 14 1 0 -2.251769 1.788878 -0.901424 15 1 0 -2.251481 1.798539 0.898532 16 1 0 -2.252570 -1.788157 0.901504 17 16 0 -2.685443 -0.028025 -0.108188 18 8 0 -3.587755 0.202977 1.136435 19 8 0 -3.572739 -0.230079 -1.459649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473414 0.000000 3 C 2.526689 1.487449 0.000000 4 C 2.832449 2.526665 1.473432 0.000000 5 C 2.438024 2.875122 2.469308 1.346733 0.000000 6 C 1.346733 2.469285 2.875157 2.438031 1.458204 7 H 1.090037 2.187345 3.498586 3.922406 3.441585 8 H 3.922405 3.498571 2.187360 1.090035 2.129682 9 H 3.393133 3.962331 3.470614 2.133818 1.088683 10 H 2.133819 3.470592 3.962366 3.393142 2.183689 11 C 3.780594 2.486036 1.343711 2.441783 3.675006 12 H 4.449649 3.151295 2.140525 3.100621 4.332390 13 C 2.441548 1.343487 2.485835 3.780363 4.218089 14 H 3.100077 2.136917 3.144358 4.443191 4.895741 15 H 3.100118 2.140254 3.151170 4.449407 4.899953 16 H 4.443391 3.144552 2.137134 3.100315 4.330643 17 S 3.673763 2.207360 2.188064 3.651735 4.589376 18 O 4.590147 3.223370 3.315408 4.713392 5.631719 19 O 4.797786 3.434545 3.333139 4.659584 5.636684 6 7 8 9 10 6 C 0.000000 7 H 2.129688 0.000000 8 H 3.441587 5.012301 0.000000 9 H 2.183684 4.304976 2.493196 0.000000 10 H 1.088683 2.493207 4.304976 2.457308 0.000000 11 C 4.218348 4.658134 2.637515 4.573139 5.304798 12 H 4.900347 5.282324 3.143041 5.178913 5.971415 13 C 3.674759 2.637328 4.657931 5.304539 4.572903 14 H 4.330411 3.145802 5.274921 5.966781 5.178127 15 H 4.331895 3.142473 5.282166 5.971005 5.178368 16 H 4.895969 5.275091 3.146034 5.178353 5.967005 17 S 4.598423 4.210627 4.176593 5.632022 5.644442 18 O 5.579064 4.977049 5.176893 6.659576 6.584461 19 O 5.696068 5.259750 5.035093 6.629023 6.714020 11 12 13 14 15 11 C 0.000000 12 H 1.079928 0.000000 13 C 2.941019 3.426607 0.000000 14 H 3.418421 3.586473 1.079456 0.000000 15 H 3.426796 4.020093 1.079990 1.799981 0.000000 16 H 1.079539 1.799931 3.418470 4.005711 3.586697 17 S 1.721999 1.985728 1.770000 2.029392 2.130292 18 O 2.732287 3.150450 2.505190 2.907371 2.094766 19 O 2.643525 2.124786 2.888789 2.476442 3.379649 16 17 18 19 16 H 0.000000 17 S 2.074830 0.000000 18 O 2.408843 1.554547 0.000000 19 O 3.121778 1.629284 2.631998 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 -1.838608 1.409445 0.107063 2 6 0 -0.524365 0.748970 0.020543 3 6 0 -0.515839 -0.734548 -0.087191 4 6 0 -1.822419 -1.415529 -0.097936 5 6 0 -2.984079 -0.739281 -0.014717 6 6 0 -2.992417 0.715076 0.090799 7 1 0 -1.829355 2.496617 0.185492 8 1 0 -1.800721 -2.502458 -0.177259 9 1 0 -3.948094 -1.245085 -0.022898 10 1 0 -3.962144 1.205742 0.154894 11 6 0 0.617972 -1.450609 -0.172562 12 1 0 1.147825 -1.838111 0.684959 13 6 0 0.600937 1.482628 0.040567 14 1 0 1.127111 1.738669 0.947654 15 1 0 1.073845 1.878270 -0.846115 16 1 0 1.094761 -1.698735 -1.108783 17 16 0 1.547356 -0.012838 0.012747 18 8 0 2.411385 0.314340 -1.237463 19 8 0 2.475115 -0.305142 1.319801 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3655669 0.7463530 0.6499182 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.474466331906 2.663465589824 0.202320052554 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.990906679135 1.415348857395 0.038820444624 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -0.974794655255 -1.388093665443 -0.164767006123 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -3.443871999593 -2.674962558804 -0.185071436900 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 -5.639091693519 -1.397039340317 -0.027811022405 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.654849517417 1.351298076878 0.171585352758 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -3.456980651831 4.717922924020 0.350529820847 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -3.402870409592 -4.728960241132 -0.334971007106 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -7.460817125579 -2.352869801281 -0.043271855366 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -7.487366159367 2.278522928990 0.292706804217 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 1.167796967109 -2.741254248710 -0.326095026454 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 33 - 33 2.169075569899 -3.473526825117 1.294385224930 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C13 Shell 13 SP 6 bf 34 - 37 1.135605803203 2.801760372683 0.076659591880 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H14 Shell 14 S 6 bf 38 - 38 2.129931733332 3.285607390175 1.790807415242 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 2.029273114586 3.549415159958 -1.598924848486 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 2.068798957617 -3.210143553953 -2.095296284934 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S17 Shell 17 SPD 6 bf 41 - 49 2.924078317901 -0.024260049532 0.024088608993 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O18 Shell 18 SP 6 bf 50 - 53 4.556857623887 0.594015911576 -2.338465322090 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 4.677288691564 -0.576634122851 2.494061732986 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7352391997 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) = 0.119726158326 A.U. after 22 cycles NFock= 21 Conv=0.77D-08 -V/T= 1.0035 ********************************************************************** 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 -- -1.25727 -1.10495 -1.07647 -1.02608 -0.97467 Alpha occ. eigenvalues -- -0.95952 -0.88768 -0.80461 -0.79596 -0.72837 Alpha occ. eigenvalues -- -0.66684 -0.65426 -0.63908 -0.60804 -0.60510 Alpha occ. eigenvalues -- -0.56684 -0.55656 -0.52855 -0.52453 -0.50226 Alpha occ. eigenvalues -- -0.48882 -0.48863 -0.46117 -0.41484 -0.40501 Alpha occ. eigenvalues -- -0.39843 -0.39444 -0.38638 -0.37130 Alpha virt. eigenvalues -- -0.04379 -0.03357 -0.01400 0.04988 0.05708 Alpha virt. eigenvalues -- 0.06849 0.07819 0.09710 0.09888 0.12244 Alpha virt. eigenvalues -- 0.12614 0.14334 0.14639 0.14856 0.15398 Alpha virt. eigenvalues -- 0.16600 0.16773 0.17765 0.18173 0.19064 Alpha virt. eigenvalues -- 0.19898 0.19967 0.20216 0.22617 0.22676 Alpha virt. eigenvalues -- 0.23294 0.24218 0.25760 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.25727 -1.10495 -1.07647 -1.02608 -0.97467 1 1 C 1S 0.06178 0.36371 0.17440 0.06365 0.36313 2 1PX 0.04836 -0.04037 0.06612 -0.13914 -0.09482 3 1PY -0.02626 -0.12442 0.00010 -0.03389 -0.01151 4 1PZ -0.00285 -0.00740 -0.00191 0.00028 0.00547 5 2 C 1S 0.31013 0.25533 0.27632 -0.24747 0.03431 6 1PX 0.13724 -0.14022 0.09094 -0.09959 -0.11979 7 1PY -0.05419 -0.03729 0.17595 0.01372 0.07330 8 1PZ -0.00457 0.00252 0.00946 -0.00418 0.02596 9 3 C 1S 0.32417 0.24374 -0.26927 -0.19093 -0.15129 10 1PX 0.14654 -0.14603 -0.09128 -0.09439 0.11389 11 1PY 0.04736 0.04250 0.17901 -0.05187 0.05245 12 1PZ 0.00255 0.00794 0.01116 -0.00771 0.01994 13 4 C 1S 0.06541 0.35825 -0.17083 0.12228 -0.36302 14 1PX 0.05131 -0.04469 -0.06673 -0.12971 0.03005 15 1PY 0.02677 0.12353 0.00135 0.03233 -0.00738 16 1PZ 0.00088 0.01046 0.00127 0.00503 0.00216 17 5 C 1S 0.01893 0.39305 -0.04815 0.28663 -0.17932 18 1PX 0.02128 0.11856 -0.03433 0.02100 -0.09578 19 1PY 0.00467 0.05742 0.03680 0.03772 0.16592 20 1PZ -0.00019 0.00077 0.00349 0.00188 0.01575 21 6 C 1S 0.01870 0.39468 0.05336 0.26236 0.28520 22 1PX 0.02081 0.12011 0.03521 0.00848 0.08047 23 1PY -0.00462 -0.05451 0.03622 -0.05434 0.14517 24 1PZ -0.00084 -0.00731 0.00160 -0.00446 0.00910 25 7 H 1S 0.02042 0.10878 0.08151 0.01146 0.15702 26 8 H 1S 0.02237 0.10626 -0.08089 0.03817 -0.15895 27 9 H 1S 0.00125 0.12022 -0.01648 0.11281 -0.07680 28 10 H 1S 0.00124 0.12082 0.01811 0.10353 0.12579 29 11 C 1S 0.37472 -0.03222 -0.45454 -0.08853 0.08876 30 1PX 0.00589 -0.10181 0.02980 0.11330 0.12354 31 1PY 0.16483 -0.00273 -0.05209 -0.03561 0.00092 32 1PZ 0.01894 0.00193 -0.01899 -0.01740 0.04854 33 12 H 1S 0.14957 -0.03580 -0.19577 -0.00465 0.10041 34 13 C 1S 0.33720 -0.00895 0.45693 -0.15574 -0.09988 35 1PX 0.00170 -0.10007 -0.02518 0.12928 -0.05194 36 1PY -0.15667 -0.00191 -0.06150 0.04465 0.01530 37 1PZ -0.00521 0.00399 -0.00289 -0.01828 0.04208 38 14 H 1S 0.13448 -0.02429 0.19206 -0.03561 -0.02765 39 15 H 1S 0.12737 -0.02595 0.18962 -0.01336 -0.07531 40 16 H 1S 0.14404 -0.03465 -0.18030 0.00678 0.03705 41 17 S 1S 0.52755 -0.22264 0.02481 0.29969 0.08275 42 1PX -0.12761 -0.08072 0.01984 0.27464 0.03904 43 1PY -0.00946 0.00125 0.28697 0.01001 -0.14745 44 1PZ -0.02814 0.02759 -0.03115 -0.10865 0.22290 45 1D 0 -0.01443 -0.01148 0.00436 0.04650 0.00335 46 1D+1 -0.00282 0.00612 -0.01443 -0.02529 0.04324 47 1D-1 -0.00275 0.00679 -0.00509 -0.02141 0.00046 48 1D+2 -0.00038 0.00251 0.00177 0.00877 -0.00179 49 1D-2 0.00505 -0.00348 -0.04527 0.01024 0.00326 50 18 O 1S 0.13624 -0.17024 0.11780 0.52247 -0.28210 51 1PX -0.09269 0.05456 -0.03893 -0.10902 0.06610 52 1PY -0.02423 0.02276 0.04365 -0.05670 -0.01058 53 1PZ 0.09859 -0.08594 0.04808 0.19693 -0.04606 54 19 O 1S 0.08860 -0.10397 -0.05062 0.22559 0.41012 55 1PX -0.07189 0.03751 0.02106 -0.04400 -0.09866 56 1PY 0.01220 -0.01201 0.04233 0.02441 0.00367 57 1PZ -0.07836 0.06455 0.01855 -0.11941 -0.10975 6 7 8 9 10 O O O O O Eigenvalues -- -0.95952 -0.88768 -0.80461 -0.79596 -0.72837 1 1 C 1S -0.25858 0.17135 0.28630 -0.01582 0.10220 2 1PX 0.04934 0.17528 0.04325 -0.30377 -0.07994 3 1PY 0.00746 -0.00874 0.17547 0.01729 -0.02777 4 1PZ 0.00389 -0.00578 0.01116 0.01183 0.00797 5 2 C 1S -0.05518 0.23662 -0.13312 -0.30628 -0.08882 6 1PX 0.11183 -0.18766 -0.07363 0.06604 -0.10962 7 1PY 0.00225 -0.06767 0.34251 -0.11262 -0.15710 8 1PZ 0.02282 0.00000 0.02414 -0.00370 0.01754 9 3 C 1S -0.04411 0.25091 -0.22494 0.24454 -0.07692 10 1PX -0.10519 -0.18028 -0.05754 -0.05981 -0.12170 11 1PY -0.01879 0.05548 -0.28797 -0.22686 0.14631 12 1PZ 0.02788 0.01030 -0.02262 -0.01136 0.03881 13 4 C 1S 0.25165 0.16093 0.27311 0.09173 0.11142 14 1PX -0.10608 0.18900 -0.04856 0.29540 -0.06360 15 1PY 0.00666 0.01062 -0.17242 -0.04085 0.02460 16 1PZ 0.00874 -0.00453 -0.01174 -0.01080 0.01082 17 5 C 1S 0.23161 -0.29945 -0.07314 -0.26102 -0.08941 18 1PX 0.05626 0.14683 0.12076 0.04538 0.17850 19 1PY -0.11435 -0.09892 -0.21221 0.12914 -0.09145 20 1PZ -0.00856 -0.01147 -0.01920 0.00831 -0.00887 21 6 C 1S -0.14250 -0.28358 -0.15149 0.24126 -0.07514 22 1PX -0.07040 0.14841 0.12761 -0.02488 0.17153 23 1PY -0.13485 0.11154 0.16519 0.18343 0.10229 24 1PZ -0.00643 0.00363 0.00800 0.01465 0.00551 25 7 H 1S -0.11126 0.07152 0.23197 0.00127 0.02714 26 8 H 1S 0.10778 0.06764 0.22346 0.07006 0.03209 27 9 H 1S 0.10595 -0.18136 -0.03833 -0.17513 -0.11328 28 10 H 1S -0.06300 -0.17311 -0.09096 0.16939 -0.10124 29 11 C 1S -0.14891 -0.16535 0.21495 -0.05597 -0.20073 30 1PX -0.00022 -0.13201 0.11926 -0.29867 0.18031 31 1PY -0.02322 0.00406 -0.18195 0.02009 0.15111 32 1PZ 0.06354 0.00908 -0.02073 0.01151 0.05204 33 12 H 1S -0.01757 -0.08982 0.15958 -0.10156 -0.05973 34 13 C 1S 0.15057 -0.18408 0.19289 0.14066 -0.18378 35 1PX 0.06508 -0.12263 0.01863 0.30709 0.18836 36 1PY -0.01448 -0.00595 0.16221 0.07896 -0.14041 37 1PZ 0.06085 -0.00192 0.01001 0.01944 0.03923 38 14 H 1S 0.11889 -0.10637 0.12518 0.16931 -0.03943 39 15 H 1S 0.04103 -0.09902 0.12226 0.14122 -0.09705 40 16 H 1S -0.09829 -0.09996 0.16416 -0.10374 -0.10387 41 17 S 1S 0.09119 -0.04144 -0.03923 -0.01163 0.41850 42 1PX 0.04030 0.17941 0.03669 0.00202 -0.04132 43 1PY 0.04692 -0.00132 -0.03513 0.20313 0.00456 44 1PZ 0.31884 0.02180 -0.00909 0.04780 0.02590 45 1D 0 0.00320 0.03729 -0.00465 -0.00134 -0.00064 46 1D+1 0.05456 -0.00050 -0.00049 0.00313 -0.00183 47 1D-1 -0.00209 -0.01672 0.00533 -0.00227 0.00202 48 1D+2 -0.00099 0.03385 -0.03463 -0.00424 -0.00621 49 1D-2 -0.03309 0.00047 0.00199 -0.01363 -0.00067 50 18 O 1S -0.37929 0.27313 -0.04915 -0.03496 -0.36502 51 1PX 0.07754 0.00918 0.00514 -0.00519 -0.10247 52 1PY 0.04416 -0.01935 -0.00127 0.07889 -0.04346 53 1PZ -0.04973 0.04736 -0.00876 0.01256 0.16193 54 19 O 1S 0.53450 0.35176 -0.07284 0.03597 -0.39652 55 1PX -0.11776 -0.01389 0.00480 0.00380 -0.11347 56 1PY 0.04948 0.01802 -0.01880 0.05959 0.04065 57 1PZ -0.12462 -0.05716 0.00314 0.01340 -0.15008 11 12 13 14 15 O O O O O Eigenvalues -- -0.66684 -0.65426 -0.63908 -0.60804 -0.60510 1 1 C 1S 0.08149 0.00039 0.21112 0.01509 0.00742 2 1PX -0.07434 0.04684 0.10220 -0.26959 -0.19572 3 1PY 0.30556 -0.01020 0.11913 -0.03252 -0.03814 4 1PZ 0.02831 0.08808 0.00266 -0.02798 0.06709 5 2 C 1S 0.00597 0.00583 -0.15136 -0.06534 -0.03048 6 1PX 0.19826 -0.02530 -0.24722 0.14216 0.11578 7 1PY 0.04177 0.01099 -0.05069 -0.17100 -0.14685 8 1PZ 0.00915 0.25139 -0.00577 -0.10079 0.14221 9 3 C 1S 0.01270 0.01796 0.13487 -0.06093 -0.05007 10 1PX 0.23077 0.01088 0.23752 0.14078 0.10327 11 1PY -0.04065 -0.05284 -0.04527 0.17776 0.14488 12 1PZ 0.00647 0.26811 -0.02850 0.09748 -0.07317 13 4 C 1S 0.05814 -0.02749 -0.21114 0.02114 0.01495 14 1PX -0.09119 0.02725 -0.11595 -0.26548 -0.19961 15 1PY -0.29793 0.01039 0.15016 0.03259 0.01089 16 1PZ -0.01346 0.09756 0.00725 0.04550 -0.02436 17 5 C 1S 0.03047 0.02018 0.21324 -0.01293 -0.01230 18 1PX -0.21788 -0.03155 -0.14789 0.22855 0.15759 19 1PY -0.24683 0.02256 -0.10107 -0.16309 -0.12525 20 1PZ -0.00884 0.05288 -0.00640 -0.00496 -0.02139 21 6 C 1S 0.00516 -0.00901 -0.21506 -0.00888 -0.00235 22 1PX -0.20344 -0.00945 0.19524 0.21767 0.15399 23 1PY 0.22917 -0.04549 -0.11514 0.16902 0.12935 24 1PZ 0.02468 0.04473 -0.01621 -0.00659 0.03324 25 7 H 1S 0.22974 -0.00105 0.18581 -0.02023 -0.02278 26 8 H 1S 0.21215 -0.02365 -0.20736 -0.02075 -0.00336 27 9 H 1S 0.21173 0.02114 0.22181 -0.09495 -0.06343 28 10 H 1S 0.18593 -0.01021 -0.25518 -0.08731 -0.05544 29 11 C 1S -0.11287 0.02098 0.03511 0.01213 0.03062 30 1PX -0.21147 -0.02498 -0.28261 0.09540 0.05839 31 1PY 0.22410 -0.06309 0.19157 0.05852 0.04683 32 1PZ 0.05320 0.49729 -0.02229 0.32423 -0.38510 33 12 H 1S -0.14583 0.25986 -0.12780 0.17421 -0.18012 34 13 C 1S -0.12213 0.00489 -0.02263 0.03499 -0.00134 35 1PX -0.18657 0.00118 0.29992 0.07882 0.05593 36 1PY -0.20610 0.01501 0.20119 -0.02110 -0.10479 37 1PZ 0.00284 0.41362 0.00553 -0.32183 0.47641 38 14 H 1S -0.15059 0.22556 0.11991 -0.14799 0.25054 39 15 H 1S -0.15669 -0.19382 0.11517 0.19443 -0.25719 40 16 H 1S -0.17651 -0.25239 -0.08033 -0.16632 0.23265 41 17 S 1S 0.07477 -0.02847 -0.00116 -0.12270 -0.08999 42 1PX -0.06773 0.01348 -0.00606 -0.18805 -0.11911 43 1PY 0.00487 -0.01146 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1PY 0.00000 0.00000 0.70943 44 1PZ 0.00000 0.00000 0.00000 0.69746 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.10796 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+1 0.08182 47 1D-1 0.00000 0.04891 48 1D+2 0.00000 0.00000 0.02618 49 1D-2 0.00000 0.00000 0.00000 0.08202 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.91891 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.69303 52 1PY 0.00000 1.82532 53 1PZ 0.00000 0.00000 1.49753 54 19 O 1S 0.00000 0.00000 0.00000 1.94179 55 1PX 0.00000 0.00000 0.00000 0.00000 1.65335 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.85602 57 1PZ 0.00000 1.48504 Gross orbital populations: 1 1 1 C 1S 1.10877 2 1PX 0.94677 3 1PY 1.06734 4 1PZ 0.98454 5 2 C 1S 1.08119 6 1PX 0.98358 7 1PY 0.93514 8 1PZ 1.04527 9 3 C 1S 1.07935 10 1PX 0.98242 11 1PY 0.94071 12 1PZ 1.07063 13 4 C 1S 1.10796 14 1PX 0.94377 15 1PY 1.06416 16 1PZ 0.97654 17 5 C 1S 1.11032 18 1PX 1.05224 19 1PY 0.99391 20 1PZ 0.98868 21 6 C 1S 1.11048 22 1PX 1.05188 23 1PY 0.99121 24 1PZ 0.97941 25 7 H 1S 0.83770 26 8 H 1S 0.83931 27 9 H 1S 0.84264 28 10 H 1S 0.84361 29 11 C 1S 1.09691 30 1PX 1.12449 31 1PY 1.23784 32 1PZ 1.23347 33 12 H 1S 0.74229 34 13 C 1S 1.10203 35 1PX 1.11903 36 1PY 1.22272 37 1PZ 1.23510 38 14 H 1S 0.76949 39 15 H 1S 0.73629 40 16 H 1S 0.75588 41 17 S 1S 1.34167 42 1PX 0.69850 43 1PY 0.70943 44 1PZ 0.69746 45 1D 0 0.10796 46 1D+1 0.08182 47 1D-1 0.04891 48 1D+2 0.02618 49 1D-2 0.08202 50 18 O 1S 1.91891 51 1PX 1.69303 52 1PY 1.82532 53 1PZ 1.49753 54 19 O 1S 1.94179 55 1PX 1.65335 56 1PY 1.85602 57 1PZ 1.48504 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.107422 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.045176 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.073112 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092436 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.145150 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.132969 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.837698 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.839313 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842642 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.843610 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.692696 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.742286 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.678891 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.769491 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.736290 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.755877 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 3.793943 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.934796 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.936201 Mulliken charges: 1 1 C -0.107422 2 C -0.045176 3 C -0.073112 4 C -0.092436 5 C -0.145150 6 C -0.132969 7 H 0.162302 8 H 0.160687 9 H 0.157358 10 H 0.156390 11 C -0.692696 12 H 0.257714 13 C -0.678891 14 H 0.230509 15 H 0.263710 16 H 0.244123 17 S 2.206057 18 O -0.934796 19 O -0.936201 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054880 2 C -0.045176 3 C -0.073112 4 C 0.068250 5 C 0.012208 6 C 0.023421 11 C -0.190859 13 C -0.184672 17 S 2.206057 18 O -0.934796 19 O -0.936201 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.1635 Y= -0.1476 Z= -0.1453 Tot= 7.1665 N-N= 3.447352391997D+02 E-N=-6.163398860458D+02 KE=-3.433782867939D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.257266 -1.139550 2 O -1.104954 -1.058908 3 O -1.076475 -1.036163 4 O -1.026084 -0.890325 5 O -0.974673 -0.896118 6 O -0.959517 -0.844865 7 O -0.887685 -0.830358 8 O -0.804609 -0.770946 9 O -0.795962 -0.740141 10 O -0.728374 -0.637445 11 O -0.666841 -0.625366 12 O -0.654255 -0.594549 13 O -0.639082 -0.603955 14 O -0.608038 -0.529211 15 O -0.605098 -0.546097 16 O -0.566837 -0.505656 17 O -0.556557 -0.532021 18 O -0.528548 -0.430954 19 O -0.524526 -0.419208 20 O -0.502257 -0.406389 21 O -0.488822 -0.429842 22 O -0.488630 -0.448029 23 O -0.461172 -0.409860 24 O -0.414837 -0.278672 25 O -0.405005 -0.274021 26 O -0.398433 -0.266580 27 O -0.394442 -0.267841 28 O -0.386376 -0.375848 29 O -0.371301 -0.379996 30 V -0.043792 -0.299835 31 V -0.033572 -0.217183 32 V -0.014002 -0.283696 33 V 0.049880 -0.136722 34 V 0.057079 -0.245676 35 V 0.068490 -0.104550 36 V 0.078190 -0.113540 37 V 0.097099 -0.195972 38 V 0.098880 -0.199087 39 V 0.122440 -0.220512 40 V 0.126141 -0.185691 41 V 0.143337 -0.199089 42 V 0.146390 -0.208199 43 V 0.148556 -0.259869 44 V 0.153982 -0.257830 45 V 0.166003 -0.226324 46 V 0.167731 -0.236460 47 V 0.177648 -0.248483 48 V 0.181728 -0.236111 49 V 0.190641 -0.241440 50 V 0.198983 -0.230946 51 V 0.199668 -0.234164 52 V 0.202164 -0.211538 53 V 0.226170 -0.123100 54 V 0.226758 -0.121235 55 V 0.232936 -0.120540 56 V 0.242179 -0.110186 57 V 0.257598 -0.060926 Total kinetic energy from orbitals=-3.433782867939D+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 -0.050466647 -0.005421921 0.000129931 2 6 0.198809595 -0.072693001 0.002631491 3 6 0.203791970 0.074030939 0.003015095 4 6 -0.050655815 0.005308944 0.000048145 5 6 0.021013552 0.041958069 0.000000416 6 6 0.020955840 -0.042046869 0.000023429 7 1 -0.001541732 0.000893192 0.000081748 8 1 -0.001525945 -0.000888380 0.000007773 9 1 0.000676994 -0.000520379 -0.000002492 10 1 0.000741070 0.000539209 -0.000007535 11 6 -0.118306662 0.001537392 0.004841324 12 1 0.012843199 -0.057392244 -0.028459831 13 6 -0.119259623 -0.013042240 -0.020365976 14 1 0.012422788 0.051991018 -0.022815182 15 1 0.009500091 0.042547928 0.024123232 16 1 0.011441718 -0.045848180 0.025176239 17 16 -0.261993884 0.022087527 -0.019844935 18 8 0.041819803 -0.024062949 -0.055008404 19 8 0.069733688 0.021021945 0.086425532 ------------------------------------------------------------------- Cartesian Forces: Max 0.261993884 RMS 0.063646669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.164406707 RMS 0.032725143 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01203 0.01474 0.01599 0.01751 0.01823 Eigenvalues --- 0.01997 0.02077 0.02127 0.02194 0.02449 Eigenvalues --- 0.04777 0.04964 0.05815 0.06108 0.06873 Eigenvalues --- 0.07180 0.08308 0.08388 0.08674 0.08959 Eigenvalues --- 0.13315 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16882 0.22000 0.22479 0.23320 0.24144 Eigenvalues --- 0.24660 0.28046 0.31207 0.33007 0.34028 Eigenvalues --- 0.34808 0.34809 0.34965 0.34965 0.35022 Eigenvalues --- 0.35996 0.36003 0.36050 0.36060 0.36598 Eigenvalues --- 0.45948 0.52924 0.53422 0.54624 0.54861 Eigenvalues --- 0.61117 RFO step: Lambda=-2.08475252D-01 EMin= 1.20349066D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.566 Iteration 1 RMS(Cart)= 0.04267085 RMS(Int)= 0.00134040 Iteration 2 RMS(Cart)= 0.00126975 RMS(Int)= 0.00076933 Iteration 3 RMS(Cart)= 0.00000148 RMS(Int)= 0.00076932 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076932 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78435 -0.03344 0.00000 -0.03425 -0.03426 2.75009 R2 2.54496 0.02372 0.00000 0.01796 0.01797 2.56293 R3 2.05987 0.00091 0.00000 0.00093 0.00093 2.06080 R4 2.81087 -0.05289 0.00000 -0.05119 -0.05173 2.75914 R5 2.53882 0.16061 0.00000 0.11929 0.11904 2.65786 R6 2.78438 -0.03365 0.00000 -0.03442 -0.03443 2.74995 R7 2.53925 0.16441 0.00000 0.12256 0.12227 2.66152 R8 2.54496 0.02356 0.00000 0.01787 0.01788 2.56284 R9 2.05987 0.00091 0.00000 0.00093 0.00093 2.06079 R10 2.75561 -0.03171 0.00000 -0.02979 -0.02976 2.72585 R11 2.05731 0.00084 0.00000 0.00085 0.00085 2.05816 R12 2.05731 0.00091 0.00000 0.00092 0.00092 2.05823 R13 2.04077 0.03511 0.00000 0.03495 0.03495 2.07572 R14 2.04003 0.02921 0.00000 0.02905 0.02905 2.06909 R15 3.25411 0.09850 0.00000 0.09898 0.09937 3.35347 R16 2.03988 0.02860 0.00000 0.02844 0.02844 2.06832 R17 2.04089 0.02858 0.00000 0.02845 0.02845 2.06934 R18 3.34482 0.07717 0.00000 0.08344 0.08390 3.42872 R19 2.93767 -0.07189 0.00000 -0.04964 -0.04964 2.88803 R20 3.07890 -0.11227 0.00000 -0.09513 -0.09513 2.98377 A1 2.13219 -0.00152 0.00000 -0.00149 -0.00158 2.13061 A2 2.03056 -0.00081 0.00000 -0.00167 -0.00163 2.02893 A3 2.12044 0.00234 0.00000 0.00316 0.00321 2.12365 A4 2.04479 0.00857 0.00000 0.00811 0.00824 2.05303 A5 2.09607 0.00635 0.00000 0.00817 0.00851 2.10458 A6 2.14233 -0.01492 0.00000 -0.01629 -0.01675 2.12557 A7 2.04474 0.00920 0.00000 0.00855 0.00870 2.05344 A8 2.14234 -0.01555 0.00000 -0.01631 -0.01682 2.12552 A9 2.09611 0.00635 0.00000 0.00776 0.00811 2.10422 A10 2.13220 -0.00168 0.00000 -0.00159 -0.00168 2.13051 A11 2.03056 -0.00072 0.00000 -0.00160 -0.00155 2.02901 A12 2.12043 0.00240 0.00000 0.00319 0.00323 2.12366 A13 2.10624 -0.00734 0.00000 -0.00684 -0.00689 2.09934 A14 2.12945 0.00351 0.00000 0.00318 0.00321 2.13265 A15 2.04750 0.00383 0.00000 0.00366 0.00369 2.05119 A16 2.10623 -0.00723 0.00000 -0.00675 -0.00680 2.09943 A17 2.12945 0.00347 0.00000 0.00315 0.00318 2.13263 A18 2.04751 0.00376 0.00000 0.00359 0.00362 2.05113 A19 2.15887 0.00122 0.00000 0.00240 -0.00180 2.15707 A20 2.15346 -0.00121 0.00000 -0.00245 -0.00517 2.14829 A21 1.57442 0.03860 0.00000 0.05581 0.05591 1.63034 A22 1.97085 -0.00002 0.00000 0.00005 -0.00242 1.96843 A23 1.52012 0.01478 0.00000 0.04349 0.04364 1.56376 A24 1.61768 0.00613 0.00000 0.02639 0.02616 1.64383 A25 2.15356 0.00572 0.00000 0.00767 0.00437 2.15793 A26 2.15866 -0.00515 0.00000 -0.00662 -0.00955 2.14911 A27 1.55704 0.04300 0.00000 0.05865 0.05891 1.61595 A28 1.97096 -0.00061 0.00000 -0.00111 -0.00309 1.96788 A29 1.52375 0.01029 0.00000 0.03726 0.03693 1.56068 A30 1.63332 0.00270 0.00000 0.02130 0.02135 1.65467 A31 2.00264 -0.05059 0.00000 -0.08069 -0.08010 1.92254 A32 1.97051 -0.00148 0.00000 -0.00039 0.00052 1.97103 A33 1.81714 0.02307 0.00000 0.03038 0.02910 1.84625 A34 1.70319 0.03101 0.00000 0.04758 0.04692 1.75011 A35 2.03023 0.00028 0.00000 -0.00094 -0.00118 2.02906 A36 1.94597 -0.00381 0.00000 0.00297 0.00269 1.94867 D1 0.00008 0.00039 0.00000 0.00063 0.00065 0.00073 D2 -3.14153 -0.00108 0.00000 -0.00173 -0.00172 3.13994 D3 -3.14153 0.00049 0.00000 0.00081 0.00082 -3.14070 D4 0.00005 -0.00098 0.00000 -0.00155 -0.00154 -0.00149 D5 -0.00001 -0.00030 0.00000 -0.00049 -0.00047 -0.00048 D6 3.14158 -0.00009 0.00000 -0.00013 -0.00013 3.14145 D7 -3.14158 -0.00041 0.00000 -0.00068 -0.00066 3.14095 D8 0.00000 -0.00019 0.00000 -0.00032 -0.00032 -0.00032 D9 -0.00011 -0.00020 0.00000 -0.00029 -0.00035 -0.00046 D10 3.14148 -0.00034 0.00000 -0.00074 -0.00062 3.14085 D11 3.14150 0.00131 0.00000 0.00214 0.00205 -3.13964 D12 -0.00010 0.00117 0.00000 0.00169 0.00177 0.00168 D13 1.57516 -0.03793 0.00000 -0.07734 -0.07736 1.49780 D14 -1.56590 0.03428 0.00000 0.07022 0.07003 -1.49588 D15 3.08052 0.00251 0.00000 0.00570 0.00599 3.08651 D16 -1.56645 -0.03949 0.00000 -0.07984 -0.07982 -1.64627 D17 1.57567 0.03272 0.00000 0.06772 0.06756 1.64323 D18 -0.06110 0.00096 0.00000 0.00320 0.00353 -0.05757 D19 0.00008 -0.00008 0.00000 -0.00018 -0.00011 -0.00004 D20 -3.14153 -0.00002 0.00000 -0.00009 -0.00003 -3.14156 D21 -3.14151 0.00005 0.00000 0.00026 0.00016 -3.14136 D22 0.00007 0.00012 0.00000 0.00035 0.00024 0.00031 D23 1.57521 0.04070 0.00000 0.08387 0.08352 1.65873 D24 -1.56643 -0.03559 0.00000 -0.07396 -0.07399 -1.64042 D25 0.06291 -0.00280 0.00000 -0.00559 -0.00611 0.05681 D26 -1.56639 0.04056 0.00000 0.08341 0.08324 -1.48314 D27 1.57516 -0.03573 0.00000 -0.07443 -0.07427 1.50089 D28 -3.07868 -0.00294 0.00000 -0.00606 -0.00639 -3.08507 D29 0.00000 0.00019 0.00000 0.00035 0.00031 0.00031 D30 3.14158 0.00006 0.00000 0.00010 0.00008 -3.14152 D31 -3.14158 0.00012 0.00000 0.00025 0.00022 -3.14136 D32 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 D33 -0.00004 0.00000 0.00000 -0.00001 -0.00002 -0.00006 D34 3.14156 -0.00020 0.00000 -0.00035 -0.00034 3.14122 D35 3.14157 0.00013 0.00000 0.00022 0.00020 -3.14142 D36 -0.00002 -0.00008 0.00000 -0.00012 -0.00012 -0.00014 D37 -0.09682 0.00606 0.00000 0.01231 0.01220 -0.08463 D38 -2.02785 -0.00062 0.00000 0.00276 0.00248 -2.02537 D39 2.14189 -0.01005 0.00000 -0.02023 -0.02040 2.12149 D40 -2.25634 0.00754 0.00000 0.01447 0.01395 -2.24239 D41 2.09582 0.00086 0.00000 0.00491 0.00423 2.10005 D42 -0.01762 -0.00858 0.00000 -0.01808 -0.01865 -0.03628 D43 2.05757 0.00733 0.00000 0.01406 0.01422 2.07179 D44 0.12655 0.00065 0.00000 0.00450 0.00450 0.13105 D45 -1.98690 -0.00878 0.00000 -0.01848 -0.01838 -2.00528 D46 0.09680 -0.00558 0.00000 -0.01164 -0.01147 0.08533 D47 2.18388 -0.00953 0.00000 -0.01674 -0.01758 2.16630 D48 -2.02975 0.00577 0.00000 0.01665 0.01595 -2.01380 D49 2.25193 -0.00316 0.00000 -0.00957 -0.00851 2.24342 D50 -1.94417 -0.00710 0.00000 -0.01468 -0.01462 -1.95879 D51 0.12538 0.00820 0.00000 0.01872 0.01892 0.14430 D52 -2.06219 -0.00334 0.00000 -0.00941 -0.00912 -2.07131 D53 0.02489 -0.00728 0.00000 -0.01452 -0.01522 0.00967 D54 2.09444 0.00802 0.00000 0.01888 0.01831 2.11275 Item Value Threshold Converged? Maximum Force 0.164407 0.000450 NO RMS Force 0.032725 0.000300 NO Maximum Displacement 0.204580 0.001800 NO RMS Displacement 0.042515 0.001200 NO Predicted change in Energy=-9.917161D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.714141 1.405382 -0.003857 2 6 0 -0.575285 0.730674 -0.005606 3 6 0 -0.575517 -0.729395 -0.001726 4 6 0 0.713355 -1.404990 0.003014 5 6 0 1.884669 -0.721407 0.003832 6 6 0 1.885063 0.721044 0.000339 7 1 0 0.688030 2.495596 -0.005955 8 1 0 0.686536 -2.495182 0.005814 9 1 0 2.850387 -1.224983 0.007312 10 1 0 2.851118 1.224060 0.001520 11 6 0 -1.772850 -1.471029 -0.002159 12 1 0 -2.245344 -1.861775 -0.913532 13 6 0 -1.770698 1.471729 -0.007972 14 1 0 -2.249536 1.847182 -0.917750 15 1 0 -2.244779 1.845939 0.905450 16 1 0 -2.249238 -1.837604 0.912998 17 16 0 -2.793702 -0.023388 -0.108630 18 8 0 -3.681711 0.170712 1.119945 19 8 0 -3.649290 -0.197068 -1.424252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455284 0.000000 3 C 2.494091 1.460074 0.000000 4 C 2.810381 2.494340 1.455212 0.000000 5 C 2.427638 2.856572 2.460205 1.356195 0.000000 6 C 1.356243 2.460374 2.856262 2.427536 1.442455 7 H 1.090529 2.170464 3.463688 3.900679 3.432368 8 H 3.900674 3.463881 2.170447 1.090525 2.140515 9 H 3.388583 3.944615 3.461576 2.144604 1.089134 10 H 2.144663 3.461751 3.944341 3.388502 2.172297 11 C 3.802481 2.506327 1.408413 2.487087 3.733552 12 H 4.501152 3.214688 2.214045 3.130911 4.381666 13 C 2.485728 1.406478 2.504684 3.800810 4.262827 14 H 3.132693 2.209460 3.206274 4.494792 4.953647 15 H 3.126681 2.204779 3.200273 4.487036 4.945353 16 H 4.487671 3.200314 2.205944 3.129246 4.377404 17 S 3.789105 2.345336 2.330283 3.771039 4.731493 18 O 4.702218 3.351165 3.422978 4.800726 5.746840 19 O 4.860545 3.510381 3.428562 4.746455 5.739256 6 7 8 9 10 6 C 0.000000 7 H 2.140552 0.000000 8 H 3.432289 4.990792 0.000000 9 H 2.172308 4.303333 2.509115 0.000000 10 H 1.089169 2.509145 4.303278 2.449051 0.000000 11 C 4.264448 4.667983 2.664119 4.629789 5.352065 12 H 4.956448 5.330578 3.137247 5.217272 6.027738 13 C 3.732049 2.663391 4.666323 5.350413 4.628457 14 H 4.382464 3.143423 5.322557 6.025210 5.220155 15 H 4.374953 3.139121 5.314818 6.016472 5.212676 16 H 4.946926 5.314945 3.142317 5.215529 6.018157 17 S 4.738871 4.298637 4.270236 5.771742 5.782063 18 O 5.704854 5.076158 5.237352 6.771574 6.711056 19 O 5.788045 5.298524 5.111341 6.734374 6.804979 11 12 13 14 15 11 C 0.000000 12 H 1.098423 0.000000 13 C 2.942765 3.486771 0.000000 14 H 3.475064 3.708962 1.094507 0.000000 15 H 3.471131 4.129872 1.095046 1.823207 0.000000 16 H 1.094913 1.826694 3.468266 4.114522 3.683554 17 S 1.774582 2.080440 1.814399 2.109461 2.196374 18 O 2.756480 3.213904 2.572317 3.002313 2.217470 19 O 2.677005 2.236772 2.884413 2.528797 3.402065 16 17 18 19 16 H 0.000000 17 S 2.152102 0.000000 18 O 2.475507 1.528277 0.000000 19 O 3.180290 1.578942 2.570846 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 -1.883220 1.400353 0.086500 2 6 0 -0.591026 0.734786 0.015027 3 6 0 -0.583938 -0.722686 -0.071823 4 6 0 -1.869220 -1.405051 -0.080085 5 6 0 -3.043365 -0.729930 -0.010372 6 6 0 -3.050542 0.709973 0.075095 7 1 0 -1.862261 2.488839 0.149841 8 1 0 -1.837289 -2.493141 -0.145557 9 1 0 -4.006404 -1.238588 -0.016341 10 1 0 -4.018655 1.206138 0.128631 11 6 0 0.616482 -1.455578 -0.145922 12 1 0 1.115595 -1.894357 0.728659 13 6 0 0.600457 1.482049 0.027167 14 1 0 1.102214 1.808352 0.943526 15 1 0 1.047576 1.910413 -0.876003 16 1 0 1.069392 -1.766680 -1.092982 17 16 0 1.632950 -0.009881 0.014991 18 8 0 2.486073 0.259141 -1.224137 19 8 0 2.525036 -0.252440 1.294993 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4022386 0.7126549 0.6239985 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 342.0382954835 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3cheleprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 0.009426 0.000528 0.000256 Ang= 1.08 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) = 0.255214421859E-01 A.U. after 17 cycles NFock= 16 Conv=0.71D-08 -V/T= 1.0007 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 -0.042274771 -0.001742600 -0.000063243 2 6 0.107094448 -0.034356168 0.001619185 3 6 0.108752113 0.034212206 0.001822636 4 6 -0.042587099 0.001603862 -0.000090623 5 6 0.016206751 0.031060243 -0.000040395 6 6 0.016134114 -0.031065409 0.000133545 7 1 0.000108791 0.000723115 0.000041900 8 1 0.000134503 -0.000717713 0.000011051 9 1 -0.000180877 -0.001323234 0.000000044 10 1 -0.000160101 0.001329261 -0.000007479 11 6 -0.078468141 0.041673719 -0.000122957 12 1 0.020604668 -0.040723466 -0.012084798 13 6 -0.080113681 -0.049470055 -0.016859514 14 1 0.019754524 0.038633232 -0.010298105 15 1 0.015959297 0.030273167 0.011213120 16 1 0.017960355 -0.033106296 0.011969544 17 16 -0.175789107 0.014448259 -0.012187297 18 8 0.037612142 -0.017042906 -0.044569545 19 8 0.059252069 0.015590784 0.069512932 ------------------------------------------------------------------- Cartesian Forces: Max 0.175789107 RMS 0.041754032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091742409 RMS 0.019551104 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.42D-02 DEPred=-9.92D-02 R= 9.50D-01 TightC=F SS= 1.41D+00 RLast= 3.74D-01 DXNew= 5.0454D-01 1.1225D+00 Trust test= 9.50D-01 RLast= 3.74D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.08087076 RMS(Int)= 0.00810713 Iteration 2 RMS(Cart)= 0.00822666 RMS(Int)= 0.00464746 Iteration 3 RMS(Cart)= 0.00004305 RMS(Int)= 0.00464735 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00464735 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75009 -0.02728 -0.06852 0.00000 -0.06859 2.68150 R2 2.56293 0.01778 0.03595 0.00000 0.03603 2.59896 R3 2.06080 0.00072 0.00186 0.00000 0.00186 2.06266 R4 2.75914 -0.04046 -0.10346 0.00000 -0.10612 2.65302 R5 2.65786 0.07047 0.23807 0.00000 0.23698 2.89484 R6 2.74995 -0.02749 -0.06886 0.00000 -0.06895 2.68100 R7 2.66152 0.07103 0.24454 0.00000 0.24314 2.90466 R8 2.56284 0.01775 0.03576 0.00000 0.03583 2.59866 R9 2.06079 0.00071 0.00185 0.00000 0.00185 2.06265 R10 2.72585 -0.02191 -0.05952 0.00000 -0.05936 2.66648 R11 2.05816 0.00045 0.00170 0.00000 0.00170 2.05987 R12 2.05823 0.00047 0.00184 0.00000 0.00184 2.06007 R13 2.07572 0.01565 0.06990 0.00000 0.06990 2.14562 R14 2.06909 0.01327 0.05811 0.00000 0.05811 2.12719 R15 3.35347 0.04839 0.19873 0.00000 0.20043 3.55391 R16 2.06832 0.01317 0.05689 0.00000 0.05689 2.12521 R17 2.06934 0.01279 0.05691 0.00000 0.05691 2.12624 R18 3.42872 0.03386 0.16780 0.00000 0.16997 3.59869 R19 2.88803 -0.05985 -0.09929 0.00000 -0.09929 2.78874 R20 2.98377 -0.09174 -0.19027 0.00000 -0.19027 2.79350 A1 2.13061 -0.00234 -0.00316 0.00000 -0.00365 2.12695 A2 2.02893 0.00130 -0.00326 0.00000 -0.00301 2.02592 A3 2.12365 0.00104 0.00642 0.00000 0.00667 2.13031 A4 2.05303 0.00758 0.01649 0.00000 0.01720 2.07023 A5 2.10458 -0.00055 0.01701 0.00000 0.01886 2.12344 A6 2.12557 -0.00703 -0.03350 0.00000 -0.03608 2.08949 A7 2.05344 0.00801 0.01741 0.00000 0.01828 2.07172 A8 2.12552 -0.00731 -0.03364 0.00000 -0.03654 2.08898 A9 2.10422 -0.00070 0.01623 0.00000 0.01826 2.12248 A10 2.13051 -0.00246 -0.00336 0.00000 -0.00390 2.12662 A11 2.02901 0.00138 -0.00311 0.00000 -0.00284 2.02617 A12 2.12366 0.00107 0.00647 0.00000 0.00674 2.13040 A13 2.09934 -0.00543 -0.01379 0.00000 -0.01407 2.08527 A14 2.13265 0.00142 0.00641 0.00000 0.00656 2.13921 A15 2.05119 0.00401 0.00737 0.00000 0.00751 2.05870 A16 2.09943 -0.00537 -0.01359 0.00000 -0.01386 2.08557 A17 2.13263 0.00140 0.00636 0.00000 0.00649 2.13912 A18 2.05113 0.00397 0.00724 0.00000 0.00737 2.05850 A19 2.15707 -0.00474 -0.00360 0.00000 -0.02831 2.12876 A20 2.14829 -0.00427 -0.01035 0.00000 -0.02636 2.12193 A21 1.63034 0.02299 0.11183 0.00000 0.11211 1.74244 A22 1.96843 0.00178 -0.00484 0.00000 -0.02009 1.94834 A23 1.56376 0.01602 0.08728 0.00000 0.08909 1.65285 A24 1.64383 0.00934 0.05231 0.00000 0.05166 1.69549 A25 2.15793 -0.00063 0.00874 0.00000 -0.01114 2.14679 A26 2.14911 -0.00730 -0.01910 0.00000 -0.03613 2.11298 A27 1.61595 0.02561 0.11782 0.00000 0.11896 1.73491 A28 1.96788 0.00148 -0.00618 0.00000 -0.01833 1.94955 A29 1.56068 0.01321 0.07386 0.00000 0.07246 1.63314 A30 1.65467 0.00690 0.04270 0.00000 0.04393 1.69860 A31 1.92254 -0.03386 -0.16020 0.00000 -0.15639 1.76615 A32 1.97103 -0.00086 0.00103 0.00000 0.00640 1.97743 A33 1.84625 0.01430 0.05821 0.00000 0.05062 1.89687 A34 1.75011 0.02043 0.09384 0.00000 0.08944 1.83955 A35 2.02906 -0.00180 -0.00235 0.00000 -0.00313 2.02593 A36 1.94867 0.00023 0.00539 0.00000 0.00356 1.95223 D1 0.00073 0.00041 0.00129 0.00000 0.00145 0.00218 D2 3.13994 -0.00073 -0.00344 0.00000 -0.00318 3.13675 D3 -3.14070 0.00042 0.00165 0.00000 0.00174 -3.13896 D4 -0.00149 -0.00072 -0.00308 0.00000 -0.00290 -0.00439 D5 -0.00048 -0.00023 -0.00094 0.00000 -0.00080 -0.00128 D6 3.14145 -0.00010 -0.00026 0.00000 -0.00028 3.14117 D7 3.14095 -0.00024 -0.00131 0.00000 -0.00111 3.13984 D8 -0.00032 -0.00012 -0.00064 0.00000 -0.00059 -0.00090 D9 -0.00046 -0.00031 -0.00070 0.00000 -0.00113 -0.00160 D10 3.14085 -0.00039 -0.00125 0.00000 -0.00075 3.14010 D11 -3.13964 0.00083 0.00410 0.00000 0.00333 -3.13631 D12 0.00168 0.00075 0.00355 0.00000 0.00371 0.00539 D13 1.49780 -0.03062 -0.15471 0.00000 -0.15260 1.34520 D14 -1.49588 0.02665 0.14005 0.00000 0.13666 -1.35922 D15 3.08651 0.00230 0.01198 0.00000 0.01338 3.09989 D16 -1.64627 -0.03178 -0.15964 0.00000 -0.15721 -1.80349 D17 1.64323 0.02549 0.13512 0.00000 0.13205 1.77528 D18 -0.05757 0.00114 0.00705 0.00000 0.00877 -0.04880 D19 -0.00004 0.00004 -0.00023 0.00000 0.00023 0.00019 D20 -3.14156 0.00004 -0.00006 0.00000 0.00031 -3.14124 D21 -3.14136 0.00013 0.00032 0.00000 -0.00016 -3.14151 D22 0.00031 0.00012 0.00048 0.00000 -0.00007 0.00024 D23 1.65873 0.03181 0.16705 0.00000 0.16191 1.82064 D24 -1.64042 -0.02828 -0.14798 0.00000 -0.14583 -1.78625 D25 0.05681 -0.00240 -0.01221 0.00000 -0.01470 0.04211 D26 -1.48314 0.03172 0.16648 0.00000 0.16231 -1.32084 D27 1.50089 -0.02837 -0.14854 0.00000 -0.14543 1.35546 D28 -3.08507 -0.00249 -0.01278 0.00000 -0.01430 -3.09937 D29 0.00031 0.00014 0.00062 0.00000 0.00042 0.00073 D30 -3.14152 0.00001 0.00016 0.00000 0.00004 -3.14149 D31 -3.14136 0.00015 0.00045 0.00000 0.00033 -3.14103 D32 -0.00001 0.00002 -0.00001 0.00000 -0.00006 -0.00007 D33 -0.00006 -0.00005 -0.00004 0.00000 -0.00013 -0.00019 D34 3.14122 -0.00017 -0.00069 0.00000 -0.00063 3.14059 D35 -3.14142 0.00007 0.00040 0.00000 0.00023 -3.14119 D36 -0.00014 -0.00005 -0.00025 0.00000 -0.00027 -0.00041 D37 -0.08463 0.00446 0.02440 0.00000 0.02355 -0.06107 D38 -2.02537 0.00018 0.00496 0.00000 0.00379 -2.02158 D39 2.12149 -0.00931 -0.04081 0.00000 -0.04140 2.08009 D40 -2.24239 0.00743 0.02790 0.00000 0.02405 -2.21834 D41 2.10005 0.00314 0.00846 0.00000 0.00428 2.10434 D42 -0.03628 -0.00635 -0.03731 0.00000 -0.04090 -0.07718 D43 2.07179 0.00420 0.02844 0.00000 0.02913 2.10092 D44 0.13105 -0.00008 0.00900 0.00000 0.00936 0.14041 D45 -2.00528 -0.00957 -0.03677 0.00000 -0.03583 -2.04111 D46 0.08533 -0.00417 -0.02295 0.00000 -0.02196 0.06337 D47 2.16630 -0.00848 -0.03516 0.00000 -0.03978 2.12652 D48 -2.01380 0.00478 0.03191 0.00000 0.02795 -1.98585 D49 2.24342 -0.00372 -0.01702 0.00000 -0.01064 2.23279 D50 -1.95879 -0.00802 -0.02923 0.00000 -0.02846 -1.98725 D51 0.14430 0.00523 0.03784 0.00000 0.03927 0.18356 D52 -2.07131 -0.00091 -0.01824 0.00000 -0.01682 -2.08813 D53 0.00967 -0.00522 -0.03045 0.00000 -0.03465 -0.02498 D54 2.11275 0.00804 0.03662 0.00000 0.03308 2.14583 Item Value Threshold Converged? Maximum Force 0.091742 0.000450 NO RMS Force 0.019551 0.000300 NO Maximum Displacement 0.420184 0.001800 NO RMS Displacement 0.084247 0.001200 NO Predicted change in Energy=-5.209984D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760285 1.382959 -0.011168 2 6 0 -0.485330 0.703295 -0.016438 3 6 0 -0.485326 -0.700581 -0.005488 4 6 0 0.759066 -1.381815 0.008400 5 6 0 1.956463 -0.705593 0.011597 6 6 0 1.957052 0.705414 0.001728 7 1 0 0.711910 2.473381 -0.017506 8 1 0 0.709368 -2.472160 0.016216 9 1 0 2.919071 -1.216919 0.022124 10 1 0 2.920281 1.215888 0.005502 11 6 0 -1.820581 -1.461955 -0.008893 12 1 0 -2.218311 -1.973892 -0.941038 13 6 0 -1.815720 1.462680 -0.024500 14 1 0 -2.238399 1.948048 -0.946730 15 1 0 -2.224436 1.927813 0.914961 16 1 0 -2.237650 -1.924722 0.928664 17 16 0 -3.016054 -0.013462 -0.106567 18 8 0 -3.876606 0.114509 1.085438 19 8 0 -3.809736 -0.137392 -1.347516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418988 0.000000 3 C 2.427492 1.403919 0.000000 4 C 2.764844 2.428337 1.418727 0.000000 5 C 2.406950 2.819238 2.441854 1.375154 0.000000 6 C 1.375312 2.442450 2.818170 2.406604 1.411042 7 H 1.091513 2.136958 3.392279 3.855572 3.414035 8 H 3.855552 3.392917 2.136881 1.091505 2.162412 9 H 3.379471 3.908791 3.443441 2.166333 1.090036 10 H 2.166511 3.444041 3.907829 3.379189 2.149667 11 C 3.841147 2.543867 1.537077 2.580949 3.852086 12 H 4.583136 3.320458 2.345168 3.180686 4.465964 13 C 2.577273 1.531884 2.539687 3.836895 4.351101 14 H 3.191662 2.342671 3.312769 4.580946 5.055400 15 H 3.172246 2.321947 3.283319 4.547173 5.023028 16 H 4.561978 3.297016 2.332766 3.181500 4.462944 17 S 4.027384 2.631810 2.624296 4.017106 5.021845 18 O 4.930747 3.614077 3.654486 4.988833 5.987520 19 O 4.998238 3.678342 3.629038 4.925550 5.951394 6 7 8 9 10 6 C 0.000000 7 H 2.162511 0.000000 8 H 3.413781 4.945657 0.000000 9 H 2.149712 4.300167 2.541348 0.000000 10 H 1.090141 2.541401 4.299994 2.432863 0.000000 11 C 4.355239 4.679793 2.724296 4.746082 5.444889 12 H 5.049866 5.405307 3.120243 5.281418 6.121745 13 C 3.848110 2.722220 4.675543 5.440650 4.742522 14 H 4.477222 3.137476 5.399522 6.128229 5.296677 15 H 4.451190 3.128781 5.364207 6.094437 5.272767 16 H 5.037097 5.379447 3.133236 5.283424 6.109002 17 S 5.025961 4.482191 4.465316 6.057274 6.063326 18 O 5.962815 5.275912 5.372639 7.006037 6.969718 19 O 5.982192 5.387982 5.266233 6.951124 6.996795 11 12 13 14 15 11 C 0.000000 12 H 1.135413 0.000000 13 C 2.924681 3.579406 0.000000 14 H 3.561213 3.921996 1.124610 0.000000 15 H 3.536543 4.320656 1.125160 1.861854 0.000000 16 H 1.125661 1.870449 3.544155 4.302959 3.852581 17 S 1.880646 2.275087 1.904345 2.271154 2.332107 18 O 2.812479 3.349323 2.701254 3.189874 2.459023 19 O 2.739182 2.463856 2.878663 2.641740 3.449210 16 17 18 19 16 H 0.000000 17 S 2.308794 0.000000 18 O 2.620919 1.475738 0.000000 19 O 3.293478 1.478257 2.446874 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 -1.974634 1.380205 0.052850 2 6 0 -0.727080 0.705544 0.008457 3 6 0 -0.722878 -0.697331 -0.045500 4 6 0 -1.965086 -1.382655 -0.051447 5 6 0 -3.164376 -0.711310 -0.006206 6 6 0 -3.169218 0.698724 0.046905 7 1 0 -1.929589 2.470104 0.091475 8 1 0 -1.912119 -2.472050 -0.093818 9 1 0 -4.125338 -1.225814 -0.010111 10 1 0 -4.133891 1.205325 0.081071 11 6 0 0.614507 -1.453257 -0.096334 12 1 0 1.035432 -1.991889 0.810231 13 6 0 0.600719 1.469495 0.008987 14 1 0 1.043186 1.928093 0.935626 15 1 0 0.985997 1.964704 -0.924989 16 1 0 1.011128 -1.885531 -1.057033 17 16 0 1.807320 -0.003788 0.017980 18 8 0 2.639508 0.163894 -1.189144 19 8 0 2.630036 -0.162496 1.235845 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4895923 0.6493667 0.5745612 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.2188357536 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3cheleprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999873 0.015929 0.000956 0.000457 Ang= 1.83 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) = -0.440965745772E-01 A.U. after 16 cycles NFock= 15 Conv=0.76D-08 -V/T= 0.9987 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 -0.022531761 0.010235789 -0.000326856 2 6 -0.018931757 0.026964526 -0.000218650 3 6 -0.020169481 -0.027863352 0.000325739 4 6 -0.022925760 -0.010435628 -0.000137347 5 6 0.008240006 0.007958974 0.000011181 6 6 0.008152619 -0.007829917 0.000147357 7 1 0.003223307 0.000711962 0.000003820 8 1 0.003242419 -0.000707599 0.000048763 9 1 -0.001811640 -0.002988168 0.000003603 10 1 -0.001849831 0.002979121 -0.000040254 11 6 -0.034478659 0.067507108 -0.005222449 12 1 0.027509011 -0.009749617 0.013721691 13 6 -0.036545870 -0.072628207 -0.009796073 14 1 0.027795176 0.013013892 0.010260762 15 1 0.023165881 0.008151952 -0.010148204 16 1 0.025084369 -0.009311181 -0.010057247 17 16 -0.018965216 0.004406135 0.008946527 18 8 0.023461286 -0.006248322 -0.014225178 19 8 0.028335901 0.005832531 0.016702815 ------------------------------------------------------------------- Cartesian Forces: Max 0.072628207 RMS 0.019769904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045900947 RMS 0.010604553 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01257 0.01493 0.01597 0.01806 0.01852 Eigenvalues --- 0.02004 0.02077 0.02134 0.02219 0.02446 Eigenvalues --- 0.04465 0.05994 0.06442 0.06575 0.07227 Eigenvalues --- 0.07410 0.08312 0.08623 0.08904 0.09503 Eigenvalues --- 0.10326 0.14133 0.15991 0.16000 0.16000 Eigenvalues --- 0.16004 0.22000 0.22370 0.23847 0.24204 Eigenvalues --- 0.24684 0.28968 0.31381 0.33117 0.33979 Eigenvalues --- 0.34547 0.34808 0.34810 0.34965 0.34965 Eigenvalues --- 0.35998 0.36029 0.36056 0.36377 0.37609 Eigenvalues --- 0.41587 0.51114 0.52735 0.53224 0.55321 Eigenvalues --- 0.60975 RFO step: Lambda=-5.09619703D-02 EMin= 1.25657129D-02 Quartic linear search produced a step of 0.03722. Iteration 1 RMS(Cart)= 0.05724930 RMS(Int)= 0.00573793 Iteration 2 RMS(Cart)= 0.00424719 RMS(Int)= 0.00399360 Iteration 3 RMS(Cart)= 0.00001618 RMS(Int)= 0.00399357 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00399357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68150 -0.00992 -0.00255 -0.02472 -0.02731 2.65419 R2 2.59896 0.00933 0.00134 0.01525 0.01663 2.61559 R3 2.06266 0.00057 0.00007 0.00136 0.00143 2.06409 R4 2.65302 -0.00276 -0.00395 -0.01505 -0.01921 2.63381 R5 2.89484 -0.04393 0.00882 -0.07627 -0.06747 2.82737 R6 2.68100 -0.01008 -0.00257 -0.02514 -0.02775 2.65326 R7 2.90466 -0.04590 0.00905 -0.07998 -0.07105 2.83360 R8 2.59866 0.00950 0.00133 0.01551 0.01687 2.61554 R9 2.06265 0.00056 0.00007 0.00134 0.00141 2.06405 R10 2.66648 0.00296 -0.00221 0.01033 0.00819 2.67467 R11 2.05987 -0.00020 0.00006 -0.00050 -0.00044 2.05943 R12 2.06007 -0.00024 0.00007 -0.00061 -0.00054 2.05953 R13 2.14562 -0.01651 0.00260 -0.04000 -0.03740 2.10822 R14 2.12719 -0.01384 0.00216 -0.03348 -0.03132 2.09587 R15 3.55391 -0.02122 0.00746 -0.05210 -0.04457 3.50933 R16 2.12521 -0.01324 0.00212 -0.03204 -0.02992 2.09528 R17 2.12624 -0.01352 0.00212 -0.03276 -0.03064 2.09560 R18 3.59869 -0.02572 0.00633 -0.07097 -0.06449 3.53420 R19 2.78874 -0.02571 -0.00370 -0.03607 -0.03977 2.74898 R20 2.79350 -0.02972 -0.00708 -0.05421 -0.06129 2.73221 A1 2.12695 -0.00588 -0.00014 -0.02387 -0.02421 2.10274 A2 2.02592 0.00629 -0.00011 0.02737 0.02736 2.05328 A3 2.13031 -0.00041 0.00025 -0.00350 -0.00314 2.12717 A4 2.07023 0.00546 0.00064 0.01825 0.01919 2.08942 A5 2.12344 -0.00644 0.00070 -0.00689 -0.00543 2.11801 A6 2.08949 0.00098 -0.00134 -0.01138 -0.01378 2.07571 A7 2.07172 0.00568 0.00068 0.01933 0.02035 2.09207 A8 2.08898 0.00088 -0.00136 -0.01246 -0.01498 2.07400 A9 2.12248 -0.00657 0.00068 -0.00687 -0.00537 2.11711 A10 2.12662 -0.00599 -0.00015 -0.02433 -0.02470 2.10192 A11 2.02617 0.00637 -0.00011 0.02769 0.02770 2.05386 A12 2.13040 -0.00038 0.00025 -0.00336 -0.00300 2.12740 A13 2.08527 0.00036 -0.00052 0.00528 0.00465 2.08992 A14 2.13921 -0.00377 0.00024 -0.01921 -0.01891 2.12030 A15 2.05870 0.00341 0.00028 0.01393 0.01426 2.07297 A16 2.08557 0.00036 -0.00052 0.00533 0.00471 2.09028 A17 2.13912 -0.00378 0.00024 -0.01928 -0.01899 2.12013 A18 2.05850 0.00342 0.00027 0.01395 0.01428 2.07278 A19 2.12876 -0.00924 -0.00105 -0.06386 -0.07654 2.05222 A20 2.12193 -0.00649 -0.00098 -0.05506 -0.06592 2.05600 A21 1.74244 0.00039 0.00417 0.02407 0.03018 1.77262 A22 1.94834 0.00267 -0.00075 0.00556 -0.01731 1.93103 A23 1.65285 0.01729 0.00332 0.13466 0.13980 1.79265 A24 1.69549 0.01386 0.00192 0.11183 0.11448 1.80997 A25 2.14679 -0.00702 -0.00041 -0.05764 -0.07038 2.07641 A26 2.11298 -0.00788 -0.00134 -0.05621 -0.06713 2.04585 A27 1.73491 0.00068 0.00443 0.02638 0.03283 1.76774 A28 1.94955 0.00287 -0.00068 0.00848 -0.01327 1.93628 A29 1.63314 0.01740 0.00270 0.14020 0.14470 1.77784 A30 1.69860 0.01281 0.00164 0.10073 0.10330 1.80190 A31 1.76615 -0.00278 -0.00582 -0.02528 -0.03302 1.73313 A32 1.97743 -0.00408 0.00024 -0.02237 -0.02167 1.95576 A33 1.89687 0.00003 0.00188 -0.00724 -0.00657 1.89030 A34 1.83955 0.00315 0.00333 0.01974 0.02287 1.86241 A35 2.02593 -0.00688 -0.00012 -0.04212 -0.04241 1.98352 A36 1.95223 0.00900 0.00013 0.06621 0.06667 2.01890 D1 0.00218 0.00031 0.00005 0.00240 0.00236 0.00454 D2 3.13675 -0.00020 -0.00012 -0.00055 -0.00058 3.13617 D3 -3.13896 0.00024 0.00006 0.00165 0.00165 -3.13732 D4 -0.00439 -0.00028 -0.00011 -0.00130 -0.00130 -0.00569 D5 -0.00128 -0.00008 -0.00003 -0.00036 -0.00032 -0.00160 D6 3.14117 -0.00009 -0.00001 -0.00069 -0.00065 3.14052 D7 3.13984 0.00000 -0.00004 0.00044 0.00043 3.14027 D8 -0.00090 -0.00001 -0.00002 0.00012 0.00010 -0.00080 D9 -0.00160 -0.00037 -0.00004 -0.00313 -0.00321 -0.00480 D10 3.14010 -0.00032 -0.00003 -0.00305 -0.00285 3.13725 D11 -3.13631 0.00017 0.00012 -0.00026 -0.00037 -3.13668 D12 0.00539 0.00022 0.00014 -0.00018 -0.00001 0.00538 D13 1.34520 -0.01826 -0.00568 -0.16033 -0.16006 1.18514 D14 -1.35922 0.01494 0.00509 0.13455 0.13434 -1.22488 D15 3.09989 0.00153 0.00050 0.01326 0.01369 3.11358 D16 -1.80349 -0.01876 -0.00585 -0.16319 -0.16285 -1.96634 D17 1.77528 0.01443 0.00491 0.13169 0.13155 1.90683 D18 -0.04880 0.00102 0.00033 0.01040 0.01090 -0.03790 D19 0.00019 0.00019 0.00001 0.00192 0.00198 0.00217 D20 -3.14124 0.00010 0.00001 0.00090 0.00097 -3.14027 D21 -3.14151 0.00014 -0.00001 0.00184 0.00161 -3.13990 D22 0.00024 0.00005 0.00000 0.00082 0.00061 0.00085 D23 1.82064 0.01711 0.00603 0.14999 0.14949 1.97014 D24 -1.78625 -0.01636 -0.00543 -0.14492 -0.14493 -1.93118 D25 0.04211 -0.00137 -0.00055 -0.01061 -0.01135 0.03076 D26 -1.32084 0.01716 0.00604 0.15007 0.14985 -1.17098 D27 1.35546 -0.01631 -0.00541 -0.14484 -0.14457 1.21089 D28 -3.09937 -0.00132 -0.00053 -0.01053 -0.01099 -3.11036 D29 0.00073 0.00003 0.00002 0.00010 0.00005 0.00078 D30 -3.14149 -0.00005 0.00000 -0.00056 -0.00056 3.14114 D31 -3.14103 0.00013 0.00001 0.00119 0.00110 -3.13993 D32 -0.00007 0.00005 0.00000 0.00053 0.00049 0.00043 D33 -0.00019 -0.00009 0.00000 -0.00089 -0.00087 -0.00106 D34 3.14059 -0.00009 -0.00002 -0.00060 -0.00057 3.14002 D35 -3.14119 -0.00001 0.00001 -0.00024 -0.00027 -3.14146 D36 -0.00041 0.00000 -0.00001 0.00005 0.00004 -0.00037 D37 -0.06107 0.00182 0.00088 0.01490 0.01581 -0.04526 D38 -2.02158 0.00130 0.00014 0.01463 0.01497 -2.00661 D39 2.08009 -0.00753 -0.00154 -0.05010 -0.05128 2.02880 D40 -2.21834 0.00678 0.00090 0.04060 0.04290 -2.17544 D41 2.10434 0.00625 0.00016 0.04033 0.04206 2.14640 D42 -0.07718 -0.00258 -0.00152 -0.02440 -0.02419 -0.10137 D43 2.10092 -0.00082 0.00108 -0.00369 -0.00507 2.09585 D44 0.14041 -0.00135 0.00035 -0.00396 -0.00591 0.13450 D45 -2.04111 -0.01018 -0.00133 -0.06869 -0.07216 -2.11327 D46 0.06337 -0.00173 -0.00082 -0.01495 -0.01576 0.04761 D47 2.12652 -0.00622 -0.00148 -0.04284 -0.04531 2.08121 D48 -1.98585 0.00332 0.00104 0.03042 0.03014 -1.95571 D49 2.23279 -0.00461 -0.00040 -0.03533 -0.03610 2.19668 D50 -1.98725 -0.00910 -0.00106 -0.06322 -0.06565 -2.05290 D51 0.18356 0.00045 0.00146 0.01004 0.00980 0.19336 D52 -2.08813 0.00272 -0.00063 0.00853 0.01095 -2.07719 D53 -0.02498 -0.00177 -0.00129 -0.01935 -0.01860 -0.04358 D54 2.14583 0.00778 0.00123 0.05391 0.05685 2.20268 Item Value Threshold Converged? Maximum Force 0.045901 0.000450 NO RMS Force 0.010605 0.000300 NO Maximum Displacement 0.243938 0.001800 NO RMS Displacement 0.057990 0.001200 NO Predicted change in Energy=-3.240143D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.701690 1.394085 -0.016048 2 6 0 -0.517687 0.697107 -0.024090 3 6 0 -0.516958 -0.696561 -0.008868 4 6 0 0.700932 -1.394973 0.008537 5 6 0 1.902750 -0.708463 0.013281 6 6 0 1.903015 0.706864 0.001453 7 1 0 0.661603 2.485587 -0.024341 8 1 0 0.659790 -2.486399 0.018841 9 1 0 2.857861 -1.233098 0.027143 10 1 0 2.858466 1.231147 0.006905 11 6 0 -1.830138 -1.420425 -0.012119 12 1 0 -2.089225 -2.016417 -0.918917 13 6 0 -1.827541 1.420081 -0.036065 14 1 0 -2.114275 1.997012 -0.938461 15 1 0 -2.117337 1.960014 0.888193 16 1 0 -2.123955 -1.963064 0.909449 17 16 0 -3.033420 -0.008290 -0.093719 18 8 0 -3.849207 0.084352 1.107134 19 8 0 -3.761015 -0.103060 -1.339524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404537 0.000000 3 C 2.419908 1.393751 0.000000 4 C 2.789167 2.421342 1.404043 0.000000 5 C 2.421593 2.799203 2.419838 1.384083 0.000000 6 C 1.384110 2.420856 2.797494 2.421317 1.415376 7 H 1.092270 2.142286 3.393422 3.880899 3.426925 8 H 3.880867 3.394555 2.142201 1.092250 2.169340 9 H 3.398975 3.888784 3.417392 2.163075 1.089804 10 H 2.163044 3.418270 3.887131 3.398745 2.162295 11 C 3.785714 2.491307 1.499477 2.531282 3.800261 12 H 4.498433 3.260929 2.245492 3.005218 4.302975 13 C 2.529443 1.496179 2.489687 3.784137 4.295137 14 H 3.023909 2.252759 3.266634 4.508632 4.935777 15 H 3.014107 2.232952 3.228517 4.469046 4.903808 16 H 4.484558 3.244703 2.242716 3.018998 4.311785 17 S 3.990455 2.613684 2.610268 3.984812 4.986728 18 O 4.866990 3.571297 3.599884 4.909081 5.908474 19 O 4.889659 3.590239 3.556234 4.836867 5.854471 6 7 8 9 10 6 C 0.000000 7 H 2.169245 0.000000 8 H 3.426783 4.972175 0.000000 9 H 2.162370 4.319123 2.530286 0.000000 10 H 1.089857 2.529981 4.319082 2.464328 0.000000 11 C 4.296740 4.633126 2.708690 4.691904 5.386483 12 H 4.919483 5.351202 2.942338 5.097281 5.990280 13 C 3.798306 2.707633 4.631460 5.384825 4.690010 14 H 4.322793 2.963076 5.358437 6.007340 5.119416 15 H 4.303478 2.971777 5.314019 5.974108 5.105539 16 H 4.916244 5.331210 2.969225 5.111732 5.986826 17 S 4.988877 4.458411 4.448988 6.018467 6.021681 18 O 5.890510 5.233887 5.303225 6.920030 6.893367 19 O 5.876686 5.290591 5.202786 6.852320 6.885529 11 12 13 14 15 11 C 0.000000 12 H 1.115622 0.000000 13 C 2.840608 3.557728 0.000000 14 H 3.552143 4.013555 1.108776 0.000000 15 H 3.510045 4.367887 1.108946 1.827031 0.000000 16 H 1.109087 1.829473 3.525270 4.370019 3.923141 17 S 1.857060 2.367494 1.870217 2.362129 2.382767 18 O 2.755671 3.408174 2.679218 3.294345 2.562306 19 O 2.688074 2.575408 2.785191 2.698686 3.452633 16 17 18 19 16 H 0.000000 17 S 2.377943 0.000000 18 O 2.684677 1.454695 0.000000 19 O 3.346261 1.445824 2.455409 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 -1.928730 1.393582 0.035999 2 6 0 -0.708092 0.699369 0.007148 3 6 0 -0.706427 -0.693813 -0.032639 4 6 0 -1.923064 -1.394603 -0.037794 5 6 0 -3.126060 -0.710874 -0.006186 6 6 0 -3.128830 0.704021 0.030611 7 1 0 -1.890600 2.484858 0.062735 8 1 0 -1.880024 -2.485581 -0.068177 9 1 0 -4.080238 -1.237374 -0.010033 10 1 0 -4.085210 1.226126 0.053681 11 6 0 0.607951 -1.414608 -0.068645 12 1 0 0.886463 -2.025870 0.822088 13 6 0 0.600333 1.425023 0.005453 14 1 0 0.904125 1.986641 0.911919 15 1 0 0.870347 1.981801 -0.914794 16 1 0 0.884137 -1.940270 -1.005381 17 16 0 1.809897 -0.001372 0.013567 18 8 0 2.601071 0.114260 -1.201675 19 8 0 2.562700 -0.116381 1.242577 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5044917 0.6673045 0.5900311 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 339.5232362343 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3cheleprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.008374 0.000734 0.000419 Ang= 0.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.826830881269E-01 A.U. after 17 cycles NFock= 16 Conv=0.72D-08 -V/T= 0.9976 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 -0.004860116 0.007880542 -0.000385575 2 6 -0.007842027 0.024855189 -0.000104676 3 6 -0.009641084 -0.025200989 0.000485540 4 6 -0.004794224 -0.007932996 0.000051126 5 6 0.005513547 0.010827780 -0.000003571 6 6 0.005481011 -0.010788135 0.000140376 7 1 0.002855479 -0.000568456 0.000014282 8 1 0.002874739 0.000583354 0.000021268 9 1 -0.001330984 -0.001049527 -0.000023819 10 1 -0.001345631 0.001047197 -0.000016006 11 6 -0.032282867 0.042440086 -0.003097185 12 1 0.013455397 -0.004900495 0.007532990 13 6 -0.035546645 -0.046565449 -0.006751852 14 1 0.014933660 0.007283002 0.005487534 15 1 0.011772126 0.006065714 -0.004559055 16 1 0.012883222 -0.005833378 -0.004689622 17 16 0.008834297 0.001995915 0.011636834 18 8 0.010308426 -0.003627362 -0.004357801 19 8 0.008731675 0.003488007 -0.001380791 ------------------------------------------------------------------- Cartesian Forces: Max 0.046565449 RMS 0.013017561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021032866 RMS 0.005401691 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.86D-02 DEPred=-3.24D-02 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 5.72D-01 DXNew= 8.4853D-01 1.7174D+00 Trust test= 1.19D+00 RLast= 5.72D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01261 0.01491 0.01593 0.01791 0.01861 Eigenvalues --- 0.01991 0.02062 0.02126 0.02213 0.02438 Eigenvalues --- 0.04095 0.04993 0.06258 0.06833 0.07267 Eigenvalues --- 0.07642 0.08005 0.08185 0.09273 0.09814 Eigenvalues --- 0.10176 0.13629 0.15942 0.16000 0.16000 Eigenvalues --- 0.16017 0.22000 0.22250 0.24076 0.24204 Eigenvalues --- 0.24687 0.28020 0.31790 0.33166 0.34017 Eigenvalues --- 0.34807 0.34808 0.34935 0.34965 0.34978 Eigenvalues --- 0.35986 0.36025 0.36056 0.36223 0.37597 Eigenvalues --- 0.41609 0.52176 0.52693 0.53162 0.54233 Eigenvalues --- 0.60043 RFO step: Lambda=-9.18850991D-03 EMin= 1.26082387D-02 Quartic linear search produced a step of 0.83246. Iteration 1 RMS(Cart)= 0.04852658 RMS(Int)= 0.00966240 Iteration 2 RMS(Cart)= 0.00464381 RMS(Int)= 0.00854271 Iteration 3 RMS(Cart)= 0.00001097 RMS(Int)= 0.00854270 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00854270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65419 0.00297 -0.02273 0.03531 0.01252 2.66671 R2 2.61559 0.00608 0.01384 0.00708 0.02098 2.63657 R3 2.06409 -0.00067 0.00119 -0.00455 -0.00336 2.06073 R4 2.63381 0.00892 -0.01600 0.05772 0.04146 2.67526 R5 2.82737 -0.01388 -0.05617 0.00934 -0.04684 2.78053 R6 2.65326 0.00310 -0.02310 0.03632 0.01317 2.66642 R7 2.83360 -0.01534 -0.05915 0.00695 -0.05233 2.78127 R8 2.61554 0.00616 0.01405 0.00712 0.02122 2.63676 R9 2.06405 -0.00069 0.00117 -0.00463 -0.00345 2.06060 R10 2.67467 -0.00470 0.00682 -0.03010 -0.02317 2.65150 R11 2.05943 -0.00066 -0.00037 -0.00293 -0.00330 2.05613 R12 2.05953 -0.00068 -0.00045 -0.00292 -0.00337 2.05616 R13 2.10822 -0.00663 -0.03113 -0.00029 -0.03142 2.07680 R14 2.09587 -0.00446 -0.02607 0.00518 -0.02090 2.07497 R15 3.50933 -0.01863 -0.03710 -0.05647 -0.09349 3.41584 R16 2.09528 -0.00454 -0.02491 0.00361 -0.02130 2.07398 R17 2.09560 -0.00392 -0.02551 0.00714 -0.01836 2.07724 R18 3.53420 -0.02103 -0.05369 -0.06829 -0.12182 3.41238 R19 2.74898 -0.00961 -0.03310 0.00098 -0.03212 2.71685 R20 2.73221 -0.00343 -0.05102 0.03132 -0.01970 2.71251 A1 2.10274 -0.00252 -0.02016 -0.00012 -0.02053 2.08221 A2 2.05328 0.00418 0.02278 0.01574 0.03864 2.09192 A3 2.12717 -0.00167 -0.00262 -0.01563 -0.01812 2.10905 A4 2.08942 0.00017 0.01597 -0.01194 0.00434 2.09377 A5 2.11801 0.00443 -0.00452 0.04400 0.04043 2.15844 A6 2.07571 -0.00460 -0.01147 -0.03201 -0.04475 2.03096 A7 2.09207 0.00002 0.01694 -0.01355 0.00376 2.09584 A8 2.07400 -0.00453 -0.01247 -0.03147 -0.04534 2.02866 A9 2.11711 0.00451 -0.00447 0.04501 0.04157 2.15868 A10 2.10192 -0.00252 -0.02056 0.00024 -0.02058 2.08134 A11 2.05386 0.00420 0.02306 0.01567 0.03886 2.09273 A12 2.12740 -0.00168 -0.00250 -0.01591 -0.01828 2.10912 A13 2.08992 0.00243 0.00387 0.01277 0.01655 2.10647 A14 2.12030 -0.00282 -0.01574 -0.00697 -0.02267 2.09763 A15 2.07297 0.00039 0.01187 -0.00580 0.00612 2.07908 A16 2.09028 0.00241 0.00392 0.01262 0.01645 2.10673 A17 2.12013 -0.00282 -0.01581 -0.00690 -0.02266 2.09747 A18 2.07278 0.00040 0.01189 -0.00572 0.00621 2.07898 A19 2.05222 -0.00739 -0.06372 -0.02623 -0.10896 1.94326 A20 2.05600 -0.00540 -0.05488 -0.02529 -0.09714 1.95887 A21 1.77262 0.00400 0.02512 0.02993 0.05752 1.83014 A22 1.93103 -0.00103 -0.01441 -0.00602 -0.06483 1.86620 A23 1.79265 0.00859 0.11638 0.02144 0.13937 1.93202 A24 1.80997 0.00707 0.09530 0.02949 0.12482 1.93479 A25 2.07641 -0.00642 -0.05859 -0.03785 -0.11866 1.95775 A26 2.04585 -0.00646 -0.05588 -0.02406 -0.09760 1.94824 A27 1.76774 0.00412 0.02733 0.03218 0.06226 1.83001 A28 1.93628 -0.00088 -0.01105 -0.00763 -0.06544 1.87084 A29 1.77784 0.00928 0.12046 0.03592 0.15877 1.93661 A30 1.80190 0.00691 0.08599 0.03364 0.11949 1.92139 A31 1.73313 0.00106 -0.02749 0.00149 -0.02886 1.70427 A32 1.95576 -0.00342 -0.01804 -0.01483 -0.03242 1.92334 A33 1.89030 -0.00013 -0.00547 0.01077 0.00302 1.89332 A34 1.86241 0.00128 0.01903 0.00944 0.02803 1.89045 A35 1.98352 -0.00529 -0.03530 -0.02429 -0.05973 1.92379 A36 2.01890 0.00556 0.05550 0.01427 0.07073 2.08963 D1 0.00454 0.00014 0.00197 -0.00329 -0.00158 0.00297 D2 3.13617 -0.00009 -0.00048 0.00239 0.00205 3.13822 D3 -3.13732 0.00010 0.00137 -0.00287 -0.00166 -3.13898 D4 -0.00569 -0.00012 -0.00108 0.00281 0.00196 -0.00373 D5 -0.00160 -0.00001 -0.00027 0.00109 0.00097 -0.00063 D6 3.14052 -0.00003 -0.00054 0.00080 0.00036 3.14088 D7 3.14027 0.00002 0.00036 0.00064 0.00105 3.14133 D8 -0.00080 0.00000 0.00009 0.00035 0.00044 -0.00035 D9 -0.00480 -0.00022 -0.00267 0.00329 0.00073 -0.00407 D10 3.13725 0.00004 -0.00237 0.00751 0.00556 -3.14037 D11 -3.13668 -0.00004 -0.00031 -0.00269 -0.00310 -3.13978 D12 0.00538 0.00021 -0.00001 0.00154 0.00173 0.00711 D13 1.18514 -0.01066 -0.13324 -0.05460 -0.16932 1.01582 D14 -1.22488 0.00888 0.11183 0.04530 0.14066 -1.08422 D15 3.11358 0.00068 0.01140 -0.00533 0.00553 3.11910 D16 -1.96634 -0.01086 -0.13557 -0.04885 -0.16557 -2.13190 D17 1.90683 0.00868 0.10951 0.05105 0.14441 2.05124 D18 -0.03790 0.00048 0.00907 0.00042 0.00928 -0.02862 D19 0.00217 0.00016 0.00165 -0.00105 0.00063 0.00280 D20 -3.14027 0.00013 0.00081 0.00013 0.00106 -3.13921 D21 -3.13990 -0.00010 0.00134 -0.00540 -0.00460 3.13868 D22 0.00085 -0.00014 0.00051 -0.00423 -0.00418 -0.00333 D23 1.97014 0.00897 0.12445 0.03103 0.13828 2.10842 D24 -1.93118 -0.00964 -0.12065 -0.04713 -0.15222 -2.08340 D25 0.03076 -0.00082 -0.00945 -0.00286 -0.01238 0.01838 D26 -1.17098 0.00923 0.12475 0.03534 0.14332 -1.02767 D27 1.21089 -0.00938 -0.12035 -0.04282 -0.14718 1.06370 D28 -3.11036 -0.00056 -0.00915 0.00144 -0.00734 -3.11770 D29 0.00078 -0.00003 0.00004 -0.00113 -0.00123 -0.00045 D30 3.14114 -0.00003 -0.00046 0.00092 0.00044 3.14158 D31 -3.13993 0.00000 0.00092 -0.00238 -0.00170 3.14156 D32 0.00043 0.00000 0.00041 -0.00033 -0.00002 0.00041 D33 -0.00106 -0.00004 -0.00073 0.00109 0.00043 -0.00064 D34 3.14002 -0.00002 -0.00047 0.00136 0.00102 3.14104 D35 -3.14146 -0.00004 -0.00022 -0.00091 -0.00121 3.14051 D36 -0.00037 -0.00002 0.00003 -0.00063 -0.00062 -0.00099 D37 -0.04526 0.00079 0.01316 0.00178 0.01498 -0.03029 D38 -2.00661 -0.00002 0.01246 -0.00457 0.00790 -1.99871 D39 2.02880 -0.00466 -0.04269 -0.02066 -0.06294 1.96586 D40 -2.17544 0.00401 0.03571 0.01048 0.04763 -2.12781 D41 2.14640 0.00320 0.03502 0.00414 0.04055 2.18695 D42 -0.10137 -0.00144 -0.02014 -0.01195 -0.03029 -0.13166 D43 2.09585 -0.00067 -0.00422 -0.00176 -0.00846 2.08738 D44 0.13450 -0.00148 -0.00492 -0.00811 -0.01554 0.11896 D45 -2.11327 -0.00612 -0.06007 -0.02420 -0.08638 -2.19965 D46 0.04761 -0.00068 -0.01312 -0.00096 -0.01390 0.03370 D47 2.08121 -0.00355 -0.03772 -0.01344 -0.05270 2.02851 D48 -1.95571 0.00090 0.02509 -0.00496 0.01768 -1.93804 D49 2.19668 -0.00262 -0.03005 -0.01641 -0.04574 2.15095 D50 -2.05290 -0.00549 -0.05465 -0.02889 -0.08454 -2.13744 D51 0.19336 -0.00104 0.00816 -0.02041 -0.01416 0.17921 D52 -2.07719 0.00212 0.00911 -0.00027 0.01308 -2.06411 D53 -0.04358 -0.00075 -0.01548 -0.01276 -0.02572 -0.06930 D54 2.20268 0.00370 0.04732 -0.00427 0.04466 2.24734 Item Value Threshold Converged? Maximum Force 0.021033 0.000450 NO RMS Force 0.005402 0.000300 NO Maximum Displacement 0.209753 0.001800 NO RMS Displacement 0.049427 0.001200 NO Predicted change in Energy=-1.923916D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664449 1.411770 -0.023199 2 6 0 -0.556892 0.704879 -0.026854 3 6 0 -0.554639 -0.710650 -0.005714 4 6 0 0.667401 -1.415759 0.014035 5 6 0 1.866398 -0.702108 0.015845 6 6 0 1.864795 0.700890 -0.002251 7 1 0 0.660676 2.502166 -0.037039 8 1 0 0.665761 -2.506090 0.028038 9 1 0 2.817473 -1.230408 0.030967 10 1 0 2.814717 1.231503 0.000155 11 6 0 -1.873686 -1.363503 -0.012925 12 1 0 -1.988379 -2.023758 -0.883959 13 6 0 -1.876247 1.356032 -0.044142 14 1 0 -2.003279 2.011394 -0.915278 15 1 0 -2.035644 1.972290 0.852031 16 1 0 -2.036405 -1.981294 0.880117 17 16 0 -3.063297 -0.004235 -0.080601 18 8 0 -3.837175 0.038910 1.130275 19 8 0 -3.730678 -0.046532 -1.350714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411163 0.000000 3 C 2.447683 1.415689 0.000000 4 C 2.827776 2.449015 1.411011 0.000000 5 C 2.432013 2.802457 2.421148 1.395312 0.000000 6 C 1.395214 2.421815 2.801092 2.431917 1.403115 7 H 1.090490 2.170902 3.435136 3.918264 3.424023 8 H 3.918195 3.436308 2.171202 1.090422 2.167032 9 H 3.408747 3.890375 3.412130 2.158113 1.088059 10 H 2.157937 3.412595 3.889030 3.408688 2.153696 11 C 3.760901 2.452009 1.471786 2.541767 3.798223 12 H 4.425071 3.198319 2.133349 2.868662 4.173213 13 C 2.541394 1.471393 2.453426 3.762493 4.271642 14 H 2.876130 2.142036 3.214871 4.443145 4.817103 15 H 2.893218 2.136698 3.182337 4.414473 4.803909 16 H 4.429839 3.197981 2.143563 2.894909 4.197041 17 S 3.988039 2.605341 2.607297 3.989920 4.979781 18 O 4.845603 3.541571 3.553499 4.863462 5.858482 19 O 4.817269 3.519964 3.512450 4.804209 5.798666 6 7 8 9 10 6 C 0.000000 7 H 2.166959 0.000000 8 H 3.423933 5.008681 0.000000 9 H 2.153743 4.311439 2.501447 0.000000 10 H 1.088075 2.501172 4.311425 2.462105 0.000000 11 C 4.270606 4.622442 2.784955 4.693252 5.358670 12 H 4.800840 5.312133 2.847603 4.956078 5.869251 13 C 3.798205 2.783820 4.624176 5.359694 4.692826 14 H 4.184858 2.847598 5.331162 5.885942 4.965816 15 H 4.190427 2.888141 5.294567 5.872322 4.980006 16 H 4.815812 5.311952 2.881519 4.984478 5.884707 17 S 4.978898 4.489089 4.491876 6.008278 6.007047 18 O 5.850922 5.259365 5.288515 6.863235 6.851796 19 O 5.803991 5.244578 5.222937 6.796241 6.804441 11 12 13 14 15 11 C 0.000000 12 H 1.098996 0.000000 13 C 2.719715 3.484372 0.000000 14 H 3.495851 4.035302 1.097504 0.000000 15 H 3.449913 4.357097 1.099230 1.768038 0.000000 16 H 1.098028 1.765241 3.466648 4.377910 3.953684 17 S 1.807585 2.424728 1.805753 2.425508 2.415062 18 O 2.670011 3.424878 2.638049 3.382035 2.657234 19 O 2.640552 2.676358 2.667064 2.721869 3.435239 16 17 18 19 16 H 0.000000 17 S 2.426159 0.000000 18 O 2.717826 1.437697 0.000000 19 O 3.404478 1.435400 2.484744 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 -1.908635 1.414261 0.011591 2 6 0 -0.687219 0.707667 -0.004227 3 6 0 -0.689440 -0.707925 -0.020677 4 6 0 -1.911435 -1.413376 -0.016302 5 6 0 -3.110479 -0.700010 0.000938 6 6 0 -3.108958 0.703040 0.014398 7 1 0 -1.904930 2.504697 0.021782 8 1 0 -1.909731 -2.503746 -0.026754 9 1 0 -4.061520 -1.228576 0.004523 10 1 0 -4.058925 1.233424 0.027199 11 6 0 0.629714 -1.360448 -0.034859 12 1 0 0.760120 -2.017809 0.836152 13 6 0 0.632047 1.359176 -0.012620 14 1 0 0.774412 2.017428 0.853955 15 1 0 0.775251 1.972522 -0.913512 16 1 0 0.776651 -1.981133 -0.928630 17 16 0 1.819950 -0.000691 0.007118 18 8 0 2.572088 0.038652 -1.217510 19 8 0 2.509899 -0.038659 1.265252 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5204858 0.6755912 0.5990964 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 340.9879530031 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3cheleprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999909 0.013494 0.000703 0.000586 Ang= 1.55 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) = -0.995606098890E-01 A.U. after 17 cycles NFock= 16 Conv=0.92D-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 -0.008260418 -0.005257839 -0.000155574 2 6 0.021652724 -0.001999323 0.000591952 3 6 0.020660177 0.002195964 0.000452516 4 6 -0.008118503 0.005461198 -0.000025524 5 6 -0.000908183 0.001284314 -0.000053613 6 6 -0.000837554 -0.001319297 0.000007528 7 1 0.000087266 -0.001692248 0.000003510 8 1 0.000048153 0.001697889 -0.000003544 9 1 0.000257848 -0.001120292 0.000034006 10 1 0.000258535 0.001119158 -0.000009442 11 6 -0.016701830 0.009992526 -0.000276479 12 1 -0.001041888 -0.005363008 -0.002620999 13 6 -0.016725516 -0.010268377 -0.001089922 14 1 -0.000241928 0.005343768 -0.002772525 15 1 -0.000410091 0.005716519 0.002688075 16 1 -0.000242120 -0.004886585 0.002940291 17 16 0.018416662 -0.000581613 0.002108020 18 8 -0.003673733 -0.001233246 0.004774728 19 8 -0.004219600 0.000910493 -0.006593006 ------------------------------------------------------------------- Cartesian Forces: Max 0.021652724 RMS 0.006575885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013023055 RMS 0.002922247 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.69D-02 DEPred=-1.92D-02 R= 8.77D-01 TightC=F SS= 1.41D+00 RLast= 6.40D-01 DXNew= 1.4270D+00 1.9201D+00 Trust test= 8.77D-01 RLast= 6.40D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01259 0.01499 0.01595 0.01781 0.01870 Eigenvalues --- 0.01964 0.02047 0.02124 0.02204 0.02437 Eigenvalues --- 0.03665 0.05731 0.05845 0.06490 0.06835 Eigenvalues --- 0.07159 0.08651 0.09204 0.09285 0.09899 Eigenvalues --- 0.10925 0.13373 0.15927 0.16000 0.16000 Eigenvalues --- 0.16029 0.22000 0.22150 0.23763 0.24135 Eigenvalues --- 0.24669 0.27074 0.31179 0.33225 0.34048 Eigenvalues --- 0.34807 0.34808 0.34961 0.34965 0.35979 Eigenvalues --- 0.36026 0.36054 0.36252 0.36934 0.38065 Eigenvalues --- 0.41611 0.52416 0.53135 0.53617 0.55579 Eigenvalues --- 0.61924 RFO step: Lambda=-2.59711220D-03 EMin= 1.25852109D-02 Quartic linear search produced a step of 0.02597. Iteration 1 RMS(Cart)= 0.00972631 RMS(Int)= 0.00022812 Iteration 2 RMS(Cart)= 0.00011151 RMS(Int)= 0.00019875 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00019875 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66671 -0.01036 0.00033 -0.03081 -0.03048 2.63624 R2 2.63657 -0.00128 0.00054 -0.00023 0.00031 2.63688 R3 2.06073 -0.00169 -0.00009 -0.00494 -0.00502 2.05570 R4 2.67526 -0.00342 0.00108 -0.00732 -0.00622 2.66905 R5 2.78053 0.01302 -0.00122 0.02230 0.02110 2.80163 R6 2.66642 -0.01034 0.00034 -0.03079 -0.03045 2.63598 R7 2.78127 0.01302 -0.00136 0.02194 0.02059 2.80186 R8 2.63676 -0.00129 0.00055 -0.00024 0.00030 2.63706 R9 2.06060 -0.00170 -0.00009 -0.00496 -0.00505 2.05555 R10 2.65150 -0.00166 -0.00060 -0.00443 -0.00504 2.64647 R11 2.05613 0.00077 -0.00009 0.00210 0.00201 2.05815 R12 2.05616 0.00077 -0.00009 0.00210 0.00201 2.05817 R13 2.07680 0.00541 -0.00082 0.01241 0.01160 2.08840 R14 2.07497 0.00518 -0.00054 0.01234 0.01180 2.08677 R15 3.41584 -0.00685 -0.00243 -0.02700 -0.02944 3.38640 R16 2.07398 0.00542 -0.00055 0.01307 0.01252 2.08650 R17 2.07724 0.00546 -0.00048 0.01329 0.01281 2.09006 R18 3.41238 -0.00568 -0.00316 -0.02900 -0.03217 3.38020 R19 2.71685 0.00596 -0.00083 0.00608 0.00525 2.72210 R20 2.71251 0.00777 -0.00051 0.01280 0.01229 2.72480 A1 2.08221 0.00061 -0.00053 0.00129 0.00076 2.08297 A2 2.09192 -0.00022 0.00100 0.00179 0.00280 2.09472 A3 2.10905 -0.00039 -0.00047 -0.00309 -0.00356 2.10549 A4 2.09377 0.00104 0.00011 0.00362 0.00374 2.09751 A5 2.15844 0.00111 0.00105 0.00440 0.00544 2.16388 A6 2.03096 -0.00216 -0.00116 -0.00800 -0.00916 2.02180 A7 2.09584 0.00063 0.00010 0.00212 0.00223 2.09807 A8 2.02866 -0.00165 -0.00118 -0.00636 -0.00754 2.02112 A9 2.15868 0.00102 0.00108 0.00424 0.00531 2.16399 A10 2.08134 0.00078 -0.00053 0.00190 0.00137 2.08271 A11 2.09273 -0.00034 0.00101 0.00127 0.00228 2.09500 A12 2.10912 -0.00044 -0.00047 -0.00317 -0.00365 2.10547 A13 2.10647 -0.00149 0.00043 -0.00432 -0.00390 2.10257 A14 2.09763 -0.00013 -0.00059 -0.00483 -0.00541 2.09222 A15 2.07908 0.00163 0.00016 0.00915 0.00932 2.08840 A16 2.10673 -0.00157 0.00043 -0.00461 -0.00419 2.10254 A17 2.09747 -0.00009 -0.00059 -0.00467 -0.00525 2.09221 A18 2.07898 0.00166 0.00016 0.00928 0.00945 2.08843 A19 1.94326 0.00006 -0.00283 -0.00126 -0.00451 1.93875 A20 1.95887 -0.00002 -0.00252 -0.00900 -0.01191 1.94695 A21 1.83014 0.00013 0.00149 0.00251 0.00402 1.83416 A22 1.86620 -0.00157 -0.00168 -0.02192 -0.02451 1.84169 A23 1.93202 0.00069 0.00362 0.01549 0.01911 1.95113 A24 1.93479 0.00082 0.00324 0.01572 0.01900 1.95379 A25 1.95775 0.00013 -0.00308 -0.00895 -0.01257 1.94518 A26 1.94824 -0.00046 -0.00254 -0.00595 -0.00899 1.93925 A27 1.83001 0.00009 0.00162 0.00375 0.00539 1.83540 A28 1.87084 -0.00181 -0.00170 -0.02501 -0.02784 1.84300 A29 1.93661 0.00089 0.00412 0.01856 0.02274 1.95935 A30 1.92139 0.00127 0.00310 0.01965 0.02276 1.94415 A31 1.70427 0.00359 -0.00075 0.00829 0.00747 1.71174 A32 1.92334 -0.00170 -0.00084 -0.01099 -0.01185 1.91149 A33 1.89332 0.00003 0.00008 0.00715 0.00725 1.90057 A34 1.89045 0.00007 0.00073 0.00886 0.00966 1.90010 A35 1.92379 -0.00142 -0.00155 -0.01027 -0.01184 1.91195 A36 2.08963 0.00011 0.00184 -0.00133 0.00053 2.09016 D1 0.00297 -0.00004 -0.00004 -0.00393 -0.00397 -0.00100 D2 3.13822 -0.00005 0.00005 0.00076 0.00084 3.13906 D3 -3.13898 -0.00002 -0.00004 -0.00329 -0.00333 3.14087 D4 -0.00373 -0.00003 0.00005 0.00140 0.00147 -0.00225 D5 -0.00063 0.00002 0.00003 0.00078 0.00081 0.00018 D6 3.14088 0.00002 0.00001 0.00090 0.00091 -3.14140 D7 3.14133 -0.00001 0.00003 0.00013 0.00017 3.14150 D8 -0.00035 0.00000 0.00001 0.00025 0.00027 -0.00009 D9 -0.00407 0.00003 0.00002 0.00497 0.00500 0.00093 D10 -3.14037 0.00018 0.00014 0.00530 0.00544 -3.13493 D11 -3.13978 0.00002 -0.00008 0.00058 0.00052 -3.13926 D12 0.00711 0.00018 0.00004 0.00091 0.00096 0.00807 D13 1.01582 -0.00126 -0.00440 -0.02214 -0.02606 0.98975 D14 -1.08422 0.00129 0.00365 0.02045 0.02367 -1.06055 D15 3.11910 -0.00005 0.00014 -0.00221 -0.00209 3.11701 D16 -2.13190 -0.00125 -0.00430 -0.01757 -0.02140 -2.15331 D17 2.05124 0.00130 0.00375 0.02502 0.02833 2.07957 D18 -0.02862 -0.00004 0.00024 0.00236 0.00257 -0.02605 D19 0.00280 0.00001 0.00002 -0.00284 -0.00282 -0.00002 D20 -3.13921 0.00003 0.00003 -0.00232 -0.00229 -3.14150 D21 3.13868 -0.00017 -0.00012 -0.00323 -0.00334 3.13534 D22 -0.00333 -0.00015 -0.00011 -0.00271 -0.00281 -0.00614 D23 2.10842 0.00070 0.00359 0.01561 0.01885 2.12727 D24 -2.08340 -0.00129 -0.00395 -0.01946 -0.02304 -2.10644 D25 0.01838 -0.00023 -0.00032 -0.00377 -0.00409 0.01429 D26 -1.02767 0.00086 0.00372 0.01596 0.01933 -1.00834 D27 1.06370 -0.00113 -0.00382 -0.01911 -0.02257 1.04113 D28 -3.11770 -0.00007 -0.00019 -0.00343 -0.00362 -3.12132 D29 -0.00045 -0.00003 -0.00003 -0.00032 -0.00035 -0.00080 D30 3.14158 -0.00001 0.00001 0.00016 0.00017 -3.14143 D31 3.14156 -0.00005 -0.00004 -0.00084 -0.00088 3.14068 D32 0.00041 -0.00003 0.00000 -0.00036 -0.00036 0.00005 D33 -0.00064 0.00002 0.00001 0.00136 0.00137 0.00073 D34 3.14104 0.00002 0.00003 0.00124 0.00127 -3.14087 D35 3.14051 0.00000 -0.00003 0.00088 0.00084 3.14136 D36 -0.00099 -0.00001 -0.00002 0.00076 0.00075 -0.00025 D37 -0.03029 0.00007 0.00039 0.00415 0.00456 -0.02573 D38 -1.99871 -0.00112 0.00021 -0.00613 -0.00589 -2.00460 D39 1.96586 0.00006 -0.00163 -0.00141 -0.00301 1.96285 D40 -2.12781 -0.00043 0.00124 -0.00399 -0.00275 -2.13056 D41 2.18695 -0.00163 0.00105 -0.01428 -0.01320 2.17375 D42 -0.13166 -0.00045 -0.00079 -0.00956 -0.01033 -0.14199 D43 2.08738 0.00057 -0.00022 0.00340 0.00315 2.09053 D44 0.11896 -0.00063 -0.00040 -0.00688 -0.00730 0.11166 D45 -2.19965 0.00055 -0.00224 -0.00216 -0.00442 -2.20408 D46 0.03370 0.00001 -0.00036 -0.00367 -0.00404 0.02966 D47 2.02851 -0.00030 -0.00137 -0.00955 -0.01092 2.01759 D48 -1.93804 -0.00122 0.00046 -0.01228 -0.01183 -1.94986 D49 2.15095 0.00071 -0.00119 -0.00205 -0.00325 2.14769 D50 -2.13744 0.00040 -0.00220 -0.00793 -0.01013 -2.14756 D51 0.17921 -0.00052 -0.00037 -0.01066 -0.01104 0.16816 D52 -2.06411 -0.00016 0.00034 -0.00899 -0.00863 -2.07273 D53 -0.06930 -0.00047 -0.00067 -0.01487 -0.01550 -0.08481 D54 2.24734 -0.00140 0.00116 -0.01760 -0.01642 2.23092 Item Value Threshold Converged? Maximum Force 0.013023 0.000450 NO RMS Force 0.002922 0.000300 NO Maximum Displacement 0.037781 0.001800 NO RMS Displacement 0.009744 0.001200 NO Predicted change in Energy=-1.338356D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.657407 1.405824 -0.025471 2 6 0 -0.547637 0.702978 -0.025536 3 6 0 -0.545890 -0.709265 -0.004655 4 6 0 0.660372 -1.409404 0.017266 5 6 0 1.862322 -0.700423 0.018306 6 6 0 1.860822 0.699858 -0.003389 7 1 0 0.653031 2.493518 -0.042262 8 1 0 0.658387 -2.497037 0.033228 9 1 0 2.809319 -1.238107 0.035184 10 1 0 2.806656 1.239876 -0.002976 11 6 0 -1.879803 -1.356491 -0.015556 12 1 0 -1.986368 -2.032902 -0.882984 13 6 0 -1.882719 1.347308 -0.044751 14 1 0 -1.994332 2.019197 -0.913778 15 1 0 -2.029499 1.986332 0.845959 16 1 0 -2.029576 -1.992094 0.874946 17 16 0 -3.053973 -0.004205 -0.078264 18 8 0 -3.826840 0.018917 1.137099 19 8 0 -3.726330 -0.028382 -1.353581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395035 0.000000 3 C 2.433507 1.412398 0.000000 4 C 2.815554 2.433778 1.394899 0.000000 5 C 2.426935 2.789151 2.408338 1.395472 0.000000 6 C 1.395379 2.408563 2.788886 2.427034 1.400449 7 H 1.087832 2.155903 3.420035 3.903383 3.415744 8 H 3.903302 3.420240 2.155887 1.087752 2.162754 9 H 3.409512 3.878228 3.396864 2.155838 1.089124 10 H 2.155763 3.397065 3.877978 3.409638 2.158003 11 C 3.750722 2.452790 1.482682 2.540938 3.799352 12 H 4.421506 3.207835 2.144401 2.864338 4.171360 13 C 2.540873 1.482556 2.453204 3.751082 4.268783 14 H 2.863047 2.148100 3.220092 4.435042 4.810290 15 H 2.883721 2.145324 3.192316 4.410574 4.801035 16 H 4.424531 3.204750 2.149575 2.882874 4.189167 17 S 3.970555 2.604727 2.606340 3.972413 4.966286 18 O 4.835654 3.545818 3.549434 4.840371 5.842578 19 O 4.799788 3.521743 3.521136 4.798916 5.793681 6 7 8 9 10 6 C 0.000000 7 H 2.162749 0.000000 8 H 3.415747 4.991128 0.000000 9 H 2.157971 4.310521 2.492271 0.000000 10 H 1.089138 2.492240 4.310555 2.478278 0.000000 11 C 4.268605 4.608528 2.783098 4.690890 5.357627 12 H 4.800264 5.306762 2.837181 4.947054 5.870142 13 C 3.799342 2.782774 4.608936 5.357796 4.690791 14 H 4.175126 2.827199 5.322603 5.880954 4.948372 15 H 4.184615 2.870914 5.290166 5.870990 4.966516 16 H 4.811785 5.306446 2.861573 4.968762 5.882645 17 S 4.965533 4.470100 4.473059 5.992793 5.991692 18 O 5.840709 5.252027 5.259830 6.843459 6.840597 19 O 5.793929 5.220952 5.219505 6.790199 6.790619 11 12 13 14 15 11 C 0.000000 12 H 1.105133 0.000000 13 C 2.703958 3.484135 0.000000 14 H 3.495023 4.052224 1.104128 0.000000 15 H 3.455298 4.375540 1.106011 1.760395 0.000000 16 H 1.104272 1.758934 3.466845 4.392178 3.978532 17 S 1.792006 2.429602 1.788727 2.432092 2.421976 18 O 2.647889 3.417314 2.634577 3.400779 2.680656 19 O 2.638910 2.695743 2.646594 2.717687 3.431658 16 17 18 19 16 H 0.000000 17 S 2.430988 0.000000 18 O 2.709806 1.440474 0.000000 19 O 3.420741 1.441902 2.493155 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 -1.900139 1.408051 0.004099 2 6 0 -0.694878 0.705715 -0.009830 3 6 0 -0.696180 -0.706671 -0.015623 4 6 0 -1.902235 -1.407473 -0.008571 5 6 0 -3.104423 -0.699011 0.004262 6 6 0 -3.103347 0.701422 0.011001 7 1 0 -1.896094 2.495864 0.009215 8 1 0 -1.899906 -2.495214 -0.012973 9 1 0 -4.051259 -1.237212 0.010003 10 1 0 -4.049350 1.241037 0.021696 11 6 0 0.638090 -1.353226 -0.021608 12 1 0 0.760491 -2.020304 0.850942 13 6 0 0.639961 1.350732 -0.021290 14 1 0 0.766657 2.031895 0.838399 15 1 0 0.770472 1.980275 -0.921235 16 1 0 0.772335 -1.998233 -0.907814 17 16 0 1.812408 0.000109 0.005739 18 8 0 2.563477 0.010566 -1.223387 19 8 0 2.507403 -0.010202 1.269051 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5280029 0.6782090 0.6020757 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 341.3341578688 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3cheleprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.004944 -0.000150 -0.000081 Ang= 0.57 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) = -0.101172772427 A.U. after 16 cycles NFock= 15 Conv=0.48D-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 -0.001346003 0.002183392 0.000022287 2 6 0.003639458 0.000727653 0.000098274 3 6 0.003127973 -0.000744053 0.000061864 4 6 -0.001164477 -0.002094671 0.000096933 5 6 0.003549796 0.002807403 -0.000026861 6 6 0.003595509 -0.002839536 0.000089609 7 1 0.000475497 0.000545198 -0.000008161 8 1 0.000462362 -0.000576000 0.000008982 9 1 0.000155413 -0.000252290 0.000023395 10 1 0.000151368 0.000245767 -0.000011792 11 6 -0.006976838 0.004107006 -0.000349456 12 1 -0.001077955 -0.002389348 -0.001009207 13 6 -0.006407737 -0.003292368 0.000289683 14 1 -0.000972661 0.002223702 -0.001262681 15 1 -0.000701388 0.002597325 0.000797325 16 1 -0.000746404 -0.002196480 0.001253201 17 16 0.010055411 -0.000952624 -0.001180262 18 8 -0.003319587 -0.000423578 0.003208827 19 8 -0.002499736 0.000323501 -0.002101960 ------------------------------------------------------------------- Cartesian Forces: Max 0.010055411 RMS 0.002522565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006580837 RMS 0.001482657 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.61D-03 DEPred=-1.34D-03 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 2.4000D+00 3.8041D-01 Trust test= 1.20D+00 RLast= 1.27D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01253 0.01500 0.01591 0.01778 0.01874 Eigenvalues --- 0.01961 0.02040 0.02120 0.02205 0.02434 Eigenvalues --- 0.03557 0.05284 0.05633 0.06387 0.06785 Eigenvalues --- 0.07154 0.08750 0.09235 0.09444 0.09595 Eigenvalues --- 0.10948 0.13336 0.15837 0.16000 0.16000 Eigenvalues --- 0.16061 0.21867 0.22000 0.23729 0.24093 Eigenvalues --- 0.24663 0.25323 0.30389 0.33222 0.34041 Eigenvalues --- 0.34456 0.34808 0.34927 0.34965 0.35184 Eigenvalues --- 0.35996 0.36026 0.36056 0.37051 0.39562 Eigenvalues --- 0.44038 0.48099 0.52333 0.53103 0.58595 Eigenvalues --- 0.63061 RFO step: Lambda=-7.47586122D-04 EMin= 1.25335277D-02 Quartic linear search produced a step of 0.27415. Iteration 1 RMS(Cart)= 0.00923564 RMS(Int)= 0.00006659 Iteration 2 RMS(Cart)= 0.00006134 RMS(Int)= 0.00002947 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002947 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63624 0.00287 -0.00836 0.00913 0.00078 2.63701 R2 2.63688 0.00422 0.00009 0.00985 0.00994 2.64682 R3 2.05570 0.00054 -0.00138 0.00216 0.00079 2.05649 R4 2.66905 0.00344 -0.00171 0.01393 0.01222 2.68127 R5 2.80163 0.00658 0.00578 0.01309 0.01887 2.82050 R6 2.63598 0.00298 -0.00835 0.00946 0.00111 2.63709 R7 2.80186 0.00650 0.00564 0.01277 0.01841 2.82027 R8 2.63706 0.00417 0.00008 0.00973 0.00981 2.64687 R9 2.05555 0.00058 -0.00138 0.00228 0.00090 2.05645 R10 2.64647 -0.00064 -0.00138 -0.00100 -0.00238 2.64408 R11 2.05815 0.00026 0.00055 0.00098 0.00154 2.05968 R12 2.05817 0.00025 0.00055 0.00096 0.00151 2.05968 R13 2.08840 0.00236 0.00318 0.00685 0.01003 2.09843 R14 2.08677 0.00238 0.00323 0.00699 0.01022 2.09699 R15 3.38640 -0.00276 -0.00807 -0.01270 -0.02077 3.36563 R16 2.08650 0.00245 0.00343 0.00731 0.01074 2.09724 R17 2.09006 0.00224 0.00351 0.00648 0.00999 2.10005 R18 3.38020 -0.00143 -0.00882 -0.00912 -0.01793 3.36227 R19 2.72210 0.00448 0.00144 0.00835 0.00979 2.73189 R20 2.72480 0.00302 0.00337 0.00634 0.00971 2.73451 A1 2.08297 0.00028 0.00021 0.00113 0.00134 2.08431 A2 2.09472 0.00035 0.00077 0.00354 0.00430 2.09902 A3 2.10549 -0.00063 -0.00097 -0.00467 -0.00564 2.09985 A4 2.09751 -0.00038 0.00103 -0.00188 -0.00086 2.09665 A5 2.16388 0.00176 0.00149 0.00579 0.00727 2.17115 A6 2.02180 -0.00138 -0.00251 -0.00390 -0.00641 2.01539 A7 2.09807 -0.00054 0.00061 -0.00253 -0.00191 2.09615 A8 2.02112 -0.00115 -0.00207 -0.00301 -0.00507 2.01604 A9 2.16399 0.00169 0.00146 0.00554 0.00699 2.17098 A10 2.08271 0.00034 0.00038 0.00139 0.00177 2.08447 A11 2.09500 0.00031 0.00062 0.00329 0.00392 2.09892 A12 2.10547 -0.00065 -0.00100 -0.00468 -0.00568 2.09979 A13 2.10257 0.00015 -0.00107 0.00094 -0.00013 2.10244 A14 2.09222 -0.00022 -0.00148 -0.00220 -0.00369 2.08853 A15 2.08840 0.00007 0.00255 0.00126 0.00382 2.09222 A16 2.10254 0.00015 -0.00115 0.00095 -0.00021 2.10234 A17 2.09221 -0.00022 -0.00144 -0.00218 -0.00361 2.08860 A18 2.08843 0.00007 0.00259 0.00123 0.00382 2.09225 A19 1.93875 0.00044 -0.00124 0.00818 0.00688 1.94563 A20 1.94695 0.00033 -0.00327 0.00281 -0.00053 1.94643 A21 1.83416 0.00006 0.00110 -0.00167 -0.00059 1.83357 A22 1.84169 -0.00072 -0.00672 -0.01390 -0.02068 1.82101 A23 1.95113 -0.00005 0.00524 0.00315 0.00834 1.95947 A24 1.95379 -0.00001 0.00521 0.00212 0.00734 1.96113 A25 1.94518 0.00060 -0.00345 0.00590 0.00237 1.94755 A26 1.93925 0.00025 -0.00246 0.00579 0.00322 1.94247 A27 1.83540 -0.00019 0.00148 -0.00224 -0.00077 1.83463 A28 1.84300 -0.00086 -0.00763 -0.01579 -0.02352 1.81948 A29 1.95935 -0.00013 0.00623 0.00077 0.00699 1.96633 A30 1.94415 0.00038 0.00624 0.00634 0.01257 1.95672 A31 1.71174 0.00267 0.00205 0.01092 0.01297 1.72471 A32 1.91149 -0.00075 -0.00325 -0.00299 -0.00633 1.90516 A33 1.90057 -0.00011 0.00199 0.00400 0.00600 1.90657 A34 1.90010 -0.00016 0.00265 0.00406 0.00676 1.90686 A35 1.91195 -0.00056 -0.00325 -0.00161 -0.00495 1.90700 A36 2.09016 -0.00047 0.00015 -0.01020 -0.01004 2.08012 D1 -0.00100 -0.00003 -0.00109 -0.00133 -0.00242 -0.00342 D2 3.13906 -0.00003 0.00023 -0.00031 -0.00006 3.13900 D3 3.14087 -0.00001 -0.00091 -0.00104 -0.00196 3.13891 D4 -0.00225 -0.00002 0.00040 -0.00002 0.00040 -0.00186 D5 0.00018 0.00001 0.00022 0.00023 0.00045 0.00063 D6 -3.14140 0.00001 0.00025 0.00012 0.00037 -3.14104 D7 3.14150 -0.00001 0.00005 -0.00006 -0.00001 3.14149 D8 -0.00009 -0.00001 0.00007 -0.00017 -0.00009 -0.00018 D9 0.00093 0.00003 0.00137 0.00174 0.00311 0.00403 D10 -3.13493 0.00008 0.00149 0.00038 0.00186 -3.13307 D11 -3.13926 0.00003 0.00014 0.00078 0.00094 -3.13831 D12 0.00807 0.00008 0.00026 -0.00057 -0.00030 0.00777 D13 0.98975 -0.00009 -0.00715 -0.00156 -0.00867 0.98109 D14 -1.06055 0.00045 0.00649 0.01068 0.01713 -1.04342 D15 3.11701 -0.00002 -0.00057 0.00128 0.00068 3.11769 D16 -2.15331 -0.00009 -0.00587 -0.00058 -0.00641 -2.15972 D17 2.07957 0.00045 0.00777 0.01167 0.01938 2.09896 D18 -0.02605 -0.00003 0.00070 0.00227 0.00294 -0.02311 D19 -0.00002 -0.00001 -0.00077 -0.00101 -0.00178 -0.00180 D20 -3.14150 0.00001 -0.00063 -0.00087 -0.00150 3.14019 D21 3.13534 -0.00007 -0.00091 0.00043 -0.00046 3.13488 D22 -0.00614 -0.00005 -0.00077 0.00057 -0.00018 -0.00632 D23 2.12727 0.00012 0.00517 0.00581 0.01099 2.13826 D24 -2.10644 -0.00029 -0.00632 -0.00451 -0.01077 -2.11722 D25 0.01429 -0.00009 -0.00112 -0.00143 -0.00253 0.01176 D26 -1.00834 0.00018 0.00530 0.00443 0.00972 -0.99862 D27 1.04113 -0.00024 -0.00619 -0.00589 -0.01204 1.02909 D28 -3.12132 -0.00004 -0.00099 -0.00281 -0.00380 -3.12512 D29 -0.00080 -0.00001 -0.00010 -0.00010 -0.00019 -0.00099 D30 -3.14143 0.00000 0.00005 -0.00027 -0.00022 3.14153 D31 3.14068 -0.00003 -0.00024 -0.00024 -0.00047 3.14021 D32 0.00005 -0.00002 -0.00010 -0.00041 -0.00051 -0.00045 D33 0.00073 0.00001 0.00038 0.00049 0.00087 0.00160 D34 -3.14087 0.00001 0.00035 0.00060 0.00095 -3.13992 D35 3.14136 0.00000 0.00023 0.00067 0.00090 -3.14093 D36 -0.00025 0.00000 0.00020 0.00078 0.00098 0.00074 D37 -0.02573 0.00001 0.00125 0.00218 0.00345 -0.02228 D38 -2.00460 -0.00078 -0.00161 -0.00627 -0.00784 -2.01244 D39 1.96285 0.00052 -0.00083 0.00642 0.00565 1.96850 D40 -2.13056 -0.00053 -0.00075 -0.00840 -0.00918 -2.13974 D41 2.17375 -0.00132 -0.00362 -0.01685 -0.02047 2.15328 D42 -0.14199 -0.00002 -0.00283 -0.00416 -0.00698 -0.14897 D43 2.09053 0.00043 0.00086 0.00571 0.00657 2.09711 D44 0.11166 -0.00036 -0.00200 -0.00274 -0.00472 0.10694 D45 -2.20408 0.00095 -0.00121 0.00995 0.00877 -2.19531 D46 0.02966 0.00004 -0.00111 -0.00244 -0.00356 0.02610 D47 2.01759 0.00032 -0.00299 0.00028 -0.00266 2.01494 D48 -1.94986 -0.00086 -0.00324 -0.01126 -0.01447 -1.96434 D49 2.14769 0.00057 -0.00089 0.00374 0.00282 2.15052 D50 -2.14756 0.00086 -0.00278 0.00647 0.00373 -2.14383 D51 0.16816 -0.00033 -0.00303 -0.00507 -0.00809 0.16008 D52 -2.07273 -0.00035 -0.00237 -0.01149 -0.01391 -2.08665 D53 -0.08481 -0.00006 -0.00425 -0.00877 -0.01301 -0.09781 D54 2.23092 -0.00125 -0.00450 -0.02031 -0.02482 2.20610 Item Value Threshold Converged? Maximum Force 0.006581 0.000450 NO RMS Force 0.001483 0.000300 NO Maximum Displacement 0.033656 0.001800 NO RMS Displacement 0.009241 0.001200 NO Predicted change in Energy=-4.617265D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662119 1.407872 -0.025986 2 6 0 -0.544237 0.706464 -0.025482 3 6 0 -0.543178 -0.712262 -0.005621 4 6 0 0.664559 -1.410960 0.018347 5 6 0 1.871223 -0.699754 0.020384 6 6 0 1.870047 0.699245 -0.002577 7 1 0 0.663909 2.495975 -0.043719 8 1 0 0.668368 -2.499055 0.034936 9 1 0 2.816726 -1.241636 0.039126 10 1 0 2.814625 1.243058 -0.002353 11 6 0 -1.889437 -1.356270 -0.018486 12 1 0 -2.002464 -2.044872 -0.882274 13 6 0 -1.892115 1.347162 -0.045865 14 1 0 -2.007435 2.028087 -0.914615 15 1 0 -2.040109 2.004142 0.838137 16 1 0 -2.039634 -2.003456 0.870324 17 16 0 -3.048171 -0.004980 -0.076439 18 8 0 -3.826237 0.005376 1.141932 19 8 0 -3.733211 -0.018638 -1.350982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395446 0.000000 3 C 2.438877 1.418865 0.000000 4 C 2.819182 2.438564 1.395487 0.000000 5 C 2.430261 2.795353 2.414573 1.400663 0.000000 6 C 1.400639 2.414403 2.795714 2.430351 1.399188 7 H 1.088249 2.159236 3.428016 3.907428 3.416781 8 H 3.907406 3.427741 2.159193 1.088227 2.164384 9 H 3.415620 3.885272 3.401645 2.158917 1.089937 10 H 2.158935 3.401532 3.885630 3.415702 2.159870 11 C 3.761778 2.462617 1.492422 2.554847 3.817733 12 H 4.444623 3.229608 2.161918 2.885477 4.198760 13 C 2.555033 1.492543 2.462209 3.761375 4.284503 14 H 2.881119 2.162913 3.237257 4.453877 4.833149 15 H 2.899015 2.160426 3.214278 4.432856 4.824758 16 H 4.442972 3.222165 2.161907 2.896477 4.209138 17 S 3.970510 2.603543 2.603892 3.971163 4.969157 18 O 4.845242 3.553295 3.551107 4.841043 5.849455 19 O 4.807232 3.528779 3.530924 4.811861 5.809841 6 7 8 9 10 6 C 0.000000 7 H 2.164416 0.000000 8 H 3.416806 4.995650 0.000000 9 H 2.159852 4.314072 2.489289 0.000000 10 H 1.089936 2.489395 4.314072 2.485041 0.000000 11 C 4.284753 4.621688 2.801995 4.707911 5.374473 12 H 4.827048 5.332168 2.860227 4.971796 5.898228 13 C 3.817791 2.802326 4.621253 5.374223 4.708092 14 H 4.199107 2.848413 5.343836 5.905357 4.969985 15 H 4.207003 2.886396 5.315991 5.895960 4.985390 16 H 4.832406 5.328179 2.876937 4.985528 5.904680 17 S 4.968929 4.476090 4.477217 5.994972 5.994619 18 O 5.851410 5.269750 5.262991 6.848370 6.851444 19 O 5.807758 5.231337 5.239001 6.806600 6.803296 11 12 13 14 15 11 C 0.000000 12 H 1.110441 0.000000 13 C 2.703571 3.495376 0.000000 14 H 3.502976 4.073091 1.109813 0.000000 15 H 3.471149 4.399517 1.111300 1.753220 0.000000 16 H 1.109682 1.753482 3.476752 4.409125 4.007727 17 S 1.781014 2.429822 1.779238 2.432906 2.426769 18 O 2.636635 3.409849 2.636680 3.410101 2.697705 19 O 2.638998 2.705697 2.637873 2.712528 3.427897 16 17 18 19 16 H 0.000000 17 S 2.430517 0.000000 18 O 2.702059 1.445656 0.000000 19 O 3.426647 1.447041 2.494764 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 -1.904191 1.409611 -0.000286 2 6 0 -0.697303 0.709214 -0.011937 3 6 0 -0.697237 -0.709651 -0.011063 4 6 0 -1.904481 -1.409569 -0.003413 5 6 0 -3.111732 -0.699412 0.005560 6 6 0 -3.111605 0.699773 0.008070 7 1 0 -1.906799 2.497855 0.001588 8 1 0 -1.907450 -2.497792 -0.004045 9 1 0 -4.056853 -1.242250 0.011497 10 1 0 -4.056604 1.242785 0.016654 11 6 0 0.649708 -1.352349 -0.012667 12 1 0 0.778737 -2.028165 0.858943 13 6 0 0.650056 1.351195 -0.024810 14 1 0 0.780040 2.044835 0.831725 15 1 0 0.781683 1.995301 -0.920794 16 1 0 0.784810 -2.012338 -0.894457 17 16 0 1.807880 0.000550 0.005001 18 8 0 2.564229 -0.006294 -1.226994 19 8 0 2.515406 0.006056 1.267262 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5219355 0.6760965 0.6001266 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 340.8960840760 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3cheleprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002837 -0.000190 -0.000131 Ang= 0.33 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) = -0.101600372793 A.U. after 16 cycles NFock= 15 Conv=0.35D-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 -0.001402852 -0.000583434 0.000172283 2 6 0.000020760 -0.000129980 -0.000108841 3 6 0.000172365 0.000014959 -0.000179949 4 6 -0.001382819 0.000597329 -0.000002404 5 6 0.000374545 0.002185149 -0.000031496 6 6 0.000389682 -0.002201137 0.000037355 7 1 0.000092491 0.000078886 0.000004420 8 1 0.000091208 -0.000096480 -0.000014932 9 1 -0.000323593 0.000157601 -0.000000762 10 1 -0.000325713 -0.000158913 -0.000004979 11 6 0.001346144 0.001385864 -0.000318749 12 1 -0.000059213 0.000154003 0.000435658 13 6 0.001720387 -0.000532429 0.000773020 14 1 -0.000254457 -0.000358807 0.000168311 15 1 -0.000027791 -0.000091664 -0.000641786 16 1 -0.000149417 0.000020464 -0.000193189 17 16 0.000655178 -0.000580260 -0.001307230 18 8 -0.000776222 0.000135510 0.000357027 19 8 -0.000160683 0.000003340 0.000856243 ------------------------------------------------------------------- Cartesian Forces: Max 0.002201137 RMS 0.000694385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002305355 RMS 0.000413049 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 DE= -4.28D-04 DEPred=-4.62D-04 R= 9.26D-01 TightC=F SS= 1.41D+00 RLast= 8.92D-02 DXNew= 2.4000D+00 2.6765D-01 Trust test= 9.26D-01 RLast= 8.92D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01247 0.01502 0.01589 0.01778 0.01871 Eigenvalues --- 0.01956 0.02036 0.02115 0.02204 0.02433 Eigenvalues --- 0.03501 0.05097 0.05579 0.06354 0.06756 Eigenvalues --- 0.07081 0.08831 0.09048 0.09493 0.09599 Eigenvalues --- 0.10918 0.13463 0.15773 0.16000 0.16000 Eigenvalues --- 0.16064 0.22000 0.22231 0.23693 0.24112 Eigenvalues --- 0.24660 0.25084 0.30048 0.33356 0.34042 Eigenvalues --- 0.34474 0.34808 0.34965 0.34994 0.35662 Eigenvalues --- 0.35999 0.36056 0.36094 0.37508 0.39548 Eigenvalues --- 0.43534 0.52270 0.53010 0.53159 0.58213 Eigenvalues --- 0.63523 RFO step: Lambda=-5.01738323D-05 EMin= 1.24659680D-02 Quartic linear search produced a step of -0.05337. Iteration 1 RMS(Cart)= 0.00211443 RMS(Int)= 0.00000334 Iteration 2 RMS(Cart)= 0.00000330 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63701 -0.00135 -0.00004 -0.00304 -0.00308 2.63393 R2 2.64682 0.00009 -0.00053 0.00130 0.00077 2.64759 R3 2.05649 0.00008 -0.00004 0.00033 0.00029 2.05678 R4 2.68127 -0.00129 -0.00065 -0.00193 -0.00258 2.67869 R5 2.82050 -0.00132 -0.00101 -0.00078 -0.00179 2.81871 R6 2.63709 -0.00135 -0.00006 -0.00299 -0.00305 2.63404 R7 2.82027 -0.00132 -0.00098 -0.00092 -0.00190 2.81837 R8 2.64687 0.00006 -0.00052 0.00123 0.00070 2.64757 R9 2.05645 0.00010 -0.00005 0.00039 0.00035 2.05680 R10 2.64408 -0.00231 0.00013 -0.00622 -0.00609 2.63799 R11 2.05968 -0.00036 -0.00008 -0.00086 -0.00094 2.05874 R12 2.05968 -0.00036 -0.00008 -0.00087 -0.00095 2.05873 R13 2.09843 -0.00043 -0.00054 -0.00031 -0.00084 2.09759 R14 2.09699 -0.00015 -0.00055 0.00052 -0.00002 2.09697 R15 3.36563 -0.00062 0.00111 -0.00440 -0.00329 3.36234 R16 2.09724 -0.00033 -0.00057 0.00009 -0.00048 2.09676 R17 2.10005 -0.00056 -0.00053 -0.00061 -0.00114 2.09891 R18 3.36227 -0.00012 0.00096 -0.00267 -0.00171 3.36056 R19 2.73189 0.00072 -0.00052 0.00221 0.00169 2.73358 R20 2.73451 -0.00068 -0.00052 -0.00019 -0.00071 2.73380 A1 2.08431 -0.00007 -0.00007 -0.00025 -0.00033 2.08399 A2 2.09902 0.00013 -0.00023 0.00133 0.00110 2.10012 A3 2.09985 -0.00006 0.00030 -0.00107 -0.00077 2.09908 A4 2.09665 0.00006 0.00005 0.00007 0.00011 2.09676 A5 2.17115 -0.00011 -0.00039 0.00090 0.00052 2.17166 A6 2.01539 0.00005 0.00034 -0.00097 -0.00063 2.01476 A7 2.09615 0.00011 0.00010 0.00020 0.00030 2.09646 A8 2.01604 -0.00001 0.00027 -0.00117 -0.00090 2.01515 A9 2.17098 -0.00010 -0.00037 0.00097 0.00060 2.17158 A10 2.08447 -0.00008 -0.00009 -0.00028 -0.00037 2.08410 A11 2.09892 0.00013 -0.00021 0.00131 0.00110 2.10002 A12 2.09979 -0.00005 0.00030 -0.00103 -0.00073 2.09906 A13 2.10244 -0.00002 0.00001 0.00010 0.00010 2.10254 A14 2.08853 -0.00002 0.00020 -0.00055 -0.00035 2.08818 A15 2.09222 0.00003 -0.00020 0.00045 0.00025 2.09246 A16 2.10234 0.00000 0.00001 0.00017 0.00018 2.10252 A17 2.08860 -0.00003 0.00019 -0.00058 -0.00039 2.08821 A18 2.09225 0.00003 -0.00020 0.00042 0.00021 2.09246 A19 1.94563 -0.00006 -0.00037 0.00122 0.00086 1.94648 A20 1.94643 -0.00007 0.00003 0.00041 0.00044 1.94687 A21 1.83357 0.00046 0.00003 0.00201 0.00204 1.83562 A22 1.82101 -0.00001 0.00110 -0.00367 -0.00256 1.81844 A23 1.95947 -0.00015 -0.00045 0.00049 0.00004 1.95951 A24 1.96113 -0.00019 -0.00039 -0.00043 -0.00082 1.96032 A25 1.94755 0.00004 -0.00013 0.00081 0.00068 1.94824 A26 1.94247 0.00001 -0.00017 0.00187 0.00170 1.94417 A27 1.83463 0.00030 0.00004 0.00144 0.00148 1.83611 A28 1.81948 0.00001 0.00126 -0.00366 -0.00241 1.81707 A29 1.96633 -0.00033 -0.00037 -0.00211 -0.00248 1.96385 A30 1.95672 -0.00003 -0.00067 0.00174 0.00107 1.95778 A31 1.72471 -0.00080 -0.00069 -0.00126 -0.00195 1.72276 A32 1.90516 0.00041 0.00034 0.00160 0.00194 1.90711 A33 1.90657 0.00030 -0.00032 0.00220 0.00188 1.90845 A34 1.90686 0.00020 -0.00036 0.00117 0.00081 1.90767 A35 1.90700 0.00036 0.00026 0.00111 0.00138 1.90838 A36 2.08012 -0.00052 0.00054 -0.00425 -0.00371 2.07641 D1 -0.00342 0.00000 0.00013 0.00056 0.00068 -0.00273 D2 3.13900 -0.00001 0.00000 0.00034 0.00034 3.13934 D3 3.13891 0.00000 0.00010 0.00036 0.00046 3.13938 D4 -0.00186 -0.00001 -0.00002 0.00014 0.00012 -0.00173 D5 0.00063 -0.00001 -0.00002 -0.00019 -0.00021 0.00042 D6 -3.14104 0.00000 -0.00002 -0.00025 -0.00027 -3.14131 D7 3.14149 -0.00001 0.00000 0.00001 0.00001 3.14149 D8 -0.00018 0.00000 0.00001 -0.00005 -0.00005 -0.00023 D9 0.00403 0.00000 -0.00017 -0.00062 -0.00079 0.00325 D10 -3.13307 -0.00002 -0.00010 -0.00183 -0.00192 -3.13499 D11 -3.13831 0.00002 -0.00005 -0.00043 -0.00048 -3.13879 D12 0.00777 -0.00001 0.00002 -0.00163 -0.00161 0.00616 D13 0.98109 0.00019 0.00046 0.00345 0.00391 0.98500 D14 -1.04342 0.00016 -0.00091 0.00632 0.00541 -1.03802 D15 3.11769 0.00000 -0.00004 0.00227 0.00223 3.11993 D16 -2.15972 0.00018 0.00034 0.00325 0.00359 -2.15613 D17 2.09896 0.00015 -0.00103 0.00611 0.00508 2.10404 D18 -0.02311 -0.00001 -0.00016 0.00206 0.00191 -0.02121 D19 -0.00180 -0.00001 0.00009 0.00031 0.00041 -0.00139 D20 3.14019 0.00000 0.00008 0.00040 0.00048 3.14066 D21 3.13488 0.00002 0.00002 0.00162 0.00165 3.13653 D22 -0.00632 0.00002 0.00001 0.00171 0.00172 -0.00460 D23 2.13826 0.00010 -0.00059 0.00286 0.00227 2.14053 D24 -2.11722 0.00001 0.00057 -0.00068 -0.00011 -2.11732 D25 0.01176 0.00002 0.00014 0.00031 0.00044 0.01220 D26 -0.99862 0.00007 -0.00052 0.00160 0.00108 -0.99754 D27 1.02909 -0.00002 0.00064 -0.00194 -0.00130 1.02779 D28 -3.12512 0.00000 0.00020 -0.00095 -0.00075 -3.12587 D29 -0.00099 0.00000 0.00001 0.00005 0.00006 -0.00093 D30 3.14153 0.00000 0.00001 -0.00014 -0.00013 3.14140 D31 3.14021 0.00000 0.00003 -0.00003 -0.00001 3.14020 D32 -0.00045 -0.00001 0.00003 -0.00023 -0.00020 -0.00065 D33 0.00160 0.00000 -0.00005 -0.00012 -0.00017 0.00143 D34 -3.13992 0.00000 -0.00005 -0.00006 -0.00011 -3.14003 D35 -3.14093 0.00000 -0.00005 0.00008 0.00003 -3.14090 D36 0.00074 0.00000 -0.00005 0.00014 0.00009 0.00083 D37 -0.02228 -0.00001 -0.00018 0.00082 0.00064 -0.02164 D38 -2.01244 -0.00001 0.00042 -0.00042 0.00000 -2.01245 D39 1.96850 0.00012 -0.00030 0.00220 0.00190 1.97039 D40 -2.13974 -0.00015 0.00049 -0.00224 -0.00175 -2.14149 D41 2.15328 -0.00015 0.00109 -0.00348 -0.00239 2.15089 D42 -0.14897 -0.00002 0.00037 -0.00086 -0.00049 -0.14946 D43 2.09711 0.00009 -0.00035 0.00238 0.00203 2.09914 D44 0.10694 0.00009 0.00025 0.00114 0.00139 0.10833 D45 -2.19531 0.00022 -0.00047 0.00376 0.00329 -2.19201 D46 0.02610 0.00001 0.00019 -0.00162 -0.00143 0.02467 D47 2.01494 0.00017 0.00014 -0.00004 0.00010 2.01504 D48 -1.96434 -0.00008 0.00077 -0.00385 -0.00308 -1.96741 D49 2.15052 0.00006 -0.00015 -0.00090 -0.00105 2.14947 D50 -2.14383 0.00022 -0.00020 0.00069 0.00048 -2.14335 D51 0.16008 -0.00003 0.00043 -0.00312 -0.00269 0.15739 D52 -2.08665 -0.00017 0.00074 -0.00579 -0.00505 -2.09170 D53 -0.09781 -0.00001 0.00069 -0.00421 -0.00352 -0.10133 D54 2.20610 -0.00026 0.00132 -0.00802 -0.00670 2.19940 Item Value Threshold Converged? Maximum Force 0.002305 0.000450 NO RMS Force 0.000413 0.000300 NO Maximum Displacement 0.008195 0.001800 NO RMS Displacement 0.002115 0.001200 NO Predicted change in Energy=-2.652298D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.661493 1.406611 -0.024587 2 6 0 -0.543329 0.705805 -0.025771 3 6 0 -0.542199 -0.711568 -0.006816 4 6 0 0.663963 -1.409774 0.016994 5 6 0 1.870852 -0.698222 0.020273 6 6 0 1.869651 0.697575 -0.001192 7 1 0 0.664294 2.494884 -0.041192 8 1 0 0.668702 -2.498065 0.032467 9 1 0 2.815793 -1.240082 0.039033 10 1 0 2.813661 1.241364 0.000092 11 6 0 -1.888116 -1.353978 -0.018907 12 1 0 -2.002494 -2.043630 -0.881107 13 6 0 -1.890779 1.345177 -0.046712 14 1 0 -2.007929 2.023760 -0.916722 15 1 0 -2.039549 2.005641 0.833801 16 1 0 -2.038498 -2.001796 0.869398 17 16 0 -3.047352 -0.005366 -0.075691 18 8 0 -3.826431 0.006081 1.143081 19 8 0 -3.736387 -0.018922 -1.347653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393818 0.000000 3 C 2.436365 1.417500 0.000000 4 C 2.816694 2.436198 1.393874 0.000000 5 C 2.427939 2.793150 2.413240 1.401035 0.000000 6 C 1.401044 2.413119 2.793337 2.427948 1.395963 7 H 1.088403 2.158564 3.426097 3.905092 3.414014 8 H 3.905099 3.425959 2.158564 1.088411 2.164427 9 H 3.413216 3.882574 3.399638 2.158623 1.089439 10 H 2.158644 3.399541 3.882755 3.413213 2.156685 11 C 3.757844 2.459919 1.491418 2.552941 3.815939 12 H 4.442366 3.228026 2.161304 2.884155 4.198264 13 C 2.553107 1.491595 2.459768 3.757728 4.281336 14 H 2.881422 2.162372 3.233932 4.449718 4.830331 15 H 2.896773 2.160350 3.214330 4.431841 4.823271 16 H 4.439189 3.219931 2.161330 2.894888 4.207533 17 S 3.968856 2.603533 2.603700 3.969233 4.967695 18 O 4.844212 3.554516 3.552951 4.841111 5.849425 19 O 4.808742 3.531036 3.532767 4.812464 5.811523 6 7 8 9 10 6 C 0.000000 7 H 2.164441 0.000000 8 H 3.414018 4.993494 0.000000 9 H 2.156691 4.311074 2.488486 0.000000 10 H 1.089433 2.488533 4.311058 2.481752 0.000000 11 C 4.281354 4.618337 2.801587 4.705644 5.370555 12 H 4.825138 5.330603 2.859444 4.970738 5.896019 13 C 3.816057 2.801830 4.618194 5.370543 4.705818 14 H 4.199117 2.851191 5.339683 5.902070 4.969952 15 H 4.205959 2.883702 5.316025 5.894126 4.983256 16 H 4.828887 5.324884 2.876746 4.983358 5.900612 17 S 4.967554 4.475350 4.475970 5.992842 5.992625 18 O 5.850886 5.269085 5.264070 6.847699 6.850049 19 O 5.809818 5.233742 5.239818 6.807731 6.804988 11 12 13 14 15 11 C 0.000000 12 H 1.109996 0.000000 13 C 2.699300 3.491806 0.000000 14 H 3.497076 4.067550 1.109557 0.000000 15 H 3.469450 4.397599 1.110697 1.750902 0.000000 16 H 1.109670 1.751375 3.473227 4.404119 4.007595 17 S 1.779272 2.427951 1.778333 2.430038 2.426312 18 O 2.637621 3.409604 2.637335 3.408925 2.699415 19 O 2.638948 2.706195 2.638083 2.710317 3.425909 16 17 18 19 16 H 0.000000 17 S 2.428315 0.000000 18 O 2.702439 1.446548 0.000000 19 O 3.424899 1.446665 2.492487 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 -1.903544 1.408390 -0.000452 2 6 0 -0.698169 0.708608 -0.010774 3 6 0 -0.698181 -0.708892 -0.010082 4 6 0 -1.903859 -1.408303 -0.002987 5 6 0 -3.111348 -0.697807 0.005128 6 6 0 -3.111199 0.698154 0.007242 7 1 0 -1.907167 2.496786 0.001132 8 1 0 -1.907755 -2.496706 -0.003306 9 1 0 -4.055917 -1.240612 0.010508 10 1 0 -4.055642 1.241136 0.015048 11 6 0 0.648398 -1.350022 -0.012792 12 1 0 0.778632 -2.027567 0.856726 13 6 0 0.648784 1.349261 -0.022409 14 1 0 0.780525 2.039929 0.835926 15 1 0 0.781366 1.997573 -0.914464 16 1 0 0.783795 -2.009972 -0.894552 17 16 0 1.807071 0.000153 0.004901 18 8 0 2.564579 -0.004685 -1.227438 19 8 0 2.518387 0.004766 1.264603 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275237 0.6761569 0.6003464 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 340.9910034374 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3cheleprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000312 -0.000072 0.000008 Ang= -0.04 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) = -0.101628282848 A.U. after 13 cycles NFock= 12 Conv=0.76D-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 -0.000652115 0.000501012 0.000114885 2 6 -0.000493220 0.001033605 -0.000068429 3 6 -0.000312679 -0.001063417 -0.000102816 4 6 -0.000678465 -0.000502504 0.000006261 5 6 0.000610994 -0.000126362 0.000007342 6 6 0.000609509 0.000128361 0.000001422 7 1 0.000079165 0.000056641 0.000006188 8 1 0.000078960 -0.000056719 -0.000003662 9 1 -0.000028051 -0.000152729 0.000001859 10 1 -0.000027824 0.000155239 -0.000000343 11 6 0.000711068 0.000314588 -0.000182742 12 1 -0.000020789 -0.000022175 0.000106330 13 6 0.001012353 0.000145723 0.000459882 14 1 -0.000124313 -0.000131434 -0.000080902 15 1 -0.000015775 -0.000006087 -0.000270297 16 1 -0.000078512 -0.000066427 0.000006447 17 16 -0.000441033 -0.000216622 -0.000276562 18 8 -0.000154065 0.000042205 -0.000051697 19 8 -0.000075210 -0.000032899 0.000326836 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063417 RMS 0.000357717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000907035 RMS 0.000183400 Search for a local minimum. Step number 8 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 5 6 7 8 DE= -2.79D-05 DEPred=-2.65D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.01D-02 DXNew= 2.4000D+00 6.0303D-02 Trust test= 1.05D+00 RLast= 2.01D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01199 0.01494 0.01567 0.01778 0.01822 Eigenvalues --- 0.01955 0.02036 0.02076 0.02200 0.02426 Eigenvalues --- 0.03443 0.05014 0.05558 0.06302 0.06515 Eigenvalues --- 0.07065 0.08513 0.08963 0.09493 0.09571 Eigenvalues --- 0.10926 0.13470 0.15453 0.16000 0.16000 Eigenvalues --- 0.16121 0.21319 0.22000 0.23344 0.24079 Eigenvalues --- 0.24658 0.25869 0.29674 0.33280 0.34042 Eigenvalues --- 0.34612 0.34808 0.34965 0.34992 0.35765 Eigenvalues --- 0.35959 0.36004 0.36059 0.39488 0.42649 Eigenvalues --- 0.45712 0.48277 0.52290 0.53099 0.58491 Eigenvalues --- 0.75332 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-5.91718422D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05488 -0.05488 Iteration 1 RMS(Cart)= 0.00203471 RMS(Int)= 0.00000250 Iteration 2 RMS(Cart)= 0.00000277 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63393 0.00008 -0.00017 -0.00083 -0.00100 2.63294 R2 2.64759 0.00071 0.00004 0.00135 0.00139 2.64898 R3 2.05678 0.00006 0.00002 0.00014 0.00015 2.05694 R4 2.67869 0.00091 -0.00014 0.00204 0.00190 2.68059 R5 2.81871 -0.00053 -0.00010 -0.00117 -0.00126 2.81744 R6 2.63404 0.00005 -0.00017 -0.00090 -0.00107 2.63297 R7 2.81837 -0.00045 -0.00010 -0.00104 -0.00115 2.81723 R8 2.64757 0.00072 0.00004 0.00134 0.00138 2.64896 R9 2.05680 0.00006 0.00002 0.00015 0.00017 2.05697 R10 2.63799 0.00070 -0.00033 0.00092 0.00059 2.63857 R11 2.05874 0.00005 -0.00005 0.00000 -0.00005 2.05869 R12 2.05873 0.00005 -0.00005 0.00001 -0.00004 2.05868 R13 2.09759 -0.00007 -0.00005 -0.00022 -0.00026 2.09733 R14 2.09697 0.00005 0.00000 0.00027 0.00027 2.09724 R15 3.36234 0.00021 -0.00018 -0.00015 -0.00033 3.36201 R16 2.09676 0.00000 -0.00003 0.00002 0.00000 2.09676 R17 2.09891 -0.00022 -0.00006 -0.00070 -0.00076 2.09815 R18 3.36056 0.00048 -0.00009 0.00122 0.00112 3.36169 R19 2.73358 0.00004 0.00009 0.00048 0.00057 2.73415 R20 2.73380 -0.00025 -0.00004 -0.00046 -0.00050 2.73330 A1 2.08399 -0.00008 -0.00002 -0.00039 -0.00041 2.08358 A2 2.10012 0.00012 0.00006 0.00085 0.00091 2.10102 A3 2.09908 -0.00004 -0.00004 -0.00046 -0.00050 2.09858 A4 2.09676 0.00008 0.00001 0.00025 0.00026 2.09702 A5 2.17166 -0.00002 0.00003 0.00011 0.00014 2.17180 A6 2.01476 -0.00005 -0.00003 -0.00036 -0.00040 2.01436 A7 2.09646 0.00010 0.00002 0.00040 0.00042 2.09688 A8 2.01515 -0.00008 -0.00005 -0.00056 -0.00061 2.01454 A9 2.17158 -0.00002 0.00003 0.00016 0.00019 2.17177 A10 2.08410 -0.00008 -0.00002 -0.00043 -0.00045 2.08365 A11 2.10002 0.00012 0.00006 0.00086 0.00092 2.10094 A12 2.09906 -0.00004 -0.00004 -0.00043 -0.00047 2.09859 A13 2.10254 -0.00001 0.00001 0.00007 0.00008 2.10262 A14 2.08818 -0.00015 -0.00002 -0.00112 -0.00114 2.08704 A15 2.09246 0.00016 0.00001 0.00104 0.00106 2.09352 A16 2.10252 -0.00001 0.00001 0.00009 0.00010 2.10262 A17 2.08821 -0.00015 -0.00002 -0.00114 -0.00116 2.08704 A18 2.09246 0.00016 0.00001 0.00105 0.00106 2.09352 A19 1.94648 -0.00002 0.00005 0.00069 0.00074 1.94722 A20 1.94687 -0.00004 0.00002 0.00018 0.00021 1.94708 A21 1.83562 0.00018 0.00011 0.00116 0.00128 1.83690 A22 1.81844 -0.00001 -0.00014 -0.00134 -0.00148 1.81696 A23 1.95951 -0.00004 0.00000 0.00007 0.00007 1.95958 A24 1.96032 -0.00008 -0.00004 -0.00077 -0.00082 1.95950 A25 1.94824 0.00002 0.00004 0.00044 0.00048 1.94871 A26 1.94417 0.00000 0.00009 0.00120 0.00129 1.94546 A27 1.83611 0.00013 0.00008 0.00078 0.00086 1.83697 A28 1.81707 0.00002 -0.00013 -0.00085 -0.00098 1.81609 A29 1.96385 -0.00016 -0.00014 -0.00187 -0.00201 1.96184 A30 1.95778 -0.00002 0.00006 0.00033 0.00038 1.95817 A31 1.72276 -0.00017 -0.00011 -0.00095 -0.00106 1.72170 A32 1.90711 0.00013 0.00011 0.00112 0.00123 1.90833 A33 1.90845 0.00005 0.00010 0.00071 0.00081 1.90926 A34 1.90767 0.00004 0.00004 0.00036 0.00041 1.90808 A35 1.90838 0.00013 0.00008 0.00105 0.00113 1.90951 A36 2.07641 -0.00018 -0.00020 -0.00207 -0.00228 2.07413 D1 -0.00273 0.00001 0.00004 0.00087 0.00091 -0.00182 D2 3.13934 0.00000 0.00002 0.00081 0.00083 3.14017 D3 3.13938 0.00001 0.00003 0.00069 0.00072 3.14009 D4 -0.00173 0.00000 0.00001 0.00063 0.00064 -0.00109 D5 0.00042 0.00000 -0.00001 -0.00014 -0.00015 0.00027 D6 -3.14131 0.00000 -0.00001 -0.00014 -0.00016 -3.14146 D7 3.14149 0.00000 0.00000 0.00004 0.00004 3.14154 D8 -0.00023 0.00000 0.00000 0.00004 0.00003 -0.00020 D9 0.00325 -0.00001 -0.00004 -0.00111 -0.00115 0.00209 D10 -3.13499 -0.00002 -0.00011 -0.00203 -0.00214 -3.13713 D11 -3.13879 0.00000 -0.00003 -0.00105 -0.00108 -3.13987 D12 0.00616 -0.00002 -0.00009 -0.00198 -0.00207 0.00409 D13 0.98500 0.00013 0.00021 0.00424 0.00445 0.98946 D14 -1.03802 0.00009 0.00030 0.00426 0.00456 -1.03346 D15 3.11993 0.00003 0.00012 0.00270 0.00282 3.12275 D16 -2.15613 0.00012 0.00020 0.00418 0.00438 -2.15175 D17 2.10404 0.00009 0.00028 0.00420 0.00448 2.10852 D18 -0.02121 0.00002 0.00010 0.00265 0.00275 -0.01845 D19 -0.00139 0.00000 0.00002 0.00059 0.00061 -0.00078 D20 3.14066 0.00000 0.00003 0.00047 0.00050 3.14116 D21 3.13653 0.00002 0.00009 0.00160 0.00169 3.13822 D22 -0.00460 0.00002 0.00009 0.00148 0.00158 -0.00303 D23 2.14053 0.00006 0.00012 0.00146 0.00159 2.14212 D24 -2.11732 0.00001 -0.00001 0.00034 0.00034 -2.11698 D25 0.01220 0.00000 0.00002 0.00025 0.00027 0.01247 D26 -0.99754 0.00004 0.00006 0.00049 0.00055 -0.99699 D27 1.02779 -0.00001 -0.00007 -0.00063 -0.00070 1.02709 D28 -3.12587 -0.00001 -0.00004 -0.00072 -0.00076 -3.12663 D29 -0.00093 0.00001 0.00000 0.00014 0.00015 -0.00078 D30 3.14140 0.00000 -0.00001 -0.00014 -0.00014 3.14126 D31 3.14020 0.00001 0.00000 0.00027 0.00026 3.14047 D32 -0.00065 0.00000 -0.00001 -0.00001 -0.00003 -0.00068 D33 0.00143 0.00000 -0.00001 -0.00038 -0.00039 0.00105 D34 -3.14003 -0.00001 -0.00001 -0.00037 -0.00038 -3.14040 D35 -3.14090 0.00000 0.00000 -0.00010 -0.00010 -3.14099 D36 0.00083 0.00000 0.00000 -0.00009 -0.00008 0.00074 D37 -0.02164 0.00001 0.00003 0.00118 0.00122 -0.02042 D38 -2.01245 0.00000 0.00000 0.00085 0.00085 -2.01160 D39 1.97039 0.00009 0.00010 0.00215 0.00225 1.97264 D40 -2.14149 -0.00006 -0.00010 -0.00045 -0.00055 -2.14204 D41 2.15089 -0.00007 -0.00013 -0.00079 -0.00092 2.14997 D42 -0.14946 0.00002 -0.00003 0.00051 0.00048 -0.14897 D43 2.09914 0.00004 0.00011 0.00172 0.00183 2.10097 D44 0.10833 0.00003 0.00008 0.00139 0.00146 0.10980 D45 -2.19201 0.00012 0.00018 0.00269 0.00287 -2.18915 D46 0.02467 -0.00002 -0.00008 -0.00216 -0.00223 0.02244 D47 2.01504 0.00006 0.00001 -0.00122 -0.00122 2.01382 D48 -1.96741 -0.00003 -0.00017 -0.00285 -0.00302 -1.97043 D49 2.14947 0.00000 -0.00006 -0.00219 -0.00225 2.14723 D50 -2.14335 0.00008 0.00003 -0.00126 -0.00123 -2.14458 D51 0.15739 -0.00002 -0.00015 -0.00288 -0.00303 0.15436 D52 -2.09170 -0.00010 -0.00028 -0.00430 -0.00457 -2.09627 D53 -0.10133 -0.00001 -0.00019 -0.00337 -0.00356 -0.10489 D54 2.19940 -0.00011 -0.00037 -0.00499 -0.00536 2.19404 Item Value Threshold Converged? Maximum Force 0.000907 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.008196 0.001800 NO RMS Displacement 0.002035 0.001200 NO Predicted change in Energy=-6.497311D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.661367 1.407290 -0.022905 2 6 0 -0.542791 0.706398 -0.026033 3 6 0 -0.541636 -0.711992 -0.007985 4 6 0 0.663752 -1.410416 0.015474 5 6 0 1.871228 -0.698426 0.020077 6 6 0 1.870061 0.697709 0.000433 7 1 0 0.664848 2.495663 -0.038119 8 1 0 0.669057 -2.498808 0.029781 9 1 0 2.815553 -1.241312 0.038716 10 1 0 2.813480 1.242470 0.003069 11 6 0 -1.887403 -1.353320 -0.019298 12 1 0 -2.003130 -2.043661 -0.880588 13 6 0 -1.889887 1.344915 -0.048122 14 1 0 -2.008400 2.020687 -0.920132 15 1 0 -2.039497 2.008399 0.829464 16 1 0 -2.037752 -2.001497 0.868929 17 16 0 -3.047474 -0.005594 -0.074627 18 8 0 -3.825856 0.006981 1.144937 19 8 0 -3.740173 -0.019989 -1.344287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393289 0.000000 3 C 2.436964 1.418505 0.000000 4 C 2.817968 2.436877 1.393309 0.000000 5 C 2.428920 2.793411 2.413066 1.401767 0.000000 6 C 1.401782 2.413013 2.793494 2.428909 1.396274 7 H 1.088485 2.158705 3.427180 3.906447 3.414813 8 H 3.906461 3.427103 2.158685 1.088499 2.164876 9 H 3.414588 3.882814 3.398982 2.158560 1.089413 10 H 2.158572 3.398938 3.882892 3.414570 2.157593 11 C 3.757288 2.459770 1.490812 2.552031 3.815462 12 H 4.443447 3.228881 2.161190 2.883780 4.198989 13 C 2.552140 1.490926 2.459727 3.757255 4.280874 14 H 2.882521 2.162124 3.232792 4.448396 4.830019 15 H 2.895260 2.160373 3.216432 4.433783 4.824498 16 H 4.438518 3.220025 2.161056 2.894112 4.206979 17 S 3.969183 2.604367 2.604354 3.969237 4.968160 18 O 4.843541 3.555119 3.554188 4.841620 5.849759 19 O 4.812144 3.533933 3.534856 4.814228 5.814601 6 7 8 9 10 6 C 0.000000 7 H 2.164870 0.000000 8 H 3.414820 4.994935 0.000000 9 H 2.157597 4.312357 2.487734 0.000000 10 H 1.089409 2.487732 4.312358 2.484039 0.000000 11 C 4.280847 4.618335 2.801793 4.704648 5.370004 12 H 4.826273 5.332291 2.859461 4.970774 5.897393 13 C 3.815552 2.801962 4.618276 5.370035 4.704761 14 H 4.200020 2.854786 5.338254 5.901741 4.970759 15 H 4.205930 2.881598 5.318898 5.895542 4.982064 16 H 4.828147 5.324587 2.877204 4.982139 5.899788 17 S 4.968140 4.476489 4.476564 5.992906 5.992869 18 O 5.850681 5.268737 5.265624 6.847648 6.849167 19 O 5.813612 5.238205 5.241557 6.810423 6.808784 11 12 13 14 15 11 C 0.000000 12 H 1.109857 0.000000 13 C 2.698390 3.491170 0.000000 14 H 3.494291 4.064544 1.109557 0.000000 15 H 3.470546 4.398271 1.110293 1.749916 0.000000 16 H 1.109813 1.750367 3.472941 4.402223 4.010091 17 S 1.779098 2.427744 1.778928 2.429068 2.426843 18 O 2.638837 3.410309 2.638453 3.409204 2.701162 19 O 2.639341 2.706950 2.639425 2.709854 3.425179 16 17 18 19 16 H 0.000000 17 S 2.427646 0.000000 18 O 2.703235 1.446850 0.000000 19 O 3.423878 1.446401 2.490845 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 -1.903590 1.409001 -0.000553 2 6 0 -0.698818 0.709215 -0.009425 3 6 0 -0.698782 -0.709290 -0.009161 4 6 0 -1.903654 -1.408967 -0.002552 5 6 0 -3.111782 -0.698106 0.004760 6 6 0 -3.111754 0.698167 0.006377 7 1 0 -1.907961 2.497477 0.000684 8 1 0 -1.908052 -2.497457 -0.002730 9 1 0 -4.055711 -1.241977 0.009622 10 1 0 -4.055653 1.242060 0.013199 11 6 0 0.647658 -1.349293 -0.013090 12 1 0 0.779135 -2.028359 0.854876 13 6 0 0.647779 1.349091 -0.019106 14 1 0 0.780779 2.036164 0.841915 15 1 0 0.781342 2.001315 -0.907653 16 1 0 0.783166 -2.008757 -0.895377 17 16 0 1.807086 0.000005 0.004584 18 8 0 2.564046 -0.002515 -1.228453 19 8 0 2.521858 0.002582 1.262030 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5278264 0.6759486 0.6000986 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 340.9690213813 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3cheleprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000442 -0.000105 -0.000012 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) = -0.101636706564 A.U. after 11 cycles NFock= 10 Conv=0.96D-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 -0.000120881 0.000226107 0.000081055 2 6 -0.000379299 0.000351192 -0.000034838 3 6 -0.000268124 -0.000331047 -0.000070758 4 6 -0.000136266 -0.000243394 0.000011652 5 6 0.000292452 0.000298496 0.000002090 6 6 0.000285663 -0.000292507 0.000007378 7 1 0.000056075 -0.000014949 0.000004159 8 1 0.000059502 0.000018915 0.000000673 9 1 -0.000006756 -0.000036277 -0.000006022 10 1 -0.000005826 0.000037622 0.000003487 11 6 0.000226656 -0.000005575 -0.000080168 12 1 0.000002410 -0.000034758 -0.000020626 13 6 0.000339369 0.000123544 0.000201993 14 1 -0.000028104 -0.000058408 -0.000136971 15 1 -0.000009325 0.000022247 -0.000076178 16 1 -0.000024522 -0.000053450 0.000045172 17 16 -0.000478881 0.000003963 0.000218130 18 8 0.000172114 -0.000003695 -0.000164751 19 8 0.000023743 -0.000008024 0.000014523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000478881 RMS 0.000165288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000355995 RMS 0.000079740 Search for a local minimum. Step number 9 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 5 6 7 8 9 DE= -8.42D-06 DEPred=-6.50D-06 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.68D-02 DXNew= 2.4000D+00 5.0403D-02 Trust test= 1.30D+00 RLast= 1.68D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00906 0.01460 0.01541 0.01767 0.01780 Eigenvalues --- 0.01954 0.02029 0.02036 0.02198 0.02417 Eigenvalues --- 0.03441 0.05231 0.05531 0.06334 0.06465 Eigenvalues --- 0.07043 0.08572 0.09258 0.09488 0.09619 Eigenvalues --- 0.10933 0.13465 0.14995 0.16000 0.16000 Eigenvalues --- 0.16166 0.21999 0.22373 0.23221 0.24066 Eigenvalues --- 0.24658 0.25401 0.29492 0.32501 0.34042 Eigenvalues --- 0.34595 0.34808 0.34965 0.35026 0.35768 Eigenvalues --- 0.36000 0.36057 0.36381 0.39651 0.43913 Eigenvalues --- 0.46743 0.49086 0.52293 0.53099 0.60254 Eigenvalues --- 0.70177 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-1.33041878D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.41416 -0.38866 -0.02550 Iteration 1 RMS(Cart)= 0.00231532 RMS(Int)= 0.00000282 Iteration 2 RMS(Cart)= 0.00000332 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63294 0.00022 -0.00049 0.00030 -0.00019 2.63274 R2 2.64898 0.00031 0.00060 0.00049 0.00108 2.65007 R3 2.05694 -0.00001 0.00007 -0.00011 -0.00004 2.05690 R4 2.68059 0.00036 0.00072 0.00054 0.00126 2.68185 R5 2.81744 -0.00016 -0.00057 -0.00031 -0.00088 2.81657 R6 2.63297 0.00022 -0.00052 0.00030 -0.00022 2.63275 R7 2.81723 -0.00009 -0.00052 -0.00015 -0.00067 2.81655 R8 2.64896 0.00032 0.00059 0.00050 0.00109 2.65005 R9 2.05697 -0.00002 0.00008 -0.00012 -0.00005 2.05692 R10 2.63857 -0.00012 0.00009 -0.00116 -0.00107 2.63751 R11 2.05869 0.00001 -0.00004 -0.00003 -0.00008 2.05862 R12 2.05868 0.00001 -0.00004 -0.00003 -0.00007 2.05862 R13 2.09733 0.00004 -0.00013 0.00016 0.00003 2.09735 R14 2.09724 0.00007 0.00011 0.00027 0.00038 2.09762 R15 3.36201 0.00019 -0.00022 0.00053 0.00031 3.36232 R16 2.09676 0.00008 -0.00001 0.00029 0.00027 2.09703 R17 2.09815 -0.00005 -0.00034 -0.00011 -0.00046 2.09769 R18 3.36169 0.00022 0.00042 0.00068 0.00110 3.36279 R19 2.73415 -0.00023 0.00028 -0.00043 -0.00015 2.73400 R20 2.73330 -0.00002 -0.00022 -0.00002 -0.00024 2.73306 A1 2.08358 0.00004 -0.00018 0.00031 0.00013 2.08371 A2 2.10102 0.00004 0.00040 0.00027 0.00067 2.10169 A3 2.09858 -0.00008 -0.00023 -0.00057 -0.00080 2.09778 A4 2.09702 -0.00007 0.00011 -0.00035 -0.00024 2.09679 A5 2.17180 0.00005 0.00007 0.00021 0.00028 2.17209 A6 2.01436 0.00002 -0.00018 0.00014 -0.00005 2.01431 A7 2.09688 -0.00005 0.00018 -0.00027 -0.00009 2.09679 A8 2.01454 0.00000 -0.00028 0.00003 -0.00025 2.01429 A9 2.17177 0.00005 0.00009 0.00024 0.00033 2.17210 A10 2.08365 0.00004 -0.00020 0.00026 0.00007 2.08371 A11 2.10094 0.00004 0.00041 0.00032 0.00073 2.10167 A12 2.09859 -0.00008 -0.00021 -0.00058 -0.00079 2.09780 A13 2.10262 0.00002 0.00004 0.00002 0.00006 2.10268 A14 2.08704 -0.00005 -0.00048 -0.00020 -0.00068 2.08636 A15 2.09352 0.00003 0.00044 0.00018 0.00062 2.09415 A16 2.10262 0.00002 0.00005 0.00002 0.00007 2.10269 A17 2.08704 -0.00005 -0.00049 -0.00020 -0.00070 2.08635 A18 2.09352 0.00003 0.00044 0.00018 0.00062 2.09415 A19 1.94722 0.00001 0.00033 0.00031 0.00064 1.94786 A20 1.94708 0.00000 0.00010 -0.00016 -0.00006 1.94701 A21 1.83690 -0.00001 0.00058 0.00000 0.00058 1.83747 A22 1.81696 -0.00001 -0.00068 -0.00019 -0.00086 1.81610 A23 1.95958 0.00002 0.00003 0.00027 0.00030 1.95988 A24 1.95950 -0.00001 -0.00036 -0.00022 -0.00059 1.95891 A25 1.94871 0.00001 0.00022 -0.00016 0.00005 1.94877 A26 1.94546 0.00001 0.00058 0.00042 0.00100 1.94646 A27 1.83697 0.00000 0.00039 -0.00003 0.00036 1.83733 A28 1.81609 0.00002 -0.00047 0.00028 -0.00019 1.81590 A29 1.96184 -0.00004 -0.00090 -0.00050 -0.00139 1.96045 A30 1.95817 0.00000 0.00019 -0.00001 0.00018 1.95834 A31 1.72170 -0.00001 -0.00049 -0.00007 -0.00056 1.72113 A32 1.90833 0.00001 0.00056 -0.00007 0.00049 1.90883 A33 1.90926 -0.00003 0.00038 -0.00019 0.00019 1.90945 A34 1.90808 -0.00001 0.00019 -0.00001 0.00018 1.90826 A35 1.90951 0.00000 0.00050 -0.00013 0.00037 1.90988 A36 2.07413 0.00003 -0.00104 0.00038 -0.00065 2.07348 D1 -0.00182 0.00001 0.00039 0.00053 0.00092 -0.00090 D2 3.14017 0.00000 0.00035 0.00079 0.00114 3.14132 D3 3.14009 0.00001 0.00031 0.00043 0.00074 3.14083 D4 -0.00109 0.00000 0.00027 0.00069 0.00096 -0.00013 D5 0.00027 0.00000 -0.00007 0.00005 -0.00002 0.00025 D6 -3.14146 0.00000 -0.00007 -0.00002 -0.00009 -3.14156 D7 3.14154 0.00000 0.00002 0.00014 0.00016 -3.14149 D8 -0.00020 0.00000 0.00001 0.00007 0.00009 -0.00011 D9 0.00209 -0.00001 -0.00050 -0.00078 -0.00128 0.00082 D10 -3.13713 -0.00002 -0.00093 -0.00125 -0.00218 -3.13931 D11 -3.13987 0.00000 -0.00046 -0.00102 -0.00148 -3.14135 D12 0.00409 -0.00001 -0.00090 -0.00148 -0.00238 0.00171 D13 0.98946 0.00008 0.00194 0.00295 0.00490 0.99435 D14 -1.03346 0.00004 0.00202 0.00245 0.00447 -1.02899 D15 3.12275 0.00003 0.00123 0.00224 0.00346 3.12621 D16 -2.15175 0.00008 0.00190 0.00321 0.00511 -2.14664 D17 2.10852 0.00004 0.00199 0.00270 0.00468 2.11320 D18 -0.01845 0.00003 0.00119 0.00249 0.00368 -0.01478 D19 -0.00078 0.00000 0.00026 0.00044 0.00071 -0.00007 D20 3.14116 0.00000 0.00022 0.00031 0.00053 -3.14150 D21 3.13822 0.00001 0.00074 0.00095 0.00170 3.13992 D22 -0.00303 0.00001 0.00070 0.00082 0.00152 -0.00151 D23 2.14212 0.00001 0.00072 0.00019 0.00090 2.14302 D24 -2.11698 0.00001 0.00014 0.00005 0.00019 -2.11680 D25 0.01247 -0.00001 0.00012 -0.00032 -0.00019 0.01228 D26 -0.99699 0.00000 0.00026 -0.00030 -0.00005 -0.99703 D27 1.02709 0.00000 -0.00032 -0.00044 -0.00076 1.02633 D28 -3.12663 -0.00002 -0.00033 -0.00081 -0.00114 -3.12778 D29 -0.00078 0.00000 0.00006 0.00013 0.00019 -0.00059 D30 3.14126 0.00000 -0.00006 0.00007 0.00001 3.14126 D31 3.14047 0.00001 0.00011 0.00027 0.00038 3.14084 D32 -0.00068 0.00000 -0.00002 0.00020 0.00019 -0.00049 D33 0.00105 -0.00001 -0.00016 -0.00038 -0.00055 0.00050 D34 -3.14040 0.00000 -0.00016 -0.00031 -0.00047 -3.14088 D35 -3.14099 0.00000 -0.00004 -0.00032 -0.00036 -3.14135 D36 0.00074 0.00000 -0.00003 -0.00025 -0.00028 0.00046 D37 -0.02042 0.00002 0.00052 0.00158 0.00210 -0.01832 D38 -2.01160 0.00003 0.00035 0.00164 0.00199 -2.00961 D39 1.97264 0.00001 0.00098 0.00134 0.00232 1.97496 D40 -2.14204 0.00001 -0.00027 0.00104 0.00077 -2.14127 D41 2.14997 0.00001 -0.00044 0.00110 0.00066 2.15063 D42 -0.14897 -0.00001 0.00019 0.00080 0.00099 -0.14798 D43 2.10097 0.00001 0.00081 0.00125 0.00206 2.10303 D44 0.10980 0.00002 0.00064 0.00131 0.00195 0.11175 D45 -2.18915 0.00000 0.00127 0.00101 0.00228 -2.18687 D46 0.02244 -0.00003 -0.00096 -0.00231 -0.00327 0.01916 D47 2.01382 -0.00002 -0.00050 -0.00242 -0.00292 2.01090 D48 -1.97043 0.00001 -0.00133 -0.00202 -0.00335 -1.97378 D49 2.14723 -0.00004 -0.00096 -0.00282 -0.00377 2.14345 D50 -2.14458 -0.00003 -0.00050 -0.00292 -0.00342 -2.14800 D51 0.15436 -0.00001 -0.00132 -0.00253 -0.00385 0.15051 D52 -2.09627 -0.00004 -0.00202 -0.00280 -0.00482 -2.10110 D53 -0.10489 -0.00004 -0.00156 -0.00291 -0.00447 -0.10936 D54 2.19404 -0.00001 -0.00239 -0.00251 -0.00490 2.18915 Item Value Threshold Converged? Maximum Force 0.000356 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.009109 0.001800 NO RMS Displacement 0.002315 0.001200 NO Predicted change in Energy=-2.449839D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.661354 1.407407 -0.021025 2 6 0 -0.542843 0.706797 -0.026296 3 6 0 -0.541647 -0.712271 -0.009194 4 6 0 0.663719 -1.410515 0.013924 5 6 0 1.871648 -0.698164 0.020004 6 6 0 1.870480 0.697432 0.002395 7 1 0 0.665783 2.495775 -0.034793 8 1 0 0.669945 -2.498894 0.027017 9 1 0 2.815594 -1.241637 0.038380 10 1 0 2.813518 1.242771 0.006600 11 6 0 -1.887247 -1.353132 -0.019871 12 1 0 -2.004146 -2.043727 -0.880817 13 6 0 -1.889544 1.345004 -0.050085 14 1 0 -2.008665 2.017430 -0.924778 15 1 0 -2.039786 2.011706 0.824644 16 1 0 -2.037075 -2.001825 0.868318 17 16 0 -3.047943 -0.005641 -0.073042 18 8 0 -3.823721 0.007841 1.148074 19 8 0 -3.744075 -0.020860 -1.340670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393188 0.000000 3 C 2.437292 1.419172 0.000000 4 C 2.818140 2.437298 1.393193 0.000000 5 C 2.428977 2.793891 2.413514 1.402346 0.000000 6 C 1.402355 2.413511 2.793878 2.428960 1.395708 7 H 1.088464 2.159002 3.427843 3.906595 3.414434 8 H 3.906606 3.427849 2.159001 1.088475 2.164895 9 H 3.414926 3.883257 3.399053 2.158630 1.089374 10 H 2.158629 3.399045 3.883243 3.414911 2.157435 11 C 3.757120 2.459832 1.490455 2.551836 3.815740 12 H 4.444599 3.229706 2.161343 2.884272 4.200453 13 C 2.551826 1.490462 2.459853 3.757145 4.280890 14 H 2.884077 2.161865 3.231363 4.446752 4.829482 15 H 2.894216 2.160492 3.218658 4.435967 4.825988 16 H 4.437940 3.220202 2.160851 2.893773 4.206814 17 S 3.969672 2.604857 2.604789 3.969594 4.968967 18 O 4.841640 3.554131 3.553848 4.840986 5.848779 19 O 4.815518 3.536234 3.536442 4.816090 5.817777 6 7 8 9 10 6 C 0.000000 7 H 2.164882 0.000000 8 H 3.414438 4.995053 0.000000 9 H 2.157435 4.312226 2.486893 0.000000 10 H 1.089373 2.486865 4.312236 2.484612 0.000000 11 C 4.280867 4.618688 2.802534 4.704524 5.369973 12 H 4.827706 5.333982 2.860437 4.971737 5.899023 13 C 3.815742 2.802536 4.618709 5.369997 4.704514 14 H 4.201168 2.858944 5.336482 5.901074 4.972023 15 H 4.206375 2.879767 5.322063 5.897217 4.981467 16 H 4.827504 5.324421 2.877989 4.981474 5.899001 17 S 4.968993 4.477757 4.477612 5.993428 5.993463 18 O 5.849106 5.267318 5.266262 6.846395 6.846967 19 O 5.817473 5.242673 5.243547 6.813321 6.812777 11 12 13 14 15 11 C 0.000000 12 H 1.109871 0.000000 13 C 2.698306 3.490952 0.000000 14 H 3.492032 4.061398 1.109701 0.000000 15 H 3.472551 4.399592 1.110051 1.749708 0.000000 16 H 1.110014 1.749946 3.473685 4.401183 4.013769 17 S 1.779263 2.428129 1.779510 2.428656 2.427326 18 O 2.639370 3.411185 2.639059 3.410219 2.702315 19 O 2.639558 2.707547 2.640167 2.709104 3.424107 16 17 18 19 16 H 0.000000 17 S 2.427502 0.000000 18 O 2.703539 1.446768 0.000000 19 O 3.423112 1.446275 2.490184 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 -1.903769 1.409063 -0.000773 2 6 0 -0.698909 0.709611 -0.007934 3 6 0 -0.698876 -0.709562 -0.008001 4 6 0 -1.903712 -1.409077 -0.001892 5 6 0 -3.112330 -0.697897 0.004386 6 6 0 -3.112356 0.697810 0.005241 7 1 0 -1.909128 2.497514 0.000022 8 1 0 -1.908994 -2.497539 -0.001826 9 1 0 -4.055868 -1.242369 0.008858 10 1 0 -4.055911 1.242242 0.010813 11 6 0 0.647395 -1.349082 -0.012920 12 1 0 0.779901 -2.029190 0.854091 13 6 0 0.647316 1.349223 -0.015099 14 1 0 0.780818 2.032205 0.849279 15 1 0 0.781697 2.005506 -0.900225 16 1 0 0.782542 -2.008260 -0.895728 17 16 0 1.807389 -0.000044 0.004006 18 8 0 2.561925 -0.000551 -1.230422 19 8 0 2.525347 0.000558 1.259493 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5280811 0.6757551 0.5999187 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 340.9514330425 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3cheleprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000410 -0.000144 -0.000007 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) = -0.101639805341 A.U. after 11 cycles NFock= 10 Conv=0.84D-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 0.000005339 -0.000001319 0.000050873 2 6 -0.000003010 0.000020502 -0.000026524 3 6 0.000016527 -0.000001609 -0.000046351 4 6 -0.000008060 -0.000007130 0.000022602 5 6 0.000004966 -0.000070858 0.000003589 6 6 0.000001062 0.000075482 -0.000001825 7 1 0.000002193 -0.000026178 0.000000321 8 1 0.000004272 0.000031563 0.000002494 9 1 0.000021671 -0.000025745 -0.000006013 10 1 0.000022424 0.000025620 0.000004683 11 6 -0.000060410 -0.000168481 0.000003750 12 1 0.000016246 0.000021739 -0.000047610 13 6 -0.000108882 0.000070205 0.000032355 14 1 0.000029412 -0.000043459 -0.000100195 15 1 0.000002650 0.000035965 0.000012878 16 1 0.000007948 -0.000012742 0.000012883 17 16 -0.000206474 0.000082877 0.000287596 18 8 0.000206496 -0.000019867 -0.000095827 19 8 0.000045629 0.000013436 -0.000109681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000287596 RMS 0.000071067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000191792 RMS 0.000035874 Search for a local minimum. Step number 10 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 5 6 7 8 9 10 DE= -3.10D-06 DEPred=-2.45D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.82D-02 DXNew= 2.4000D+00 5.4611D-02 Trust test= 1.26D+00 RLast= 1.82D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00562 0.01465 0.01535 0.01774 0.01791 Eigenvalues --- 0.01954 0.02006 0.02035 0.02202 0.02413 Eigenvalues --- 0.03454 0.05209 0.05511 0.06383 0.06698 Eigenvalues --- 0.07020 0.08711 0.09351 0.09470 0.09682 Eigenvalues --- 0.10938 0.13480 0.15217 0.16000 0.16000 Eigenvalues --- 0.16180 0.22000 0.22837 0.23973 0.24194 Eigenvalues --- 0.24665 0.26519 0.30010 0.32362 0.34041 Eigenvalues --- 0.34572 0.34809 0.34965 0.35017 0.35752 Eigenvalues --- 0.36011 0.36061 0.36504 0.39813 0.43830 Eigenvalues --- 0.49240 0.50541 0.52282 0.53101 0.59819 Eigenvalues --- 0.69759 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-3.45200215D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.45661 -0.49130 -0.00391 0.03860 Iteration 1 RMS(Cart)= 0.00197724 RMS(Int)= 0.00000208 Iteration 2 RMS(Cart)= 0.00000250 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63274 0.00002 0.00007 -0.00031 -0.00024 2.63250 R2 2.65007 0.00001 0.00042 0.00009 0.00050 2.65057 R3 2.05690 -0.00003 -0.00003 -0.00004 -0.00007 2.05683 R4 2.68185 0.00006 0.00061 -0.00002 0.00059 2.68243 R5 2.81657 0.00005 -0.00029 -0.00001 -0.00029 2.81627 R6 2.63275 0.00002 0.00006 -0.00033 -0.00028 2.63247 R7 2.81655 0.00006 -0.00019 0.00001 -0.00019 2.81636 R8 2.65005 0.00002 0.00042 0.00009 0.00052 2.65057 R9 2.05692 -0.00003 -0.00004 -0.00005 -0.00009 2.05683 R10 2.63751 0.00008 -0.00027 0.00010 -0.00018 2.63733 R11 2.05862 0.00003 0.00000 0.00005 0.00005 2.05867 R12 2.05862 0.00003 0.00001 0.00005 0.00006 2.05867 R13 2.09735 0.00002 0.00005 -0.00002 0.00003 2.09738 R14 2.09762 0.00002 0.00016 0.00003 0.00020 2.09782 R15 3.36232 0.00007 0.00028 -0.00002 0.00026 3.36258 R16 2.09703 0.00005 0.00014 0.00010 0.00024 2.09727 R17 2.09769 0.00003 -0.00014 0.00001 -0.00013 2.09756 R18 3.36279 -0.00002 0.00053 -0.00021 0.00032 3.36311 R19 2.73400 -0.00019 -0.00015 -0.00017 -0.00033 2.73367 R20 2.73306 0.00007 -0.00006 0.00008 0.00001 2.73308 A1 2.08371 0.00004 0.00009 0.00010 0.00018 2.08389 A2 2.10169 -0.00002 0.00023 0.00000 0.00023 2.10192 A3 2.09778 -0.00002 -0.00032 -0.00009 -0.00041 2.09737 A4 2.09679 -0.00002 -0.00012 0.00000 -0.00012 2.09667 A5 2.17209 0.00000 0.00010 -0.00004 0.00007 2.17215 A6 2.01431 0.00002 0.00002 0.00004 0.00005 2.01436 A7 2.09679 -0.00001 -0.00007 0.00002 -0.00004 2.09675 A8 2.01429 0.00002 -0.00006 0.00002 -0.00004 2.01425 A9 2.17210 -0.00001 0.00012 -0.00004 0.00008 2.17218 A10 2.08371 0.00003 0.00006 0.00009 0.00015 2.08386 A11 2.10167 -0.00001 0.00026 0.00001 0.00027 2.10194 A12 2.09780 -0.00002 -0.00032 -0.00010 -0.00042 2.09738 A13 2.10268 -0.00002 0.00002 -0.00010 -0.00008 2.10259 A14 2.08636 0.00000 -0.00026 -0.00010 -0.00036 2.08600 A15 2.09415 0.00002 0.00024 0.00021 0.00044 2.09459 A16 2.10269 -0.00002 0.00002 -0.00011 -0.00009 2.10260 A17 2.08635 0.00000 -0.00026 -0.00010 -0.00036 2.08599 A18 2.09415 0.00002 0.00024 0.00020 0.00044 2.09459 A19 1.94786 0.00001 0.00023 0.00011 0.00034 1.94820 A20 1.94701 0.00002 -0.00005 -0.00012 -0.00017 1.94684 A21 1.83747 -0.00007 0.00014 -0.00010 0.00004 1.83751 A22 1.81610 0.00000 -0.00024 0.00006 -0.00018 1.81592 A23 1.95988 0.00002 0.00013 0.00011 0.00025 1.96013 A24 1.95891 0.00002 -0.00021 -0.00006 -0.00027 1.95864 A25 1.94877 0.00000 -0.00002 -0.00035 -0.00037 1.94840 A26 1.94646 0.00000 0.00035 0.00020 0.00055 1.94701 A27 1.83733 -0.00004 0.00008 -0.00005 0.00002 1.83735 A28 1.81590 0.00002 0.00004 0.00021 0.00025 1.81616 A29 1.96045 0.00001 -0.00047 -0.00016 -0.00063 1.95982 A30 1.95834 0.00002 0.00003 0.00015 0.00017 1.95852 A31 1.72113 0.00008 -0.00014 0.00014 -0.00001 1.72112 A32 1.90883 -0.00004 0.00011 -0.00019 -0.00009 1.90874 A33 1.90945 -0.00005 -0.00001 -0.00011 -0.00012 1.90933 A34 1.90826 -0.00002 0.00004 0.00002 0.00006 1.90832 A35 1.90988 -0.00006 0.00008 -0.00040 -0.00032 1.90956 A36 2.07348 0.00010 -0.00008 0.00048 0.00040 2.07388 D1 -0.00090 0.00000 0.00036 0.00020 0.00057 -0.00034 D2 3.14132 0.00000 0.00048 0.00040 0.00088 -3.14099 D3 3.14083 0.00000 0.00030 0.00014 0.00044 3.14127 D4 -0.00013 0.00000 0.00041 0.00034 0.00075 0.00062 D5 0.00025 0.00000 0.00000 0.00004 0.00004 0.00029 D6 -3.14156 0.00000 -0.00003 0.00004 0.00001 -3.14154 D7 -3.14149 0.00000 0.00007 0.00009 0.00017 -3.14132 D8 -0.00011 0.00000 0.00004 0.00010 0.00014 0.00003 D9 0.00082 -0.00001 -0.00051 -0.00029 -0.00080 0.00002 D10 -3.13931 -0.00001 -0.00085 -0.00056 -0.00140 -3.14071 D11 -3.14135 0.00000 -0.00062 -0.00047 -0.00109 3.14075 D12 0.00171 -0.00001 -0.00095 -0.00073 -0.00169 0.00002 D13 0.99435 0.00004 0.00193 0.00198 0.00391 0.99827 D14 -1.02899 0.00002 0.00167 0.00181 0.00348 -1.02551 D15 3.12621 0.00003 0.00140 0.00155 0.00294 3.12916 D16 -2.14664 0.00004 0.00204 0.00217 0.00421 -2.14243 D17 2.11320 0.00002 0.00179 0.00199 0.00378 2.11698 D18 -0.01478 0.00002 0.00151 0.00174 0.00324 -0.01153 D19 -0.00007 0.00000 0.00029 0.00013 0.00042 0.00035 D20 -3.14150 0.00000 0.00020 0.00009 0.00029 -3.14121 D21 3.13992 0.00001 0.00065 0.00042 0.00108 3.14100 D22 -0.00151 0.00000 0.00057 0.00038 0.00095 -0.00056 D23 2.14302 -0.00002 0.00027 -0.00053 -0.00026 2.14276 D24 -2.11680 0.00000 0.00008 -0.00046 -0.00038 -2.11718 D25 0.01228 -0.00001 -0.00012 -0.00066 -0.00078 0.01150 D26 -0.99703 -0.00003 -0.00008 -0.00081 -0.00089 -0.99793 D27 1.02633 -0.00001 -0.00027 -0.00074 -0.00101 1.02532 D28 -3.12778 -0.00002 -0.00047 -0.00094 -0.00141 -3.12919 D29 -0.00059 0.00000 0.00008 0.00011 0.00019 -0.00040 D30 3.14126 0.00000 0.00001 0.00010 0.00011 3.14137 D31 3.14084 0.00000 0.00016 0.00015 0.00032 3.14116 D32 -0.00049 0.00000 0.00009 0.00014 0.00024 -0.00026 D33 0.00050 0.00000 -0.00023 -0.00019 -0.00042 0.00008 D34 -3.14088 0.00000 -0.00020 -0.00020 -0.00040 -3.14127 D35 -3.14135 0.00000 -0.00016 -0.00018 -0.00034 3.14149 D36 0.00046 0.00000 -0.00013 -0.00019 -0.00032 0.00014 D37 -0.01832 0.00002 0.00089 0.00148 0.00237 -0.01595 D38 -2.00961 0.00003 0.00088 0.00146 0.00234 -2.00727 D39 1.97496 -0.00003 0.00091 0.00107 0.00197 1.97693 D40 -2.14127 0.00004 0.00044 0.00135 0.00179 -2.13948 D41 2.15063 0.00005 0.00043 0.00133 0.00176 2.15239 D42 -0.14798 -0.00001 0.00045 0.00094 0.00139 -0.14659 D43 2.10303 0.00001 0.00080 0.00124 0.00204 2.10507 D44 0.11175 0.00001 0.00079 0.00122 0.00201 0.11375 D45 -2.18687 -0.00004 0.00081 0.00082 0.00164 -2.18523 D46 0.01916 -0.00003 -0.00136 -0.00184 -0.00320 0.01596 D47 2.01090 -0.00005 -0.00129 -0.00199 -0.00328 2.00761 D48 -1.97378 0.00001 -0.00131 -0.00165 -0.00296 -1.97674 D49 2.14345 -0.00005 -0.00160 -0.00240 -0.00400 2.13945 D50 -2.14800 -0.00007 -0.00154 -0.00254 -0.00408 -2.15208 D51 0.15051 -0.00001 -0.00155 -0.00221 -0.00376 0.14675 D52 -2.10110 -0.00001 -0.00185 -0.00214 -0.00398 -2.10508 D53 -0.10936 -0.00003 -0.00178 -0.00228 -0.00407 -0.11343 D54 2.18915 0.00003 -0.00179 -0.00195 -0.00374 2.18540 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.007845 0.001800 NO RMS Displacement 0.001977 0.001200 NO Predicted change in Energy=-9.159887D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.661193 1.407414 -0.019688 2 6 0 -0.542942 0.706966 -0.026550 3 6 0 -0.541705 -0.712421 -0.010106 4 6 0 0.663579 -1.410512 0.012982 5 6 0 1.871790 -0.698110 0.020205 6 6 0 1.870606 0.697409 0.003978 7 1 0 0.665967 2.495753 -0.032527 8 1 0 0.670179 -2.498849 0.025299 9 1 0 2.815519 -1.242019 0.038459 10 1 0 2.813412 1.243197 0.009430 11 6 0 -1.887226 -1.353217 -0.020604 12 1 0 -2.004887 -2.043297 -0.881879 13 6 0 -1.889464 1.345130 -0.051833 14 1 0 -2.008579 2.014628 -0.928930 15 1 0 -2.039956 2.014512 0.820715 16 1 0 -2.036439 -2.002646 0.867281 17 16 0 -3.048092 -0.005598 -0.071402 18 8 0 -3.820702 0.008250 1.151512 19 8 0 -3.746904 -0.021092 -1.337559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393059 0.000000 3 C 2.437367 1.419482 0.000000 4 C 2.818116 2.437410 1.393045 0.000000 5 C 2.429067 2.794163 2.413728 1.402619 0.000000 6 C 1.402621 2.413759 2.794112 2.429058 1.395614 7 H 1.088426 2.158994 3.428025 3.906531 3.414316 8 H 3.906533 3.428060 2.158991 1.088427 2.164846 9 H 3.415260 3.883558 3.399086 2.158676 1.089402 10 H 2.158672 3.399110 3.883508 3.415255 2.157647 11 C 3.757064 2.459978 1.490355 2.551670 3.815892 12 H 4.445083 3.229987 2.161509 2.884771 4.201417 13 C 2.551619 1.490307 2.460022 3.757099 4.281010 14 H 2.884980 2.161565 3.229978 4.445134 4.828775 15 H 2.893277 2.160692 3.220432 4.437603 4.827099 16 H 4.437617 3.220476 2.160721 2.893190 4.206376 17 S 3.969644 2.604906 2.604867 3.969560 4.969225 18 O 4.839086 3.552428 3.552540 4.839206 5.846645 19 O 4.817544 3.537540 3.537424 4.817345 5.819931 6 7 8 9 10 6 C 0.000000 7 H 2.164839 0.000000 8 H 3.414315 4.994939 0.000000 9 H 2.157645 4.312372 2.486419 0.000000 10 H 1.089403 2.486399 4.312379 2.485387 0.000000 11 C 4.281002 4.618822 2.802659 4.704431 5.370128 12 H 4.828628 5.334589 2.861201 4.972462 5.900125 13 C 3.815859 2.802594 4.618863 5.370136 4.704380 14 H 4.201602 2.861506 5.334583 5.900298 4.972648 15 H 4.206461 2.877783 5.324279 5.898521 4.980793 16 H 4.827068 5.324307 2.877660 4.980662 5.898514 17 S 4.969254 4.478002 4.477855 5.993558 5.993601 18 O 5.846602 5.264961 5.265160 6.844084 6.844042 19 O 5.819999 5.245098 5.244739 6.815386 6.815465 11 12 13 14 15 11 C 0.000000 12 H 1.109887 0.000000 13 C 2.698529 3.490521 0.000000 14 H 3.490296 4.058200 1.109827 0.000000 15 H 3.474585 4.400667 1.109982 1.749926 0.000000 16 H 1.110118 1.749917 3.474763 4.400641 4.017429 17 S 1.779401 2.428450 1.779682 2.428427 2.427561 18 O 2.639276 3.411849 2.639122 3.411390 2.702881 19 O 2.639570 2.707690 2.640026 2.707934 3.422791 16 17 18 19 16 H 0.000000 17 S 2.427503 0.000000 18 O 2.703347 1.446595 0.000000 19 O 3.422509 1.446282 2.490338 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 -1.903623 1.409050 -0.001007 2 6 0 -0.698803 0.709772 -0.006728 3 6 0 -0.698810 -0.709710 -0.006848 4 6 0 -1.903569 -1.409066 -0.001270 5 6 0 -3.112484 -0.697843 0.004022 6 6 0 -3.112507 0.697771 0.004199 7 1 0 -1.909335 2.497461 -0.000588 8 1 0 -1.909220 -2.497479 -0.000974 9 1 0 -4.055808 -1.242745 0.008182 10 1 0 -4.055850 1.242642 0.008630 11 6 0 0.647376 -1.349176 -0.012039 12 1 0 0.780495 -2.029203 0.854962 13 6 0 0.647275 1.349353 -0.011842 14 1 0 0.780673 2.028997 0.855339 15 1 0 0.782097 2.008786 -0.894470 16 1 0 0.782059 -2.008643 -0.894834 17 16 0 1.807505 -0.000055 0.003389 18 8 0 2.559054 0.000399 -1.232658 19 8 0 2.527904 -0.000380 1.257485 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5278498 0.6757577 0.5999150 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 340.9484336023 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3cheleprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000206 -0.000137 0.000001 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101641266934 A.U. after 11 cycles NFock= 10 Conv=0.99D-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 0.000137617 -0.000074302 0.000034302 2 6 0.000094811 -0.000157134 -0.000029666 3 6 0.000048906 0.000170222 -0.000033822 4 6 0.000139885 0.000071197 0.000031322 5 6 -0.000115457 -0.000085468 0.000000566 6 6 -0.000117569 0.000087253 -0.000002912 7 1 -0.000016808 -0.000007980 -0.000001158 8 1 -0.000015970 0.000009532 0.000002472 9 1 0.000012085 0.000013204 -0.000003287 10 1 0.000012073 -0.000013937 0.000002954 11 6 -0.000149115 -0.000189120 0.000050411 12 1 0.000019863 0.000059215 -0.000043613 13 6 -0.000236867 0.000050446 -0.000018858 14 1 0.000037236 -0.000035181 -0.000050912 15 1 0.000013534 0.000031036 0.000019724 16 1 0.000015720 0.000004755 -0.000019150 17 16 -0.000003699 0.000074334 0.000158791 18 8 0.000107011 -0.000018369 -0.000008450 19 8 0.000016745 0.000010300 -0.000088715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236867 RMS 0.000077843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000128244 RMS 0.000034127 Search for a local minimum. Step number 11 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 5 6 7 8 9 10 11 DE= -1.46D-06 DEPred=-9.16D-07 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 1.60D-02 DXNew= 2.4000D+00 4.8030D-02 Trust test= 1.60D+00 RLast= 1.60D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00282 0.01480 0.01532 0.01774 0.01831 Eigenvalues --- 0.01953 0.01987 0.02034 0.02222 0.02409 Eigenvalues --- 0.03482 0.05007 0.05494 0.06352 0.06686 Eigenvalues --- 0.06905 0.08700 0.08871 0.09536 0.09561 Eigenvalues --- 0.10936 0.13464 0.15816 0.16000 0.16000 Eigenvalues --- 0.16204 0.22000 0.22029 0.23556 0.24099 Eigenvalues --- 0.24658 0.26554 0.29877 0.33715 0.34053 Eigenvalues --- 0.34702 0.34809 0.34965 0.35018 0.35888 Eigenvalues --- 0.36017 0.36061 0.36344 0.40204 0.44076 Eigenvalues --- 0.49600 0.52230 0.52979 0.53142 0.58545 Eigenvalues --- 0.80360 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.93327284D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.47866 -1.67734 0.04785 0.16631 -0.01548 Iteration 1 RMS(Cart)= 0.00309459 RMS(Int)= 0.00000507 Iteration 2 RMS(Cart)= 0.00000620 RMS(Int)= 0.00000109 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63250 0.00001 -0.00022 0.00009 -0.00013 2.63238 R2 2.65057 -0.00013 0.00033 -0.00016 0.00017 2.65074 R3 2.05683 -0.00001 -0.00012 0.00007 -0.00004 2.05678 R4 2.68243 -0.00009 0.00029 -0.00006 0.00023 2.68266 R5 2.81627 0.00012 -0.00010 0.00014 0.00005 2.81632 R6 2.63247 0.00001 -0.00026 0.00013 -0.00012 2.63235 R7 2.81636 0.00011 0.00000 0.00009 0.00009 2.81645 R8 2.65057 -0.00013 0.00035 -0.00016 0.00019 2.65076 R9 2.05683 -0.00001 -0.00014 0.00008 -0.00006 2.05677 R10 2.63733 0.00000 -0.00023 0.00005 -0.00018 2.63715 R11 2.05867 0.00000 0.00009 -0.00006 0.00003 2.05870 R12 2.05867 0.00000 0.00009 -0.00006 0.00003 2.05871 R13 2.09738 -0.00001 0.00006 -0.00012 -0.00006 2.09732 R14 2.09782 -0.00002 0.00018 -0.00010 0.00007 2.09789 R15 3.36258 0.00001 0.00032 0.00005 0.00037 3.36295 R16 2.09727 0.00002 0.00029 -0.00003 0.00026 2.09753 R17 2.09756 0.00003 0.00000 -0.00007 -0.00007 2.09749 R18 3.36311 -0.00007 0.00006 0.00007 0.00013 3.36325 R19 2.73367 -0.00006 -0.00051 0.00013 -0.00038 2.73329 R20 2.73308 0.00007 0.00013 0.00000 0.00013 2.73321 A1 2.08389 0.00001 0.00030 -0.00010 0.00020 2.08409 A2 2.10192 -0.00002 0.00009 -0.00003 0.00005 2.10198 A3 2.09737 0.00001 -0.00039 0.00013 -0.00025 2.09712 A4 2.09667 -0.00001 -0.00017 0.00005 -0.00012 2.09655 A5 2.17215 0.00000 0.00003 -0.00006 -0.00003 2.17212 A6 2.01436 0.00001 0.00014 0.00001 0.00014 2.01451 A7 2.09675 -0.00002 -0.00010 0.00001 -0.00009 2.09666 A8 2.01425 0.00002 0.00007 0.00007 0.00014 2.01439 A9 2.17218 -0.00001 0.00003 -0.00008 -0.00004 2.17214 A10 2.08386 0.00001 0.00027 -0.00009 0.00018 2.08404 A11 2.10194 -0.00002 0.00013 -0.00004 0.00009 2.10203 A12 2.09738 0.00001 -0.00040 0.00013 -0.00027 2.09711 A13 2.10259 0.00000 -0.00014 0.00006 -0.00008 2.10251 A14 2.08600 0.00002 -0.00023 0.00005 -0.00018 2.08582 A15 2.09459 -0.00002 0.00038 -0.00012 0.00026 2.09485 A16 2.10260 0.00000 -0.00015 0.00007 -0.00009 2.10252 A17 2.08599 0.00002 -0.00022 0.00005 -0.00017 2.08582 A18 2.09459 -0.00002 0.00038 -0.00012 0.00026 2.09485 A19 1.94820 0.00001 0.00028 -0.00008 0.00020 1.94840 A20 1.94684 0.00001 -0.00027 0.00002 -0.00024 1.94660 A21 1.83751 -0.00006 -0.00022 -0.00006 -0.00028 1.83723 A22 1.81592 0.00001 0.00009 0.00025 0.00033 1.81625 A23 1.96013 0.00001 0.00029 -0.00012 0.00017 1.96030 A24 1.95864 0.00002 -0.00017 -0.00002 -0.00018 1.95846 A25 1.94840 0.00000 -0.00061 -0.00017 -0.00078 1.94762 A26 1.94701 0.00000 0.00044 0.00003 0.00048 1.94748 A27 1.83735 -0.00004 -0.00014 -0.00005 -0.00020 1.83715 A28 1.81616 0.00001 0.00052 0.00011 0.00064 1.81679 A29 1.95982 0.00002 -0.00040 -0.00014 -0.00054 1.95928 A30 1.95852 0.00002 0.00018 0.00022 0.00040 1.95892 A31 1.72112 0.00007 0.00023 0.00006 0.00028 1.72141 A32 1.90874 -0.00004 -0.00038 -0.00001 -0.00039 1.90836 A33 1.90933 -0.00003 -0.00031 0.00001 -0.00029 1.90903 A34 1.90832 -0.00001 0.00000 0.00014 0.00014 1.90846 A35 1.90956 -0.00005 -0.00069 -0.00001 -0.00070 1.90886 A36 2.07388 0.00007 0.00101 -0.00016 0.00085 2.07473 D1 -0.00034 0.00000 0.00053 0.00006 0.00058 0.00024 D2 -3.14099 0.00000 0.00095 -0.00004 0.00091 -3.14008 D3 3.14127 0.00000 0.00040 0.00005 0.00045 -3.14146 D4 0.00062 0.00000 0.00083 -0.00005 0.00078 0.00140 D5 0.00029 0.00000 0.00008 -0.00002 0.00006 0.00035 D6 -3.14154 0.00000 0.00006 0.00002 0.00008 -3.14147 D7 -3.14132 0.00000 0.00021 -0.00001 0.00020 -3.14113 D8 0.00003 0.00000 0.00018 0.00002 0.00021 0.00024 D9 0.00002 0.00000 -0.00077 -0.00005 -0.00082 -0.00080 D10 -3.14071 0.00000 -0.00135 -0.00020 -0.00154 3.14093 D11 3.14075 0.00000 -0.00116 0.00004 -0.00112 3.13964 D12 0.00002 0.00000 -0.00174 -0.00011 -0.00184 -0.00182 D13 0.99827 0.00002 0.00420 0.00150 0.00570 1.00396 D14 -1.02551 0.00002 0.00365 0.00144 0.00510 -1.02042 D15 3.12916 0.00002 0.00327 0.00119 0.00446 3.13362 D16 -2.14243 0.00002 0.00461 0.00140 0.00601 -2.13642 D17 2.11698 0.00001 0.00406 0.00135 0.00541 2.12239 D18 -0.01153 0.00001 0.00368 0.00110 0.00478 -0.00676 D19 0.00035 0.00000 0.00039 0.00000 0.00039 0.00074 D20 -3.14121 0.00000 0.00026 -0.00005 0.00021 -3.14100 D21 3.14100 0.00000 0.00102 0.00016 0.00119 -3.14100 D22 -0.00056 0.00000 0.00089 0.00012 0.00101 0.00045 D23 2.14276 -0.00004 -0.00077 -0.00117 -0.00194 2.14082 D24 -2.11718 -0.00001 -0.00065 -0.00090 -0.00155 -2.11873 D25 0.01150 -0.00001 -0.00115 -0.00094 -0.00209 0.00941 D26 -0.99793 -0.00004 -0.00138 -0.00133 -0.00270 -1.00063 D27 1.02532 -0.00001 -0.00126 -0.00105 -0.00231 1.02300 D28 -3.12919 -0.00002 -0.00176 -0.00109 -0.00285 -3.13204 D29 -0.00040 0.00000 0.00022 0.00004 0.00026 -0.00014 D30 3.14137 0.00000 0.00018 -0.00002 0.00017 3.14154 D31 3.14116 0.00000 0.00035 0.00009 0.00044 -3.14159 D32 -0.00026 0.00000 0.00031 0.00003 0.00035 0.00009 D33 0.00008 0.00000 -0.00046 -0.00003 -0.00049 -0.00041 D34 -3.14127 0.00000 -0.00044 -0.00007 -0.00050 3.14141 D35 3.14149 0.00000 -0.00042 0.00002 -0.00040 3.14109 D36 0.00014 0.00000 -0.00040 -0.00001 -0.00041 -0.00027 D37 -0.01595 0.00002 0.00292 0.00138 0.00430 -0.01165 D38 -2.00727 0.00001 0.00294 0.00120 0.00414 -2.00313 D39 1.97693 -0.00002 0.00215 0.00141 0.00356 1.98049 D40 -2.13948 0.00004 0.00255 0.00159 0.00414 -2.13534 D41 2.15239 0.00004 0.00257 0.00140 0.00398 2.15637 D42 -0.14659 0.00001 0.00178 0.00161 0.00339 -0.14320 D43 2.10507 0.00001 0.00235 0.00137 0.00372 2.10879 D44 0.11375 0.00000 0.00238 0.00118 0.00356 0.11732 D45 -2.18523 -0.00003 0.00159 0.00139 0.00298 -2.18225 D46 0.01596 -0.00002 -0.00377 -0.00144 -0.00521 0.01075 D47 2.00761 -0.00003 -0.00409 -0.00137 -0.00546 2.00215 D48 -1.97674 0.00000 -0.00330 -0.00148 -0.00478 -1.98152 D49 2.13945 -0.00004 -0.00484 -0.00176 -0.00661 2.13285 D50 -2.15208 -0.00005 -0.00516 -0.00170 -0.00686 -2.15894 D51 0.14675 -0.00002 -0.00438 -0.00181 -0.00618 0.14057 D52 -2.10508 0.00000 -0.00432 -0.00157 -0.00589 -2.11097 D53 -0.11343 -0.00002 -0.00464 -0.00150 -0.00614 -0.11957 D54 2.18540 0.00002 -0.00385 -0.00161 -0.00546 2.17994 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.011738 0.001800 NO RMS Displacement 0.003095 0.001200 NO Predicted change in Energy=-8.456808D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.661030 1.407333 -0.018153 2 6 0 -0.543093 0.707021 -0.027144 3 6 0 -0.541834 -0.712492 -0.011416 4 6 0 0.663463 -1.410420 0.012108 5 6 0 1.871792 -0.698038 0.020963 6 6 0 1.870579 0.697403 0.006224 7 1 0 0.665965 2.495660 -0.030006 8 1 0 0.670286 -2.498732 0.023684 9 1 0 2.815395 -1.242193 0.039405 10 1 0 2.813233 1.243468 0.013406 11 6 0 -1.887299 -1.353512 -0.022138 12 1 0 -2.005830 -2.041697 -0.884769 13 6 0 -1.889522 1.345354 -0.054491 14 1 0 -2.008403 2.010441 -0.935141 15 1 0 -2.039884 2.018674 0.814995 16 1 0 -2.035507 -2.004616 0.864738 17 16 0 -3.048190 -0.005501 -0.068596 18 8 0 -3.815384 0.008448 1.157483 19 8 0 -3.751447 -0.021105 -1.332367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392993 0.000000 3 C 2.437332 1.419602 0.000000 4 C 2.817917 2.437391 1.392981 0.000000 5 C 2.429005 2.794312 2.413886 1.402722 0.000000 6 C 1.402713 2.413922 2.794253 2.429009 1.395519 7 H 1.088402 2.158948 3.428026 3.906308 3.414136 8 H 3.906300 3.428079 2.158962 1.088394 2.164746 9 H 3.415346 3.883724 3.399139 2.158671 1.089418 10 H 2.158664 3.399169 3.883667 3.415353 2.157733 11 C 3.757161 2.460226 1.490402 2.551626 3.816054 12 H 4.445107 3.229640 2.161670 2.885831 4.202586 13 C 2.551564 1.490331 2.460255 3.757188 4.281195 14 H 2.886257 2.161133 3.227765 4.442797 4.827620 15 H 2.891852 2.161022 3.222791 4.439752 4.828273 16 H 4.437590 3.221138 2.160622 2.892141 4.205483 17 S 3.969504 2.604788 2.604790 3.969468 4.969292 18 O 4.835006 3.549540 3.549960 4.835819 5.842498 19 O 4.820534 3.539394 3.539004 4.819672 5.823278 6 7 8 9 10 6 C 0.000000 7 H 2.164749 0.000000 8 H 3.414131 4.994682 0.000000 9 H 2.157733 4.312356 2.486088 0.000000 10 H 1.089420 2.486088 4.312353 2.485797 0.000000 11 C 4.281203 4.619019 2.802653 4.704414 5.370342 12 H 4.829398 5.334484 2.862825 4.973683 5.901051 13 C 3.816004 2.802555 4.619061 5.370332 4.704349 14 H 4.201993 2.864778 5.331732 5.899017 4.973547 15 H 4.206137 2.874571 5.327114 5.899875 4.979582 16 H 4.826537 5.324565 2.876253 4.979328 5.897889 17 S 4.969302 4.477973 4.477921 5.993555 5.993575 18 O 5.842109 5.261069 5.262384 6.839695 6.839061 19 O 5.823681 5.248216 5.246831 6.818814 6.819478 11 12 13 14 15 11 C 0.000000 12 H 1.109856 0.000000 13 C 2.699061 3.489270 0.000000 14 H 3.487753 4.052453 1.109963 0.000000 15 H 3.477889 4.401928 1.109944 1.750439 0.000000 16 H 1.110157 1.750151 3.476865 4.400112 4.023600 17 S 1.779596 2.428734 1.779753 2.428185 2.427900 18 O 2.638931 3.412972 2.639156 3.413537 2.703832 19 O 2.639519 2.707456 2.639497 2.706136 3.420718 16 17 18 19 16 H 0.000000 17 S 2.427571 0.000000 18 O 2.702978 1.446393 0.000000 19 O 3.421409 1.446351 2.490847 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 -1.903451 1.408949 -0.001247 2 6 0 -0.698609 0.709825 -0.004797 3 6 0 -0.698637 -0.709776 -0.004837 4 6 0 -1.903422 -1.408968 -0.000367 5 6 0 -3.112480 -0.697777 0.003257 6 6 0 -3.112490 0.697742 0.002574 7 1 0 -1.909333 2.497335 -0.001323 8 1 0 -1.909291 -2.497347 0.000183 9 1 0 -4.055685 -1.242922 0.006705 10 1 0 -4.055707 1.242875 0.005234 11 6 0 0.647494 -1.349469 -0.009690 12 1 0 0.781244 -2.027977 0.858365 13 6 0 0.647415 1.349590 -0.007163 14 1 0 0.780392 2.024472 0.863969 15 1 0 0.782420 2.013391 -0.886434 16 1 0 0.781449 -2.010205 -0.891696 17 16 0 1.807580 -0.000020 0.002344 18 8 0 2.554027 0.001046 -1.236555 19 8 0 2.532012 -0.001046 1.254194 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5274459 0.6758211 0.5999704 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 340.9502073599 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3cheleprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000159 -0.000231 0.000001 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101642896879 A.U. after 12 cycles NFock= 11 Conv=0.59D-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 0.000181522 -0.000066766 0.000014598 2 6 0.000100510 -0.000218508 -0.000034609 3 6 0.000032269 0.000207431 -0.000016273 4 6 0.000190724 0.000078167 0.000039677 5 6 -0.000155774 -0.000128754 -0.000001472 6 6 -0.000151994 0.000125506 -0.000003360 7 1 -0.000027552 0.000009717 -0.000001553 8 1 -0.000029650 -0.000011636 -0.000000065 9 1 0.000009319 0.000032434 0.000001453 10 1 0.000008951 -0.000032967 -0.000001119 11 6 -0.000129947 -0.000075753 0.000087268 12 1 0.000016294 0.000070634 -0.000032977 13 6 -0.000206273 -0.000013015 -0.000036785 14 1 0.000019456 -0.000015524 0.000016826 15 1 0.000017810 0.000013844 -0.000005390 16 1 0.000011940 0.000001350 -0.000051315 17 16 0.000175475 0.000022928 -0.000035076 18 8 -0.000034870 0.000000727 0.000068008 19 8 -0.000028212 0.000000185 -0.000007836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000218508 RMS 0.000083042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000163699 RMS 0.000034986 Search for a local minimum. Step number 12 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 5 6 7 8 9 10 11 12 DE= -1.63D-06 DEPred=-8.46D-07 R= 1.93D+00 TightC=F SS= 1.41D+00 RLast= 2.56D-02 DXNew= 2.4000D+00 7.6803D-02 Trust test= 1.93D+00 RLast= 2.56D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00170 0.01484 0.01531 0.01774 0.01848 Eigenvalues --- 0.01952 0.01960 0.02035 0.02240 0.02406 Eigenvalues --- 0.03456 0.04876 0.05491 0.06212 0.06466 Eigenvalues --- 0.06892 0.08521 0.09045 0.09530 0.09663 Eigenvalues --- 0.10938 0.13458 0.15810 0.16000 0.16002 Eigenvalues --- 0.16235 0.21611 0.22001 0.23298 0.24088 Eigenvalues --- 0.24658 0.26044 0.29732 0.34044 0.34229 Eigenvalues --- 0.34692 0.34809 0.34965 0.35083 0.35855 Eigenvalues --- 0.36005 0.36035 0.37427 0.40210 0.44079 Eigenvalues --- 0.48152 0.52264 0.52773 0.53102 0.61085 Eigenvalues --- 0.80724 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.29342462D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.13045 -4.31404 2.21684 0.21654 -0.24979 Iteration 1 RMS(Cart)= 0.00348803 RMS(Int)= 0.00000611 Iteration 2 RMS(Cart)= 0.00000778 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63238 0.00002 0.00001 0.00022 0.00023 2.63260 R2 2.65074 -0.00016 -0.00034 0.00003 -0.00032 2.65043 R3 2.05678 0.00001 0.00010 -0.00006 0.00004 2.05683 R4 2.68266 -0.00016 -0.00028 -0.00019 -0.00047 2.68219 R5 2.81632 0.00011 0.00039 -0.00004 0.00035 2.81667 R6 2.63235 0.00002 0.00008 0.00014 0.00021 2.63257 R7 2.81645 0.00007 0.00029 -0.00005 0.00024 2.81669 R8 2.65076 -0.00016 -0.00034 0.00001 -0.00032 2.65044 R9 2.05677 0.00001 0.00011 -0.00007 0.00004 2.05681 R10 2.63715 0.00002 0.00012 0.00015 0.00027 2.63741 R11 2.05870 -0.00001 -0.00007 0.00007 0.00001 2.05871 R12 2.05871 -0.00001 -0.00007 0.00008 0.00001 2.05871 R13 2.09732 -0.00002 -0.00025 0.00010 -0.00015 2.09717 R14 2.09789 -0.00004 -0.00019 0.00001 -0.00018 2.09771 R15 3.36295 -0.00005 0.00014 -0.00011 0.00004 3.36299 R16 2.09753 -0.00002 0.00004 0.00002 0.00006 2.09758 R17 2.09749 0.00000 -0.00008 -0.00007 -0.00015 2.09734 R18 3.36325 -0.00009 -0.00010 -0.00022 -0.00033 3.36292 R19 2.73329 0.00008 0.00004 -0.00006 -0.00002 2.73327 R20 2.73321 0.00002 0.00011 0.00000 0.00011 2.73332 A1 2.08409 -0.00002 -0.00007 0.00002 -0.00005 2.08404 A2 2.10198 -0.00002 -0.00014 -0.00005 -0.00019 2.10179 A3 2.09712 0.00004 0.00021 0.00003 0.00024 2.09736 A4 2.09655 0.00001 0.00007 0.00000 0.00007 2.09662 A5 2.17212 -0.00001 -0.00016 0.00005 -0.00011 2.17201 A6 2.01451 -0.00001 0.00009 -0.00004 0.00004 2.01455 A7 2.09666 0.00000 -0.00001 0.00001 0.00000 2.09666 A8 2.01439 0.00001 0.00022 -0.00007 0.00014 2.01454 A9 2.17214 -0.00001 -0.00021 0.00007 -0.00014 2.17199 A10 2.08404 -0.00001 -0.00006 0.00004 -0.00001 2.08403 A11 2.10203 -0.00002 -0.00014 -0.00009 -0.00022 2.10181 A12 2.09711 0.00004 0.00019 0.00004 0.00024 2.09735 A13 2.10251 0.00001 0.00003 -0.00003 0.00000 2.10251 A14 2.08582 0.00003 0.00010 0.00012 0.00022 2.08604 A15 2.09485 -0.00004 -0.00013 -0.00009 -0.00022 2.09463 A16 2.10252 0.00001 0.00003 -0.00004 -0.00001 2.10251 A17 2.08582 0.00003 0.00011 0.00013 0.00023 2.08605 A18 2.09485 -0.00004 -0.00014 -0.00008 -0.00022 2.09463 A19 1.94840 -0.00001 -0.00011 -0.00018 -0.00028 1.94812 A20 1.94660 0.00000 -0.00009 0.00001 -0.00008 1.94652 A21 1.83723 -0.00001 -0.00034 0.00012 -0.00022 1.83701 A22 1.81625 0.00001 0.00071 -0.00008 0.00062 1.81687 A23 1.96030 -0.00001 -0.00014 -0.00001 -0.00016 1.96015 A24 1.95846 0.00001 -0.00003 0.00014 0.00011 1.95857 A25 1.94762 0.00000 -0.00075 0.00008 -0.00067 1.94694 A26 1.94748 -0.00001 0.00017 -0.00009 0.00009 1.94757 A27 1.83715 -0.00001 -0.00025 0.00013 -0.00012 1.83703 A28 1.81679 0.00000 0.00055 -0.00019 0.00037 1.81716 A29 1.95928 0.00001 -0.00031 0.00005 -0.00026 1.95902 A30 1.95892 0.00002 0.00058 0.00000 0.00058 1.95950 A31 1.72141 0.00001 0.00035 -0.00012 0.00022 1.72163 A32 1.90836 0.00000 -0.00032 0.00014 -0.00018 1.90818 A33 1.90903 0.00000 -0.00015 0.00005 -0.00011 1.90892 A34 1.90846 0.00001 0.00028 -0.00002 0.00027 1.90872 A35 1.90886 -0.00001 -0.00050 0.00000 -0.00050 1.90836 A36 2.07473 0.00000 0.00034 -0.00005 0.00028 2.07501 D1 0.00024 0.00000 0.00026 0.00001 0.00028 0.00052 D2 -3.14008 -0.00001 0.00027 -0.00017 0.00010 -3.13998 D3 -3.14146 0.00000 0.00021 -0.00001 0.00019 -3.14127 D4 0.00140 0.00000 0.00021 -0.00020 0.00001 0.00141 D5 0.00035 0.00000 0.00001 -0.00009 -0.00008 0.00028 D6 -3.14147 0.00000 0.00009 -0.00010 -0.00001 -3.14147 D7 -3.14113 0.00000 0.00007 -0.00006 0.00001 -3.14112 D8 0.00024 0.00000 0.00015 -0.00007 0.00008 0.00032 D9 -0.00080 0.00000 -0.00032 0.00008 -0.00024 -0.00104 D10 3.14093 0.00000 -0.00083 0.00010 -0.00073 3.14020 D11 3.13964 0.00001 -0.00032 0.00025 -0.00008 3.13956 D12 -0.00182 0.00001 -0.00084 0.00027 -0.00057 -0.00239 D13 1.00396 0.00000 0.00487 0.00052 0.00538 1.00935 D14 -1.02042 0.00002 0.00454 0.00075 0.00530 -1.01512 D15 3.13362 0.00001 0.00390 0.00071 0.00461 3.13823 D16 -2.13642 -0.00001 0.00487 0.00034 0.00521 -2.13120 D17 2.12239 0.00001 0.00455 0.00058 0.00512 2.12752 D18 -0.00676 0.00000 0.00390 0.00054 0.00444 -0.00232 D19 0.00074 0.00000 0.00010 -0.00010 0.00000 0.00074 D20 -3.14100 0.00000 -0.00004 0.00003 -0.00001 -3.14101 D21 -3.14100 0.00000 0.00066 -0.00012 0.00054 -3.14047 D22 0.00045 0.00000 0.00052 0.00001 0.00052 0.00097 D23 2.14082 -0.00003 -0.00314 -0.00097 -0.00411 2.13671 D24 -2.11873 -0.00002 -0.00238 -0.00118 -0.00356 -2.12229 D25 0.00941 -0.00001 -0.00268 -0.00093 -0.00361 0.00580 D26 -1.00063 -0.00004 -0.00367 -0.00095 -0.00462 -1.00525 D27 1.02300 -0.00002 -0.00292 -0.00116 -0.00407 1.01893 D28 -3.13204 -0.00001 -0.00322 -0.00091 -0.00413 -3.13616 D29 -0.00014 0.00000 0.00018 0.00002 0.00020 0.00006 D30 3.14154 0.00000 0.00008 0.00006 0.00014 -3.14151 D31 -3.14159 0.00000 0.00032 -0.00011 0.00021 -3.14138 D32 0.00009 0.00000 0.00022 -0.00007 0.00015 0.00024 D33 -0.00041 0.00000 -0.00024 0.00007 -0.00017 -0.00058 D34 3.14141 0.00000 -0.00032 0.00008 -0.00024 3.14117 D35 3.14109 0.00000 -0.00013 0.00003 -0.00010 3.14099 D36 -0.00027 0.00000 -0.00021 0.00004 -0.00017 -0.00044 D37 -0.01165 0.00001 0.00436 0.00108 0.00544 -0.00621 D38 -2.00313 0.00000 0.00398 0.00112 0.00510 -1.99802 D39 1.98049 0.00001 0.00391 0.00104 0.00495 1.98544 D40 -2.13534 0.00003 0.00479 0.00123 0.00602 -2.12932 D41 2.15637 0.00002 0.00442 0.00126 0.00568 2.16205 D42 -0.14320 0.00003 0.00435 0.00118 0.00553 -0.13767 D43 2.10879 0.00001 0.00401 0.00125 0.00526 2.11405 D44 0.11732 0.00000 0.00364 0.00128 0.00492 0.12224 D45 -2.18225 0.00001 0.00357 0.00121 0.00477 -2.17748 D46 0.01075 -0.00001 -0.00477 -0.00095 -0.00572 0.00504 D47 2.00215 -0.00001 -0.00487 -0.00086 -0.00573 1.99642 D48 -1.98152 -0.00001 -0.00459 -0.00095 -0.00554 -1.98706 D49 2.13285 -0.00001 -0.00602 -0.00074 -0.00676 2.12608 D50 -2.15894 -0.00001 -0.00613 -0.00065 -0.00677 -2.16572 D51 0.14057 -0.00001 -0.00585 -0.00073 -0.00658 0.13398 D52 -2.11097 0.00000 -0.00515 -0.00093 -0.00608 -2.11705 D53 -0.11957 0.00001 -0.00525 -0.00084 -0.00609 -0.12566 D54 2.17994 0.00000 -0.00497 -0.00093 -0.00590 2.17404 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.013170 0.001800 NO RMS Displacement 0.003488 0.001200 NO Predicted change in Energy=-6.747083D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.661049 1.407323 -0.017390 2 6 0 -0.543110 0.706859 -0.028206 3 6 0 -0.541862 -0.712411 -0.012698 4 6 0 0.663506 -1.410395 0.012150 5 6 0 1.871665 -0.698080 0.022546 6 6 0 1.870443 0.697506 0.008261 7 1 0 0.665705 2.495677 -0.028893 8 1 0 0.670076 -2.498731 0.023575 9 1 0 2.815381 -1.242015 0.041893 10 1 0 2.813201 1.243378 0.016870 11 6 0 -1.887343 -1.353674 -0.024452 12 1 0 -2.006384 -2.038429 -0.889635 13 6 0 -1.889649 1.345325 -0.057157 14 1 0 -2.008606 2.006260 -0.940954 15 1 0 -2.039191 2.022523 0.809355 16 1 0 -2.034606 -2.007707 0.860303 17 16 0 -3.048214 -0.005438 -0.065309 18 8 0 -3.809474 0.008333 1.164453 19 8 0 -3.757239 -0.020807 -1.325926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393114 0.000000 3 C 2.437270 1.419354 0.000000 4 C 2.817874 2.437275 1.393094 0.000000 5 C 2.428973 2.794203 2.413827 1.402551 0.000000 6 C 1.402546 2.413847 2.794194 2.428983 1.395660 7 H 1.088425 2.158960 3.427873 3.906288 3.414245 8 H 3.906279 3.427872 2.158947 1.088416 2.164755 9 H 3.415209 3.883617 3.399197 2.158658 1.089421 10 H 2.158660 3.399222 3.883611 3.415219 2.157726 11 C 3.757320 2.460238 1.490529 2.551742 3.816040 12 H 4.444009 3.227977 2.161520 2.887205 4.203317 13 C 2.551761 1.490518 2.460240 3.757312 4.281278 14 H 2.887690 2.160841 3.225549 4.440959 4.826831 15 H 2.890203 2.161189 3.224535 4.441287 4.828617 16 H 4.438392 3.222247 2.160603 2.890666 4.204273 17 S 3.969486 2.604667 2.604684 3.969479 4.969173 18 O 4.831097 3.546760 3.547174 4.831991 5.837663 19 O 4.824218 3.541779 3.541402 4.823316 5.827661 6 7 8 9 10 6 C 0.000000 7 H 2.164762 0.000000 8 H 3.414242 4.994686 0.000000 9 H 2.157726 4.312362 2.486364 0.000000 10 H 1.089423 2.486380 4.312356 2.485520 0.000000 11 C 4.281281 4.619046 2.802473 4.704517 5.370429 12 H 4.829218 5.332829 2.865182 4.975081 5.900882 13 C 3.816051 2.802489 4.619034 5.370423 4.704537 14 H 4.202484 2.867634 5.329221 5.898147 4.974861 15 H 4.205076 2.871062 5.329101 5.900261 4.978032 16 H 4.826340 5.325675 2.873416 4.977796 5.897640 17 S 4.969178 4.477734 4.477733 5.993527 5.993537 18 O 5.837225 5.257203 5.258644 6.834633 6.833894 19 O 5.828107 5.251421 5.249988 6.823607 6.824364 11 12 13 14 15 11 C 0.000000 12 H 1.109776 0.000000 13 C 2.699198 3.486609 0.000000 14 H 3.484801 4.045016 1.109992 0.000000 15 H 3.480948 4.402156 1.109867 1.750652 0.000000 16 H 1.110061 1.750435 3.479306 4.399674 4.030555 17 S 1.779615 2.428575 1.779579 2.427853 2.428125 18 O 2.638776 3.414622 2.639244 3.415784 2.704988 19 O 2.639484 2.706777 2.638936 2.704611 3.418525 16 17 18 19 16 H 0.000000 17 S 2.427600 0.000000 18 O 2.703161 1.446382 0.000000 19 O 3.419770 1.446411 2.491096 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 -1.903470 1.408940 -0.001146 2 6 0 -0.698564 0.709679 -0.002482 3 6 0 -0.698583 -0.709675 -0.002378 4 6 0 -1.903465 -1.408933 0.000309 5 6 0 -3.112377 -0.697822 0.002000 6 6 0 -3.112380 0.697838 0.000933 7 1 0 -1.909076 2.497351 -0.001523 8 1 0 -1.909084 -2.497335 0.000948 9 1 0 -4.055713 -1.242753 0.004181 10 1 0 -4.055722 1.242766 0.001865 11 6 0 0.647580 -1.349606 -0.005754 12 1 0 0.781568 -2.024701 0.864819 13 6 0 0.647600 1.349590 -0.002738 14 1 0 0.780403 2.020309 0.871666 15 1 0 0.782143 2.017345 -0.878983 16 1 0 0.780937 -2.013204 -0.885578 17 16 0 1.807555 0.000002 0.001157 18 8 0 2.548445 0.000903 -1.241059 19 8 0 2.537259 -0.000887 1.250012 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5273486 0.6758539 0.6000042 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 340.9535462708 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3cheleprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000012 -0.000274 0.000002 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101644317508 A.U. after 12 cycles NFock= 11 Conv=0.38D-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 0.000099576 -0.000035086 -0.000004978 2 6 0.000034848 -0.000067635 -0.000026455 3 6 0.000003444 0.000067740 0.000002886 4 6 0.000119398 0.000036466 0.000028600 5 6 -0.000095821 -0.000066445 -0.000002314 6 6 -0.000095287 0.000063486 -0.000000963 7 1 -0.000016099 -0.000000443 0.000000375 8 1 -0.000016406 -0.000004304 0.000000254 9 1 0.000003694 0.000022096 0.000004397 10 1 0.000002874 -0.000022117 -0.000003223 11 6 -0.000029492 0.000047566 0.000083141 12 1 0.000000832 0.000020420 -0.000039163 13 6 -0.000022360 -0.000044018 -0.000039964 14 1 -0.000004174 0.000019653 0.000032699 15 1 -0.000000080 0.000012305 0.000002083 16 1 -0.000003481 -0.000031444 -0.000040916 17 16 0.000110975 -0.000016038 -0.000062820 18 8 -0.000054962 0.000014514 0.000040862 19 8 -0.000037478 -0.000016715 0.000025502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119398 RMS 0.000044139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100867 RMS 0.000020041 Search for a local minimum. Step number 13 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 5 6 7 8 9 10 11 12 13 DE= -1.42D-06 DEPred=-6.75D-08 R= 2.11D+01 TightC=F SS= 1.41D+00 RLast= 2.91D-02 DXNew= 2.4000D+00 8.7376D-02 Trust test= 2.11D+01 RLast= 2.91D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00116 0.01468 0.01523 0.01712 0.01774 Eigenvalues --- 0.01891 0.01954 0.02034 0.02180 0.02404 Eigenvalues --- 0.03343 0.05210 0.05471 0.06293 0.06405 Eigenvalues --- 0.06898 0.08552 0.09258 0.09500 0.09799 Eigenvalues --- 0.10934 0.13549 0.14724 0.16000 0.16000 Eigenvalues --- 0.16203 0.21999 0.22726 0.23130 0.24072 Eigenvalues --- 0.24664 0.25680 0.29111 0.32569 0.34065 Eigenvalues --- 0.34600 0.34810 0.34965 0.35050 0.35826 Eigenvalues --- 0.36019 0.36087 0.36833 0.39874 0.44080 Eigenvalues --- 0.46321 0.52274 0.52900 0.53104 0.61254 Eigenvalues --- 0.70259 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-9.79795719D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.02531 -1.49542 0.36564 0.21167 -0.10720 Iteration 1 RMS(Cart)= 0.00260184 RMS(Int)= 0.00000342 Iteration 2 RMS(Cart)= 0.00000430 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63260 -0.00001 0.00030 -0.00011 0.00019 2.63279 R2 2.65043 -0.00010 -0.00034 -0.00009 -0.00043 2.65000 R3 2.05683 0.00000 0.00007 -0.00006 0.00001 2.05683 R4 2.68219 -0.00006 -0.00051 0.00014 -0.00037 2.68182 R5 2.81667 0.00002 0.00028 -0.00008 0.00020 2.81687 R6 2.63257 0.00001 0.00028 -0.00001 0.00027 2.63284 R7 2.81669 0.00001 0.00015 -0.00002 0.00013 2.81682 R8 2.65044 -0.00010 -0.00036 -0.00008 -0.00044 2.65000 R9 2.05681 0.00000 0.00008 -0.00005 0.00003 2.05684 R10 2.63741 0.00000 0.00026 0.00001 0.00027 2.63768 R11 2.05871 -0.00001 -0.00002 0.00001 -0.00001 2.05870 R12 2.05871 -0.00001 -0.00002 0.00001 -0.00001 2.05870 R13 2.09717 0.00002 -0.00013 0.00016 0.00003 2.09720 R14 2.09771 -0.00001 -0.00020 0.00005 -0.00015 2.09756 R15 3.36299 -0.00003 -0.00013 0.00003 -0.00010 3.36288 R16 2.09758 -0.00001 -0.00006 0.00005 -0.00001 2.09757 R17 2.09734 0.00001 -0.00015 0.00009 -0.00006 2.09729 R18 3.36292 -0.00001 -0.00032 0.00013 -0.00018 3.36273 R19 2.73327 0.00006 0.00018 -0.00005 0.00013 2.73339 R20 2.73332 0.00000 0.00003 0.00005 0.00008 2.73340 A1 2.08404 -0.00002 -0.00015 0.00002 -0.00013 2.08391 A2 2.10179 -0.00001 -0.00017 -0.00004 -0.00021 2.10158 A3 2.09736 0.00002 0.00032 0.00002 0.00034 2.09769 A4 2.09662 0.00001 0.00011 -0.00002 0.00009 2.09671 A5 2.17201 0.00000 -0.00008 -0.00001 -0.00008 2.17192 A6 2.01455 -0.00001 -0.00003 0.00003 0.00000 2.01455 A7 2.09666 0.00000 0.00004 -0.00002 0.00002 2.09668 A8 2.01454 0.00000 0.00006 0.00000 0.00005 2.01459 A9 2.17199 0.00000 -0.00010 0.00002 -0.00008 2.17192 A10 2.08403 -0.00002 -0.00011 -0.00001 -0.00011 2.08392 A11 2.10181 -0.00001 -0.00022 -0.00001 -0.00023 2.10158 A12 2.09735 0.00002 0.00033 0.00001 0.00034 2.09769 A13 2.10251 0.00001 0.00005 0.00000 0.00006 2.10257 A14 2.08604 0.00002 0.00028 0.00002 0.00030 2.08634 A15 2.09463 -0.00003 -0.00033 -0.00002 -0.00035 2.09427 A16 2.10251 0.00001 0.00005 0.00002 0.00007 2.10257 A17 2.08605 0.00001 0.00028 0.00000 0.00029 2.08634 A18 2.09463 -0.00003 -0.00033 -0.00003 -0.00036 2.09427 A19 1.94812 -0.00001 -0.00035 -0.00003 -0.00038 1.94774 A20 1.94652 0.00000 0.00004 0.00019 0.00023 1.94676 A21 1.83701 0.00002 -0.00004 -0.00001 -0.00005 1.83696 A22 1.81687 0.00000 0.00041 -0.00015 0.00026 1.81712 A23 1.96015 -0.00002 -0.00023 -0.00010 -0.00033 1.95981 A24 1.95857 0.00001 0.00016 0.00011 0.00027 1.95884 A25 1.94694 0.00000 -0.00028 0.00019 -0.00009 1.94685 A26 1.94757 0.00000 -0.00008 0.00004 -0.00004 1.94753 A27 1.83703 0.00001 0.00001 -0.00004 -0.00003 1.83700 A28 1.81716 -0.00001 0.00003 -0.00014 -0.00011 1.81705 A29 1.95902 0.00001 -0.00010 0.00006 -0.00003 1.95899 A30 1.95950 0.00000 0.00041 -0.00011 0.00030 1.95980 A31 1.72163 -0.00002 0.00003 0.00002 0.00005 1.72168 A32 1.90818 0.00001 0.00006 0.00007 0.00014 1.90832 A33 1.90892 0.00001 0.00006 -0.00012 -0.00005 1.90887 A34 1.90872 0.00001 0.00022 -0.00006 0.00016 1.90889 A35 1.90836 0.00002 -0.00011 0.00012 0.00001 1.90837 A36 2.07501 -0.00003 -0.00022 -0.00003 -0.00025 2.07476 D1 0.00052 0.00000 0.00005 -0.00013 -0.00008 0.00044 D2 -3.13998 -0.00001 -0.00030 -0.00028 -0.00058 -3.14056 D3 -3.14127 0.00000 0.00002 -0.00002 0.00000 -3.14127 D4 0.00141 0.00000 -0.00033 -0.00017 -0.00050 0.00091 D5 0.00028 0.00000 -0.00011 -0.00001 -0.00012 0.00016 D6 -3.14147 0.00000 -0.00005 0.00002 -0.00003 -3.14150 D7 -3.14112 0.00000 -0.00008 -0.00012 -0.00020 -3.14132 D8 0.00032 0.00000 -0.00002 -0.00009 -0.00011 0.00021 D9 -0.00104 0.00000 0.00008 0.00018 0.00026 -0.00077 D10 3.14020 0.00000 -0.00011 0.00026 0.00015 3.14035 D11 3.13956 0.00001 0.00040 0.00031 0.00071 3.14028 D12 -0.00239 0.00001 0.00021 0.00039 0.00060 -0.00179 D13 1.00935 -0.00001 0.00296 0.00012 0.00308 1.01243 D14 -1.01512 0.00000 0.00315 0.00015 0.00330 -1.01182 D15 3.13823 0.00000 0.00269 0.00028 0.00298 3.14121 D16 -2.13120 -0.00002 0.00263 -0.00002 0.00261 -2.12859 D17 2.12752 0.00000 0.00282 0.00001 0.00282 2.13034 D18 -0.00232 0.00000 0.00236 0.00014 0.00250 0.00019 D19 0.00074 0.00000 -0.00015 -0.00008 -0.00023 0.00051 D20 -3.14101 0.00000 -0.00009 -0.00016 -0.00024 -3.14125 D21 -3.14047 0.00000 0.00006 -0.00017 -0.00011 -3.14057 D22 0.00097 0.00000 0.00013 -0.00025 -0.00012 0.00085 D23 2.13671 -0.00002 -0.00317 -0.00086 -0.00403 2.13268 D24 -2.12229 -0.00003 -0.00286 -0.00095 -0.00381 -2.12610 D25 0.00580 -0.00001 -0.00266 -0.00072 -0.00338 0.00242 D26 -1.00525 -0.00002 -0.00338 -0.00078 -0.00415 -1.00940 D27 1.01893 -0.00003 -0.00306 -0.00086 -0.00392 1.01501 D28 -3.13616 -0.00001 -0.00287 -0.00063 -0.00350 -3.13966 D29 0.00006 0.00000 0.00009 -0.00006 0.00003 0.00009 D30 -3.14151 0.00000 0.00005 -0.00009 -0.00004 -3.14155 D31 -3.14138 0.00000 0.00002 0.00001 0.00004 -3.14134 D32 0.00024 0.00000 -0.00001 -0.00002 -0.00003 0.00021 D33 -0.00058 0.00000 0.00005 0.00011 0.00015 -0.00042 D34 3.14117 0.00000 -0.00001 0.00007 0.00006 3.14123 D35 3.14099 0.00000 0.00008 0.00014 0.00022 3.14122 D36 -0.00044 0.00000 0.00002 0.00011 0.00013 -0.00031 D37 -0.00621 0.00000 0.00353 0.00069 0.00422 -0.00199 D38 -1.99802 0.00000 0.00325 0.00072 0.00397 -1.99405 D39 1.98544 0.00002 0.00345 0.00079 0.00424 1.98968 D40 -2.12932 0.00001 0.00412 0.00079 0.00491 -2.12441 D41 2.16205 0.00000 0.00384 0.00082 0.00466 2.16671 D42 -0.13767 0.00003 0.00403 0.00089 0.00493 -0.13274 D43 2.11405 0.00002 0.00365 0.00098 0.00463 2.11868 D44 0.12224 0.00001 0.00337 0.00101 0.00438 0.12661 D45 -2.17748 0.00003 0.00357 0.00108 0.00464 -2.17283 D46 0.00504 0.00000 -0.00343 -0.00050 -0.00393 0.00111 D47 1.99642 0.00001 -0.00327 -0.00042 -0.00370 1.99273 D48 -1.98706 -0.00001 -0.00348 -0.00041 -0.00389 -1.99095 D49 2.12608 0.00001 -0.00382 -0.00026 -0.00407 2.12201 D50 -2.16572 0.00002 -0.00366 -0.00018 -0.00384 -2.16956 D51 0.13398 0.00000 -0.00386 -0.00018 -0.00404 0.12994 D52 -2.11705 0.00000 -0.00357 -0.00046 -0.00403 -2.12108 D53 -0.12566 0.00001 -0.00341 -0.00039 -0.00380 -0.12946 D54 2.17404 -0.00001 -0.00362 -0.00038 -0.00400 2.17004 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.009505 0.001800 NO RMS Displacement 0.002602 0.001200 NO Predicted change in Energy=-3.098918D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.661155 1.407341 -0.017520 2 6 0 -0.543025 0.706730 -0.029236 3 6 0 -0.541807 -0.712342 -0.013498 4 6 0 0.663637 -1.410432 0.012798 5 6 0 1.871530 -0.698139 0.024127 6 6 0 1.870296 0.697585 0.009363 7 1 0 0.665508 2.495698 -0.029205 8 1 0 0.669910 -2.498780 0.024631 9 1 0 2.815424 -1.241711 0.044646 10 1 0 2.813223 1.243136 0.018657 11 6 0 -1.887310 -1.353697 -0.026484 12 1 0 -2.006555 -2.035365 -0.894092 13 6 0 -1.889641 1.345253 -0.058820 14 1 0 -2.009105 2.003942 -0.944219 15 1 0 -2.038385 2.024783 0.805963 16 1 0 -2.034180 -2.010646 0.856075 17 16 0 -3.048190 -0.005415 -0.062910 18 8 0 -3.805314 0.008200 1.169482 19 8 0 -3.761822 -0.020643 -1.320974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393213 0.000000 3 C 2.437250 1.419160 0.000000 4 C 2.817936 2.437247 1.393239 0.000000 5 C 2.428947 2.794026 2.413673 1.402318 0.000000 6 C 1.402318 2.413647 2.794040 2.428944 1.395802 7 H 1.088429 2.158925 3.427736 3.906356 3.414370 8 H 3.906358 3.427741 2.158952 1.088431 2.164764 9 H 3.414998 3.883434 3.399208 2.158627 1.089416 10 H 2.158626 3.399181 3.883447 3.414994 2.157629 11 C 3.757404 2.460176 1.490598 2.551880 3.815914 12 H 4.442665 3.226294 2.161323 2.888410 4.203670 13 C 2.551886 1.490624 2.460164 3.757413 4.281208 14 H 2.888770 2.160866 3.224500 4.440425 4.826827 15 H 2.889096 2.161231 3.225386 4.441929 4.828354 16 H 4.439666 3.223577 2.160770 2.889565 4.203497 17 S 3.969532 2.604637 2.604639 3.969567 4.969013 18 O 4.828656 3.545053 3.545293 4.829281 5.834151 19 O 4.827096 3.543771 3.543506 4.826504 5.831205 6 7 8 9 10 6 C 0.000000 7 H 2.164766 0.000000 8 H 3.414368 4.994770 0.000000 9 H 2.157633 4.312287 2.486736 0.000000 10 H 1.089415 2.486741 4.312281 2.484985 0.000000 11 C 4.281196 4.618953 2.802356 4.704605 5.370344 12 H 4.828583 5.330898 2.867449 4.976203 5.900164 13 C 3.815921 2.802354 4.618967 5.370356 4.704611 14 H 4.203051 2.869256 5.328254 5.898152 4.976023 15 H 4.204023 2.868851 5.329912 5.899919 4.976839 16 H 4.826631 5.327211 2.870832 4.976779 5.897939 17 S 4.968998 4.477528 4.477589 5.993494 5.993472 18 O 5.833839 5.254783 5.255784 6.830937 6.830410 19 O 5.831501 5.253750 5.252815 6.827598 6.828101 11 12 13 14 15 11 C 0.000000 12 H 1.109790 0.000000 13 C 2.699145 3.484239 0.000000 14 H 3.482931 4.039618 1.109988 0.000000 15 H 3.482803 4.401817 1.109836 1.750551 0.000000 16 H 1.109983 1.750559 3.481377 4.399841 4.035742 17 S 1.779560 2.428284 1.779482 2.427739 2.428240 18 O 2.638908 3.416142 2.639364 3.417175 2.705696 19 O 2.639419 2.705974 2.638895 2.704238 3.417289 16 17 18 19 16 H 0.000000 17 S 2.427695 0.000000 18 O 2.703864 1.446448 0.000000 19 O 3.418246 1.446454 2.491003 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 -1.903583 1.408968 -0.000702 2 6 0 -0.698638 0.709574 -0.000692 3 6 0 -0.698627 -0.709586 -0.000557 4 6 0 -1.903608 -1.408968 0.000497 5 6 0 -3.112271 -0.697891 0.000804 6 6 0 -3.112257 0.697911 -0.000044 7 1 0 -1.908884 2.497384 -0.001105 8 1 0 -1.908933 -2.497386 0.000924 9 1 0 -4.055804 -1.242475 0.001667 10 1 0 -4.055781 1.242509 -0.000137 11 6 0 0.647580 -1.349591 -0.002232 12 1 0 0.781583 -2.021409 0.870888 13 6 0 0.647612 1.349552 -0.000083 14 1 0 0.780720 2.018205 0.875849 15 1 0 0.781610 2.019496 -0.874701 16 1 0 0.780814 -2.016243 -0.879664 17 16 0 1.807487 0.000017 0.000302 18 8 0 2.544524 0.000502 -1.244282 19 8 0 2.541429 -0.000523 1.246720 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5274302 0.6758508 0.6000004 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 340.9544464574 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3cheleprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000080 -0.000205 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101644946285 A.U. after 12 cycles NFock= 11 Conv=0.61D-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 -0.000001493 0.000009520 -0.000010084 2 6 -0.000041089 0.000014695 -0.000014105 3 6 -0.000002495 -0.000027674 0.000010174 4 6 -0.000018566 -0.000000066 0.000017060 5 6 0.000007751 0.000002839 -0.000000921 6 6 0.000011179 -0.000003123 0.000000806 7 1 0.000000611 0.000000368 -0.000000351 8 1 -0.000001150 0.000001744 -0.000001201 9 1 0.000002682 -0.000000293 0.000002338 10 1 0.000003151 0.000000846 -0.000002945 11 6 0.000028353 0.000082997 0.000055161 12 1 -0.000004218 -0.000011704 -0.000029071 13 6 0.000060318 -0.000046953 -0.000045062 14 1 -0.000005972 0.000025203 0.000025295 15 1 -0.000011123 0.000006426 0.000016667 16 1 -0.000005981 -0.000037697 -0.000025407 17 16 -0.000013629 -0.000020573 -0.000013710 18 8 -0.000003955 0.000017461 -0.000008154 19 8 -0.000004375 -0.000014015 0.000023510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082997 RMS 0.000022737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030965 RMS 0.000008825 Search for a local minimum. Step number 14 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 5 6 7 8 9 10 11 12 13 14 DE= -6.29D-07 DEPred=-3.10D-07 R= 2.03D+00 Trust test= 2.03D+00 RLast= 2.15D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00108 0.01094 0.01511 0.01550 0.01775 Eigenvalues --- 0.01892 0.01954 0.02034 0.02134 0.02404 Eigenvalues --- 0.03240 0.05214 0.05472 0.06378 0.06647 Eigenvalues --- 0.06903 0.08603 0.09225 0.09479 0.09638 Eigenvalues --- 0.10935 0.13393 0.14566 0.16000 0.16000 Eigenvalues --- 0.16191 0.22000 0.22752 0.23655 0.24089 Eigenvalues --- 0.24661 0.25989 0.29199 0.31344 0.34119 Eigenvalues --- 0.34586 0.34810 0.34965 0.35027 0.35771 Eigenvalues --- 0.35998 0.36067 0.36860 0.39899 0.43629 Eigenvalues --- 0.47891 0.52291 0.52867 0.53103 0.59888 Eigenvalues --- 0.68655 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.69968211D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.66925 -0.91088 0.06127 0.34710 -0.16674 Iteration 1 RMS(Cart)= 0.00092868 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63279 0.00001 0.00005 0.00009 0.00014 2.63293 R2 2.65000 0.00001 -0.00016 0.00006 -0.00010 2.64989 R3 2.05683 0.00000 -0.00001 0.00001 0.00000 2.05683 R4 2.68182 0.00000 -0.00008 -0.00003 -0.00011 2.68171 R5 2.81687 -0.00003 -0.00001 -0.00003 -0.00004 2.81683 R6 2.63284 -0.00001 0.00011 -0.00005 0.00005 2.63289 R7 2.81682 -0.00002 -0.00002 -0.00002 -0.00004 2.81678 R8 2.65000 0.00001 -0.00017 0.00006 -0.00011 2.64989 R9 2.05684 0.00000 0.00000 -0.00001 0.00000 2.05683 R10 2.63768 0.00000 0.00012 0.00000 0.00012 2.63780 R11 2.05870 0.00000 -0.00001 0.00002 0.00001 2.05871 R12 2.05870 0.00000 -0.00001 0.00002 0.00001 2.05871 R13 2.09720 0.00003 0.00007 0.00006 0.00013 2.09733 R14 2.09756 0.00000 -0.00004 -0.00001 -0.00005 2.09752 R15 3.36288 -0.00001 -0.00010 -0.00001 -0.00011 3.36277 R16 2.09757 0.00000 -0.00003 -0.00001 -0.00004 2.09754 R17 2.09729 0.00002 -0.00001 0.00007 0.00006 2.09735 R18 3.36273 0.00001 -0.00001 -0.00003 -0.00004 3.36269 R19 2.73339 0.00000 0.00010 -0.00008 0.00003 2.73342 R20 2.73340 -0.00002 0.00000 -0.00003 -0.00002 2.73338 A1 2.08391 0.00000 -0.00008 0.00004 -0.00004 2.08387 A2 2.10158 0.00000 -0.00007 0.00001 -0.00006 2.10152 A3 2.09769 0.00000 0.00015 -0.00004 0.00010 2.09780 A4 2.09671 0.00000 0.00004 -0.00003 0.00002 2.09673 A5 2.17192 0.00000 -0.00001 0.00003 0.00001 2.17194 A6 2.01455 0.00000 -0.00003 0.00000 -0.00003 2.01452 A7 2.09668 0.00000 0.00002 0.00000 0.00002 2.09670 A8 2.01459 -0.00001 -0.00003 -0.00001 -0.00004 2.01455 A9 2.17192 0.00000 0.00000 0.00001 0.00002 2.17193 A10 2.08392 0.00000 -0.00008 0.00006 -0.00002 2.08390 A11 2.10158 0.00000 -0.00007 -0.00002 -0.00009 2.10149 A12 2.09769 0.00000 0.00015 -0.00003 0.00012 2.09780 A13 2.10257 0.00000 0.00004 -0.00002 0.00002 2.10259 A14 2.08634 0.00000 0.00012 -0.00001 0.00011 2.08645 A15 2.09427 0.00000 -0.00016 0.00003 -0.00013 2.09414 A16 2.10257 0.00000 0.00005 -0.00004 0.00001 2.10258 A17 2.08634 0.00000 0.00011 0.00001 0.00011 2.08645 A18 2.09427 0.00000 -0.00016 0.00004 -0.00012 2.09415 A19 1.94774 0.00000 -0.00016 -0.00010 -0.00026 1.94748 A20 1.94676 0.00000 0.00019 0.00008 0.00027 1.94703 A21 1.83696 0.00001 0.00008 0.00001 0.00009 1.83705 A22 1.81712 -0.00001 -0.00007 -0.00011 -0.00018 1.81695 A23 1.95981 -0.00001 -0.00018 -0.00004 -0.00021 1.95960 A24 1.95884 0.00001 0.00014 0.00015 0.00029 1.95913 A25 1.94685 0.00000 0.00018 0.00004 0.00022 1.94707 A26 1.94753 0.00000 -0.00004 -0.00006 -0.00010 1.94743 A27 1.83700 0.00001 0.00005 0.00002 0.00007 1.83707 A28 1.81705 -0.00001 -0.00023 -0.00004 -0.00027 1.81678 A29 1.95899 0.00001 0.00003 0.00015 0.00019 1.95917 A30 1.95980 -0.00001 0.00002 -0.00011 -0.00009 1.95971 A31 1.72168 -0.00002 -0.00007 -0.00002 -0.00009 1.72159 A32 1.90832 0.00001 0.00019 0.00003 0.00022 1.90854 A33 1.90887 0.00000 0.00002 -0.00008 -0.00005 1.90882 A34 1.90889 0.00000 0.00003 -0.00008 -0.00005 1.90883 A35 1.90837 0.00001 0.00020 -0.00003 0.00017 1.90854 A36 2.07476 -0.00001 -0.00032 0.00015 -0.00018 2.07458 D1 0.00044 0.00000 -0.00013 -0.00005 -0.00018 0.00026 D2 -3.14056 0.00000 -0.00043 -0.00011 -0.00054 -3.14110 D3 -3.14127 0.00000 -0.00006 -0.00010 -0.00016 -3.14143 D4 0.00091 0.00000 -0.00035 -0.00017 -0.00052 0.00039 D5 0.00016 0.00000 -0.00007 -0.00005 -0.00012 0.00003 D6 -3.14150 0.00000 -0.00003 -0.00007 -0.00010 3.14159 D7 -3.14132 0.00000 -0.00015 0.00000 -0.00014 -3.14146 D8 0.00021 0.00000 -0.00011 -0.00001 -0.00012 0.00009 D9 -0.00077 0.00000 0.00025 0.00014 0.00039 -0.00039 D10 3.14035 0.00000 0.00032 0.00027 0.00059 3.14094 D11 3.14028 0.00000 0.00052 0.00020 0.00072 3.14099 D12 -0.00179 0.00000 0.00059 0.00033 0.00092 -0.00087 D13 1.01243 -0.00001 0.00039 -0.00023 0.00016 1.01258 D14 -1.01182 -0.00001 0.00059 -0.00016 0.00042 -1.01140 D15 3.14121 0.00000 0.00056 -0.00001 0.00055 -3.14143 D16 -2.12859 -0.00002 0.00010 -0.00029 -0.00019 -2.12878 D17 2.13034 -0.00001 0.00031 -0.00023 0.00008 2.13042 D18 0.00019 0.00000 0.00028 -0.00007 0.00021 0.00039 D19 0.00051 0.00000 -0.00016 -0.00013 -0.00029 0.00022 D20 -3.14125 0.00000 -0.00015 0.00000 -0.00015 -3.14140 D21 -3.14057 0.00000 -0.00024 -0.00027 -0.00051 -3.14108 D22 0.00085 0.00000 -0.00023 -0.00014 -0.00037 0.00049 D23 2.13268 -0.00001 -0.00140 -0.00049 -0.00190 2.13078 D24 -2.12610 -0.00002 -0.00147 -0.00064 -0.00211 -2.12821 D25 0.00242 0.00000 -0.00114 -0.00040 -0.00154 0.00088 D26 -1.00940 -0.00001 -0.00132 -0.00036 -0.00169 -1.01109 D27 1.01501 -0.00002 -0.00139 -0.00051 -0.00190 1.01310 D28 -3.13966 0.00000 -0.00106 -0.00027 -0.00133 -3.14100 D29 0.00009 0.00000 -0.00005 0.00003 -0.00002 0.00007 D30 -3.14155 0.00000 -0.00007 0.00008 0.00000 -3.14155 D31 -3.14134 0.00000 -0.00005 -0.00010 -0.00015 -3.14149 D32 0.00021 0.00000 -0.00008 -0.00006 -0.00014 0.00007 D33 -0.00042 0.00000 0.00016 0.00006 0.00022 -0.00020 D34 3.14123 0.00000 0.00012 0.00008 0.00020 3.14143 D35 3.14122 0.00000 0.00019 0.00002 0.00021 3.14142 D36 -0.00031 0.00000 0.00015 0.00003 0.00018 -0.00013 D37 -0.00199 0.00000 0.00113 0.00031 0.00144 -0.00055 D38 -1.99405 0.00001 0.00107 0.00039 0.00146 -1.99259 D39 1.98968 0.00001 0.00133 0.00024 0.00156 1.99125 D40 -2.12441 0.00000 0.00138 0.00044 0.00182 -2.12259 D41 2.16671 0.00000 0.00132 0.00053 0.00185 2.16855 D42 -0.13274 0.00001 0.00158 0.00037 0.00195 -0.13079 D43 2.11868 0.00001 0.00149 0.00050 0.00200 2.12067 D44 0.12661 0.00002 0.00143 0.00059 0.00202 0.12864 D45 -2.17283 0.00002 0.00169 0.00043 0.00212 -2.17071 D46 0.00111 0.00000 -0.00084 -0.00015 -0.00099 0.00012 D47 1.99273 0.00001 -0.00065 -0.00015 -0.00080 1.99193 D48 -1.99095 0.00000 -0.00090 -0.00004 -0.00094 -1.99189 D49 2.12201 0.00001 -0.00057 0.00000 -0.00057 2.12144 D50 -2.16956 0.00002 -0.00038 0.00000 -0.00038 -2.16994 D51 0.12994 0.00001 -0.00062 0.00010 -0.00052 0.12942 D52 -2.12108 0.00000 -0.00083 -0.00002 -0.00085 -2.12194 D53 -0.12946 0.00000 -0.00064 -0.00002 -0.00067 -0.13013 D54 2.17004 0.00000 -0.00089 0.00008 -0.00081 2.16923 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.003732 0.001800 NO RMS Displacement 0.000929 0.001200 YES Predicted change in Energy=-7.896789D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.661233 1.407365 -0.018011 2 6 0 -0.542997 0.706692 -0.029661 3 6 0 -0.541779 -0.712317 -0.013552 4 6 0 0.663665 -1.410433 0.013514 5 6 0 1.871504 -0.698162 0.024892 6 6 0 1.870302 0.697616 0.009396 7 1 0 0.665503 2.495718 -0.030133 8 1 0 0.669810 -2.498776 0.025772 9 1 0 2.815456 -1.241622 0.046010 10 1 0 2.813312 1.243043 0.018551 11 6 0 -1.887275 -1.353626 -0.027293 12 1 0 -2.006379 -2.034012 -0.896016 13 6 0 -1.889617 1.345164 -0.059103 14 1 0 -2.009455 2.003810 -0.944459 15 1 0 -2.038048 2.024976 0.805554 16 1 0 -2.034231 -2.012078 0.854100 17 16 0 -3.048217 -0.005434 -0.062219 18 8 0 -3.804172 0.008189 1.170908 19 8 0 -3.763266 -0.020618 -1.319466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393287 0.000000 3 C 2.437275 1.419101 0.000000 4 C 2.817975 2.437236 1.393268 0.000000 5 C 2.428958 2.793995 2.413631 1.402261 0.000000 6 C 1.402264 2.413633 2.794025 2.428963 1.395864 7 H 1.088429 2.158955 3.427724 3.906395 3.414430 8 H 3.906395 3.427682 2.158919 1.088429 2.164781 9 H 3.414954 3.883409 3.399227 2.158647 1.089422 10 H 2.158653 3.399236 3.883439 3.414958 2.157618 11 C 3.757399 2.460081 1.490578 2.551899 3.815858 12 H 4.441860 3.225449 2.161174 2.888812 4.203635 13 C 2.551939 1.490603 2.460075 3.757371 4.281153 14 H 2.889053 2.160987 3.224593 4.440758 4.827228 15 H 2.888914 2.161165 3.225295 4.441691 4.827992 16 H 4.440574 3.224364 2.160929 2.889153 4.203419 17 S 3.969632 2.604671 2.604666 3.969613 4.969016 18 O 4.828153 3.544648 3.544753 4.828417 5.833145 19 O 4.827951 3.544391 3.544267 4.827643 5.832409 6 7 8 9 10 6 C 0.000000 7 H 2.164781 0.000000 8 H 3.414435 4.994809 0.000000 9 H 2.157615 4.312286 2.486894 0.000000 10 H 1.089422 2.486895 4.312291 2.484818 0.000000 11 C 4.281159 4.618889 2.802297 4.704636 5.370317 12 H 4.828066 5.329837 2.868395 4.976484 5.899571 13 C 3.815888 2.802366 4.618847 5.370310 4.704678 14 H 4.203391 2.869385 5.328516 5.898612 4.976468 15 H 4.203684 2.868652 5.329624 5.899498 4.976594 16 H 4.827147 5.328289 2.869642 4.976553 5.898528 17 S 4.969028 4.477556 4.477525 5.993542 5.993558 18 O 5.833016 5.254360 5.254781 6.829853 6.829632 19 O 5.832566 5.254362 5.253865 6.828980 6.829239 11 12 13 14 15 11 C 0.000000 12 H 1.109861 0.000000 13 C 2.698978 3.483230 0.000000 14 H 3.482598 4.038114 1.109968 0.000000 15 H 3.483004 4.401333 1.109869 1.750375 0.000000 16 H 1.109960 1.750475 3.482230 4.400316 4.037348 17 S 1.779502 2.428122 1.779460 2.427845 2.428175 18 O 2.639075 3.416843 2.639308 3.417351 2.705569 19 O 2.639311 2.705498 2.639022 2.704587 3.417096 16 17 18 19 16 H 0.000000 17 S 2.427845 0.000000 18 O 2.704539 1.446462 0.000000 19 O 3.417581 1.446442 2.490876 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 -1.903672 1.408993 -0.000339 2 6 0 -0.698675 0.709543 -0.000153 3 6 0 -0.698662 -0.709558 -0.000078 4 6 0 -1.903652 -1.408983 0.000274 5 6 0 -3.112265 -0.697935 0.000285 6 6 0 -3.112280 0.697929 -0.000138 7 1 0 -1.908890 2.497409 -0.000546 8 1 0 -1.908850 -2.497399 0.000512 9 1 0 -4.055863 -1.242419 0.000601 10 1 0 -4.055887 1.242399 -0.000278 11 6 0 0.647554 -1.349502 -0.000758 12 1 0 0.781373 -2.019834 0.873621 13 6 0 0.647572 1.349476 0.000271 14 1 0 0.780987 2.018279 0.876017 15 1 0 0.781320 2.019511 -0.874357 16 1 0 0.780963 -2.017836 -0.876853 17 16 0 1.807491 0.000007 0.000063 18 8 0 2.543437 0.000220 -1.245182 19 8 0 2.542746 -0.000219 1.245693 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275492 0.6758309 0.5999835 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 340.9539256233 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3cheleprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000074 -0.000061 -0.000002 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) = -0.101645129097 A.U. after 11 cycles NFock= 10 Conv=0.17D-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 -0.000048683 -0.000004634 -0.000010620 2 6 -0.000006685 0.000050159 -0.000003359 3 6 -0.000001603 -0.000031246 0.000007782 4 6 -0.000034947 -0.000010174 0.000002663 5 6 0.000031611 0.000034676 0.000000353 6 6 0.000026442 -0.000033329 0.000001414 7 1 0.000004411 -0.000002429 0.000000845 8 1 0.000007272 0.000000207 0.000001424 9 1 -0.000003803 -0.000006088 0.000001130 10 1 -0.000004172 0.000005778 -0.000000691 11 6 0.000020362 0.000026040 0.000028894 12 1 -0.000004299 -0.000009781 -0.000015069 13 6 0.000046841 -0.000004825 -0.000032191 14 1 -0.000001616 0.000010648 0.000010109 15 1 -0.000009438 0.000001039 0.000018617 16 1 -0.000003752 -0.000019464 -0.000013152 17 16 -0.000033933 -0.000006406 0.000015028 18 8 0.000013642 0.000008221 -0.000011351 19 8 0.000002349 -0.000008392 -0.000001827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050159 RMS 0.000018858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027440 RMS 0.000007835 Search for a local minimum. Step number 15 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 5 6 7 8 9 10 11 12 13 14 15 DE= -1.83D-07 DEPred=-7.90D-08 R= 2.32D+00 Trust test= 2.32D+00 RLast= 7.62D-03 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00106 0.00648 0.01510 0.01538 0.01775 Eigenvalues --- 0.01892 0.01959 0.02033 0.02120 0.02405 Eigenvalues --- 0.03160 0.04707 0.05469 0.06340 0.06489 Eigenvalues --- 0.06891 0.08624 0.08889 0.09490 0.09583 Eigenvalues --- 0.10930 0.13249 0.15256 0.16000 0.16011 Eigenvalues --- 0.16206 0.22000 0.22277 0.23305 0.24089 Eigenvalues --- 0.24660 0.26008 0.29585 0.32695 0.34598 Eigenvalues --- 0.34705 0.34855 0.34967 0.35016 0.35729 Eigenvalues --- 0.35985 0.36028 0.36570 0.39790 0.44074 Eigenvalues --- 0.47645 0.52299 0.53043 0.53106 0.59027 Eigenvalues --- 0.70348 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.52691536D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.73295 -0.59249 -0.54152 0.63578 -0.23471 Iteration 1 RMS(Cart)= 0.00046710 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63293 -0.00003 0.00001 -0.00009 -0.00009 2.63285 R2 2.64989 0.00003 0.00003 0.00002 0.00006 2.64995 R3 2.05683 0.00000 -0.00003 0.00001 -0.00001 2.05682 R4 2.68171 0.00003 0.00011 -0.00001 0.00010 2.68181 R5 2.81683 -0.00002 -0.00013 0.00002 -0.00011 2.81672 R6 2.63289 0.00000 -0.00004 0.00003 -0.00001 2.63289 R7 2.81678 -0.00001 -0.00008 0.00003 -0.00006 2.81673 R8 2.64989 0.00003 0.00003 0.00003 0.00006 2.64995 R9 2.05683 0.00000 -0.00003 0.00002 0.00000 2.05683 R10 2.63780 -0.00002 -0.00002 -0.00003 -0.00005 2.63775 R11 2.05871 0.00000 0.00001 -0.00001 0.00000 2.05871 R12 2.05871 0.00000 0.00001 -0.00001 0.00000 2.05871 R13 2.09733 0.00002 0.00015 -0.00001 0.00014 2.09747 R14 2.09752 0.00000 0.00004 -0.00004 -0.00001 2.09751 R15 3.36277 0.00001 -0.00002 0.00001 -0.00001 3.36276 R16 2.09754 0.00000 0.00001 -0.00004 -0.00003 2.09751 R17 2.09735 0.00002 0.00008 0.00003 0.00010 2.09745 R18 3.36269 0.00002 0.00011 -0.00002 0.00009 3.36278 R19 2.73342 -0.00002 -0.00004 0.00001 -0.00004 2.73338 R20 2.73338 0.00000 -0.00002 0.00002 -0.00001 2.73337 A1 2.08387 0.00001 0.00002 0.00003 0.00004 2.08391 A2 2.10152 0.00000 0.00002 -0.00001 0.00001 2.10152 A3 2.09780 -0.00001 -0.00003 -0.00002 -0.00005 2.09775 A4 2.09673 0.00000 -0.00003 0.00000 -0.00003 2.09670 A5 2.17194 0.00000 0.00003 -0.00001 0.00002 2.17196 A6 2.01452 0.00000 0.00000 0.00002 0.00001 2.01453 A7 2.09670 0.00000 0.00000 0.00000 0.00000 2.09670 A8 2.01455 0.00000 -0.00004 0.00001 -0.00004 2.01452 A9 2.17193 0.00000 0.00005 -0.00001 0.00004 2.17197 A10 2.08390 0.00000 0.00001 0.00000 0.00001 2.08391 A11 2.10149 0.00001 0.00001 0.00003 0.00004 2.10153 A12 2.09780 -0.00001 -0.00003 -0.00003 -0.00006 2.09775 A13 2.10259 0.00000 0.00000 -0.00002 -0.00002 2.10257 A14 2.08645 -0.00001 -0.00001 -0.00003 -0.00003 2.08642 A15 2.09414 0.00001 0.00001 0.00005 0.00005 2.09420 A16 2.10258 0.00000 0.00000 0.00000 0.00000 2.10258 A17 2.08645 -0.00001 -0.00001 -0.00003 -0.00004 2.08641 A18 2.09415 0.00001 0.00001 0.00003 0.00004 2.09419 A19 1.94748 0.00000 -0.00008 -0.00003 -0.00012 1.94736 A20 1.94703 0.00000 0.00021 0.00004 0.00025 1.94728 A21 1.83705 0.00000 0.00008 -0.00003 0.00005 1.83710 A22 1.81695 -0.00001 -0.00026 0.00001 -0.00026 1.81669 A23 1.95960 0.00000 -0.00010 -0.00004 -0.00014 1.95945 A24 1.95913 0.00001 0.00017 0.00006 0.00022 1.95935 A25 1.94707 0.00000 0.00023 0.00000 0.00023 1.94731 A26 1.94743 0.00001 0.00000 -0.00005 -0.00005 1.94738 A27 1.83707 0.00000 0.00005 -0.00003 0.00002 1.83709 A28 1.81678 0.00000 -0.00021 0.00006 -0.00015 1.81663 A29 1.95917 0.00001 0.00011 0.00007 0.00018 1.95935 A30 1.95971 -0.00001 -0.00016 -0.00006 -0.00022 1.95949 A31 1.72159 0.00000 -0.00008 0.00004 -0.00004 1.72155 A32 1.90854 0.00000 0.00016 -0.00002 0.00014 1.90868 A33 1.90882 -0.00001 -0.00007 -0.00003 -0.00010 1.90871 A34 1.90883 -0.00001 -0.00009 -0.00003 -0.00012 1.90871 A35 1.90854 0.00000 0.00016 -0.00003 0.00013 1.90867 A36 2.07458 0.00000 -0.00008 0.00007 -0.00001 2.07457 D1 0.00026 0.00000 -0.00012 -0.00009 -0.00021 0.00005 D2 -3.14110 0.00000 -0.00030 -0.00011 -0.00041 -3.14151 D3 -3.14143 0.00000 -0.00009 -0.00001 -0.00010 -3.14154 D4 0.00039 0.00000 -0.00027 -0.00003 -0.00030 0.00009 D5 0.00003 0.00000 -0.00006 0.00004 -0.00002 0.00001 D6 3.14159 0.00000 -0.00005 0.00006 0.00001 -3.14159 D7 -3.14146 0.00000 -0.00009 -0.00004 -0.00013 -3.14159 D8 0.00009 0.00000 -0.00008 -0.00002 -0.00010 -0.00001 D9 -0.00039 0.00000 0.00023 0.00007 0.00030 -0.00008 D10 3.14094 0.00000 0.00038 0.00013 0.00051 3.14145 D11 3.14099 0.00000 0.00039 0.00009 0.00049 3.14148 D12 -0.00087 0.00000 0.00055 0.00014 0.00069 -0.00018 D13 1.01258 -0.00001 -0.00028 -0.00016 -0.00043 1.01215 D14 -1.01140 -0.00001 -0.00015 -0.00020 -0.00036 -1.01176 D15 -3.14143 0.00000 0.00002 -0.00009 -0.00007 -3.14150 D16 -2.12878 -0.00001 -0.00045 -0.00018 -0.00063 -2.12941 D17 2.13042 -0.00001 -0.00033 -0.00022 -0.00055 2.12987 D18 0.00039 0.00000 -0.00016 -0.00011 -0.00027 0.00012 D19 0.00022 0.00000 -0.00015 0.00000 -0.00015 0.00006 D20 -3.14140 0.00000 -0.00009 -0.00007 -0.00016 -3.14156 D21 -3.14108 0.00000 -0.00032 -0.00006 -0.00038 -3.14146 D22 0.00049 0.00000 -0.00026 -0.00013 -0.00039 0.00010 D23 2.13078 0.00000 -0.00076 -0.00019 -0.00095 2.12983 D24 -2.12821 -0.00001 -0.00102 -0.00017 -0.00119 -2.12939 D25 0.00088 0.00000 -0.00065 -0.00010 -0.00074 0.00013 D26 -1.01109 0.00000 -0.00060 -0.00013 -0.00074 -1.01183 D27 1.01310 -0.00001 -0.00085 -0.00012 -0.00097 1.01213 D28 -3.14100 0.00000 -0.00048 -0.00004 -0.00053 -3.14152 D29 0.00007 0.00000 -0.00003 -0.00005 -0.00008 -0.00001 D30 -3.14155 0.00000 -0.00002 -0.00004 -0.00006 3.14157 D31 -3.14149 0.00000 -0.00009 0.00002 -0.00007 -3.14156 D32 0.00007 0.00000 -0.00008 0.00003 -0.00005 0.00001 D33 -0.00020 0.00000 0.00014 0.00003 0.00017 -0.00003 D34 3.14143 0.00000 0.00013 0.00001 0.00014 3.14157 D35 3.14142 0.00000 0.00013 0.00002 0.00015 3.14157 D36 -0.00013 0.00000 0.00012 0.00000 0.00012 -0.00001 D37 -0.00055 0.00000 0.00047 0.00003 0.00050 -0.00005 D38 -1.99259 0.00001 0.00056 0.00005 0.00061 -1.99198 D39 1.99125 0.00000 0.00059 0.00000 0.00059 1.99184 D40 -2.12259 0.00000 0.00058 0.00011 0.00069 -2.12190 D41 2.16855 0.00000 0.00066 0.00014 0.00080 2.16936 D42 -0.13079 0.00000 0.00070 0.00009 0.00079 -0.13001 D43 2.12067 0.00001 0.00088 0.00009 0.00096 2.12164 D44 0.12864 0.00001 0.00096 0.00011 0.00107 0.12971 D45 -2.17071 0.00001 0.00099 0.00006 0.00106 -2.16966 D46 0.00012 0.00000 -0.00020 0.00004 -0.00016 -0.00004 D47 1.99193 0.00000 -0.00009 0.00003 -0.00006 1.99187 D48 -1.99189 0.00000 -0.00014 0.00007 -0.00007 -1.99196 D49 2.12144 0.00000 0.00017 0.00007 0.00024 2.12168 D50 -2.16994 0.00000 0.00029 0.00005 0.00034 -2.16960 D51 0.12942 0.00001 0.00024 0.00009 0.00033 0.12975 D52 -2.12194 0.00000 -0.00014 0.00015 0.00002 -2.12192 D53 -0.13013 0.00000 -0.00002 0.00013 0.00011 -0.13001 D54 2.16923 0.00000 -0.00007 0.00017 0.00011 2.16934 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001878 0.001800 NO RMS Displacement 0.000467 0.001200 YES Predicted change in Energy=-3.468923D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.661214 1.407336 -0.018475 2 6 0 -0.543000 0.706721 -0.029868 3 6 0 -0.541777 -0.712337 -0.013471 4 6 0 0.663665 -1.410433 0.013982 5 6 0 1.871533 -0.698149 0.025275 6 6 0 1.870317 0.697596 0.009217 7 1 0 0.665526 2.495678 -0.030912 8 1 0 0.669864 -2.498769 0.026615 9 1 0 2.815461 -1.241640 0.046755 10 1 0 2.813296 1.243079 0.018177 11 6 0 -1.887258 -1.353598 -0.027636 12 1 0 -2.006259 -2.033427 -0.896903 13 6 0 -1.889567 1.345177 -0.059058 14 1 0 -2.009657 2.004196 -0.944083 15 1 0 -2.037916 2.024753 0.805869 16 1 0 -2.034389 -2.012876 0.853107 17 16 0 -3.048231 -0.005427 -0.062034 18 8 0 -3.803820 0.008259 1.171293 19 8 0 -3.763653 -0.020641 -1.319065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393242 0.000000 3 C 2.437257 1.419152 0.000000 4 C 2.817957 2.437273 1.393263 0.000000 5 C 2.428961 2.794042 2.413663 1.402292 0.000000 6 C 1.402293 2.413650 2.794033 2.428954 1.395837 7 H 1.088422 2.158913 3.427717 3.906370 3.414402 8 H 3.906374 3.427738 2.158940 1.088427 2.164773 9 H 3.414983 3.883458 3.399241 2.158656 1.089424 10 H 2.158652 3.399222 3.883448 3.414976 2.157622 11 C 3.757333 2.460071 1.490548 2.551895 3.815878 12 H 4.441385 3.225103 2.161120 2.889001 4.203648 13 C 2.551861 1.490544 2.460076 3.757354 4.281141 14 H 2.889039 2.161091 3.224944 4.441197 4.827625 15 H 2.888953 2.161120 3.225121 4.441410 4.827765 16 H 4.441146 3.224917 2.161076 2.889041 4.203575 17 S 3.969607 2.604683 2.604686 3.969633 4.969061 18 O 4.827991 3.544515 3.544552 4.828092 5.832839 19 O 4.828053 3.544529 3.544503 4.828009 5.832803 6 7 8 9 10 6 C 0.000000 7 H 2.164771 0.000000 8 H 3.414401 4.994780 0.000000 9 H 2.157624 4.312285 2.486839 0.000000 10 H 1.089423 2.486831 4.312285 2.484885 0.000000 11 C 4.281135 4.618836 2.802361 4.704640 5.370292 12 H 4.827772 5.329275 2.868983 4.976586 5.899236 13 C 3.815855 2.802311 4.618868 5.370299 4.704605 14 H 4.203591 2.869153 5.329051 5.899066 4.976557 15 H 4.203604 2.868897 5.329311 5.899224 4.976518 16 H 4.827580 5.328986 2.869174 4.976550 5.899017 17 S 4.969047 4.477554 4.477593 5.993575 5.993555 18 O 5.832790 5.254294 5.254458 6.829475 6.829399 19 O 5.832821 5.254410 5.254335 6.829425 6.829455 11 12 13 14 15 11 C 0.000000 12 H 1.109934 0.000000 13 C 2.698959 3.482896 0.000000 14 H 3.482764 4.037901 1.109954 0.000000 15 H 3.482913 4.401052 1.109924 1.750302 0.000000 16 H 1.109956 1.750356 3.482748 4.400838 4.037907 17 S 1.779497 2.428064 1.779506 2.428010 2.428090 18 O 2.639185 3.417183 2.639219 3.417251 2.705217 19 O 2.639209 2.705173 2.639180 2.705010 3.417184 16 17 18 19 16 H 0.000000 17 S 2.428006 0.000000 18 O 2.705017 1.446443 0.000000 19 O 3.417263 1.446439 2.490849 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 -1.903636 1.408976 -0.000047 2 6 0 -0.698663 0.709573 0.000013 3 6 0 -0.698668 -0.709579 0.000017 4 6 0 -1.903666 -1.408980 0.000063 5 6 0 -3.112303 -0.697911 0.000028 6 6 0 -3.112286 0.697927 -0.000046 7 1 0 -1.908883 2.497386 -0.000105 8 1 0 -1.908932 -2.497394 0.000094 9 1 0 -4.055887 -1.242424 0.000045 10 1 0 -4.055856 1.242461 -0.000095 11 6 0 0.647534 -1.349480 -0.000114 12 1 0 0.781237 -2.019115 0.874909 13 6 0 0.647532 1.349479 0.000115 14 1 0 0.781179 2.018786 0.875424 15 1 0 0.781215 2.019141 -0.874877 16 1 0 0.781143 -2.018766 -0.875447 17 16 0 1.807503 -0.000005 -0.000004 18 8 0 2.543107 0.000074 -1.245429 19 8 0 2.543102 -0.000077 1.245420 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275594 0.6758275 0.5999794 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 340.9533890176 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3cheleprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000043 -0.000017 0.000002 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) = -0.101645193204 A.U. after 10 cycles NFock= 9 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 -0.000017252 0.000005418 -0.000000536 2 6 0.000002088 0.000002619 -0.000000402 3 6 0.000015940 -0.000012921 0.000001278 4 6 -0.000035921 0.000001897 0.000002372 5 6 0.000017914 0.000024610 -0.000000547 6 6 0.000020250 -0.000023804 0.000000097 7 1 0.000004686 0.000003209 -0.000000905 8 1 0.000003169 0.000000312 -0.000000329 9 1 -0.000004353 -0.000003088 -0.000000347 10 1 -0.000003649 0.000003293 0.000000026 11 6 -0.000002039 -0.000017624 0.000008080 12 1 0.000000199 0.000005131 -0.000000526 13 6 -0.000008256 0.000014922 -0.000012369 14 1 0.000002556 -0.000005227 0.000003046 15 1 -0.000000878 -0.000005575 0.000006712 16 1 0.000001274 0.000003525 -0.000006229 17 16 -0.000003909 0.000004062 0.000003295 18 8 0.000005099 0.000000225 0.000001885 19 8 0.000003083 -0.000000984 -0.000004601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035921 RMS 0.000009540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019758 RMS 0.000004048 Search for a local minimum. Step number 16 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 5 6 7 8 9 10 11 12 13 14 15 16 DE= -6.41D-08 DEPred=-3.47D-08 R= 1.85D+00 Trust test= 1.85D+00 RLast= 3.79D-03 DXMaxT set to 1.43D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00103 0.00588 0.01511 0.01534 0.01774 Eigenvalues --- 0.01890 0.01965 0.02033 0.02121 0.02405 Eigenvalues --- 0.03124 0.04459 0.05463 0.06198 0.06375 Eigenvalues --- 0.06890 0.08522 0.08854 0.09372 0.09571 Eigenvalues --- 0.10918 0.13143 0.14329 0.16000 0.16017 Eigenvalues --- 0.16197 0.21816 0.22003 0.22995 0.24108 Eigenvalues --- 0.24663 0.25848 0.28615 0.31725 0.34600 Eigenvalues --- 0.34781 0.34963 0.35002 0.35164 0.35515 Eigenvalues --- 0.35968 0.36020 0.36211 0.40124 0.44135 Eigenvalues --- 0.45805 0.52303 0.53131 0.53584 0.58398 Eigenvalues --- 0.69827 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-3.42647240D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.21819 -0.13173 -0.24015 0.23952 -0.08583 Iteration 1 RMS(Cart)= 0.00009271 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63285 0.00000 -0.00002 0.00001 -0.00001 2.63284 R2 2.64995 0.00002 0.00004 0.00001 0.00005 2.65000 R3 2.05682 0.00000 0.00000 0.00001 0.00001 2.05683 R4 2.68181 0.00001 0.00003 0.00002 0.00005 2.68185 R5 2.81672 0.00000 -0.00003 0.00003 0.00000 2.81672 R6 2.63289 -0.00002 -0.00002 -0.00005 -0.00007 2.63281 R7 2.81673 0.00000 -0.00001 0.00001 0.00000 2.81673 R8 2.64995 0.00002 0.00004 0.00001 0.00005 2.65000 R9 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R10 2.63775 -0.00001 -0.00002 -0.00003 -0.00005 2.63770 R11 2.05871 0.00000 0.00000 -0.00001 -0.00001 2.05871 R12 2.05871 0.00000 0.00000 -0.00001 -0.00001 2.05871 R13 2.09747 0.00000 0.00002 -0.00001 0.00001 2.09748 R14 2.09751 -0.00001 0.00000 -0.00002 -0.00002 2.09749 R15 3.36276 0.00000 0.00001 0.00001 0.00002 3.36278 R16 2.09751 -0.00001 0.00000 -0.00002 -0.00002 2.09749 R17 2.09745 0.00000 0.00002 0.00000 0.00002 2.09748 R18 3.36278 0.00000 0.00001 0.00001 0.00002 3.36280 R19 2.73338 0.00000 -0.00003 0.00002 -0.00001 2.73337 R20 2.73337 0.00000 -0.00001 0.00001 0.00000 2.73338 A1 2.08391 0.00000 0.00002 -0.00001 0.00001 2.08392 A2 2.10152 0.00000 0.00001 0.00003 0.00004 2.10156 A3 2.09775 0.00000 -0.00003 -0.00002 -0.00005 2.09770 A4 2.09670 0.00000 -0.00001 0.00000 -0.00001 2.09669 A5 2.17196 0.00000 0.00001 0.00000 0.00001 2.17197 A6 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A7 2.09670 0.00000 0.00000 0.00000 0.00000 2.09669 A8 2.01452 0.00000 -0.00001 0.00002 0.00001 2.01452 A9 2.17197 0.00000 0.00001 -0.00001 0.00000 2.17197 A10 2.08391 0.00000 0.00002 0.00000 0.00002 2.08393 A11 2.10153 0.00000 0.00002 0.00001 0.00003 2.10156 A12 2.09775 -0.00001 -0.00003 -0.00001 -0.00005 2.09770 A13 2.10257 0.00000 -0.00001 0.00001 0.00000 2.10257 A14 2.08642 -0.00001 -0.00002 -0.00002 -0.00005 2.08637 A15 2.09420 0.00000 0.00004 0.00001 0.00005 2.09425 A16 2.10258 0.00000 -0.00001 0.00000 -0.00001 2.10257 A17 2.08641 0.00000 -0.00002 -0.00002 -0.00004 2.08637 A18 2.09419 0.00001 0.00004 0.00002 0.00005 2.09425 A19 1.94736 0.00000 -0.00001 -0.00001 -0.00002 1.94734 A20 1.94728 0.00000 0.00003 0.00001 0.00005 1.94733 A21 1.83710 0.00000 0.00001 -0.00002 -0.00002 1.83708 A22 1.81669 0.00000 -0.00006 0.00003 -0.00002 1.81667 A23 1.95945 0.00000 -0.00001 -0.00002 -0.00004 1.95942 A24 1.95935 0.00000 0.00004 0.00001 0.00005 1.95940 A25 1.94731 0.00000 0.00003 0.00001 0.00003 1.94734 A26 1.94738 0.00000 -0.00001 -0.00002 -0.00003 1.94735 A27 1.83709 0.00000 0.00000 -0.00002 -0.00001 1.83708 A28 1.81663 0.00000 -0.00001 0.00005 0.00004 1.81666 A29 1.95935 0.00000 0.00004 0.00001 0.00004 1.95939 A30 1.95949 0.00000 -0.00005 -0.00002 -0.00007 1.95941 A31 1.72155 0.00001 -0.00001 0.00003 0.00002 1.72157 A32 1.90868 0.00000 0.00001 -0.00001 0.00000 1.90868 A33 1.90871 0.00000 -0.00003 -0.00001 -0.00004 1.90867 A34 1.90871 0.00000 -0.00003 0.00000 -0.00003 1.90868 A35 1.90867 0.00000 0.00000 0.00001 0.00001 1.90868 A36 2.07457 0.00000 0.00005 0.00000 0.00004 2.07461 D1 0.00005 0.00000 -0.00002 0.00000 -0.00003 0.00002 D2 -3.14151 0.00000 -0.00004 -0.00001 -0.00005 -3.14157 D3 -3.14154 0.00000 -0.00002 -0.00003 -0.00005 -3.14158 D4 0.00009 0.00000 -0.00003 -0.00004 -0.00007 0.00002 D5 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D6 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D7 -3.14159 0.00000 -0.00001 0.00001 0.00000 -3.14159 D8 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 D9 -0.00008 0.00000 0.00004 0.00003 0.00007 -0.00002 D10 3.14145 0.00000 0.00008 0.00004 0.00012 3.14157 D11 3.14148 0.00000 0.00005 0.00004 0.00009 3.14157 D12 -0.00018 0.00000 0.00009 0.00005 0.00014 -0.00003 D13 1.01215 0.00000 -0.00009 -0.00004 -0.00013 1.01202 D14 -1.01176 0.00000 -0.00009 -0.00009 -0.00018 -1.01194 D15 -3.14150 0.00000 -0.00003 -0.00004 -0.00007 -3.14157 D16 -2.12941 0.00000 -0.00011 -0.00004 -0.00015 -2.12956 D17 2.12987 0.00000 -0.00011 -0.00009 -0.00020 2.12967 D18 0.00012 0.00000 -0.00004 -0.00005 -0.00009 0.00003 D19 0.00006 0.00000 -0.00002 -0.00004 -0.00006 0.00000 D20 -3.14156 0.00000 -0.00001 -0.00001 -0.00002 -3.14158 D21 -3.14146 0.00000 -0.00006 -0.00005 -0.00012 -3.14158 D22 0.00010 0.00000 -0.00005 -0.00002 -0.00008 0.00002 D23 2.12983 0.00000 -0.00010 -0.00008 -0.00018 2.12965 D24 -2.12939 0.00000 -0.00016 -0.00003 -0.00020 -2.12959 D25 0.00013 0.00000 -0.00009 -0.00003 -0.00012 0.00002 D26 -1.01183 0.00000 -0.00006 -0.00006 -0.00013 -1.01195 D27 1.01213 0.00000 -0.00012 -0.00002 -0.00014 1.01199 D28 -3.14152 0.00000 -0.00005 -0.00002 -0.00006 -3.14159 D29 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 D30 3.14157 0.00000 0.00001 0.00002 0.00002 -3.14159 D31 -3.14156 0.00000 -0.00002 -0.00001 -0.00003 3.14159 D32 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 D33 -0.00003 0.00000 0.00002 0.00001 0.00003 -0.00001 D34 3.14157 0.00000 0.00002 0.00000 0.00002 3.14159 D35 3.14157 0.00000 0.00001 0.00001 0.00002 3.14159 D36 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D37 -0.00005 0.00000 0.00005 0.00000 0.00005 0.00000 D38 -1.99198 0.00000 0.00009 0.00000 0.00008 -1.99189 D39 1.99184 0.00000 0.00004 0.00002 0.00006 1.99190 D40 -2.12190 0.00000 0.00007 0.00004 0.00011 -2.12179 D41 2.16936 0.00000 0.00011 0.00004 0.00014 2.16950 D42 -0.13001 0.00000 0.00006 0.00006 0.00012 -0.12989 D43 2.12164 0.00000 0.00012 0.00001 0.00013 2.12177 D44 0.12971 0.00000 0.00016 0.00000 0.00016 0.12987 D45 -2.16966 0.00000 0.00011 0.00003 0.00014 -2.16952 D46 -0.00004 0.00000 -0.00001 0.00002 0.00002 -0.00002 D47 1.99187 0.00000 -0.00001 0.00002 0.00001 1.99188 D48 -1.99196 0.00000 0.00003 0.00002 0.00005 -1.99191 D49 2.12168 0.00000 0.00005 0.00002 0.00007 2.12175 D50 -2.16960 0.00000 0.00005 0.00002 0.00007 -2.16953 D51 0.12975 0.00000 0.00008 0.00002 0.00010 0.12986 D52 -2.12192 0.00000 0.00003 0.00007 0.00010 -2.12182 D53 -0.13001 0.00000 0.00003 0.00007 0.00009 -0.12992 D54 2.16934 0.00000 0.00006 0.00007 0.00013 2.16947 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000346 0.001800 YES RMS Displacement 0.000093 0.001200 YES Predicted change in Energy=-4.853790D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4023 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0884 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4192 -DE/DX = 0.0 ! ! R5 R(2,13) 1.4905 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3933 -DE/DX = 0.0 ! ! R7 R(3,11) 1.4905 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4023 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0884 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3958 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0894 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0894 -DE/DX = 0.0 ! ! R13 R(11,12) 1.1099 -DE/DX = 0.0 ! ! R14 R(11,16) 1.11 -DE/DX = 0.0 ! ! R15 R(11,17) 1.7795 -DE/DX = 0.0 ! ! R16 R(13,14) 1.11 -DE/DX = 0.0 ! ! R17 R(13,15) 1.1099 -DE/DX = 0.0 ! ! R18 R(13,17) 1.7795 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4464 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.3995 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.4084 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.1921 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.132 -DE/DX = 0.0 ! ! A5 A(1,2,13) 124.444 -DE/DX = 0.0 ! ! A6 A(3,2,13) 115.424 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1318 -DE/DX = 0.0 ! ! A8 A(2,3,11) 115.4233 -DE/DX = 0.0 ! ! A9 A(4,3,11) 124.4449 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.3991 -DE/DX = 0.0 ! ! A11 A(3,4,8) 120.4088 -DE/DX = 0.0 ! ! A12 A(5,4,8) 120.1921 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4686 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.5428 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.9886 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.4691 -DE/DX = 0.0 ! ! A17 A(1,6,10) 119.5424 -DE/DX = 0.0 ! ! A18 A(5,6,10) 119.9885 -DE/DX = 0.0 ! ! A19 A(3,11,12) 111.5757 -DE/DX = 0.0 ! ! A20 A(3,11,16) 111.5708 -DE/DX = 0.0 ! ! A21 A(3,11,17) 105.2579 -DE/DX = 0.0 ! ! A22 A(12,11,16) 104.0888 -DE/DX = 0.0 ! ! A23 A(12,11,17) 112.2685 -DE/DX = 0.0 ! ! A24 A(16,11,17) 112.2628 -DE/DX = 0.0 ! ! A25 A(2,13,14) 111.5724 -DE/DX = 0.0 ! ! A26 A(2,13,15) 111.5766 -DE/DX = 0.0 ! ! A27 A(2,13,17) 105.2574 -DE/DX = 0.0 ! ! A28 A(14,13,15) 104.0851 -DE/DX = 0.0 ! ! A29 A(14,13,17) 112.2626 -DE/DX = 0.0 ! ! A30 A(15,13,17) 112.2704 -DE/DX = 0.0 ! ! A31 A(11,17,13) 98.6374 -DE/DX = 0.0 ! ! A32 A(11,17,18) 109.3595 -DE/DX = 0.0 ! ! A33 A(11,17,19) 109.3611 -DE/DX = 0.0 ! ! A34 A(13,17,18) 109.3611 -DE/DX = 0.0 ! ! A35 A(13,17,19) 109.3589 -DE/DX = 0.0 ! ! A36 A(18,17,19) 118.8642 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0027 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) -179.9955 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.9967 -DE/DX = 0.0 ! ! D4 D(7,1,2,13) 0.0051 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0006 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 180.0002 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -180.0 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.0005 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0048 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) 179.9916 -DE/DX = 0.0 ! ! D11 D(13,2,3,4) 179.9935 -DE/DX = 0.0 ! ! D12 D(13,2,3,11) -0.0101 -DE/DX = 0.0 ! ! D13 D(1,2,13,14) 57.9919 -DE/DX = 0.0 ! ! D14 D(1,2,13,15) -57.9694 -DE/DX = 0.0 ! ! D15 D(1,2,13,17) -179.9947 -DE/DX = 0.0 ! ! D16 D(3,2,13,14) -122.0063 -DE/DX = 0.0 ! ! D17 D(3,2,13,15) 122.0324 -DE/DX = 0.0 ! ! D18 D(3,2,13,17) 0.0071 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 0.0036 -DE/DX = 0.0 ! ! D20 D(2,3,4,8) -179.9983 -DE/DX = 0.0 ! ! D21 D(11,3,4,5) -179.9924 -DE/DX = 0.0 ! ! D22 D(11,3,4,8) 0.0056 -DE/DX = 0.0 ! ! D23 D(2,3,11,12) 122.0304 -DE/DX = 0.0 ! ! D24 D(2,3,11,16) -122.0053 -DE/DX = 0.0 ! ! D25 D(2,3,11,17) 0.0077 -DE/DX = 0.0 ! ! D26 D(4,3,11,12) -57.9734 -DE/DX = 0.0 ! ! D27 D(4,3,11,16) 57.991 -DE/DX = 0.0 ! ! D28 D(4,3,11,17) -179.9961 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0004 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) -180.0011 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) 180.0016 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) 0.0008 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.0018 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 179.9987 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.999 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.0006 -DE/DX = 0.0 ! ! D37 D(3,11,17,13) -0.0029 -DE/DX = 0.0 ! ! D38 D(3,11,17,18) -114.1319 -DE/DX = 0.0 ! ! D39 D(3,11,17,19) 114.1242 -DE/DX = 0.0 ! ! D40 D(12,11,17,13) -121.5759 -DE/DX = 0.0 ! ! D41 D(12,11,17,18) 124.2951 -DE/DX = 0.0 ! ! D42 D(12,11,17,19) -7.4488 -DE/DX = 0.0 ! ! D43 D(16,11,17,13) 121.5608 -DE/DX = 0.0 ! ! D44 D(16,11,17,18) 7.4318 -DE/DX = 0.0 ! ! D45 D(16,11,17,19) -124.3121 -DE/DX = 0.0 ! ! D46 D(2,13,17,11) -0.0021 -DE/DX = 0.0 ! ! D47 D(2,13,17,18) 114.1257 -DE/DX = 0.0 ! ! D48 D(2,13,17,19) -114.131 -DE/DX = 0.0 ! ! D49 D(14,13,17,11) 121.5632 -DE/DX = 0.0 ! ! D50 D(14,13,17,18) -124.309 -DE/DX = 0.0 ! ! D51 D(14,13,17,19) 7.4344 -DE/DX = 0.0 ! ! D52 D(15,13,17,11) -121.5771 -DE/DX = 0.0 ! ! D53 D(15,13,17,18) -7.4493 -DE/DX = 0.0 ! ! D54 D(15,13,17,19) 124.2941 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.661214 1.407336 -0.018475 2 6 0 -0.543000 0.706721 -0.029868 3 6 0 -0.541777 -0.712337 -0.013471 4 6 0 0.663665 -1.410433 0.013982 5 6 0 1.871533 -0.698149 0.025275 6 6 0 1.870317 0.697596 0.009217 7 1 0 0.665526 2.495678 -0.030912 8 1 0 0.669864 -2.498769 0.026615 9 1 0 2.815461 -1.241640 0.046755 10 1 0 2.813296 1.243079 0.018177 11 6 0 -1.887258 -1.353598 -0.027636 12 1 0 -2.006259 -2.033427 -0.896903 13 6 0 -1.889567 1.345177 -0.059058 14 1 0 -2.009657 2.004196 -0.944083 15 1 0 -2.037916 2.024753 0.805869 16 1 0 -2.034389 -2.012876 0.853107 17 16 0 -3.048231 -0.005427 -0.062034 18 8 0 -3.803820 0.008259 1.171293 19 8 0 -3.763653 -0.020641 -1.319065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393242 0.000000 3 C 2.437257 1.419152 0.000000 4 C 2.817957 2.437273 1.393263 0.000000 5 C 2.428961 2.794042 2.413663 1.402292 0.000000 6 C 1.402293 2.413650 2.794033 2.428954 1.395837 7 H 1.088422 2.158913 3.427717 3.906370 3.414402 8 H 3.906374 3.427738 2.158940 1.088427 2.164773 9 H 3.414983 3.883458 3.399241 2.158656 1.089424 10 H 2.158652 3.399222 3.883448 3.414976 2.157622 11 C 3.757333 2.460071 1.490548 2.551895 3.815878 12 H 4.441385 3.225103 2.161120 2.889001 4.203648 13 C 2.551861 1.490544 2.460076 3.757354 4.281141 14 H 2.889039 2.161091 3.224944 4.441197 4.827625 15 H 2.888953 2.161120 3.225121 4.441410 4.827765 16 H 4.441146 3.224917 2.161076 2.889041 4.203575 17 S 3.969607 2.604683 2.604686 3.969633 4.969061 18 O 4.827991 3.544515 3.544552 4.828092 5.832839 19 O 4.828053 3.544529 3.544503 4.828009 5.832803 6 7 8 9 10 6 C 0.000000 7 H 2.164771 0.000000 8 H 3.414401 4.994780 0.000000 9 H 2.157624 4.312285 2.486839 0.000000 10 H 1.089423 2.486831 4.312285 2.484885 0.000000 11 C 4.281135 4.618836 2.802361 4.704640 5.370292 12 H 4.827772 5.329275 2.868983 4.976586 5.899236 13 C 3.815855 2.802311 4.618868 5.370299 4.704605 14 H 4.203591 2.869153 5.329051 5.899066 4.976557 15 H 4.203604 2.868897 5.329311 5.899224 4.976518 16 H 4.827580 5.328986 2.869174 4.976550 5.899017 17 S 4.969047 4.477554 4.477593 5.993575 5.993555 18 O 5.832790 5.254294 5.254458 6.829475 6.829399 19 O 5.832821 5.254410 5.254335 6.829425 6.829455 11 12 13 14 15 11 C 0.000000 12 H 1.109934 0.000000 13 C 2.698959 3.482896 0.000000 14 H 3.482764 4.037901 1.109954 0.000000 15 H 3.482913 4.401052 1.109924 1.750302 0.000000 16 H 1.109956 1.750356 3.482748 4.400838 4.037907 17 S 1.779497 2.428064 1.779506 2.428010 2.428090 18 O 2.639185 3.417183 2.639219 3.417251 2.705217 19 O 2.639209 2.705173 2.639180 2.705010 3.417184 16 17 18 19 16 H 0.000000 17 S 2.428006 0.000000 18 O 2.705017 1.446443 0.000000 19 O 3.417263 1.446439 2.490849 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 -1.903636 1.408976 -0.000047 2 6 0 -0.698663 0.709573 0.000013 3 6 0 -0.698668 -0.709579 0.000017 4 6 0 -1.903666 -1.408980 0.000063 5 6 0 -3.112303 -0.697911 0.000028 6 6 0 -3.112286 0.697927 -0.000046 7 1 0 -1.908883 2.497386 -0.000105 8 1 0 -1.908932 -2.497394 0.000094 9 1 0 -4.055887 -1.242424 0.000045 10 1 0 -4.055856 1.242461 -0.000095 11 6 0 0.647534 -1.349480 -0.000114 12 1 0 0.781237 -2.019115 0.874909 13 6 0 0.647532 1.349479 0.000115 14 1 0 0.781179 2.018786 0.875424 15 1 0 0.781215 2.019141 -0.874877 16 1 0 0.781143 -2.018766 -0.875447 17 16 0 1.807503 -0.000005 -0.000004 18 8 0 2.543107 0.000074 -1.245429 19 8 0 2.543102 -0.000077 1.245420 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275594 0.6758275 0.5999794 ********************************************************************** 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 -1.04469 -1.03176 -0.99816 Alpha occ. eigenvalues -- -0.91464 -0.89281 -0.79312 -0.76058 -0.72277 Alpha occ. eigenvalues -- -0.64535 -0.59844 -0.59574 -0.59535 -0.55559 Alpha occ. eigenvalues -- -0.54855 -0.53902 -0.53413 -0.52354 -0.52252 Alpha occ. eigenvalues -- -0.48035 -0.47609 -0.45929 -0.43302 -0.42816 Alpha occ. eigenvalues -- -0.42112 -0.40654 -0.37287 -0.36102 Alpha virt. eigenvalues -- -0.00755 -0.00747 0.02410 0.07691 0.09668 Alpha virt. eigenvalues -- 0.10709 0.12246 0.13357 0.13876 0.14560 Alpha virt. eigenvalues -- 0.15939 0.16281 0.16476 0.16961 0.17227 Alpha virt. eigenvalues -- 0.17726 0.18793 0.19785 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21494 0.32223 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 -1.04469 -1.03176 -0.99816 1 1 C 1S 0.06679 0.33436 -0.00001 0.13766 0.38407 2 1PX 0.03216 0.01605 0.00000 -0.14982 0.05673 3 1PY -0.02940 -0.13000 0.00000 -0.04886 -0.00718 4 1PZ 0.00000 0.00001 -0.00267 0.00000 0.00000 5 2 C 1S 0.19732 0.37297 0.00000 -0.23069 0.28941 6 1PX 0.06148 -0.09870 0.00000 -0.17685 -0.02741 7 1PY -0.04082 -0.06813 -0.00001 0.04605 0.20382 8 1PZ 0.00000 0.00000 -0.01281 -0.00001 0.00000 9 3 C 1S 0.19732 0.37295 0.00001 -0.23067 -0.28944 10 1PX 0.06148 -0.09870 0.00001 -0.17685 0.02740 11 1PY 0.04083 0.06814 0.00000 -0.04606 0.20381 12 1PZ 0.00000 0.00000 -0.01281 0.00001 0.00001 13 4 C 1S 0.06678 0.33434 0.00000 0.13768 -0.38407 14 1PX 0.03215 0.01605 0.00000 -0.14981 -0.05673 15 1PY 0.02940 0.13000 0.00000 0.04887 -0.00719 16 1PZ 0.00000 -0.00001 -0.00267 0.00000 0.00001 17 5 C 1S 0.03570 0.31603 -0.00001 0.35825 -0.15500 18 1PX 0.02234 0.11103 0.00000 0.02776 -0.07837 19 1PY 0.00805 0.06031 0.00000 0.07516 0.11342 20 1PZ 0.00000 0.00000 -0.00056 0.00000 0.00000 21 6 C 1S 0.03570 0.31604 -0.00001 0.35825 0.15499 22 1PX 0.02234 0.11104 0.00000 0.02776 0.07837 23 1PY -0.00805 -0.06031 0.00000 -0.07517 0.11343 24 1PZ 0.00000 0.00001 -0.00056 0.00000 0.00000 25 7 H 1S 0.01993 0.09571 0.00000 0.03826 0.17245 26 8 H 1S 0.01993 0.09570 0.00000 0.03827 -0.17244 27 9 H 1S 0.00704 0.08880 0.00000 0.13348 -0.06550 28 10 H 1S 0.00704 0.08881 0.00000 0.13348 0.06550 29 11 C 1S 0.24859 0.08741 0.00003 -0.28034 -0.30510 30 1PX 0.03784 -0.09860 0.00000 0.07437 0.07720 31 1PY 0.10563 0.02278 0.00001 -0.06471 0.02097 32 1PZ 0.00001 0.00000 -0.05006 -0.00001 0.00000 33 12 H 1S 0.08549 0.02940 -0.02105 -0.09918 -0.13855 34 13 C 1S 0.24859 0.08742 -0.00001 -0.28035 0.30507 35 1PX 0.03784 -0.09861 0.00000 0.07437 -0.07719 36 1PY -0.10562 -0.02278 0.00000 0.06471 0.02098 37 1PZ -0.00001 0.00000 -0.05006 0.00000 0.00000 38 14 H 1S 0.08549 0.02940 -0.02107 -0.09919 0.13854 39 15 H 1S 0.08549 0.02940 0.02105 -0.09919 0.13855 40 16 H 1S 0.08549 0.02940 0.02108 -0.09919 -0.13855 41 17 S 1S 0.62022 -0.17517 0.00001 0.05210 0.00000 42 1PX 0.05321 -0.13034 0.00000 0.25447 0.00001 43 1PY 0.00000 0.00000 0.00002 0.00000 0.12055 44 1PZ 0.00001 0.00000 -0.45512 -0.00001 0.00000 45 1D 0 0.04020 -0.02980 0.00000 0.04991 0.00000 46 1D+1 0.00000 0.00000 -0.09997 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 48 1D+2 0.01767 -0.00610 0.00000 0.01160 0.00000 49 1D-2 0.00000 0.00000 0.00001 0.00000 -0.01982 50 18 O 1S 0.32658 -0.17537 0.58720 0.24997 0.00003 51 1PX -0.12038 0.03556 -0.13609 -0.01079 0.00000 52 1PY -0.00001 0.00001 -0.00001 -0.00001 0.02788 53 1PZ 0.20520 -0.09352 0.15670 0.09964 0.00001 54 19 O 1S 0.32659 -0.17538 -0.58720 0.24995 -0.00001 55 1PX -0.12038 0.03556 0.13608 -0.01078 0.00000 56 1PY 0.00001 -0.00001 -0.00001 0.00000 0.02788 57 1PZ -0.20520 0.09352 0.15670 -0.09964 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -0.91464 -0.89281 -0.79312 -0.76058 -0.72277 1 1 C 1S -0.29560 -0.16070 0.30737 -0.07736 0.08780 2 1PX 0.13203 -0.17531 -0.02057 -0.32334 -0.06185 3 1PY 0.00997 0.02236 0.18921 0.00581 -0.02923 4 1PZ 0.00001 0.00000 -0.00001 -0.00001 0.00000 5 2 C 1S 0.05265 -0.22497 -0.20014 -0.24559 -0.06336 6 1PX 0.17186 0.19150 -0.07531 0.09794 -0.11082 7 1PY 0.03519 0.05681 0.31934 -0.15749 -0.09853 8 1PZ 0.00002 0.00001 0.00000 0.00001 -0.00001 9 3 C 1S -0.05266 -0.22497 -0.20013 0.24560 -0.06336 10 1PX -0.17185 0.19150 -0.07531 -0.09794 -0.11082 11 1PY 0.03518 -0.05680 -0.31934 -0.15749 0.09853 12 1PZ 0.00002 -0.00001 0.00000 0.00001 0.00001 13 4 C 1S 0.29560 -0.16073 0.30737 0.07736 0.08780 14 1PX -0.13204 -0.17530 -0.02057 0.32334 -0.06183 15 1PY 0.00997 -0.02236 -0.18920 0.00581 0.02923 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.24117 0.32269 -0.09275 -0.28160 -0.06363 18 1PX 0.06918 -0.14487 0.11909 0.05311 0.14105 19 1PY -0.16977 0.12246 -0.19275 0.18928 -0.07427 20 1PZ 0.00001 -0.00001 0.00001 -0.00001 0.00001 21 6 C 1S -0.24115 0.32271 -0.09275 0.28160 -0.06362 22 1PX -0.06919 -0.14486 0.11909 -0.05310 0.14104 23 1PY -0.16977 -0.12244 0.19275 0.18929 0.07427 24 1PZ 0.00001 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0.00001 44 1PZ 0.00001 0.00000 0.00000 0.00002 0.00000 45 1D 0 0.00000 -0.04121 -0.00724 0.00000 -0.01806 46 1D+1 -0.00001 0.00000 0.00000 -0.00001 0.00000 47 1D-1 0.00000 0.00001 0.00000 0.00000 0.00000 48 1D+2 0.00000 -0.02025 -0.01689 0.00000 -0.00974 49 1D-2 -0.03248 0.00000 0.00000 -0.02235 0.00000 50 18 O 1S 0.00001 -0.22332 -0.05095 0.00002 -0.38921 51 1PX 0.00000 -0.03444 -0.00710 0.00001 -0.13480 52 1PY 0.05630 0.00000 0.00000 0.08295 -0.00001 53 1PZ 0.00001 -0.03048 0.00385 0.00000 0.16289 54 19 O 1S -0.00002 -0.22332 -0.05095 0.00000 -0.38921 55 1PX 0.00000 -0.03444 -0.00710 0.00000 -0.13481 56 1PY 0.05630 0.00000 0.00000 0.08295 0.00001 57 1PZ 0.00001 0.03048 -0.00385 0.00001 -0.16289 11 12 13 14 15 O O O O O Eigenvalues -- -0.64535 -0.59844 -0.59574 -0.59535 -0.55559 1 1 C 1S 0.07111 -0.18957 0.00023 -0.02935 -0.02306 2 1PX -0.06021 -0.00757 -0.00018 0.33086 -0.04594 3 1PY 0.29969 -0.21581 0.00021 0.06103 0.37275 4 1PZ -0.00002 0.00017 0.14016 0.00008 -0.00001 5 2 C 1S 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0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 S 1S 1.21565 42 1PX 0.00000 0.65772 43 1PY 0.00000 0.00000 0.67441 44 1PZ 0.00000 0.00000 0.00000 0.63877 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.12833 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+1 0.09426 47 1D-1 0.00000 0.05866 48 1D+2 0.00000 0.00000 0.01415 49 1D-2 0.00000 0.00000 0.00000 0.07361 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.87846 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.72640 52 1PY 0.00000 1.83952 53 1PZ 0.00000 0.00000 1.47982 54 19 O 1S 0.00000 0.00000 0.00000 1.87845 55 1PX 0.00000 0.00000 0.00000 0.00000 1.72640 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.83952 57 1PZ 0.00000 1.47982 Gross orbital populations: 1 1 1 C 1S 1.10634 2 1PX 0.97272 3 1PY 1.07362 4 1PZ 1.01697 5 2 C 1S 1.08286 6 1PX 0.92098 7 1PY 0.94870 8 1PZ 1.00443 9 3 C 1S 1.08286 10 1PX 0.92098 11 1PY 0.94870 12 1PZ 1.00444 13 4 C 1S 1.10634 14 1PX 0.97272 15 1PY 1.07362 16 1PZ 1.01697 17 5 C 1S 1.10575 18 1PX 1.03960 19 1PY 0.99563 20 1PZ 0.99624 21 6 C 1S 1.10575 22 1PX 1.03960 23 1PY 0.99563 24 1PZ 0.99624 25 7 H 1S 0.84247 26 8 H 1S 0.84248 27 9 H 1S 0.84885 28 10 H 1S 0.84886 29 11 C 1S 1.14666 30 1PX 1.15816 31 1PY 1.23314 32 1PZ 1.25915 33 12 H 1S 0.77287 34 13 C 1S 1.14666 35 1PX 1.15816 36 1PY 1.23314 37 1PZ 1.25916 38 14 H 1S 0.77287 39 15 H 1S 0.77288 40 16 H 1S 0.77287 41 17 S 1S 1.21565 42 1PX 0.65772 43 1PY 0.67441 44 1PZ 0.63877 45 1D 0 0.12833 46 1D+1 0.09426 47 1D-1 0.05866 48 1D+2 0.01415 49 1D-2 0.07361 50 18 O 1S 1.87846 51 1PX 1.72640 52 1PY 1.83952 53 1PZ 1.47982 54 19 O 1S 1.87845 55 1PX 1.72640 56 1PY 1.83952 57 1PZ 1.47982 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169645 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956973 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.956978 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169637 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137215 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.137210 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.842475 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.842475 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848854 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848855 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.797124 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772873 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.797127 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772869 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.772875 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772869 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 3.555560 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.924193 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.924192 Mulliken charges: 1 1 C -0.169645 2 C 0.043027 3 C 0.043022 4 C -0.169637 5 C -0.137215 6 C -0.137210 7 H 0.157525 8 H 0.157525 9 H 0.151146 10 H 0.151145 11 C -0.797124 12 H 0.227127 13 C -0.797127 14 H 0.227131 15 H 0.227125 16 H 0.227131 17 S 2.444440 18 O -0.924193 19 O -0.924192 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012120 2 C 0.043027 3 C 0.043022 4 C -0.012113 5 C 0.013931 6 C 0.013935 11 C -0.342866 13 C -0.342872 17 S 2.444440 18 O -0.924193 19 O -0.924192 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5826 Y= 0.0000 Z= 0.0000 Tot= 5.5826 N-N= 3.409533890176D+02 E-N=-6.097488049993D+02 KE=-3.445632780076D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177931 -1.007992 2 O -1.119353 -1.081506 3 O -1.044690 -0.846537 4 O -1.031764 -0.985986 5 O -0.998161 -1.003174 6 O -0.914640 -0.917607 7 O -0.892807 -0.861525 8 O -0.793115 -0.778430 9 O -0.760578 -0.732009 10 O -0.722768 -0.650952 11 O -0.645350 -0.624186 12 O -0.598437 -0.585355 13 O -0.595738 -0.562584 14 O -0.595346 -0.506914 15 O -0.555592 -0.499056 16 O -0.548550 -0.543565 17 O -0.539016 -0.473631 18 O -0.534131 -0.487102 19 O -0.523544 -0.436759 20 O -0.522519 -0.393914 21 O -0.480350 -0.458388 22 O -0.476086 -0.442096 23 O -0.459286 -0.434133 24 O -0.433020 -0.302709 25 O -0.428155 -0.264087 26 O -0.421122 -0.258109 27 O -0.406537 -0.303776 28 O -0.372866 -0.395688 29 O -0.361015 -0.390395 30 V -0.007554 -0.287263 31 V -0.007473 -0.285218 32 V 0.024096 -0.191584 33 V 0.076914 -0.243508 34 V 0.096678 -0.192245 35 V 0.107088 -0.157894 36 V 0.122460 -0.172054 37 V 0.133572 -0.123969 38 V 0.138756 -0.114756 39 V 0.145599 -0.223717 40 V 0.159391 -0.193471 41 V 0.162815 -0.175732 42 V 0.164756 -0.183393 43 V 0.169614 -0.270388 44 V 0.172266 -0.200684 45 V 0.177255 -0.212084 46 V 0.187928 -0.248186 47 V 0.197847 -0.259576 48 V 0.204111 -0.266045 49 V 0.206691 -0.257917 50 V 0.209456 -0.234429 51 V 0.211513 -0.228981 52 V 0.214945 -0.200661 53 V 0.322225 -0.117597 54 V 0.327314 -0.116750 55 V 0.329610 -0.111702 56 V 0.345359 -0.076466 57 V 0.362054 -0.039391 Total kinetic energy from orbitals=-3.445632780076D+01 1|1| IMPERIAL COLLEGE-CHWS-274|FOpt|RPM6|ZDO|C8H8O2S1|JEF15|30-Nov-201 7|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||ex3cheleprod||0,1|C,0.6612140816,1.4073356931,-0.0184751903| C,-0.5430000611,0.7067205448,-0.0298682634|C,-0.5417772587,-0.71233659 3,-0.0134711481|C,0.6636645043,-1.4104328593,0.0139824576|C,1.87153320 95,-0.6981486482,0.0252754246|C,1.8703166358,0.6975956996,0.009216713| H,0.6655257637,2.495678288,-0.0309121491|H,0.6698637901,-2.4987685846, 0.0266152808|H,2.8154613063,-1.2416399634,0.0467552352|H,2.813295913,1 .2430793313,0.0181768862|C,-1.8872575933,-1.3535983254,-0.0276360305|H ,-2.0062594533,-2.0334274199,-0.8969026121|C,-1.8895671904,1.345176501 6,-0.0590579164|H,-2.0096569333,2.0041963174,-0.9440833964|H,-2.037915 9507,2.0247526339,0.805869416|H,-2.0343887289,-2.0128762914,0.85310653 62|S,-3.04823104,-0.0054269865,-0.0620337987|O,-3.8038203534,0.0082590 826,1.1712927951|O,-3.7636525011,-0.0206407606,-1.3190650096||Version= EM64W-G09RevD.01|State=1-A|HF=-0.1016452|RMSD=5.457e-009|RMSF=9.540e-0 06|Dipole=2.1960946,0.0022864,0.035399|PG=C01 [X(C8H8O2S1)]||@ MISERY NO LONGER LOVES COMPANY. NOWADAYS IT INSISTS ON IT. -- BAKER'S LAW Job cpu time: 0 days 0 hours 7 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 30 17:32:22 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3cheleprod.chk" ------------ ex3cheleprod ------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6612140816,1.4073356931,-0.0184751903 C,0,-0.5430000611,0.7067205448,-0.0298682634 C,0,-0.5417772587,-0.712336593,-0.0134711481 C,0,0.6636645043,-1.4104328593,0.0139824576 C,0,1.8715332095,-0.6981486482,0.0252754246 C,0,1.8703166358,0.6975956996,0.009216713 H,0,0.6655257637,2.495678288,-0.0309121491 H,0,0.6698637901,-2.4987685846,0.0266152808 H,0,2.8154613063,-1.2416399634,0.0467552352 H,0,2.813295913,1.2430793313,0.0181768862 C,0,-1.8872575933,-1.3535983254,-0.0276360305 H,0,-2.0062594533,-2.0334274199,-0.8969026121 C,0,-1.8895671904,1.3451765016,-0.0590579164 H,0,-2.0096569333,2.0041963174,-0.9440833964 H,0,-2.0379159507,2.0247526339,0.805869416 H,0,-2.0343887289,-2.0128762914,0.8531065362 S,0,-3.04823104,-0.0054269865,-0.0620337987 O,0,-3.8038203534,0.0082590826,1.1712927951 O,0,-3.7636525011,-0.0206407606,-1.3190650096 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4023 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0884 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4192 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.4905 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3933 calculate D2E/DX2 analytically ! ! R7 R(3,11) 1.4905 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4023 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0884 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3958 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0894 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0894 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.1099 calculate D2E/DX2 analytically ! ! R14 R(11,16) 1.11 calculate D2E/DX2 analytically ! ! R15 R(11,17) 1.7795 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.11 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.1099 calculate D2E/DX2 analytically ! ! R18 R(13,17) 1.7795 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4464 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.3995 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.4084 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.1921 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.132 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 124.444 calculate D2E/DX2 analytically ! ! A6 A(3,2,13) 115.424 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.1318 calculate D2E/DX2 analytically ! ! A8 A(2,3,11) 115.4233 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 124.4449 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.3991 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 120.4088 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 120.1921 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.4686 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 119.5428 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 119.9886 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.4691 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 119.5424 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 119.9885 calculate D2E/DX2 analytically ! ! A19 A(3,11,12) 111.5757 calculate D2E/DX2 analytically ! ! A20 A(3,11,16) 111.5708 calculate D2E/DX2 analytically ! ! A21 A(3,11,17) 105.2579 calculate D2E/DX2 analytically ! ! A22 A(12,11,16) 104.0888 calculate D2E/DX2 analytically ! ! A23 A(12,11,17) 112.2685 calculate D2E/DX2 analytically ! ! A24 A(16,11,17) 112.2628 calculate D2E/DX2 analytically ! ! A25 A(2,13,14) 111.5724 calculate D2E/DX2 analytically ! ! A26 A(2,13,15) 111.5766 calculate D2E/DX2 analytically ! ! A27 A(2,13,17) 105.2574 calculate D2E/DX2 analytically ! ! A28 A(14,13,15) 104.0851 calculate D2E/DX2 analytically ! ! A29 A(14,13,17) 112.2626 calculate D2E/DX2 analytically ! ! A30 A(15,13,17) 112.2704 calculate D2E/DX2 analytically ! ! A31 A(11,17,13) 98.6374 calculate D2E/DX2 analytically ! ! A32 A(11,17,18) 109.3595 calculate D2E/DX2 analytically ! ! A33 A(11,17,19) 109.3611 calculate D2E/DX2 analytically ! ! A34 A(13,17,18) 109.3611 calculate D2E/DX2 analytically ! ! A35 A(13,17,19) 109.3589 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 118.8642 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0027 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,13) -179.9955 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.9967 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,13) 0.0051 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0006 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.9998 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -180.0 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.0005 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0048 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,11) 179.9916 calculate D2E/DX2 analytically ! ! D11 D(13,2,3,4) 179.9935 calculate D2E/DX2 analytically ! ! D12 D(13,2,3,11) -0.0101 calculate D2E/DX2 analytically ! ! D13 D(1,2,13,14) 57.9919 calculate D2E/DX2 analytically ! ! D14 D(1,2,13,15) -57.9694 calculate D2E/DX2 analytically ! ! D15 D(1,2,13,17) -179.9947 calculate D2E/DX2 analytically ! ! D16 D(3,2,13,14) -122.0063 calculate D2E/DX2 analytically ! ! D17 D(3,2,13,15) 122.0324 calculate D2E/DX2 analytically ! ! D18 D(3,2,13,17) 0.0071 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 0.0036 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,8) -179.9983 calculate D2E/DX2 analytically ! ! D21 D(11,3,4,5) -179.9924 calculate D2E/DX2 analytically ! ! D22 D(11,3,4,8) 0.0056 calculate D2E/DX2 analytically ! ! D23 D(2,3,11,12) 122.0304 calculate D2E/DX2 analytically ! ! D24 D(2,3,11,16) -122.0053 calculate D2E/DX2 analytically ! ! D25 D(2,3,11,17) 0.0077 calculate D2E/DX2 analytically ! ! D26 D(4,3,11,12) -57.9734 calculate D2E/DX2 analytically ! ! D27 D(4,3,11,16) 57.991 calculate D2E/DX2 analytically ! ! D28 D(4,3,11,17) -179.9961 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0004 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) 179.9989 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) -179.9984 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) 0.0008 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.0018 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) 179.9987 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 179.999 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) -0.0006 calculate D2E/DX2 analytically ! ! D37 D(3,11,17,13) -0.0029 calculate D2E/DX2 analytically ! ! D38 D(3,11,17,18) -114.1319 calculate D2E/DX2 analytically ! ! D39 D(3,11,17,19) 114.1242 calculate D2E/DX2 analytically ! ! D40 D(12,11,17,13) -121.5759 calculate D2E/DX2 analytically ! ! D41 D(12,11,17,18) 124.2951 calculate D2E/DX2 analytically ! ! D42 D(12,11,17,19) -7.4488 calculate D2E/DX2 analytically ! ! D43 D(16,11,17,13) 121.5608 calculate D2E/DX2 analytically ! ! D44 D(16,11,17,18) 7.4318 calculate D2E/DX2 analytically ! ! D45 D(16,11,17,19) -124.3121 calculate D2E/DX2 analytically ! ! D46 D(2,13,17,11) -0.0021 calculate D2E/DX2 analytically ! ! D47 D(2,13,17,18) 114.1257 calculate D2E/DX2 analytically ! ! D48 D(2,13,17,19) -114.131 calculate D2E/DX2 analytically ! ! D49 D(14,13,17,11) 121.5632 calculate D2E/DX2 analytically ! ! D50 D(14,13,17,18) -124.309 calculate D2E/DX2 analytically ! ! D51 D(14,13,17,19) 7.4344 calculate D2E/DX2 analytically ! ! D52 D(15,13,17,11) -121.5771 calculate D2E/DX2 analytically ! ! D53 D(15,13,17,18) -7.4493 calculate D2E/DX2 analytically ! ! D54 D(15,13,17,19) 124.2941 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 0.661214 1.407336 -0.018475 2 6 0 -0.543000 0.706721 -0.029868 3 6 0 -0.541777 -0.712337 -0.013471 4 6 0 0.663665 -1.410433 0.013982 5 6 0 1.871533 -0.698149 0.025275 6 6 0 1.870317 0.697596 0.009217 7 1 0 0.665526 2.495678 -0.030912 8 1 0 0.669864 -2.498769 0.026615 9 1 0 2.815461 -1.241640 0.046755 10 1 0 2.813296 1.243079 0.018177 11 6 0 -1.887258 -1.353598 -0.027636 12 1 0 -2.006259 -2.033427 -0.896903 13 6 0 -1.889567 1.345177 -0.059058 14 1 0 -2.009657 2.004196 -0.944083 15 1 0 -2.037916 2.024753 0.805869 16 1 0 -2.034389 -2.012876 0.853107 17 16 0 -3.048231 -0.005427 -0.062034 18 8 0 -3.803820 0.008259 1.171293 19 8 0 -3.763653 -0.020641 -1.319065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393242 0.000000 3 C 2.437257 1.419152 0.000000 4 C 2.817957 2.437273 1.393263 0.000000 5 C 2.428961 2.794042 2.413663 1.402292 0.000000 6 C 1.402293 2.413650 2.794033 2.428954 1.395837 7 H 1.088422 2.158913 3.427717 3.906370 3.414402 8 H 3.906374 3.427738 2.158940 1.088427 2.164773 9 H 3.414983 3.883458 3.399241 2.158656 1.089424 10 H 2.158652 3.399222 3.883448 3.414976 2.157622 11 C 3.757333 2.460071 1.490548 2.551895 3.815878 12 H 4.441385 3.225103 2.161120 2.889001 4.203648 13 C 2.551861 1.490544 2.460076 3.757354 4.281141 14 H 2.889039 2.161091 3.224944 4.441197 4.827625 15 H 2.888953 2.161120 3.225121 4.441410 4.827765 16 H 4.441146 3.224917 2.161076 2.889041 4.203575 17 S 3.969607 2.604683 2.604686 3.969633 4.969061 18 O 4.827991 3.544515 3.544552 4.828092 5.832839 19 O 4.828053 3.544529 3.544503 4.828009 5.832803 6 7 8 9 10 6 C 0.000000 7 H 2.164771 0.000000 8 H 3.414401 4.994780 0.000000 9 H 2.157624 4.312285 2.486839 0.000000 10 H 1.089423 2.486831 4.312285 2.484885 0.000000 11 C 4.281135 4.618836 2.802361 4.704640 5.370292 12 H 4.827772 5.329275 2.868983 4.976586 5.899236 13 C 3.815855 2.802311 4.618868 5.370299 4.704605 14 H 4.203591 2.869153 5.329051 5.899066 4.976557 15 H 4.203604 2.868897 5.329311 5.899224 4.976518 16 H 4.827580 5.328986 2.869174 4.976550 5.899017 17 S 4.969047 4.477554 4.477593 5.993575 5.993555 18 O 5.832790 5.254294 5.254458 6.829475 6.829399 19 O 5.832821 5.254410 5.254335 6.829425 6.829455 11 12 13 14 15 11 C 0.000000 12 H 1.109934 0.000000 13 C 2.698959 3.482896 0.000000 14 H 3.482764 4.037901 1.109954 0.000000 15 H 3.482913 4.401052 1.109924 1.750302 0.000000 16 H 1.109956 1.750356 3.482748 4.400838 4.037907 17 S 1.779497 2.428064 1.779506 2.428010 2.428090 18 O 2.639185 3.417183 2.639219 3.417251 2.705217 19 O 2.639209 2.705173 2.639180 2.705010 3.417184 16 17 18 19 16 H 0.000000 17 S 2.428006 0.000000 18 O 2.705017 1.446443 0.000000 19 O 3.417263 1.446439 2.490849 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 -1.903636 1.408976 -0.000047 2 6 0 -0.698663 0.709573 0.000013 3 6 0 -0.698668 -0.709579 0.000017 4 6 0 -1.903666 -1.408980 0.000063 5 6 0 -3.112303 -0.697911 0.000028 6 6 0 -3.112286 0.697927 -0.000046 7 1 0 -1.908883 2.497386 -0.000105 8 1 0 -1.908932 -2.497394 0.000094 9 1 0 -4.055887 -1.242424 0.000045 10 1 0 -4.055856 1.242461 -0.000095 11 6 0 0.647534 -1.349480 -0.000114 12 1 0 0.781237 -2.019115 0.874909 13 6 0 0.647532 1.349479 0.000115 14 1 0 0.781179 2.018786 0.875424 15 1 0 0.781215 2.019141 -0.874877 16 1 0 0.781143 -2.018766 -0.875447 17 16 0 1.807503 -0.000005 -0.000004 18 8 0 2.543107 0.000074 -1.245429 19 8 0 2.543102 -0.000077 1.245420 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275594 0.6758275 0.5999794 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.597349817213 2.662579341701 -0.000089035726 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 -1.320282162578 1.340898846115 0.000024479203 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.320291764444 -1.340910521819 0.000032635093 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -3.597408022533 -2.662586788004 0.000119589271 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 -5.881400876676 -1.318860179619 0.000052054403 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.881367346205 1.318889957564 -0.000086804161 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -3.607265516876 4.719375301064 -0.000197522940 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -3.607358561571 -4.719391086847 0.000178144204 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -7.664515527446 -2.347840561300 0.000085094274 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -7.664456815468 2.347910762016 -0.000180124981 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 1.223662783003 -2.550147262077 -0.000215926422 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 33 - 33 1.476324838674 -3.815574204265 1.653338469461 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C13 Shell 13 SP 6 bf 34 - 37 1.223658166341 2.550145566520 0.000218173852 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H14 Shell 14 S 6 bf 38 - 38 1.476213733076 3.814952430003 1.654312117770 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 1.476282325730 3.815622765388 -1.653278643529 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 1.476146581655 -3.814915112934 -1.654354663841 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S17 Shell 17 SPD 6 bf 41 - 49 3.415685748405 -0.000010081210 -0.000006620139 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O18 Shell 18 SP 6 bf 50 - 53 4.805774930069 0.000140573631 -2.353519578831 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 4.805766471129 -0.000144668138 2.353503586173 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9533890176 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\Ex3\ex3cheleprod.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) = -0.101645193205 A.U. after 2 cycles NFock= 1 Conv=0.61D-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= 47 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 -1.04469 -1.03176 -0.99816 Alpha occ. eigenvalues -- -0.91464 -0.89281 -0.79312 -0.76058 -0.72277 Alpha occ. eigenvalues -- -0.64535 -0.59844 -0.59574 -0.59535 -0.55559 Alpha occ. eigenvalues -- -0.54855 -0.53902 -0.53413 -0.52354 -0.52252 Alpha occ. eigenvalues -- -0.48035 -0.47609 -0.45929 -0.43302 -0.42816 Alpha occ. eigenvalues -- -0.42112 -0.40654 -0.37287 -0.36102 Alpha virt. eigenvalues -- -0.00755 -0.00747 0.02410 0.07691 0.09668 Alpha virt. eigenvalues -- 0.10709 0.12246 0.13357 0.13876 0.14560 Alpha virt. eigenvalues -- 0.15939 0.16281 0.16476 0.16961 0.17227 Alpha virt. eigenvalues -- 0.17726 0.18793 0.19785 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21494 0.32223 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 -1.04469 -1.03176 -0.99816 1 1 C 1S 0.06679 0.33436 -0.00001 0.13766 0.38407 2 1PX 0.03216 0.01605 0.00000 -0.14982 0.05673 3 1PY -0.02940 -0.13000 0.00000 -0.04886 -0.00718 4 1PZ 0.00000 0.00001 -0.00267 0.00000 0.00000 5 2 C 1S 0.19732 0.37297 0.00000 -0.23069 0.28941 6 1PX 0.06148 -0.09870 0.00000 -0.17685 -0.02741 7 1PY -0.04082 -0.06813 -0.00001 0.04605 0.20382 8 1PZ 0.00000 0.00000 -0.01281 -0.00001 0.00000 9 3 C 1S 0.19732 0.37295 0.00001 -0.23067 -0.28944 10 1PX 0.06148 -0.09870 0.00001 -0.17685 0.02740 11 1PY 0.04083 0.06814 0.00000 -0.04606 0.20381 12 1PZ 0.00000 0.00000 -0.01281 0.00001 0.00001 13 4 C 1S 0.06678 0.33434 0.00000 0.13768 -0.38407 14 1PX 0.03215 0.01605 0.00000 -0.14981 -0.05673 15 1PY 0.02940 0.13000 0.00000 0.04887 -0.00719 16 1PZ 0.00000 -0.00001 -0.00267 0.00000 0.00001 17 5 C 1S 0.03570 0.31603 -0.00001 0.35825 -0.15500 18 1PX 0.02234 0.11103 0.00000 0.02776 -0.07837 19 1PY 0.00805 0.06031 0.00000 0.07516 0.11342 20 1PZ 0.00000 0.00000 -0.00056 0.00000 0.00000 21 6 C 1S 0.03570 0.31604 -0.00001 0.35825 0.15499 22 1PX 0.02234 0.11104 0.00000 0.02776 0.07837 23 1PY -0.00805 -0.06031 0.00000 -0.07517 0.11343 24 1PZ 0.00000 0.00001 -0.00056 0.00000 0.00000 25 7 H 1S 0.01993 0.09571 0.00000 0.03826 0.17245 26 8 H 1S 0.01993 0.09570 0.00000 0.03827 -0.17244 27 9 H 1S 0.00704 0.08880 0.00000 0.13348 -0.06550 28 10 H 1S 0.00704 0.08881 0.00000 0.13348 0.06550 29 11 C 1S 0.24859 0.08741 0.00003 -0.28034 -0.30510 30 1PX 0.03784 -0.09860 0.00000 0.07437 0.07720 31 1PY 0.10563 0.02278 0.00001 -0.06471 0.02097 32 1PZ 0.00001 0.00000 -0.05006 -0.00001 0.00000 33 12 H 1S 0.08549 0.02940 -0.02105 -0.09918 -0.13855 34 13 C 1S 0.24859 0.08742 -0.00001 -0.28035 0.30507 35 1PX 0.03784 -0.09861 0.00000 0.07437 -0.07719 36 1PY -0.10562 -0.02278 0.00000 0.06471 0.02098 37 1PZ -0.00001 0.00000 -0.05006 0.00000 0.00000 38 14 H 1S 0.08549 0.02940 -0.02107 -0.09919 0.13854 39 15 H 1S 0.08549 0.02940 0.02105 -0.09919 0.13855 40 16 H 1S 0.08549 0.02940 0.02108 -0.09919 -0.13855 41 17 S 1S 0.62022 -0.17517 0.00001 0.05210 0.00000 42 1PX 0.05321 -0.13034 0.00000 0.25447 0.00001 43 1PY 0.00000 0.00000 0.00002 0.00000 0.12055 44 1PZ 0.00001 0.00000 -0.45512 -0.00001 0.00000 45 1D 0 0.04020 -0.02980 0.00000 0.04991 0.00000 46 1D+1 0.00000 0.00000 -0.09997 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 -0.00001 0.00000 48 1D+2 0.01767 -0.00610 0.00000 0.01160 0.00000 49 1D-2 0.00000 0.00000 0.00001 0.00000 -0.01982 50 18 O 1S 0.32658 -0.17537 0.58720 0.24997 0.00003 51 1PX -0.12038 0.03556 -0.13609 -0.01079 0.00000 52 1PY -0.00001 0.00001 -0.00001 -0.00001 0.02788 53 1PZ 0.20520 -0.09352 0.15670 0.09964 0.00001 54 19 O 1S 0.32659 -0.17538 -0.58720 0.24995 -0.00001 55 1PX -0.12038 0.03556 0.13608 -0.01078 0.00000 56 1PY 0.00001 -0.00001 -0.00001 0.00000 0.02788 57 1PZ -0.20520 0.09352 0.15670 -0.09964 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -0.91464 -0.89281 -0.79312 -0.76058 -0.72277 1 1 C 1S -0.29560 -0.16070 0.30737 -0.07736 0.08780 2 1PX 0.13203 -0.17531 -0.02057 -0.32334 -0.06185 3 1PY 0.00997 0.02236 0.18921 0.00581 -0.02923 4 1PZ 0.00001 0.00000 -0.00001 -0.00001 0.00000 5 2 C 1S 0.05265 -0.22497 -0.20014 -0.24559 -0.06336 6 1PX 0.17186 0.19150 -0.07531 0.09794 -0.11082 7 1PY 0.03519 0.05681 0.31934 -0.15749 -0.09853 8 1PZ 0.00002 0.00001 0.00000 0.00001 -0.00001 9 3 C 1S -0.05266 -0.22497 -0.20013 0.24560 -0.06336 10 1PX -0.17185 0.19150 -0.07531 -0.09794 -0.11082 11 1PY 0.03518 -0.05680 -0.31934 -0.15749 0.09853 12 1PZ 0.00002 -0.00001 0.00000 0.00001 0.00001 13 4 C 1S 0.29560 -0.16073 0.30737 0.07736 0.08780 14 1PX -0.13204 -0.17530 -0.02057 0.32334 -0.06183 15 1PY 0.00997 -0.02236 -0.18920 0.00581 0.02923 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.24117 0.32269 -0.09275 -0.28160 -0.06363 18 1PX 0.06918 -0.14487 0.11909 0.05311 0.14105 19 1PY -0.16977 0.12246 -0.19275 0.18928 -0.07427 20 1PZ 0.00001 -0.00001 0.00001 -0.00001 0.00001 21 6 C 1S -0.24115 0.32271 -0.09275 0.28160 -0.06362 22 1PX -0.06919 -0.14486 0.11909 -0.05310 0.14104 23 1PY -0.16977 -0.12244 0.19275 0.18929 0.07427 24 1PZ 0.00001 0.00000 -0.00001 -0.00001 0.00000 25 7 H 1S -0.12761 -0.05763 0.25066 -0.02974 0.02038 26 8 H 1S 0.12761 -0.05764 0.25066 0.02975 0.02038 27 9 H 1S 0.12169 0.18156 -0.04469 -0.21186 -0.08175 28 10 H 1S -0.12168 0.18158 -0.04469 0.21185 -0.08174 29 11 C 1S -0.38425 0.24469 0.16189 -0.17555 -0.14977 30 1PX -0.02043 0.09928 0.06434 -0.21001 0.18814 31 1PY 0.02815 0.01702 -0.16499 0.04846 0.22169 32 1PZ 0.00001 -0.00001 -0.00001 0.00003 0.00002 33 12 H 1S -0.17969 0.10675 0.13436 -0.11078 -0.13514 34 13 C 1S 0.38427 0.24469 0.16188 0.17556 -0.14975 35 1PX 0.02043 0.09928 0.06434 0.21000 0.18814 36 1PY 0.02816 -0.01701 0.16500 0.04847 -0.22170 37 1PZ 0.00001 0.00001 0.00001 0.00002 -0.00002 38 14 H 1S 0.17970 0.10675 0.13433 0.11079 -0.13511 39 15 H 1S 0.17970 0.10675 0.13436 0.11079 -0.13514 40 16 H 1S -0.17969 0.10675 0.13433 -0.11078 -0.13512 41 17 S 1S 0.00000 0.12758 0.02473 -0.00001 0.39205 42 1PX 0.00000 -0.20992 -0.00848 0.00000 -0.12893 43 1PY 0.20758 0.00000 -0.00001 0.21008 0.00001 44 1PZ 0.00001 0.00000 0.00000 0.00002 0.00000 45 1D 0 0.00000 -0.04121 -0.00724 0.00000 -0.01806 46 1D+1 -0.00001 0.00000 0.00000 -0.00001 0.00000 47 1D-1 0.00000 0.00001 0.00000 0.00000 0.00000 48 1D+2 0.00000 -0.02025 -0.01689 0.00000 -0.00974 49 1D-2 -0.03248 0.00000 0.00000 -0.02235 0.00000 50 18 O 1S 0.00001 -0.22332 -0.05095 0.00002 -0.38921 51 1PX 0.00000 -0.03444 -0.00710 0.00001 -0.13480 52 1PY 0.05630 0.00000 0.00000 0.08295 -0.00001 53 1PZ 0.00001 -0.03048 0.00385 0.00000 0.16289 54 19 O 1S -0.00002 -0.22332 -0.05095 0.00000 -0.38921 55 1PX 0.00000 -0.03444 -0.00710 0.00000 -0.13481 56 1PY 0.05630 0.00000 0.00000 0.08295 0.00001 57 1PZ 0.00001 0.03048 -0.00385 0.00001 -0.16289 11 12 13 14 15 O O O O O Eigenvalues -- -0.64535 -0.59844 -0.59574 -0.59535 -0.55559 1 1 C 1S 0.07111 -0.18957 0.00023 -0.02935 -0.02306 2 1PX -0.06021 -0.00757 -0.00018 0.33086 -0.04594 3 1PY 0.29969 -0.21581 0.00021 0.06103 0.37275 4 1PZ -0.00002 0.00017 0.14016 0.00008 -0.00001 5 2 C 1S 0.06702 0.18957 -0.00025 0.09027 -0.10919 6 1PX 0.20887 0.16464 -0.00011 -0.14148 0.15260 7 1PY -0.02674 0.08512 -0.00019 0.17982 -0.01109 8 1PZ 0.00000 0.00032 0.27424 0.00014 0.00001 9 3 C 1S 0.06702 -0.18958 0.00016 0.09026 0.10920 10 1PX 0.20886 -0.16462 0.00027 -0.14150 -0.15260 11 1PY 0.02675 0.08513 0.00000 -0.17981 -0.01107 12 1PZ 0.00000 0.00033 0.27425 0.00017 0.00005 13 4 C 1S 0.07112 0.18957 -0.00020 -0.02933 0.02305 14 1PX -0.06021 0.00755 -0.00018 0.33086 0.04594 15 1PY -0.29969 -0.21580 0.00027 -0.06106 0.37275 16 1PZ 0.00001 0.00017 0.14016 0.00008 0.00001 17 5 C 1S 0.02046 -0.19510 0.00022 0.00059 0.05040 18 1PX -0.23822 0.16059 -0.00002 -0.31848 0.12787 19 1PY -0.24112 0.10135 -0.00020 0.15402 0.00230 20 1PZ 0.00001 0.00009 0.08118 0.00003 0.00002 21 6 C 1S 0.02046 0.19510 -0.00022 0.00061 -0.05040 22 1PX -0.23821 -0.16056 0.00036 -0.31851 -0.12787 23 1PY 0.24113 0.10135 -0.00002 -0.15400 0.00230 24 1PZ -0.00002 0.00008 0.08118 0.00005 0.00000 25 7 H 1S 0.22663 -0.24505 0.00026 0.02682 0.25639 26 8 H 1S 0.22664 0.24505 -0.00028 0.02684 -0.25639 27 9 H 1S 0.22353 -0.22920 0.00019 0.13612 -0.05311 28 10 H 1S 0.22354 0.22918 -0.00034 0.13614 0.05312 29 11 C 1S -0.09139 -0.03115 0.00008 -0.05939 -0.02787 30 1PX -0.15539 0.31266 -0.00026 -0.07521 0.16512 31 1PY 0.23935 -0.08008 0.00008 -0.12272 0.22397 32 1PZ 0.00003 0.00048 0.45641 0.00031 0.00009 33 12 H 1S -0.14227 0.04361 0.22775 0.01247 -0.08967 34 13 C 1S -0.09139 0.03117 -0.00001 -0.05939 0.02786 35 1PX -0.15539 -0.31265 0.00036 -0.07524 -0.16512 36 1PY -0.23937 -0.08009 -0.00004 0.12271 0.22397 37 1PZ -0.00003 0.00047 0.45636 0.00020 -0.00006 38 14 H 1S -0.14226 -0.04310 0.22782 0.01239 0.08963 39 15 H 1S -0.14228 -0.04360 -0.22772 0.01222 0.08974 40 16 H 1S -0.14225 0.04310 -0.22786 0.01214 -0.08971 41 17 S 1S -0.00400 -0.00001 -0.00006 0.09695 0.00000 42 1PX -0.05858 -0.00001 -0.00012 0.22273 0.00000 43 1PY 0.00001 -0.22148 0.00021 -0.00001 -0.34346 44 1PZ 0.00000 0.00015 0.16705 0.00009 -0.00003 45 1D 0 0.00334 0.00000 -0.00001 0.01831 0.00000 46 1D+1 0.00000 -0.00003 -0.02438 -0.00001 0.00000 47 1D-1 0.00000 0.00000 0.00000 -0.00001 -0.00001 48 1D+2 0.02079 0.00000 -0.00001 0.01944 0.00000 49 1D-2 0.00000 -0.00580 0.00001 0.00000 0.00293 50 18 O 1S 0.04988 0.00021 0.18799 -0.21670 -0.00001 51 1PX -0.00499 0.00017 0.17030 -0.00451 -0.00001 52 1PY 0.00001 -0.16434 0.00018 -0.00002 -0.28696 53 1PZ -0.03615 -0.00012 -0.08932 0.28209 -0.00001 54 19 O 1S 0.04988 -0.00017 -0.18775 -0.21690 0.00001 55 1PX -0.00499 -0.00017 -0.17029 -0.00470 0.00001 56 1PY 0.00000 -0.16435 0.00017 0.00000 -0.28699 57 1PZ 0.03615 -0.00008 -0.08900 -0.28219 -0.00001 16 17 18 19 20 O O O O O Eigenvalues -- -0.54855 -0.53902 -0.53413 -0.52354 -0.52252 1 1 C 1S 0.00000 0.03623 0.03195 0.01222 0.00001 2 1PX 0.00002 0.17990 -0.01603 0.17065 -0.00006 3 1PY 0.00007 0.05049 -0.28751 -0.01815 -0.00001 4 1PZ 0.07019 0.00001 0.00002 0.00003 0.15909 5 2 C 1S 0.00000 -0.06409 -0.05016 0.00465 -0.00001 6 1PX -0.00002 0.02991 -0.20991 -0.29194 0.00005 7 1PY -0.00002 0.31988 -0.02281 -0.10474 0.00002 8 1PZ 0.12909 0.00001 0.00000 0.00002 0.19566 9 3 C 1S 0.00001 -0.06411 0.05012 0.00464 0.00001 10 1PX -0.00008 0.02976 0.20987 -0.29199 0.00008 11 1PY 0.00002 -0.31986 -0.02300 0.10475 -0.00004 12 1PZ -0.12905 -0.00002 -0.00001 0.00007 0.19565 13 4 C 1S 0.00000 0.03625 -0.03192 0.01223 -0.00002 14 1PX 0.00003 0.17989 0.01618 0.17065 -0.00001 15 1PY 0.00005 -0.05028 -0.28756 0.01822 -0.00002 16 1PZ -0.07016 -0.00001 0.00001 0.00004 0.15908 17 5 C 1S 0.00000 0.02236 -0.01817 -0.04701 0.00002 18 1PX -0.00003 0.05563 -0.16796 -0.23339 0.00000 19 1PY -0.00003 0.36919 -0.01420 -0.09815 0.00003 20 1PZ -0.02317 -0.00002 0.00000 0.00004 0.13631 21 6 C 1S -0.00002 0.02234 0.01817 -0.04701 0.00000 22 1PX -0.00008 0.05550 0.16795 -0.23342 0.00009 23 1PY 0.00003 -0.36918 -0.01444 0.09816 -0.00002 24 1PZ 0.02319 0.00002 0.00001 0.00002 0.13631 25 7 H 1S 0.00005 0.05157 -0.18781 -0.00667 -0.00001 26 8 H 1S -0.00004 0.05143 0.18786 -0.00672 0.00001 27 9 H 1S 0.00003 -0.15840 0.10310 0.16168 0.00000 28 10 H 1S 0.00005 -0.15834 -0.10317 0.16170 -0.00007 29 11 C 1S -0.00002 -0.01614 0.00614 -0.00749 0.00000 30 1PX 0.00002 -0.07252 -0.07526 0.32536 -0.00007 31 1PY 0.00003 0.25178 0.39961 -0.02066 0.00001 32 1PZ -0.54824 -0.00003 0.00001 0.00003 0.11769 33 12 H 1S -0.28838 -0.11606 -0.16315 0.03524 0.06232 34 13 C 1S -0.00001 -0.01613 -0.00617 -0.00749 0.00000 35 1PX -0.00003 -0.07257 0.07528 0.32534 -0.00007 36 1PY 0.00000 -0.25205 0.39943 0.02057 -0.00001 37 1PZ 0.54827 0.00003 0.00006 0.00001 0.11769 38 14 H 1S 0.28846 -0.11608 0.16303 0.03518 0.06235 39 15 H 1S -0.28838 -0.11617 0.16305 0.03518 -0.06234 40 16 H 1S 0.28844 -0.11597 -0.16308 0.03519 -0.06236 41 17 S 1S -0.00001 0.04909 0.00002 0.03811 -0.00001 42 1PX 0.00005 -0.23325 -0.00011 -0.26956 0.00006 43 1PY -0.00004 0.00009 -0.24894 0.00003 0.00001 44 1PZ 0.00001 0.00000 0.00001 -0.00006 -0.27787 45 1D 0 0.00001 0.01455 0.00001 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1.83952 57 1PZ 1.47982 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169645 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.956973 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.956978 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169637 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137215 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.137210 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 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0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.797127 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772869 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.772875 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772869 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 3.555560 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.924193 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.924192 Mulliken charges: 1 1 C -0.169645 2 C 0.043027 3 C 0.043022 4 C -0.169637 5 C -0.137215 6 C -0.137210 7 H 0.157525 8 H 0.157525 9 H 0.151146 10 H 0.151145 11 C -0.797124 12 H 0.227127 13 C -0.797127 14 H 0.227131 15 H 0.227125 16 H 0.227131 17 S 2.444440 18 O -0.924193 19 O -0.924192 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012120 2 C 0.043027 3 C 0.043022 4 C -0.012113 5 C 0.013931 6 C 0.013935 11 C -0.342866 13 C -0.342872 17 S 2.444440 18 O -0.924193 19 O -0.924192 APT charges: 1 1 C -0.190045 2 C 0.135117 3 C 0.135104 4 C -0.190031 5 C -0.187377 6 C -0.187370 7 H 0.187808 8 H 0.187808 9 H 0.190319 10 H 0.190318 11 C -1.152595 12 H 0.271849 13 C -1.152601 14 H 0.271841 15 H 0.271849 16 H 0.271839 17 S 3.461485 18 O -1.257617 19 O -1.257617 Sum of APT charges = 0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.002237 2 C 0.135117 3 C 0.135104 4 C -0.002224 5 C 0.002943 6 C 0.002948 11 C -0.608907 13 C -0.608911 17 S 3.461485 18 O -1.257617 19 O -1.257617 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5826 Y= 0.0000 Z= 0.0000 Tot= 5.5826 N-N= 3.409533890176D+02 E-N=-6.097488049867D+02 KE=-3.445632780105D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177931 -1.007992 2 O -1.119353 -1.081506 3 O -1.044690 -0.846537 4 O -1.031764 -0.985986 5 O -0.998161 -1.003174 6 O -0.914640 -0.917607 7 O -0.892807 -0.861525 8 O -0.793115 -0.778430 9 O -0.760578 -0.732009 10 O -0.722768 -0.650952 11 O -0.645350 -0.624186 12 O -0.598437 -0.585355 13 O -0.595738 -0.562584 14 O -0.595346 -0.506914 15 O -0.555592 -0.499056 16 O -0.548550 -0.543565 17 O -0.539016 -0.473631 18 O -0.534131 -0.487102 19 O -0.523544 -0.436759 20 O -0.522519 -0.393914 21 O -0.480350 -0.458388 22 O -0.476086 -0.442096 23 O -0.459286 -0.434133 24 O -0.433020 -0.302709 25 O -0.428155 -0.264087 26 O -0.421122 -0.258109 27 O -0.406537 -0.303776 28 O -0.372866 -0.395688 29 O -0.361015 -0.390395 30 V -0.007554 -0.287263 31 V -0.007473 -0.285218 32 V 0.024096 -0.191584 33 V 0.076914 -0.243508 34 V 0.096678 -0.192245 35 V 0.107088 -0.157894 36 V 0.122460 -0.172054 37 V 0.133572 -0.123969 38 V 0.138756 -0.114756 39 V 0.145599 -0.223717 40 V 0.159391 -0.193471 41 V 0.162815 -0.175732 42 V 0.164756 -0.183393 43 V 0.169614 -0.270388 44 V 0.172266 -0.200684 45 V 0.177255 -0.212084 46 V 0.187928 -0.248186 47 V 0.197847 -0.259576 48 V 0.204111 -0.266045 49 V 0.206691 -0.257917 50 V 0.209456 -0.234429 51 V 0.211513 -0.228981 52 V 0.214945 -0.200661 53 V 0.322225 -0.117597 54 V 0.327314 -0.116750 55 V 0.329610 -0.111702 56 V 0.345359 -0.076466 57 V 0.362054 -0.039391 Total kinetic energy from orbitals=-3.445632780105D+01 Exact polarizability: 112.849 0.000 89.452 0.001 -0.001 42.431 Approx polarizability: 83.515 0.000 79.042 0.001 -0.002 32.955 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 --- -2.6413 -1.1115 -0.1685 -0.0094 0.4010 0.9879 Low frequencies --- 51.5810 127.8589 230.3954 Diagonal vibrational polarizability: 47.8201764 41.0207304 108.7871243 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 -- 51.5809 127.8589 230.3954 Red. masses -- 5.0467 3.8458 3.5025 Frc consts -- 0.0079 0.0370 0.1095 IR Inten -- 7.7765 0.0000 12.2109 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.00 0.00 -0.22 0.00 0.00 0.16 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 -0.11 0.00 0.00 0.04 0.00 0.00 0.20 4 6 0.00 0.00 0.03 0.00 0.00 0.22 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 0.17 0.00 0.00 -0.15 0.00 0.00 -0.16 7 1 0.00 0.00 0.03 0.00 0.00 -0.39 0.00 0.00 0.27 8 1 0.00 0.00 0.03 0.00 0.00 0.39 0.00 0.00 0.27 9 1 0.00 0.00 0.28 0.00 0.00 0.29 0.00 0.00 -0.41 10 1 0.00 0.00 0.28 0.00 0.00 -0.29 0.00 0.00 -0.41 11 6 0.00 0.00 -0.22 0.00 0.00 -0.12 0.00 0.00 -0.07 12 1 0.01 -0.14 -0.33 0.07 -0.13 -0.23 0.15 -0.13 -0.19 13 6 0.00 0.00 -0.22 0.00 0.00 0.12 0.00 0.00 -0.07 14 1 0.01 0.14 -0.33 -0.07 -0.13 0.23 0.15 0.13 -0.19 15 1 -0.01 -0.14 -0.33 0.07 0.13 0.23 -0.15 -0.13 -0.19 16 1 -0.01 0.14 -0.33 -0.07 0.13 -0.23 -0.15 0.13 -0.19 17 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 18 8 0.23 0.00 0.13 0.00 0.18 0.00 0.08 0.00 -0.01 19 8 -0.23 0.00 0.13 0.00 -0.18 0.00 -0.08 0.00 -0.01 4 5 6 A A A Frequencies -- 263.4003 298.7451 299.2793 Red. masses -- 3.2577 10.8266 5.8767 Frc consts -- 0.1332 0.5693 0.3101 IR Inten -- 0.0000 13.1201 20.9322 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.21 0.03 0.00 -0.16 0.04 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 0.03 0.17 -0.01 0.00 0.03 0.25 0.00 4 6 0.00 0.00 -0.02 0.21 -0.03 0.00 0.16 0.04 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 0.04 0.24 0.00 0.00 -0.07 -0.16 0.00 7 1 0.00 0.00 0.03 0.21 0.03 0.00 -0.37 0.04 0.00 8 1 0.00 0.00 -0.03 0.21 -0.03 0.00 0.37 0.04 0.00 9 1 0.00 0.00 -0.09 0.22 0.02 0.00 0.14 -0.28 0.00 10 1 0.00 0.00 0.09 0.22 -0.02 0.00 -0.14 -0.28 0.00 11 6 0.00 0.00 0.18 0.08 -0.12 0.00 -0.05 0.16 0.00 12 1 -0.03 0.24 0.38 0.10 -0.11 0.00 -0.10 0.13 0.00 13 6 0.00 0.00 -0.18 0.08 0.12 0.00 0.05 0.16 0.00 14 1 0.03 0.24 -0.38 0.10 0.11 0.00 0.10 0.13 0.00 15 1 -0.03 -0.24 -0.38 0.10 0.11 0.00 0.10 0.13 0.00 16 1 0.03 -0.24 0.38 0.10 -0.11 0.00 -0.10 0.13 0.00 17 16 0.00 0.00 0.00 -0.14 0.00 0.00 0.00 0.01 0.00 18 8 0.00 0.22 0.00 -0.42 0.00 -0.16 0.00 -0.23 0.00 19 8 0.00 -0.22 0.00 -0.42 0.00 0.16 0.00 -0.23 0.00 7 8 9 A A A Frequencies -- 324.9388 404.0081 450.0189 Red. masses -- 2.6821 2.5577 6.7349 Frc consts -- 0.1669 0.2460 0.8036 IR Inten -- 7.9693 14.2691 151.1716 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 -0.17 0.11 -0.08 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 0.20 -0.02 -0.18 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 -0.17 -0.11 -0.08 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 0.05 0.05 0.05 0.00 7 1 0.00 0.00 -0.03 0.00 0.00 -0.57 0.23 -0.08 0.00 8 1 0.00 0.00 -0.03 0.00 0.00 -0.57 -0.23 -0.08 0.00 9 1 0.00 0.00 0.04 0.00 0.00 0.12 -0.11 0.15 0.00 10 1 0.00 0.00 0.04 0.00 0.00 0.12 0.11 0.15 0.00 11 6 0.00 0.00 0.11 0.00 0.00 0.00 0.09 0.13 0.00 12 1 0.01 0.30 0.36 0.13 -0.12 -0.12 0.30 0.17 0.00 13 6 0.00 0.00 0.11 0.00 0.00 0.00 -0.09 0.13 0.00 14 1 0.01 -0.30 0.36 0.13 0.12 -0.12 -0.30 0.17 0.00 15 1 -0.01 0.30 0.36 -0.13 -0.12 -0.12 -0.30 0.17 0.00 16 1 -0.01 -0.30 0.36 -0.13 0.12 -0.12 0.30 0.17 0.00 17 16 0.00 0.00 -0.12 0.00 0.00 -0.01 0.00 0.27 0.00 18 8 0.17 0.00 -0.02 0.02 0.00 -0.01 0.00 -0.23 0.00 19 8 -0.17 0.00 -0.02 -0.02 0.00 -0.01 0.00 -0.23 0.00 10 11 12 A A A Frequencies -- 454.9570 495.8785 535.1927 Red. masses -- 2.3523 12.6012 6.0899 Frc consts -- 0.2869 1.8256 1.0277 IR Inten -- 0.0000 151.6258 0.4660 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 -0.13 -0.16 0.00 -0.18 0.10 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 -0.13 0.01 0.01 0.00 0.22 -0.05 0.00 4 6 0.00 0.00 -0.09 -0.13 0.16 0.00 0.18 0.10 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 -0.19 -0.25 0.00 0.00 -0.20 0.17 0.00 7 1 0.00 0.00 0.20 -0.14 -0.15 0.00 -0.04 0.10 0.00 8 1 0.00 0.00 -0.20 -0.14 0.15 0.00 0.04 0.10 0.00 9 1 0.00 0.00 0.56 -0.19 -0.09 0.00 0.28 0.00 0.00 10 1 0.00 0.00 -0.56 -0.19 0.09 0.00 -0.28 0.00 0.00 11 6 0.00 0.00 0.00 0.12 0.11 0.00 0.23 -0.11 0.00 12 1 -0.10 0.13 0.13 0.09 0.15 0.02 0.27 -0.12 -0.01 13 6 0.00 0.00 0.00 0.12 -0.11 0.00 -0.23 -0.11 0.00 14 1 0.10 0.13 -0.13 0.09 -0.15 0.02 -0.27 -0.12 0.01 15 1 -0.10 -0.13 -0.13 0.09 -0.15 -0.02 -0.27 -0.12 -0.01 16 1 0.10 -0.13 0.13 0.09 0.15 -0.02 0.27 -0.12 0.01 17 16 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.01 0.00 18 8 0.00 0.00 0.00 -0.17 0.00 -0.36 0.00 -0.06 0.00 19 8 0.00 0.00 0.00 -0.17 0.00 0.36 0.00 -0.06 0.00 13 14 15 A A A Frequencies -- 586.9506 637.9565 796.5488 Red. masses -- 6.5186 2.5557 1.1838 Frc consts -- 1.3231 0.6128 0.4425 IR Inten -- 22.9864 0.0000 43.6989 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.31 0.00 0.00 0.00 0.10 0.00 0.00 0.05 2 6 -0.18 0.00 0.00 0.00 0.00 -0.23 0.00 0.00 -0.02 3 6 -0.18 0.00 0.00 0.00 0.00 0.23 0.00 0.00 -0.02 4 6 0.00 -0.31 0.00 0.00 0.00 -0.10 0.00 0.00 0.05 5 6 0.20 -0.02 0.00 0.00 0.00 0.08 0.00 0.00 0.06 6 6 0.20 0.02 0.00 0.00 0.00 -0.08 0.00 0.00 0.06 7 1 0.01 0.29 0.00 0.00 0.00 0.41 0.00 0.00 -0.39 8 1 0.01 -0.29 0.00 0.00 0.00 -0.41 0.00 0.00 -0.39 9 1 0.08 0.17 0.00 0.00 0.00 0.23 0.00 0.00 -0.56 10 1 0.08 -0.17 0.00 0.00 0.00 -0.23 0.00 0.00 -0.56 11 6 -0.11 0.20 0.00 0.00 0.00 0.06 0.00 0.00 -0.04 12 1 -0.16 0.21 0.02 0.18 -0.22 -0.15 -0.06 0.09 0.06 13 6 -0.11 -0.20 0.00 0.00 0.00 -0.06 0.00 0.00 -0.04 14 1 -0.16 -0.21 0.02 -0.18 -0.22 0.15 -0.06 -0.09 0.06 15 1 -0.16 -0.21 -0.02 0.18 0.22 0.15 0.06 0.09 0.06 16 1 -0.16 0.21 -0.02 -0.18 0.22 -0.15 0.06 -0.09 0.06 17 16 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 -0.09 0.00 0.01 0.00 -0.01 0.00 0.01 19 8 -0.01 0.00 0.09 0.00 -0.01 0.00 0.01 0.00 0.01 16 17 18 A A A Frequencies -- 797.9211 824.5997 850.0656 Red. masses -- 4.5347 5.8579 6.3761 Frc consts -- 1.7011 2.3468 2.7146 IR Inten -- 38.4233 11.9955 198.6602 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 0.00 0.05 0.24 0.00 0.05 -0.01 0.00 2 6 0.01 -0.01 0.00 -0.09 0.05 0.00 0.00 -0.02 0.00 3 6 0.01 0.01 0.00 0.09 0.05 0.00 0.00 -0.02 0.00 4 6 0.03 0.06 0.00 -0.05 0.24 0.00 -0.05 -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 -0.01 0.00 0.28 -0.17 0.00 0.08 -0.01 0.00 7 1 0.04 -0.06 0.00 -0.15 0.22 0.00 0.10 -0.01 0.00 8 1 0.04 0.06 0.00 0.15 0.22 0.00 -0.10 -0.01 0.00 9 1 0.01 -0.06 0.00 -0.30 -0.08 0.00 -0.13 0.09 0.00 10 1 0.01 0.06 0.00 0.30 -0.08 0.00 0.13 0.09 0.00 11 6 0.15 0.32 0.00 0.13 -0.14 0.00 0.24 0.30 0.00 12 1 0.26 0.32 0.02 0.20 -0.13 -0.02 0.25 0.27 0.03 13 6 0.15 -0.32 0.00 -0.13 -0.14 0.00 -0.24 0.30 0.00 14 1 0.26 -0.32 0.02 -0.20 -0.13 0.02 -0.25 0.27 -0.03 15 1 0.26 -0.32 -0.02 -0.20 -0.13 -0.02 -0.25 0.27 0.03 16 1 0.26 0.32 -0.02 0.20 -0.13 0.02 0.25 0.27 -0.03 17 16 -0.12 0.00 0.00 0.00 0.04 0.00 0.00 -0.25 0.00 18 8 -0.04 0.00 0.07 0.00 -0.02 0.00 0.00 0.02 0.00 19 8 -0.04 0.00 -0.07 0.00 -0.02 0.00 0.00 0.02 0.00 19 20 21 A A A Frequencies -- 874.6252 885.0933 900.1986 Red. masses -- 1.4866 2.9394 1.8409 Frc consts -- 0.6700 1.3567 0.8789 IR Inten -- 0.0000 11.8269 61.7390 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 -0.08 0.17 0.00 0.00 0.00 -0.02 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 -0.03 -0.11 0.00 0.00 0.00 -0.05 4 6 0.00 0.00 -0.06 -0.08 -0.17 0.00 0.00 0.00 -0.02 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 0.03 -0.06 0.00 0.00 0.00 0.00 0.05 7 1 0.00 0.00 -0.42 -0.26 0.16 0.00 0.00 0.00 0.07 8 1 0.00 0.00 0.42 -0.26 -0.16 0.00 0.00 0.00 0.07 9 1 0.00 0.00 0.18 -0.13 0.10 0.00 0.00 0.00 -0.29 10 1 0.00 0.00 -0.18 -0.13 -0.10 0.00 0.00 0.00 -0.29 11 6 0.00 0.00 0.12 0.17 -0.08 0.00 0.00 0.00 0.15 12 1 -0.07 -0.32 -0.16 0.37 -0.08 -0.03 -0.06 -0.39 -0.18 13 6 0.00 0.00 -0.12 0.17 0.08 0.00 0.00 0.00 0.15 14 1 0.07 -0.32 0.16 0.37 0.08 -0.03 -0.06 0.39 -0.18 15 1 -0.07 0.32 0.16 0.37 0.08 0.03 0.06 -0.39 -0.18 16 1 0.06 0.32 -0.16 0.37 -0.08 0.03 0.06 0.39 -0.18 17 16 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.01 0.00 0.00 0.00 0.00 0.06 0.00 -0.06 19 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.06 0.00 -0.06 22 23 24 A A A Frequencies -- 913.2308 956.4800 983.6304 Red. masses -- 1.4437 1.4838 1.6450 Frc consts -- 0.7094 0.7998 0.9377 IR Inten -- 0.0000 1.9711 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.00 0.00 -0.08 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 -0.07 0.00 0.00 0.03 0.00 0.00 -0.01 4 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.00 0.00 0.08 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 -0.05 0.00 0.00 0.07 0.00 0.00 0.15 7 1 0.00 0.00 0.47 0.00 0.00 0.52 0.00 0.00 0.32 8 1 0.00 0.00 -0.47 0.00 0.00 0.52 0.00 0.00 -0.32 9 1 0.00 0.00 -0.32 0.00 0.00 -0.36 0.00 0.00 0.60 10 1 0.00 0.00 0.32 0.00 0.00 -0.36 0.00 0.00 -0.60 11 6 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 0.00 12 1 -0.16 -0.21 -0.09 0.17 0.10 0.03 -0.07 -0.02 0.00 13 6 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 0.00 14 1 0.16 -0.21 0.09 0.17 -0.10 0.03 0.07 -0.02 0.00 15 1 -0.16 0.21 0.09 -0.17 0.10 0.03 -0.07 0.02 0.00 16 1 0.16 0.21 -0.09 -0.17 -0.10 0.03 0.07 0.02 0.00 17 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 8 0.00 0.01 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 19 8 0.00 -0.01 0.00 0.02 0.00 0.03 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1028.4604 1036.0653 1052.4042 Red. masses -- 15.5994 1.2136 1.1908 Frc consts -- 9.7215 0.7676 0.7770 IR Inten -- 438.2848 93.1816 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 0.00 0.00 0.00 -0.03 0.00 0.00 0.02 2 6 0.03 -0.05 0.00 0.00 0.00 0.06 0.00 0.00 -0.08 3 6 0.03 0.05 0.00 0.00 0.00 0.06 0.00 0.00 0.08 4 6 -0.08 -0.04 0.00 0.00 0.00 -0.03 0.00 0.00 -0.02 5 6 0.01 -0.06 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 6 0.01 0.06 0.00 0.00 0.00 0.01 0.00 0.00 0.00 7 1 0.03 0.04 0.00 0.00 0.00 0.16 0.00 0.00 -0.08 8 1 0.03 -0.04 0.00 0.00 0.00 0.16 0.00 0.00 0.08 9 1 -0.10 0.14 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 10 1 -0.10 -0.14 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 11 6 0.03 -0.03 0.00 0.00 0.00 -0.04 0.00 0.00 -0.04 12 1 -0.11 0.07 0.05 -0.48 0.00 0.05 -0.49 -0.02 0.04 13 6 0.03 0.03 0.00 0.00 0.00 -0.04 0.00 0.00 0.04 14 1 -0.11 -0.07 0.05 -0.48 0.00 0.05 0.49 -0.02 -0.04 15 1 -0.11 -0.07 -0.05 0.48 0.00 0.05 -0.49 0.02 -0.04 16 1 -0.11 0.07 -0.05 0.48 0.00 0.05 0.49 0.02 0.04 17 16 0.35 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 18 8 -0.32 0.00 0.50 0.02 0.00 -0.03 0.00 0.00 0.00 19 8 -0.32 0.00 -0.50 -0.02 0.00 -0.03 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1076.2319 1136.9519 1146.4592 Red. masses -- 3.4472 1.4862 1.5242 Frc consts -- 2.3525 1.1319 1.1804 IR Inten -- 76.9610 16.5500 7.7199 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.01 0.00 0.06 0.07 0.00 -0.01 -0.10 0.00 2 6 -0.06 0.18 0.00 -0.02 0.01 0.00 0.02 0.09 0.00 3 6 -0.06 -0.18 0.00 -0.02 -0.01 0.00 -0.02 0.09 0.00 4 6 0.18 0.01 0.00 0.06 -0.07 0.00 0.01 -0.10 0.00 5 6 -0.06 0.18 0.00 -0.10 -0.05 0.00 -0.01 0.03 0.00 6 6 -0.06 -0.18 0.00 -0.10 0.05 0.00 0.01 0.03 0.00 7 1 -0.49 -0.02 0.00 0.55 0.07 0.00 -0.37 -0.09 0.00 8 1 -0.49 0.02 0.00 0.55 -0.07 0.00 0.37 -0.09 0.00 9 1 0.23 -0.31 0.00 0.11 -0.40 0.00 -0.27 0.48 0.00 10 1 0.23 0.31 0.00 0.11 0.40 0.00 0.27 0.48 0.00 11 6 -0.07 0.01 0.00 0.00 -0.01 0.00 0.05 -0.04 0.00 12 1 0.00 0.03 0.01 0.03 0.01 0.01 0.08 -0.08 -0.05 13 6 -0.07 -0.01 0.00 0.00 0.01 0.00 -0.05 -0.04 0.00 14 1 0.00 -0.03 0.01 0.03 -0.01 0.01 -0.08 -0.08 0.05 15 1 0.00 -0.03 -0.01 0.03 -0.01 -0.01 -0.08 -0.08 -0.05 16 1 0.00 0.03 -0.01 0.03 0.01 -0.01 0.08 -0.08 0.05 17 16 0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 18 8 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1185.7106 1204.2231 1209.1082 Red. masses -- 6.3954 1.1304 1.1623 Frc consts -- 5.2975 0.9658 1.0012 IR Inten -- 627.7400 130.7630 29.9153 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 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 -0.02 -0.01 0.00 0.01 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -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 -0.01 0.01 0.00 -0.01 0.02 0.00 7 1 0.00 0.00 0.01 -0.24 0.01 0.00 -0.11 0.01 0.00 8 1 0.00 0.00 0.01 0.24 0.01 0.00 -0.11 -0.01 0.00 9 1 0.00 0.00 0.00 0.02 -0.02 0.00 0.07 -0.16 0.00 10 1 0.00 0.00 0.00 -0.02 -0.02 0.00 0.07 0.16 0.00 11 6 0.00 0.00 -0.07 -0.04 -0.06 0.00 0.05 0.06 0.00 12 1 0.33 0.26 0.09 0.18 0.34 0.26 -0.19 -0.35 -0.27 13 6 0.00 0.00 -0.07 0.04 -0.06 0.00 0.05 -0.06 0.00 14 1 0.33 -0.26 0.09 -0.18 0.34 -0.26 -0.19 0.34 -0.27 15 1 -0.33 0.26 0.09 -0.18 0.34 0.26 -0.19 0.34 0.27 16 1 -0.33 -0.26 0.09 0.18 0.34 -0.26 -0.19 -0.35 0.27 17 16 0.00 0.00 0.30 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1219.2420 1232.4228 1246.5006 Red. masses -- 1.1973 1.2287 1.3708 Frc consts -- 1.0487 1.0995 1.2549 IR Inten -- 55.8068 119.8852 291.3917 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 0.05 -0.02 0.00 -0.05 -0.04 0.00 2 6 0.07 0.03 0.00 -0.02 0.03 0.00 -0.03 -0.03 0.00 3 6 -0.07 0.03 0.00 -0.02 -0.03 0.00 -0.03 0.03 0.00 4 6 -0.03 0.00 0.00 0.05 0.02 0.00 -0.05 0.04 0.00 5 6 0.02 0.01 0.00 -0.02 0.05 0.00 0.06 -0.02 0.00 6 6 -0.02 0.01 0.00 -0.02 -0.05 0.00 0.06 0.02 0.00 7 1 -0.05 0.00 0.00 0.31 -0.02 0.00 -0.05 -0.04 0.00 8 1 0.05 0.00 0.00 0.31 0.02 0.00 -0.05 0.04 0.00 9 1 0.15 -0.22 0.00 -0.25 0.44 0.00 0.21 -0.27 0.00 10 1 -0.15 -0.22 0.00 -0.25 -0.44 0.00 0.21 0.27 0.00 11 6 -0.04 0.00 0.00 -0.04 0.03 0.00 -0.08 0.00 0.00 12 1 0.39 -0.14 -0.18 0.14 -0.16 -0.16 0.39 -0.09 -0.15 13 6 0.04 0.00 0.00 -0.04 -0.03 0.00 -0.08 0.00 0.00 14 1 -0.40 -0.14 0.18 0.14 0.16 -0.16 0.39 0.09 -0.15 15 1 -0.40 -0.14 -0.18 0.14 0.16 0.16 0.39 0.09 0.15 16 1 0.40 -0.14 0.18 0.14 -0.16 0.16 0.39 -0.09 0.15 17 16 0.00 -0.01 0.00 0.01 0.00 0.00 0.02 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1256.0989 1288.6330 1374.3049 Red. masses -- 1.9387 1.5777 3.9682 Frc consts -- 1.8023 1.5436 4.4158 IR Inten -- 51.9120 0.2394 58.2057 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 0.00 0.07 -0.01 0.00 0.09 0.10 0.00 2 6 -0.06 -0.14 0.00 0.07 0.00 0.00 0.22 0.00 0.00 3 6 0.06 -0.14 0.00 -0.07 0.00 0.00 0.22 0.00 0.00 4 6 0.02 0.05 0.00 -0.07 -0.01 0.00 0.09 -0.10 0.00 5 6 -0.01 0.01 0.00 -0.01 0.05 0.00 -0.11 -0.17 0.00 6 6 0.01 0.01 0.00 0.01 0.05 0.00 -0.11 0.17 0.00 7 1 -0.62 0.04 0.00 -0.42 -0.01 0.00 -0.48 0.09 0.00 8 1 0.62 0.04 0.00 0.42 -0.01 0.00 -0.48 -0.09 0.00 9 1 -0.06 0.11 0.00 0.24 -0.38 0.00 -0.25 0.10 0.00 10 1 0.06 0.11 0.00 -0.24 -0.38 0.00 -0.25 -0.10 0.00 11 6 -0.09 0.08 0.00 0.11 -0.02 0.00 -0.16 0.05 0.00 12 1 -0.03 -0.11 -0.13 -0.22 -0.04 0.02 0.15 0.04 -0.04 13 6 0.09 0.08 0.00 -0.11 -0.02 0.00 -0.16 -0.05 0.00 14 1 0.03 -0.11 0.13 0.22 -0.04 -0.02 0.15 -0.04 -0.04 15 1 0.03 -0.11 -0.13 0.22 -0.04 0.02 0.15 -0.04 0.04 16 1 -0.03 -0.11 0.13 -0.22 -0.04 -0.02 0.15 0.04 0.04 17 16 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 19 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 40 41 42 A A A Frequencies -- 1498.4527 1519.2616 1641.9847 Red. masses -- 5.1529 5.5937 10.3503 Frc consts -- 6.8169 7.6070 16.4416 IR Inten -- 6.2171 78.4004 0.7315 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.19 0.00 -0.23 0.01 0.00 -0.07 0.21 0.00 2 6 0.21 -0.07 0.00 0.22 0.29 0.00 0.21 -0.34 0.00 3 6 -0.21 -0.07 0.00 0.22 -0.29 0.00 0.21 0.34 0.00 4 6 -0.07 0.19 0.00 -0.23 -0.01 0.00 -0.08 -0.21 0.00 5 6 0.25 -0.17 0.00 0.06 0.07 0.00 -0.11 0.45 0.00 6 6 -0.25 -0.17 0.00 0.06 -0.07 0.00 -0.11 -0.45 0.00 7 1 -0.01 0.16 0.00 0.46 0.03 0.00 0.08 0.12 0.00 8 1 0.01 0.16 0.00 0.46 -0.03 0.00 0.08 -0.12 0.00 9 1 -0.17 0.50 0.00 0.16 -0.14 0.00 0.15 -0.11 0.00 10 1 0.17 0.50 0.00 0.16 0.14 0.00 0.15 0.11 0.00 11 6 0.08 -0.01 0.00 -0.08 0.07 0.00 -0.05 0.00 0.00 12 1 -0.05 -0.03 -0.01 -0.13 0.02 0.02 0.09 0.02 -0.02 13 6 -0.08 -0.01 0.00 -0.08 -0.07 0.00 -0.05 0.00 0.00 14 1 0.05 -0.03 0.01 -0.13 -0.02 0.02 0.09 -0.02 -0.02 15 1 0.05 -0.03 -0.01 -0.13 -0.02 -0.02 0.09 -0.02 0.02 16 1 -0.05 -0.03 0.01 -0.13 0.02 -0.02 0.09 0.02 0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1659.9761 2657.8294 2659.1330 Red. masses -- 11.3504 1.0841 1.0854 Frc consts -- 18.4275 4.5119 4.5217 IR Inten -- 2.6560 0.0038 326.2550 Atom AN X Y Z X Y Z X Y Z 1 6 0.49 -0.05 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 0.39 0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.49 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.22 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.22 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.14 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.14 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.06 0.02 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 6 -0.05 0.01 0.00 0.00 0.00 0.06 0.00 0.00 -0.06 12 1 0.03 0.02 0.03 -0.07 0.32 -0.38 0.07 -0.32 0.37 13 6 0.05 0.01 0.00 0.00 0.00 -0.06 0.00 0.00 -0.06 14 1 -0.03 0.02 -0.03 0.07 0.32 0.37 0.07 0.32 0.38 15 1 -0.03 0.02 0.03 -0.07 -0.32 0.37 -0.07 -0.32 0.38 16 1 0.03 0.02 -0.03 0.07 -0.32 -0.38 -0.07 0.32 0.38 17 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2740.0612 2745.4215 2747.1942 Red. masses -- 1.0498 1.0531 1.0691 Frc consts -- 4.6441 4.6769 4.7538 IR Inten -- 266.5938 24.2154 4.2720 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 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 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 0.00 7 1 0.00 -0.13 0.00 0.00 -0.18 0.00 0.00 -0.28 0.00 8 1 0.00 -0.13 0.00 0.00 0.18 0.00 0.00 -0.28 0.00 9 1 0.06 0.03 0.00 0.02 0.01 0.00 0.55 0.32 0.00 10 1 -0.06 0.03 0.00 0.01 -0.01 0.00 -0.55 0.32 0.00 11 6 0.01 -0.04 0.00 -0.01 0.04 0.00 0.00 0.01 0.00 12 1 -0.06 0.29 -0.39 0.06 -0.29 0.38 0.01 -0.05 0.06 13 6 -0.01 -0.04 0.00 -0.01 -0.04 0.00 0.00 0.01 0.00 14 1 0.06 0.29 0.39 0.06 0.29 0.38 -0.01 -0.05 -0.06 15 1 0.06 0.29 -0.39 0.06 0.29 -0.38 -0.01 -0.05 0.06 16 1 -0.06 0.29 0.39 0.06 -0.29 -0.38 0.01 -0.05 -0.06 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2753.8333 2758.3077 2767.5541 Red. masses -- 1.0700 1.0722 1.0783 Frc consts -- 4.7811 4.8064 4.8661 IR Inten -- 88.7848 331.0039 81.5044 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 5 6 -0.04 -0.01 0.00 -0.02 -0.01 0.00 0.03 0.02 0.00 6 6 -0.04 0.01 0.00 0.02 -0.01 0.00 0.03 -0.02 0.00 7 1 0.00 0.46 0.00 0.00 0.64 0.00 0.00 0.50 0.00 8 1 0.00 -0.46 0.00 0.00 0.64 0.00 0.00 -0.50 0.00 9 1 0.45 0.26 0.00 0.25 0.15 0.00 -0.41 -0.24 0.00 10 1 0.45 -0.26 0.00 -0.25 0.14 0.00 -0.41 0.24 0.00 11 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 12 1 0.01 -0.05 0.06 -0.01 0.04 -0.05 0.01 -0.06 0.08 13 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 14 1 0.01 0.05 0.06 0.01 0.04 0.05 0.01 0.06 0.08 15 1 0.01 0.05 -0.06 0.01 0.04 -0.05 0.01 0.06 -0.08 16 1 0.01 -0.05 -0.06 -0.01 0.04 0.05 0.01 -0.06 -0.08 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 714.025232670.416843008.00545 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00001 Z 0.00000 -0.00001 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): 2.52756 0.67583 0.59998 Zero-point vibrational energy 357596.0 (Joules/Mol) 85.46749 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.21 183.96 331.49 378.97 429.83 (Kelvin) 430.60 467.51 581.28 647.48 654.58 713.46 770.02 844.49 917.88 1146.05 1148.03 1186.41 1223.05 1258.39 1273.45 1295.18 1313.93 1376.16 1415.22 1479.72 1490.67 1514.17 1548.46 1635.82 1649.50 1705.97 1732.61 1739.63 1754.22 1773.18 1793.43 1807.24 1854.05 1977.32 2155.94 2185.88 2362.45 2388.33 3824.02 3825.89 3942.33 3950.04 3952.59 3962.15 3968.58 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 30.034 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 1.461 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 0.176776D-46 -46.752577 -107.651787 Total V=0 0.786059D+16 15.895455 36.600638 Vib (Bot) 0.240867D-60 -60.618223 -139.578617 Vib (Bot) 1 0.400712D+01 0.602832 1.388072 Vib (Bot) 2 0.159530D+01 0.202844 0.467065 Vib (Bot) 3 0.854723D+00 -0.068174 -0.156977 Vib (Bot) 4 0.736162D+00 -0.133027 -0.306305 Vib (Bot) 5 0.637034D+00 -0.195837 -0.450932 Vib (Bot) 6 0.635707D+00 -0.196743 -0.453018 Vib (Bot) 7 0.576799D+00 -0.238975 -0.550261 Vib (Bot) 8 0.439872D+00 -0.356673 -0.821271 Vib (Bot) 9 0.381061D+00 -0.419005 -0.964796 Vib (Bot) 10 0.375410D+00 -0.425494 -0.979736 Vib (Bot) 11 0.332649D+00 -0.478014 -1.100668 Vib (Bot) 12 0.297378D+00 -0.526692 -1.212753 Vib (Bot) 13 0.257807D+00 -0.588705 -1.355543 Vib (V=0) 0.107105D+03 2.029809 4.673808 Vib (V=0) 1 0.453819D+01 0.656883 1.512529 Vib (V=0) 2 0.217182D+01 0.336825 0.775568 Vib (V=0) 3 0.149023D+01 0.173253 0.398929 Vib (V=0) 4 0.138991D+01 0.142986 0.329237 Vib (V=0) 5 0.130982D+01 0.117213 0.269892 Vib (V=0) 6 0.130878D+01 0.116866 0.269094 Vib (V=0) 7 0.126335D+01 0.101522 0.233764 Vib (V=0) 8 0.116595D+01 0.066679 0.153535 Vib (V=0) 9 0.112866D+01 0.052561 0.121027 Vib (V=0) 10 0.112525D+01 0.051248 0.118002 Vib (V=0) 11 0.110055D+01 0.041608 0.095806 Vib (V=0) 12 0.108175D+01 0.034127 0.078580 Vib (V=0) 13 0.106255D+01 0.026350 0.060673 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.857298D+06 5.933132 13.661541 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017253 0.000005419 -0.000000536 2 6 0.000002089 0.000002620 -0.000000403 3 6 0.000015941 -0.000012922 0.000001279 4 6 -0.000035922 0.000001898 0.000002372 5 6 0.000017914 0.000024611 -0.000000547 6 6 0.000020251 -0.000023806 0.000000098 7 1 0.000004686 0.000003209 -0.000000905 8 1 0.000003169 0.000000311 -0.000000329 9 1 -0.000004354 -0.000003088 -0.000000348 10 1 -0.000003649 0.000003293 0.000000026 11 6 -0.000002038 -0.000017624 0.000008079 12 1 0.000000198 0.000005131 -0.000000526 13 6 -0.000008256 0.000014923 -0.000012369 14 1 0.000002557 -0.000005227 0.000003047 15 1 -0.000000878 -0.000005575 0.000006712 16 1 0.000001274 0.000003525 -0.000006229 17 16 -0.000003909 0.000004063 0.000003296 18 8 0.000005098 0.000000224 0.000001885 19 8 0.000003083 -0.000000985 -0.000004602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035922 RMS 0.000009541 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019759 RMS 0.000004048 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 0.03130 0.03166 0.03192 0.05143 Eigenvalues --- 0.05982 0.06200 0.06599 0.07698 0.07737 Eigenvalues --- 0.08942 0.09143 0.10737 0.10892 0.10960 Eigenvalues --- 0.10968 0.14917 0.15377 0.15467 0.16230 Eigenvalues --- 0.16736 0.21592 0.22426 0.24284 0.25032 Eigenvalues --- 0.25134 0.26294 0.26405 0.27467 0.28071 Eigenvalues --- 0.28309 0.28531 0.36961 0.39099 0.46345 Eigenvalues --- 0.46742 0.51643 0.52344 0.53738 0.54462 Eigenvalues --- 0.68759 Angle between quadratic step and forces= 65.40 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011460 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 2.63285 0.00000 0.00000 -0.00005 -0.00005 2.63280 R2 2.64995 0.00002 0.00000 0.00009 0.00009 2.65004 R3 2.05682 0.00000 0.00000 0.00001 0.00001 2.05683 R4 2.68181 0.00001 0.00000 0.00006 0.00006 2.68187 R5 2.81672 0.00000 0.00000 0.00002 0.00002 2.81674 R6 2.63289 -0.00002 0.00000 -0.00009 -0.00009 2.63280 R7 2.81673 0.00000 0.00000 0.00001 0.00001 2.81674 R8 2.64995 0.00002 0.00000 0.00009 0.00009 2.65004 R9 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R10 2.63775 -0.00001 0.00000 -0.00008 -0.00008 2.63767 R11 2.05871 0.00000 0.00000 -0.00001 -0.00001 2.05870 R12 2.05871 0.00000 0.00000 -0.00001 -0.00001 2.05870 R13 2.09747 0.00000 0.00000 0.00000 0.00000 2.09747 R14 2.09751 -0.00001 0.00000 -0.00004 -0.00004 2.09747 R15 3.36276 0.00000 0.00000 0.00002 0.00002 3.36278 R16 2.09751 -0.00001 0.00000 -0.00004 -0.00004 2.09747 R17 2.09745 0.00000 0.00000 0.00002 0.00002 2.09747 R18 3.36278 0.00000 0.00000 0.00000 0.00000 3.36278 R19 2.73338 0.00000 0.00000 0.00000 0.00000 2.73338 R20 2.73337 0.00000 0.00000 0.00000 0.00000 2.73338 A1 2.08391 0.00000 0.00000 0.00001 0.00001 2.08393 A2 2.10152 0.00000 0.00000 0.00006 0.00006 2.10158 A3 2.09775 0.00000 0.00000 -0.00007 -0.00007 2.09768 A4 2.09670 0.00000 0.00000 -0.00001 -0.00001 2.09669 A5 2.17196 0.00000 0.00000 0.00001 0.00001 2.17197 A6 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A7 2.09670 0.00000 0.00000 0.00000 0.00000 2.09669 A8 2.01452 0.00000 0.00000 0.00001 0.00001 2.01453 A9 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A10 2.08391 0.00000 0.00000 0.00002 0.00002 2.08393 A11 2.10153 0.00000 0.00000 0.00006 0.00006 2.10158 A12 2.09775 -0.00001 0.00000 -0.00007 -0.00007 2.09768 A13 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A14 2.08642 -0.00001 0.00000 -0.00008 -0.00008 2.08634 A15 2.09420 0.00000 0.00000 0.00008 0.00008 2.09428 A16 2.10258 0.00000 0.00000 -0.00001 -0.00001 2.10257 A17 2.08641 0.00000 0.00000 -0.00007 -0.00007 2.08634 A18 2.09419 0.00001 0.00000 0.00008 0.00008 2.09428 A19 1.94736 0.00000 0.00000 -0.00004 -0.00004 1.94732 A20 1.94728 0.00000 0.00000 0.00004 0.00004 1.94732 A21 1.83710 0.00000 0.00000 -0.00002 -0.00002 1.83707 A22 1.81669 0.00000 0.00000 0.00004 0.00004 1.81673 A23 1.95945 0.00000 0.00000 -0.00006 -0.00006 1.95940 A24 1.95935 0.00000 0.00000 0.00004 0.00004 1.95940 A25 1.94731 0.00000 0.00000 0.00001 0.00001 1.94732 A26 1.94738 0.00000 0.00000 -0.00006 -0.00006 1.94732 A27 1.83709 0.00000 0.00000 -0.00001 -0.00001 1.83707 A28 1.81663 0.00000 0.00000 0.00011 0.00011 1.81673 A29 1.95935 0.00000 0.00000 0.00004 0.00004 1.95940 A30 1.95949 0.00000 0.00000 -0.00009 -0.00009 1.95940 A31 1.72155 0.00001 0.00000 0.00003 0.00003 1.72158 A32 1.90868 0.00000 0.00000 -0.00001 -0.00001 1.90867 A33 1.90871 0.00000 0.00000 -0.00004 -0.00004 1.90867 A34 1.90871 0.00000 0.00000 -0.00004 -0.00004 1.90867 A35 1.90867 0.00000 0.00000 0.00000 0.00000 1.90867 A36 2.07457 0.00000 0.00000 0.00006 0.00006 2.07463 D1 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D2 -3.14151 0.00000 0.00000 -0.00008 -0.00008 3.14159 D3 -3.14154 0.00000 0.00000 -0.00006 -0.00006 3.14159 D4 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D5 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D9 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D10 3.14145 0.00000 0.00000 0.00015 0.00015 -3.14159 D11 3.14148 0.00000 0.00000 0.00011 0.00011 -3.14159 D12 -0.00018 0.00000 0.00000 0.00018 0.00018 0.00000 D13 1.01215 0.00000 0.00000 -0.00014 -0.00014 1.01201 D14 -1.01176 0.00000 0.00000 -0.00025 -0.00025 -1.01201 D15 -3.14150 0.00000 0.00000 -0.00009 -0.00009 -3.14159 D16 -2.12941 0.00000 0.00000 -0.00018 -0.00018 -2.12959 D17 2.12987 0.00000 0.00000 -0.00028 -0.00028 2.12959 D18 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D19 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D20 -3.14156 0.00000 0.00000 -0.00003 -0.00003 3.14159 D21 -3.14146 0.00000 0.00000 -0.00013 -0.00013 3.14159 D22 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D23 2.12983 0.00000 0.00000 -0.00025 -0.00025 2.12959 D24 -2.12939 0.00000 0.00000 -0.00019 -0.00019 -2.12959 D25 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D26 -1.01183 0.00000 0.00000 -0.00018 -0.00018 -1.01201 D27 1.01213 0.00000 0.00000 -0.00013 -0.00013 1.01201 D28 -3.14152 0.00000 0.00000 -0.00007 -0.00007 3.14159 D29 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D30 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D31 -3.14156 0.00000 0.00000 -0.00003 -0.00003 3.14159 D32 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D33 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D34 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 D35 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 D36 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D37 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D38 -1.99198 0.00000 0.00000 0.00008 0.00008 -1.99189 D39 1.99184 0.00000 0.00000 0.00005 0.00005 1.99189 D40 -2.12190 0.00000 0.00000 0.00015 0.00015 -2.12175 D41 2.16936 0.00000 0.00000 0.00019 0.00019 2.16954 D42 -0.13001 0.00000 0.00000 0.00015 0.00015 -0.12985 D43 2.12164 0.00000 0.00000 0.00011 0.00011 2.12175 D44 0.12971 0.00000 0.00000 0.00014 0.00014 0.12985 D45 -2.16966 0.00000 0.00000 0.00011 0.00011 -2.16954 D46 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D47 1.99187 0.00000 0.00000 0.00002 0.00002 1.99189 D48 -1.99196 0.00000 0.00000 0.00007 0.00007 -1.99189 D49 2.12168 0.00000 0.00000 0.00007 0.00007 2.12175 D50 -2.16960 0.00000 0.00000 0.00006 0.00006 -2.16954 D51 0.12975 0.00000 0.00000 0.00010 0.00010 0.12985 D52 -2.12192 0.00000 0.00000 0.00017 0.00017 -2.12175 D53 -0.13001 0.00000 0.00000 0.00016 0.00016 -0.12985 D54 2.16934 0.00000 0.00000 0.00020 0.00020 2.16954 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000429 0.001800 YES RMS Displacement 0.000115 0.001200 YES Predicted change in Energy=-8.391578D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4023 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0884 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4192 -DE/DX = 0.0 ! ! R5 R(2,13) 1.4905 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3933 -DE/DX = 0.0 ! ! R7 R(3,11) 1.4905 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4023 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0884 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3958 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0894 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0894 -DE/DX = 0.0 ! ! R13 R(11,12) 1.1099 -DE/DX = 0.0 ! ! R14 R(11,16) 1.11 -DE/DX = 0.0 ! ! R15 R(11,17) 1.7795 -DE/DX = 0.0 ! ! R16 R(13,14) 1.11 -DE/DX = 0.0 ! ! R17 R(13,15) 1.1099 -DE/DX = 0.0 ! ! R18 R(13,17) 1.7795 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4464 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.3995 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.4084 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.1921 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.132 -DE/DX = 0.0 ! ! A5 A(1,2,13) 124.444 -DE/DX = 0.0 ! ! A6 A(3,2,13) 115.424 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1318 -DE/DX = 0.0 ! ! A8 A(2,3,11) 115.4233 -DE/DX = 0.0 ! ! A9 A(4,3,11) 124.4449 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.3991 -DE/DX = 0.0 ! ! A11 A(3,4,8) 120.4088 -DE/DX = 0.0 ! ! A12 A(5,4,8) 120.1921 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4686 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.5428 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.9886 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.4691 -DE/DX = 0.0 ! ! A17 A(1,6,10) 119.5424 -DE/DX = 0.0 ! ! A18 A(5,6,10) 119.9885 -DE/DX = 0.0 ! ! A19 A(3,11,12) 111.5757 -DE/DX = 0.0 ! ! A20 A(3,11,16) 111.5708 -DE/DX = 0.0 ! ! A21 A(3,11,17) 105.2579 -DE/DX = 0.0 ! ! A22 A(12,11,16) 104.0888 -DE/DX = 0.0 ! ! A23 A(12,11,17) 112.2685 -DE/DX = 0.0 ! ! A24 A(16,11,17) 112.2628 -DE/DX = 0.0 ! ! A25 A(2,13,14) 111.5724 -DE/DX = 0.0 ! ! A26 A(2,13,15) 111.5766 -DE/DX = 0.0 ! ! A27 A(2,13,17) 105.2574 -DE/DX = 0.0 ! ! A28 A(14,13,15) 104.0851 -DE/DX = 0.0 ! ! A29 A(14,13,17) 112.2626 -DE/DX = 0.0 ! ! A30 A(15,13,17) 112.2704 -DE/DX = 0.0 ! ! A31 A(11,17,13) 98.6374 -DE/DX = 0.0 ! ! A32 A(11,17,18) 109.3595 -DE/DX = 0.0 ! ! A33 A(11,17,19) 109.3611 -DE/DX = 0.0 ! ! A34 A(13,17,18) 109.3611 -DE/DX = 0.0 ! ! A35 A(13,17,19) 109.3589 -DE/DX = 0.0 ! ! A36 A(18,17,19) 118.8642 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0027 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) 180.0045 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 180.0033 -DE/DX = 0.0 ! ! D4 D(7,1,2,13) 0.0051 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0006 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.9998 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -180.0 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.0005 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0048 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) -180.0084 -DE/DX = 0.0 ! ! D11 D(13,2,3,4) -180.0065 -DE/DX = 0.0 ! ! D12 D(13,2,3,11) -0.0101 -DE/DX = 0.0 ! ! D13 D(1,2,13,14) 57.9919 -DE/DX = 0.0 ! ! D14 D(1,2,13,15) -57.9694 -DE/DX = 0.0 ! ! D15 D(1,2,13,17) -179.9947 -DE/DX = 0.0 ! ! D16 D(3,2,13,14) -122.0063 -DE/DX = 0.0 ! ! D17 D(3,2,13,15) 122.0324 -DE/DX = 0.0 ! ! D18 D(3,2,13,17) 0.0071 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 0.0036 -DE/DX = 0.0 ! ! D20 D(2,3,4,8) 180.0017 -DE/DX = 0.0 ! ! D21 D(11,3,4,5) 180.0076 -DE/DX = 0.0 ! ! D22 D(11,3,4,8) 0.0056 -DE/DX = 0.0 ! ! D23 D(2,3,11,12) 122.0304 -DE/DX = 0.0 ! ! D24 D(2,3,11,16) -122.0053 -DE/DX = 0.0 ! ! D25 D(2,3,11,17) 0.0077 -DE/DX = 0.0 ! ! D26 D(4,3,11,12) -57.9734 -DE/DX = 0.0 ! ! D27 D(4,3,11,16) 57.991 -DE/DX = 0.0 ! ! D28 D(4,3,11,17) 180.0039 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0004 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) 179.9989 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) 180.0016 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) 0.0008 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.0018 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -180.0013 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -180.001 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.0006 -DE/DX = 0.0 ! ! D37 D(3,11,17,13) -0.0029 -DE/DX = 0.0 ! ! D38 D(3,11,17,18) -114.1319 -DE/DX = 0.0 ! ! D39 D(3,11,17,19) 114.1242 -DE/DX = 0.0 ! ! D40 D(12,11,17,13) -121.5759 -DE/DX = 0.0 ! ! D41 D(12,11,17,18) 124.2951 -DE/DX = 0.0 ! ! D42 D(12,11,17,19) -7.4488 -DE/DX = 0.0 ! ! D43 D(16,11,17,13) 121.5608 -DE/DX = 0.0 ! ! D44 D(16,11,17,18) 7.4318 -DE/DX = 0.0 ! ! D45 D(16,11,17,19) -124.3121 -DE/DX = 0.0 ! ! D46 D(2,13,17,11) -0.0021 -DE/DX = 0.0 ! ! D47 D(2,13,17,18) 114.1257 -DE/DX = 0.0 ! ! D48 D(2,13,17,19) -114.131 -DE/DX = 0.0 ! ! D49 D(14,13,17,11) 121.5632 -DE/DX = 0.0 ! ! D50 D(14,13,17,18) -124.309 -DE/DX = 0.0 ! ! D51 D(14,13,17,19) 7.4344 -DE/DX = 0.0 ! ! D52 D(15,13,17,11) -121.5771 -DE/DX = 0.0 ! ! D53 D(15,13,17,18) -7.4493 -DE/DX = 0.0 ! ! 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ASSUMING HE KNOWS IT'S A GAME, HE'S GOT TWO PROBLEMS: FIRST, FIGURE OUT THE RULES, AND SECOND, FIGURE OUT HOW TO WIN. NINETY PERCENT OF SCIENCE (INCLUDING VIRTUALLY ALL OF CHEMISRY) IS IN THAT SECOND CATEGORY. THEY'RE TRYING TO APPLY THE LAWS THAT ARE ALREADY KNOWN. -- SHELDON GLASHOW, 1979 Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 30 17:33:01 2017.