Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14628. 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 20-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_irc_ prod_opt.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; ------------------ chelo_irc_prod_opt ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.29102 0.2322 0. C -3.49783 -0.47897 0.06776 C -4.70069 0.22042 0.13765 C -4.7007 1.63971 0.1376 C -3.49785 2.33912 0.06767 C -2.29103 1.62796 -0.00005 H -6.1011 -1.13467 1.07335 H -1.3489 -0.31239 -0.05196 H -3.49244 -1.56738 0.06777 C -6.04431 -0.41885 0.22712 C -6.04433 2.27897 0.22703 H -3.49247 3.42753 0.06761 H -1.34892 2.17256 -0.05204 H -6.10113 2.99484 1.07322 S -7.19131 0.93006 0.40608 O -7.72446 0.9301 1.75055 O -8.11145 0.93002 -0.7102 H -6.26098 2.8998 -0.66722 H -6.26095 -1.03974 -0.66709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4024 estimate D2E/DX2 ! ! R2 R(1,6) 1.3958 estimate D2E/DX2 ! ! R3 R(1,8) 1.0894 estimate D2E/DX2 ! ! R4 R(2,3) 1.3932 estimate D2E/DX2 ! ! R5 R(2,9) 1.0884 estimate D2E/DX2 ! ! R6 R(3,4) 1.4193 estimate D2E/DX2 ! ! R7 R(3,10) 1.4906 estimate D2E/DX2 ! ! R8 R(4,5) 1.3932 estimate D2E/DX2 ! ! R9 R(4,11) 1.4906 estimate D2E/DX2 ! ! R10 R(5,6) 1.4024 estimate D2E/DX2 ! ! R11 R(5,12) 1.0884 estimate D2E/DX2 ! ! R12 R(6,13) 1.0894 estimate D2E/DX2 ! ! R13 R(7,10) 1.1098 estimate D2E/DX2 ! ! R14 R(10,15) 1.7797 estimate D2E/DX2 ! ! R15 R(10,19) 1.11 estimate D2E/DX2 ! ! R16 R(11,14) 1.1098 estimate D2E/DX2 ! ! R17 R(11,15) 1.7797 estimate D2E/DX2 ! ! R18 R(11,18) 1.11 estimate D2E/DX2 ! ! R19 R(15,16) 1.4463 estimate D2E/DX2 ! ! R20 R(15,17) 1.4466 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.4709 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.5365 estimate D2E/DX2 ! ! A3 A(6,1,8) 119.9926 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.3952 estimate D2E/DX2 ! ! A5 A(1,2,9) 120.1876 estimate D2E/DX2 ! ! A6 A(3,2,9) 120.417 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.1338 estimate D2E/DX2 ! ! A8 A(2,3,10) 124.4695 estimate D2E/DX2 ! ! A9 A(4,3,10) 115.3948 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.1338 estimate D2E/DX2 ! ! A11 A(3,4,11) 115.3948 estimate D2E/DX2 ! ! A12 A(5,4,11) 124.4695 estimate D2E/DX2 ! ! A13 A(4,5,6) 119.3952 estimate D2E/DX2 ! ! A14 A(4,5,12) 120.4171 estimate D2E/DX2 ! ! A15 A(6,5,12) 120.1876 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.4709 estimate D2E/DX2 ! ! A17 A(1,6,13) 119.9927 estimate D2E/DX2 ! ! A18 A(5,6,13) 119.5364 estimate D2E/DX2 ! ! A19 A(3,10,7) 111.6223 estimate D2E/DX2 ! ! A20 A(3,10,15) 105.1841 estimate D2E/DX2 ! ! A21 A(3,10,19) 111.5595 estimate D2E/DX2 ! ! A22 A(7,10,15) 112.2848 estimate D2E/DX2 ! ! A23 A(7,10,19) 104.0928 estimate D2E/DX2 ! ! A24 A(15,10,19) 112.2846 estimate D2E/DX2 ! ! A25 A(4,11,14) 111.6223 estimate D2E/DX2 ! ! A26 A(4,11,15) 105.1841 estimate D2E/DX2 ! ! A27 A(4,11,18) 111.5595 estimate D2E/DX2 ! ! A28 A(14,11,15) 112.2848 estimate D2E/DX2 ! ! A29 A(14,11,18) 104.0929 estimate D2E/DX2 ! ! A30 A(15,11,18) 112.2846 estimate D2E/DX2 ! ! A31 A(10,15,11) 98.5692 estimate D2E/DX2 ! ! A32 A(10,15,16) 109.3346 estimate D2E/DX2 ! ! A33 A(10,15,17) 109.4096 estimate D2E/DX2 ! ! A34 A(11,15,16) 109.3346 estimate D2E/DX2 ! ! A35 A(11,15,17) 109.4096 estimate D2E/DX2 ! ! A36 A(16,15,17) 118.8707 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.1127 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.9832 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.8328 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -0.0378 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0001 estimate D2E/DX2 ! ! D6 D(2,1,6,13) 179.9453 estimate D2E/DX2 ! ! D7 D(8,1,6,5) -179.9452 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.0001 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.1123 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -179.3591 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 179.9826 estimate D2E/DX2 ! ! D12 D(9,2,3,10) 0.5111 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -179.5176 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 179.5176 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 0.0 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 54.0528 estimate D2E/DX2 ! ! D18 D(2,3,10,15) 176.0749 estimate D2E/DX2 ! ! D19 D(2,3,10,19) -61.9389 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -125.4411 estimate D2E/DX2 ! ! D21 D(4,3,10,15) -3.4191 estimate D2E/DX2 ! ! D22 D(4,3,10,19) 118.5672 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.1124 estimate D2E/DX2 ! ! D24 D(3,4,5,12) -179.9826 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 179.3591 estimate D2E/DX2 ! ! D26 D(11,4,5,12) -0.5111 estimate D2E/DX2 ! ! D27 D(3,4,11,14) 125.441 estimate D2E/DX2 ! ! D28 D(3,4,11,15) 3.419 estimate D2E/DX2 ! ! D29 D(3,4,11,18) -118.5671 estimate D2E/DX2 ! ! D30 D(5,4,11,14) -54.0529 estimate D2E/DX2 ! ! D31 D(5,4,11,15) -176.0749 estimate D2E/DX2 ! ! D32 D(5,4,11,18) 61.9389 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.1128 estimate D2E/DX2 ! ! D34 D(4,5,6,13) -179.8328 estimate D2E/DX2 ! ! D35 D(12,5,6,1) 179.9833 estimate D2E/DX2 ! ! D36 D(12,5,6,13) 0.0377 estimate D2E/DX2 ! ! D37 D(3,10,15,11) 4.7376 estimate D2E/DX2 ! ! D38 D(3,10,15,16) -109.3232 estimate D2E/DX2 ! ! D39 D(3,10,15,17) 118.9057 estimate D2E/DX2 ! ! D40 D(7,10,15,11) 126.3291 estimate D2E/DX2 ! ! D41 D(7,10,15,16) 12.2683 estimate D2E/DX2 ! ! D42 D(7,10,15,17) -119.5028 estimate D2E/DX2 ! ! D43 D(19,10,15,11) -116.7771 estimate D2E/DX2 ! ! D44 D(19,10,15,16) 129.1621 estimate D2E/DX2 ! ! D45 D(19,10,15,17) -2.609 estimate D2E/DX2 ! ! D46 D(4,11,15,10) -4.7376 estimate D2E/DX2 ! ! D47 D(4,11,15,16) 109.3233 estimate D2E/DX2 ! ! D48 D(4,11,15,17) -118.9057 estimate D2E/DX2 ! ! D49 D(14,11,15,10) -126.3291 estimate D2E/DX2 ! ! D50 D(14,11,15,16) -12.2682 estimate D2E/DX2 ! ! D51 D(14,11,15,17) 119.5028 estimate D2E/DX2 ! ! D52 D(18,11,15,10) 116.777 estimate D2E/DX2 ! ! D53 D(18,11,15,16) -129.1621 estimate D2E/DX2 ! ! D54 D(18,11,15,17) 2.6089 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 -2.291022 0.232198 0.000000 2 6 0 -3.497834 -0.478970 0.067763 3 6 0 -4.700694 0.220421 0.137648 4 6 0 -4.700704 1.639712 0.137601 5 6 0 -3.497854 2.339116 0.067669 6 6 0 -2.291031 1.627960 -0.000046 7 1 0 -6.101099 -1.134667 1.073354 8 1 0 -1.348898 -0.312395 -0.051960 9 1 0 -3.492438 -1.567379 0.067772 10 6 0 -6.044313 -0.418846 0.227115 11 6 0 -6.044332 2.278967 0.227026 12 1 0 -3.492473 3.427525 0.067606 13 1 0 -1.348916 2.172563 -0.052043 14 1 0 -6.101128 2.994842 1.073218 15 16 0 -7.191310 0.930058 0.406083 16 8 0 -7.724464 0.930099 1.750552 17 8 0 -8.111450 0.930015 -0.710204 18 1 0 -6.260982 2.899802 -0.667222 19 1 0 -6.260954 -1.039744 -0.667092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402408 0.000000 3 C 2.413629 1.393163 0.000000 4 C 2.794029 2.437332 1.419291 0.000000 5 C 2.429018 2.818086 2.437332 1.393164 0.000000 6 C 1.395762 2.429017 2.794030 2.413630 1.402409 7 H 4.187732 2.866730 2.161699 3.245600 4.455946 8 H 1.089440 2.158705 3.399174 3.883460 3.415089 9 H 2.164826 1.088422 2.158934 3.427859 3.906499 10 C 3.816102 2.552168 1.490630 2.459870 3.757157 11 C 4.281138 3.757158 2.459871 1.490631 2.552168 12 H 3.414406 3.906499 3.427859 2.158934 1.088422 13 H 2.157612 3.415088 3.883459 3.399173 2.158705 14 H 4.827101 4.455945 3.245600 2.161699 2.866730 15 S 4.966360 3.967567 2.603615 2.603615 3.967567 16 O 5.750982 4.762526 3.499755 3.499755 4.762526 17 O 5.904974 4.886300 3.585475 3.585475 4.886299 18 H 4.829273 4.426205 3.203342 2.161026 2.913642 19 H 4.221754 2.913642 2.161026 3.203341 4.426205 6 7 8 9 10 6 C 0.000000 7 H 4.827102 0.000000 8 H 2.157611 4.952361 0.000000 9 H 3.414406 2.829054 2.486782 0.000000 10 C 4.281138 1.109840 4.704906 2.802960 0.000000 11 C 3.816103 3.517441 5.370297 4.618647 2.697813 12 H 2.164827 5.350706 4.312332 4.994904 4.618647 13 H 1.089439 5.898096 2.484958 4.312332 5.370296 14 H 4.187732 4.129509 5.898096 5.350705 3.517440 15 S 4.966361 2.428353 5.990599 4.475857 1.779655 16 O 5.750982 2.712410 6.740970 5.194149 2.638829 17 O 5.904975 3.389027 6.907169 5.308248 2.640274 18 H 4.221755 4.396829 5.901299 5.306671 3.443865 19 H 4.829274 1.750347 5.003571 2.912577 1.109979 11 12 13 14 15 11 C 0.000000 12 H 2.802960 0.000000 13 H 4.704905 2.486781 0.000000 14 H 1.109839 2.829055 4.952360 0.000000 15 S 1.779656 4.475858 5.990598 2.428353 0.000000 16 O 2.638829 5.194150 6.740970 2.712409 1.446323 17 O 2.640274 5.308248 6.907168 3.389026 1.446636 18 H 1.109979 2.912577 5.003570 1.750348 2.428453 19 H 3.443866 5.306671 5.901298 4.396829 2.428454 16 17 18 19 16 O 0.000000 17 O 2.490999 0.000000 18 H 3.444872 2.702987 0.000000 19 H 3.444872 2.702988 3.939546 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049222 3.110372 -0.697881 2 6 0 -0.054492 1.901667 -1.409043 3 6 0 -0.057357 0.696785 -0.709646 4 6 0 -0.057357 0.696785 0.709646 5 6 0 -0.054492 1.901667 1.409043 6 6 0 -0.049222 3.110372 0.697881 7 1 0 0.792018 -0.757582 -2.064755 8 1 0 -0.044207 4.053912 -1.242479 9 1 0 -0.054194 1.907047 -2.497452 10 6 0 -0.049222 -0.649787 -1.348906 11 6 0 -0.049222 -0.649787 1.348906 12 1 0 -0.054194 1.907047 2.497452 13 1 0 -0.044207 4.053912 1.242479 14 1 0 0.792018 -0.757582 2.064755 15 16 0 0.060192 -1.805493 0.000000 16 8 0 1.370007 -2.418872 0.000000 17 8 0 -1.109629 -2.656535 0.000000 18 1 0 -0.954901 -0.812031 1.969773 19 1 0 -0.954901 -0.812031 -1.969773 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5268059 0.6764027 0.6005454 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.093016818390 5.877751389481 -1.318804013096 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 -0.102974740798 3.593629725848 -2.662705046684 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 -0.108389515976 1.316733734234 -1.341036062906 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -0.108389515976 1.316733734234 1.341036062906 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -0.102974740798 3.593629725848 2.662705046684 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -0.093016818390 5.877751389481 1.318804013096 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.496697664678 -1.431621656486 -3.901821418679 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 -0.083538335341 7.660782859804 -2.347944844945 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 -0.102410927743 3.603796792922 -4.719500048039 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -0.093016818390 -1.227920155118 -2.549063448679 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -0.093016818390 -1.227920155118 2.549063448679 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -0.102410927743 3.603796792922 4.719500048039 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -0.083538335341 7.660782859804 2.347944844945 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 1.496697664678 -1.431621656486 3.901821418679 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 0.113745898785 -3.411886523695 0.000000000000 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 2.588937810086 -4.571005721418 0.000000000000 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -2.096895058633 -5.020124021579 0.000000000000 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.804501638130 -1.534516505313 3.722331354911 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.804501638130 -1.534516505313 -3.722331354911 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9836625244 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= T EigKep= 7.07D-01 NBF= 32 25 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 32 25 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') Virtual (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A') The electronic state of the initial guess is 1-A'. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902527. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 33 J= 19 Cut=1.00D-07 Err=1.15D-02 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.101545438946 A.U. after 19 cycles NFock= 18 Conv=0.89D-08 -V/T= 0.9971 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.17795 -1.11929 -1.04473 -1.03174 -0.99806 Alpha occ. eigenvalues -- -0.91455 -0.89281 -0.79305 -0.76049 -0.72276 Alpha occ. eigenvalues -- -0.64533 -0.59837 -0.59740 -0.59364 -0.55613 Alpha occ. eigenvalues -- -0.54819 -0.53897 -0.53392 -0.52423 -0.52183 Alpha occ. eigenvalues -- -0.48034 -0.47602 -0.45924 -0.43304 -0.42816 Alpha occ. eigenvalues -- -0.42112 -0.40655 -0.37281 -0.36099 Alpha virt. eigenvalues -- -0.00753 -0.00744 0.02406 0.07694 0.09672 Alpha virt. eigenvalues -- 0.10711 0.12238 0.13345 0.13886 0.14559 Alpha virt. eigenvalues -- 0.15940 0.16286 0.16478 0.16966 0.17223 Alpha virt. eigenvalues -- 0.17730 0.18795 0.19789 0.20411 0.20670 Alpha virt. eigenvalues -- 0.20949 0.21155 0.21497 0.32217 0.32726 Alpha virt. eigenvalues -- 0.32956 0.34530 0.36200 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17795 -1.11929 -1.04473 -1.03174 -0.99806 1 1 C 1S 0.03578 0.31594 0.02262 0.35750 0.15508 2 1PX -0.00001 -0.00044 -0.00057 -0.00016 -0.00028 3 1PY -0.02238 -0.11098 -0.00279 -0.02772 -0.07839 4 1PZ 0.00807 0.06030 0.00462 0.07502 -0.11349 5 2 C 1S 0.06692 0.33424 0.01115 0.13744 0.38424 6 1PX 0.00030 0.00014 -0.00265 0.00051 0.00013 7 1PY -0.03221 -0.01605 0.00794 0.14945 -0.05671 8 1PZ 0.02946 0.12996 0.00394 0.04876 0.00720 9 3 C 1S 0.19765 0.37283 -0.00914 -0.23017 0.28945 10 1PX 0.00200 0.00033 -0.01284 0.00030 0.00074 11 1PY -0.06153 0.09868 0.01085 0.17661 0.02750 12 1PZ 0.04093 0.06812 -0.00222 -0.04601 -0.20378 13 4 C 1S 0.19765 0.37283 -0.00914 -0.23017 -0.28945 14 1PX 0.00200 0.00033 -0.01284 0.00030 -0.00074 15 1PY -0.06153 0.09868 0.01085 0.17661 -0.02750 16 1PZ -0.04093 -0.06812 0.00222 0.04601 -0.20378 17 5 C 1S 0.06692 0.33424 0.01115 0.13744 -0.38424 18 1PX 0.00030 0.00014 -0.00265 0.00051 -0.00013 19 1PY -0.03221 -0.01605 0.00794 0.14945 0.05671 20 1PZ -0.02946 -0.12996 -0.00394 -0.04876 0.00720 21 6 C 1S 0.03578 0.31594 0.02262 0.35750 -0.15508 22 1PX -0.00001 -0.00044 -0.00057 -0.00016 0.00028 23 1PY -0.02238 -0.11098 -0.00279 -0.02772 0.07839 24 1PZ -0.00807 -0.06030 -0.00462 -0.07502 -0.11349 25 7 H 1S 0.08539 0.02933 -0.02340 -0.09674 0.13994 26 8 H 1S 0.00705 0.08878 0.00807 0.13319 0.06555 27 9 H 1S 0.01996 0.09567 0.00319 0.03822 0.17251 28 10 C 1S 0.24867 0.08735 -0.01059 -0.28019 0.30486 29 1PX 0.00653 -0.00227 -0.04963 0.00516 -0.00003 30 1PY -0.03744 0.09855 -0.00760 -0.07390 0.07720 31 1PZ 0.10565 0.02275 -0.00290 -0.06467 -0.02101 32 11 C 1S 0.24867 0.08735 -0.01059 -0.28019 -0.30486 33 1PX 0.00653 -0.00227 -0.04963 0.00516 0.00003 34 1PY -0.03744 0.09855 -0.00760 -0.07390 -0.07720 35 1PZ -0.10565 -0.02275 0.00290 0.06467 -0.02101 36 12 H 1S 0.01996 0.09567 0.00319 0.03822 -0.17251 37 13 H 1S 0.00705 0.08878 0.00807 0.13319 -0.06555 38 14 H 1S 0.08539 0.02933 -0.02340 -0.09674 -0.13994 39 15 S 1S 0.62011 -0.17552 0.00336 0.05209 0.00000 40 1PX 0.00713 -0.00630 -0.45148 0.04608 0.00000 41 1PY -0.05255 0.13051 -0.05369 -0.25118 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 -0.12047 43 1D 0 -0.03541 0.02023 -0.00148 -0.03497 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00159 45 1D-1 0.00000 0.00000 0.00000 0.00000 -0.01975 46 1D+2 0.02549 -0.02226 -0.01729 0.03779 0.00000 47 1D-2 0.00487 -0.00493 0.09830 0.00164 0.00000 48 16 O 1S 0.32795 -0.17005 -0.57557 0.28032 0.00000 49 1PX -0.21622 0.09479 0.16425 -0.10867 0.00000 50 1PY 0.10071 -0.02496 -0.11996 0.00702 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 -0.02806 52 17 O 1S 0.32486 -0.18136 0.59718 0.21953 0.00000 53 1PX 0.19222 -0.09138 0.14715 0.09091 0.00000 54 1PY 0.13878 -0.04628 0.15143 0.01290 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 -0.02764 56 18 H 1S 0.08559 0.02941 0.01836 -0.10174 -0.13690 57 19 H 1S 0.08559 0.02941 0.01836 -0.10174 0.13690 6 7 8 9 10 O O O O O Eigenvalues -- -0.91455 -0.89281 -0.79305 -0.76049 -0.72276 1 1 C 1S -0.24105 0.32287 0.09268 0.28167 -0.06352 2 1PX 0.00035 0.00068 0.00052 0.00021 0.00003 3 1PY 0.06913 0.14488 0.11903 0.05315 -0.14076 4 1PZ 0.16971 0.12254 0.19274 -0.18935 -0.07415 5 2 C 1S -0.29541 -0.16081 -0.30735 -0.07742 0.08764 6 1PX -0.00029 0.00088 -0.00011 0.00123 0.00206 7 1PY -0.13204 0.17539 -0.02065 0.32338 0.06172 8 1PZ -0.00996 -0.02232 0.18923 -0.00584 0.02915 9 3 C 1S 0.05281 -0.22513 0.20015 -0.24557 -0.06336 10 1PX 0.00044 0.00087 -0.00009 0.00022 0.00628 11 1PY -0.17191 -0.19144 -0.07526 -0.09805 0.11074 12 1PZ -0.03526 -0.05667 0.31927 0.15746 0.09832 13 4 C 1S -0.05281 -0.22513 0.20015 0.24557 -0.06336 14 1PX -0.00044 0.00087 -0.00009 -0.00022 0.00628 15 1PY 0.17191 -0.19144 -0.07526 0.09805 0.11074 16 1PZ -0.03526 0.05667 -0.31927 0.15746 -0.09832 17 5 C 1S 0.29541 -0.16081 -0.30735 0.07742 0.08764 18 1PX 0.00029 0.00088 -0.00011 -0.00123 0.00206 19 1PY 0.13204 0.17539 -0.02065 -0.32338 0.06172 20 1PZ -0.00996 0.02232 -0.18923 -0.00584 -0.02915 21 6 C 1S 0.24105 0.32287 0.09268 -0.28167 -0.06352 22 1PX -0.00035 0.00068 0.00052 -0.00021 0.00003 23 1PY -0.06913 0.14488 0.11903 -0.05315 -0.14076 24 1PZ 0.16971 -0.12254 -0.19274 -0.18935 0.07415 25 7 H 1S 0.18025 0.10530 -0.13744 0.11030 -0.13512 26 8 H 1S -0.12165 0.18162 0.04463 0.21194 -0.08157 27 9 H 1S -0.12753 -0.05769 -0.25067 -0.02973 0.02036 28 10 C 1S 0.38444 0.24450 -0.16195 0.17564 -0.14987 29 1PX 0.00052 0.00077 0.00026 0.00272 0.01822 30 1PY -0.02030 -0.09933 0.06459 -0.20974 -0.18740 31 1PZ -0.02820 0.01709 0.16491 -0.04846 0.22154 32 11 C 1S -0.38444 0.24450 -0.16195 -0.17564 -0.14987 33 1PX -0.00052 0.00077 0.00026 -0.00272 0.01822 34 1PY 0.02030 -0.09933 0.06459 0.20974 -0.18740 35 1PZ -0.02820 -0.01709 -0.16491 -0.04846 -0.22154 36 12 H 1S 0.12753 -0.05769 -0.25067 0.02973 0.02036 37 13 H 1S 0.12165 0.18162 0.04463 -0.21194 -0.08157 38 14 H 1S -0.18025 0.10530 -0.13744 -0.11030 -0.13512 39 15 S 1S 0.00000 0.12753 -0.02492 0.00000 0.39214 40 1PX 0.00000 -0.01949 0.00177 0.00000 -0.01258 41 1PY 0.00000 0.20883 -0.00844 0.00000 0.12824 42 1PZ -0.20750 0.00000 0.00000 -0.20965 0.00000 43 1D 0 0.00000 0.03805 -0.01826 0.00000 0.01745 44 1D+1 0.00314 0.00000 0.00000 0.00306 0.00000 45 1D-1 -0.03234 0.00000 0.00000 -0.02215 0.00000 46 1D+2 0.00000 -0.02489 -0.00235 0.00000 -0.01059 47 1D-2 0.00000 -0.00588 0.00088 0.00000 -0.00192 48 16 O 1S 0.00000 -0.21921 0.04742 0.00000 -0.38942 49 1PX 0.00000 0.02630 0.00481 0.00000 -0.17471 50 1PY 0.00000 0.03715 -0.00590 0.00000 0.11881 51 1PZ -0.05624 0.00000 0.00000 -0.08198 0.00000 52 17 O 1S 0.00000 -0.22681 0.05462 0.00000 -0.38917 53 1PX 0.00000 -0.03424 -0.00284 0.00000 0.14975 54 1PY 0.00000 0.03126 -0.00820 0.00000 0.14969 55 1PZ -0.05625 0.00000 0.00000 -0.08351 0.00000 56 18 H 1S -0.17932 0.10815 -0.13125 -0.11147 -0.13536 57 19 H 1S 0.17932 0.10815 -0.13125 0.11147 -0.13536 11 12 13 14 15 O O O O O Eigenvalues -- -0.64533 -0.59837 -0.59740 -0.59364 -0.55613 1 1 C 1S -0.02052 0.19495 0.00201 0.00100 0.04973 2 1PX -0.00219 0.00042 0.05886 0.05585 0.00557 3 1PY -0.23844 0.16033 0.21185 -0.23774 -0.11649 4 1PZ 0.24082 -0.10126 0.11347 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0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.10531 47 1D-2 0.00000 0.09475 48 16 O 1S 0.00000 0.00000 1.87843 49 1PX 0.00000 0.00000 0.00000 1.44499 50 1PY 0.00000 0.00000 0.00000 0.00000 1.76030 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.83924 52 17 O 1S 0.00000 1.87854 53 1PX 0.00000 0.00000 1.51893 54 1PY 0.00000 0.00000 0.00000 1.68794 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.83961 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.77291 57 19 H 1S 0.00000 0.77291 Gross orbital populations: 1 1 1 C 1S 1.10576 2 1PX 0.99624 3 1PY 1.03959 4 1PZ 0.99563 5 2 C 1S 1.10634 6 1PX 1.01689 7 1PY 0.97271 8 1PZ 1.07359 9 3 C 1S 1.08290 10 1PX 1.00448 11 1PY 0.92099 12 1PZ 0.94874 13 4 C 1S 1.08290 14 1PX 1.00448 15 1PY 0.92099 16 1PZ 0.94874 17 5 C 1S 1.10634 18 1PX 1.01689 19 1PY 0.97271 20 1PZ 1.07359 21 6 C 1S 1.10576 22 1PX 0.99624 23 1PY 1.03959 24 1PZ 0.99563 25 7 H 1S 0.77312 26 8 H 1S 0.84886 27 9 H 1S 0.84248 28 10 C 1S 1.14665 29 1PX 1.25899 30 1PY 1.15803 31 1PZ 1.23319 32 11 C 1S 1.14665 33 1PX 1.25899 34 1PY 1.15803 35 1PZ 1.23319 36 12 H 1S 0.84248 37 13 H 1S 0.84886 38 14 H 1S 0.77312 39 15 S 1S 1.21581 40 1PX 0.63907 41 1PY 0.65754 42 1PZ 0.67443 43 1D 0 0.03669 44 1D+1 0.05883 45 1D-1 0.07345 46 1D+2 0.10531 47 1D-2 0.09475 48 16 O 1S 1.87843 49 1PX 1.44499 50 1PY 1.76030 51 1PZ 1.83924 52 17 O 1S 1.87854 53 1PX 1.51893 54 1PY 1.68794 55 1PZ 1.83961 56 18 H 1S 0.77291 57 19 H 1S 0.77291 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.137210 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169532 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.957101 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.957101 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169532 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.773121 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848856 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842482 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.796859 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.796859 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842482 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.848856 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.773121 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.555892 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.922956 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.925009 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772910 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.772910 Mulliken charges: 1 1 C -0.137210 2 C -0.169532 3 C 0.042899 4 C 0.042899 5 C -0.169532 6 C -0.137210 7 H 0.226879 8 H 0.151144 9 H 0.157518 10 C -0.796859 11 C -0.796859 12 H 0.157518 13 H 0.151144 14 H 0.226879 15 S 2.444108 16 O -0.922956 17 O -0.925009 18 H 0.227090 19 H 0.227090 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013934 2 C -0.012015 3 C 0.042899 4 C 0.042899 5 C -0.012015 6 C 0.013934 10 C -0.342890 11 C -0.342890 15 S 2.444108 16 O -0.922956 17 O -0.925009 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4661 Y= 4.9784 Z= 0.0000 Tot= 5.0002 N-N= 3.409836625244D+02 E-N=-6.098101314865D+02 KE=-3.445683651142D+01 Symmetry A' KE=-2.210986918867D+01 Symmetry A" KE=-1.234696732274D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177947 -1.008126 2 O -1.119292 -1.081360 3 O -1.044728 -0.846985 4 O -1.031744 -0.985558 5 O -0.998064 -1.003105 6 O -0.914549 -0.917570 7 O -0.892814 -0.861606 8 O -0.793050 -0.778414 9 O -0.760493 -0.732032 10 O -0.722764 -0.650969 11 O -0.645331 -0.624191 12 O -0.598367 -0.585308 13 O -0.597404 -0.539531 14 O -0.593636 -0.529918 15 O -0.556134 -0.501869 16 O -0.548191 -0.540676 17 O -0.538973 -0.473414 18 O -0.533919 -0.487206 19 O -0.524228 -0.427030 20 O -0.521830 -0.403963 21 O -0.480342 -0.458479 22 O -0.476016 -0.442025 23 O -0.459237 -0.434161 24 O -0.433035 -0.302754 25 O -0.428159 -0.264119 26 O -0.421119 -0.258092 27 O -0.406554 -0.303955 28 O -0.372813 -0.395619 29 O -0.360989 -0.390384 30 V -0.007529 -0.287265 31 V -0.007440 -0.285197 32 V 0.024056 -0.191624 33 V 0.076940 -0.243478 34 V 0.096720 -0.192264 35 V 0.107110 -0.157519 36 V 0.122376 -0.172549 37 V 0.133451 -0.123816 38 V 0.138861 -0.114675 39 V 0.145592 -0.223779 40 V 0.159402 -0.193611 41 V 0.162859 -0.175440 42 V 0.164781 -0.184139 43 V 0.169659 -0.269856 44 V 0.172231 -0.201026 45 V 0.177296 -0.211914 46 V 0.187953 -0.248218 47 V 0.197886 -0.259568 48 V 0.204115 -0.266016 49 V 0.206699 -0.257989 50 V 0.209486 -0.234435 51 V 0.211546 -0.228999 52 V 0.214973 -0.200604 53 V 0.322168 -0.117614 54 V 0.327259 -0.116767 55 V 0.329561 -0.111733 56 V 0.345300 -0.076473 57 V 0.362003 -0.039417 Total kinetic energy from orbitals=-3.445683651142D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016305 -0.000008338 -0.000127927 2 6 0.000004874 0.000018559 -0.000021705 3 6 0.000020924 -0.000011428 0.000078782 4 6 0.000020924 0.000011433 0.000078781 5 6 0.000004874 -0.000018560 -0.000021703 6 6 -0.000016305 0.000008329 -0.000127927 7 1 0.000003232 0.000027349 0.000000924 8 1 -0.000012061 0.000003283 -0.000017486 9 1 0.000000388 0.000001645 -0.000001857 10 6 0.000007043 -0.000010032 0.000167204 11 6 0.000007043 0.000010044 0.000167203 12 1 0.000000388 -0.000001645 -0.000001857 13 1 -0.000012061 -0.000003284 -0.000017485 14 1 0.000003232 -0.000027349 0.000000926 15 16 -0.000052113 0.000000000 0.000024757 16 8 -0.000230381 -0.000000007 -0.000164625 17 8 0.000254327 -0.000000002 -0.000100534 18 1 0.000005989 -0.000006136 0.000042265 19 1 0.000005989 0.000006139 0.000042264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254327 RMS 0.000068737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000242103 RMS 0.000078849 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00703 0.01195 0.01426 0.01624 0.02083 Eigenvalues --- 0.02100 0.02104 0.02118 0.02135 0.02139 Eigenvalues --- 0.03178 0.04775 0.05814 0.05989 0.06476 Eigenvalues --- 0.08094 0.08567 0.08606 0.09184 0.09351 Eigenvalues --- 0.10596 0.13482 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22541 0.23230 0.24039 Eigenvalues --- 0.24646 0.27370 0.27455 0.32130 0.32602 Eigenvalues --- 0.32602 0.32617 0.32617 0.33069 0.34877 Eigenvalues --- 0.34877 0.34996 0.34996 0.38719 0.41783 Eigenvalues --- 0.44102 0.45681 0.46113 0.46654 0.97458 Eigenvalues --- 0.97600 RFO step: Lambda=-4.20836935D-05 EMin= 7.03085817D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01027593 RMS(Int)= 0.00005641 Iteration 2 RMS(Cart)= 0.00007262 RMS(Int)= 0.00000642 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000642 ClnCor: largest displacement from symmetrization is 1.11D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65017 -0.00002 0.00000 -0.00006 -0.00006 2.65011 R2 2.63761 0.00000 0.00000 -0.00002 -0.00002 2.63758 R3 2.05874 -0.00001 0.00000 -0.00003 -0.00003 2.05871 R4 2.63270 -0.00002 0.00000 -0.00003 -0.00003 2.63267 R5 2.05682 0.00000 0.00000 0.00000 0.00000 2.05682 R6 2.68207 0.00000 0.00000 -0.00002 -0.00001 2.68206 R7 2.81688 0.00000 0.00000 -0.00001 -0.00001 2.81688 R8 2.63270 -0.00002 0.00000 -0.00003 -0.00003 2.63267 R9 2.81688 0.00000 0.00000 -0.00001 -0.00001 2.81688 R10 2.65017 -0.00002 0.00000 -0.00006 -0.00006 2.65011 R11 2.05682 0.00000 0.00000 0.00000 0.00000 2.05682 R12 2.05874 -0.00001 0.00000 -0.00003 -0.00003 2.05871 R13 2.09729 -0.00002 0.00000 -0.00005 -0.00005 2.09724 R14 3.36306 -0.00002 0.00000 -0.00003 -0.00004 3.36302 R15 2.09756 -0.00004 0.00000 -0.00012 -0.00012 2.09744 R16 2.09729 -0.00002 0.00000 -0.00005 -0.00005 2.09724 R17 3.36306 -0.00002 0.00000 -0.00003 -0.00004 3.36302 R18 2.09756 -0.00004 0.00000 -0.00012 -0.00012 2.09744 R19 2.73315 -0.00007 0.00000 -0.00007 -0.00007 2.73308 R20 2.73374 -0.00008 0.00000 -0.00009 -0.00009 2.73366 A1 2.10261 0.00000 0.00000 -0.00001 -0.00001 2.10260 A2 2.08631 0.00000 0.00000 -0.00001 -0.00001 2.08629 A3 2.09427 0.00000 0.00000 0.00002 0.00002 2.09429 A4 2.08384 0.00000 0.00000 0.00003 0.00003 2.08387 A5 2.09767 0.00000 0.00000 -0.00001 -0.00002 2.09765 A6 2.10167 0.00000 0.00000 -0.00001 -0.00001 2.10166 A7 2.09673 0.00000 0.00000 -0.00002 -0.00002 2.09671 A8 2.17240 0.00001 0.00000 -0.00007 -0.00006 2.17234 A9 2.01402 -0.00001 0.00000 0.00013 0.00011 2.01413 A10 2.09673 0.00000 0.00000 -0.00002 -0.00002 2.09671 A11 2.01402 -0.00001 0.00000 0.00013 0.00011 2.01413 A12 2.17240 0.00001 0.00000 -0.00007 -0.00006 2.17234 A13 2.08384 0.00000 0.00000 0.00003 0.00003 2.08387 A14 2.10167 0.00000 0.00000 -0.00001 -0.00001 2.10166 A15 2.09767 0.00000 0.00000 -0.00001 -0.00002 2.09765 A16 2.10261 0.00000 0.00000 -0.00001 -0.00001 2.10260 A17 2.09427 0.00000 0.00000 0.00002 0.00002 2.09429 A18 2.08631 0.00000 0.00000 -0.00001 -0.00001 2.08629 A19 1.94818 0.00010 0.00000 0.00187 0.00188 1.95006 A20 1.83581 0.00003 0.00000 0.00050 0.00048 1.83629 A21 1.94708 -0.00012 0.00000 -0.00209 -0.00208 1.94500 A22 1.95974 0.00005 0.00000 0.00163 0.00163 1.96137 A23 1.81676 0.00001 0.00000 -0.00008 -0.00008 1.81668 A24 1.95974 -0.00007 0.00000 -0.00187 -0.00186 1.95788 A25 1.94818 0.00010 0.00000 0.00187 0.00188 1.95006 A26 1.83581 0.00003 0.00000 0.00050 0.00048 1.83629 A27 1.94708 -0.00012 0.00000 -0.00209 -0.00208 1.94500 A28 1.95974 0.00005 0.00000 0.00163 0.00163 1.96137 A29 1.81676 0.00001 0.00000 -0.00008 -0.00008 1.81668 A30 1.95974 -0.00007 0.00000 -0.00187 -0.00186 1.95788 A31 1.72036 -0.00002 0.00000 0.00030 0.00027 1.72063 A32 1.90825 0.00008 0.00000 0.00101 0.00102 1.90927 A33 1.90956 -0.00006 0.00000 -0.00107 -0.00107 1.90849 A34 1.90825 0.00008 0.00000 0.00101 0.00102 1.90927 A35 1.90956 -0.00006 0.00000 -0.00107 -0.00107 1.90849 A36 2.07469 -0.00001 0.00000 -0.00010 -0.00011 2.07458 D1 -0.00197 0.00007 0.00000 0.00296 0.00296 0.00099 D2 -3.14130 -0.00003 0.00000 -0.00145 -0.00145 3.14043 D3 3.13867 0.00006 0.00000 0.00298 0.00298 -3.14153 D4 -0.00066 -0.00003 0.00000 -0.00143 -0.00143 -0.00209 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14064 0.00000 0.00000 0.00002 0.00002 3.14066 D7 -3.14064 0.00000 0.00000 -0.00002 -0.00002 -3.14066 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00196 -0.00007 0.00000 -0.00295 -0.00295 -0.00099 D10 -3.13041 -0.00018 0.00000 -0.00846 -0.00846 -3.13887 D11 3.14129 0.00003 0.00000 0.00147 0.00147 -3.14042 D12 0.00892 -0.00008 0.00000 -0.00404 -0.00404 0.00488 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.13317 -0.00010 0.00000 -0.00503 -0.00503 -3.13821 D15 3.13317 0.00010 0.00000 0.00503 0.00503 3.13821 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.94340 0.00007 0.00000 0.01171 0.01171 0.95511 D18 3.07309 0.00021 0.00000 0.01507 0.01507 3.08816 D19 -1.08104 0.00007 0.00000 0.01194 0.01194 -1.06910 D20 -2.18936 -0.00004 0.00000 0.00643 0.00643 -2.18293 D21 -0.05967 0.00010 0.00000 0.00979 0.00979 -0.04988 D22 2.06939 -0.00003 0.00000 0.00666 0.00666 2.07605 D23 -0.00196 0.00007 0.00000 0.00295 0.00295 0.00099 D24 -3.14129 -0.00003 0.00000 -0.00147 -0.00147 3.14042 D25 3.13041 0.00018 0.00000 0.00846 0.00846 3.13887 D26 -0.00892 0.00008 0.00000 0.00404 0.00404 -0.00488 D27 2.18936 0.00004 0.00000 -0.00643 -0.00643 2.18293 D28 0.05967 -0.00010 0.00000 -0.00979 -0.00979 0.04988 D29 -2.06939 0.00003 0.00000 -0.00666 -0.00666 -2.07605 D30 -0.94340 -0.00007 0.00000 -0.01171 -0.01171 -0.95511 D31 -3.07309 -0.00021 0.00000 -0.01507 -0.01507 -3.08816 D32 1.08104 -0.00007 0.00000 -0.01194 -0.01194 1.06910 D33 0.00197 -0.00007 0.00000 -0.00296 -0.00296 -0.00099 D34 -3.13867 -0.00006 0.00000 -0.00298 -0.00298 3.14153 D35 3.14130 0.00003 0.00000 0.00145 0.00145 -3.14043 D36 0.00066 0.00003 0.00000 0.00143 0.00143 0.00209 D37 0.08269 -0.00014 0.00000 -0.01357 -0.01357 0.06911 D38 -1.90805 -0.00024 0.00000 -0.01516 -0.01516 -1.92321 D39 2.07530 -0.00024 0.00000 -0.01497 -0.01498 2.06032 D40 2.20486 0.00003 0.00000 -0.01003 -0.01003 2.19483 D41 0.21412 -0.00007 0.00000 -0.01161 -0.01161 0.20251 D42 -2.08572 -0.00007 0.00000 -0.01143 -0.01143 -2.09715 D43 -2.03814 0.00003 0.00000 -0.01029 -0.01029 -2.04843 D44 2.25430 -0.00007 0.00000 -0.01187 -0.01187 2.24244 D45 -0.04554 -0.00007 0.00000 -0.01169 -0.01169 -0.05722 D46 -0.08269 0.00014 0.00000 0.01357 0.01357 -0.06911 D47 1.90805 0.00024 0.00000 0.01516 0.01516 1.92321 D48 -2.07530 0.00024 0.00000 0.01497 0.01498 -2.06032 D49 -2.20486 -0.00003 0.00000 0.01003 0.01003 -2.19483 D50 -0.21412 0.00007 0.00000 0.01161 0.01161 -0.20251 D51 2.08572 0.00007 0.00000 0.01143 0.01143 2.09715 D52 2.03814 -0.00003 0.00000 0.01029 0.01029 2.04843 D53 -2.25430 0.00007 0.00000 0.01187 0.01187 -2.24244 D54 0.04554 0.00007 0.00000 0.01169 0.01169 0.05722 Item Value Threshold Converged? Maximum Force 0.000242 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.044007 0.001800 NO RMS Displacement 0.010275 0.001200 NO Predicted change in Energy=-2.114919D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.291239 0.232204 -0.006958 2 6 0 -3.497450 -0.478937 0.070493 3 6 0 -4.699940 0.220425 0.146453 4 6 0 -4.699950 1.639709 0.146406 5 6 0 -3.497469 2.339083 0.070399 6 6 0 -2.291249 1.627954 -0.007004 7 1 0 -6.104221 -1.130338 1.085629 8 1 0 -1.349591 -0.312401 -0.066502 9 1 0 -3.492134 -1.567343 0.069093 10 6 0 -6.043486 -0.418986 0.235940 11 6 0 -6.043504 2.279107 0.235850 12 1 0 -3.492169 3.427489 0.068927 13 1 0 -1.349609 2.172569 -0.066584 14 1 0 -6.104250 2.990515 1.085492 15 16 0 -7.192765 0.930058 0.398236 16 8 0 -7.747751 0.930098 1.733801 17 8 0 -8.094681 0.930014 -0.732768 18 1 0 -6.255230 2.904817 -0.656098 19 1 0 -6.255202 -1.044758 -0.655967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402378 0.000000 3 C 2.413610 1.393148 0.000000 4 C 2.794008 2.437300 1.419284 0.000000 5 C 2.428974 2.818020 2.437300 1.393148 0.000000 6 C 1.395750 2.428974 2.794008 2.413610 1.402378 7 H 4.193936 2.872296 2.163011 3.244577 4.456763 8 H 1.089423 2.158656 3.399131 3.883423 3.415039 9 H 2.164787 1.088420 2.158911 3.427825 3.906430 10 C 3.816071 2.552110 1.490627 2.459945 3.757199 11 C 4.281152 3.757199 2.459945 1.490627 2.552110 12 H 3.414358 3.906430 3.427825 2.158911 1.088420 13 H 2.157600 3.415039 3.883423 3.399131 2.158656 14 H 4.831230 4.456763 3.244577 2.163011 2.872296 15 S 4.967508 3.968380 2.604064 2.604064 3.968380 16 O 5.769820 4.776718 3.508912 3.508912 4.776718 17 O 5.890133 4.874926 3.577822 3.577822 4.874926 18 H 4.824672 4.425277 3.204524 2.159492 2.907421 19 H 4.214836 2.907421 2.159492 3.204524 4.425277 6 7 8 9 10 6 C 0.000000 7 H 4.831230 0.000000 8 H 2.157600 4.960134 0.000000 9 H 3.414358 2.836780 2.486716 0.000000 10 C 4.281152 1.109812 4.704835 2.802848 0.000000 11 C 3.816071 3.514275 5.370303 4.618710 2.698093 12 H 2.164787 5.350728 4.312280 4.994832 4.618710 13 H 1.089423 5.902807 2.484970 4.312280 5.370303 14 H 4.193936 4.120854 5.902807 5.350728 3.514275 15 S 4.967508 2.429541 5.991858 4.476608 1.779636 16 O 5.769820 2.714170 6.761756 5.207566 2.639723 17 O 5.890133 3.393162 6.890845 5.297472 2.639242 18 H 4.214836 4.397602 5.896050 5.306677 3.447932 19 H 4.824672 1.750222 4.994881 2.904023 1.109916 11 12 13 14 15 11 C 0.000000 12 H 2.802848 0.000000 13 H 4.704835 2.486716 0.000000 14 H 1.109812 2.836780 4.960134 0.000000 15 S 1.779636 4.476608 5.991858 2.429541 0.000000 16 O 2.639723 5.207566 6.761756 2.714170 1.446286 17 O 2.639242 5.297472 6.890845 3.393162 1.446590 18 H 1.109916 2.904023 4.994881 1.750222 2.426988 19 H 3.447932 5.306677 5.896050 4.397602 2.426988 16 17 18 19 16 O 0.000000 17 O 2.490848 0.000000 18 H 3.440749 2.699872 0.000000 19 H 3.440749 2.699872 3.949576 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017881 3.111368 -0.697875 2 6 0 -0.005299 1.902893 -1.409010 3 6 0 -0.029606 0.698254 -0.709642 4 6 0 -0.029606 0.698254 0.709642 5 6 0 -0.005299 1.902893 1.409010 6 6 0 0.017881 3.111368 0.697875 7 1 0 0.789455 -0.779290 -2.060427 8 1 0 0.036855 4.054703 -1.242485 9 1 0 -0.006288 1.908302 -2.497416 10 6 0 -0.052213 -0.648082 -1.349047 11 6 0 -0.052213 -0.648082 1.349047 12 1 0 -0.006288 1.908302 2.497416 13 1 0 0.036855 4.054703 1.242485 14 1 0 0.789455 -0.779290 2.060427 15 16 0 0.013964 -1.806873 0.000000 16 8 0 1.298734 -2.471033 0.000000 17 8 0 -1.188146 -2.611581 0.000000 18 1 0 -0.958662 -0.784874 1.974788 19 1 0 -0.958662 -0.784874 -1.974788 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5272473 0.6761574 0.6003127 Standard basis: VSTO-6G (5D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9719897578 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= T EigKep= 7.07D-01 NBF= 32 25 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 32 25 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_irc_prod_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999918 0.000000 0.000000 0.012832 Ang= 1.47 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902527. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 33 J= 22 Cut=1.00D-07 Err=1.47D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.101578745894 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011501 -0.000008317 0.000040623 2 6 -0.000018865 -0.000007682 -0.000282846 3 6 -0.000014494 0.000006978 0.000131911 4 6 -0.000014494 -0.000006969 0.000131911 5 6 -0.000018866 0.000007663 -0.000282846 6 6 0.000011501 0.000008320 0.000040623 7 1 0.000059030 0.000172224 0.000008311 8 1 -0.000001237 0.000000220 -0.000010812 9 1 0.000005042 -0.000003136 0.000095056 10 6 0.000012187 0.000030159 0.000072993 11 6 0.000012188 -0.000030154 0.000072995 12 1 0.000005042 0.000003142 0.000095055 13 1 -0.000001237 -0.000000221 -0.000010812 14 1 0.000059032 -0.000172222 0.000008323 15 16 0.000012584 0.000000007 0.000200349 16 8 -0.000125805 -0.000000006 -0.000142995 17 8 0.000125809 -0.000000004 -0.000135847 18 1 -0.000059460 0.000173130 -0.000016001 19 1 -0.000059458 -0.000173132 -0.000015990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000282846 RMS 0.000091366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121802 RMS 0.000045927 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.33D-05 DEPred=-2.11D-05 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 6.69D-02 DXNew= 5.0454D-01 2.0074D-01 Trust test= 1.57D+00 RLast= 6.69D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00211 0.01195 0.01442 0.01624 0.02077 Eigenvalues --- 0.02100 0.02104 0.02120 0.02135 0.02483 Eigenvalues --- 0.03177 0.05609 0.05814 0.05989 0.06457 Eigenvalues --- 0.08098 0.08571 0.08610 0.09187 0.09349 Eigenvalues --- 0.10591 0.13487 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22541 0.23237 0.24046 Eigenvalues --- 0.24651 0.27375 0.27457 0.32135 0.32602 Eigenvalues --- 0.32608 0.32617 0.32989 0.33102 0.34877 Eigenvalues --- 0.34878 0.34996 0.34996 0.38721 0.41783 Eigenvalues --- 0.44107 0.45685 0.46113 0.46664 0.97506 Eigenvalues --- 0.97598 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.43509114D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.39848 -1.39848 Iteration 1 RMS(Cart)= 0.02386045 RMS(Int)= 0.00030268 Iteration 2 RMS(Cart)= 0.00037463 RMS(Int)= 0.00005822 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005822 ClnCor: largest displacement from symmetrization is 6.71D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65011 0.00001 -0.00008 0.00007 0.00000 2.65011 R2 2.63758 0.00001 -0.00003 0.00006 0.00005 2.63763 R3 2.05871 0.00000 -0.00005 0.00001 -0.00003 2.05868 R4 2.63267 0.00001 -0.00004 0.00007 0.00002 2.63269 R5 2.05682 0.00000 -0.00001 0.00002 0.00002 2.05683 R6 2.68206 -0.00001 -0.00002 -0.00006 -0.00007 2.68199 R7 2.81688 -0.00002 -0.00001 -0.00015 -0.00014 2.81673 R8 2.63267 0.00001 -0.00004 0.00007 0.00002 2.63269 R9 2.81688 -0.00002 -0.00001 -0.00015 -0.00014 2.81673 R10 2.65011 0.00001 -0.00008 0.00007 0.00000 2.65011 R11 2.05682 0.00000 -0.00001 0.00002 0.00002 2.05683 R12 2.05871 0.00000 -0.00005 0.00001 -0.00003 2.05868 R13 2.09724 -0.00011 -0.00007 -0.00076 -0.00083 2.09641 R14 3.36302 -0.00002 -0.00005 -0.00013 -0.00021 3.36281 R15 2.09744 0.00012 -0.00017 0.00096 0.00079 2.09823 R16 2.09724 -0.00011 -0.00007 -0.00076 -0.00083 2.09641 R17 3.36302 -0.00002 -0.00005 -0.00013 -0.00021 3.36281 R18 2.09744 0.00012 -0.00017 0.00096 0.00079 2.09823 R19 2.73308 -0.00008 -0.00010 -0.00017 -0.00027 2.73282 R20 2.73366 0.00003 -0.00012 0.00011 -0.00001 2.73365 A1 2.10260 0.00000 -0.00001 -0.00003 -0.00003 2.10257 A2 2.08629 0.00000 -0.00002 0.00002 0.00000 2.08629 A3 2.09429 0.00000 0.00003 0.00001 0.00003 2.09432 A4 2.08387 0.00000 0.00004 0.00004 0.00005 2.08392 A5 2.09765 0.00000 -0.00002 0.00001 -0.00001 2.09764 A6 2.10166 0.00000 -0.00002 -0.00003 -0.00004 2.10163 A7 2.09671 0.00000 -0.00002 0.00000 -0.00001 2.09670 A8 2.17234 0.00000 -0.00009 -0.00019 -0.00018 2.17216 A9 2.01413 0.00000 0.00015 0.00019 0.00019 2.01432 A10 2.09671 0.00000 -0.00002 0.00000 -0.00001 2.09670 A11 2.01413 0.00000 0.00015 0.00019 0.00019 2.01432 A12 2.17234 0.00000 -0.00009 -0.00019 -0.00018 2.17216 A13 2.08387 0.00000 0.00004 0.00004 0.00005 2.08392 A14 2.10166 0.00000 -0.00002 -0.00003 -0.00004 2.10163 A15 2.09765 0.00000 -0.00002 0.00001 -0.00001 2.09764 A16 2.10260 0.00000 -0.00001 -0.00003 -0.00003 2.10257 A17 2.09429 0.00000 0.00003 0.00001 0.00003 2.09432 A18 2.08629 0.00000 -0.00002 0.00002 0.00000 2.08629 A19 1.95006 0.00001 0.00263 -0.00099 0.00171 1.95176 A20 1.83629 0.00001 0.00067 0.00042 0.00084 1.83713 A21 1.94500 -0.00002 -0.00291 0.00074 -0.00209 1.94291 A22 1.96137 -0.00001 0.00228 -0.00072 0.00162 1.96299 A23 1.81668 0.00000 -0.00011 0.00003 -0.00011 1.81657 A24 1.95788 0.00000 -0.00260 0.00050 -0.00204 1.95584 A25 1.95006 0.00001 0.00263 -0.00099 0.00171 1.95176 A26 1.83629 0.00001 0.00067 0.00042 0.00084 1.83713 A27 1.94500 -0.00002 -0.00291 0.00074 -0.00209 1.94291 A28 1.96137 -0.00001 0.00228 -0.00072 0.00162 1.96299 A29 1.81668 0.00000 -0.00011 0.00003 -0.00011 1.81657 A30 1.95788 0.00000 -0.00260 0.00050 -0.00204 1.95584 A31 1.72063 0.00000 0.00037 0.00045 0.00051 1.72113 A32 1.90927 0.00003 0.00143 0.00037 0.00188 1.91115 A33 1.90849 -0.00003 -0.00149 -0.00059 -0.00201 1.90649 A34 1.90927 0.00003 0.00143 0.00037 0.00188 1.91115 A35 1.90849 -0.00003 -0.00149 -0.00059 -0.00201 1.90649 A36 2.07458 0.00000 -0.00015 0.00006 -0.00014 2.07444 D1 0.00099 -0.00002 0.00413 -0.00359 0.00054 0.00153 D2 3.14043 0.00004 -0.00203 0.00500 0.00297 -3.13978 D3 -3.14153 -0.00002 0.00417 -0.00359 0.00058 -3.14095 D4 -0.00209 0.00004 -0.00200 0.00501 0.00301 0.00092 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14066 0.00000 0.00003 0.00000 0.00004 3.14070 D7 -3.14066 0.00000 -0.00003 0.00000 -0.00004 -3.14070 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00099 0.00002 -0.00412 0.00358 -0.00054 -0.00153 D10 -3.13887 -0.00001 -0.01183 0.00442 -0.00742 3.13690 D11 -3.14042 -0.00004 0.00206 -0.00504 -0.00298 3.13979 D12 0.00488 -0.00006 -0.00565 -0.00420 -0.00985 -0.00497 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.13821 -0.00002 -0.00704 0.00076 -0.00627 3.13870 D15 3.13821 0.00002 0.00704 -0.00076 0.00627 -3.13870 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.95511 0.00007 0.01638 0.01294 0.02934 0.98446 D18 3.08816 0.00007 0.02108 0.01176 0.03285 3.12101 D19 -1.06910 0.00007 0.01670 0.01306 0.02973 -1.03936 D20 -2.18293 0.00004 0.00899 0.01374 0.02276 -2.16017 D21 -0.04988 0.00004 0.01370 0.01257 0.02627 -0.02361 D22 2.07605 0.00004 0.00931 0.01386 0.02315 2.09920 D23 0.00099 -0.00002 0.00412 -0.00358 0.00054 0.00153 D24 3.14042 0.00004 -0.00206 0.00504 0.00298 -3.13979 D25 3.13887 0.00001 0.01183 -0.00442 0.00742 -3.13690 D26 -0.00488 0.00006 0.00565 0.00420 0.00985 0.00497 D27 2.18293 -0.00004 -0.00899 -0.01374 -0.02276 2.16017 D28 0.04988 -0.00004 -0.01370 -0.01257 -0.02627 0.02361 D29 -2.07605 -0.00004 -0.00931 -0.01386 -0.02315 -2.09920 D30 -0.95511 -0.00007 -0.01638 -0.01294 -0.02934 -0.98446 D31 -3.08816 -0.00007 -0.02108 -0.01176 -0.03285 -3.12101 D32 1.06910 -0.00007 -0.01670 -0.01306 -0.02973 1.03936 D33 -0.00099 0.00002 -0.00413 0.00359 -0.00054 -0.00153 D34 3.14153 0.00002 -0.00417 0.00359 -0.00058 3.14095 D35 -3.14043 -0.00004 0.00203 -0.00500 -0.00297 3.13978 D36 0.00209 -0.00004 0.00200 -0.00501 -0.00301 -0.00092 D37 0.06911 -0.00006 -0.01898 -0.01741 -0.03640 0.03271 D38 -1.92321 -0.00009 -0.02120 -0.01815 -0.03932 -1.96253 D39 2.06032 -0.00010 -0.02095 -0.01806 -0.03903 2.02128 D40 2.19483 -0.00005 -0.01403 -0.01877 -0.03281 2.16201 D41 0.20251 -0.00008 -0.01624 -0.01951 -0.03574 0.16677 D42 -2.09715 -0.00009 -0.01599 -0.01941 -0.03545 -2.13260 D43 -2.04843 -0.00005 -0.01438 -0.01887 -0.03324 -2.08167 D44 2.24244 -0.00008 -0.01660 -0.01961 -0.03616 2.20628 D45 -0.05722 -0.00009 -0.01635 -0.01952 -0.03587 -0.09310 D46 -0.06911 0.00006 0.01898 0.01741 0.03640 -0.03271 D47 1.92321 0.00009 0.02120 0.01815 0.03932 1.96253 D48 -2.06032 0.00010 0.02095 0.01806 0.03903 -2.02128 D49 -2.19483 0.00005 0.01403 0.01877 0.03281 -2.16201 D50 -0.20251 0.00008 0.01624 0.01951 0.03574 -0.16677 D51 2.09715 0.00009 0.01599 0.01941 0.03545 2.13260 D52 2.04843 0.00005 0.01438 0.01887 0.03324 2.08167 D53 -2.24244 0.00008 0.01660 0.01961 0.03616 -2.20628 D54 0.05722 0.00009 0.01635 0.01952 0.03587 0.09310 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.098164 0.001800 NO RMS Displacement 0.023857 0.001200 NO Predicted change in Energy=-3.534876D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.292025 0.232191 -0.022024 2 6 0 -3.497255 -0.478908 0.069757 3 6 0 -4.698825 0.220443 0.159344 4 6 0 -4.698835 1.639692 0.159297 5 6 0 -3.497275 2.339054 0.069663 6 6 0 -2.292035 1.627966 -0.022070 7 1 0 -6.107111 -1.113211 1.118615 8 1 0 -1.351186 -0.312438 -0.092785 9 1 0 -3.491772 -1.567322 0.071084 10 6 0 -6.041708 -0.419195 0.255616 11 6 0 -6.041727 2.279318 0.255527 12 1 0 -3.491807 3.427469 0.070918 13 1 0 -1.351203 2.172603 -0.092867 14 1 0 -6.107140 2.973391 1.118480 15 16 0 -7.195408 0.930057 0.378899 16 8 0 -7.799576 0.930097 1.692793 17 8 0 -8.054836 0.930013 -0.784714 18 1 0 -6.246096 2.923541 -0.625414 19 1 0 -6.246068 -1.063479 -0.625282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402379 0.000000 3 C 2.413653 1.393158 0.000000 4 C 2.794043 2.437269 1.419250 0.000000 5 C 2.428972 2.817963 2.437269 1.393158 0.000000 6 C 1.395774 2.428972 2.794043 2.413653 1.402379 7 H 4.203100 2.883365 2.163817 3.237594 4.453053 8 H 1.089406 2.158644 3.399150 3.883441 3.415040 9 H 2.164789 1.088429 2.158905 3.427787 3.906381 10 C 3.815955 2.551931 1.490550 2.460001 3.757214 11 C 4.281125 3.757214 2.460001 1.490550 2.551931 12 H 3.414369 3.906381 3.427787 2.158905 1.088429 13 H 2.157628 3.415040 3.883441 3.399150 2.158644 14 H 4.834255 4.453053 3.237594 2.163817 2.883365 15 S 4.968996 3.969520 2.604742 2.604742 3.969520 16 O 5.810403 4.809314 3.531250 3.531250 4.809314 17 O 5.854797 4.846311 3.557745 3.557745 4.846311 18 H 4.821009 4.429001 3.211951 2.158253 2.894957 19 H 4.204420 2.894957 2.158253 3.211951 4.429001 6 7 8 9 10 6 C 0.000000 7 H 4.834255 0.000000 8 H 2.157628 4.972681 0.000000 9 H 3.414369 2.853688 2.486704 0.000000 10 C 4.281125 1.109371 4.704655 2.802574 0.000000 11 C 3.815955 3.501207 5.370260 4.618759 2.698513 12 H 2.164789 5.343712 4.312303 4.994791 4.618759 13 H 1.089406 5.906177 2.485040 4.312303 5.370260 14 H 4.203100 4.086602 5.906177 5.343712 3.501207 15 S 4.968996 2.430333 5.993430 4.477563 1.779523 16 O 5.810403 2.714632 6.805432 5.236813 2.641243 17 O 5.854797 3.404565 6.852837 5.271682 2.637296 18 H 4.204420 4.399582 5.891977 5.314063 3.462928 19 H 4.821009 1.750131 4.980712 2.885296 1.110336 11 12 13 14 15 11 C 0.000000 12 H 2.802574 0.000000 13 H 4.704655 2.486704 0.000000 14 H 1.109371 2.853688 4.972681 0.000000 15 S 1.779523 4.477563 5.993430 2.430333 0.000000 16 O 2.641243 5.236813 6.805432 2.714632 1.446145 17 O 2.637296 5.271682 6.852837 3.404565 1.446587 18 H 1.110336 2.885296 4.980712 1.750131 2.425657 19 H 3.462928 5.314063 5.891977 4.399582 2.425657 16 17 18 19 16 O 0.000000 17 O 2.490622 0.000000 18 H 3.429461 2.696492 0.000000 19 H 3.429461 2.696492 3.987020 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006200 3.112261 -0.697887 2 6 0 -0.000500 1.903557 -1.408981 3 6 0 -0.009041 0.698685 -0.709625 4 6 0 -0.009041 0.698685 0.709625 5 6 0 -0.000500 1.903557 1.408981 6 6 0 0.006200 3.112261 0.697887 7 1 0 0.832309 -0.783051 -2.043301 8 1 0 0.012277 4.055735 -1.242520 9 1 0 0.001232 1.908909 -2.497395 10 6 0 -0.022474 -0.647580 -1.349256 11 6 0 -0.022474 -0.647580 1.349256 12 1 0 0.001232 1.908909 2.497395 13 1 0 0.012277 4.055735 1.242520 14 1 0 0.832309 -0.783051 2.043301 15 16 0 0.006489 -1.807482 0.000000 16 8 0 1.266816 -2.516645 0.000000 17 8 0 -1.223249 -2.569293 0.000000 18 1 0 -0.917110 -0.779525 1.993510 19 1 0 -0.917110 -0.779525 -1.993510 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5277505 0.6758372 0.6000041 Standard basis: VSTO-6G (5D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9569566299 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= T EigKep= 7.07D-01 NBF= 32 25 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 32 25 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_irc_prod_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 0.002249 Ang= 0.26 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902527. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 33 J= 22 Cut=1.00D-07 Err=2.72D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.101622759493 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004764 0.000006992 0.000081056 2 6 0.000023322 -0.000012002 0.000031057 3 6 -0.000018957 0.000041267 0.000035241 4 6 -0.000018956 -0.000041265 0.000035244 5 6 0.000023322 0.000012005 0.000031056 6 6 -0.000004764 -0.000006986 0.000081056 7 1 0.000103028 0.000168123 0.000152194 8 1 0.000004566 -0.000000600 -0.000018037 9 1 -0.000002921 0.000000327 -0.000040365 10 6 -0.000025262 0.000005774 -0.000298351 11 6 -0.000025262 -0.000005795 -0.000298351 12 1 -0.000002921 -0.000000329 -0.000040365 13 1 0.000004566 0.000000599 -0.000018037 14 1 0.000103030 -0.000168112 0.000152205 15 16 0.000062941 0.000000000 0.000000320 16 8 0.000067124 0.000000001 0.000029999 17 8 -0.000105592 -0.000000004 -0.000084523 18 1 -0.000091250 0.000214790 0.000084293 19 1 -0.000091247 -0.000214785 0.000084308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298351 RMS 0.000091902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000165251 RMS 0.000064708 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.40D-05 DEPred=-3.53D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.82D-01 DXNew= 5.0454D-01 5.4524D-01 Trust test= 1.25D+00 RLast= 1.82D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00135 0.01194 0.01490 0.01624 0.02080 Eigenvalues --- 0.02100 0.02104 0.02135 0.02164 0.02481 Eigenvalues --- 0.03175 0.05812 0.05988 0.06304 0.07008 Eigenvalues --- 0.08105 0.08577 0.08617 0.09194 0.09345 Eigenvalues --- 0.10831 0.13495 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22542 0.23263 0.24058 Eigenvalues --- 0.24653 0.27384 0.27462 0.32143 0.32602 Eigenvalues --- 0.32617 0.32625 0.32992 0.33102 0.34877 Eigenvalues --- 0.34879 0.34996 0.34996 0.38724 0.41783 Eigenvalues --- 0.44108 0.45685 0.46113 0.46665 0.97562 Eigenvalues --- 0.97594 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.06957218D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.47575 -0.79888 0.32313 Iteration 1 RMS(Cart)= 0.01270016 RMS(Int)= 0.00008453 Iteration 2 RMS(Cart)= 0.00010222 RMS(Int)= 0.00002565 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002565 ClnCor: largest displacement from symmetrization is 1.44D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65011 -0.00001 0.00002 -0.00007 -0.00005 2.65007 R2 2.63763 -0.00001 0.00003 -0.00006 -0.00002 2.63761 R3 2.05868 0.00001 0.00000 0.00000 0.00000 2.05867 R4 2.63269 0.00002 0.00002 0.00003 0.00004 2.63273 R5 2.05683 0.00000 0.00001 -0.00001 0.00000 2.05683 R6 2.68199 0.00000 -0.00003 0.00000 -0.00003 2.68197 R7 2.81673 0.00001 -0.00007 0.00006 0.00000 2.81673 R8 2.63269 0.00002 0.00002 0.00003 0.00004 2.63273 R9 2.81673 0.00001 -0.00007 0.00006 0.00000 2.81673 R10 2.65011 -0.00001 0.00002 -0.00007 -0.00005 2.65007 R11 2.05683 0.00000 0.00001 -0.00001 0.00000 2.05683 R12 2.05868 0.00001 0.00000 0.00000 0.00000 2.05867 R13 2.09641 0.00001 -0.00038 0.00023 -0.00015 2.09626 R14 3.36281 0.00000 -0.00009 0.00004 -0.00006 3.36275 R15 2.09823 0.00007 0.00042 -0.00003 0.00038 2.09862 R16 2.09641 0.00001 -0.00038 0.00023 -0.00015 2.09626 R17 3.36281 0.00000 -0.00009 0.00004 -0.00006 3.36275 R18 2.09823 0.00007 0.00042 -0.00003 0.00038 2.09862 R19 2.73282 0.00000 -0.00010 0.00001 -0.00009 2.73272 R20 2.73365 0.00013 0.00002 0.00011 0.00013 2.73379 A1 2.10257 0.00000 -0.00001 0.00001 0.00000 2.10257 A2 2.08629 0.00000 0.00000 0.00001 0.00001 2.08630 A3 2.09432 0.00000 0.00001 -0.00001 -0.00001 2.09431 A4 2.08392 0.00000 0.00001 0.00001 0.00001 2.08393 A5 2.09764 0.00000 0.00000 -0.00001 -0.00001 2.09764 A6 2.10163 0.00000 -0.00001 0.00000 -0.00001 2.10162 A7 2.09670 0.00000 0.00000 -0.00003 -0.00002 2.09668 A8 2.17216 -0.00001 -0.00006 -0.00008 -0.00009 2.17208 A9 2.01432 0.00002 0.00006 0.00011 0.00010 2.01442 A10 2.09670 0.00000 0.00000 -0.00003 -0.00002 2.09668 A11 2.01432 0.00002 0.00006 0.00011 0.00010 2.01442 A12 2.17216 -0.00001 -0.00006 -0.00008 -0.00009 2.17208 A13 2.08392 0.00000 0.00001 0.00001 0.00001 2.08393 A14 2.10163 0.00000 -0.00001 0.00000 -0.00001 2.10162 A15 2.09764 0.00000 0.00000 -0.00001 -0.00001 2.09764 A16 2.10257 0.00000 -0.00001 0.00001 0.00000 2.10257 A17 2.09432 0.00000 0.00001 -0.00001 -0.00001 2.09431 A18 2.08629 0.00000 0.00000 0.00001 0.00001 2.08630 A19 1.95176 -0.00012 0.00020 -0.00181 -0.00157 1.95020 A20 1.83713 -0.00003 0.00025 -0.00006 0.00008 1.83721 A21 1.94291 0.00014 -0.00032 0.00183 0.00153 1.94444 A22 1.96299 -0.00005 0.00024 -0.00118 -0.00090 1.96209 A23 1.81657 0.00000 -0.00003 0.00007 0.00002 1.81660 A24 1.95584 0.00007 -0.00037 0.00118 0.00084 1.95668 A25 1.95176 -0.00012 0.00020 -0.00181 -0.00157 1.95020 A26 1.83713 -0.00003 0.00025 -0.00006 0.00008 1.83721 A27 1.94291 0.00014 -0.00032 0.00183 0.00153 1.94444 A28 1.96299 -0.00005 0.00024 -0.00118 -0.00090 1.96209 A29 1.81657 0.00000 -0.00003 0.00007 0.00002 1.81660 A30 1.95584 0.00007 -0.00037 0.00118 0.00084 1.95668 A31 1.72113 0.00003 0.00016 0.00025 0.00027 1.72140 A32 1.91115 -0.00009 0.00056 -0.00105 -0.00045 1.91069 A33 1.90649 0.00006 -0.00061 0.00090 0.00032 1.90681 A34 1.91115 -0.00009 0.00056 -0.00105 -0.00045 1.91069 A35 1.90649 0.00006 -0.00061 0.00090 0.00032 1.90681 A36 2.07444 0.00002 -0.00003 0.00009 0.00004 2.07447 D1 0.00153 -0.00001 -0.00070 0.00207 0.00137 0.00291 D2 -3.13978 0.00000 0.00188 -0.00234 -0.00046 -3.14024 D3 -3.14095 0.00000 -0.00069 0.00303 0.00234 -3.13861 D4 0.00092 0.00001 0.00189 -0.00138 0.00051 0.00143 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14070 0.00002 0.00001 0.00097 0.00098 -3.14151 D7 -3.14070 -0.00002 -0.00001 -0.00097 -0.00098 3.14151 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00153 0.00001 0.00069 -0.00206 -0.00137 -0.00290 D10 3.13690 0.00009 -0.00079 0.00014 -0.00066 3.13624 D11 3.13979 0.00000 -0.00189 0.00236 0.00047 3.14026 D12 -0.00497 0.00008 -0.00338 0.00456 0.00118 -0.00379 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.13870 0.00007 -0.00136 0.00201 0.00065 3.13935 D15 -3.13870 -0.00007 0.00136 -0.00201 -0.00065 -3.13935 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.98446 0.00006 0.01018 0.00582 0.01600 1.00046 D18 3.12101 -0.00009 0.01076 0.00330 0.01405 3.13506 D19 -1.03936 0.00005 0.01029 0.00571 0.01599 -1.02338 D20 -2.16017 0.00013 0.00875 0.00792 0.01669 -2.14348 D21 -0.02361 -0.00002 0.00933 0.00540 0.01473 -0.00888 D22 2.09920 0.00012 0.00886 0.00782 0.01667 2.11587 D23 0.00153 -0.00001 -0.00069 0.00206 0.00137 0.00290 D24 -3.13979 0.00000 0.00189 -0.00236 -0.00047 -3.14026 D25 -3.13690 -0.00009 0.00079 -0.00014 0.00066 -3.13624 D26 0.00497 -0.00008 0.00338 -0.00456 -0.00118 0.00379 D27 2.16017 -0.00013 -0.00875 -0.00792 -0.01669 2.14348 D28 0.02361 0.00002 -0.00933 -0.00540 -0.01473 0.00888 D29 -2.09920 -0.00012 -0.00886 -0.00782 -0.01667 -2.11587 D30 -0.98446 -0.00006 -0.01018 -0.00582 -0.01600 -1.00046 D31 -3.12101 0.00009 -0.01076 -0.00330 -0.01405 -3.13506 D32 1.03936 -0.00005 -0.01029 -0.00571 -0.01599 1.02338 D33 -0.00153 0.00001 0.00070 -0.00207 -0.00137 -0.00291 D34 3.14095 0.00000 0.00069 -0.00303 -0.00234 3.13861 D35 3.13978 0.00000 -0.00188 0.00234 0.00046 3.14024 D36 -0.00092 -0.00001 -0.00189 0.00138 -0.00051 -0.00143 D37 0.03271 0.00003 -0.01293 -0.00748 -0.02041 0.01230 D38 -1.96253 0.00014 -0.01381 -0.00609 -0.01989 -1.98241 D39 2.02128 0.00013 -0.01373 -0.00609 -0.01983 2.00145 D40 2.16201 -0.00017 -0.01237 -0.01042 -0.02280 2.13921 D41 0.16677 -0.00005 -0.01325 -0.00903 -0.02228 0.14450 D42 -2.13260 -0.00006 -0.01317 -0.00903 -0.02222 -2.15482 D43 -2.08167 -0.00016 -0.01249 -0.01033 -0.02281 -2.10448 D44 2.20628 -0.00004 -0.01337 -0.00894 -0.02228 2.18399 D45 -0.09310 -0.00005 -0.01329 -0.00893 -0.02223 -0.11532 D46 -0.03271 -0.00003 0.01293 0.00748 0.02041 -0.01230 D47 1.96253 -0.00014 0.01381 0.00609 0.01989 1.98241 D48 -2.02128 -0.00013 0.01373 0.00609 0.01983 -2.00145 D49 -2.16201 0.00017 0.01237 0.01042 0.02280 -2.13921 D50 -0.16677 0.00005 0.01325 0.00903 0.02228 -0.14450 D51 2.13260 0.00006 0.01317 0.00903 0.02222 2.15482 D52 2.08167 0.00016 0.01249 0.01033 0.02281 2.10448 D53 -2.20628 0.00004 0.01337 0.00894 0.02228 -2.18399 D54 0.09310 0.00005 0.01329 0.00893 0.02223 0.11532 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.050153 0.001800 NO RMS Displacement 0.012700 0.001200 NO Predicted change in Energy=-9.639870D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.292495 0.232196 -0.028234 2 6 0 -3.497258 -0.478893 0.069204 3 6 0 -4.698555 0.220450 0.162776 4 6 0 -4.698564 1.639686 0.162729 5 6 0 -3.497278 2.339039 0.069110 6 6 0 -2.292505 1.627960 -0.028280 7 1 0 -6.106677 -1.099960 1.137838 8 1 0 -1.352070 -0.312423 -0.104330 9 1 0 -3.491794 -1.567307 0.070073 10 6 0 -6.040980 -0.419329 0.264365 11 6 0 -6.040999 2.279452 0.264276 12 1 0 -3.491829 3.427453 0.069907 13 1 0 -1.352088 2.172588 -0.104413 14 1 0 -6.106706 2.960140 1.137704 15 16 0 -7.196494 0.930057 0.367031 16 8 0 -7.823109 0.930096 1.670313 17 8 0 -8.035816 0.930012 -0.811253 18 1 0 -6.243350 2.937582 -0.607055 19 1 0 -6.243322 -1.077520 -0.606921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402354 0.000000 3 C 2.413658 1.393179 0.000000 4 C 2.794041 2.437265 1.419236 0.000000 5 C 2.428943 2.817932 2.437265 1.393179 0.000000 6 C 1.395764 2.428943 2.794041 2.413658 1.402354 7 H 4.205039 2.887346 2.162645 3.230987 4.447230 8 H 1.089403 2.158624 3.399155 3.883436 3.415004 9 H 2.164762 1.088428 2.158920 3.427781 3.906349 10 C 3.815919 2.551893 1.490551 2.460071 3.757278 11 C 4.281133 3.757278 2.460071 1.490551 2.551893 12 H 3.414337 3.906349 3.427781 2.158920 1.088428 13 H 2.157612 3.415004 3.883436 3.399155 2.158624 14 H 4.832110 4.447230 3.230987 2.162645 2.887346 15 S 4.969150 3.969658 2.604796 2.604796 3.969658 16 O 5.827505 4.823047 3.541060 3.541060 4.823047 17 O 5.838305 4.833086 3.548172 3.548172 4.833086 18 H 4.823215 4.435160 3.218982 2.159506 2.890738 19 H 4.202293 2.890738 2.159506 3.218982 4.435160 6 7 8 9 10 6 C 0.000000 7 H 4.832110 0.000000 8 H 2.157612 4.976895 0.000000 9 H 3.414337 2.862892 2.486678 0.000000 10 C 4.281133 1.109292 4.704598 2.802490 0.000000 11 C 3.815919 3.491110 5.370265 4.618843 2.698781 12 H 2.164762 5.336232 4.312261 4.994759 4.618843 13 H 1.089403 5.904140 2.485011 4.312261 5.370265 14 H 4.205039 4.060100 5.904140 5.336232 3.491110 15 S 4.969150 2.429570 5.993599 4.477701 1.779492 16 O 5.827505 2.711235 6.824043 5.249579 2.640761 17 O 5.838305 3.411938 6.834899 5.259417 2.637621 18 H 4.202293 4.400577 5.894055 5.321991 3.474072 19 H 4.823215 1.750246 4.976175 2.875607 1.110540 11 12 13 14 15 11 C 0.000000 12 H 2.802490 0.000000 13 H 4.704598 2.486678 0.000000 14 H 1.109292 2.862892 4.976895 0.000000 15 S 1.779492 4.477701 5.993599 2.429570 0.000000 16 O 2.640761 5.249579 6.824043 2.711235 1.446096 17 O 2.637621 5.259417 6.834899 3.411938 1.446657 18 H 1.110540 2.875607 4.976175 1.750246 2.426414 19 H 3.474072 5.321991 5.894055 4.400577 2.426414 16 17 18 19 16 O 0.000000 17 O 2.490666 0.000000 18 H 3.422287 2.699068 0.000000 19 H 3.422287 2.699068 4.015102 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002663 3.112353 -0.697882 2 6 0 0.002663 1.903652 -1.408966 3 6 0 -0.000863 0.698726 -0.709618 4 6 0 -0.000863 0.698726 0.709618 5 6 0 0.002663 1.903652 1.408966 6 6 0 0.002663 3.112353 0.697882 7 1 0 0.857497 -0.783406 -2.030050 8 1 0 0.002589 4.055849 -1.242505 9 1 0 0.003934 1.909024 -2.497380 10 6 0 -0.007817 -0.647524 -1.349390 11 6 0 -0.007817 -0.647524 1.349390 12 1 0 0.003934 1.909024 2.497380 13 1 0 0.002589 4.055849 1.242505 14 1 0 0.857497 -0.783406 2.030050 15 16 0 0.001432 -1.807547 0.000000 16 8 0 1.249974 -2.537161 0.000000 17 8 0 -1.240664 -2.549176 0.000000 18 1 0 -0.892599 -0.778989 2.007551 19 1 0 -0.892599 -0.778989 -2.007551 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5277326 0.6758075 0.5999654 Standard basis: VSTO-6G (5D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9542513776 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= T EigKep= 7.07D-01 NBF= 32 25 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 32 25 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_irc_prod_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001258 Ang= 0.14 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902527. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 33 J= 22 Cut=1.00D-07 Err=1.20D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.101637666311 A.U. after 13 cycles NFock= 12 Conv=0.16D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005315 -0.000005479 0.000068063 2 6 -0.000004547 -0.000015507 -0.000114728 3 6 -0.000017667 0.000039328 0.000089543 4 6 -0.000017666 -0.000039323 0.000089545 5 6 -0.000004548 0.000015499 -0.000114729 6 6 0.000005315 0.000005484 0.000068063 7 1 0.000050083 0.000039997 0.000191779 8 1 0.000010775 -0.000002543 0.000027014 9 1 -0.000002106 -0.000000797 -0.000002122 10 6 -0.000029469 -0.000020506 -0.000405926 11 6 -0.000029469 0.000020478 -0.000405927 12 1 -0.000002106 0.000000797 -0.000002122 13 1 0.000010775 0.000002545 0.000027014 14 1 0.000050084 -0.000039984 0.000191782 15 16 0.000036177 -0.000000008 -0.000247772 16 8 0.000037282 0.000000006 0.000158592 17 8 -0.000058828 0.000000001 0.000041481 18 1 -0.000019700 0.000051526 0.000170224 19 1 -0.000019700 -0.000051515 0.000170227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000405927 RMS 0.000105137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000126775 RMS 0.000056157 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.49D-05 DEPred=-9.64D-06 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 8.4853D-01 3.2112D-01 Trust test= 1.55D+00 RLast= 1.07D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00103 0.01194 0.01472 0.01624 0.02100 Eigenvalues --- 0.02103 0.02104 0.02135 0.02140 0.02603 Eigenvalues --- 0.03175 0.05813 0.05873 0.05988 0.06568 Eigenvalues --- 0.08107 0.08578 0.08617 0.09197 0.09344 Eigenvalues --- 0.10650 0.13497 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22542 0.23247 0.24061 Eigenvalues --- 0.24653 0.27387 0.27464 0.32145 0.32602 Eigenvalues --- 0.32616 0.32617 0.33078 0.33604 0.34877 Eigenvalues --- 0.34879 0.34996 0.34996 0.38727 0.41783 Eigenvalues --- 0.44111 0.45685 0.46113 0.46664 0.97519 Eigenvalues --- 0.97793 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.38492542D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.77588 -0.68691 -0.69090 0.60192 Iteration 1 RMS(Cart)= 0.00745834 RMS(Int)= 0.00003532 Iteration 2 RMS(Cart)= 0.00003976 RMS(Int)= 0.00001138 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001138 ClnCor: largest displacement from symmetrization is 1.02D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65007 0.00001 0.00000 -0.00001 -0.00001 2.65006 R2 2.63761 0.00001 0.00000 0.00003 0.00003 2.63764 R3 2.05867 0.00001 0.00001 0.00001 0.00003 2.05870 R4 2.63273 0.00002 0.00005 0.00000 0.00005 2.63277 R5 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R6 2.68197 -0.00001 -0.00002 -0.00003 -0.00005 2.68192 R7 2.81673 0.00000 -0.00001 0.00000 -0.00001 2.81673 R8 2.63273 0.00002 0.00005 0.00000 0.00005 2.63277 R9 2.81673 0.00000 -0.00001 0.00000 -0.00001 2.81673 R10 2.65007 0.00001 0.00000 -0.00001 -0.00001 2.65006 R11 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R12 2.05867 0.00001 0.00001 0.00001 0.00003 2.05870 R13 2.09626 0.00012 -0.00016 0.00083 0.00067 2.09693 R14 3.36275 0.00001 -0.00004 0.00004 0.00001 3.36276 R15 2.09862 -0.00010 0.00044 -0.00099 -0.00055 2.09806 R16 2.09626 0.00012 -0.00016 0.00083 0.00067 2.09693 R17 3.36275 0.00001 -0.00004 0.00004 0.00001 3.36276 R18 2.09862 -0.00010 0.00044 -0.00099 -0.00055 2.09806 R19 2.73272 0.00013 -0.00005 0.00024 0.00018 2.73291 R20 2.73379 0.00000 0.00015 -0.00016 0.00000 2.73378 A1 2.10257 0.00000 0.00000 -0.00001 0.00000 2.10257 A2 2.08630 0.00000 0.00001 0.00001 0.00002 2.08632 A3 2.09431 0.00000 -0.00002 0.00000 -0.00002 2.09430 A4 2.08393 0.00000 0.00000 0.00001 0.00001 2.08393 A5 2.09764 0.00000 0.00000 0.00001 0.00002 2.09765 A6 2.10162 0.00000 0.00000 -0.00002 -0.00002 2.10160 A7 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A8 2.17208 -0.00001 -0.00005 -0.00003 -0.00009 2.17198 A9 2.01442 0.00001 0.00003 0.00003 0.00009 2.01452 A10 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A11 2.01442 0.00001 0.00003 0.00003 0.00009 2.01452 A12 2.17208 -0.00001 -0.00005 -0.00003 -0.00009 2.17198 A13 2.08393 0.00000 0.00000 0.00001 0.00001 2.08393 A14 2.10162 0.00000 0.00000 -0.00002 -0.00002 2.10160 A15 2.09764 0.00000 0.00000 0.00001 0.00002 2.09765 A16 2.10257 0.00000 0.00000 -0.00001 0.00000 2.10257 A17 2.09431 0.00000 -0.00002 0.00000 -0.00002 2.09430 A18 2.08630 0.00000 0.00001 0.00001 0.00002 2.08632 A19 1.95020 -0.00008 -0.00220 -0.00022 -0.00243 1.94777 A20 1.83721 -0.00002 -0.00015 -0.00003 -0.00013 1.83708 A21 1.94444 0.00010 0.00226 0.00020 0.00244 1.94688 A22 1.96209 -0.00004 -0.00154 -0.00026 -0.00181 1.96028 A23 1.81660 0.00000 0.00006 0.00003 0.00010 1.81670 A24 1.95668 0.00005 0.00159 0.00028 0.00186 1.95854 A25 1.95020 -0.00008 -0.00220 -0.00022 -0.00243 1.94777 A26 1.83721 -0.00002 -0.00015 -0.00003 -0.00013 1.83708 A27 1.94444 0.00010 0.00226 0.00020 0.00244 1.94688 A28 1.96209 -0.00004 -0.00154 -0.00026 -0.00181 1.96028 A29 1.81660 0.00000 0.00006 0.00003 0.00010 1.81670 A30 1.95668 0.00005 0.00159 0.00028 0.00186 1.95854 A31 1.72140 0.00002 0.00009 0.00003 0.00019 1.72159 A32 1.91069 -0.00008 -0.00080 -0.00065 -0.00146 1.90923 A33 1.90681 0.00006 0.00071 0.00062 0.00131 1.90812 A34 1.91069 -0.00008 -0.00080 -0.00065 -0.00146 1.90923 A35 1.90681 0.00006 0.00071 0.00062 0.00131 1.90812 A36 2.07447 0.00001 0.00008 0.00004 0.00013 2.07460 D1 0.00291 -0.00005 -0.00067 -0.00144 -0.00211 0.00080 D2 -3.14024 0.00001 0.00078 -0.00100 -0.00022 -3.14046 D3 -3.13861 -0.00006 0.00008 -0.00216 -0.00209 -3.14070 D4 0.00143 0.00001 0.00153 -0.00172 -0.00020 0.00123 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14151 0.00000 0.00075 -0.00073 0.00002 -3.14149 D7 3.14151 0.00000 -0.00075 0.00073 -0.00002 3.14149 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00290 0.00005 0.00066 0.00144 0.00210 -0.00079 D10 3.13624 0.00011 0.00393 0.00059 0.00451 3.14076 D11 3.14026 -0.00001 -0.00079 0.00100 0.00021 3.14046 D12 -0.00379 0.00004 0.00247 0.00015 0.00262 -0.00117 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.13935 0.00005 0.00298 -0.00077 0.00220 3.14155 D15 -3.13935 -0.00005 -0.00298 0.00077 -0.00220 -3.14155 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 1.00046 0.00004 0.00798 0.00253 0.01051 1.01097 D18 3.13506 -0.00007 0.00475 0.00207 0.00683 -3.14130 D19 -1.02338 0.00003 0.00786 0.00251 0.01038 -1.01300 D20 -2.14348 0.00009 0.01110 0.00172 0.01282 -2.13067 D21 -0.00888 -0.00002 0.00787 0.00126 0.00913 0.00026 D22 2.11587 0.00009 0.01098 0.00170 0.01268 2.12855 D23 0.00290 -0.00005 -0.00066 -0.00144 -0.00210 0.00079 D24 -3.14026 0.00001 0.00079 -0.00100 -0.00021 -3.14046 D25 -3.13624 -0.00011 -0.00393 -0.00059 -0.00451 -3.14076 D26 0.00379 -0.00004 -0.00247 -0.00015 -0.00262 0.00117 D27 2.14348 -0.00009 -0.01110 -0.00172 -0.01282 2.13067 D28 0.00888 0.00002 -0.00787 -0.00126 -0.00913 -0.00026 D29 -2.11587 -0.00009 -0.01098 -0.00170 -0.01268 -2.12855 D30 -1.00046 -0.00004 -0.00798 -0.00253 -0.01051 -1.01097 D31 -3.13506 0.00007 -0.00475 -0.00207 -0.00683 3.14130 D32 1.02338 -0.00003 -0.00786 -0.00251 -0.01038 1.01300 D33 -0.00291 0.00005 0.00067 0.00144 0.00211 -0.00080 D34 3.13861 0.00006 -0.00008 0.00216 0.00209 3.14070 D35 3.14024 -0.00001 -0.00078 0.00100 0.00022 3.14046 D36 -0.00143 -0.00001 -0.00153 0.00172 0.00020 -0.00123 D37 0.01230 0.00002 -0.01091 -0.00175 -0.01266 -0.00035 D38 -1.98241 0.00013 -0.00980 -0.00083 -0.01064 -1.99305 D39 2.00145 0.00012 -0.00984 -0.00086 -0.01070 1.99076 D40 2.13921 -0.00012 -0.01458 -0.00219 -0.01676 2.12245 D41 0.14450 -0.00002 -0.01347 -0.00127 -0.01475 0.12975 D42 -2.15482 -0.00002 -0.01351 -0.00130 -0.01480 -2.16962 D43 -2.10448 -0.00011 -0.01446 -0.00213 -0.01660 -2.12107 D44 2.18399 -0.00001 -0.01336 -0.00121 -0.01458 2.16941 D45 -0.11532 -0.00001 -0.01340 -0.00124 -0.01464 -0.12996 D46 -0.01230 -0.00002 0.01091 0.00175 0.01266 0.00035 D47 1.98241 -0.00013 0.00980 0.00083 0.01064 1.99305 D48 -2.00145 -0.00012 0.00984 0.00086 0.01070 -1.99076 D49 -2.13921 0.00012 0.01458 0.00219 0.01676 -2.12245 D50 -0.14450 0.00002 0.01347 0.00127 0.01475 -0.12975 D51 2.15482 0.00002 0.01351 0.00130 0.01480 2.16962 D52 2.10448 0.00011 0.01446 0.00213 0.01660 2.12107 D53 -2.18399 0.00001 0.01336 0.00121 0.01458 -2.16941 D54 0.11532 0.00001 0.01340 0.00124 0.01464 0.12996 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.026050 0.001800 NO RMS Displacement 0.007458 0.001200 NO Predicted change in Energy=-4.467076D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.292716 0.232188 -0.030604 2 6 0 -3.497536 -0.478893 0.066131 3 6 0 -4.698708 0.220463 0.161554 4 6 0 -4.698718 1.639672 0.161507 5 6 0 -3.497556 2.339039 0.066037 6 6 0 -2.292726 1.627968 -0.030650 7 1 0 -6.104726 -1.089634 1.150235 8 1 0 -1.352229 -0.312424 -0.106172 9 1 0 -3.492110 -1.567306 0.066799 10 6 0 -6.040682 -0.419439 0.268160 11 6 0 -6.040700 2.279562 0.268070 12 1 0 -3.492145 3.427452 0.066633 13 1 0 -1.352246 2.172588 -0.106255 14 1 0 -6.104754 2.949815 1.150101 15 16 0 -7.197022 0.930057 0.359514 16 8 0 -7.833281 0.930095 1.658223 17 8 0 -8.027473 0.930012 -0.825038 18 1 0 -6.243295 2.948225 -0.594770 19 1 0 -6.243266 -1.088162 -0.594636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402349 0.000000 3 C 2.413681 1.393204 0.000000 4 C 2.794058 2.437263 1.419209 0.000000 5 C 2.428950 2.817931 2.437263 1.393204 0.000000 6 C 1.395781 2.428950 2.794058 2.413681 1.402349 7 H 4.203928 2.888897 2.161187 3.225454 4.441690 8 H 1.089417 2.158644 3.399201 3.883467 3.415016 9 H 2.164766 1.088427 2.158929 3.427766 3.906348 10 C 3.815903 2.551850 1.490548 2.460118 3.757332 11 C 4.281160 3.757332 2.460118 1.490548 2.551850 12 H 3.414352 3.906348 3.427766 2.158929 1.088427 13 H 2.157629 3.415016 3.883467 3.399201 2.158644 14 H 4.828166 4.441690 3.225454 2.161187 2.888897 15 S 4.969047 3.969561 2.604666 2.604666 3.969561 16 O 5.834130 4.828943 3.545299 3.545299 4.828943 17 O 5.831425 4.826958 3.543657 3.543657 4.826958 18 H 4.827236 4.440847 3.224665 2.161015 2.889093 19 H 4.203368 2.889093 2.161015 3.224665 4.440847 6 7 8 9 10 6 C 0.000000 7 H 4.828166 0.000000 8 H 2.157629 4.976831 0.000000 9 H 3.414352 2.868408 2.486713 0.000000 10 C 4.281160 1.109648 4.704590 2.802385 0.000000 11 C 3.815903 3.483360 5.370309 4.618898 2.699001 12 H 2.164766 5.329524 4.312282 4.994758 4.618898 13 H 1.089417 5.899739 2.485012 4.312282 5.370309 14 H 4.203928 4.039448 5.899739 5.329524 3.483360 15 S 4.969047 2.428477 5.993516 4.477597 1.779496 16 O 5.834130 2.706522 6.830885 5.255036 2.639495 17 O 5.831425 3.417255 6.827833 5.253712 2.638833 18 H 4.203368 4.400971 5.898566 5.328857 3.482365 19 H 4.827236 1.750363 4.976205 2.869832 1.110247 11 12 13 14 15 11 C 0.000000 12 H 2.802385 0.000000 13 H 4.704590 2.486713 0.000000 14 H 1.109648 2.868408 4.976831 0.000000 15 S 1.779496 4.477597 5.993516 2.428477 0.000000 16 O 2.639495 5.255036 6.830885 2.706522 1.446191 17 O 2.638833 5.253712 6.827833 3.417255 1.446656 18 H 1.110247 2.869832 4.976205 1.750363 2.427604 19 H 3.482365 5.328857 5.898566 4.400971 2.427604 16 17 18 19 16 O 0.000000 17 O 2.490843 0.000000 18 H 3.417146 2.703610 0.000000 19 H 3.417146 2.703610 4.036387 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000475 3.112305 -0.697890 2 6 0 0.000542 1.903605 -1.408966 3 6 0 0.000588 0.698652 -0.709604 4 6 0 0.000588 0.698652 0.709604 5 6 0 0.000542 1.903605 1.408966 6 6 0 -0.000475 3.112305 0.697890 7 1 0 0.874800 -0.781236 -2.019724 8 1 0 -0.001363 4.055821 -1.242506 9 1 0 0.001601 1.908956 -2.497379 10 6 0 0.000588 -0.647552 -1.349501 11 6 0 0.000588 -0.647552 1.349501 12 1 0 0.001601 1.908956 2.497379 13 1 0 -0.001363 4.055821 1.242506 14 1 0 0.874800 -0.781236 2.019724 15 16 0 0.000149 -1.807490 0.000000 16 8 0 1.244405 -2.544575 0.000000 17 8 0 -1.246435 -2.541548 0.000000 18 1 0 -0.875562 -0.781193 2.018194 19 1 0 -0.875562 -0.781193 -2.018194 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275505 0.6758378 0.5999867 Standard basis: VSTO-6G (5D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9540747225 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= T EigKep= 7.07D-01 NBF= 32 25 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 32 25 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_irc_prod_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000122 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902527. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 33 J= 22 Cut=1.00D-07 Err=3.09D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.101644664776 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002234 -0.000003745 -0.000005382 2 6 0.000006110 -0.000002978 0.000014711 3 6 0.000000948 0.000014373 0.000029148 4 6 0.000000948 -0.000014371 0.000029149 5 6 0.000006110 0.000002980 0.000014711 6 6 -0.000002234 0.000003744 -0.000005382 7 1 -0.000013149 -0.000027406 0.000092103 8 1 0.000002417 0.000000396 0.000013090 9 1 -0.000003597 -0.000000581 -0.000030478 10 6 -0.000016033 -0.000012741 -0.000217417 11 6 -0.000016033 0.000012726 -0.000217418 12 1 -0.000003597 0.000000579 -0.000030478 13 1 0.000002417 -0.000000395 0.000013090 14 1 -0.000013150 0.000027412 0.000092101 15 16 -0.000017110 -0.000000010 -0.000291440 16 8 -0.000048043 0.000000005 0.000173806 17 8 0.000057685 0.000000005 0.000131438 18 1 0.000029274 -0.000037832 0.000097325 19 1 0.000029273 0.000037839 0.000097323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291440 RMS 0.000070217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000177218 RMS 0.000030843 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.00D-06 DEPred=-4.47D-06 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 7.14D-02 DXNew= 8.4853D-01 2.1422D-01 Trust test= 1.57D+00 RLast= 7.14D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00117 0.01194 0.01443 0.01624 0.01985 Eigenvalues --- 0.02100 0.02104 0.02115 0.02135 0.02586 Eigenvalues --- 0.03175 0.04011 0.05812 0.05988 0.06403 Eigenvalues --- 0.08107 0.08576 0.08616 0.09199 0.09342 Eigenvalues --- 0.10501 0.13499 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22541 0.23227 0.24062 Eigenvalues --- 0.24653 0.27388 0.27464 0.32145 0.32578 Eigenvalues --- 0.32602 0.32617 0.33078 0.33632 0.34877 Eigenvalues --- 0.34878 0.34996 0.34996 0.38727 0.41783 Eigenvalues --- 0.44111 0.45685 0.46113 0.46659 0.97480 Eigenvalues --- 0.98190 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-2.11232912D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.48302 -0.71737 0.09012 0.42625 -0.28202 Iteration 1 RMS(Cart)= 0.00077408 RMS(Int)= 0.00000432 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000429 ClnCor: largest displacement from symmetrization is 2.81D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65006 0.00000 -0.00001 0.00001 0.00000 2.65005 R2 2.63764 0.00000 0.00001 0.00001 0.00001 2.63765 R3 2.05870 0.00000 0.00001 0.00000 0.00001 2.05871 R4 2.63277 0.00000 0.00000 0.00001 0.00002 2.63279 R5 2.05683 0.00000 0.00000 0.00001 0.00000 2.05683 R6 2.68192 -0.00001 -0.00001 -0.00003 -0.00004 2.68188 R7 2.81673 0.00000 0.00002 0.00000 0.00001 2.81674 R8 2.63277 0.00000 0.00000 0.00001 0.00002 2.63279 R9 2.81673 0.00000 0.00002 0.00000 0.00001 2.81674 R10 2.65006 0.00000 -0.00001 0.00001 0.00000 2.65005 R11 2.05683 0.00000 0.00000 0.00001 0.00000 2.05683 R12 2.05870 0.00000 0.00001 0.00000 0.00001 2.05871 R13 2.09693 0.00009 0.00046 0.00002 0.00048 2.09741 R14 3.36276 0.00000 0.00004 -0.00001 0.00003 3.36279 R15 2.09806 -0.00010 -0.00051 -0.00004 -0.00054 2.09752 R16 2.09693 0.00009 0.00046 0.00002 0.00048 2.09741 R17 3.36276 0.00000 0.00004 -0.00001 0.00003 3.36279 R18 2.09806 -0.00010 -0.00051 -0.00004 -0.00054 2.09752 R19 2.73291 0.00018 0.00013 0.00016 0.00029 2.73319 R20 2.73378 -0.00014 -0.00005 -0.00016 -0.00022 2.73357 A1 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A2 2.08632 0.00000 0.00000 0.00001 0.00001 2.08633 A3 2.09430 0.00000 0.00000 -0.00001 -0.00001 2.09429 A4 2.08393 0.00000 0.00000 -0.00001 -0.00001 2.08393 A5 2.09765 0.00000 0.00001 0.00001 0.00001 2.09767 A6 2.10160 0.00000 -0.00001 0.00000 -0.00001 2.10159 A7 2.09668 0.00000 0.00000 0.00001 0.00001 2.09669 A8 2.17198 0.00000 -0.00002 0.00001 -0.00002 2.17197 A9 2.01452 0.00000 0.00002 -0.00002 0.00001 2.01453 A10 2.09668 0.00000 0.00000 0.00001 0.00001 2.09669 A11 2.01452 0.00000 0.00002 -0.00002 0.00001 2.01453 A12 2.17198 0.00000 -0.00002 0.00001 -0.00002 2.17197 A13 2.08393 0.00000 0.00000 -0.00001 -0.00001 2.08393 A14 2.10160 0.00000 -0.00001 0.00000 -0.00001 2.10159 A15 2.09765 0.00000 0.00001 0.00001 0.00001 2.09767 A16 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A17 2.09430 0.00000 0.00000 -0.00001 -0.00001 2.09429 A18 2.08632 0.00000 0.00000 0.00001 0.00001 2.08633 A19 1.94777 -0.00001 -0.00052 0.00001 -0.00052 1.94725 A20 1.83708 0.00000 -0.00007 0.00005 0.00000 1.83707 A21 1.94688 0.00001 0.00053 -0.00002 0.00051 1.94738 A22 1.96028 -0.00002 -0.00044 -0.00033 -0.00077 1.95951 A23 1.81670 0.00000 0.00004 0.00000 0.00004 1.81674 A24 1.95854 0.00002 0.00047 0.00028 0.00075 1.95928 A25 1.94777 -0.00001 -0.00052 0.00001 -0.00052 1.94725 A26 1.83708 0.00000 -0.00007 0.00005 0.00000 1.83707 A27 1.94688 0.00001 0.00053 -0.00002 0.00051 1.94738 A28 1.96028 -0.00002 -0.00044 -0.00033 -0.00077 1.95951 A29 1.81670 0.00000 0.00004 0.00000 0.00004 1.81674 A30 1.95854 0.00002 0.00047 0.00028 0.00075 1.95928 A31 1.72159 0.00000 0.00003 -0.00006 -0.00001 1.72158 A32 1.90923 -0.00001 -0.00058 0.00012 -0.00047 1.90876 A33 1.90812 0.00001 0.00055 -0.00010 0.00044 1.90856 A34 1.90923 -0.00001 -0.00058 0.00012 -0.00047 1.90876 A35 1.90812 0.00001 0.00055 -0.00010 0.00044 1.90856 A36 2.07460 0.00000 0.00004 0.00001 0.00005 2.07465 D1 0.00080 -0.00001 -0.00058 -0.00019 -0.00078 0.00002 D2 -3.14046 -0.00001 -0.00084 -0.00027 -0.00111 -3.14157 D3 -3.14070 -0.00001 -0.00080 0.00000 -0.00080 -3.14149 D4 0.00123 -0.00001 -0.00105 -0.00008 -0.00113 0.00010 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14149 0.00000 -0.00022 0.00020 -0.00002 -3.14151 D7 3.14149 0.00000 0.00022 -0.00020 0.00002 3.14151 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00079 0.00001 0.00058 0.00019 0.00077 -0.00002 D10 3.14076 0.00002 0.00102 -0.00014 0.00088 -3.14155 D11 3.14046 0.00001 0.00084 0.00027 0.00111 3.14157 D12 -0.00117 0.00002 0.00127 -0.00006 0.00121 0.00004 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14155 0.00001 0.00040 -0.00030 0.00009 -3.14154 D15 -3.14155 -0.00001 -0.00040 0.00030 -0.00009 3.14154 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 1.01097 0.00002 0.00039 0.00051 0.00091 1.01187 D18 -3.14130 -0.00001 -0.00048 0.00015 -0.00033 3.14156 D19 -1.01300 0.00002 0.00034 0.00052 0.00086 -1.01214 D20 -2.13067 0.00003 0.00081 0.00020 0.00100 -2.12966 D21 0.00026 -0.00001 -0.00007 -0.00016 -0.00023 0.00002 D22 2.12855 0.00002 0.00076 0.00020 0.00096 2.12951 D23 0.00079 -0.00001 -0.00058 -0.00019 -0.00077 0.00002 D24 -3.14046 -0.00001 -0.00084 -0.00027 -0.00111 -3.14157 D25 -3.14076 -0.00002 -0.00102 0.00014 -0.00088 3.14155 D26 0.00117 -0.00002 -0.00127 0.00006 -0.00121 -0.00004 D27 2.13067 -0.00003 -0.00081 -0.00020 -0.00100 2.12966 D28 -0.00026 0.00001 0.00007 0.00016 0.00023 -0.00002 D29 -2.12855 -0.00002 -0.00076 -0.00020 -0.00096 -2.12951 D30 -1.01097 -0.00002 -0.00039 -0.00051 -0.00091 -1.01187 D31 3.14130 0.00001 0.00048 -0.00015 0.00033 -3.14156 D32 1.01300 -0.00002 -0.00034 -0.00052 -0.00086 1.01214 D33 -0.00080 0.00001 0.00058 0.00019 0.00078 -0.00002 D34 3.14070 0.00001 0.00080 0.00000 0.00080 3.14149 D35 3.14046 0.00001 0.00084 0.00027 0.00111 3.14157 D36 -0.00123 0.00001 0.00105 0.00008 0.00113 -0.00010 D37 -0.00035 0.00001 0.00009 0.00023 0.00032 -0.00003 D38 -1.99305 0.00003 0.00092 0.00008 0.00100 -1.99206 D39 1.99076 0.00003 0.00089 0.00006 0.00095 1.99171 D40 2.12245 -0.00002 -0.00085 0.00009 -0.00076 2.12169 D41 0.12975 0.00001 -0.00002 -0.00005 -0.00008 0.12967 D42 -2.16962 0.00000 -0.00005 -0.00008 -0.00013 -2.16975 D43 -2.12107 -0.00002 -0.00078 0.00006 -0.00072 -2.12180 D44 2.16941 0.00001 0.00005 -0.00009 -0.00005 2.16936 D45 -0.12996 0.00000 0.00002 -0.00011 -0.00009 -0.13006 D46 0.00035 -0.00001 -0.00009 -0.00023 -0.00032 0.00003 D47 1.99305 -0.00003 -0.00092 -0.00008 -0.00100 1.99206 D48 -1.99076 -0.00003 -0.00089 -0.00006 -0.00095 -1.99171 D49 -2.12245 0.00002 0.00085 -0.00009 0.00076 -2.12169 D50 -0.12975 -0.00001 0.00002 0.00005 0.00008 -0.12967 D51 2.16962 0.00000 0.00005 0.00008 0.00013 2.16975 D52 2.12107 0.00002 0.00078 -0.00006 0.00072 2.12180 D53 -2.16941 -0.00001 -0.00005 0.00009 0.00005 -2.16936 D54 0.12996 0.00000 -0.00002 0.00011 0.00009 0.13006 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.002859 0.001800 NO RMS Displacement 0.000774 0.001200 YES Predicted change in Energy=-3.209420D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.292669 0.232185 -0.030017 2 6 0 -3.497572 -0.478894 0.065650 3 6 0 -4.698757 0.220474 0.160950 4 6 0 -4.698766 1.639662 0.160903 5 6 0 -3.497592 2.339040 0.065557 6 6 0 -2.292679 1.627971 -0.030064 7 1 0 -6.104584 -1.088872 1.150535 8 1 0 -1.352105 -0.312418 -0.104734 9 1 0 -3.492245 -1.567309 0.065286 10 6 0 -6.040731 -0.419443 0.267543 11 6 0 -6.040750 2.279567 0.267454 12 1 0 -3.492280 3.427455 0.065120 13 1 0 -1.352122 2.172583 -0.104816 14 1 0 -6.104612 2.949053 1.150401 15 16 0 -7.197059 0.930057 0.359284 16 8 0 -7.831924 0.930095 1.658843 17 8 0 -8.028713 0.930012 -0.824283 18 1 0 -6.243379 2.948944 -0.594453 19 1 0 -6.243351 -1.088880 -0.594319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402347 0.000000 3 C 2.413683 1.393213 0.000000 4 C 2.794056 2.437256 1.419188 0.000000 5 C 2.428953 2.817934 2.437256 1.393213 0.000000 6 C 1.395786 2.428953 2.794056 2.413683 1.402347 7 H 4.203521 2.888868 2.161022 3.224995 4.441190 8 H 1.089420 2.158651 3.399212 3.883468 3.415017 9 H 2.164774 1.088428 2.158932 3.427753 3.906352 10 C 3.815905 2.551853 1.490554 2.460112 3.757338 11 C 4.281165 3.757338 2.460112 1.490554 2.551853 12 H 3.414362 3.906352 3.427753 2.158932 1.088428 13 H 2.157630 3.415017 3.883468 3.399212 2.158651 14 H 4.827595 4.441190 3.224995 2.161022 2.888868 15 S 4.969066 3.969580 2.604680 2.604680 3.969580 16 O 5.832896 4.828056 3.544571 3.544571 4.828056 17 O 5.832668 4.827860 3.544395 3.544395 4.827860 18 H 4.827782 4.441314 3.225065 2.161160 2.889108 19 H 4.203753 2.889108 2.161160 3.225065 4.441314 6 7 8 9 10 6 C 0.000000 7 H 4.827595 0.000000 8 H 2.157630 4.976408 0.000000 9 H 3.414362 2.868968 2.486737 0.000000 10 C 4.281165 1.109904 4.704600 2.802371 0.000000 11 C 3.815905 3.482856 5.370317 4.618896 2.699010 12 H 2.164774 5.329114 4.312291 4.994763 4.618896 13 H 1.089420 5.899058 2.485001 4.312291 5.370317 14 H 4.203521 4.037926 5.899058 5.329114 3.482856 15 S 4.969066 2.428097 5.993542 4.477601 1.779511 16 O 5.832896 2.705238 6.829502 5.254452 2.639193 17 O 5.832668 3.417319 6.829237 5.254282 2.639163 18 H 4.203753 4.400933 5.899227 5.329215 3.482834 19 H 4.827782 1.750364 4.976633 2.869243 1.109959 11 12 13 14 15 11 C 0.000000 12 H 2.802371 0.000000 13 H 4.704600 2.486737 0.000000 14 H 1.109904 2.868968 4.976408 0.000000 15 S 1.779511 4.477601 5.993542 2.428097 0.000000 16 O 2.639193 5.254452 6.829502 2.705238 1.446343 17 O 2.639163 5.254282 6.829237 3.417319 1.446540 18 H 1.109959 2.869243 4.976633 1.750364 2.427967 19 H 3.482834 5.329215 5.899227 4.400933 2.427967 16 17 18 19 16 O 0.000000 17 O 2.490912 0.000000 18 H 3.417100 2.704871 0.000000 19 H 3.417100 2.704871 4.037824 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000032 3.112308 -0.697893 2 6 0 -0.000007 1.903610 -1.408967 3 6 0 -0.000007 0.698654 -0.709594 4 6 0 -0.000007 0.698654 0.709594 5 6 0 -0.000007 1.903610 1.408967 6 6 0 -0.000032 3.112308 0.697893 7 1 0 0.875219 -0.781059 -2.018963 8 1 0 -0.000125 4.055833 -1.242500 9 1 0 0.000015 1.908944 -2.497382 10 6 0 0.000068 -0.647551 -1.349505 11 6 0 0.000068 -0.647551 1.349505 12 1 0 0.000015 1.908944 2.497382 13 1 0 -0.000125 4.055833 1.242500 14 1 0 0.875219 -0.781059 2.018963 15 16 0 0.000090 -1.807506 0.000000 16 8 0 1.245354 -2.543188 0.000000 17 8 0 -1.245559 -2.542922 0.000000 18 1 0 -0.875145 -0.781357 2.018912 19 1 0 -0.875145 -0.781357 -2.018912 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275186 0.6758338 0.5999858 Standard basis: VSTO-6G (5D, 7F) There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9535879281 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= T EigKep= 7.07D-01 NBF= 32 25 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 32 25 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_irc_prod_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000073 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902527. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 33 J= 22 Cut=1.00D-07 Err=1.13D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = -0.101645179163 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 0.9971 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003453 -0.000004580 -0.000005006 2 6 0.000004714 -0.000000174 0.000000153 3 6 -0.000001267 -0.000000165 -0.000001911 4 6 -0.000001267 0.000000165 -0.000001911 5 6 0.000004714 0.000000174 0.000000153 6 6 -0.000003453 0.000004579 -0.000005007 7 1 -0.000008124 -0.000006201 0.000009705 8 1 -0.000000254 0.000000504 0.000003353 9 1 -0.000000351 0.000000338 -0.000000812 10 6 -0.000000621 0.000001493 -0.000010058 11 6 -0.000000621 -0.000001494 -0.000010058 12 1 -0.000000351 -0.000000338 -0.000000812 13 1 -0.000000254 -0.000000504 0.000003353 14 1 -0.000008124 0.000006202 0.000009704 15 16 -0.000007331 -0.000000005 -0.000146430 16 8 -0.000031504 0.000000002 0.000070557 17 8 0.000039762 0.000000003 0.000070984 18 1 0.000008893 -0.000005529 0.000007023 19 1 0.000008893 0.000005529 0.000007022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146430 RMS 0.000024852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080940 RMS 0.000011074 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.14D-07 DEPred=-3.21D-07 R= 1.60D+00 Trust test= 1.60D+00 RLast= 5.88D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00106 0.01194 0.01438 0.01624 0.01739 Eigenvalues --- 0.02100 0.02104 0.02131 0.02135 0.02615 Eigenvalues --- 0.03176 0.03838 0.05812 0.05988 0.06327 Eigenvalues --- 0.08107 0.08576 0.08615 0.09199 0.09343 Eigenvalues --- 0.10532 0.13498 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22540 0.23229 0.24062 Eigenvalues --- 0.24653 0.27388 0.27463 0.30559 0.32145 Eigenvalues --- 0.32602 0.32617 0.32630 0.33081 0.34877 Eigenvalues --- 0.34878 0.34996 0.34996 0.38726 0.41783 Eigenvalues --- 0.44111 0.45689 0.46113 0.46656 0.92320 Eigenvalues --- 0.97544 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.62064216D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.18753 -0.20167 -0.00438 0.03176 -0.01324 Iteration 1 RMS(Cart)= 0.00008291 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000119 ClnCor: largest displacement from symmetrization is 1.48D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65005 0.00000 0.00000 -0.00001 -0.00001 2.65004 R2 2.63765 0.00000 0.00000 0.00000 0.00001 2.63766 R3 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R4 2.63279 0.00000 0.00000 0.00000 0.00000 2.63279 R5 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R6 2.68188 0.00000 -0.00001 0.00001 0.00000 2.68188 R7 2.81674 0.00000 0.00000 0.00000 0.00000 2.81674 R8 2.63279 0.00000 0.00000 0.00000 0.00000 2.63279 R9 2.81674 0.00000 0.00000 0.00000 0.00000 2.81674 R10 2.65005 0.00000 0.00000 -0.00001 -0.00001 2.65004 R11 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R12 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R13 2.09741 0.00001 0.00007 0.00000 0.00007 2.09748 R14 3.36279 0.00000 0.00000 -0.00001 0.00000 3.36279 R15 2.09752 -0.00001 -0.00009 0.00002 -0.00007 2.09745 R16 2.09741 0.00001 0.00007 0.00000 0.00007 2.09748 R17 3.36279 0.00000 0.00000 -0.00001 0.00000 3.36279 R18 2.09752 -0.00001 -0.00009 0.00002 -0.00007 2.09745 R19 2.73319 0.00008 0.00005 0.00006 0.00011 2.73330 R20 2.73357 -0.00008 -0.00004 -0.00007 -0.00011 2.73345 A1 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A2 2.08633 0.00000 0.00000 0.00000 0.00000 2.08633 A3 2.09429 0.00000 0.00000 0.00000 0.00000 2.09428 A4 2.08393 0.00000 0.00000 0.00000 0.00000 2.08392 A5 2.09767 0.00000 0.00000 0.00000 0.00001 2.09767 A6 2.10159 0.00000 0.00000 0.00000 0.00000 2.10159 A7 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A8 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A9 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A10 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A11 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A12 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A13 2.08393 0.00000 0.00000 0.00000 0.00000 2.08392 A14 2.10159 0.00000 0.00000 0.00000 0.00000 2.10159 A15 2.09767 0.00000 0.00000 0.00000 0.00001 2.09767 A16 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A17 2.09429 0.00000 0.00000 0.00000 0.00000 2.09428 A18 2.08633 0.00000 0.00000 0.00000 0.00000 2.08633 A19 1.94725 0.00000 -0.00001 0.00005 0.00004 1.94729 A20 1.83707 0.00000 0.00001 -0.00001 0.00000 1.83707 A21 1.94738 0.00000 0.00000 -0.00004 -0.00004 1.94735 A22 1.95951 0.00000 -0.00008 -0.00002 -0.00010 1.95941 A23 1.81674 0.00000 0.00000 0.00000 0.00000 1.81674 A24 1.95928 0.00000 0.00007 0.00002 0.00010 1.95938 A25 1.94725 0.00000 -0.00001 0.00005 0.00004 1.94729 A26 1.83707 0.00000 0.00001 -0.00001 0.00000 1.83707 A27 1.94738 0.00000 0.00000 -0.00004 -0.00004 1.94735 A28 1.95951 0.00000 -0.00008 -0.00002 -0.00010 1.95941 A29 1.81674 0.00000 0.00000 0.00000 0.00000 1.81674 A30 1.95928 0.00000 0.00007 0.00002 0.00010 1.95938 A31 1.72158 0.00000 0.00000 0.00001 0.00000 1.72158 A32 1.90876 0.00000 -0.00003 -0.00004 -0.00007 1.90869 A33 1.90856 0.00000 0.00003 0.00005 0.00008 1.90865 A34 1.90876 0.00000 -0.00003 -0.00004 -0.00007 1.90869 A35 1.90856 0.00000 0.00003 0.00005 0.00008 1.90865 A36 2.07465 0.00000 0.00001 -0.00003 -0.00002 2.07463 D1 0.00002 0.00000 -0.00013 0.00009 -0.00005 -0.00003 D2 -3.14157 0.00000 -0.00016 0.00009 -0.00007 3.14155 D3 -3.14149 0.00000 -0.00016 0.00000 -0.00016 3.14153 D4 0.00010 0.00000 -0.00018 0.00000 -0.00018 -0.00008 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14151 0.00000 -0.00002 -0.00009 -0.00011 3.14156 D7 3.14151 0.00000 0.00002 0.00009 0.00011 -3.14156 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00002 0.00000 0.00013 -0.00009 0.00005 0.00003 D10 -3.14155 0.00000 0.00001 0.00000 0.00002 -3.14154 D11 3.14157 0.00000 0.00016 -0.00009 0.00007 -3.14155 D12 0.00004 0.00000 0.00004 0.00000 0.00004 0.00008 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14154 0.00000 -0.00011 0.00008 -0.00003 -3.14157 D15 3.14154 0.00000 0.00011 -0.00008 0.00003 3.14157 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 1.01187 0.00000 0.00011 -0.00002 0.00009 1.01197 D18 3.14156 0.00000 0.00002 -0.00002 -0.00001 3.14155 D19 -1.01214 0.00000 0.00011 -0.00003 0.00009 -1.01205 D20 -2.12966 0.00000 0.00000 0.00006 0.00006 -2.12960 D21 0.00002 0.00000 -0.00010 0.00006 -0.00004 -0.00001 D22 2.12951 0.00000 0.00000 0.00006 0.00006 2.12957 D23 0.00002 0.00000 -0.00013 0.00009 -0.00005 -0.00003 D24 -3.14157 0.00000 -0.00016 0.00009 -0.00007 3.14155 D25 3.14155 0.00000 -0.00001 0.00000 -0.00002 3.14154 D26 -0.00004 0.00000 -0.00004 0.00000 -0.00004 -0.00008 D27 2.12966 0.00000 0.00000 -0.00006 -0.00006 2.12960 D28 -0.00002 0.00000 0.00010 -0.00006 0.00004 0.00001 D29 -2.12951 0.00000 0.00000 -0.00006 -0.00006 -2.12957 D30 -1.01187 0.00000 -0.00011 0.00002 -0.00009 -1.01197 D31 -3.14156 0.00000 -0.00002 0.00002 0.00001 -3.14155 D32 1.01214 0.00000 -0.00011 0.00003 -0.00009 1.01205 D33 -0.00002 0.00000 0.00013 -0.00009 0.00005 0.00003 D34 3.14149 0.00000 0.00016 0.00000 0.00016 -3.14153 D35 3.14157 0.00000 0.00016 -0.00009 0.00007 -3.14155 D36 -0.00010 0.00000 0.00018 0.00000 0.00018 0.00008 D37 -0.00003 0.00000 0.00013 -0.00008 0.00005 0.00002 D38 -1.99206 0.00000 0.00018 -0.00004 0.00015 -1.99191 D39 1.99171 0.00000 0.00018 -0.00001 0.00017 1.99187 D40 2.12169 0.00000 0.00008 -0.00004 0.00004 2.12174 D41 0.12967 0.00000 0.00013 0.00001 0.00014 0.12981 D42 -2.16975 0.00000 0.00013 0.00003 0.00016 -2.16959 D43 -2.12180 0.00000 0.00008 -0.00004 0.00005 -2.12175 D44 2.16936 0.00000 0.00013 0.00001 0.00014 2.16951 D45 -0.13006 0.00000 0.00013 0.00004 0.00016 -0.12990 D46 0.00003 0.00000 -0.00013 0.00008 -0.00005 -0.00002 D47 1.99206 0.00000 -0.00018 0.00004 -0.00015 1.99191 D48 -1.99171 0.00000 -0.00018 0.00001 -0.00017 -1.99187 D49 -2.12169 0.00000 -0.00008 0.00004 -0.00004 -2.12174 D50 -0.12967 0.00000 -0.00013 -0.00001 -0.00014 -0.12981 D51 2.16975 0.00000 -0.00013 -0.00003 -0.00016 2.16959 D52 2.12180 0.00000 -0.00008 0.00004 -0.00005 2.12175 D53 -2.16936 0.00000 -0.00013 -0.00001 -0.00014 -2.16951 D54 0.13006 0.00000 -0.00013 -0.00004 -0.00016 0.12990 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000318 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-1.418557D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4023 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3958 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0894 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4192 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4906 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4906 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4023 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0884 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0894 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1099 -DE/DX = 0.0 ! ! R14 R(10,15) 1.7795 -DE/DX = 0.0 ! ! R15 R(10,19) 1.11 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1099 -DE/DX = 0.0 ! ! R17 R(11,15) 1.7795 -DE/DX = 0.0 ! ! R18 R(11,18) 1.11 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4463 -DE/DX = 0.0001 ! ! R20 R(15,17) 1.4465 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 120.4682 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.5381 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.9938 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.4004 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.1874 -DE/DX = 0.0 ! ! A6 A(3,2,9) 120.4122 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1315 -DE/DX = 0.0 ! ! A8 A(2,3,10) 124.4447 -DE/DX = 0.0 ! ! A9 A(4,3,10) 115.4238 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.1315 -DE/DX = 0.0 ! ! A11 A(3,4,11) 115.4238 -DE/DX = 0.0 ! ! A12 A(5,4,11) 124.4447 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.4004 -DE/DX = 0.0 ! ! A14 A(4,5,12) 120.4122 -DE/DX = 0.0 ! ! A15 A(6,5,12) 120.1874 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.4682 -DE/DX = 0.0 ! ! A17 A(1,6,13) 119.9938 -DE/DX = 0.0 ! ! A18 A(5,6,13) 119.5381 -DE/DX = 0.0 ! ! A19 A(3,10,7) 111.5692 -DE/DX = 0.0 ! ! A20 A(3,10,15) 105.2566 -DE/DX = 0.0 ! ! A21 A(3,10,19) 111.5769 -DE/DX = 0.0 ! ! A22 A(7,10,15) 112.2717 -DE/DX = 0.0 ! ! A23 A(7,10,19) 104.0913 -DE/DX = 0.0 ! ! A24 A(15,10,19) 112.2587 -DE/DX = 0.0 ! ! A25 A(4,11,14) 111.5692 -DE/DX = 0.0 ! ! A26 A(4,11,15) 105.2566 -DE/DX = 0.0 ! ! A27 A(4,11,18) 111.5769 -DE/DX = 0.0 ! ! A28 A(14,11,15) 112.2717 -DE/DX = 0.0 ! ! A29 A(14,11,18) 104.0913 -DE/DX = 0.0 ! ! A30 A(15,11,18) 112.2587 -DE/DX = 0.0 ! ! A31 A(10,15,11) 98.6392 -DE/DX = 0.0 ! ! A32 A(10,15,16) 109.364 -DE/DX = 0.0 ! ! A33 A(10,15,17) 109.3527 -DE/DX = 0.0 ! ! A34 A(11,15,16) 109.364 -DE/DX = 0.0 ! ! A35 A(11,15,17) 109.3527 -DE/DX = 0.0 ! ! A36 A(16,15,17) 118.869 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0012 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 180.0013 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 180.0056 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0058 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 180.0045 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -180.0045 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0012 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -179.9977 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -180.0013 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 0.0022 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -179.9968 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 179.9968 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.0 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 57.976 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) 179.9981 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -57.9912 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -122.0206 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 0.0014 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 122.0121 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0012 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 180.0013 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 179.9977 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -0.0022 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) 122.0206 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) -0.0014 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) -122.0121 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) -57.976 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) -179.9981 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) 57.9912 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.0012 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -180.0056 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -180.0013 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.0058 -DE/DX = 0.0 ! ! D37 D(3,10,15,11) -0.002 -DE/DX = 0.0 ! ! D38 D(3,10,15,16) -114.1365 -DE/DX = 0.0 ! ! D39 D(3,10,15,17) 114.1164 -DE/DX = 0.0 ! ! D40 D(7,10,15,11) 121.5641 -DE/DX = 0.0 ! ! D41 D(7,10,15,16) 7.4295 -DE/DX = 0.0 ! ! D42 D(7,10,15,17) -124.3176 -DE/DX = 0.0 ! ! D43 D(19,10,15,11) -121.5701 -DE/DX = 0.0 ! ! D44 D(19,10,15,16) 124.2954 -DE/DX = 0.0 ! ! D45 D(19,10,15,17) -7.4517 -DE/DX = 0.0 ! ! D46 D(4,11,15,10) 0.002 -DE/DX = 0.0 ! ! D47 D(4,11,15,16) 114.1365 -DE/DX = 0.0 ! ! D48 D(4,11,15,17) -114.1164 -DE/DX = 0.0 ! ! D49 D(14,11,15,10) -121.5641 -DE/DX = 0.0 ! ! D50 D(14,11,15,16) -7.4295 -DE/DX = 0.0 ! ! D51 D(14,11,15,17) 124.3176 -DE/DX = 0.0 ! ! D52 D(18,11,15,10) 121.5701 -DE/DX = 0.0 ! ! D53 D(18,11,15,16) -124.2954 -DE/DX = 0.0 ! ! D54 D(18,11,15,17) 7.4517 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.292669 0.232185 -0.030017 2 6 0 -3.497572 -0.478894 0.065650 3 6 0 -4.698757 0.220474 0.160950 4 6 0 -4.698766 1.639662 0.160903 5 6 0 -3.497592 2.339040 0.065557 6 6 0 -2.292679 1.627971 -0.030064 7 1 0 -6.104584 -1.088872 1.150535 8 1 0 -1.352105 -0.312418 -0.104734 9 1 0 -3.492245 -1.567309 0.065286 10 6 0 -6.040731 -0.419443 0.267543 11 6 0 -6.040750 2.279567 0.267454 12 1 0 -3.492280 3.427455 0.065120 13 1 0 -1.352122 2.172583 -0.104816 14 1 0 -6.104612 2.949053 1.150401 15 16 0 -7.197059 0.930057 0.359284 16 8 0 -7.831924 0.930095 1.658843 17 8 0 -8.028713 0.930012 -0.824283 18 1 0 -6.243379 2.948944 -0.594453 19 1 0 -6.243351 -1.088880 -0.594319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402347 0.000000 3 C 2.413683 1.393213 0.000000 4 C 2.794056 2.437256 1.419188 0.000000 5 C 2.428953 2.817934 2.437256 1.393213 0.000000 6 C 1.395786 2.428953 2.794056 2.413683 1.402347 7 H 4.203521 2.888868 2.161022 3.224995 4.441190 8 H 1.089420 2.158651 3.399212 3.883468 3.415017 9 H 2.164774 1.088428 2.158932 3.427753 3.906352 10 C 3.815905 2.551853 1.490554 2.460112 3.757338 11 C 4.281165 3.757338 2.460112 1.490554 2.551853 12 H 3.414362 3.906352 3.427753 2.158932 1.088428 13 H 2.157630 3.415017 3.883468 3.399212 2.158651 14 H 4.827595 4.441190 3.224995 2.161022 2.888868 15 S 4.969066 3.969580 2.604680 2.604680 3.969580 16 O 5.832896 4.828056 3.544571 3.544571 4.828056 17 O 5.832668 4.827860 3.544395 3.544395 4.827860 18 H 4.827782 4.441314 3.225065 2.161160 2.889108 19 H 4.203753 2.889108 2.161160 3.225065 4.441314 6 7 8 9 10 6 C 0.000000 7 H 4.827595 0.000000 8 H 2.157630 4.976408 0.000000 9 H 3.414362 2.868968 2.486737 0.000000 10 C 4.281165 1.109904 4.704600 2.802371 0.000000 11 C 3.815905 3.482856 5.370317 4.618896 2.699010 12 H 2.164774 5.329114 4.312291 4.994763 4.618896 13 H 1.089420 5.899058 2.485001 4.312291 5.370317 14 H 4.203521 4.037926 5.899058 5.329114 3.482856 15 S 4.969066 2.428097 5.993542 4.477601 1.779511 16 O 5.832896 2.705238 6.829502 5.254452 2.639193 17 O 5.832668 3.417319 6.829237 5.254282 2.639163 18 H 4.203753 4.400933 5.899227 5.329215 3.482834 19 H 4.827782 1.750364 4.976633 2.869243 1.109959 11 12 13 14 15 11 C 0.000000 12 H 2.802371 0.000000 13 H 4.704600 2.486737 0.000000 14 H 1.109904 2.868968 4.976408 0.000000 15 S 1.779511 4.477601 5.993542 2.428097 0.000000 16 O 2.639193 5.254452 6.829502 2.705238 1.446343 17 O 2.639163 5.254282 6.829237 3.417319 1.446540 18 H 1.109959 2.869243 4.976633 1.750364 2.427967 19 H 3.482834 5.329215 5.899227 4.400933 2.427967 16 17 18 19 16 O 0.000000 17 O 2.490912 0.000000 18 H 3.417100 2.704871 0.000000 19 H 3.417100 2.704871 4.037824 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000032 3.112308 -0.697893 2 6 0 -0.000007 1.903610 -1.408967 3 6 0 -0.000007 0.698654 -0.709594 4 6 0 -0.000007 0.698654 0.709594 5 6 0 -0.000007 1.903610 1.408967 6 6 0 -0.000032 3.112308 0.697893 7 1 0 0.875219 -0.781059 -2.018963 8 1 0 -0.000125 4.055833 -1.242500 9 1 0 0.000015 1.908944 -2.497382 10 6 0 0.000068 -0.647551 -1.349505 11 6 0 0.000068 -0.647551 1.349505 12 1 0 0.000015 1.908944 2.497382 13 1 0 -0.000125 4.055833 1.242500 14 1 0 0.875219 -0.781059 2.018963 15 16 0 0.000090 -1.807506 0.000000 16 8 0 1.245354 -2.543188 0.000000 17 8 0 -1.245559 -2.542922 0.000000 18 1 0 -0.875145 -0.781357 2.018912 19 1 0 -0.875145 -0.781357 -2.018912 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275186 0.6758338 0.5999858 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.17793 -1.11935 -1.04470 -1.03176 -0.99816 Alpha occ. eigenvalues -- -0.91463 -0.89281 -0.79311 -0.76058 -0.72277 Alpha occ. eigenvalues -- -0.64535 -0.59844 -0.59574 -0.59534 -0.55559 Alpha occ. eigenvalues -- -0.54856 -0.53902 -0.53413 -0.52354 -0.52252 Alpha occ. eigenvalues -- -0.48035 -0.47608 -0.45929 -0.43302 -0.42816 Alpha occ. eigenvalues -- -0.42113 -0.40654 -0.37286 -0.36102 Alpha virt. eigenvalues -- -0.00755 -0.00747 0.02409 0.07691 0.09667 Alpha virt. eigenvalues -- 0.10709 0.12246 0.13358 0.13875 0.14559 Alpha virt. eigenvalues -- 0.15939 0.16282 0.16476 0.16962 0.17226 Alpha virt. eigenvalues -- 0.17726 0.18793 0.19785 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21495 0.32222 0.32731 Alpha virt. eigenvalues -- 0.32961 0.34536 0.36205 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17793 -1.11935 -1.04470 -1.03176 -0.99816 1 1 C 1S 0.03570 0.31604 0.00130 0.35826 0.15496 2 1PX 0.00000 0.00000 0.00056 0.00000 0.00000 3 1PY -0.02234 -0.11103 -0.00015 -0.02775 -0.07835 4 1PZ 0.00805 0.06032 0.00026 0.07518 -0.11341 5 2 C 1S 0.06679 0.33436 0.00061 0.13764 0.38405 6 1PX 0.00000 0.00000 0.00267 -0.00001 0.00000 7 1PY -0.03216 -0.01606 0.00048 0.14982 -0.05676 8 1PZ 0.02940 0.13000 0.00022 0.04886 0.00718 9 3 C 1S 0.19731 0.37296 -0.00066 -0.23068 0.28944 10 1PX 0.00001 0.00000 0.01281 -0.00006 0.00001 11 1PY -0.06148 0.09871 0.00070 0.17684 0.02740 12 1PZ 0.04082 0.06813 -0.00014 -0.04605 -0.20382 13 4 C 1S 0.19731 0.37296 -0.00066 -0.23068 -0.28944 14 1PX 0.00001 0.00000 0.01281 -0.00006 -0.00001 15 1PY -0.06148 0.09871 0.00070 0.17684 -0.02740 16 1PZ -0.04082 -0.06813 0.00014 0.04605 -0.20382 17 5 C 1S 0.06679 0.33436 0.00061 0.13764 -0.38405 18 1PX 0.00000 0.00000 0.00267 -0.00001 0.00000 19 1PY -0.03216 -0.01606 0.00048 0.14982 0.05676 20 1PZ -0.02940 -0.13000 -0.00022 -0.04886 0.00718 21 6 C 1S 0.03570 0.31604 0.00130 0.35826 -0.15496 22 1PX 0.00000 0.00000 0.00056 0.00000 0.00000 23 1PY -0.02234 -0.11103 -0.00015 -0.02775 0.07835 24 1PZ -0.00805 -0.06032 -0.00026 -0.07518 -0.11341 25 7 H 1S 0.08550 0.02940 0.02068 -0.09927 0.13856 26 8 H 1S 0.00704 0.08881 0.00047 0.13348 0.06549 27 9 H 1S 0.01993 0.09570 0.00017 0.03826 0.17243 28 10 C 1S 0.24859 0.08742 -0.00107 -0.28034 0.30510 29 1PX 0.00002 -0.00002 0.05006 -0.00018 0.00000 30 1PY -0.03784 0.09860 -0.00015 -0.07437 0.07720 31 1PZ 0.10562 0.02277 -0.00028 -0.06471 -0.02097 32 11 C 1S 0.24859 0.08742 -0.00107 -0.28034 -0.30510 33 1PX 0.00002 -0.00002 0.05006 -0.00018 0.00000 34 1PY -0.03784 0.09860 -0.00015 -0.07437 -0.07720 35 1PZ -0.10562 -0.02277 0.00028 0.06471 -0.02097 36 12 H 1S 0.01993 0.09570 0.00017 0.03826 -0.17243 37 13 H 1S 0.00704 0.08881 0.00047 0.13348 -0.06549 38 14 H 1S 0.08550 0.02940 0.02068 -0.09927 -0.13856 39 15 S 1S 0.62022 -0.17516 -0.00023 0.05211 0.00000 40 1PX 0.00023 -0.00021 0.45512 -0.00155 0.00000 41 1PY -0.05321 0.13033 -0.00088 -0.25446 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 -0.12056 43 1D 0 -0.03540 0.02018 -0.00011 -0.03500 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 -0.01982 46 1D+2 0.02598 -0.02276 0.00009 0.03742 0.00000 47 1D-2 -0.00008 0.00006 -0.09997 0.00032 0.00000 48 16 O 1S 0.32688 -0.17564 0.58782 0.24796 0.00000 49 1PX -0.20529 0.09359 -0.15686 -0.09912 0.00000 50 1PY 0.12048 -0.03563 0.13606 0.01033 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 -0.02789 52 17 O 1S 0.32630 -0.17509 -0.58656 0.25195 0.00000 53 1PX 0.20512 -0.09343 -0.15655 0.10016 0.00000 54 1PY 0.12027 -0.03547 -0.13609 0.01123 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 -0.02788 56 18 H 1S 0.08549 0.02940 -0.02145 -0.09911 -0.13854 57 19 H 1S 0.08549 0.02940 -0.02145 -0.09911 0.13854 6 7 8 9 10 O O O O O Eigenvalues -- -0.91463 -0.89281 -0.79311 -0.76058 -0.72277 1 1 C 1S -0.24115 0.32270 0.09273 0.28161 -0.06362 2 1PX 0.00000 -0.00001 -0.00001 -0.00001 0.00001 3 1PY 0.06918 0.14486 0.11907 0.05310 -0.14104 4 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1PZ 0.16977 -0.12247 -0.19274 -0.18931 0.07427 25 7 H 1S 0.17969 0.10675 -0.13436 0.11077 -0.13515 26 8 H 1S -0.12169 0.18156 0.04466 0.21187 -0.08173 27 9 H 1S -0.12763 -0.05764 -0.25066 -0.02971 0.02039 28 10 C 1S 0.38425 0.24470 -0.16189 0.17555 -0.14976 29 1PX 0.00001 0.00002 -0.00002 0.00000 -0.00001 30 1PY -0.02044 -0.09926 0.06434 -0.20999 -0.18813 31 1PZ -0.02815 0.01702 0.16500 -0.04846 0.22168 32 11 C 1S -0.38425 0.24470 -0.16189 -0.17555 -0.14976 33 1PX -0.00001 0.00002 -0.00002 0.00000 -0.00001 34 1PY 0.02044 -0.09926 0.06434 0.20999 -0.18813 35 1PZ -0.02815 -0.01702 -0.16500 -0.04846 -0.22168 36 12 H 1S 0.12763 -0.05764 -0.25066 0.02971 0.02039 37 13 H 1S 0.12169 0.18156 0.04466 -0.21187 -0.08173 38 14 H 1S -0.17969 0.10675 -0.13436 -0.11077 -0.13515 39 15 S 1S 0.00000 0.12757 -0.02473 0.00000 0.39206 40 1PX 0.00000 0.00008 -0.00001 0.00000 0.00002 41 1PY 0.00000 0.20992 -0.00847 0.00000 0.12891 42 1PZ -0.20758 0.00000 0.00000 -0.21007 0.00000 43 1D 0 0.00000 0.03815 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0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PZ 1.23314 32 11 C 1S 0.00000 1.14666 33 1PX 0.00000 0.00000 1.25915 34 1PY 0.00000 0.00000 0.00000 1.15816 35 1PZ 0.00000 0.00000 0.00000 0.00000 1.23314 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84247 37 13 H 1S 0.00000 0.84885 38 14 H 1S 0.00000 0.00000 0.77289 39 15 S 1S 0.00000 0.00000 0.00000 1.21566 40 1PX 0.00000 0.00000 0.00000 0.00000 0.63878 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.65772 42 1PZ 0.00000 0.67442 43 1D 0 0.00000 0.00000 0.03671 44 1D+1 0.00000 0.00000 0.00000 0.05866 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.07360 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.10578 47 1D-2 0.00000 0.09426 48 16 O 1S 0.00000 0.00000 1.87841 49 1PX 0.00000 0.00000 0.00000 1.47988 50 1PY 0.00000 0.00000 0.00000 0.00000 1.72634 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.83948 52 17 O 1S 0.00000 1.87850 53 1PX 0.00000 0.00000 1.47969 54 1PY 0.00000 0.00000 0.00000 1.72651 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.83956 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.77286 57 19 H 1S 0.00000 0.77286 Gross orbital populations: 1 1 1 C 1S 1.10575 2 1PX 0.99624 3 1PY 1.03959 4 1PZ 0.99563 5 2 C 1S 1.10634 6 1PX 1.01697 7 1PY 0.97272 8 1PZ 1.07362 9 3 C 1S 1.08286 10 1PX 1.00443 11 1PY 0.92099 12 1PZ 0.94869 13 4 C 1S 1.08286 14 1PX 1.00443 15 1PY 0.92099 16 1PZ 0.94869 17 5 C 1S 1.10634 18 1PX 1.01697 19 1PY 0.97272 20 1PZ 1.07362 21 6 C 1S 1.10575 22 1PX 0.99624 23 1PY 1.03959 24 1PZ 0.99563 25 7 H 1S 0.77289 26 8 H 1S 0.84885 27 9 H 1S 0.84247 28 10 C 1S 1.14666 29 1PX 1.25915 30 1PY 1.15816 31 1PZ 1.23314 32 11 C 1S 1.14666 33 1PX 1.25915 34 1PY 1.15816 35 1PZ 1.23314 36 12 H 1S 0.84247 37 13 H 1S 0.84885 38 14 H 1S 0.77289 39 15 S 1S 1.21566 40 1PX 0.63878 41 1PY 0.65772 42 1PZ 0.67442 43 1D 0 0.03671 44 1D+1 0.05866 45 1D-1 0.07360 46 1D+2 0.10578 47 1D-2 0.09426 48 16 O 1S 1.87841 49 1PX 1.47988 50 1PY 1.72634 51 1PZ 1.83948 52 17 O 1S 1.87850 53 1PX 1.47969 54 1PY 1.72651 55 1PZ 1.83956 56 18 H 1S 0.77286 57 19 H 1S 0.77286 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.137211 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169651 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.956972 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.956972 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169651 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.137211 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.772888 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848855 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842475 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.797111 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.797111 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842475 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.848855 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.772888 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 3.555580 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.924115 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.924259 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772861 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.772861 Mulliken charges: 1 1 C -0.137211 2 C -0.169651 3 C 0.043028 4 C 0.043028 5 C -0.169651 6 C -0.137211 7 H 0.227112 8 H 0.151145 9 H 0.157525 10 C -0.797111 11 C -0.797111 12 H 0.157525 13 H 0.151145 14 H 0.227112 15 S 2.444420 16 O -0.924115 17 O -0.924259 18 H 0.227139 19 H 0.227139 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013934 2 C -0.012125 3 C 0.043028 4 C 0.043028 5 C -0.012125 6 C 0.013934 10 C -0.342860 11 C -0.342860 15 S 2.444420 16 O -0.924115 17 O -0.924259 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0020 Y= 5.0178 Z= 0.0000 Tot= 5.0178 N-N= 3.409535879281D+02 E-N=-6.097491847424D+02 KE=-3.445633092108D+01 Symmetry A' KE=-2.210929859622D+01 Symmetry A" KE=-1.234703232485D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177931 -1.007988 2 O -1.119349 -1.081506 3 O -1.044699 -0.846544 4 O -1.031758 -0.985981 5 O -0.998161 -1.003175 6 O -0.914635 -0.917604 7 O -0.892811 -0.861527 8 O -0.793108 -0.778425 9 O -0.760581 -0.732013 10 O -0.722768 -0.650947 11 O -0.645347 -0.624183 12 O -0.598435 -0.585353 13 O -0.595742 -0.562588 14 O -0.595345 -0.506912 15 O -0.555592 -0.499050 16 O -0.548558 -0.543573 17 O -0.539018 -0.473645 18 O -0.534128 -0.487103 19 O -0.523544 -0.436748 20 O -0.522522 -0.393912 21 O -0.480350 -0.458391 22 O -0.476080 -0.442094 23 O -0.459286 -0.434135 24 O -0.433021 -0.302708 25 O -0.428159 -0.264089 26 O -0.421127 -0.258113 27 O -0.406535 -0.303774 28 O -0.372863 -0.395687 29 O -0.361020 -0.390397 30 V -0.007552 -0.287261 31 V -0.007473 -0.285220 32 V 0.024092 -0.191583 33 V 0.076914 -0.243508 34 V 0.096673 -0.192242 35 V 0.107086 -0.157887 36 V 0.122457 -0.172061 37 V 0.133577 -0.123951 38 V 0.138747 -0.114761 39 V 0.145589 -0.223728 40 V 0.159391 -0.193466 41 V 0.162823 -0.175591 42 V 0.164762 -0.183517 43 V 0.169621 -0.270385 44 V 0.172263 -0.200697 45 V 0.177261 -0.212090 46 V 0.187928 -0.248189 47 V 0.197848 -0.259573 48 V 0.204114 -0.266051 49 V 0.206694 -0.257915 50 V 0.209459 -0.234427 51 V 0.211512 -0.228983 52 V 0.214946 -0.200665 53 V 0.322221 -0.117598 54 V 0.327311 -0.116749 55 V 0.329605 -0.111707 56 V 0.345355 -0.076459 57 V 0.362048 -0.039394 Total kinetic energy from orbitals=-3.445633092108D+01 1|1| IMPERIAL COLLEGE-CHWS-275|FOpt|RPM6|ZDO|C8H8O2S1|MPG15|20-Feb-201 8|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||chelo_irc_prod_opt||0,1|C,-2.2926688654,0.2321850456,-0.0300 173968|C,-3.4975719299,-0.4788939958,0.0656503537|C,-4.6987565257,0.22 04737447,0.1609501944|C,-4.6987664638,1.6396615491,0.1609030952|C,-3.4 975916629,2.3390397854,0.0655568336|C,-2.2926786397,1.6279712707,-0.03 00637194|H,-6.1045837821,-1.088872187,1.1505349159|H,-1.3521047132,-0. 3124181442,-0.1047335191|H,-3.4922454858,-1.5673086749,0.0652859182|C, -6.0407312963,-0.4194430112,0.2675434406|C,-6.0407501965,2.2795665838, 0.2674538673|H,-3.4922804625,3.4274545124,0.0651201547|H,-1.3521221149 ,2.172582673,-0.10481599|H,-6.1046120583,2.9490534723,1.1504009074|S,- 7.1970586564,0.9300567351,0.359283651|O,-7.8319238074,0.9300954185,1.6 588434801|O,-8.0287126411,0.9300116317,-0.8242833784|H,-6.2433791873,2 .9489439367,-0.5944534121|H,-6.2433509118,-1.0888804095,-0.5943194069| |Version=EM64W-G09RevD.01|State=1-A'|HF=-0.1016452|RMSD=4.143e-009|RMS F=2.485e-005|Dipole=1.968023,0.0000086,-0.1553911|PG=CS [SG(O2S1),X(C8 H8)]||@ I LOVE THOSE WHO LONG FOR THE IMPOSSIBLE. -- GOETHE Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 14:37:47 2018. 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: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_irc_prod_opt.chk" ------------------ chelo_irc_prod_opt ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.2926688654,0.2321850456,-0.0300173968 C,0,-3.4975719299,-0.4788939958,0.0656503537 C,0,-4.6987565257,0.2204737447,0.1609501944 C,0,-4.6987664638,1.6396615491,0.1609030952 C,0,-3.4975916629,2.3390397854,0.0655568336 C,0,-2.2926786397,1.6279712707,-0.0300637194 H,0,-6.1045837821,-1.088872187,1.1505349159 H,0,-1.3521047132,-0.3124181442,-0.1047335191 H,0,-3.4922454858,-1.5673086749,0.0652859182 C,0,-6.0407312963,-0.4194430112,0.2675434406 C,0,-6.0407501965,2.2795665838,0.2674538673 H,0,-3.4922804625,3.4274545124,0.0651201547 H,0,-1.3521221149,2.172582673,-0.10481599 H,0,-6.1046120583,2.9490534723,1.1504009074 S,0,-7.1970586564,0.9300567351,0.359283651 O,0,-7.8319238074,0.9300954185,1.6588434801 O,0,-8.0287126411,0.9300116317,-0.8242833784 H,0,-6.2433791873,2.9489439367,-0.5944534121 H,0,-6.2433509118,-1.0888804095,-0.5943194069 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4023 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3958 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0894 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3932 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4192 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4906 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3932 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.4906 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4023 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0884 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0894 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1099 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.7795 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.11 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1099 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.7795 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.11 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4463 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4465 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.4682 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.5381 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.9938 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.4004 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 120.1874 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 120.4122 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.1315 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 124.4447 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 115.4238 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.1315 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 115.4238 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 124.4447 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.4004 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 120.4122 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 120.1874 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.4682 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 119.9938 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 119.5381 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 111.5692 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 105.2566 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 111.5769 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 112.2717 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 104.0913 calculate D2E/DX2 analytically ! ! A24 A(15,10,19) 112.2587 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 111.5692 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 105.2566 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 111.5769 calculate D2E/DX2 analytically ! ! A28 A(14,11,15) 112.2717 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 104.0913 calculate D2E/DX2 analytically ! ! A30 A(15,11,18) 112.2587 calculate D2E/DX2 analytically ! ! A31 A(10,15,11) 98.6392 calculate D2E/DX2 analytically ! ! A32 A(10,15,16) 109.364 calculate D2E/DX2 analytically ! ! A33 A(10,15,17) 109.3527 calculate D2E/DX2 analytically ! ! A34 A(11,15,16) 109.364 calculate D2E/DX2 analytically ! ! A35 A(11,15,17) 109.3527 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 118.869 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0012 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.9987 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.9944 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0058 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.9955 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.9955 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0012 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -179.9977 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.9987 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 0.0022 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -179.9968 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 179.9968 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.0 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 57.976 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) 179.9981 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -57.9912 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -122.0206 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) 0.0014 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 122.0121 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.0012 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.9987 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 179.9977 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -0.0022 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) 122.0206 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) -0.0014 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) -122.0121 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) -57.976 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,15) -179.9981 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) 57.9912 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.0012 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) 179.9944 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.9987 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.0058 calculate D2E/DX2 analytically ! ! D37 D(3,10,15,11) -0.002 calculate D2E/DX2 analytically ! ! D38 D(3,10,15,16) -114.1365 calculate D2E/DX2 analytically ! ! D39 D(3,10,15,17) 114.1164 calculate D2E/DX2 analytically ! ! D40 D(7,10,15,11) 121.5641 calculate D2E/DX2 analytically ! ! D41 D(7,10,15,16) 7.4295 calculate D2E/DX2 analytically ! ! D42 D(7,10,15,17) -124.3176 calculate D2E/DX2 analytically ! ! D43 D(19,10,15,11) -121.5701 calculate D2E/DX2 analytically ! ! D44 D(19,10,15,16) 124.2954 calculate D2E/DX2 analytically ! ! D45 D(19,10,15,17) -7.4517 calculate D2E/DX2 analytically ! ! D46 D(4,11,15,10) 0.002 calculate D2E/DX2 analytically ! ! D47 D(4,11,15,16) 114.1365 calculate D2E/DX2 analytically ! ! D48 D(4,11,15,17) -114.1164 calculate D2E/DX2 analytically ! ! D49 D(14,11,15,10) -121.5641 calculate D2E/DX2 analytically ! ! D50 D(14,11,15,16) -7.4295 calculate D2E/DX2 analytically ! ! D51 D(14,11,15,17) 124.3176 calculate D2E/DX2 analytically ! ! D52 D(18,11,15,10) 121.5701 calculate D2E/DX2 analytically ! ! D53 D(18,11,15,16) -124.2954 calculate D2E/DX2 analytically ! ! D54 D(18,11,15,17) 7.4517 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 -2.292669 0.232185 -0.030017 2 6 0 -3.497572 -0.478894 0.065650 3 6 0 -4.698757 0.220474 0.160950 4 6 0 -4.698766 1.639662 0.160903 5 6 0 -3.497592 2.339040 0.065557 6 6 0 -2.292679 1.627971 -0.030064 7 1 0 -6.104584 -1.088872 1.150535 8 1 0 -1.352105 -0.312418 -0.104734 9 1 0 -3.492245 -1.567309 0.065286 10 6 0 -6.040731 -0.419443 0.267543 11 6 0 -6.040750 2.279567 0.267454 12 1 0 -3.492280 3.427455 0.065120 13 1 0 -1.352122 2.172583 -0.104816 14 1 0 -6.104612 2.949053 1.150401 15 16 0 -7.197059 0.930057 0.359284 16 8 0 -7.831924 0.930095 1.658843 17 8 0 -8.028713 0.930012 -0.824283 18 1 0 -6.243379 2.948944 -0.594453 19 1 0 -6.243351 -1.088880 -0.594319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402347 0.000000 3 C 2.413683 1.393213 0.000000 4 C 2.794056 2.437256 1.419188 0.000000 5 C 2.428953 2.817934 2.437256 1.393213 0.000000 6 C 1.395786 2.428953 2.794056 2.413683 1.402347 7 H 4.203521 2.888868 2.161022 3.224995 4.441190 8 H 1.089420 2.158651 3.399212 3.883468 3.415017 9 H 2.164774 1.088428 2.158932 3.427753 3.906352 10 C 3.815905 2.551853 1.490554 2.460112 3.757338 11 C 4.281165 3.757338 2.460112 1.490554 2.551853 12 H 3.414362 3.906352 3.427753 2.158932 1.088428 13 H 2.157630 3.415017 3.883468 3.399212 2.158651 14 H 4.827595 4.441190 3.224995 2.161022 2.888868 15 S 4.969066 3.969580 2.604680 2.604680 3.969580 16 O 5.832896 4.828056 3.544571 3.544571 4.828056 17 O 5.832668 4.827860 3.544395 3.544395 4.827860 18 H 4.827782 4.441314 3.225065 2.161160 2.889108 19 H 4.203753 2.889108 2.161160 3.225065 4.441314 6 7 8 9 10 6 C 0.000000 7 H 4.827595 0.000000 8 H 2.157630 4.976408 0.000000 9 H 3.414362 2.868968 2.486737 0.000000 10 C 4.281165 1.109904 4.704600 2.802371 0.000000 11 C 3.815905 3.482856 5.370317 4.618896 2.699010 12 H 2.164774 5.329114 4.312291 4.994763 4.618896 13 H 1.089420 5.899058 2.485001 4.312291 5.370317 14 H 4.203521 4.037926 5.899058 5.329114 3.482856 15 S 4.969066 2.428097 5.993542 4.477601 1.779511 16 O 5.832896 2.705238 6.829502 5.254452 2.639193 17 O 5.832668 3.417319 6.829237 5.254282 2.639163 18 H 4.203753 4.400933 5.899227 5.329215 3.482834 19 H 4.827782 1.750364 4.976633 2.869243 1.109959 11 12 13 14 15 11 C 0.000000 12 H 2.802371 0.000000 13 H 4.704600 2.486737 0.000000 14 H 1.109904 2.868968 4.976408 0.000000 15 S 1.779511 4.477601 5.993542 2.428097 0.000000 16 O 2.639193 5.254452 6.829502 2.705238 1.446343 17 O 2.639163 5.254282 6.829237 3.417319 1.446540 18 H 1.109959 2.869243 4.976633 1.750364 2.427967 19 H 3.482834 5.329215 5.899227 4.400933 2.427967 16 17 18 19 16 O 0.000000 17 O 2.490912 0.000000 18 H 3.417100 2.704871 0.000000 19 H 3.417100 2.704871 4.037824 0.000000 Stoichiometry C8H8O2S Framework group CS[SG(O2S),X(C8H8)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000032 3.112308 -0.697893 2 6 0 -0.000007 1.903610 -1.408967 3 6 0 -0.000007 0.698654 -0.709594 4 6 0 -0.000007 0.698654 0.709594 5 6 0 -0.000007 1.903610 1.408967 6 6 0 -0.000032 3.112308 0.697893 7 1 0 0.875219 -0.781059 -2.018963 8 1 0 -0.000125 4.055833 -1.242500 9 1 0 0.000015 1.908944 -2.497382 10 6 0 0.000068 -0.647551 -1.349505 11 6 0 0.000068 -0.647551 1.349505 12 1 0 0.000015 1.908944 2.497382 13 1 0 -0.000125 4.055833 1.242500 14 1 0 0.875219 -0.781059 2.018963 15 16 0 0.000090 -1.807506 0.000000 16 8 0 1.245354 -2.543188 0.000000 17 8 0 -1.245559 -2.542922 0.000000 18 1 0 -0.875145 -0.781357 2.018912 19 1 0 -0.875145 -0.781357 -2.018912 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275186 0.6758338 0.5999858 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.000060511283 5.881409579446 -1.318826853496 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 -0.000012988537 3.597301114637 -2.662561555053 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 -0.000012988537 1.320264123655 -1.340938141539 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -0.000012988537 1.320264123655 1.340938141539 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -0.000012988537 3.597301114637 2.662561555053 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -0.000060511283 5.881409579446 1.318826853496 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.653923474726 -1.475986777545 -3.815286822676 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 -0.000236345714 7.664412944521 -2.347985493650 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 0.000027575737 3.607380612606 -4.719367264013 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 0.000129062653 -1.223693239529 -2.550194483747 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 0.000129062653 -1.223693239529 2.550194483747 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 0.000027575737 3.607380612606 4.719367264013 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -0.000236345714 7.664412944521 2.347985493650 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 1.653923474726 -1.475986777545 3.815286822676 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 0.000170659741 -3.415690509674 0.000000000000 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 2.353377288477 -4.805929015139 0.000000000000 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -2.353765041498 -4.805426413799 0.000000000000 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.653784416380 -1.476550455692 3.815191095726 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.653784416380 -1.476550455692 -3.815191095726 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 33 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9535879281 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= T EigKep= 7.07D-01 NBF= 32 25 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 32 25 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mpg15\Desktop\Transition States\Excercise 3\chelo_irc_prod_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902527. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101645179163 A.U. after 2 cycles NFock= 1 Conv=0.62D-09 -V/T= 0.9971 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881883. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 36. LinEq1: Iter= 0 NonCon= 36 RMS=2.38D-01 Max=3.88D+00 NDo= 36 AX will form 36 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 36 RMS=4.50D-02 Max=4.87D-01 NDo= 36 LinEq1: Iter= 2 NonCon= 36 RMS=7.39D-03 Max=6.88D-02 NDo= 36 LinEq1: Iter= 3 NonCon= 36 RMS=1.65D-03 Max=1.50D-02 NDo= 36 LinEq1: Iter= 4 NonCon= 36 RMS=5.42D-04 Max=4.09D-03 NDo= 36 LinEq1: Iter= 5 NonCon= 36 RMS=1.47D-04 Max=1.28D-03 NDo= 36 LinEq1: Iter= 6 NonCon= 34 RMS=2.82D-05 Max=3.37D-04 NDo= 36 LinEq1: Iter= 7 NonCon= 30 RMS=6.93D-06 Max=7.00D-05 NDo= 36 LinEq1: Iter= 8 NonCon= 18 RMS=1.10D-06 Max=8.54D-06 NDo= 36 LinEq1: Iter= 9 NonCon= 8 RMS=1.38D-07 Max=9.66D-07 NDo= 36 LinEq1: Iter= 10 NonCon= 1 RMS=1.77D-08 Max=1.16D-07 NDo= 36 LinEq1: Iter= 11 NonCon= 0 RMS=2.32D-09 Max=1.59D-08 NDo= 36 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 80.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.17793 -1.11935 -1.04470 -1.03176 -0.99816 Alpha occ. eigenvalues -- -0.91463 -0.89281 -0.79311 -0.76058 -0.72277 Alpha occ. eigenvalues -- -0.64535 -0.59844 -0.59574 -0.59534 -0.55559 Alpha occ. eigenvalues -- -0.54856 -0.53902 -0.53413 -0.52354 -0.52252 Alpha occ. eigenvalues -- -0.48035 -0.47608 -0.45929 -0.43302 -0.42816 Alpha occ. eigenvalues -- -0.42113 -0.40654 -0.37286 -0.36102 Alpha virt. eigenvalues -- -0.00755 -0.00747 0.02409 0.07691 0.09667 Alpha virt. eigenvalues -- 0.10709 0.12246 0.13358 0.13875 0.14559 Alpha virt. eigenvalues -- 0.15939 0.16282 0.16476 0.16962 0.17226 Alpha virt. eigenvalues -- 0.17726 0.18793 0.19785 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21495 0.32222 0.32731 Alpha virt. eigenvalues -- 0.32961 0.34536 0.36205 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17793 -1.11935 -1.04470 -1.03176 -0.99816 1 1 C 1S 0.03570 0.31604 0.00130 0.35826 0.15496 2 1PX 0.00000 0.00000 0.00056 0.00000 0.00000 3 1PY -0.02234 -0.11103 -0.00015 -0.02775 -0.07835 4 1PZ 0.00805 0.06032 0.00026 0.07518 -0.11341 5 2 C 1S 0.06679 0.33436 0.00061 0.13764 0.38405 6 1PX 0.00000 0.00000 0.00267 -0.00001 0.00000 7 1PY -0.03216 -0.01606 0.00048 0.14982 -0.05676 8 1PZ 0.02940 0.13000 0.00022 0.04886 0.00718 9 3 C 1S 0.19731 0.37296 -0.00066 -0.23068 0.28944 10 1PX 0.00001 0.00000 0.01281 -0.00006 0.00001 11 1PY -0.06148 0.09871 0.00070 0.17684 0.02740 12 1PZ 0.04082 0.06813 -0.00014 -0.04605 -0.20382 13 4 C 1S 0.19731 0.37296 -0.00066 -0.23068 -0.28944 14 1PX 0.00001 0.00000 0.01281 -0.00006 -0.00001 15 1PY -0.06148 0.09871 0.00070 0.17684 -0.02740 16 1PZ -0.04082 -0.06813 0.00014 0.04605 -0.20382 17 5 C 1S 0.06679 0.33436 0.00061 0.13764 -0.38405 18 1PX 0.00000 0.00000 0.00267 -0.00001 0.00000 19 1PY -0.03216 -0.01606 0.00048 0.14982 0.05676 20 1PZ -0.02940 -0.13000 -0.00022 -0.04886 0.00718 21 6 C 1S 0.03570 0.31604 0.00130 0.35826 -0.15496 22 1PX 0.00000 0.00000 0.00056 0.00000 0.00000 23 1PY -0.02234 -0.11103 -0.00015 -0.02775 0.07835 24 1PZ -0.00805 -0.06032 -0.00026 -0.07518 -0.11341 25 7 H 1S 0.08550 0.02940 0.02068 -0.09927 0.13856 26 8 H 1S 0.00704 0.08881 0.00047 0.13348 0.06549 27 9 H 1S 0.01993 0.09570 0.00017 0.03826 0.17243 28 10 C 1S 0.24859 0.08742 -0.00107 -0.28034 0.30510 29 1PX 0.00002 -0.00002 0.05006 -0.00018 0.00000 30 1PY -0.03784 0.09860 -0.00015 -0.07437 0.07720 31 1PZ 0.10562 0.02277 -0.00028 -0.06471 -0.02097 32 11 C 1S 0.24859 0.08742 -0.00107 -0.28034 -0.30510 33 1PX 0.00002 -0.00002 0.05006 -0.00018 0.00000 34 1PY -0.03784 0.09860 -0.00015 -0.07437 -0.07720 35 1PZ -0.10562 -0.02277 0.00028 0.06471 -0.02097 36 12 H 1S 0.01993 0.09570 0.00017 0.03826 -0.17243 37 13 H 1S 0.00704 0.08881 0.00047 0.13348 -0.06549 38 14 H 1S 0.08550 0.02940 0.02068 -0.09927 -0.13856 39 15 S 1S 0.62022 -0.17516 -0.00023 0.05211 0.00000 40 1PX 0.00023 -0.00021 0.45512 -0.00155 0.00000 41 1PY -0.05321 0.13033 -0.00088 -0.25446 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 -0.12056 43 1D 0 -0.03540 0.02018 -0.00011 -0.03500 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 -0.01982 46 1D+2 0.02598 -0.02276 0.00009 0.03742 0.00000 47 1D-2 -0.00008 0.00006 -0.09997 0.00032 0.00000 48 16 O 1S 0.32688 -0.17564 0.58782 0.24796 0.00000 49 1PX -0.20529 0.09359 -0.15686 -0.09912 0.00000 50 1PY 0.12048 -0.03563 0.13606 0.01033 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 -0.02789 52 17 O 1S 0.32630 -0.17509 -0.58656 0.25195 0.00000 53 1PX 0.20512 -0.09343 -0.15655 0.10016 0.00000 54 1PY 0.12027 -0.03547 -0.13609 0.01123 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 -0.02788 56 18 H 1S 0.08549 0.02940 -0.02145 -0.09911 -0.13854 57 19 H 1S 0.08549 0.02940 -0.02145 -0.09911 0.13854 6 7 8 9 10 O O O O O Eigenvalues -- -0.91463 -0.89281 -0.79311 -0.76058 -0.72277 1 1 C 1S -0.24115 0.32270 0.09273 0.28161 -0.06362 2 1PX 0.00000 -0.00001 -0.00001 -0.00001 0.00001 3 1PY 0.06918 0.14486 0.11907 0.05310 -0.14104 4 1PZ 0.16977 0.12247 0.19274 -0.18931 -0.07427 5 2 C 1S -0.29562 -0.16074 -0.30736 -0.07734 0.08780 6 1PX 0.00000 0.00000 -0.00001 -0.00001 0.00000 7 1PY -0.13202 0.17529 -0.02059 0.32334 0.06184 8 1PZ -0.00996 -0.02236 0.18922 -0.00583 0.02923 9 3 C 1S 0.05263 -0.22495 0.20015 -0.24559 -0.06336 10 1PX 0.00001 0.00001 -0.00001 0.00000 -0.00001 11 1PY -0.17187 -0.19152 -0.07531 -0.09794 0.11082 12 1PZ -0.03516 -0.05678 0.31934 0.15748 0.09852 13 4 C 1S -0.05263 -0.22495 0.20015 0.24559 -0.06336 14 1PX -0.00001 0.00001 -0.00001 0.00000 -0.00001 15 1PY 0.17187 -0.19152 -0.07531 0.09794 0.11082 16 1PZ -0.03516 0.05678 -0.31934 0.15748 -0.09852 17 5 C 1S 0.29562 -0.16074 -0.30736 0.07734 0.08780 18 1PX 0.00000 0.00000 -0.00001 0.00001 0.00000 19 1PY 0.13202 0.17529 -0.02059 -0.32334 0.06184 20 1PZ -0.00996 0.02236 -0.18922 -0.00583 -0.02923 21 6 C 1S 0.24115 0.32270 0.09273 -0.28161 -0.06362 22 1PX 0.00000 -0.00001 -0.00001 0.00001 0.00001 23 1PY -0.06918 0.14486 0.11907 -0.05310 -0.14104 24 1PZ 0.16977 -0.12247 -0.19274 -0.18931 0.07427 25 7 H 1S 0.17969 0.10675 -0.13436 0.11077 -0.13515 26 8 H 1S -0.12169 0.18156 0.04466 0.21187 -0.08173 27 9 H 1S -0.12763 -0.05764 -0.25066 -0.02971 0.02039 28 10 C 1S 0.38425 0.24470 -0.16189 0.17555 -0.14976 29 1PX 0.00001 0.00002 -0.00002 0.00000 -0.00001 30 1PY -0.02044 -0.09926 0.06434 -0.20999 -0.18813 31 1PZ -0.02815 0.01702 0.16500 -0.04846 0.22168 32 11 C 1S -0.38425 0.24470 -0.16189 -0.17555 -0.14976 33 1PX -0.00001 0.00002 -0.00002 0.00000 -0.00001 34 1PY 0.02044 -0.09926 0.06434 0.20999 -0.18813 35 1PZ -0.02815 -0.01702 -0.16500 -0.04846 -0.22168 36 12 H 1S 0.12763 -0.05764 -0.25066 0.02971 0.02039 37 13 H 1S 0.12169 0.18156 0.04466 -0.21187 -0.08173 38 14 H 1S -0.17969 0.10675 -0.13436 -0.11077 -0.13515 39 15 S 1S 0.00000 0.12757 -0.02473 0.00000 0.39206 40 1PX 0.00000 0.00008 -0.00001 0.00000 0.00002 41 1PY 0.00000 0.20992 -0.00847 0.00000 0.12891 42 1PZ -0.20758 0.00000 0.00000 -0.21007 0.00000 43 1D 0 0.00000 0.03815 -0.01825 0.00000 0.01747 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 -0.03248 0.00000 0.00000 -0.02235 0.00000 46 1D+2 0.00000 -0.02557 -0.00218 0.00000 -0.01077 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00001 48 16 O 1S 0.00000 -0.22323 0.05095 0.00000 -0.38922 49 1PX 0.00000 0.03047 0.00386 0.00000 -0.16292 50 1PY 0.00000 0.03447 -0.00710 0.00000 0.13486 51 1PZ -0.05631 0.00000 0.00000 -0.08297 0.00000 52 17 O 1S 0.00000 -0.22342 0.05096 0.00000 -0.38922 53 1PX 0.00000 -0.03050 -0.00385 0.00000 0.16289 54 1PY 0.00000 0.03442 -0.00709 0.00000 0.13474 55 1PZ -0.05629 0.00000 0.00000 -0.08293 0.00000 56 18 H 1S -0.17968 0.10674 -0.13433 -0.11079 -0.13510 57 19 H 1S 0.17968 0.10674 -0.13433 0.11079 -0.13510 11 12 13 14 15 O O O O O Eigenvalues -- -0.64535 -0.59844 -0.59574 -0.59534 -0.55559 1 1 C 1S -0.02046 0.19510 0.00000 -0.00061 0.05042 2 1PX 0.00002 -0.00001 0.08117 0.00004 -0.00002 3 1PY -0.23822 0.16058 0.00007 -0.31850 -0.12781 4 1PZ 0.24113 -0.10136 0.00005 -0.15399 0.00228 5 2 C 1S -0.07110 -0.18958 -0.00001 0.02935 0.02305 6 1PX 0.00000 0.00000 0.14016 0.00004 -0.00008 7 1PY -0.06022 0.00754 -0.00008 0.33086 -0.04597 8 1PZ 0.29968 0.21579 -0.00001 0.06104 0.37273 9 3 C 1S -0.06703 0.18957 0.00001 -0.09026 0.10920 10 1PX 0.00000 0.00002 0.27423 0.00007 -0.00014 11 1PY 0.20887 -0.16464 0.00004 -0.14147 0.15260 12 1PZ -0.02675 -0.08512 -0.00005 0.17984 -0.01107 13 4 C 1S -0.06703 -0.18957 0.00001 -0.09026 -0.10920 14 1PX 0.00000 -0.00002 0.27423 0.00007 0.00014 15 1PY 0.20887 0.16464 0.00004 -0.14147 -0.15260 16 1PZ 0.02675 -0.08512 0.00005 -0.17984 -0.01107 17 5 C 1S -0.07110 0.18958 -0.00001 0.02935 -0.02305 18 1PX 0.00000 0.00000 0.14016 0.00004 0.00008 19 1PY -0.06022 -0.00754 -0.00008 0.33086 0.04597 20 1PZ -0.29968 0.21579 0.00001 -0.06104 0.37273 21 6 C 1S -0.02046 -0.19510 0.00000 -0.00061 -0.05042 22 1PX 0.00002 0.00001 0.08117 0.00004 0.00002 23 1PY -0.23822 -0.16058 0.00007 -0.31850 0.12781 24 1PZ -0.24113 -0.10136 -0.00005 0.15399 0.00228 25 7 H 1S 0.14227 -0.04331 0.22777 -0.01225 -0.09002 26 8 H 1S -0.22355 0.22920 0.00002 -0.13612 -0.05306 27 9 H 1S -0.22663 -0.24504 0.00000 -0.02681 -0.25638 28 10 C 1S 0.09139 0.03116 -0.00004 0.05939 -0.02787 29 1PX 0.00002 0.00004 0.45639 0.00011 -0.00057 30 1PY -0.15539 0.31265 0.00006 -0.07525 -0.16513 31 1PZ -0.23936 0.08008 0.00000 0.12271 0.22398 32 11 C 1S 0.09139 -0.03116 -0.00004 0.05939 0.02787 33 1PX 0.00002 -0.00004 0.45639 0.00011 0.00057 34 1PY -0.15539 -0.31265 0.00006 -0.07525 0.16513 35 1PZ 0.23936 0.08008 0.00000 -0.12271 0.22398 36 12 H 1S -0.22663 0.24504 0.00000 -0.02681 0.25638 37 13 H 1S -0.22355 -0.22920 0.00002 -0.13612 0.05306 38 14 H 1S 0.14227 0.04331 0.22777 -0.01225 0.09002 39 15 S 1S 0.00400 0.00000 0.00004 -0.09694 0.00000 40 1PX 0.00000 0.00000 0.16705 0.00007 0.00000 41 1PY -0.05859 0.00000 -0.00002 0.22274 0.00000 42 1PZ 0.00000 0.22148 0.00000 0.00000 -0.34348 43 1D 0 0.01968 0.00000 -0.00001 0.02600 0.00000 44 1D+1 0.00000 0.00001 0.00000 0.00000 0.00002 45 1D-1 0.00000 -0.00580 0.00000 0.00000 -0.00293 46 1D+2 0.00750 0.00000 0.00002 -0.00614 0.00000 47 1D-2 0.00000 0.00000 0.02438 0.00002 0.00000 48 16 O 1S -0.04988 0.00000 -0.18790 0.21678 0.00000 49 1PX -0.03616 0.00000 -0.08920 0.28220 0.00000 50 1PY -0.00499 0.00000 0.17036 -0.00458 0.00000 51 1PZ 0.00000 0.16441 0.00000 0.00000 -0.28705 52 17 O 1S -0.04988 0.00000 0.18784 0.21680 0.00000 53 1PX 0.03615 0.00000 -0.08915 -0.28208 0.00000 54 1PY -0.00500 0.00000 -0.17023 -0.00458 0.00000 55 1PZ 0.00000 0.16429 0.00000 0.00000 -0.28695 56 18 H 1S 0.14226 0.04339 -0.22782 -0.01235 0.08937 57 19 H 1S 0.14226 -0.04339 -0.22782 -0.01235 -0.08937 16 17 18 19 20 O O O O O Eigenvalues -- -0.54856 -0.53902 -0.53413 -0.52354 -0.52252 1 1 C 1S 0.00004 0.02235 -0.01819 0.04700 -0.00020 2 1PX 0.02318 0.00000 0.00000 0.00062 0.13629 3 1PY -0.00020 -0.05560 0.16792 -0.23341 0.00102 4 1PZ 0.00001 0.36921 -0.01431 0.09813 -0.00037 5 2 C 1S 0.00004 0.03625 -0.03194 -0.01222 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0.227139 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013934 2 C -0.012125 3 C 0.043028 4 C 0.043028 5 C -0.012125 6 C 0.013934 10 C -0.342860 11 C -0.342860 15 S 2.444420 16 O -0.924115 17 O -0.924259 APT charges: 1 1 C -0.187213 2 C -0.190015 3 C 0.143811 4 C 0.143811 5 C -0.190015 6 C -0.187213 7 H 0.270492 8 H 0.190203 9 H 0.187672 10 C -1.157966 11 C -1.157966 12 H 0.187672 13 H 0.190203 14 H 0.270492 15 S 3.458279 16 O -1.256604 17 O -1.256594 18 H 0.270518 19 H 0.270518 Sum of APT charges = 0.00009 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002990 2 C -0.002342 3 C 0.143811 4 C 0.143811 5 C -0.002342 6 C 0.002990 10 C -0.616956 11 C -0.616956 15 S 3.458279 16 O -1.256604 17 O -1.256594 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0020 Y= 5.0178 Z= 0.0000 Tot= 5.0178 N-N= 3.409535879281D+02 E-N=-6.097491847523D+02 KE=-3.445633091758D+01 Symmetry A' KE=-2.210929859379D+01 Symmetry A" KE=-1.234703232379D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177931 -1.007988 2 O -1.119349 -1.081506 3 O -1.044699 -0.846544 4 O -1.031758 -0.985981 5 O -0.998161 -1.003175 6 O -0.914635 -0.917604 7 O -0.892811 -0.861527 8 O -0.793108 -0.778425 9 O -0.760581 -0.732013 10 O -0.722768 -0.650947 11 O -0.645347 -0.624183 12 O -0.598435 -0.585353 13 O -0.595742 -0.562588 14 O -0.595345 -0.506912 15 O -0.555592 -0.499050 16 O -0.548558 -0.543573 17 O -0.539018 -0.473645 18 O -0.534128 -0.487103 19 O -0.523544 -0.436748 20 O -0.522522 -0.393912 21 O -0.480350 -0.458391 22 O -0.476080 -0.442094 23 O -0.459286 -0.434135 24 O -0.433021 -0.302708 25 O -0.428159 -0.264089 26 O -0.421127 -0.258113 27 O -0.406535 -0.303774 28 O -0.372863 -0.395687 29 O -0.361020 -0.390397 30 V -0.007552 -0.287261 31 V -0.007473 -0.285220 32 V 0.024092 -0.191583 33 V 0.076914 -0.243508 34 V 0.096673 -0.192242 35 V 0.107086 -0.157887 36 V 0.122457 -0.172061 37 V 0.133577 -0.123951 38 V 0.138747 -0.114761 39 V 0.145589 -0.223728 40 V 0.159391 -0.193466 41 V 0.162823 -0.175591 42 V 0.164762 -0.183517 43 V 0.169621 -0.270385 44 V 0.172263 -0.200697 45 V 0.177261 -0.212090 46 V 0.187928 -0.248189 47 V 0.197848 -0.259573 48 V 0.204114 -0.266051 49 V 0.206694 -0.257915 50 V 0.209459 -0.234427 51 V 0.211512 -0.228983 52 V 0.214946 -0.200665 53 V 0.322221 -0.117598 54 V 0.327311 -0.116749 55 V 0.329605 -0.111707 56 V 0.345355 -0.076459 57 V 0.362048 -0.039394 Total kinetic energy from orbitals=-3.445633091758D+01 Exact polarizability: 44.201 -0.001 112.244 0.000 0.000 85.578 Approx polarizability: 34.355 -0.001 83.321 0.000 0.000 76.631 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.8244 -0.9768 -0.0869 -0.0094 0.4721 1.7074 Low frequencies --- 51.5820 127.8421 230.4199 Diagonal vibrational polarizability: 100.3590663 45.6475909 41.5357786 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 -- 51.5819 127.8421 230.4199 Red. masses -- 5.0463 3.8454 3.5022 Frc consts -- 0.0079 0.0370 0.1096 IR Inten -- 6.9442 0.0000 11.8032 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.00 0.15 0.00 0.00 -0.16 0.00 0.00 2 6 0.03 0.00 0.00 0.22 0.00 0.00 0.16 0.00 0.00 3 6 -0.11 0.00 0.00 0.04 0.00 0.00 0.20 0.00 0.00 4 6 -0.11 0.00 0.00 -0.04 0.00 0.00 0.20 0.00 0.00 5 6 0.03 0.00 0.00 -0.22 0.00 0.00 0.16 0.00 0.00 6 6 0.17 0.00 0.00 -0.15 0.00 0.00 -0.16 0.00 0.00 7 1 -0.33 -0.01 -0.14 -0.23 -0.07 -0.13 -0.19 -0.15 -0.13 8 1 0.28 0.00 0.00 0.29 0.00 0.00 -0.41 0.00 0.00 9 1 0.03 0.00 0.00 0.39 0.00 0.00 0.27 0.00 0.00 10 6 -0.22 0.00 0.00 -0.12 0.00 0.00 -0.07 0.00 0.00 11 6 -0.22 0.00 0.00 0.12 0.00 0.00 -0.07 0.00 0.00 12 1 0.03 0.00 0.00 -0.39 0.00 0.00 0.27 0.00 0.00 13 1 0.28 0.00 0.00 -0.29 0.00 0.00 -0.41 0.00 0.00 14 1 -0.33 -0.01 0.14 0.23 0.07 -0.13 -0.19 -0.15 0.13 15 16 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 16 8 0.13 0.23 0.00 0.00 0.00 -0.18 -0.01 0.08 0.00 17 8 0.13 -0.23 0.00 0.00 0.00 0.18 -0.01 -0.08 0.00 18 1 -0.33 0.01 -0.14 0.23 -0.07 0.13 -0.19 0.15 -0.13 19 1 -0.33 0.01 0.14 -0.23 0.07 0.13 -0.19 0.15 0.13 4 5 6 A" A' A" Frequencies -- 263.4051 298.7352 299.2857 Red. masses -- 3.2579 10.8267 5.8767 Frc consts -- 0.1332 0.5693 0.3101 IR Inten -- 0.0001 13.8228 19.6850 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.00 0.00 0.24 0.00 0.00 -0.07 -0.16 2 6 0.02 0.00 0.00 0.00 0.21 0.03 0.00 -0.16 0.04 3 6 -0.03 0.00 0.00 0.00 0.17 0.01 0.00 -0.03 0.25 4 6 0.03 0.00 0.00 0.00 0.17 -0.01 0.00 0.03 0.25 5 6 -0.02 0.00 0.00 0.00 0.21 -0.03 0.00 0.16 0.04 6 6 -0.04 0.00 0.00 0.00 0.24 0.00 0.00 0.07 -0.16 7 1 -0.38 -0.03 -0.24 0.00 0.10 0.11 0.00 0.10 0.13 8 1 0.09 0.00 0.00 0.00 0.22 -0.02 0.00 -0.14 -0.28 9 1 0.03 0.00 0.00 0.00 0.21 0.03 0.00 -0.37 0.04 10 6 -0.18 0.00 0.00 0.00 0.08 0.12 0.00 0.05 0.16 11 6 0.18 0.00 0.00 0.00 0.08 -0.12 0.00 -0.05 0.16 12 1 -0.03 0.00 0.00 0.00 0.21 -0.03 0.00 0.37 0.04 13 1 -0.09 0.00 0.00 0.00 0.22 0.02 0.00 0.14 -0.28 14 1 0.38 0.03 -0.24 0.00 0.10 -0.11 0.00 -0.10 0.13 15 16 0.00 0.00 0.00 0.00 -0.14 0.00 0.00 0.00 0.01 16 8 0.00 0.00 0.22 -0.16 -0.42 0.00 0.00 0.00 -0.23 17 8 0.00 0.00 -0.22 0.16 -0.42 0.00 0.00 0.00 -0.23 18 1 0.38 -0.03 0.24 0.00 0.10 -0.11 0.00 -0.10 0.13 19 1 -0.38 0.03 0.24 0.00 0.10 0.11 0.00 0.10 0.13 7 8 9 A' A' A" Frequencies -- 324.9287 403.9903 450.0196 Red. masses -- 2.6821 2.5577 6.7350 Frc consts -- 0.1668 0.2459 0.8036 IR Inten -- 7.3908 14.1432 154.1439 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.05 0.00 0.00 0.00 0.05 0.05 2 6 -0.01 0.00 0.00 -0.17 0.00 0.00 0.00 0.11 -0.08 3 6 0.01 0.00 0.00 0.20 0.00 0.00 0.00 0.02 -0.18 4 6 0.01 0.00 0.00 0.20 0.00 0.00 0.00 -0.02 -0.18 5 6 -0.01 0.00 0.00 -0.17 0.00 0.00 0.00 -0.11 -0.08 6 6 0.01 0.00 0.00 0.05 0.00 0.00 0.00 -0.05 0.05 7 1 0.36 -0.01 0.30 -0.12 -0.13 -0.12 0.00 -0.30 0.17 8 1 0.04 0.00 0.00 0.12 0.00 0.00 0.00 0.11 0.15 9 1 -0.03 0.00 0.00 -0.57 0.00 0.00 0.00 0.23 -0.08 10 6 0.11 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 0.13 11 6 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.13 12 1 -0.03 0.00 0.00 -0.57 0.00 0.00 0.00 -0.23 -0.08 13 1 0.04 0.00 0.00 0.12 0.00 0.00 0.00 -0.11 0.15 14 1 0.36 -0.01 -0.30 -0.12 -0.13 0.12 0.00 0.30 0.17 15 16 -0.12 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.27 16 8 -0.02 0.17 0.00 -0.01 0.02 0.00 0.00 0.00 -0.23 17 8 -0.02 -0.17 0.00 -0.01 -0.02 0.00 0.00 0.00 -0.23 18 1 0.36 0.01 0.30 -0.12 0.13 -0.12 0.00 0.30 0.17 19 1 0.36 0.01 -0.30 -0.12 0.13 0.12 0.00 -0.30 0.17 10 11 12 A" A' A" Frequencies -- 454.9640 495.8712 535.1863 Red. masses -- 2.3523 12.6015 6.0897 Frc consts -- 0.2869 1.8256 1.0277 IR Inten -- 0.0000 138.0195 1.5843 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.00 0.00 0.00 -0.25 0.00 0.00 -0.20 0.17 2 6 -0.09 0.00 0.00 0.00 -0.13 -0.16 0.00 -0.18 0.10 3 6 -0.13 0.00 0.00 0.00 0.01 -0.01 0.00 -0.22 -0.05 4 6 0.13 0.00 0.00 0.00 0.01 0.01 0.00 0.22 -0.05 5 6 0.09 0.00 0.00 0.00 -0.13 0.16 0.00 0.18 0.10 6 6 -0.19 0.00 0.00 0.00 -0.25 0.00 0.00 0.20 0.17 7 1 0.13 0.10 0.13 -0.02 0.09 -0.15 -0.01 -0.27 -0.12 8 1 0.56 0.00 0.00 0.00 -0.19 0.09 0.00 -0.28 0.00 9 1 -0.20 0.00 0.00 0.00 -0.14 -0.15 0.00 -0.04 0.10 10 6 0.00 0.00 0.00 0.00 0.12 -0.12 0.00 -0.23 -0.11 11 6 0.00 0.00 0.00 0.00 0.12 0.12 0.00 0.23 -0.11 12 1 0.20 0.00 0.00 0.00 -0.14 0.15 0.00 0.04 0.10 13 1 -0.56 0.00 0.00 0.00 -0.19 -0.09 0.00 0.28 0.00 14 1 -0.13 -0.10 0.13 -0.02 0.09 0.15 0.01 0.27 -0.12 15 16 0.00 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.01 16 8 0.00 0.00 0.00 -0.36 -0.17 0.00 0.00 0.00 -0.06 17 8 0.00 0.00 0.00 0.36 -0.17 0.00 0.00 0.00 -0.06 18 1 -0.13 0.10 -0.13 0.02 0.09 0.15 -0.01 0.27 -0.12 19 1 0.13 -0.10 -0.13 0.02 0.09 -0.15 0.01 -0.27 -0.12 13 14 15 A' A" A' Frequencies -- 586.9466 637.9519 796.5455 Red. masses -- 6.5185 2.5557 1.1838 Frc consts -- 1.3231 0.6128 0.4425 IR Inten -- 18.4446 0.0000 43.9329 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.20 0.02 0.08 0.00 0.00 0.06 0.00 0.00 2 6 0.00 0.00 0.31 -0.10 0.00 0.00 0.05 0.00 0.00 3 6 0.00 -0.18 0.00 0.23 0.00 0.00 -0.02 0.00 0.00 4 6 0.00 -0.18 0.00 -0.23 0.00 0.00 -0.02 0.00 0.00 5 6 0.00 0.00 -0.31 0.10 0.00 0.00 0.05 0.00 0.00 6 6 0.00 0.20 -0.02 -0.08 0.00 0.00 0.06 0.00 0.00 7 1 -0.02 -0.16 -0.21 -0.15 -0.18 -0.22 0.06 0.06 0.09 8 1 0.00 0.08 -0.17 0.23 0.00 0.00 -0.56 0.00 0.00 9 1 0.00 0.01 0.29 -0.41 0.00 0.00 -0.39 0.00 0.00 10 6 0.00 -0.11 -0.20 0.06 0.00 0.00 -0.04 0.00 0.00 11 6 0.00 -0.11 0.20 -0.06 0.00 0.00 -0.04 0.00 0.00 12 1 0.00 0.01 -0.29 0.41 0.00 0.00 -0.39 0.00 0.00 13 1 0.00 0.08 0.17 -0.23 0.00 0.00 -0.56 0.00 0.00 14 1 -0.02 -0.16 0.21 0.15 0.18 -0.22 0.06 0.06 -0.09 15 16 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.09 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 17 8 0.09 -0.01 0.00 0.00 0.00 0.01 0.01 0.01 0.00 18 1 0.02 -0.16 0.21 0.15 -0.18 0.22 0.06 -0.06 0.09 19 1 0.02 -0.16 -0.21 -0.15 0.18 0.22 0.06 -0.06 -0.09 16 17 18 A' A" A" Frequencies -- 797.9096 824.5972 850.0598 Red. masses -- 4.5348 5.8581 6.3761 Frc consts -- 1.7010 2.3469 2.7146 IR Inten -- 40.0749 15.4580 198.9655 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.01 0.00 0.28 -0.17 0.00 0.08 -0.01 2 6 0.00 -0.03 0.06 0.00 0.05 0.24 0.00 0.05 -0.01 3 6 0.00 -0.01 0.01 0.00 -0.09 0.05 0.00 0.00 -0.02 4 6 0.00 -0.01 -0.01 0.00 0.09 0.05 0.00 0.00 -0.02 5 6 0.00 -0.03 -0.06 0.00 -0.05 0.24 0.00 -0.05 -0.01 6 6 0.00 0.03 -0.01 0.00 -0.28 -0.17 0.00 -0.08 -0.01 7 1 0.02 -0.26 0.32 -0.02 -0.20 -0.13 0.03 -0.25 0.27 8 1 0.00 -0.01 -0.06 0.00 0.30 -0.08 0.00 0.13 0.09 9 1 0.00 -0.04 0.06 0.00 -0.15 0.22 0.00 0.10 -0.01 10 6 0.00 -0.15 0.32 0.00 -0.13 -0.14 0.00 -0.24 0.30 11 6 0.00 -0.15 -0.32 0.00 0.13 -0.14 0.00 0.24 0.30 12 1 0.00 -0.04 -0.06 0.00 0.15 0.22 0.00 -0.10 -0.01 13 1 0.00 -0.01 0.06 0.00 -0.30 -0.08 0.00 -0.13 0.09 14 1 0.02 -0.26 -0.32 0.02 0.20 -0.13 -0.03 0.25 0.27 15 16 0.00 0.12 0.00 0.00 0.00 0.04 0.00 0.00 -0.25 16 8 -0.07 0.04 0.00 0.00 0.00 -0.02 0.00 0.00 0.02 17 8 0.07 0.04 0.00 0.00 0.00 -0.02 0.00 0.00 0.02 18 1 -0.02 -0.26 -0.32 -0.02 0.20 -0.13 0.03 0.25 0.27 19 1 -0.02 -0.26 0.32 0.02 -0.20 -0.13 -0.03 -0.25 0.27 19 20 21 A" A' A' Frequencies -- 874.6259 885.0647 900.1922 Red. masses -- 1.4867 2.9396 1.8409 Frc consts -- 0.6701 1.3567 0.8789 IR Inten -- 0.0000 9.9399 60.1249 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.00 -0.06 0.00 0.05 0.00 0.00 2 6 -0.06 0.00 0.00 0.00 -0.08 0.17 -0.02 0.00 0.00 3 6 -0.06 0.00 0.00 0.00 -0.03 0.11 -0.05 0.00 0.00 4 6 0.06 0.00 0.00 0.00 -0.03 -0.11 -0.05 0.00 0.00 5 6 0.06 0.00 0.00 0.00 -0.08 -0.17 -0.02 0.00 0.00 6 6 0.03 0.00 0.00 0.00 -0.06 0.00 0.05 0.00 0.00 7 1 -0.16 0.07 -0.32 0.03 0.37 0.08 -0.18 0.06 -0.39 8 1 0.18 0.00 0.00 0.00 -0.13 -0.10 -0.29 0.00 0.00 9 1 0.42 0.00 0.00 0.00 -0.26 0.16 0.07 0.00 0.00 10 6 0.12 0.00 0.00 0.00 0.17 0.08 0.15 0.00 0.00 11 6 -0.12 0.00 0.00 0.00 0.17 -0.08 0.15 0.00 0.00 12 1 -0.42 0.00 0.00 0.00 -0.26 -0.16 0.07 0.00 0.00 13 1 -0.18 0.00 0.00 0.00 -0.13 0.10 -0.29 0.00 0.00 14 1 0.16 -0.07 -0.32 0.03 0.37 -0.08 -0.18 0.06 0.39 15 16 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 16 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.06 0.06 0.00 17 8 0.00 0.00 0.01 0.00 0.00 0.00 -0.06 -0.06 0.00 18 1 0.16 0.07 0.32 -0.03 0.37 -0.08 -0.18 -0.06 -0.39 19 1 -0.16 -0.07 0.32 -0.03 0.37 0.08 -0.18 -0.06 0.39 22 23 24 A" A' A" Frequencies -- 913.2306 956.4805 983.6270 Red. masses -- 1.4437 1.4839 1.6450 Frc consts -- 0.7094 0.7998 0.9377 IR Inten -- 0.0000 1.8419 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.00 0.07 0.00 0.00 -0.15 0.00 0.00 2 6 -0.09 0.00 0.00 -0.11 0.00 0.00 0.08 0.00 0.00 3 6 0.07 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 4 6 -0.07 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 5 6 0.09 0.00 0.00 -0.11 0.00 0.00 -0.08 0.00 0.00 6 6 0.05 0.00 0.00 0.07 0.00 0.00 0.15 0.00 0.00 7 1 0.09 -0.16 0.21 0.03 -0.17 0.10 0.00 0.07 -0.02 8 1 0.32 0.00 0.00 -0.36 0.00 0.00 0.60 0.00 0.00 9 1 0.47 0.00 0.00 0.52 0.00 0.00 -0.32 0.00 0.00 10 6 -0.07 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 11 6 0.07 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 12 1 -0.47 0.00 0.00 0.52 0.00 0.00 0.32 0.00 0.00 13 1 -0.32 0.00 0.00 -0.36 0.00 0.00 -0.60 0.00 0.00 14 1 -0.09 0.16 0.21 0.03 -0.17 -0.10 0.00 -0.07 -0.02 15 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.01 0.03 -0.02 0.00 0.00 0.00 0.00 17 8 0.00 0.00 -0.01 0.03 0.02 0.00 0.00 0.00 0.00 18 1 -0.09 -0.16 -0.21 0.03 0.17 0.10 0.00 0.07 0.02 19 1 0.09 0.16 -0.21 0.03 0.17 -0.10 0.00 -0.07 0.02 25 26 27 A' A' A" Frequencies -- 1028.4417 1036.0611 1052.3992 Red. masses -- 15.5987 1.2137 1.1908 Frc consts -- 9.7207 0.7676 0.7770 IR Inten -- 428.4257 94.1961 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.06 0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.08 0.04 -0.03 0.00 0.00 0.02 0.00 0.00 3 6 0.00 0.03 -0.05 0.06 0.00 0.00 -0.08 0.00 0.00 4 6 0.00 0.03 0.05 0.06 0.00 0.00 0.08 0.00 0.00 5 6 0.00 -0.08 -0.04 -0.03 0.00 0.00 -0.02 0.00 0.00 6 6 0.00 0.01 -0.06 0.01 0.00 0.00 0.00 0.00 0.00 7 1 -0.05 -0.10 -0.07 0.05 0.48 0.00 -0.04 -0.49 0.02 8 1 0.00 -0.10 -0.14 -0.02 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.03 0.04 0.16 0.00 0.00 -0.08 0.00 0.00 10 6 0.00 0.03 0.03 -0.04 0.00 0.00 0.04 0.00 0.00 11 6 0.00 0.03 -0.03 -0.04 0.00 0.00 -0.04 0.00 0.00 12 1 0.00 0.03 -0.04 0.16 0.00 0.00 0.08 0.00 0.00 13 1 0.00 -0.10 0.14 -0.02 0.00 0.00 0.00 0.00 0.00 14 1 -0.05 -0.10 0.07 0.05 0.48 0.00 0.04 0.49 0.02 15 16 0.00 0.35 0.00 0.02 0.00 0.00 0.00 0.00 0.00 16 8 0.50 -0.32 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 17 8 -0.50 -0.32 0.00 -0.03 -0.02 0.00 0.00 0.00 0.00 18 1 0.05 -0.12 0.07 0.05 -0.48 0.00 0.04 -0.49 -0.02 19 1 0.05 -0.12 -0.07 0.05 -0.48 0.00 -0.04 0.49 -0.02 28 29 30 A' A' A" Frequencies -- 1076.2886 1136.9221 1146.4479 Red. masses -- 3.4480 1.4859 1.5243 Frc consts -- 2.3533 1.1316 1.1804 IR Inten -- 73.3527 16.4510 9.9419 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 -0.18 0.00 -0.10 0.05 0.00 0.01 0.03 2 6 0.00 0.18 -0.01 0.00 0.06 0.07 0.00 -0.01 -0.10 3 6 0.00 -0.06 0.18 0.00 -0.02 0.01 0.00 0.02 0.09 4 6 0.00 -0.06 -0.18 0.00 -0.02 -0.01 0.00 -0.02 0.09 5 6 0.00 0.18 0.01 0.00 0.06 -0.07 0.00 0.01 -0.10 6 6 0.00 -0.06 0.18 0.00 -0.10 -0.05 0.00 -0.01 0.03 7 1 -0.01 0.00 -0.03 -0.01 0.03 -0.01 -0.05 -0.08 -0.08 8 1 0.00 0.23 0.31 0.00 0.11 0.40 0.00 0.27 0.48 9 1 0.00 -0.49 -0.02 0.00 0.55 0.07 0.00 -0.37 -0.09 10 6 0.00 -0.07 -0.01 0.00 0.00 0.01 0.00 -0.05 -0.04 11 6 0.00 -0.07 0.01 0.00 0.00 -0.01 0.00 0.05 -0.04 12 1 0.00 -0.49 0.02 0.00 0.55 -0.07 0.00 0.37 -0.09 13 1 0.00 0.23 -0.31 0.00 0.11 -0.40 0.00 -0.27 0.48 14 1 -0.01 0.00 0.03 -0.01 0.03 0.01 0.05 0.08 -0.08 15 16 0.00 0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.01 16 8 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 0.03 0.01 0.03 0.01 -0.05 0.08 -0.08 19 1 0.01 0.00 -0.03 0.01 0.03 -0.01 0.05 -0.08 -0.08 31 32 33 A' A" A' Frequencies -- 1185.7187 1204.2265 1209.1096 Red. masses -- 6.3958 1.1305 1.1624 Frc consts -- 5.2980 0.9659 1.0012 IR Inten -- 648.4212 128.8479 29.8189 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.02 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 3 6 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 -0.01 0.01 4 6 0.00 0.00 0.00 0.00 0.02 0.01 0.00 -0.01 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 6 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.02 7 1 0.10 -0.33 0.26 -0.26 0.18 -0.34 -0.27 0.19 -0.34 8 1 0.00 0.00 0.00 0.00 0.02 0.02 0.00 -0.07 -0.15 9 1 0.01 0.00 0.00 0.00 0.24 -0.01 0.00 0.11 -0.01 10 6 -0.07 0.00 0.00 0.00 -0.04 0.06 0.00 -0.05 0.06 11 6 -0.07 0.00 0.00 0.00 0.04 0.06 0.00 -0.05 -0.06 12 1 0.01 0.00 0.00 0.00 -0.24 -0.01 0.00 0.11 0.01 13 1 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 -0.07 0.15 14 1 0.10 -0.33 -0.26 0.26 -0.18 -0.34 -0.27 0.19 0.34 15 16 0.30 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 8 -0.26 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.26 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.09 0.33 0.26 -0.26 -0.18 -0.34 0.27 0.19 0.35 19 1 0.09 0.33 -0.26 0.26 0.18 -0.34 0.27 0.19 -0.35 34 35 36 A" A' A' Frequencies -- 1219.2355 1232.4375 1246.4578 Red. masses -- 1.1973 1.2289 1.3703 Frc consts -- 1.0486 1.0998 1.2544 IR Inten -- 60.1696 116.1408 286.5306 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 0.02 0.05 0.00 -0.06 -0.02 2 6 0.00 -0.03 0.00 0.00 -0.05 0.02 0.00 0.05 0.04 3 6 0.00 -0.07 -0.03 0.00 0.02 -0.03 0.00 0.03 0.03 4 6 0.00 0.07 -0.03 0.00 0.02 0.03 0.00 0.03 -0.03 5 6 0.00 0.03 0.00 0.00 -0.05 -0.02 0.00 0.05 -0.04 6 6 0.00 -0.02 -0.01 0.00 0.02 -0.05 0.00 -0.06 0.02 7 1 0.18 0.39 0.14 -0.16 -0.14 -0.16 -0.15 -0.39 -0.09 8 1 0.00 0.15 0.22 0.00 0.25 0.44 0.00 -0.21 -0.26 9 1 0.00 0.05 0.00 0.00 -0.31 0.02 0.00 0.05 0.04 10 6 0.00 -0.04 0.00 0.00 0.04 0.03 0.00 0.08 0.00 11 6 0.00 0.04 0.00 0.00 0.04 -0.03 0.00 0.08 0.00 12 1 0.00 -0.05 0.00 0.00 -0.31 -0.02 0.00 0.05 -0.04 13 1 0.00 -0.15 0.22 0.00 0.25 -0.44 0.00 -0.21 0.26 14 1 -0.18 -0.39 0.14 -0.16 -0.14 0.16 -0.15 -0.39 0.09 15 16 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.18 -0.39 0.14 0.16 -0.14 0.16 0.15 -0.39 0.09 19 1 -0.18 0.39 0.14 0.16 -0.14 -0.16 0.15 -0.39 -0.09 37 38 39 A" A" A' Frequencies -- 1256.0960 1288.6221 1374.3368 Red. masses -- 1.9390 1.5775 3.9683 Frc consts -- 1.8025 1.5434 4.4162 IR Inten -- 61.8034 0.9969 56.1115 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.00 0.01 0.05 0.00 -0.11 0.17 2 6 0.00 0.02 -0.05 0.00 0.07 -0.01 0.00 0.09 0.10 3 6 0.00 0.06 0.14 0.00 0.07 0.00 0.00 0.22 -0.01 4 6 0.00 -0.06 0.14 0.00 -0.07 0.00 0.00 0.22 0.01 5 6 0.00 -0.02 -0.05 0.00 -0.07 -0.01 0.00 0.09 -0.10 6 6 0.00 0.01 -0.01 0.00 -0.01 0.05 0.00 -0.11 -0.17 7 1 0.13 -0.03 0.11 0.02 0.22 -0.04 0.04 0.15 -0.04 8 1 0.00 -0.06 -0.11 0.00 -0.24 -0.38 0.00 -0.25 -0.10 9 1 0.00 0.62 -0.04 0.00 -0.42 -0.01 0.00 -0.48 0.09 10 6 0.00 -0.09 -0.08 0.00 -0.11 -0.02 0.00 -0.16 -0.05 11 6 0.00 0.09 -0.08 0.00 0.11 -0.02 0.00 -0.16 0.05 12 1 0.00 -0.62 -0.04 0.00 0.42 -0.01 0.00 -0.48 -0.09 13 1 0.00 0.06 -0.11 0.00 0.24 -0.38 0.00 -0.25 0.10 14 1 -0.13 0.03 0.11 -0.02 -0.22 -0.04 0.04 0.15 0.04 15 16 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 16 8 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 17 8 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 18 1 0.13 0.03 0.11 0.02 -0.22 -0.04 -0.04 0.15 0.04 19 1 -0.13 -0.03 0.11 -0.02 0.22 -0.04 -0.04 0.15 -0.04 40 41 42 A" A' A' Frequencies -- 1498.3636 1519.2197 1642.0487 Red. masses -- 5.1515 5.5943 10.3481 Frc consts -- 6.8142 7.6074 16.4393 IR Inten -- 6.8891 75.9077 0.8611 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.25 0.17 0.00 0.06 -0.07 0.00 0.11 0.45 2 6 0.00 -0.07 -0.19 0.00 -0.23 0.01 0.00 0.07 -0.21 3 6 0.00 -0.21 0.07 0.00 0.22 0.29 0.00 -0.21 0.34 4 6 0.00 0.21 0.07 0.00 0.22 -0.29 0.00 -0.21 -0.34 5 6 0.00 0.07 -0.19 0.00 -0.23 -0.01 0.00 0.07 0.21 6 6 0.00 -0.25 0.17 0.00 0.06 0.07 0.00 0.11 -0.45 7 1 0.01 -0.05 0.03 -0.02 -0.13 -0.02 -0.02 -0.09 0.02 8 1 0.00 -0.17 -0.50 0.00 0.16 0.14 0.00 -0.15 -0.11 9 1 0.00 0.01 -0.16 0.00 0.46 0.03 0.00 -0.08 -0.12 10 6 0.00 0.08 0.01 0.00 -0.08 -0.07 0.00 0.05 0.00 11 6 0.00 -0.08 0.01 0.00 -0.08 0.07 0.00 0.05 0.00 12 1 0.00 -0.01 -0.16 0.00 0.46 -0.03 0.00 -0.08 0.12 13 1 0.00 0.17 -0.50 0.00 0.16 -0.14 0.00 -0.15 0.11 14 1 -0.01 0.05 0.03 -0.02 -0.13 0.02 -0.02 -0.09 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.05 0.03 0.02 -0.13 0.02 0.02 -0.09 -0.02 19 1 -0.01 -0.05 0.03 0.02 -0.13 -0.02 0.02 -0.09 0.02 43 44 45 A" A" A' Frequencies -- 1660.0085 2657.8712 2659.1748 Red. masses -- 11.3501 1.0841 1.0854 Frc consts -- 18.4277 4.5120 4.5218 IR Inten -- 2.9065 0.0004 325.0594 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.21 0.09 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.39 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.39 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.21 0.09 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.03 0.03 -0.02 -0.38 0.07 0.32 -0.38 0.07 0.32 8 1 0.00 0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.05 -0.01 0.06 0.00 0.00 0.06 0.00 0.00 11 6 0.00 0.05 -0.01 -0.06 0.00 0.00 0.06 0.00 0.00 12 1 0.00 -0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.03 -0.03 -0.02 0.38 -0.07 0.32 -0.38 0.07 -0.32 15 16 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 -0.03 -0.02 0.38 0.07 -0.32 -0.38 -0.07 0.32 19 1 0.03 0.03 -0.02 -0.38 -0.07 -0.32 -0.38 -0.07 -0.32 46 47 48 A" A' A" Frequencies -- 2740.0806 2745.4391 2747.2006 Red. masses -- 1.0499 1.0531 1.0691 Frc consts -- 4.6441 4.6769 4.7538 IR Inten -- 257.3680 24.6340 4.0825 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 2 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 7 1 0.39 -0.06 -0.29 -0.38 0.06 0.29 0.06 -0.01 -0.05 8 1 0.00 0.06 -0.03 0.00 0.02 -0.01 0.00 -0.55 0.32 9 1 0.00 0.00 0.13 0.00 0.00 -0.18 0.00 0.00 -0.28 10 6 0.00 0.01 0.04 0.00 -0.01 -0.04 0.00 0.00 0.01 11 6 0.00 -0.01 0.04 0.00 -0.01 0.04 0.00 0.00 0.01 12 1 0.00 0.00 0.13 0.00 0.00 0.18 0.00 0.00 -0.28 13 1 0.00 -0.06 -0.03 0.00 0.02 0.01 0.00 0.55 0.32 14 1 -0.39 0.06 -0.29 -0.38 0.06 -0.29 -0.06 0.01 -0.05 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.39 0.06 -0.29 0.38 0.06 -0.29 0.06 0.01 -0.05 19 1 -0.39 -0.06 -0.29 0.38 0.06 0.29 -0.06 -0.01 -0.05 49 50 51 A' A" A' Frequencies -- 2753.8326 2758.3001 2767.5532 Red. masses -- 1.0700 1.0722 1.0783 Frc consts -- 4.7810 4.8064 4.8661 IR Inten -- 88.8893 329.5429 80.8509 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.01 0.00 0.02 -0.01 0.00 0.03 -0.02 2 6 0.00 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 6 6 0.00 -0.04 -0.01 0.00 -0.02 -0.01 0.00 0.03 0.02 7 1 -0.06 0.01 0.05 -0.05 0.01 0.04 -0.08 0.01 0.06 8 1 0.00 0.45 -0.26 0.00 -0.25 0.15 0.00 -0.41 0.24 9 1 0.00 0.00 0.46 0.00 0.00 0.64 0.00 0.00 0.50 10 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 11 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 12 1 0.00 0.00 -0.46 0.00 0.00 0.64 0.00 0.00 -0.50 13 1 0.00 0.45 0.26 0.00 0.25 0.15 0.00 -0.41 -0.24 14 1 -0.06 0.01 -0.05 0.05 -0.01 0.04 -0.08 0.01 -0.06 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.06 0.01 -0.05 -0.05 -0.01 0.04 0.08 0.01 -0.06 19 1 0.06 0.01 0.05 0.05 0.01 0.04 0.08 0.01 0.06 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 714.036782670.392013007.97335 X -0.00001 0.00000 1.00000 Y 1.00000 0.00000 0.00001 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12130 0.03243 0.02879 Rotational constants (GHZ): 2.52752 0.67583 0.59999 Zero-point vibrational energy 357595.8 (Joules/Mol) 85.46745 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.21 183.94 331.52 378.98 429.81 (Kelvin) 430.60 467.50 581.25 647.48 654.59 713.45 770.01 844.48 917.87 1146.05 1148.01 1186.41 1223.04 1258.39 1273.41 1295.17 1313.93 1376.16 1415.22 1479.70 1490.66 1514.17 1548.54 1635.78 1649.48 1705.98 1732.61 1739.64 1754.21 1773.20 1793.37 1807.24 1854.04 1977.36 2155.81 2185.82 2362.54 2388.38 3824.08 3825.95 3942.36 3950.07 3952.60 3962.15 3968.57 3981.89 Zero-point correction= 0.136201 (Hartree/Particle) Thermal correction to Energy= 0.145233 Thermal correction to Enthalpy= 0.146178 Thermal correction to Gibbs Free Energy= 0.101643 Sum of electronic and zero-point Energies= 0.034556 Sum of electronic and thermal Energies= 0.043588 Sum of electronic and thermal Enthalpies= 0.044532 Sum of electronic and thermal Free Energies= -0.000002 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.135 35.996 93.730 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.129 Vibrational 89.358 30.035 22.336 Vibration 1 0.596 1.977 4.756 Vibration 2 0.611 1.925 2.978 Vibration 3 0.652 1.795 1.876 Vibration 4 0.670 1.740 1.639 Vibration 5 0.692 1.676 1.424 Vibration 6 0.692 1.675 1.421 Vibration 7 0.709 1.626 1.285 Vibration 8 0.769 1.462 0.948 Vibration 9 0.809 1.361 0.796 Vibration 10 0.813 1.350 0.781 Vibration 11 0.851 1.259 0.669 Vibration 12 0.890 1.172 0.576 Vibration 13 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.176796D-46 -46.752528 -107.651674 Total V=0 0.786099D+16 15.895477 36.600689 Vib (Bot) 0.240894D-60 -60.618173 -139.578502 Vib (Bot) 1 0.400704D+01 0.602824 1.388052 Vib (Bot) 2 0.159552D+01 0.202903 0.467201 Vib (Bot) 3 0.854623D+00 -0.068225 -0.157094 Vib (Bot) 4 0.736146D+00 -0.133036 -0.306326 Vib (Bot) 5 0.637059D+00 -0.195820 -0.450893 Vib (Bot) 6 0.635691D+00 -0.196754 -0.453043 Vib (Bot) 7 0.576821D+00 -0.238959 -0.550223 Vib (Bot) 8 0.439897D+00 -0.356649 -0.821214 Vib (Bot) 9 0.381060D+00 -0.419006 -0.964798 Vib (Bot) 10 0.375402D+00 -0.425503 -0.979757 Vib (Bot) 11 0.332656D+00 -0.478005 -1.100647 Vib (Bot) 12 0.297383D+00 -0.526684 -1.212735 Vib (Bot) 13 0.257810D+00 -0.588700 -1.355532 Vib (V=0) 0.107110D+03 2.029832 4.673860 Vib (V=0) 1 0.453811D+01 0.656875 1.512511 Vib (V=0) 2 0.217203D+01 0.336866 0.775663 Vib (V=0) 3 0.149014D+01 0.173228 0.398871 Vib (V=0) 4 0.138989D+01 0.142982 0.329228 Vib (V=0) 5 0.130984D+01 0.117219 0.269907 Vib (V=0) 6 0.130877D+01 0.116862 0.269085 Vib (V=0) 7 0.126336D+01 0.101528 0.233777 Vib (V=0) 8 0.116597D+01 0.066686 0.153549 Vib (V=0) 9 0.112865D+01 0.052561 0.121027 Vib (V=0) 10 0.112524D+01 0.051246 0.117998 Vib (V=0) 11 0.110055D+01 0.041610 0.095810 Vib (V=0) 12 0.108175D+01 0.034128 0.078583 Vib (V=0) 13 0.106255D+01 0.026351 0.060675 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.857297D+06 5.933131 13.661539 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003455 -0.000004584 -0.000005006 2 6 0.000004719 -0.000000173 0.000000152 3 6 -0.000001269 -0.000000161 -0.000001911 4 6 -0.000001269 0.000000161 -0.000001911 5 6 0.000004719 0.000000174 0.000000152 6 6 -0.000003455 0.000004584 -0.000005007 7 1 -0.000008124 -0.000006201 0.000009705 8 1 -0.000000254 0.000000504 0.000003354 9 1 -0.000000351 0.000000338 -0.000000812 10 6 -0.000000621 0.000001494 -0.000010058 11 6 -0.000000621 -0.000001495 -0.000010058 12 1 -0.000000351 -0.000000338 -0.000000812 13 1 -0.000000254 -0.000000504 0.000003354 14 1 -0.000008124 0.000006202 0.000009704 15 16 -0.000007331 -0.000000005 -0.000146431 16 8 -0.000031504 0.000000002 0.000070557 17 8 0.000039762 0.000000003 0.000070985 18 1 0.000008893 -0.000005529 0.000007023 19 1 0.000008893 0.000005529 0.000007022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146431 RMS 0.000024852 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000080941 RMS 0.000011074 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00103 0.00530 0.01154 0.01230 0.01311 Eigenvalues --- 0.01596 0.02133 0.02618 0.02738 0.02784 Eigenvalues --- 0.03020 0.03131 0.03166 0.03192 0.05143 Eigenvalues --- 0.05982 0.06200 0.06598 0.07698 0.07738 Eigenvalues --- 0.08942 0.09144 0.10737 0.10892 0.10960 Eigenvalues --- 0.10968 0.14917 0.15377 0.15467 0.16230 Eigenvalues --- 0.16736 0.21592 0.22425 0.24284 0.25033 Eigenvalues --- 0.25134 0.26293 0.26405 0.27466 0.28071 Eigenvalues --- 0.28309 0.28531 0.36961 0.39097 0.46345 Eigenvalues --- 0.46736 0.51631 0.52343 0.53748 0.54470 Eigenvalues --- 0.68759 Angle between quadratic step and forces= 64.30 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007840 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.88D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65005 0.00000 0.00000 -0.00001 -0.00001 2.65004 R2 2.63765 0.00000 0.00000 0.00001 0.00001 2.63767 R3 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R4 2.63279 0.00000 0.00000 0.00001 0.00001 2.63280 R5 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R6 2.68188 0.00000 0.00000 0.00000 0.00000 2.68187 R7 2.81674 0.00000 0.00000 0.00000 0.00000 2.81674 R8 2.63279 0.00000 0.00000 0.00001 0.00001 2.63280 R9 2.81674 0.00000 0.00000 0.00000 0.00000 2.81674 R10 2.65005 0.00000 0.00000 -0.00001 -0.00001 2.65004 R11 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R12 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R13 2.09741 0.00001 0.00000 0.00006 0.00006 2.09747 R14 3.36279 0.00000 0.00000 -0.00001 -0.00001 3.36278 R15 2.09752 -0.00001 0.00000 -0.00005 -0.00005 2.09747 R16 2.09741 0.00001 0.00000 0.00006 0.00006 2.09747 R17 3.36279 0.00000 0.00000 -0.00001 -0.00001 3.36278 R18 2.09752 -0.00001 0.00000 -0.00005 -0.00005 2.09747 R19 2.73319 0.00008 0.00000 0.00018 0.00018 2.73338 R20 2.73357 -0.00008 0.00000 -0.00019 -0.00019 2.73338 A1 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A2 2.08633 0.00000 0.00000 0.00001 0.00001 2.08634 A3 2.09429 0.00000 0.00000 -0.00001 -0.00001 2.09428 A4 2.08393 0.00000 0.00000 0.00000 0.00000 2.08393 A5 2.09767 0.00000 0.00000 0.00001 0.00001 2.09768 A6 2.10159 0.00000 0.00000 -0.00001 -0.00001 2.10158 A7 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A8 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A9 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A10 2.09669 0.00000 0.00000 0.00000 0.00000 2.09669 A11 2.01453 0.00000 0.00000 0.00000 0.00000 2.01453 A12 2.17197 0.00000 0.00000 0.00000 0.00000 2.17197 A13 2.08393 0.00000 0.00000 0.00000 0.00000 2.08393 A14 2.10159 0.00000 0.00000 -0.00001 -0.00001 2.10158 A15 2.09767 0.00000 0.00000 0.00001 0.00001 2.09768 A16 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A17 2.09429 0.00000 0.00000 -0.00001 -0.00001 2.09428 A18 2.08633 0.00000 0.00000 0.00001 0.00001 2.08634 A19 1.94725 0.00000 0.00000 0.00007 0.00007 1.94732 A20 1.83707 0.00000 0.00000 0.00000 0.00000 1.83707 A21 1.94738 0.00000 0.00000 -0.00007 -0.00007 1.94732 A22 1.95951 0.00000 0.00000 -0.00011 -0.00011 1.95940 A23 1.81674 0.00000 0.00000 0.00000 0.00000 1.81673 A24 1.95928 0.00000 0.00000 0.00011 0.00011 1.95940 A25 1.94725 0.00000 0.00000 0.00007 0.00007 1.94732 A26 1.83707 0.00000 0.00000 0.00000 0.00000 1.83707 A27 1.94738 0.00000 0.00000 -0.00007 -0.00007 1.94732 A28 1.95951 0.00000 0.00000 -0.00011 -0.00011 1.95940 A29 1.81674 0.00000 0.00000 0.00000 0.00000 1.81673 A30 1.95928 0.00000 0.00000 0.00011 0.00011 1.95940 A31 1.72158 0.00000 0.00000 0.00000 0.00000 1.72158 A32 1.90876 0.00000 0.00000 -0.00009 -0.00009 1.90867 A33 1.90856 0.00000 0.00000 0.00011 0.00011 1.90867 A34 1.90876 0.00000 0.00000 -0.00009 -0.00009 1.90867 A35 1.90856 0.00000 0.00000 0.00011 0.00011 1.90867 A36 2.07465 0.00000 0.00000 -0.00003 -0.00003 2.07463 D1 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D2 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D3 -3.14149 0.00000 0.00000 -0.00010 -0.00010 -3.14159 D4 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14151 0.00000 0.00000 -0.00008 -0.00008 -3.14159 D7 3.14151 0.00000 0.00000 0.00008 0.00008 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D10 -3.14155 0.00000 0.00000 -0.00004 -0.00004 3.14159 D11 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D12 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14154 0.00000 0.00000 -0.00006 -0.00006 3.14159 D15 3.14154 0.00000 0.00000 0.00006 0.00006 -3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 1.01187 0.00000 0.00000 0.00013 0.00013 1.01201 D18 3.14156 0.00000 0.00000 0.00003 0.00003 -3.14159 D19 -1.01214 0.00000 0.00000 0.00013 0.00013 -1.01201 D20 -2.12966 0.00000 0.00000 0.00007 0.00007 -2.12959 D21 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D22 2.12951 0.00000 0.00000 0.00007 0.00007 2.12959 D23 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D24 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D25 3.14155 0.00000 0.00000 0.00004 0.00004 -3.14159 D26 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D27 2.12966 0.00000 0.00000 -0.00007 -0.00007 2.12959 D28 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D29 -2.12951 0.00000 0.00000 -0.00007 -0.00007 -2.12959 D30 -1.01187 0.00000 0.00000 -0.00013 -0.00013 -1.01201 D31 -3.14156 0.00000 0.00000 -0.00003 -0.00003 3.14159 D32 1.01214 0.00000 0.00000 -0.00013 -0.00013 1.01201 D33 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D34 3.14149 0.00000 0.00000 0.00010 0.00010 3.14159 D35 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 D36 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D37 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D38 -1.99206 0.00000 0.00000 0.00016 0.00016 -1.99189 D39 1.99171 0.00000 0.00000 0.00019 0.00019 1.99189 D40 2.12169 0.00000 0.00000 0.00005 0.00005 2.12175 D41 0.12967 0.00000 0.00000 0.00018 0.00018 0.12985 D42 -2.16975 0.00000 0.00000 0.00021 0.00021 -2.16954 D43 -2.12180 0.00000 0.00000 0.00005 0.00005 -2.12175 D44 2.16936 0.00000 0.00000 0.00018 0.00018 2.16954 D45 -0.13006 0.00000 0.00000 0.00020 0.00020 -0.12985 D46 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D47 1.99206 0.00000 0.00000 -0.00016 -0.00016 1.99189 D48 -1.99171 0.00000 0.00000 -0.00019 -0.00019 -1.99189 D49 -2.12169 0.00000 0.00000 -0.00005 -0.00005 -2.12175 D50 -0.12967 0.00000 0.00000 -0.00018 -0.00018 -0.12985 D51 2.16975 0.00000 0.00000 -0.00021 -0.00021 2.16954 D52 2.12180 0.00000 0.00000 -0.00005 -0.00005 2.12175 D53 -2.16936 0.00000 0.00000 -0.00018 -0.00018 -2.16954 D54 0.13006 0.00000 0.00000 -0.00020 -0.00020 0.12985 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000304 0.001800 YES RMS Displacement 0.000078 0.001200 YES Predicted change in Energy=-2.243193D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4023 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3958 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0894 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4192 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4906 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4906 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4023 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0884 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0894 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1099 -DE/DX = 0.0 ! ! R14 R(10,15) 1.7795 -DE/DX = 0.0 ! ! R15 R(10,19) 1.11 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1099 -DE/DX = 0.0 ! ! R17 R(11,15) 1.7795 -DE/DX = 0.0 ! ! R18 R(11,18) 1.11 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4463 -DE/DX = 0.0001 ! ! R20 R(15,17) 1.4465 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 120.4682 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.5381 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.9938 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.4004 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.1874 -DE/DX = 0.0 ! ! A6 A(3,2,9) 120.4122 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1315 -DE/DX = 0.0 ! ! A8 A(2,3,10) 124.4447 -DE/DX = 0.0 ! ! A9 A(4,3,10) 115.4238 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.1315 -DE/DX = 0.0 ! ! A11 A(3,4,11) 115.4238 -DE/DX = 0.0 ! ! A12 A(5,4,11) 124.4447 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.4004 -DE/DX = 0.0 ! ! A14 A(4,5,12) 120.4122 -DE/DX = 0.0 ! ! A15 A(6,5,12) 120.1874 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.4682 -DE/DX = 0.0 ! ! A17 A(1,6,13) 119.9938 -DE/DX = 0.0 ! ! A18 A(5,6,13) 119.5381 -DE/DX = 0.0 ! ! A19 A(3,10,7) 111.5692 -DE/DX = 0.0 ! ! A20 A(3,10,15) 105.2566 -DE/DX = 0.0 ! ! A21 A(3,10,19) 111.5769 -DE/DX = 0.0 ! ! A22 A(7,10,15) 112.2717 -DE/DX = 0.0 ! ! A23 A(7,10,19) 104.0913 -DE/DX = 0.0 ! ! A24 A(15,10,19) 112.2587 -DE/DX = 0.0 ! ! A25 A(4,11,14) 111.5692 -DE/DX = 0.0 ! ! A26 A(4,11,15) 105.2566 -DE/DX = 0.0 ! ! A27 A(4,11,18) 111.5769 -DE/DX = 0.0 ! ! A28 A(14,11,15) 112.2717 -DE/DX = 0.0 ! ! A29 A(14,11,18) 104.0913 -DE/DX = 0.0 ! ! A30 A(15,11,18) 112.2587 -DE/DX = 0.0 ! ! A31 A(10,15,11) 98.6392 -DE/DX = 0.0 ! ! A32 A(10,15,16) 109.364 -DE/DX = 0.0 ! ! A33 A(10,15,17) 109.3527 -DE/DX = 0.0 ! ! A34 A(11,15,16) 109.364 -DE/DX = 0.0 ! ! A35 A(11,15,17) 109.3527 -DE/DX = 0.0 ! ! A36 A(16,15,17) 118.869 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0012 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9987 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.9944 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0058 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.9955 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.9955 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0012 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 180.0023 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.9987 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 0.0022 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 180.0032 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -180.0032 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.0 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 57.976 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -180.0019 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -57.9912 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -122.0206 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 0.0014 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 122.0121 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0012 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 180.0013 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -180.0023 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -0.0022 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) 122.0206 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) -0.0014 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) -122.0121 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) -57.976 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) 180.0019 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) 57.9912 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.0012 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.9944 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -180.0013 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.0058 -DE/DX = 0.0 ! ! D37 D(3,10,15,11) -0.002 -DE/DX = 0.0 ! ! D38 D(3,10,15,16) -114.1365 -DE/DX = 0.0 ! ! D39 D(3,10,15,17) 114.1164 -DE/DX = 0.0 ! ! D40 D(7,10,15,11) 121.5641 -DE/DX = 0.0 ! ! D41 D(7,10,15,16) 7.4295 -DE/DX = 0.0 ! ! D42 D(7,10,15,17) -124.3176 -DE/DX = 0.0 ! ! D43 D(19,10,15,11) -121.5701 -DE/DX = 0.0 ! ! D44 D(19,10,15,16) 124.2954 -DE/DX = 0.0 ! ! D45 D(19,10,15,17) -7.4517 -DE/DX = 0.0 ! ! D46 D(4,11,15,10) 0.002 -DE/DX = 0.0 ! ! D47 D(4,11,15,16) 114.1365 -DE/DX = 0.0 ! ! D48 D(4,11,15,17) -114.1164 -DE/DX = 0.0 ! ! D49 D(14,11,15,10) -121.5641 -DE/DX = 0.0 ! ! D50 D(14,11,15,16) -7.4295 -DE/DX = 0.0 ! ! D51 D(14,11,15,17) 124.3176 -DE/DX = 0.0 ! ! D52 D(18,11,15,10) 121.5701 -DE/DX = 0.0 ! ! D53 D(18,11,15,16) -124.2954 -DE/DX = 0.0 ! ! D54 D(18,11,15,17) 7.4517 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-275|Freq|RPM6|ZDO|C8H8O2S1|MPG15|20-Feb-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||ch elo_irc_prod_opt||0,1|C,-2.2926688654,0.2321850456,-0.0300173968|C,-3. 4975719299,-0.4788939958,0.0656503537|C,-4.6987565257,0.2204737447,0.1 609501944|C,-4.6987664638,1.6396615491,0.1609030952|C,-3.4975916629,2. 3390397854,0.0655568336|C,-2.2926786397,1.6279712707,-0.0300637194|H,- 6.1045837821,-1.088872187,1.1505349159|H,-1.3521047132,-0.3124181442,- 0.1047335191|H,-3.4922454858,-1.5673086749,0.0652859182|C,-6.040731296 3,-0.4194430112,0.2675434406|C,-6.0407501965,2.2795665838,0.2674538673 |H,-3.4922804625,3.4274545124,0.0651201547|H,-1.3521221149,2.172582673 ,-0.10481599|H,-6.1046120583,2.9490534723,1.1504009074|S,-7.1970586564 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File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 14:37:50 2018.