Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6204. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 22-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\endo product min pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=f ull ---------------------------------------------------------------------- 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; -------------------- endo product min pm6 -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.83744 -0.48453 1.16748 C -3.48367 -0.51714 0.94203 C -2.79668 0.64786 0.50278 C -3.52944 1.84594 0.30067 C -4.93053 1.85139 0.54194 C -5.56839 0.71132 0.96553 H -1.20556 -0.11455 -0.47061 H -5.37115 -1.38438 1.50721 H -2.90753 -1.4418 1.09625 C -1.3953 0.64253 0.26131 C -2.84162 3.01056 -0.1385 H -5.4896 2.78538 0.38205 H -6.65223 0.71202 1.15312 H -3.02012 3.77389 0.58977 S -0.75696 1.7818 -0.16242 O -1.48784 2.97795 -0.36424 H -3.30459 3.32313 -1.05111 H -0.92109 0.33638 1.17032 O -1.63802 1.18005 -1.28676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3728 estimate D2E/DX2 ! ! R2 R(1,6) 1.416 estimate D2E/DX2 ! ! R3 R(1,8) 1.1 estimate D2E/DX2 ! ! R4 R(2,3) 1.422 estimate D2E/DX2 ! ! R5 R(2,9) 1.1003 estimate D2E/DX2 ! ! R6 R(3,4) 1.4189 estimate D2E/DX2 ! ! R7 R(3,10) 1.422 estimate D2E/DX2 ! ! R8 R(4,5) 1.4217 estimate D2E/DX2 ! ! R9 R(4,11) 1.4221 estimate D2E/DX2 ! ! R10 R(5,6) 1.3733 estimate D2E/DX2 ! ! R11 R(5,12) 1.1002 estimate D2E/DX2 ! ! R12 R(6,13) 1.1 estimate D2E/DX2 ! ! R13 R(7,10) 1.07 estimate D2E/DX2 ! ! R14 R(10,15) 1.3729 estimate D2E/DX2 ! ! R15 R(10,18) 1.07 estimate D2E/DX2 ! ! R16 R(11,14) 1.07 estimate D2E/DX2 ! ! R17 R(11,16) 1.3729 estimate D2E/DX2 ! ! R18 R(11,17) 1.07 estimate D2E/DX2 ! ! R19 R(15,16) 1.4162 estimate D2E/DX2 ! ! R20 R(15,19) 1.55 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.3763 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.6477 estimate D2E/DX2 ! ! A3 A(6,1,8) 118.976 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.5099 estimate D2E/DX2 ! ! A5 A(1,2,9) 120.8832 estimate D2E/DX2 ! ! A6 A(3,2,9) 118.6069 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.0959 estimate D2E/DX2 ! ! A8 A(2,3,10) 121.7004 estimate D2E/DX2 ! ! A9 A(4,3,10) 119.2037 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.2103 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.0596 estimate D2E/DX2 ! ! A12 A(5,4,11) 121.73 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4559 estimate D2E/DX2 ! ! A14 A(4,5,12) 118.6441 estimate D2E/DX2 ! ! A15 A(6,5,12) 120.8999 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.3516 estimate D2E/DX2 ! ! A17 A(1,6,13) 119.0027 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.6457 estimate D2E/DX2 ! ! A19 A(3,10,7) 107.0714 estimate D2E/DX2 ! ! A20 A(3,10,15) 120.4968 estimate D2E/DX2 ! ! A21 A(3,10,18) 107.0714 estimate D2E/DX2 ! ! A22 A(7,10,15) 107.0714 estimate D2E/DX2 ! ! A23 A(7,10,18) 107.4624 estimate D2E/DX2 ! ! A24 A(15,10,18) 107.0714 estimate D2E/DX2 ! ! A25 A(4,11,14) 107.0591 estimate D2E/DX2 ! ! A26 A(4,11,16) 120.5491 estimate D2E/DX2 ! ! A27 A(4,11,17) 107.0591 estimate D2E/DX2 ! ! A28 A(14,11,16) 107.0591 estimate D2E/DX2 ! ! A29 A(14,11,17) 107.454 estimate D2E/DX2 ! ! A30 A(16,11,17) 107.0591 estimate D2E/DX2 ! ! A31 A(10,15,16) 120.3239 estimate D2E/DX2 ! ! A32 A(10,15,19) 68.7423 estimate D2E/DX2 ! ! A33 A(16,15,19) 86.0538 estimate D2E/DX2 ! ! A34 A(11,16,15) 120.3669 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.011 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.9971 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.9952 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.009 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0029 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.9936 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.991 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.0003 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0171 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -179.9875 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.9964 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -0.0011 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0096 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 179.9947 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 179.995 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -0.0008 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 57.5026 estimate D2E/DX2 ! ! D18 D(2,3,10,15) -179.9995 estimate D2E/DX2 ! ! D19 D(2,3,10,18) -57.5017 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -122.502 estimate D2E/DX2 ! ! D21 D(4,3,10,15) -0.0042 estimate D2E/DX2 ! ! D22 D(4,3,10,18) 122.4937 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.004 estimate D2E/DX2 ! ! D24 D(3,4,5,12) -179.9878 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 179.9916 estimate D2E/DX2 ! ! D26 D(11,4,5,12) 0.0078 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -122.5072 estimate D2E/DX2 ! ! D28 D(3,4,11,16) 0.0014 estimate D2E/DX2 ! ! D29 D(3,4,11,17) 122.5101 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 57.4972 estimate D2E/DX2 ! ! D31 D(5,4,11,16) -179.9942 estimate D2E/DX2 ! ! D32 D(5,4,11,17) -57.4856 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.0104 estimate D2E/DX2 ! ! D34 D(4,5,6,13) -179.999 estimate D2E/DX2 ! ! D35 D(12,5,6,1) 179.9938 estimate D2E/DX2 ! ! D36 D(12,5,6,13) -0.0156 estimate D2E/DX2 ! ! D37 D(3,10,15,16) 0.0084 estimate D2E/DX2 ! ! D38 D(3,10,15,19) -71.7455 estimate D2E/DX2 ! ! D39 D(7,10,15,16) 122.5063 estimate D2E/DX2 ! ! D40 D(7,10,15,19) 50.7524 estimate D2E/DX2 ! ! D41 D(18,10,15,16) -122.4894 estimate D2E/DX2 ! ! D42 D(18,10,15,19) 165.7567 estimate D2E/DX2 ! ! D43 D(4,11,16,15) 0.0027 estimate D2E/DX2 ! ! D44 D(14,11,16,15) 122.5114 estimate D2E/DX2 ! ! D45 D(17,11,16,15) -122.5059 estimate D2E/DX2 ! ! D46 D(10,15,16,11) -0.0078 estimate D2E/DX2 ! ! D47 D(19,15,16,11) 62.5162 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.837440 -0.484532 1.167484 2 6 0 -3.483671 -0.517136 0.942033 3 6 0 -2.796677 0.647861 0.502784 4 6 0 -3.529444 1.845937 0.300671 5 6 0 -4.930532 1.851393 0.541941 6 6 0 -5.568392 0.711317 0.965526 7 1 0 -1.205556 -0.114554 -0.470611 8 1 0 -5.371149 -1.384383 1.507211 9 1 0 -2.907528 -1.441802 1.096248 10 6 0 -1.395305 0.642533 0.261314 11 6 0 -2.841623 3.010563 -0.138499 12 1 0 -5.489599 2.785383 0.382053 13 1 0 -6.652230 0.712017 1.153115 14 1 0 -3.020117 3.773888 0.589770 15 16 0 -0.756961 1.781801 -0.162421 16 8 0 -1.487841 2.977953 -0.364238 17 1 0 -3.304586 3.323132 -1.051114 18 1 0 -0.921094 0.336381 1.170322 19 8 0 -1.638018 1.180048 -1.286756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372801 0.000000 3 C 2.426696 1.422011 0.000000 4 C 2.809503 2.448990 1.418868 0.000000 5 C 2.420024 2.804177 2.450175 1.421719 0.000000 6 C 1.416027 2.419857 2.810793 2.426253 1.373340 7 H 4.001352 2.710616 2.015053 3.136695 4.331934 8 H 1.099995 2.152700 3.430275 3.909294 3.405310 9 H 2.155458 1.100332 2.175127 3.439325 3.904476 10 C 3.733593 2.483844 1.422034 2.450364 3.746722 11 C 4.231379 3.744921 2.448597 1.422083 2.483991 12 H 3.425575 3.904351 3.440263 2.175176 1.100209 13 H 2.173799 3.405164 3.910542 3.429902 2.153127 14 H 4.665893 4.330341 3.135210 2.014941 2.710712 15 S 4.853373 3.733614 2.426677 2.811625 4.233162 16 O 5.055174 4.231468 2.809645 2.427284 3.733954 17 H 4.665847 4.330400 3.135227 2.014941 2.710634 18 H 4.001459 2.710610 2.015053 3.136646 4.331941 19 O 4.362387 3.354753 2.197309 2.557504 3.825635 6 7 8 9 10 6 C 0.000000 7 H 4.666785 0.000000 8 H 2.173542 4.782928 0.000000 9 H 3.425376 2.667085 2.498322 0.000000 10 C 4.232647 1.070000 4.633355 2.707100 0.000000 11 C 3.733721 3.543073 5.331267 4.620877 2.803436 12 H 2.156015 5.243062 4.320528 5.004624 4.622730 13 H 1.099953 5.743341 2.482226 4.320297 5.332486 14 H 4.001780 4.420070 5.742543 5.241433 3.543061 15 S 5.056488 1.972912 5.839788 4.074409 1.372941 16 O 4.853535 3.107185 6.132892 4.866494 2.419517 17 H 4.001653 4.069471 5.742508 5.241509 3.543083 18 H 4.666893 1.725376 4.783044 2.667085 1.070000 19 O 4.554154 1.590317 5.321543 3.763570 1.656609 11 12 13 14 15 11 C 0.000000 12 H 2.708036 0.000000 13 H 4.633822 2.499019 0.000000 14 H 1.070000 2.668076 4.783791 0.000000 15 S 2.419968 4.868418 6.134271 3.107422 0.000000 16 O 1.372861 4.075304 5.840183 1.972691 1.416225 17 H 1.070000 2.667850 4.783646 1.725283 3.107390 18 H 3.542978 5.243112 5.743459 4.069323 1.972912 19 O 2.473448 4.494074 5.595923 3.487055 1.550000 16 17 18 19 16 O 0.000000 17 H 1.972691 0.000000 18 H 3.107085 4.420011 0.000000 19 O 2.026340 2.725030 2.694993 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.798273 -0.859478 -0.015861 2 6 0 1.554603 -1.433460 -0.107575 3 6 0 0.385880 -0.623787 -0.132754 4 6 0 0.522079 0.786762 -0.062135 5 6 0 1.822139 1.354428 0.032121 6 6 0 2.933753 0.548284 0.054731 7 1 0 -1.026712 -1.858840 0.601867 8 1 0 3.703830 -1.483631 0.003874 9 1 0 1.439652 -2.526374 -0.162849 10 6 0 -0.914539 -1.191434 -0.226919 11 6 0 -0.647207 1.595742 -0.087491 12 1 0 1.916927 2.449193 0.086558 13 1 0 3.941037 0.984136 0.127598 14 1 0 -0.548334 2.264440 -0.916929 15 16 0 -2.026324 -0.386201 -0.249305 16 8 0 -1.890975 1.021784 -0.178936 17 1 0 -0.639178 2.187080 0.804223 18 1 0 -0.935912 -1.781323 -1.119374 19 8 0 -1.379026 -0.411508 1.158838 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4814881 0.8851098 0.7038324 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.287969498148 -1.624178164429 -0.029972646099 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.937773239625 -2.708846770346 -0.203287795526 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 0.729207904073 -1.178787179211 -0.250869530951 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 0.986586162371 1.486764006987 -0.117418697153 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.443344603936 2.559497057273 0.060699299208 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.543989849589 1.036106805941 0.103425878880 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 -1.940203656449 -3.512697721202 1.137364207268 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 6.999224566378 -2.803656074716 0.007320235247 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 2.720548451690 -4.774155707271 -0.307740030522 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -1.728228787437 -2.251483784790 -0.428815280050 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 -1.223044232678 3.015514597735 -0.165333795479 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 3.622467727878 4.628303396771 0.163571711561 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 7.447480137327 1.859747283515 0.241124424349 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 -1.036200420311 4.279170576380 -1.732744121363 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 -3.829197856082 -0.729814423568 -0.471117752622 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 -3.573424419936 1.930891900493 -0.338139439898 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 H17 Shell 17 S 6 bf 52 - 52 -1.207871493387 4.132982263251 1.519762026028 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 H18 Shell 18 S 6 bf 53 - 53 -1.768616523720 -3.366211830509 -2.115309380459 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 O19 Shell 19 SP 6 bf 54 - 57 -2.605982144794 -0.777638253503 2.189885736506 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 360.5052573361 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.343874209336 A.U. after 23 cycles NFock= 22 Conv=0.80D-08 -V/T= 1.0098 ********************************************************************** 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 -- -1.36088 -1.16172 -1.09920 -1.02629 -0.96925 Alpha occ. eigenvalues -- -0.90618 -0.88604 -0.82853 -0.78711 -0.68998 Alpha occ. eigenvalues -- -0.67058 -0.64334 -0.62555 -0.59903 -0.57851 Alpha occ. eigenvalues -- -0.56107 -0.53935 -0.52444 -0.51178 -0.48787 Alpha occ. eigenvalues -- -0.45436 -0.45227 -0.42675 -0.41197 -0.36728 Alpha occ. eigenvalues -- -0.35520 -0.34362 -0.31453 -0.27720 Alpha virt. eigenvalues -- 0.00916 0.01607 0.01906 0.04957 0.08793 Alpha virt. eigenvalues -- 0.09928 0.11661 0.13735 0.15101 0.17142 Alpha virt. eigenvalues -- 0.17404 0.17798 0.18425 0.18526 0.19841 Alpha virt. eigenvalues -- 0.19894 0.20904 0.21373 0.21872 0.22457 Alpha virt. eigenvalues -- 0.22684 0.22943 0.23447 0.28776 0.29449 Alpha virt. eigenvalues -- 0.30629 0.31136 0.33947 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.36088 -1.16172 -1.09920 -1.02629 -0.96925 1 1 C 1S -0.00089 -0.02990 0.29098 -0.37127 -0.05006 2 1PX -0.00518 0.01938 -0.09898 0.06134 0.10027 3 1PY 0.00088 -0.00133 0.06538 -0.04942 0.13998 4 1PZ -0.00007 0.00087 -0.00381 0.00248 0.01316 5 2 C 1S 0.02578 -0.08284 0.29830 -0.26197 -0.35836 6 1PX -0.03232 0.04154 0.00580 -0.10415 0.09525 7 1PY 0.00958 -0.01447 0.12233 -0.06193 -0.00794 8 1PZ -0.00027 0.00079 0.00261 -0.00659 0.01197 9 3 C 1S 0.17622 -0.16213 0.33451 0.01929 -0.34797 10 1PX -0.11994 0.05906 0.10599 -0.13763 -0.02234 11 1PY 0.00620 0.06856 0.08254 0.08025 0.15137 12 1PZ 0.00036 0.00044 0.00001 -0.00419 0.03019 13 4 C 1S 0.10153 0.02523 0.43615 0.24046 0.12170 14 1PX -0.07029 -0.05497 0.04909 -0.17763 0.11263 15 1PY -0.03991 0.06669 -0.02142 0.11310 0.17578 16 1PZ -0.00376 -0.00262 -0.00617 -0.00885 0.02165 17 5 C 1S 0.00525 -0.00637 0.35773 -0.06853 0.39855 18 1PX -0.01308 -0.01201 -0.04822 -0.15060 0.03920 19 1PY -0.00633 0.01553 -0.11356 0.08712 -0.01682 20 1PZ -0.00071 -0.00034 -0.01042 -0.00431 0.00084 21 6 C 1S -0.00154 -0.02073 0.30064 -0.30785 0.29648 22 1PX -0.00303 0.00887 -0.11940 0.03706 -0.06948 23 1PY -0.00110 0.00675 -0.03504 0.08580 0.10503 24 1PZ -0.00020 0.00078 -0.00926 0.00679 0.00041 25 7 H 1S 0.15619 -0.17279 -0.00739 0.03223 -0.04264 26 8 H 1S -0.00142 -0.00703 0.08000 -0.13106 -0.02119 27 9 H 1S 0.01263 -0.03609 0.08176 -0.08360 -0.16402 28 10 C 1S 0.41135 -0.35906 0.00834 0.08914 -0.16104 29 1PX -0.09629 0.03103 0.13138 0.03422 -0.21700 30 1PY 0.14037 0.01438 0.01166 0.00841 0.05137 31 1PZ 0.04351 -0.03273 -0.01516 -0.00055 0.07924 32 11 C 1S 0.13502 0.25398 0.27904 0.44959 0.02322 33 1PX -0.05485 -0.16067 0.08808 0.08431 0.12940 34 1PY -0.09945 -0.07315 -0.03366 0.00761 0.03346 35 1PZ -0.00443 -0.01847 -0.00502 -0.00505 0.02482 36 12 H 1S 0.00116 0.00464 0.11266 0.00703 0.17402 37 13 H 1S -0.00142 -0.00465 0.08258 -0.10667 0.12330 38 14 H 1S 0.03572 0.09280 0.12383 0.20715 0.02146 39 15 S 1S 0.55513 -0.04352 -0.14967 -0.14197 0.14718 40 1PX 0.24996 -0.09233 0.01164 0.06692 -0.01118 41 1PY 0.05486 0.35703 -0.00620 -0.13467 -0.02184 42 1PZ 0.10280 -0.03458 -0.04184 -0.02006 0.13772 43 1D 0 -0.02577 -0.02326 0.00181 0.01373 0.02626 44 1D+1 0.01312 -0.00723 -0.00433 0.00007 0.01918 45 1D-1 0.00104 0.00464 0.00014 -0.00116 -0.00132 46 1D+2 -0.02250 -0.05872 0.01813 0.04502 0.00095 47 1D-2 -0.02144 0.04616 0.01267 0.00459 -0.00344 48 16 O 1S 0.34634 0.67358 -0.03245 -0.18230 -0.16078 49 1PX 0.09094 0.12574 0.10483 0.20488 -0.05783 50 1PY -0.18779 -0.05407 0.10120 0.21021 -0.08299 51 1PZ 0.00917 -0.01009 -0.00043 0.01618 0.03956 52 17 H 1S 0.03727 0.08687 0.11571 0.19564 0.03376 53 18 H 1S 0.12758 -0.14727 0.01156 0.03524 -0.12087 54 19 O 1S 0.24775 -0.12545 -0.08416 -0.01483 0.27040 55 1PX -0.02945 -0.01266 0.05177 0.05368 -0.09047 56 1PY -0.01631 0.09977 0.01145 -0.01549 0.00813 57 1PZ -0.22078 0.08005 0.04392 0.00765 -0.09020 6 7 8 9 10 O O O O O Eigenvalues -- -0.90618 -0.88604 -0.82853 -0.78711 -0.68998 1 1 C 1S 0.36520 -0.13899 -0.25158 -0.13526 0.16232 2 1PX -0.00652 -0.11547 0.01307 -0.20002 -0.00108 3 1PY -0.06604 -0.11151 0.13321 -0.21066 -0.05302 4 1PZ -0.00229 -0.00857 0.01111 -0.01974 0.00036 5 2 C 1S 0.18513 0.15555 -0.07507 0.33776 -0.18168 6 1PX 0.19440 -0.07869 -0.22699 -0.00620 0.21000 7 1PY -0.02545 0.04528 0.01697 -0.14021 0.12974 8 1PZ 0.01760 0.00486 0.00091 -0.00854 0.02799 9 3 C 1S -0.19469 0.21636 0.19280 -0.18106 -0.09830 10 1PX 0.04141 0.13936 -0.04871 0.15585 0.00279 11 1PY -0.06691 0.11875 -0.12285 -0.24457 0.22297 12 1PZ 0.04272 0.04558 0.03572 0.00394 0.03571 13 4 C 1S -0.18350 0.25091 -0.17519 -0.11015 0.19203 14 1PX -0.14026 0.03186 0.07713 0.19864 0.24593 15 1PY 0.08424 -0.11179 -0.13613 0.25786 -0.07927 16 1PZ 0.01639 0.01178 0.02323 0.02465 0.00954 17 5 C 1S -0.26161 -0.04530 0.13178 0.32069 0.08451 18 1PX 0.03354 -0.18731 0.19825 -0.06104 -0.26447 19 1PY 0.01528 -0.01257 -0.02257 0.14868 -0.10821 20 1PZ 0.00814 -0.00646 0.01500 0.00159 -0.01947 21 6 C 1S 0.02075 -0.31522 0.19452 -0.21555 -0.22464 22 1PX 0.08961 -0.05456 -0.02910 -0.16052 -0.17489 23 1PY -0.18148 0.00577 0.17045 0.19275 -0.17780 24 1PZ -0.00220 -0.00039 0.00744 0.00079 -0.01581 25 7 H 1S 0.03767 -0.09216 0.12394 0.09540 0.13851 26 8 H 1S 0.18148 -0.08068 -0.14850 -0.08707 0.09221 27 9 H 1S 0.08635 0.04689 -0.02990 0.23435 -0.17620 28 10 C 1S -0.10156 -0.29389 0.06066 0.04604 0.11051 29 1PX -0.08803 0.09887 0.23109 -0.12740 -0.17064 30 1PY -0.01347 0.12483 -0.07220 -0.18908 -0.13479 31 1PZ 0.15529 0.16320 0.17443 0.00053 0.06242 32 11 C 1S 0.26097 -0.13503 -0.09238 0.04588 -0.18291 33 1PX -0.09637 0.15237 -0.26995 -0.02803 -0.17278 34 1PY 0.07388 -0.07486 -0.00424 0.15820 -0.10721 35 1PZ 0.02262 0.04500 0.01996 0.00276 -0.02547 36 12 H 1S -0.10556 -0.03856 0.05700 0.22824 -0.04364 37 13 H 1S 0.01551 -0.16775 0.10957 -0.13730 -0.24679 38 14 H 1S 0.12544 -0.09497 -0.06670 0.08134 -0.12969 39 15 S 1S -0.07925 -0.01694 -0.31409 0.07093 -0.12964 40 1PX 0.02857 -0.06256 0.02240 -0.06497 0.02759 41 1PY -0.09967 0.16876 -0.01191 -0.06044 -0.17255 42 1PZ 0.20752 0.21791 0.16265 0.02003 -0.00613 43 1D 0 0.05280 0.03687 0.02969 0.00182 -0.00852 44 1D+1 0.03197 0.03312 0.02668 -0.00193 -0.00068 45 1D-1 -0.00531 -0.00182 -0.00848 -0.00284 -0.01264 46 1D+2 0.03601 -0.00282 0.02573 -0.02671 0.00044 47 1D-2 0.01275 0.02728 0.01310 -0.02048 -0.03029 48 16 O 1S -0.08406 -0.09001 0.21155 0.10710 0.23461 49 1PX 0.17647 -0.13793 0.10000 -0.07157 0.03489 50 1PY 0.21662 -0.18238 0.27968 0.06211 0.28496 51 1PZ 0.09343 0.07063 0.08021 0.00135 -0.01798 52 17 H 1S 0.14206 -0.05897 -0.03548 0.07536 -0.13515 53 18 H 1S -0.10185 -0.22976 -0.02032 0.08579 0.06501 54 19 O 1S 0.42063 0.40297 0.34084 0.01670 0.03019 55 1PX -0.05443 -0.05900 0.05597 -0.07609 0.04594 56 1PY -0.02261 0.06544 -0.05653 -0.06239 -0.13812 57 1PZ -0.08028 -0.07203 0.00370 0.01807 0.03884 11 12 13 14 15 O O O O O Eigenvalues -- -0.67058 -0.64334 -0.62555 -0.59903 -0.57851 1 1 C 1S -0.16073 0.08392 0.00898 -0.03765 0.14207 2 1PX -0.25568 0.06154 0.00008 -0.04477 0.01206 3 1PY 0.06516 -0.29499 0.00222 -0.01984 -0.02685 4 1PZ -0.01775 -0.01076 0.02060 0.04311 -0.00044 5 2 C 1S 0.12251 0.03385 -0.01215 0.05102 -0.12259 6 1PX -0.02260 0.20531 0.00354 0.00688 0.04574 7 1PY 0.12807 -0.21523 0.00974 -0.04114 0.24415 8 1PZ -0.01524 0.00059 0.03354 0.09650 0.01597 9 3 C 1S 0.00071 -0.04978 -0.00145 -0.00983 0.16492 10 1PX 0.24650 -0.24198 -0.00592 0.00449 -0.14133 11 1PY 0.12725 0.06078 -0.00300 0.02465 -0.08995 12 1PZ -0.03073 -0.01294 0.07476 0.21763 -0.01245 13 4 C 1S -0.09608 -0.02392 0.00583 0.01111 -0.24549 14 1PX 0.04746 -0.07877 0.00044 -0.06304 0.13973 15 1PY -0.21023 -0.00957 -0.00650 -0.02142 -0.05965 16 1PZ -0.03457 0.00116 0.19740 0.06249 0.01173 17 5 C 1S -0.03041 0.19466 0.00805 -0.02718 0.11303 18 1PX 0.15379 0.08811 -0.01679 0.05110 0.03335 19 1PY -0.15500 0.22948 -0.00964 -0.00607 0.15193 20 1PZ -0.00861 0.01584 0.07810 0.03511 0.00971 21 6 C 1S 0.02842 -0.09376 -0.00942 0.03368 -0.14136 22 1PX -0.15503 -0.00507 -0.01675 0.02847 -0.17698 23 1PY 0.09509 0.18297 -0.01430 0.05823 -0.09089 24 1PZ -0.00910 0.00870 0.03330 0.02898 -0.01228 25 7 H 1S -0.19848 -0.12068 0.00969 0.24756 -0.13457 26 8 H 1S -0.23239 0.18098 0.00385 -0.03532 0.08998 27 9 H 1S -0.02303 0.13418 -0.01296 0.04763 -0.23786 28 10 C 1S -0.15380 -0.00033 0.03807 -0.03001 0.01440 29 1PX -0.31094 0.11513 -0.01163 -0.10421 0.19825 30 1PY 0.21733 0.25672 -0.03450 0.04635 0.35893 31 1PZ -0.13743 -0.03262 0.01155 0.59440 0.03156 32 11 C 1S 0.02009 -0.12338 0.00488 0.01607 0.02388 33 1PX -0.26103 -0.09465 -0.05165 0.03950 -0.10516 34 1PY -0.03415 -0.29563 -0.03448 -0.02044 0.40179 35 1PZ -0.05087 -0.00953 0.53908 -0.07222 -0.00345 36 12 H 1S -0.10494 0.24172 -0.00056 -0.01394 0.17171 37 13 H 1S -0.05332 -0.00074 -0.01666 0.05079 -0.20828 38 14 H 1S 0.00294 -0.18459 -0.28830 0.03545 0.19196 39 15 S 1S 0.19839 -0.11943 0.00900 0.02588 0.07709 40 1PX 0.09981 0.20700 -0.02092 -0.01609 0.03773 41 1PY -0.18117 0.02357 -0.02704 -0.03384 0.06332 42 1PZ -0.05231 -0.04921 0.15978 0.01735 -0.01570 43 1D 0 0.02881 -0.00335 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1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.85637 37 13 H 1S 0.00000 0.85040 38 14 H 1S 0.00000 0.00000 0.87148 39 15 S 1S 0.00000 0.00000 0.00000 1.71606 40 1PX 0.00000 0.00000 0.00000 0.00000 1.01189 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.67791 42 1PZ 0.00000 0.79098 43 1D 0 0.00000 0.00000 0.09951 44 1D+1 0.00000 0.00000 0.00000 0.05969 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.05960 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.09104 47 1D-2 0.00000 0.06538 48 16 O 1S 0.00000 0.00000 1.74538 49 1PX 0.00000 0.00000 0.00000 1.43734 50 1PY 0.00000 0.00000 0.00000 0.00000 1.48317 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.82636 52 17 H 1S 0.00000 0.82846 53 18 H 1S 0.00000 0.00000 0.86624 54 19 O 1S 0.00000 0.00000 0.00000 1.92004 55 1PX 0.00000 0.00000 0.00000 0.00000 1.62024 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.87690 57 1PZ 0.00000 1.60370 Gross orbital populations: 1 1 1 C 1S 1.10344 2 1PX 1.02550 3 1PY 0.99589 4 1PZ 0.97021 5 2 C 1S 1.10802 6 1PX 0.98966 7 1PY 1.07517 8 1PZ 1.06919 9 3 C 1S 1.06617 10 1PX 0.87951 11 1PY 0.92804 12 1PZ 0.91074 13 4 C 1S 1.08934 14 1PX 0.97310 15 1PY 0.99491 16 1PZ 1.07018 17 5 C 1S 1.10216 18 1PX 0.96097 19 1PY 1.05810 20 1PZ 0.99469 21 6 C 1S 1.10283 22 1PX 1.05085 23 1PY 0.99271 24 1PZ 1.04147 25 7 H 1S 0.64783 26 8 H 1S 0.85828 27 9 H 1S 0.84567 28 10 C 1S 1.07231 29 1PX 1.18830 30 1PY 1.26287 31 1PZ 1.19298 32 11 C 1S 1.05119 33 1PX 0.81297 34 1PY 1.00802 35 1PZ 1.14860 36 12 H 1S 0.85637 37 13 H 1S 0.85040 38 14 H 1S 0.87148 39 15 S 1S 1.71606 40 1PX 1.01189 41 1PY 0.67791 42 1PZ 0.79098 43 1D 0 0.09951 44 1D+1 0.05969 45 1D-1 0.05960 46 1D+2 0.09104 47 1D-2 0.06538 48 16 O 1S 1.74538 49 1PX 1.43734 50 1PY 1.48317 51 1PZ 1.82636 52 17 H 1S 0.82846 53 18 H 1S 0.86624 54 19 O 1S 1.92004 55 1PX 1.62024 56 1PY 1.87690 57 1PZ 1.60370 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095047 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.242039 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.784460 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.127528 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.115912 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.187863 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.647825 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858282 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.845672 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.716460 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020782 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856367 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 0.850404 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.871481 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.572048 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.492250 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.828462 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866238 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 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 H 0.000000 18 H 0.000000 19 O 7.020880 Mulliken charges: 1 1 C -0.095047 2 C -0.242039 3 C 0.215540 4 C -0.127528 5 C -0.115912 6 C -0.187863 7 H 0.352175 8 H 0.141718 9 H 0.154328 10 C -0.716460 11 C -0.020782 12 H 0.143633 13 H 0.149596 14 H 0.128519 15 S 1.427952 16 O -0.492250 17 H 0.171538 18 H 0.133762 19 O -1.020880 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.046671 2 C -0.087711 3 C 0.215540 4 C -0.127528 5 C 0.027721 6 C -0.038266 10 C -0.230523 11 C 0.279275 15 S 1.427952 16 O -0.492250 19 O -1.020880 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1187 Y= -0.4208 Z= -5.0338 Tot= 5.0528 N-N= 3.605052573361D+02 E-N=-6.474688931037D+02 KE=-3.513412134255D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.360877 -1.166598 2 O -1.161717 -1.014448 3 O -1.099197 -1.102767 4 O -1.026294 -0.994500 5 O -0.969254 -0.949464 6 O -0.906182 -0.857964 7 O -0.886045 -0.840091 8 O -0.828531 -0.753374 9 O -0.787109 -0.782827 10 O -0.689981 -0.651467 11 O -0.670579 -0.591547 12 O -0.643343 -0.601496 13 O -0.625547 -0.545944 14 O -0.599026 -0.571540 15 O -0.578513 -0.574520 16 O -0.561065 -0.513846 17 O -0.539348 -0.465408 18 O -0.524438 -0.519923 19 O -0.511780 -0.456439 20 O -0.487871 -0.454818 21 O -0.454361 -0.447917 22 O -0.452266 -0.436829 23 O -0.426748 -0.412769 24 O -0.411969 -0.319535 25 O -0.367277 -0.291616 26 O -0.355204 -0.368479 27 O -0.343623 -0.356603 28 O -0.314535 -0.312135 29 O -0.277196 -0.212195 30 V 0.009164 -0.189384 31 V 0.016074 -0.245364 32 V 0.019062 -0.280941 33 V 0.049573 -0.155418 34 V 0.087932 -0.098047 35 V 0.099283 -0.243676 36 V 0.116606 -0.150585 37 V 0.137347 -0.191725 38 V 0.151015 -0.157730 39 V 0.171416 -0.217705 40 V 0.174042 -0.247798 41 V 0.177983 -0.204496 42 V 0.184252 -0.185637 43 V 0.185258 -0.218817 44 V 0.198414 -0.202386 45 V 0.198941 -0.246509 46 V 0.209036 -0.257247 47 V 0.213734 -0.258392 48 V 0.218723 -0.258182 49 V 0.224567 -0.249598 50 V 0.226841 -0.229908 51 V 0.229431 -0.232638 52 V 0.234472 -0.190945 53 V 0.287764 -0.110958 54 V 0.294495 -0.116648 55 V 0.306292 -0.097311 56 V 0.311365 -0.044468 57 V 0.339469 -0.072158 Total kinetic energy from orbitals=-3.513412134255D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018654967 0.001736735 0.002796677 2 6 0.018927211 -0.000118084 -0.001576051 3 6 -0.116197892 -0.010928760 0.029161534 4 6 -0.032255716 -0.075881343 0.030739133 5 6 0.013640931 0.015561021 -0.005605958 6 6 -0.008907093 -0.016031677 0.006515049 7 1 0.014002813 -0.092442833 -0.025022158 8 1 0.002597821 0.004314255 -0.001933798 9 1 -0.003972929 0.004482310 -0.001432645 10 6 -0.081763029 -0.324667723 0.310962993 11 6 -0.048912529 0.064602638 -0.012399419 12 1 0.002088650 -0.005059567 0.000504481 13 1 0.005683116 -0.000012445 -0.001318134 14 1 0.002182125 0.027563515 0.017420025 15 16 0.276118833 0.211711976 -0.163381468 16 8 -0.024312255 0.199839567 0.033271235 17 1 -0.007841332 0.013116510 -0.030369872 18 1 0.016840921 -0.041818919 0.058401922 19 8 -0.009264680 0.024032825 -0.246733545 ------------------------------------------------------------------- Cartesian Forces: Max 0.324667723 RMS 0.094347541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.527039553 RMS 0.075600996 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01804 0.01815 0.01830 0.02014 0.02020 Eigenvalues --- 0.02130 0.02159 0.02195 0.02287 0.02372 Eigenvalues --- 0.04809 0.05365 0.06327 0.08097 0.08284 Eigenvalues --- 0.08601 0.12391 0.12799 0.13031 0.13306 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.19876 Eigenvalues --- 0.22000 0.22495 0.23237 0.23933 0.24548 Eigenvalues --- 0.25000 0.33645 0.33659 0.33683 0.33687 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38191 Eigenvalues --- 0.39832 0.40397 0.41551 0.42256 0.42751 Eigenvalues --- 0.48484 0.49242 0.49801 0.62244 1.07777 Eigenvalues --- 1.34638 RFO step: Lambda=-5.06323938D-01 EMin= 1.80443389D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.486 Iteration 1 RMS(Cart)= 0.06928802 RMS(Int)= 0.00469549 Iteration 2 RMS(Cart)= 0.00511709 RMS(Int)= 0.00041991 Iteration 3 RMS(Cart)= 0.00004784 RMS(Int)= 0.00041903 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00041903 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59422 0.00763 0.00000 0.00469 0.00470 2.59892 R2 2.67590 -0.01325 0.00000 -0.00564 -0.00562 2.67028 R3 2.07869 -0.00539 0.00000 -0.00311 -0.00311 2.07559 R4 2.68721 -0.00404 0.00000 -0.00222 -0.00223 2.68498 R5 2.07933 -0.00605 0.00000 -0.00349 -0.00349 2.07584 R6 2.68127 0.05062 0.00000 0.01722 0.01721 2.69848 R7 2.68725 0.10993 0.00000 0.06059 0.06070 2.74795 R8 2.68666 -0.00405 0.00000 -0.00322 -0.00323 2.68343 R9 2.68735 0.13244 0.00000 0.05860 0.05849 2.74584 R10 2.59524 0.01152 0.00000 0.00567 0.00568 2.60092 R11 2.07909 -0.00543 0.00000 -0.00313 -0.00313 2.07596 R12 2.07861 -0.00582 0.00000 -0.00336 -0.00336 2.07525 R13 2.02201 0.08501 0.00000 0.04702 0.04702 2.06903 R14 2.59448 0.52704 0.00000 0.13922 0.13932 2.73380 R15 2.02201 0.06904 0.00000 0.03819 0.03819 2.06020 R16 2.02201 0.03116 0.00000 0.01723 0.01723 2.03924 R17 2.59433 0.08400 0.00000 0.03784 0.03772 2.63205 R18 2.02201 0.03313 0.00000 0.01832 0.01832 2.04033 R19 2.67628 0.19693 0.00000 0.06310 0.06311 2.73938 R20 2.92908 0.17491 0.00000 0.07531 0.07531 3.00438 A1 2.10096 -0.00157 0.00000 -0.00095 -0.00094 2.10002 A2 2.10570 0.00075 0.00000 0.00045 0.00044 2.10614 A3 2.07652 0.00082 0.00000 0.00050 0.00050 2.07702 A4 2.10330 0.00557 0.00000 0.00210 0.00208 2.10538 A5 2.10981 -0.00362 0.00000 -0.00165 -0.00165 2.10816 A6 2.07008 -0.00196 0.00000 -0.00044 -0.00044 2.06964 A7 2.07862 0.00169 0.00000 0.00056 0.00053 2.07914 A8 2.12407 -0.02287 0.00000 -0.00839 -0.00835 2.11572 A9 2.08050 0.02118 0.00000 0.00783 0.00782 2.08832 A10 2.08061 -0.02254 0.00000 -0.00760 -0.00753 2.07308 A11 2.07798 0.07887 0.00000 0.02821 0.02797 2.10595 A12 2.12459 -0.05634 0.00000 -0.02061 -0.02047 2.10412 A13 2.10235 0.01466 0.00000 0.00562 0.00559 2.10794 A14 2.07073 -0.00661 0.00000 -0.00228 -0.00227 2.06846 A15 2.11010 -0.00805 0.00000 -0.00334 -0.00332 2.10678 A16 2.10053 0.00217 0.00000 0.00026 0.00027 2.10080 A17 2.07699 -0.00101 0.00000 -0.00007 -0.00007 2.07691 A18 2.10566 -0.00117 0.00000 -0.00019 -0.00019 2.10547 A19 1.86875 0.00524 0.00000 -0.00207 -0.00219 1.86656 A20 2.10307 -0.08026 0.00000 -0.03558 -0.03535 2.06771 A21 1.86875 0.01243 0.00000 0.00046 0.00097 1.86972 A22 1.86875 0.04359 0.00000 0.02656 0.02660 1.89535 A23 1.87557 -0.02507 0.00000 -0.01734 -0.01768 1.85789 A24 1.86875 0.04597 0.00000 0.02780 0.02743 1.89618 A25 1.86853 -0.01839 0.00000 -0.00606 -0.00607 1.86247 A26 2.10398 0.02579 0.00000 -0.00371 -0.00417 2.09981 A27 1.86853 0.02040 0.00000 0.01983 0.02001 1.88854 A28 1.86853 -0.01558 0.00000 -0.00584 -0.00579 1.86274 A29 1.87543 -0.00058 0.00000 -0.00152 -0.00154 1.87388 A30 1.86853 -0.01366 0.00000 -0.00267 -0.00255 1.86598 A31 2.10005 -0.02438 0.00000 0.01007 0.00939 2.10944 A32 1.19978 0.27385 0.00000 0.19983 0.20007 1.39985 A33 1.50192 -0.09253 0.00000 -0.04700 -0.04410 1.45782 A34 2.10080 -0.02121 0.00000 -0.00681 -0.00718 2.09362 D1 -0.00019 -0.00105 0.00000 -0.00099 -0.00094 -0.00113 D2 -3.14154 0.00255 0.00000 0.00199 0.00199 -3.13956 D3 3.14151 -0.00194 0.00000 -0.00168 -0.00164 3.13987 D4 0.00016 0.00166 0.00000 0.00131 0.00129 0.00145 D5 -0.00005 -0.00182 0.00000 -0.00150 -0.00146 -0.00151 D6 -3.14148 0.00030 0.00000 0.00026 0.00023 -3.14125 D7 3.14144 -0.00095 0.00000 -0.00083 -0.00078 3.14065 D8 0.00001 0.00118 0.00000 0.00093 0.00091 0.00092 D9 0.00030 0.00382 0.00000 0.00337 0.00325 0.00355 D10 -3.14138 0.00597 0.00000 0.00446 0.00445 -3.13692 D11 -3.14153 0.00030 0.00000 0.00045 0.00038 -3.14115 D12 -0.00002 0.00246 0.00000 0.00154 0.00159 0.00157 D13 -0.00017 -0.00375 0.00000 -0.00328 -0.00316 -0.00333 D14 3.14150 -0.01468 0.00000 -0.01216 -0.01206 3.12944 D15 3.14150 -0.00585 0.00000 -0.00434 -0.00435 3.13716 D16 -0.00001 -0.01678 0.00000 -0.01322 -0.01325 -0.01326 D17 1.00361 -0.01911 0.00000 -0.01870 -0.01859 0.98502 D18 -3.14158 -0.01378 0.00000 -0.01032 -0.01004 3.13156 D19 -1.00359 0.00125 0.00000 0.00204 0.00231 -1.00128 D20 -2.13806 -0.01695 0.00000 -0.01761 -0.01738 -2.15545 D21 -0.00007 -0.01163 0.00000 -0.00922 -0.00883 -0.00890 D22 2.13792 0.00340 0.00000 0.00314 0.00352 2.14144 D23 -0.00007 0.00097 0.00000 0.00085 0.00083 0.00076 D24 -3.14138 -0.00165 0.00000 -0.00124 -0.00121 3.14060 D25 3.14145 0.01221 0.00000 0.00999 0.00973 -3.13201 D26 0.00014 0.00959 0.00000 0.00789 0.00768 0.00782 D27 -2.13815 0.01383 0.00000 0.01314 0.01315 -2.12501 D28 0.00003 -0.00501 0.00000 -0.00307 -0.00316 -0.00314 D29 2.13820 0.01353 0.00000 0.00827 0.00823 2.14644 D30 1.00352 0.00261 0.00000 0.00402 0.00409 1.00760 D31 -3.14149 -0.01623 0.00000 -0.01219 -0.01222 3.12947 D32 -1.00331 0.00231 0.00000 -0.00085 -0.00082 -1.00414 D33 0.00018 0.00184 0.00000 0.00155 0.00149 0.00168 D34 -3.14158 -0.00032 0.00000 -0.00023 -0.00023 3.14138 D35 3.14149 0.00452 0.00000 0.00370 0.00358 -3.13812 D36 -0.00027 0.00236 0.00000 0.00191 0.00186 0.00159 D37 0.00015 0.06118 0.00000 0.04748 0.04722 0.04736 D38 -1.25219 -0.03647 0.00000 -0.03377 -0.03254 -1.28474 D39 2.13814 0.04801 0.00000 0.04207 0.04132 2.17946 D40 0.88580 -0.04963 0.00000 -0.03918 -0.03844 0.84736 D41 -2.13784 0.06232 0.00000 0.04830 0.04810 -2.08974 D42 2.89300 -0.03533 0.00000 -0.03295 -0.03166 2.86134 D43 0.00005 0.05451 0.00000 0.04128 0.04144 0.04148 D44 2.13823 0.03433 0.00000 0.02496 0.02499 2.16322 D45 -2.13813 0.01957 0.00000 0.01911 0.01924 -2.11889 D46 -0.00014 -0.08333 0.00000 -0.06406 -0.06426 -0.06439 D47 1.09111 0.19571 0.00000 0.14318 0.14475 1.23587 Item Value Threshold Converged? Maximum Force 0.527040 0.000450 NO RMS Force 0.075601 0.000300 NO Maximum Displacement 0.434610 0.001800 NO RMS Displacement 0.071643 0.001200 NO Predicted change in Energy=-2.188418D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.862669 -0.491923 1.193769 2 6 0 -3.505717 -0.532989 0.973725 3 6 0 -2.810181 0.621135 0.523179 4 6 0 -3.537992 1.830134 0.304716 5 6 0 -4.938032 1.837627 0.541899 6 6 0 -5.584987 0.702746 0.975282 7 1 0 -1.192461 -0.209235 -0.443724 8 1 0 -5.401325 -1.384108 1.540514 9 1 0 -2.936981 -1.458086 1.139279 10 6 0 -1.376677 0.590607 0.280903 11 6 0 -2.857865 3.034185 -0.141383 12 1 0 -5.493496 2.770295 0.373354 13 1 0 -6.667795 0.711207 1.158172 14 1 0 -3.049802 3.792497 0.602002 15 16 0 -0.730860 1.796741 -0.189210 16 8 0 -1.482117 3.024876 -0.358605 17 1 0 -3.318925 3.360827 -1.061422 18 1 0 -0.900387 0.280140 1.211125 19 8 0 -1.489495 1.361127 -1.516742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375290 0.000000 3 C 2.429258 1.420832 0.000000 4 C 2.817291 2.456209 1.427975 0.000000 5 C 2.420210 2.803180 2.451113 1.420009 0.000000 6 C 1.413051 2.418762 2.812580 2.431224 1.376345 7 H 4.028861 2.732239 2.059474 3.196983 4.380685 8 H 1.098352 2.153830 3.430743 3.915425 3.404622 9 H 2.155160 1.098487 2.172283 3.445300 3.901639 10 C 3.762623 2.505051 1.454154 2.491641 3.782384 11 C 4.270281 3.793139 2.503343 1.453037 2.495140 12 H 3.422439 3.901717 3.441150 2.170854 1.098552 13 H 2.169624 3.403054 3.910564 3.431625 2.154226 14 H 4.689662 4.365303 3.181379 2.043913 2.718556 15 S 4.921631 3.805245 2.492614 2.850450 4.270420 16 O 5.119167 4.304470 2.884314 2.468608 3.763485 17 H 4.723633 4.397558 3.205573 2.063334 2.740855 18 H 4.036838 2.739577 2.058364 3.190771 4.379065 19 O 4.707331 3.722264 2.540291 2.781010 4.044436 6 7 8 9 10 6 C 0.000000 7 H 4.705271 0.000000 8 H 2.169834 4.799173 0.000000 9 H 3.421699 2.666248 2.497890 0.000000 10 C 4.266686 1.094882 4.656598 2.714498 0.000000 11 C 3.757625 3.658517 5.368359 4.671921 2.888479 12 H 2.155330 5.295669 4.316228 5.000161 4.659161 13 H 1.098177 5.778629 2.477999 4.315687 5.364706 14 H 4.014108 4.533996 5.762613 5.279206 3.626920 15 S 5.110324 2.074077 5.909567 4.150391 1.446667 16 O 4.899499 3.248172 6.197256 4.945426 2.519078 17 H 4.043340 4.201041 5.798351 5.311392 3.639819 18 H 4.709533 1.750235 4.810058 2.678489 1.090209 19 O 4.839081 1.925002 5.673230 4.134927 1.959070 11 12 13 14 15 11 C 0.000000 12 H 2.698359 0.000000 13 H 4.647648 2.496950 0.000000 14 H 1.079119 2.658725 4.784720 0.000000 15 S 2.461240 4.893565 6.183931 3.160150 0.000000 16 O 1.392822 4.085551 5.877493 1.992396 1.449620 17 H 1.079696 2.671342 4.812693 1.739467 3.147253 18 H 3.639473 5.291444 5.783737 4.162652 2.071173 19 O 2.561868 4.646529 5.864498 3.582623 1.589852 16 17 18 19 16 O 0.000000 17 H 1.995163 0.000000 18 H 3.214972 4.528182 0.000000 19 O 2.027164 2.748259 2.992798 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.860734 -0.838660 0.019825 2 6 0 1.627076 -1.436716 -0.088985 3 6 0 0.443609 -0.651810 -0.134731 4 6 0 0.550153 0.770740 -0.070604 5 6 0 1.839383 1.355377 0.041245 6 6 0 2.967881 0.568750 0.086388 7 1 0 -0.964248 -1.964285 0.597922 8 1 0 3.775946 -1.444789 0.056868 9 1 0 1.534760 -2.530156 -0.139386 10 6 0 -0.867675 -1.270834 -0.243842 11 6 0 -0.637219 1.606178 -0.129809 12 1 0 1.916368 2.450175 0.089291 13 1 0 3.963806 1.023362 0.172713 14 1 0 -0.512243 2.263497 -0.976457 15 16 0 -2.033911 -0.415325 -0.272905 16 8 0 -1.898173 1.027802 -0.254030 17 1 0 -0.660367 2.222760 0.756213 18 1 0 -0.860479 -1.881045 -1.147250 19 8 0 -1.646154 -0.291862 1.263985 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3795473 0.8404272 0.6770564 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 354.8438356233 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\endo product min pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999881 0.012360 0.008959 -0.002077 Ang= 1.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.159584623794 A.U. after 18 cycles NFock= 17 Conv=0.67D-08 -V/T= 1.0046 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016468234 0.001887308 0.002513728 2 6 0.020306464 0.003142804 -0.003525521 3 6 -0.072865415 0.005561376 0.009432344 4 6 -0.009373713 -0.060915568 0.019128432 5 6 0.013652883 0.013857369 -0.005483331 6 6 -0.006857400 -0.013483462 0.005529994 7 1 0.002855915 -0.041477315 -0.016993439 8 1 0.002405085 0.003368486 -0.001611218 9 1 -0.003322773 0.003505429 -0.001096783 10 6 -0.075006747 -0.224960148 0.192152575 11 6 -0.038191031 0.038814100 -0.006085184 12 1 0.001328413 -0.004108266 0.000325530 13 1 0.004414318 0.000221832 -0.001146690 14 1 0.002764965 0.021206764 0.013299111 15 16 0.171532203 0.114013270 -0.172691971 16 8 -0.039243676 0.163402847 0.052121117 17 1 -0.004582302 0.008439572 -0.022972125 18 1 0.008977643 -0.028036689 0.032140591 19 8 0.037673401 -0.004439711 -0.095037161 ------------------------------------------------------------------- Cartesian Forces: Max 0.224960148 RMS 0.062976363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.341504561 RMS 0.045375468 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.84D-01 DEPred=-2.19D-01 R= 8.42D-01 TightC=F SS= 1.41D+00 RLast= 3.59D-01 DXNew= 5.0454D-01 1.0768D+00 Trust test= 8.42D-01 RLast= 3.59D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.599 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10055681 RMS(Int)= 0.02527208 Iteration 2 RMS(Cart)= 0.05403779 RMS(Int)= 0.00416019 Iteration 3 RMS(Cart)= 0.00369187 RMS(Int)= 0.00155868 Iteration 4 RMS(Cart)= 0.00001507 RMS(Int)= 0.00155866 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00155866 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59892 0.00741 0.00941 0.00000 0.00945 2.60838 R2 2.67028 -0.01164 -0.01125 0.00000 -0.01114 2.65914 R3 2.07559 -0.00442 -0.00621 0.00000 -0.00621 2.06938 R4 2.68498 -0.00753 -0.00446 0.00000 -0.00452 2.68047 R5 2.07584 -0.00484 -0.00697 0.00000 -0.00697 2.06886 R6 2.69848 0.01879 0.03442 0.00000 0.03494 2.73342 R7 2.74795 0.05915 0.12139 0.00000 0.12199 2.86995 R8 2.68343 -0.00599 -0.00647 0.00000 -0.00651 2.67692 R9 2.74584 0.07569 0.11699 0.00000 0.11702 2.86286 R10 2.60092 0.00846 0.01136 0.00000 0.01142 2.61234 R11 2.07596 -0.00421 -0.00626 0.00000 -0.00626 2.06970 R12 2.07525 -0.00454 -0.00671 0.00000 -0.00671 2.06854 R13 2.06903 0.04203 0.09404 0.00000 0.09404 2.16307 R14 2.73380 0.34150 0.27864 0.00000 0.27852 3.01232 R15 2.06020 0.03933 0.07638 0.00000 0.07638 2.13658 R16 2.03924 0.02357 0.03447 0.00000 0.03447 2.07371 R17 2.63205 0.04810 0.07544 0.00000 0.07481 2.70686 R18 2.04033 0.02409 0.03665 0.00000 0.03665 2.07698 R19 2.73938 0.16804 0.12621 0.00000 0.12571 2.86509 R20 3.00438 0.06260 0.15062 0.00000 0.15062 3.15500 A1 2.10002 -0.00278 -0.00188 0.00000 -0.00182 2.09821 A2 2.10614 0.00106 0.00088 0.00000 0.00085 2.10699 A3 2.07702 0.00172 0.00099 0.00000 0.00096 2.07798 A4 2.10538 0.00466 0.00416 0.00000 0.00405 2.10943 A5 2.10816 -0.00321 -0.00330 0.00000 -0.00325 2.10491 A6 2.06964 -0.00145 -0.00088 0.00000 -0.00083 2.06881 A7 2.07914 0.00118 0.00106 0.00000 0.00095 2.08009 A8 2.11572 -0.02387 -0.01670 0.00000 -0.01638 2.09934 A9 2.08832 0.02270 0.01564 0.00000 0.01543 2.10375 A10 2.07308 -0.01147 -0.01507 0.00000 -0.01495 2.05813 A11 2.10595 0.05232 0.05594 0.00000 0.05508 2.16103 A12 2.10412 -0.04090 -0.04094 0.00000 -0.04040 2.06372 A13 2.10794 0.00935 0.01118 0.00000 0.01111 2.11905 A14 2.06846 -0.00381 -0.00454 0.00000 -0.00451 2.06395 A15 2.10678 -0.00555 -0.00664 0.00000 -0.00661 2.10017 A16 2.10080 -0.00094 0.00053 0.00000 0.00061 2.10141 A17 2.07691 0.00083 -0.00015 0.00000 -0.00019 2.07672 A18 2.10547 0.00010 -0.00038 0.00000 -0.00043 2.10504 A19 1.86656 0.00607 -0.00439 0.00000 -0.00380 1.86276 A20 2.06771 -0.04117 -0.07071 0.00000 -0.07082 1.99689 A21 1.86972 0.00190 0.00195 0.00000 0.00477 1.87450 A22 1.89535 0.01435 0.05320 0.00000 0.05334 1.94869 A23 1.85789 -0.01210 -0.03537 0.00000 -0.03752 1.82037 A24 1.89618 0.03215 0.05486 0.00000 0.05345 1.94963 A25 1.86247 -0.00474 -0.01214 0.00000 -0.01188 1.85059 A26 2.09981 0.01058 -0.00835 0.00000 -0.01109 2.08871 A27 1.88854 0.01179 0.04001 0.00000 0.04074 1.92928 A28 1.86274 -0.00816 -0.01158 0.00000 -0.01130 1.85144 A29 1.87388 -0.00011 -0.00308 0.00000 -0.00319 1.87069 A30 1.86598 -0.01039 -0.00510 0.00000 -0.00442 1.86157 A31 2.10944 -0.04387 0.01878 0.00000 0.01750 2.12693 A32 1.39985 0.09757 0.40014 0.00000 0.40077 1.80063 A33 1.45782 0.00240 -0.08820 0.00000 -0.07808 1.37974 A34 2.09362 -0.00291 -0.01436 0.00000 -0.01833 2.07529 D1 -0.00113 -0.00107 -0.00189 0.00000 -0.00166 -0.00280 D2 -3.13956 0.00074 0.00397 0.00000 0.00392 -3.13564 D3 3.13987 -0.00125 -0.00327 0.00000 -0.00308 3.13679 D4 0.00145 0.00055 0.00259 0.00000 0.00250 0.00395 D5 -0.00151 -0.00095 -0.00293 0.00000 -0.00276 -0.00427 D6 -3.14125 0.00027 0.00046 0.00000 0.00032 -3.14093 D7 3.14065 -0.00076 -0.00157 0.00000 -0.00136 3.13929 D8 0.00092 0.00046 0.00182 0.00000 0.00171 0.00263 D9 0.00355 0.00265 0.00650 0.00000 0.00600 0.00955 D10 -3.13692 0.00105 0.00891 0.00000 0.00873 -3.12820 D11 -3.14115 0.00088 0.00076 0.00000 0.00053 -3.14062 D12 0.00157 -0.00072 0.00317 0.00000 0.00325 0.00482 D13 -0.00333 -0.00221 -0.00633 0.00000 -0.00590 -0.00923 D14 3.12944 -0.00906 -0.02412 0.00000 -0.02385 3.10559 D15 3.13716 -0.00067 -0.00870 0.00000 -0.00865 3.12851 D16 -0.01326 -0.00752 -0.02649 0.00000 -0.02660 -0.03987 D17 0.98502 -0.00867 -0.03719 0.00000 -0.03683 0.94819 D18 3.13156 -0.01372 -0.02009 0.00000 -0.01877 3.11279 D19 -1.00128 0.00146 0.00462 0.00000 0.00562 -0.99566 D20 -2.15545 -0.01026 -0.03477 0.00000 -0.03406 -2.18951 D21 -0.00890 -0.01531 -0.01766 0.00000 -0.01600 -0.02490 D22 2.14144 -0.00013 0.00704 0.00000 0.00839 2.14983 D23 0.00076 0.00026 0.00167 0.00000 0.00165 0.00242 D24 3.14060 -0.00081 -0.00241 0.00000 -0.00217 3.13843 D25 -3.13201 0.00662 0.01945 0.00000 0.01809 -3.11392 D26 0.00782 0.00555 0.01537 0.00000 0.01427 0.02209 D27 -2.12501 0.00993 0.02629 0.00000 0.02628 -2.09873 D28 -0.00314 0.00223 -0.00632 0.00000 -0.00650 -0.00963 D29 2.14644 0.00671 0.01647 0.00000 0.01619 2.16263 D30 1.00760 0.00312 0.00818 0.00000 0.00840 1.01601 D31 3.12947 -0.00458 -0.02444 0.00000 -0.02437 3.10510 D32 -1.00414 -0.00010 -0.00165 0.00000 -0.00168 -1.00582 D33 0.00168 0.00133 0.00299 0.00000 0.00269 0.00437 D34 3.14138 0.00009 -0.00045 0.00000 -0.00044 3.14095 D35 -3.13812 0.00242 0.00716 0.00000 0.00659 -3.13153 D36 0.00159 0.00118 0.00372 0.00000 0.00346 0.00505 D37 0.04736 0.04175 0.09443 0.00000 0.09343 0.14079 D38 -1.28474 -0.03943 -0.06509 0.00000 -0.06096 -1.34570 D39 2.17946 0.03180 0.08265 0.00000 0.07930 2.25877 D40 0.84736 -0.04938 -0.07688 0.00000 -0.07509 0.77227 D41 -2.08974 0.04227 0.09620 0.00000 0.09622 -1.99352 D42 2.86134 -0.03891 -0.06333 0.00000 -0.05817 2.80317 D43 0.04148 0.02660 0.08287 0.00000 0.08290 0.12438 D44 2.16322 0.02058 0.04998 0.00000 0.04982 2.21304 D45 -2.11889 0.01171 0.03849 0.00000 0.03890 -2.07999 D46 -0.06439 -0.04771 -0.12852 0.00000 -0.12948 -0.19388 D47 1.23587 0.08327 0.28951 0.00000 0.29463 1.53050 Item Value Threshold Converged? Maximum Force 0.341505 0.000450 NO RMS Force 0.045375 0.000300 NO Maximum Displacement 0.814311 0.001800 NO RMS Displacement 0.144820 0.001200 NO Predicted change in Energy=-3.085206D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.913507 -0.504758 1.251666 2 6 0 -3.551542 -0.565602 1.035888 3 6 0 -2.839489 0.564000 0.557395 4 6 0 -3.556272 1.795020 0.306251 5 6 0 -4.952935 1.809408 0.542435 6 6 0 -5.617654 0.687552 1.001333 7 1 0 -1.178144 -0.409941 -0.395911 8 1 0 -5.461695 -1.379566 1.616866 9 1 0 -2.998383 -1.491605 1.223268 10 6 0 -1.343900 0.477296 0.308043 11 6 0 -2.895082 3.075302 -0.161525 12 1 0 -5.500604 2.739570 0.356946 13 1 0 -6.697287 0.713520 1.179992 14 1 0 -3.107787 3.825754 0.610339 15 16 0 -0.693273 1.814018 -0.267162 16 8 0 -1.477771 3.107616 -0.366421 17 1 0 -3.356444 3.429089 -1.094250 18 1 0 -0.857331 0.159087 1.277740 19 8 0 -1.138664 1.792042 -1.876061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380293 0.000000 3 C 2.434297 1.418441 0.000000 4 C 2.832820 2.470815 1.446464 0.000000 5 C 2.420729 2.801441 2.453144 1.416566 0.000000 6 C 1.407157 2.416693 2.816122 2.441090 1.382390 7 H 4.083679 2.776202 2.148819 3.318189 4.478287 8 H 1.095066 2.156097 3.431601 3.927638 3.403350 9 H 2.154616 1.094796 2.166598 3.457464 3.896215 10 C 3.820595 2.547759 1.518710 2.575070 3.854166 11 C 4.346029 3.888562 2.612771 1.514962 2.516506 12 H 3.416265 3.896661 3.443082 2.162215 1.095239 13 H 2.161298 3.398915 3.910573 3.434973 2.156435 14 H 4.735531 4.434188 3.273198 2.101783 2.734014 15 S 5.049152 3.940842 2.616999 2.919919 4.335919 16 O 5.241348 4.445169 3.029471 2.548639 3.819441 17 H 4.837656 4.531347 3.347224 2.161370 2.801944 18 H 4.110222 2.800435 2.147511 3.302173 4.476406 19 O 5.413632 4.456447 3.212881 3.256889 4.516425 6 7 8 9 10 6 C 0.000000 7 H 4.781843 0.000000 8 H 2.162447 4.831174 0.000000 9 H 3.414463 2.665522 2.497073 0.000000 10 C 4.334724 1.144646 4.702891 2.729748 0.000000 11 C 3.803418 3.892266 5.440222 4.773359 3.062073 12 H 2.153999 5.400914 4.307689 4.991439 4.732701 13 H 1.094623 5.848638 2.469524 4.306545 5.429074 14 H 4.037403 4.762056 5.800804 5.353687 3.796690 15 S 5.208410 2.279840 6.040396 4.296750 1.594053 16 O 4.986591 3.530419 6.319800 5.098255 2.718715 17 H 4.125599 4.468873 5.908078 5.450902 3.837948 18 H 4.797536 1.796614 4.866479 2.704044 1.130628 19 O 5.436971 2.653514 6.399081 4.883313 2.557536 11 12 13 14 15 11 C 0.000000 12 H 2.677737 0.000000 13 H 4.672734 2.492856 0.000000 14 H 1.097358 2.639996 4.784874 0.000000 15 S 2.539677 4.935240 6.273240 3.262969 0.000000 16 O 1.432409 4.103889 5.946968 2.031437 1.516142 17 H 1.099089 2.679334 4.869058 1.767709 3.222578 18 H 3.837737 5.391358 5.867029 4.353669 2.269898 19 O 2.769729 4.991058 6.434358 3.767707 1.669555 16 17 18 19 16 O 0.000000 17 H 2.040218 0.000000 18 H 3.432498 4.750245 0.000000 19 O 2.030946 2.865258 3.562606 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.992100 -0.770649 0.102388 2 6 0 1.785223 -1.427797 -0.027280 3 6 0 0.568462 -0.704102 -0.115217 4 6 0 0.603545 0.741496 -0.079525 5 6 0 1.865307 1.371305 0.054468 6 6 0 3.031875 0.635270 0.145977 7 1 0 -0.804639 -2.176820 0.635194 8 1 0 3.929701 -1.331775 0.174583 9 1 0 1.746451 -2.521522 -0.056273 10 6 0 -0.753594 -1.441018 -0.240137 11 6 0 -0.625001 1.618211 -0.210500 12 1 0 1.898506 2.465764 0.079057 13 1 0 4.000018 1.135638 0.248599 14 1 0 -0.456201 2.246366 -1.094312 15 16 0 -2.034348 -0.493145 -0.287154 16 8 0 -1.911021 1.014279 -0.392746 17 1 0 -0.712546 2.291063 0.654140 18 1 0 -0.687757 -2.100703 -1.155998 19 8 0 -2.235413 -0.046028 1.308801 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2436803 0.7590395 0.6198559 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1350952129 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\endo product min pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999405 0.027513 0.019273 -0.007880 Ang= 3.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.329303027557E-01 A.U. after 19 cycles NFock= 18 Conv=0.51D-08 -V/T= 1.0010 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012673185 0.002456313 0.001526154 2 6 0.021798411 0.008402792 -0.006784801 3 6 -0.019912201 0.022532558 -0.004880407 4 6 0.018103149 -0.034895756 0.005990328 5 6 0.015641564 0.011258022 -0.005701665 6 6 -0.003849214 -0.009713770 0.004134237 7 1 -0.000626468 0.003794613 0.003234662 8 1 0.001962111 0.001604987 -0.000900725 9 1 -0.002118395 0.001961672 -0.000342015 10 6 -0.065046044 -0.093139171 0.055194662 11 6 -0.020771879 0.003052519 0.007119267 12 1 -0.000110612 -0.002362703 0.000081740 13 1 0.002274036 0.000732215 -0.000919303 14 1 0.003710654 0.009766979 0.005120643 15 16 0.083806825 0.030030776 -0.162456243 16 8 -0.069150056 0.095263172 0.068090039 17 1 0.001748325 -0.000419310 -0.009340698 18 1 -0.001150569 -0.002707277 -0.002612131 19 8 0.046363548 -0.047618632 0.043446255 ------------------------------------------------------------------- Cartesian Forces: Max 0.162456243 RMS 0.037382277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.117197914 RMS 0.022240386 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01805 0.01816 0.01828 0.02014 0.02022 Eigenvalues --- 0.02129 0.02159 0.02196 0.02286 0.02357 Eigenvalues --- 0.04878 0.05428 0.06623 0.08034 0.08509 Eigenvalues --- 0.09906 0.11785 0.12732 0.12856 0.13275 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.21364 Eigenvalues --- 0.22000 0.22586 0.23383 0.24326 0.24737 Eigenvalues --- 0.28995 0.33644 0.33659 0.33682 0.33687 Eigenvalues --- 0.37160 0.37230 0.37230 0.37403 0.39245 Eigenvalues --- 0.39851 0.40614 0.42112 0.42514 0.45152 Eigenvalues --- 0.48504 0.49776 0.50154 0.63472 0.77435 Eigenvalues --- 1.18043 RFO step: Lambda=-1.08542723D-01 EMin= 1.80515287D-02 Quartic linear search produced a step of 0.29826. Iteration 1 RMS(Cart)= 0.09826751 RMS(Int)= 0.00987557 Iteration 2 RMS(Cart)= 0.00911717 RMS(Int)= 0.00313553 Iteration 3 RMS(Cart)= 0.00020210 RMS(Int)= 0.00313305 Iteration 4 RMS(Cart)= 0.00000102 RMS(Int)= 0.00313305 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00313305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60838 0.00662 0.00282 0.01509 0.01804 2.62642 R2 2.65914 -0.00889 -0.00332 -0.01322 -0.01621 2.64294 R3 2.06938 -0.00256 -0.00185 -0.00642 -0.00827 2.06110 R4 2.68047 -0.01363 -0.00135 -0.03219 -0.03374 2.64673 R5 2.06886 -0.00279 -0.00208 -0.00703 -0.00911 2.05975 R6 2.73342 -0.02501 0.01042 -0.07545 -0.06574 2.66768 R7 2.86995 -0.00637 0.03639 -0.01566 0.02014 2.89009 R8 2.67692 -0.01022 -0.00194 -0.02556 -0.02763 2.64929 R9 2.86286 -0.00179 0.03490 -0.02018 0.01501 2.87787 R10 2.61234 0.00436 0.00341 0.01024 0.01384 2.62618 R11 2.06970 -0.00197 -0.00187 -0.00486 -0.00673 2.06297 R12 2.06854 -0.00238 -0.00200 -0.00596 -0.00796 2.06058 R13 2.16307 -0.00502 0.02805 -0.01039 0.01766 2.18073 R14 3.01232 0.11346 0.08307 0.09222 0.17535 3.18767 R15 2.13658 -0.00197 0.02278 -0.00580 0.01699 2.15356 R16 2.07371 0.00956 0.01028 0.02166 0.03194 2.10564 R17 2.70686 0.00050 0.02231 0.00084 0.02380 2.73066 R18 2.07698 0.00706 0.01093 0.01539 0.02632 2.10330 R19 2.86509 0.11720 0.03749 0.11447 0.15192 3.01702 R20 3.15500 -0.05361 0.04492 -0.08000 -0.03508 3.11992 A1 2.09821 -0.00459 -0.00054 -0.00977 -0.01029 2.08792 A2 2.10699 0.00146 0.00025 0.00124 0.00148 2.10848 A3 2.07798 0.00313 0.00029 0.00853 0.00880 2.08678 A4 2.10943 0.00252 0.00121 0.00178 0.00246 2.11189 A5 2.10491 -0.00210 -0.00097 -0.00446 -0.00517 2.09974 A6 2.06881 -0.00042 -0.00025 0.00264 0.00264 2.07145 A7 2.08009 0.00239 0.00028 0.00721 0.00793 2.08802 A8 2.09934 -0.02085 -0.00489 -0.03664 -0.03950 2.05984 A9 2.10375 0.01848 0.00460 0.02950 0.03143 2.13518 A10 2.05813 0.00243 -0.00446 0.01485 0.01065 2.06878 A11 2.16103 0.01883 0.01643 0.01425 0.02831 2.18934 A12 2.06372 -0.02134 -0.01205 -0.02956 -0.03987 2.02385 A13 2.11905 0.00228 0.00331 -0.00153 0.00138 2.12043 A14 2.06395 0.00008 -0.00134 0.00601 0.00486 2.06881 A15 2.10017 -0.00235 -0.00197 -0.00449 -0.00626 2.09391 A16 2.10141 -0.00505 0.00018 -0.01267 -0.01242 2.08900 A17 2.07672 0.00346 -0.00006 0.01044 0.01034 2.08706 A18 2.10504 0.00158 -0.00013 0.00221 0.00204 2.10708 A19 1.86276 0.00466 -0.00113 0.00755 0.01069 1.87345 A20 1.99689 0.00808 -0.02112 0.04103 0.01785 2.01474 A21 1.87450 -0.01036 0.00142 -0.03376 -0.03498 1.83952 A22 1.94869 -0.01014 0.01591 -0.02805 -0.01414 1.93456 A23 1.82037 -0.00041 -0.01119 -0.00943 -0.02116 1.79921 A24 1.94963 0.00727 0.01594 0.01750 0.03643 1.98607 A25 1.85059 0.00410 -0.00354 0.03413 0.03004 1.88063 A26 2.08871 0.00055 -0.00331 -0.03307 -0.03804 2.05068 A27 1.92928 0.00307 0.01215 0.01728 0.02964 1.95892 A28 1.85144 -0.00224 -0.00337 -0.00530 -0.00680 1.84465 A29 1.87069 0.00140 -0.00095 0.01184 0.00993 1.88062 A30 1.86157 -0.00672 -0.00132 -0.02050 -0.02234 1.83923 A31 2.12693 -0.06620 0.00522 -0.15006 -0.14164 1.98529 A32 1.80063 -0.03718 0.11954 -0.06300 0.07381 1.87443 A33 1.37974 0.07324 -0.02329 0.29798 0.28209 1.66183 A34 2.07529 0.01787 -0.00547 0.08361 0.07348 2.14877 D1 -0.00280 -0.00114 -0.00050 -0.00597 -0.00675 -0.00955 D2 -3.13564 -0.00037 0.00117 -0.00080 0.00017 -3.13547 D3 3.13679 -0.00088 -0.00092 -0.00538 -0.00644 3.13035 D4 0.00395 -0.00011 0.00075 -0.00021 0.00048 0.00443 D5 -0.00427 -0.00064 -0.00082 -0.00417 -0.00507 -0.00934 D6 -3.14093 0.00025 0.00010 0.00025 0.00053 -3.14041 D7 3.13929 -0.00089 -0.00041 -0.00474 -0.00537 3.13392 D8 0.00263 -0.00001 0.00051 -0.00032 0.00022 0.00285 D9 0.00955 0.00253 0.00179 0.01462 0.01715 0.02670 D10 -3.12820 -0.00167 0.00260 -0.00670 -0.00488 -3.13307 D11 -3.14062 0.00177 0.00016 0.00952 0.01031 -3.13031 D12 0.00482 -0.00244 0.00097 -0.01180 -0.01172 -0.00690 D13 -0.00923 -0.00208 -0.00176 -0.01300 -0.01535 -0.02458 D14 3.10559 -0.00627 -0.00711 -0.03400 -0.04379 3.06180 D15 3.12851 0.00204 -0.00258 0.00823 0.00751 3.13601 D16 -0.03987 -0.00215 -0.00794 -0.01278 -0.02093 -0.06080 D17 0.94819 -0.00548 -0.01099 -0.04070 -0.05330 0.89488 D18 3.11279 -0.00961 -0.00560 -0.04365 -0.05122 3.06157 D19 -0.99566 -0.00250 0.00168 -0.01836 -0.01870 -1.01437 D20 -2.18951 -0.00970 -0.01016 -0.06226 -0.07591 -2.26541 D21 -0.02490 -0.01383 -0.00477 -0.06521 -0.07383 -0.09873 D22 2.14983 -0.00672 0.00250 -0.03992 -0.04131 2.10852 D23 0.00242 0.00032 0.00049 0.00308 0.00358 0.00600 D24 3.13843 -0.00008 -0.00065 0.00112 0.00039 3.13882 D25 -3.11392 0.00366 0.00540 0.02224 0.02836 -3.08556 D26 0.02209 0.00327 0.00426 0.02029 0.02516 0.04725 D27 -2.09873 0.00634 0.00784 0.03799 0.04801 -2.05072 D28 -0.00963 0.00709 -0.00194 0.03726 0.03807 0.02843 D29 2.16263 0.00087 0.00483 -0.00359 0.00207 2.16471 D30 1.01601 0.00247 0.00251 0.01756 0.02091 1.03692 D31 3.10510 0.00323 -0.00727 0.01683 0.01097 3.11607 D32 -1.00582 -0.00299 -0.00050 -0.02402 -0.02502 -1.03084 D33 0.00437 0.00106 0.00080 0.00558 0.00668 0.01104 D34 3.14095 0.00017 -0.00013 0.00110 0.00104 -3.14120 D35 -3.13153 0.00146 0.00196 0.00754 0.00988 -3.12165 D36 0.00505 0.00056 0.00103 0.00307 0.00425 0.00929 D37 0.14079 0.01600 0.02787 0.10743 0.12660 0.26739 D38 -1.34570 -0.03674 -0.01818 -0.18220 -0.20207 -1.54777 D39 2.25877 0.02032 0.02365 0.12617 0.14301 2.40177 D40 0.77227 -0.03241 -0.02240 -0.16346 -0.18566 0.58661 D41 -1.99352 0.01796 0.02870 0.10758 0.13033 -1.86319 D42 2.80317 -0.03477 -0.01735 -0.18204 -0.19834 2.60483 D43 0.12438 0.00506 0.02472 0.02955 0.05550 0.17988 D44 2.21304 0.00902 0.01486 0.04872 0.06497 2.27801 D45 -2.07999 0.00657 0.01160 0.05055 0.06338 -2.01661 D46 -0.19388 -0.01221 -0.03862 -0.09456 -0.12670 -0.32058 D47 1.53050 -0.00568 0.08788 0.02443 0.09676 1.62726 Item Value Threshold Converged? Maximum Force 0.117198 0.000450 NO RMS Force 0.022240 0.000300 NO Maximum Displacement 0.755125 0.001800 NO RMS Displacement 0.100824 0.001200 NO Predicted change in Energy=-6.614775D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.920652 -0.504251 1.259363 2 6 0 -3.551311 -0.539192 1.024115 3 6 0 -2.873829 0.586313 0.538415 4 6 0 -3.584023 1.785459 0.313688 5 6 0 -4.964335 1.802168 0.558444 6 6 0 -5.633629 0.674718 1.019106 7 1 0 -1.198480 -0.470036 -0.356043 8 1 0 -5.446814 -1.385756 1.627742 9 1 0 -2.985807 -1.453822 1.202154 10 6 0 -1.368836 0.468656 0.293210 11 6 0 -2.967062 3.109971 -0.115574 12 1 0 -5.513118 2.730212 0.387185 13 1 0 -6.707741 0.701565 1.205007 14 1 0 -3.156582 3.851368 0.694356 15 16 0 -0.640492 1.820957 -0.404100 16 8 0 -1.540708 3.138180 -0.345262 17 1 0 -3.424467 3.504360 -1.050477 18 1 0 -0.920809 0.172072 1.298216 19 8 0 -0.739069 1.644860 -2.042712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389840 0.000000 3 C 2.428700 1.400589 0.000000 4 C 2.814898 2.431004 1.411676 0.000000 5 C 2.410967 2.774068 2.418454 1.401943 0.000000 6 C 1.398581 2.410322 2.802745 2.435621 1.389715 7 H 4.057743 2.728633 2.173183 3.350614 4.492311 8 H 1.090688 2.161935 3.419933 3.905552 3.396917 9 H 2.156057 1.089973 2.148311 3.411771 3.863988 10 C 3.807282 2.512604 1.529370 2.577100 3.843984 11 C 4.332386 3.867381 2.608686 1.522904 2.480675 12 H 3.401979 3.865665 3.403677 2.149271 1.091677 13 H 2.156533 3.396358 3.893137 3.424455 2.160749 14 H 4.733138 4.420585 3.280983 2.143733 2.735994 15 S 5.147181 4.010359 2.720381 3.029992 4.429725 16 O 5.221700 4.409171 3.011664 2.537559 3.784552 17 H 4.862395 4.546464 3.367904 2.200232 2.803083 18 H 4.056805 2.738717 2.136159 3.265734 4.422055 19 O 5.745260 4.699385 3.512825 3.696776 4.964235 6 7 8 9 10 6 C 0.000000 7 H 4.782473 0.000000 8 H 2.156593 4.777268 0.000000 9 H 3.402228 2.567169 2.498461 0.000000 10 C 4.331033 1.153991 4.674368 2.671460 0.000000 11 C 3.785305 4.000270 5.422166 4.750260 3.114157 12 H 2.153811 5.423106 4.299369 4.955564 4.722132 13 H 1.090411 5.844783 2.474985 4.300988 5.421211 14 H 4.041328 4.859221 5.791704 5.332172 3.847036 15 S 5.317029 2.358455 6.124714 4.336443 1.686845 16 O 4.968114 3.624425 6.294156 5.056609 2.750190 17 H 4.143723 4.607936 5.930933 5.463546 3.904691 18 H 4.747760 1.796100 4.797930 2.630015 1.139616 19 O 5.854283 2.743846 6.694753 5.017850 2.690092 11 12 13 14 15 11 C 0.000000 12 H 2.622857 0.000000 13 H 4.640801 2.492261 0.000000 14 H 1.114259 2.627662 4.774176 0.000000 15 S 2.675394 5.019498 6.376031 3.414656 0.000000 16 O 1.445005 4.059921 5.919346 2.049510 1.596536 17 H 1.113016 2.651157 4.870601 1.799060 3.316951 18 H 3.849312 5.335105 5.811853 4.347475 2.386478 19 O 3.290040 5.465705 6.860213 4.266683 1.650992 16 17 18 19 16 O 0.000000 17 H 2.044496 0.000000 18 H 3.447186 4.784224 0.000000 19 O 2.398742 3.413742 3.655671 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.002970 -0.858592 0.107900 2 6 0 1.757423 -1.444867 -0.083283 3 6 0 0.594922 -0.665947 -0.142650 4 6 0 0.689823 0.738721 -0.039062 5 6 0 1.954830 1.312182 0.151582 6 6 0 3.101396 0.531001 0.231891 7 1 0 -0.804252 -2.220654 0.447200 8 1 0 3.905027 -1.469116 0.164051 9 1 0 1.667292 -2.527177 -0.175592 10 6 0 -0.740853 -1.382983 -0.343990 11 6 0 -0.469707 1.715242 -0.184432 12 1 0 2.028577 2.398607 0.229055 13 1 0 4.079131 0.990209 0.380749 14 1 0 -0.258337 2.365032 -1.064585 15 16 0 -2.108393 -0.397170 -0.285216 16 8 0 -1.784041 1.160695 -0.414745 17 1 0 -0.579290 2.374529 0.705590 18 1 0 -0.630855 -1.958844 -1.321236 19 8 0 -2.593189 -0.318996 1.291057 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1883521 0.7163793 0.5888435 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.7427896784 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\endo product min pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999254 -0.034284 0.011135 0.013870 Ang= -4.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.326545111835E-01 A.U. after 19 cycles NFock= 18 Conv=0.28D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003878764 -0.001189801 0.001060025 2 6 0.004975795 -0.004892115 -0.001343155 3 6 0.015633215 0.012378138 -0.007741037 4 6 0.015039428 0.001053854 -0.002072038 5 6 -0.001680306 0.006640708 -0.001755956 6 6 -0.003118212 -0.002411371 0.001820511 7 1 -0.001603006 0.012644975 0.006656344 8 1 0.001307624 -0.000098730 -0.000138815 9 1 -0.001440281 -0.001162830 0.000668497 10 6 -0.046879788 -0.050479622 0.027089149 11 6 -0.002220627 -0.007185004 0.001079673 12 1 -0.001848814 -0.000679511 -0.000080917 13 1 0.000440453 0.000935077 -0.000706292 14 1 0.005787606 0.000916278 -0.001560751 15 16 0.046854511 0.010921550 -0.137556536 16 8 -0.039717680 0.023454627 0.026273989 17 1 0.002396608 -0.003688570 -0.000452889 18 1 0.000435308 0.005903112 -0.011320999 19 8 0.009516931 -0.003060768 0.100081198 ------------------------------------------------------------------- Cartesian Forces: Max 0.137556536 RMS 0.026810390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.099572461 RMS 0.012736396 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -6.56D-02 DEPred=-6.61D-02 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 6.50D-01 DXNew= 8.4853D-01 1.9511D+00 Trust test= 9.91D-01 RLast= 6.50D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01807 0.01818 0.01829 0.02011 0.02022 Eigenvalues --- 0.02127 0.02157 0.02199 0.02285 0.02368 Eigenvalues --- 0.04840 0.05526 0.06625 0.07912 0.08495 Eigenvalues --- 0.10536 0.11951 0.12563 0.12982 0.13825 Eigenvalues --- 0.15998 0.15999 0.16000 0.16009 0.20182 Eigenvalues --- 0.21999 0.22553 0.23059 0.24311 0.24723 Eigenvalues --- 0.30866 0.33636 0.33655 0.33669 0.33685 Eigenvalues --- 0.36585 0.37224 0.37232 0.37326 0.39569 Eigenvalues --- 0.39828 0.40584 0.41908 0.42578 0.46061 Eigenvalues --- 0.48449 0.49260 0.49951 0.56648 0.70448 Eigenvalues --- 1.18038 RFO step: Lambda=-3.50776264D-02 EMin= 1.80725581D-02 Quartic linear search produced a step of 0.65199. Iteration 1 RMS(Cart)= 0.07291324 RMS(Int)= 0.00824605 Iteration 2 RMS(Cart)= 0.00748787 RMS(Int)= 0.00327349 Iteration 3 RMS(Cart)= 0.00003724 RMS(Int)= 0.00327325 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00327325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62642 0.00352 0.01176 0.00735 0.01932 2.64574 R2 2.64294 0.00145 -0.01057 0.01180 0.00177 2.64471 R3 2.06110 -0.00060 -0.00539 -0.00108 -0.00647 2.05463 R4 2.64673 0.00496 -0.02200 0.02820 0.00588 2.65261 R5 2.05975 0.00034 -0.00594 0.00311 -0.00284 2.05691 R6 2.66768 -0.00658 -0.04286 -0.00196 -0.04589 2.62179 R7 2.89009 -0.01891 0.01313 -0.04500 -0.03303 2.85706 R8 2.64929 0.00519 -0.01802 0.02561 0.00739 2.65668 R9 2.87787 -0.01296 0.00979 -0.03322 -0.02273 2.85514 R10 2.62618 0.00343 0.00903 0.00870 0.01805 2.64423 R11 2.06297 0.00036 -0.00439 0.00250 -0.00189 2.06108 R12 2.06058 -0.00053 -0.00519 -0.00105 -0.00624 2.05434 R13 2.18073 -0.01427 0.01151 -0.03889 -0.02738 2.15335 R14 3.18767 0.04528 0.11433 0.03201 0.14610 3.33378 R15 2.15356 -0.01135 0.01107 -0.03193 -0.02086 2.13271 R16 2.10564 -0.00151 0.02082 -0.00951 0.01131 2.11695 R17 2.73066 -0.01373 0.01552 -0.03405 -0.01729 2.71338 R18 2.10330 -0.00191 0.01716 -0.00841 0.00875 2.11205 R19 3.01702 0.03497 0.09905 0.01491 0.11401 3.13103 R20 3.11992 -0.09957 -0.02287 -0.19941 -0.22228 2.89764 A1 2.08792 -0.00025 -0.00671 0.00505 -0.00160 2.08632 A2 2.10848 -0.00108 0.00097 -0.01121 -0.01027 2.09821 A3 2.08678 0.00134 0.00574 0.00615 0.01186 2.09864 A4 2.11189 -0.00033 0.00160 -0.00629 -0.00551 2.10637 A5 2.09974 -0.00183 -0.00337 -0.01242 -0.01539 2.08435 A6 2.07145 0.00216 0.00172 0.01870 0.02081 2.09227 A7 2.08802 0.00044 0.00517 -0.00010 0.00582 2.09384 A8 2.05984 -0.00566 -0.02575 -0.00301 -0.02556 2.03428 A9 2.13518 0.00520 0.02049 0.00335 0.01969 2.15487 A10 2.06878 0.00152 0.00694 0.00643 0.01367 2.08245 A11 2.18934 0.00317 0.01846 -0.00891 0.00623 2.19557 A12 2.02385 -0.00473 -0.02600 0.00277 -0.02056 2.00329 A13 2.12043 -0.00077 0.00090 -0.00845 -0.00815 2.11229 A14 2.06881 0.00229 0.00317 0.01837 0.02183 2.09065 A15 2.09391 -0.00152 -0.00408 -0.00987 -0.01366 2.08024 A16 2.08900 -0.00061 -0.00810 0.00337 -0.00458 2.08442 A17 2.08706 0.00143 0.00674 0.00614 0.01280 2.09985 A18 2.10708 -0.00081 0.00133 -0.00944 -0.00819 2.09889 A19 1.87345 0.00077 0.00697 -0.01021 0.00199 1.87544 A20 2.01474 0.00592 0.01164 0.01926 0.02756 2.04230 A21 1.83952 0.00061 -0.02280 0.03898 0.01310 1.85262 A22 1.93456 -0.00498 -0.00922 -0.00357 -0.01499 1.91956 A23 1.79921 0.00168 -0.01380 0.00218 -0.01210 1.78711 A24 1.98607 -0.00404 0.02376 -0.04603 -0.01874 1.96733 A25 1.88063 0.00304 0.01959 0.03716 0.05463 1.93527 A26 2.05068 0.00448 -0.02480 0.00286 -0.02358 2.02710 A27 1.95892 -0.00155 0.01933 -0.00694 0.01258 1.97150 A28 1.84465 -0.00500 -0.00443 -0.04804 -0.04939 1.79526 A29 1.88062 0.00192 0.00647 0.02387 0.02789 1.90851 A30 1.83923 -0.00321 -0.01456 -0.00951 -0.02536 1.81387 A31 1.98529 -0.02734 -0.09235 -0.05463 -0.14114 1.84415 A32 1.87443 -0.01323 0.04812 0.05356 0.11613 1.99056 A33 1.66183 0.02049 0.18392 0.03331 0.22164 1.88348 A34 2.14877 0.00797 0.04791 0.02268 0.06342 2.21219 D1 -0.00955 -0.00016 -0.00440 0.00513 0.00022 -0.00932 D2 -3.13547 -0.00009 0.00011 0.00584 0.00544 -3.13003 D3 3.13035 -0.00014 -0.00420 0.00012 -0.00421 3.12615 D4 0.00443 -0.00008 0.00032 0.00083 0.00101 0.00545 D5 -0.00934 -0.00016 -0.00330 -0.00213 -0.00546 -0.01480 D6 -3.14041 -0.00015 0.00034 -0.00951 -0.00879 3.13399 D7 3.13392 -0.00017 -0.00350 0.00283 -0.00100 3.13292 D8 0.00285 -0.00016 0.00015 -0.00455 -0.00434 -0.00148 D9 0.02670 0.00049 0.01118 -0.00261 0.00948 0.03618 D10 -3.13307 -0.00041 -0.00318 0.01175 0.00730 -3.12577 D11 -3.13031 0.00040 0.00672 -0.00357 0.00391 -3.12640 D12 -0.00690 -0.00051 -0.00764 0.01079 0.00174 -0.00517 D13 -0.02458 -0.00047 -0.01001 -0.00291 -0.01348 -0.03806 D14 3.06180 -0.00140 -0.02855 0.00397 -0.02760 3.03420 D15 3.13601 0.00060 0.00489 -0.01784 -0.01064 3.12537 D16 -0.06080 -0.00033 -0.01365 -0.01096 -0.02476 -0.08556 D17 0.89488 -0.00104 -0.03475 -0.02814 -0.06485 0.83003 D18 3.06157 -0.00281 -0.03340 -0.02738 -0.06342 2.99815 D19 -1.01437 -0.00349 -0.01219 -0.04317 -0.05769 -1.07206 D20 -2.26541 -0.00203 -0.04949 -0.01341 -0.06729 -2.33270 D21 -0.09873 -0.00380 -0.04813 -0.01264 -0.06586 -0.16459 D22 2.10852 -0.00448 -0.02693 -0.02844 -0.06013 2.04839 D23 0.00600 0.00013 0.00234 0.00592 0.00799 0.01399 D24 3.13882 0.00027 0.00025 0.01186 0.01180 -3.13256 D25 -3.08556 0.00075 0.01849 0.00007 0.01989 -3.06568 D26 0.04725 0.00088 0.01641 0.00602 0.02370 0.07096 D27 -2.05072 0.00312 0.03130 0.02697 0.06208 -1.98864 D28 0.02843 0.00190 0.02482 -0.00506 0.02346 0.05189 D29 2.16471 -0.00027 0.00135 -0.02203 -0.01943 2.14527 D30 1.03692 0.00238 0.01363 0.03380 0.04945 1.08637 D31 3.11607 0.00116 0.00715 0.00178 0.01083 3.12690 D32 -1.03084 -0.00102 -0.01631 -0.01520 -0.03206 -1.06290 D33 0.01104 0.00020 0.00435 -0.00338 0.00156 0.01261 D34 -3.14120 0.00021 0.00068 0.00418 0.00503 -3.13617 D35 -3.12165 0.00004 0.00644 -0.00955 -0.00241 -3.12406 D36 0.00929 0.00005 0.00277 -0.00199 0.00105 0.01035 D37 0.26739 0.00013 0.08254 0.03765 0.10970 0.37709 D38 -1.54777 -0.00509 -0.13175 -0.00632 -0.14086 -1.68864 D39 2.40177 0.00161 0.09324 0.03558 0.12091 2.52268 D40 0.58661 -0.00361 -0.12105 -0.00839 -0.12965 0.45695 D41 -1.86319 -0.00217 0.08497 0.00677 0.08483 -1.77836 D42 2.60483 -0.00740 -0.12932 -0.03721 -0.16573 2.43910 D43 0.17988 0.00179 0.03619 0.04959 0.08905 0.26893 D44 2.27801 0.00470 0.04236 0.06254 0.10782 2.38584 D45 -2.01661 0.00336 0.04132 0.06480 0.10896 -1.90765 D46 -0.32058 0.00071 -0.08261 -0.05920 -0.13503 -0.45561 D47 1.62726 -0.01119 0.06309 0.00318 0.05298 1.68024 Item Value Threshold Converged? Maximum Force 0.099572 0.000450 NO RMS Force 0.012736 0.000300 NO Maximum Displacement 0.539190 0.001800 NO RMS Displacement 0.069450 0.001200 NO Predicted change in Energy=-1.717312D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.927365 -0.508072 1.270661 2 6 0 -3.549948 -0.531063 1.020920 3 6 0 -2.892578 0.606127 0.525900 4 6 0 -3.600720 1.781277 0.319956 5 6 0 -4.984347 1.803621 0.567960 6 6 0 -5.651986 0.665616 1.033949 7 1 0 -1.248493 -0.495693 -0.311233 8 1 0 -5.431375 -1.397649 1.640478 9 1 0 -2.990093 -1.448072 1.195356 10 6 0 -1.408613 0.471244 0.270025 11 6 0 -3.007494 3.111988 -0.080086 12 1 0 -5.550041 2.720976 0.400539 13 1 0 -6.723194 0.695401 1.216794 14 1 0 -3.127930 3.865589 0.739992 15 16 0 -0.613134 1.810900 -0.557498 16 8 0 -1.592286 3.126631 -0.322279 17 1 0 -3.446189 3.518737 -1.024139 18 1 0 -0.938235 0.234542 1.268227 19 8 0 -0.453742 1.605704 -2.068690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400063 0.000000 3 C 2.436486 1.403703 0.000000 4 C 2.811574 2.416784 1.387391 0.000000 5 C 2.416808 2.777305 2.410655 1.405856 0.000000 6 C 1.399519 2.418837 2.806418 2.441758 1.399266 7 H 4.004577 2.659432 2.148911 3.334061 4.473973 8 H 1.087262 2.162080 3.420949 3.898801 3.405622 9 H 2.154598 1.088471 2.162733 3.401159 3.865771 10 C 3.787076 2.480681 1.511892 2.554214 3.827514 11 C 4.314540 3.844255 2.580652 1.510875 2.457588 12 H 3.401705 3.867946 3.398589 2.165498 1.090679 13 H 2.162464 3.407648 3.893445 3.425389 2.161649 14 H 4.759043 4.425785 3.274953 2.178145 2.779854 15 S 5.228038 4.074441 2.796622 3.113916 4.513781 16 O 5.183752 4.360660 2.960255 2.501250 3.748195 17 H 4.865715 4.538052 3.345505 2.202099 2.800417 18 H 4.057664 2.732830 2.123343 3.221868 4.395840 19 O 5.969306 4.868054 3.698510 3.954734 5.245710 6 7 8 9 10 6 C 0.000000 7 H 4.748569 0.000000 8 H 2.161853 4.703105 0.000000 9 H 3.402852 2.491989 2.482041 0.000000 10 C 4.315967 1.139503 4.642576 2.653505 0.000000 11 C 3.770829 4.020308 5.401145 4.735103 3.106851 12 H 2.153163 5.418200 4.302861 4.956413 4.714844 13 H 1.087108 5.807402 2.495829 4.304762 5.402905 14 H 4.086209 4.863963 5.815360 5.334918 3.833861 15 S 5.406886 2.405140 6.192038 4.398105 1.764160 16 O 4.937319 3.638619 6.249811 5.018465 2.726837 17 H 4.152297 4.631820 5.933970 5.459247 3.887646 18 H 4.739216 1.767540 4.794885 2.654547 1.128579 19 O 6.126327 2.852394 6.896005 5.139321 2.769181 11 12 13 14 15 11 C 0.000000 12 H 2.616952 0.000000 13 H 4.618248 2.479016 0.000000 14 H 1.120244 2.700368 4.816986 0.000000 15 S 2.766534 5.110687 6.459511 3.497060 0.000000 16 O 1.435857 4.043618 5.882673 2.008154 1.656869 17 H 1.117647 2.663141 4.871526 1.825857 3.340758 18 H 3.792028 5.310743 5.803515 4.272974 2.433900 19 O 3.570026 5.771757 7.136461 4.488547 1.533366 16 17 18 19 16 O 0.000000 17 H 2.020721 0.000000 18 H 3.364770 4.725539 0.000000 19 O 2.580592 3.702097 3.640032 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.012372 -0.924560 0.105028 2 6 0 1.740919 -1.466648 -0.117956 3 6 0 0.607041 -0.640227 -0.159548 4 6 0 0.745169 0.733361 -0.021594 5 6 0 2.021462 1.277491 0.205187 6 6 0 3.152838 0.457250 0.276854 7 1 0 -0.772142 -2.215020 0.325937 8 1 0 3.883666 -1.573372 0.150060 9 1 0 1.632378 -2.542735 -0.240537 10 6 0 -0.721320 -1.326067 -0.385152 11 6 0 -0.359557 1.752512 -0.175395 12 1 0 2.137683 2.355517 0.323221 13 1 0 4.133194 0.890816 0.457760 14 1 0 -0.177473 2.407492 -1.065785 15 16 0 -2.172453 -0.336813 -0.218273 16 8 0 -1.672736 1.229066 -0.426892 17 1 0 -0.493601 2.390514 0.732416 18 1 0 -0.648730 -1.826713 -1.394000 19 8 0 -2.843424 -0.438586 1.156736 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2182885 0.6903791 0.5668062 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.1552944637 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\endo product min pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999778 -0.017096 0.006597 0.010400 Ang= -2.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.622138428881E-01 A.U. after 18 cycles NFock= 17 Conv=0.97D-08 -V/T= 0.9982 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006150744 0.000807976 -0.001632034 2 6 -0.009817785 -0.004952723 0.000537465 3 6 0.021631966 -0.005430435 -0.002917203 4 6 -0.004802263 0.019415521 -0.000990250 5 6 -0.007072696 -0.004594761 0.002113853 6 6 0.003771832 0.004178815 -0.001790446 7 1 0.000098508 0.010126469 0.003451746 8 1 0.000041438 -0.000443662 0.000414150 9 1 -0.000205867 -0.000249735 0.000438208 10 6 -0.024609614 -0.028501590 0.004709098 11 6 0.007826746 -0.004029004 -0.005820361 12 1 0.000027748 -0.000279550 -0.000134308 13 1 -0.000388972 0.000158980 -0.000056283 14 1 0.000707070 -0.003355018 -0.003291176 15 16 0.031044098 0.013316773 -0.056097013 16 8 -0.010639525 0.001418350 0.009046577 17 1 -0.001107293 -0.003371756 0.003647937 18 1 0.002515747 0.007915450 -0.008905738 19 8 -0.015171884 -0.002130098 0.057275780 ------------------------------------------------------------------- Cartesian Forces: Max 0.057275780 RMS 0.013919413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057739552 RMS 0.007147072 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.96D-02 DEPred=-1.72D-02 R= 1.72D+00 TightC=F SS= 1.41D+00 RLast= 6.13D-01 DXNew= 1.4270D+00 1.8384D+00 Trust test= 1.72D+00 RLast= 6.13D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01805 0.01819 0.01829 0.02009 0.02018 Eigenvalues --- 0.02121 0.02153 0.02199 0.02284 0.02390 Eigenvalues --- 0.04586 0.05589 0.06549 0.07629 0.07864 Eigenvalues --- 0.08509 0.12137 0.12670 0.12978 0.13531 Eigenvalues --- 0.15998 0.15999 0.16000 0.16021 0.20931 Eigenvalues --- 0.21999 0.22472 0.22772 0.24305 0.24719 Eigenvalues --- 0.29077 0.33598 0.33653 0.33677 0.33685 Eigenvalues --- 0.36712 0.37220 0.37232 0.37481 0.39128 Eigenvalues --- 0.39853 0.40513 0.41831 0.42509 0.44516 Eigenvalues --- 0.48380 0.49123 0.50255 0.51180 0.67710 Eigenvalues --- 1.17177 RFO step: Lambda=-1.02498862D-02 EMin= 1.80456735D-02 Quartic linear search produced a step of 0.29491. Iteration 1 RMS(Cart)= 0.02624670 RMS(Int)= 0.00111982 Iteration 2 RMS(Cart)= 0.00111785 RMS(Int)= 0.00055459 Iteration 3 RMS(Cart)= 0.00000227 RMS(Int)= 0.00055459 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64574 -0.00581 0.00570 -0.01618 -0.01043 2.63531 R2 2.64471 0.00102 0.00052 -0.00093 -0.00030 2.64441 R3 2.05463 0.00048 -0.00191 0.00143 -0.00048 2.05415 R4 2.65261 0.00511 0.00174 0.01254 0.01421 2.66683 R5 2.05691 0.00017 -0.00084 -0.00052 -0.00136 2.05555 R6 2.62179 0.01072 -0.01353 0.04014 0.02639 2.64818 R7 2.85706 -0.01125 -0.00974 -0.01182 -0.02174 2.83532 R8 2.65668 0.00313 0.00218 0.00610 0.00823 2.66492 R9 2.85514 -0.00767 -0.00670 -0.00677 -0.01338 2.84176 R10 2.64423 -0.00524 0.00532 -0.01501 -0.00963 2.63460 R11 2.06108 -0.00023 -0.00056 -0.00195 -0.00250 2.05858 R12 2.05434 0.00038 -0.00184 0.00097 -0.00088 2.05346 R13 2.15335 -0.01034 -0.00807 -0.01839 -0.02647 2.12688 R14 3.33378 0.01167 0.04309 0.00790 0.05097 3.38475 R15 2.13271 -0.00849 -0.00615 -0.01406 -0.02021 2.11250 R16 2.11695 -0.00474 0.00334 -0.01099 -0.00766 2.10929 R17 2.71338 -0.00684 -0.00510 -0.00693 -0.01183 2.70155 R18 2.11205 -0.00387 0.00258 -0.00760 -0.00502 2.10703 R19 3.13103 0.00290 0.03362 -0.00071 0.03293 3.16396 R20 2.89764 -0.05774 -0.06555 -0.07270 -0.13825 2.75939 A1 2.08632 0.00228 -0.00047 0.00727 0.00682 2.09314 A2 2.09821 -0.00140 -0.00303 -0.00374 -0.00678 2.09143 A3 2.09864 -0.00088 0.00350 -0.00353 -0.00004 2.09860 A4 2.10637 -0.00024 -0.00163 0.00068 -0.00111 2.10527 A5 2.08435 -0.00031 -0.00454 -0.00061 -0.00508 2.07927 A6 2.09227 0.00056 0.00614 0.00012 0.00632 2.09859 A7 2.09384 -0.00264 0.00172 -0.01025 -0.00841 2.08543 A8 2.03428 0.00276 -0.00754 0.01072 0.00378 2.03806 A9 2.15487 -0.00012 0.00581 -0.00008 0.00482 2.15969 A10 2.08245 -0.00116 0.00403 -0.00372 0.00037 2.08282 A11 2.19557 -0.00211 0.00184 -0.00806 -0.00706 2.18851 A12 2.00329 0.00333 -0.00606 0.01318 0.00768 2.01097 A13 2.11229 -0.00049 -0.00240 -0.00083 -0.00337 2.10892 A14 2.09065 0.00031 0.00644 -0.00185 0.00466 2.09530 A15 2.08024 0.00018 -0.00403 0.00269 -0.00128 2.07896 A16 2.08442 0.00226 -0.00135 0.00716 0.00583 2.09025 A17 2.09985 -0.00095 0.00377 -0.00387 -0.00012 2.09974 A18 2.09889 -0.00131 -0.00242 -0.00326 -0.00569 2.09320 A19 1.87544 0.00155 0.00059 0.01117 0.01255 1.88799 A20 2.04230 0.00140 0.00813 -0.00619 0.00146 2.04376 A21 1.85262 0.00516 0.00386 0.04288 0.04609 1.89871 A22 1.91956 -0.00187 -0.00442 -0.00587 -0.01089 1.90867 A23 1.78711 0.00213 -0.00357 0.01757 0.01280 1.79991 A24 1.96733 -0.00782 -0.00553 -0.05339 -0.05832 1.90900 A25 1.93527 -0.00034 0.01611 -0.01225 0.00336 1.93863 A26 2.02710 0.00509 -0.00695 0.01335 0.00584 2.03294 A27 1.97150 -0.00480 0.00371 -0.02110 -0.01727 1.95423 A28 1.79526 -0.00189 -0.01457 -0.00292 -0.01675 1.77851 A29 1.90851 0.00115 0.00822 -0.00188 0.00580 1.91431 A30 1.81387 0.00111 -0.00748 0.02794 0.02028 1.83415 A31 1.84415 -0.00273 -0.04162 0.01248 -0.02865 1.81549 A32 1.99056 -0.01909 0.03425 -0.07266 -0.03694 1.95362 A33 1.88348 0.00556 0.06536 0.01455 0.07969 1.96317 A34 2.21219 -0.00007 0.01870 -0.01599 0.00100 2.21320 D1 -0.00932 0.00020 0.00007 0.00932 0.00929 -0.00004 D2 -3.13003 -0.00017 0.00161 -0.00154 -0.00002 -3.13004 D3 3.12615 0.00027 -0.00124 0.01039 0.00912 3.13527 D4 0.00545 -0.00010 0.00030 -0.00047 -0.00018 0.00526 D5 -0.01480 -0.00001 -0.00161 0.00013 -0.00147 -0.01626 D6 3.13399 -0.00017 -0.00259 -0.00441 -0.00695 3.12704 D7 3.13292 -0.00008 -0.00030 -0.00094 -0.00127 3.13165 D8 -0.00148 -0.00023 -0.00128 -0.00548 -0.00675 -0.00824 D9 0.03618 -0.00037 0.00279 -0.01270 -0.00970 0.02648 D10 -3.12577 -0.00008 0.00215 0.00782 0.00963 -3.11614 D11 -3.12640 -0.00001 0.00115 -0.00181 -0.00043 -3.12683 D12 -0.00517 0.00028 0.00051 0.01871 0.01890 0.01374 D13 -0.03806 0.00019 -0.00397 0.00595 0.00187 -0.03618 D14 3.03420 0.00132 -0.00814 0.03254 0.02378 3.05798 D15 3.12537 -0.00015 -0.00314 -0.01617 -0.01886 3.10651 D16 -0.08556 0.00097 -0.00730 0.01042 0.00305 -0.08251 D17 0.83003 0.00109 -0.01912 -0.01340 -0.03267 0.79737 D18 2.99815 0.00090 -0.01870 -0.01649 -0.03573 2.96242 D19 -1.07206 -0.00418 -0.01701 -0.05637 -0.07412 -1.14618 D20 -2.33270 0.00136 -0.01984 0.00778 -0.01260 -2.34530 D21 -0.16459 0.00117 -0.01942 0.00470 -0.01566 -0.18025 D22 2.04839 -0.00391 -0.01773 -0.03518 -0.05405 1.99434 D23 0.01399 0.00013 0.00236 0.00400 0.00627 0.02026 D24 -3.13256 0.00029 0.00348 0.00662 0.01003 -3.12253 D25 -3.06568 -0.00068 0.00586 -0.01900 -0.01292 -3.07860 D26 0.07096 -0.00052 0.00699 -0.01638 -0.00916 0.06179 D27 -1.98864 -0.00145 0.01831 -0.02479 -0.00560 -1.99424 D28 0.05189 -0.00073 0.00692 -0.02867 -0.02101 0.03089 D29 2.14527 0.00081 -0.00573 0.00238 -0.00311 2.14216 D30 1.08637 -0.00052 0.01458 0.00020 0.01527 1.10165 D31 3.12690 0.00020 0.00319 -0.00369 -0.00013 3.12678 D32 -1.06290 0.00174 -0.00946 0.02737 0.01777 -1.04514 D33 0.01261 -0.00021 0.00046 -0.00702 -0.00645 0.00615 D34 -3.13617 -0.00005 0.00148 -0.00248 -0.00097 -3.13714 D35 -3.12406 -0.00037 -0.00071 -0.00960 -0.01019 -3.13425 D36 0.01035 -0.00021 0.00031 -0.00506 -0.00471 0.00564 D37 0.37709 -0.00327 0.03235 0.00277 0.03341 0.41050 D38 -1.68864 0.00237 -0.04154 0.01731 -0.02488 -1.71351 D39 2.52268 -0.00167 0.03566 0.00824 0.04236 2.56504 D40 0.45695 0.00397 -0.03824 0.02279 -0.01593 0.44102 D41 -1.77836 -0.00473 0.02502 -0.00470 0.01947 -1.75889 D42 2.43910 0.00091 -0.04887 0.00984 -0.03882 2.40028 D43 0.26893 -0.00149 0.02626 0.03118 0.05833 0.32727 D44 2.38584 -0.00040 0.03180 0.02134 0.05386 2.43970 D45 -1.90765 0.00055 0.03213 0.02826 0.06104 -1.84661 D46 -0.45561 0.00419 -0.03982 -0.02008 -0.05883 -0.51444 D47 1.68024 -0.01689 0.01562 -0.09102 -0.07703 1.60322 Item Value Threshold Converged? Maximum Force 0.057740 0.000450 NO RMS Force 0.007147 0.000300 NO Maximum Displacement 0.133557 0.001800 NO RMS Displacement 0.025820 0.001200 NO Predicted change in Energy=-6.991729D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.926165 -0.506868 1.258620 2 6 0 -3.553660 -0.537384 1.013565 3 6 0 -2.883321 0.608345 0.534502 4 6 0 -3.601825 1.794784 0.334699 5 6 0 -4.991430 1.809700 0.574439 6 6 0 -5.650387 0.668302 1.029082 7 1 0 -1.247615 -0.490082 -0.295706 8 1 0 -5.430520 -1.398622 1.621925 9 1 0 -3.005313 -1.460828 1.186116 10 6 0 -1.413215 0.469517 0.268643 11 6 0 -3.007406 3.115148 -0.071137 12 1 0 -5.564363 2.720750 0.405835 13 1 0 -6.722353 0.695008 1.205076 14 1 0 -3.117787 3.871880 0.741916 15 16 0 -0.610436 1.814945 -0.599412 16 8 0 -1.596833 3.134895 -0.302740 17 1 0 -3.461469 3.505553 -1.011679 18 1 0 -0.887561 0.287731 1.238340 19 8 0 -0.466105 1.535028 -2.025251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394544 0.000000 3 C 2.437470 1.411224 0.000000 4 C 2.811603 2.429442 1.401359 0.000000 5 C 2.416372 2.787260 2.426720 1.410213 0.000000 6 C 1.399360 2.418716 2.811558 2.438799 1.394172 7 H 3.993488 2.652220 2.138065 3.340708 4.479096 8 H 1.087010 2.152774 3.420326 3.898579 3.403434 9 H 2.145919 1.087753 2.172778 3.417565 3.874941 10 C 3.778121 2.479973 1.500389 2.559435 3.833174 11 C 4.309163 3.849151 2.581909 1.503794 2.461161 12 H 3.398832 3.876558 3.415669 2.171181 1.089353 13 H 2.161866 3.405302 3.898121 3.421222 2.153216 14 H 4.765568 4.439075 3.278514 2.171277 2.791267 15 S 5.241051 4.098501 2.812054 3.133907 4.535533 16 O 5.175397 4.364340 2.956261 2.494438 3.748183 17 H 4.837263 4.522771 3.334478 2.181551 2.780732 18 H 4.116080 2.799896 2.140383 3.233420 4.427064 19 O 5.902989 4.802321 3.640605 3.933138 5.226126 6 7 8 9 10 6 C 0.000000 7 H 4.741447 0.000000 8 H 2.161476 4.690357 0.000000 9 H 3.399157 2.495526 2.464838 0.000000 10 C 4.309456 1.125497 4.632500 2.665102 0.000000 11 C 3.766018 4.018082 5.395559 4.745550 3.107452 12 H 2.146714 5.425488 4.297210 4.964189 4.724288 13 H 1.086645 5.799099 2.495172 4.297019 5.395804 14 H 4.093830 4.858077 5.822486 5.352358 3.834791 15 S 5.419215 2.410681 6.204398 4.433310 1.791130 16 O 4.928401 3.641766 6.241336 5.032016 2.732111 17 H 4.123841 4.623729 5.904572 5.450076 3.879701 18 H 4.782586 1.757249 4.861008 2.746827 1.117886 19 O 6.079222 2.775456 6.823020 5.073028 2.700792 11 12 13 14 15 11 C 0.000000 12 H 2.630795 0.000000 13 H 4.613744 2.466446 0.000000 14 H 1.116191 2.724662 4.827000 0.000000 15 S 2.777600 5.135406 6.470391 3.509551 0.000000 16 O 1.429597 4.051529 5.873459 1.986896 1.674294 17 H 1.114993 2.654699 4.842162 1.824119 3.340136 18 H 3.768655 5.337145 5.849083 4.250467 2.405517 19 O 3.574010 5.771338 7.090930 4.488820 1.460206 16 17 18 19 16 O 0.000000 17 H 2.029002 0.000000 18 H 3.314263 4.694887 0.000000 19 O 2.608670 3.725923 3.519147 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.999310 -0.939762 0.097082 2 6 0 1.732966 -1.476594 -0.133000 3 6 0 0.596403 -0.641555 -0.182862 4 6 0 0.750495 0.742975 -0.030742 5 6 0 2.034465 1.272560 0.213512 6 6 0 3.150159 0.439250 0.280871 7 1 0 -0.782794 -2.208993 0.277873 8 1 0 3.865197 -1.595574 0.138789 9 1 0 1.629146 -2.551511 -0.263309 10 6 0 -0.726998 -1.313712 -0.401908 11 6 0 -0.348285 1.761232 -0.162008 12 1 0 2.164980 2.345252 0.351312 13 1 0 4.132169 0.862525 0.473985 14 1 0 -0.175596 2.427012 -1.041096 15 16 0 -2.196300 -0.312244 -0.186591 16 8 0 -1.658251 1.254650 -0.428677 17 1 0 -0.457806 2.377991 0.760393 18 1 0 -0.734888 -1.769175 -1.422771 19 8 0 -2.795586 -0.499399 1.131752 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2102157 0.6937114 0.5673341 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.5104207888 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\endo product min pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.006942 -0.001644 0.001905 Ang= -0.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.705024809237E-01 A.U. after 17 cycles NFock= 16 Conv=0.77D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002750734 -0.000300132 -0.000578041 2 6 -0.003295582 0.001635170 -0.001313959 3 6 0.007324465 0.000362414 -0.001926287 4 6 -0.001981926 0.003314179 0.002040424 5 6 0.000158348 -0.002997443 0.000545845 6 6 0.000968849 0.002092015 -0.000897790 7 1 0.000364748 0.005245752 0.000855018 8 1 -0.000811453 -0.000637159 0.000475464 9 1 0.001010946 0.000164963 -0.000115962 10 6 -0.014920906 -0.015756686 0.002664420 11 6 0.006632735 -0.002551140 -0.005298965 12 1 0.000542835 0.000587024 -0.000196815 13 1 -0.000963945 -0.000324115 0.000340531 14 1 -0.001128601 -0.001319207 -0.001494144 15 16 0.015554499 0.016865001 -0.001972301 16 8 -0.002724207 -0.004389740 0.004033547 17 1 -0.000413342 -0.001689374 0.002259006 18 1 0.000101663 0.004596742 -0.003597008 19 8 -0.009169861 -0.004898265 0.004177017 ------------------------------------------------------------------- Cartesian Forces: Max 0.016865001 RMS 0.005044707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012410214 RMS 0.002579876 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -8.29D-03 DEPred=-6.99D-03 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.86D-01 DXNew= 2.4000D+00 8.5697D-01 Trust test= 1.19D+00 RLast= 2.86D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01790 0.01817 0.01824 0.02011 0.02017 Eigenvalues --- 0.02119 0.02151 0.02196 0.02284 0.02366 Eigenvalues --- 0.04469 0.05497 0.06589 0.07777 0.08146 Eigenvalues --- 0.09267 0.12007 0.12616 0.12895 0.13256 Eigenvalues --- 0.15999 0.16000 0.16000 0.16054 0.20650 Eigenvalues --- 0.22000 0.22369 0.22789 0.24065 0.24672 Eigenvalues --- 0.24900 0.33618 0.33654 0.33676 0.33685 Eigenvalues --- 0.36534 0.36955 0.37233 0.37261 0.37867 Eigenvalues --- 0.39845 0.40386 0.41451 0.42173 0.42632 Eigenvalues --- 0.48431 0.49096 0.50124 0.52986 0.69254 Eigenvalues --- 1.16900 RFO step: Lambda=-2.95423061D-03 EMin= 1.78957142D-02 Quartic linear search produced a step of 0.22505. Iteration 1 RMS(Cart)= 0.02449894 RMS(Int)= 0.00091539 Iteration 2 RMS(Cart)= 0.00080526 RMS(Int)= 0.00023195 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00023195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63531 -0.00168 -0.00235 -0.00288 -0.00523 2.63008 R2 2.64441 0.00044 -0.00007 0.00138 0.00130 2.64571 R3 2.05415 0.00106 -0.00011 0.00362 0.00352 2.05767 R4 2.66683 -0.00123 0.00320 -0.00445 -0.00125 2.66558 R5 2.05555 0.00035 -0.00031 0.00113 0.00082 2.05638 R6 2.64818 -0.00231 0.00594 -0.00578 0.00012 2.64830 R7 2.83532 -0.00766 -0.00489 -0.01154 -0.01643 2.81889 R8 2.66492 -0.00100 0.00185 -0.00361 -0.00176 2.66316 R9 2.84176 -0.00306 -0.00301 -0.00194 -0.00499 2.83677 R10 2.63460 -0.00145 -0.00217 -0.00234 -0.00451 2.63009 R11 2.05858 0.00024 -0.00056 0.00080 0.00024 2.05882 R12 2.05346 0.00100 -0.00020 0.00341 0.00322 2.05668 R13 2.12688 -0.00485 -0.00596 -0.00759 -0.01355 2.11334 R14 3.38475 0.00694 0.01147 0.00416 0.01570 3.40044 R15 2.11250 -0.00382 -0.00455 -0.00524 -0.00978 2.10272 R16 2.10929 -0.00187 -0.00172 -0.00358 -0.00531 2.10399 R17 2.70155 -0.00399 -0.00266 -0.00584 -0.00850 2.69304 R18 2.10703 -0.00233 -0.00113 -0.00495 -0.00608 2.10095 R19 3.16396 -0.00481 0.00741 -0.00898 -0.00158 3.16238 R20 2.75939 -0.00405 -0.03111 0.01486 -0.01626 2.74313 A1 2.09314 -0.00054 0.00153 -0.00285 -0.00133 2.09181 A2 2.09143 0.00068 -0.00153 0.00503 0.00351 2.09494 A3 2.09860 -0.00013 -0.00001 -0.00218 -0.00218 2.09642 A4 2.10527 0.00085 -0.00025 0.00506 0.00480 2.11006 A5 2.07927 0.00057 -0.00114 0.00560 0.00446 2.08373 A6 2.09859 -0.00141 0.00142 -0.01063 -0.00922 2.08937 A7 2.08543 -0.00033 -0.00189 -0.00248 -0.00438 2.08105 A8 2.03806 0.00039 0.00085 0.00123 0.00206 2.04012 A9 2.15969 -0.00006 0.00109 0.00126 0.00217 2.16187 A10 2.08282 0.00017 0.00008 0.00028 0.00036 2.08318 A11 2.18851 -0.00135 -0.00159 -0.00568 -0.00753 2.18098 A12 2.01097 0.00122 0.00173 0.00613 0.00784 2.01881 A13 2.10892 0.00048 -0.00076 0.00335 0.00258 2.11150 A14 2.09530 -0.00105 0.00105 -0.00820 -0.00715 2.08815 A15 2.07896 0.00057 -0.00029 0.00485 0.00457 2.08353 A16 2.09025 -0.00062 0.00131 -0.00318 -0.00188 2.08837 A17 2.09974 -0.00009 -0.00003 -0.00188 -0.00191 2.09783 A18 2.09320 0.00071 -0.00128 0.00506 0.00378 2.09698 A19 1.88799 0.00058 0.00282 0.00166 0.00448 1.89247 A20 2.04376 0.00129 0.00033 0.00226 0.00275 2.04650 A21 1.89871 0.00203 0.01037 0.01455 0.02468 1.92339 A22 1.90867 -0.00143 -0.00245 -0.01165 -0.01435 1.89432 A23 1.79991 0.00160 0.00288 0.01570 0.01793 1.81784 A24 1.90900 -0.00396 -0.01313 -0.02039 -0.03340 1.87560 A25 1.93863 -0.00096 0.00076 -0.01017 -0.00951 1.92911 A26 2.03294 0.00365 0.00131 0.01059 0.01180 2.04474 A27 1.95423 -0.00274 -0.00389 -0.01012 -0.01407 1.94016 A28 1.77851 -0.00032 -0.00377 0.00648 0.00279 1.78129 A29 1.91431 0.00034 0.00131 -0.00513 -0.00400 1.91031 A30 1.83415 0.00026 0.00456 0.01000 0.01464 1.84879 A31 1.81549 -0.00164 -0.00645 0.00199 -0.00483 1.81066 A32 1.95362 -0.01241 -0.00831 -0.05816 -0.06682 1.88680 A33 1.96317 0.00198 0.01793 -0.02165 -0.00536 1.95781 A34 2.21320 -0.00075 0.00023 -0.01081 -0.01079 2.20241 D1 -0.00004 0.00016 0.00209 0.00357 0.00566 0.00562 D2 -3.13004 -0.00005 0.00000 0.00103 0.00102 -3.12902 D3 3.13527 0.00021 0.00205 0.00408 0.00613 3.14140 D4 0.00526 -0.00001 -0.00004 0.00154 0.00149 0.00675 D5 -0.01626 0.00009 -0.00033 0.00230 0.00196 -0.01430 D6 3.12704 -0.00002 -0.00156 0.00104 -0.00053 3.12652 D7 3.13165 0.00005 -0.00029 0.00176 0.00146 3.13311 D8 -0.00824 -0.00007 -0.00152 0.00050 -0.00102 -0.00926 D9 0.02648 -0.00032 -0.00218 -0.00746 -0.00957 0.01691 D10 -3.11614 0.00003 0.00217 0.00731 0.00943 -3.10672 D11 -3.12683 -0.00009 -0.00010 -0.00478 -0.00482 -3.13165 D12 0.01374 0.00025 0.00425 0.00998 0.01417 0.02791 D13 -0.03618 0.00023 0.00042 0.00549 0.00582 -0.03036 D14 3.05798 0.00113 0.00535 0.02521 0.03028 3.08826 D15 3.10651 -0.00014 -0.00424 -0.01036 -0.01458 3.09193 D16 -0.08251 0.00076 0.00069 0.00937 0.00987 -0.07264 D17 0.79737 0.00115 -0.00735 0.00621 -0.00112 0.79625 D18 2.96242 0.00067 -0.00804 -0.00640 -0.01464 2.94777 D19 -1.14618 -0.00198 -0.01668 -0.01992 -0.03693 -1.18311 D20 -2.34530 0.00151 -0.00284 0.02166 0.01884 -2.32646 D21 -0.18025 0.00103 -0.00352 0.00905 0.00531 -0.17493 D22 1.99434 -0.00162 -0.01216 -0.00447 -0.01697 1.97737 D23 0.02026 0.00003 0.00141 0.00037 0.00181 0.02207 D24 -3.12253 0.00011 0.00226 -0.00008 0.00221 -3.12033 D25 -3.07860 -0.00072 -0.00291 -0.01710 -0.02003 -3.09863 D26 0.06179 -0.00064 -0.00206 -0.01755 -0.01964 0.04216 D27 -1.99424 -0.00192 -0.00126 -0.03434 -0.03544 -2.02969 D28 0.03089 -0.00059 -0.00473 -0.02633 -0.03101 -0.00012 D29 2.14216 0.00031 -0.00070 -0.01295 -0.01371 2.12845 D30 1.10165 -0.00107 0.00344 -0.01546 -0.01196 1.08969 D31 3.12678 0.00025 -0.00003 -0.00745 -0.00752 3.11925 D32 -1.04514 0.00116 0.00400 0.00594 0.00978 -1.03536 D33 0.00615 -0.00018 -0.00145 -0.00425 -0.00570 0.00045 D34 -3.13714 -0.00007 -0.00022 -0.00300 -0.00322 -3.14037 D35 -3.13425 -0.00026 -0.00229 -0.00379 -0.00609 -3.14033 D36 0.00564 -0.00015 -0.00106 -0.00255 -0.00361 0.00203 D37 0.41050 -0.00206 0.00752 -0.00719 0.00051 0.41101 D38 -1.71351 0.00331 -0.00560 0.04921 0.04306 -1.67045 D39 2.56504 -0.00150 0.00953 -0.01307 -0.00344 2.56159 D40 0.44102 0.00387 -0.00359 0.04333 0.03912 0.48014 D41 -1.75889 -0.00243 0.00438 -0.01129 -0.00656 -1.76546 D42 2.40028 0.00294 -0.00874 0.04512 0.03600 2.43627 D43 0.32727 -0.00084 0.01313 0.02380 0.03707 0.36434 D44 2.43970 -0.00026 0.01212 0.02151 0.03369 2.47339 D45 -1.84661 0.00008 0.01374 0.02197 0.03568 -1.81093 D46 -0.51444 0.00322 -0.01324 -0.00601 -0.01912 -0.53356 D47 1.60322 -0.01179 -0.01733 -0.08698 -0.10463 1.49859 Item Value Threshold Converged? Maximum Force 0.012410 0.000450 NO RMS Force 0.002580 0.000300 NO Maximum Displacement 0.177666 0.001800 NO RMS Displacement 0.024626 0.001200 NO Predicted change in Energy=-1.899371D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.923846 -0.507700 1.246260 2 6 0 -3.552858 -0.534440 1.008108 3 6 0 -2.874978 0.614006 0.548498 4 6 0 -3.594571 1.800152 0.350436 5 6 0 -4.985175 1.810972 0.578864 6 6 0 -5.647238 0.669878 1.022310 7 1 0 -1.251295 -0.471039 -0.298244 8 1 0 -5.432931 -1.402573 1.600768 9 1 0 -3.000027 -1.457042 1.173442 10 6 0 -1.414656 0.472807 0.278929 11 6 0 -2.994552 3.110151 -0.070686 12 1 0 -5.552341 2.725199 0.407180 13 1 0 -6.721824 0.693095 1.193270 14 1 0 -3.126770 3.874809 0.727710 15 16 0 -0.602856 1.822901 -0.590671 16 8 0 -1.585723 3.141915 -0.283047 17 1 0 -3.453707 3.477022 -1.014418 18 1 0 -0.862295 0.308721 1.230819 19 8 0 -0.560121 1.488968 -2.002695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391776 0.000000 3 C 2.437818 1.410563 0.000000 4 C 2.809921 2.425817 1.401423 0.000000 5 C 2.413591 2.781499 2.426228 1.409282 0.000000 6 C 1.400050 2.415991 2.813014 2.437699 1.391785 7 H 3.984277 2.647218 2.128530 3.327166 4.463043 8 H 1.088871 2.153968 3.423008 3.898762 3.401712 9 H 2.146539 1.088187 2.166894 3.411764 3.869657 10 C 3.769820 2.473490 1.491692 2.553230 3.824820 11 C 4.306434 3.841685 2.574573 1.501154 2.464216 12 H 3.398632 3.870955 3.412533 2.166055 1.089479 13 H 2.162739 3.403450 3.901309 3.422814 2.154784 14 H 4.764952 4.438654 3.275417 2.159948 2.781232 15 S 5.241849 4.100690 2.814547 3.136329 4.535711 16 O 5.177020 4.364892 2.957020 2.497418 3.751076 17 H 4.811444 4.493581 3.312778 2.166694 2.767610 18 H 4.142822 2.828365 2.147010 3.234929 4.436208 19 O 5.795213 4.702721 3.554252 3.852525 5.133151 6 7 8 9 10 6 C 0.000000 7 H 4.729679 0.000000 8 H 2.162312 4.686158 0.000000 9 H 3.399170 2.489201 2.470748 0.000000 10 C 4.301884 1.118329 4.627185 2.652899 0.000000 11 C 3.766473 3.989441 5.394824 4.733617 3.094169 12 H 2.147495 5.404864 4.298536 4.959093 4.712765 13 H 1.088348 5.788480 2.493817 4.298285 5.389859 14 H 4.087925 4.843178 5.825064 5.351950 3.834886 15 S 5.420052 2.401697 6.207714 4.429057 1.799438 16 O 4.930601 3.628430 6.245169 5.027128 2.732986 17 H 4.103645 4.577194 5.879369 5.416414 3.854320 18 H 4.803081 1.759937 4.894497 2.773285 1.112709 19 O 5.974975 2.687844 6.714926 4.971917 2.639814 11 12 13 14 15 11 C 0.000000 12 H 2.630367 0.000000 13 H 4.618691 2.472868 0.000000 14 H 1.113383 2.703283 4.823325 0.000000 15 S 2.765430 5.129059 6.473073 3.509786 0.000000 16 O 1.425098 4.047730 5.878415 1.983327 1.673457 17 H 1.111777 2.643945 4.827497 1.816627 3.323106 18 H 3.753457 5.339876 5.872242 4.254168 2.382829 19 O 3.505330 5.679614 6.986715 4.442413 1.451603 16 17 18 19 16 O 0.000000 17 H 2.033855 0.000000 18 H 3.292738 4.668472 0.000000 19 O 2.596398 3.647175 3.455417 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.989372 -0.935773 0.093553 2 6 0 1.725646 -1.470010 -0.140177 3 6 0 0.587787 -0.638622 -0.201486 4 6 0 0.742043 0.745364 -0.044090 5 6 0 2.024005 1.273354 0.208644 6 6 0 3.139518 0.443950 0.277837 7 1 0 -0.787266 -2.192376 0.273613 8 1 0 3.858131 -1.590677 0.138256 9 1 0 1.616010 -2.544772 -0.270634 10 6 0 -0.727781 -1.309911 -0.410767 11 6 0 -0.366417 1.752055 -0.150646 12 1 0 2.146204 2.346482 0.351569 13 1 0 4.123125 0.866061 0.474915 14 1 0 -0.188390 2.439567 -1.008116 15 16 0 -2.207591 -0.311054 -0.186223 16 8 0 -1.671622 1.254821 -0.433670 17 1 0 -0.461924 2.344479 0.785281 18 1 0 -0.775327 -1.752695 -1.430475 19 8 0 -2.690145 -0.517527 1.167165 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2032226 0.7014929 0.5739657 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3026679124 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\endo product min pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.001691 -0.002878 -0.001354 Ang= -0.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.730543737095E-01 A.U. after 17 cycles NFock= 16 Conv=0.39D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000327470 -0.000852569 0.000187971 2 6 -0.000958640 -0.000206351 -0.000048865 3 6 0.002634192 0.001269279 -0.002049776 4 6 0.000068299 -0.000057418 0.001160046 5 6 -0.000005263 -0.000304141 0.000341294 6 6 -0.000566157 0.000625653 -0.000188741 7 1 0.000798679 0.001807011 -0.000308308 8 1 -0.000222124 -0.000006417 0.000042431 9 1 0.000494713 -0.000292644 0.000032246 10 6 -0.006674376 -0.008875216 0.004531742 11 6 0.002729770 -0.001139090 -0.003547296 12 1 -0.000048534 0.000449996 -0.000022036 13 1 -0.000088479 -0.000138577 0.000110096 14 1 -0.000626916 0.000531377 -0.000325841 15 16 0.006862191 0.013458718 0.002564005 16 8 0.000270084 -0.003902825 0.004441665 17 1 0.000181197 -0.000490412 0.000037674 18 1 -0.001064244 0.001722005 -0.000347756 19 8 -0.004111860 -0.003598379 -0.006610552 ------------------------------------------------------------------- Cartesian Forces: Max 0.013458718 RMS 0.003064715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007528600 RMS 0.001468918 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 DE= -2.55D-03 DEPred=-1.90D-03 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 1.92D-01 DXNew= 2.4000D+00 5.7464D-01 Trust test= 1.34D+00 RLast= 1.92D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01709 0.01820 0.01835 0.02012 0.02020 Eigenvalues --- 0.02121 0.02152 0.02165 0.02235 0.02290 Eigenvalues --- 0.04003 0.05224 0.06503 0.07713 0.08039 Eigenvalues --- 0.08352 0.11969 0.12725 0.12936 0.13206 Eigenvalues --- 0.16000 0.16000 0.16002 0.16057 0.20586 Eigenvalues --- 0.22000 0.22289 0.22745 0.23439 0.24484 Eigenvalues --- 0.24773 0.33626 0.33654 0.33685 0.33706 Eigenvalues --- 0.36626 0.36931 0.37233 0.37247 0.38280 Eigenvalues --- 0.39892 0.40332 0.41622 0.42189 0.43040 Eigenvalues --- 0.48433 0.48889 0.50137 0.53253 0.77884 Eigenvalues --- 1.16652 RFO step: Lambda=-7.65039096D-04 EMin= 1.70918520D-02 Quartic linear search produced a step of 0.63300. Iteration 1 RMS(Cart)= 0.02274466 RMS(Int)= 0.00083429 Iteration 2 RMS(Cart)= 0.00072875 RMS(Int)= 0.00031274 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00031274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63008 0.00026 -0.00331 0.00171 -0.00159 2.62849 R2 2.64571 0.00077 0.00083 0.00242 0.00326 2.64897 R3 2.05767 0.00012 0.00223 -0.00092 0.00131 2.05898 R4 2.66558 0.00093 -0.00079 0.00603 0.00523 2.67081 R5 2.05638 0.00050 0.00052 0.00182 0.00234 2.05872 R6 2.64830 -0.00114 0.00008 0.00156 0.00158 2.64988 R7 2.81889 -0.00265 -0.01040 0.00009 -0.01027 2.80862 R8 2.66316 0.00041 -0.00111 0.00319 0.00207 2.66522 R9 2.83677 -0.00016 -0.00316 0.00208 -0.00117 2.83560 R10 2.63009 0.00031 -0.00286 0.00155 -0.00130 2.62879 R11 2.05882 0.00041 0.00015 0.00145 0.00160 2.06042 R12 2.05668 0.00010 0.00204 -0.00095 0.00108 2.05776 R13 2.11334 -0.00125 -0.00857 0.00047 -0.00810 2.10523 R14 3.40044 0.00753 0.00994 0.00879 0.01885 3.41929 R15 2.10272 -0.00108 -0.00619 -0.00015 -0.00634 2.09638 R16 2.10399 0.00021 -0.00336 0.00254 -0.00082 2.10317 R17 2.69304 -0.00191 -0.00538 -0.00294 -0.00837 2.68468 R18 2.10095 -0.00027 -0.00385 0.00145 -0.00240 2.09856 R19 3.16238 -0.00403 -0.00100 -0.00308 -0.00410 3.15828 R20 2.74313 0.00714 -0.01029 0.01718 0.00689 2.75002 A1 2.09181 -0.00028 -0.00084 0.00043 -0.00041 2.09140 A2 2.09494 0.00034 0.00222 0.00025 0.00248 2.09742 A3 2.09642 -0.00006 -0.00138 -0.00068 -0.00206 2.09436 A4 2.11006 0.00013 0.00304 -0.00077 0.00225 2.11231 A5 2.08373 0.00022 0.00282 -0.00030 0.00253 2.08626 A6 2.08937 -0.00035 -0.00583 0.00106 -0.00476 2.08461 A7 2.08105 0.00000 -0.00277 -0.00072 -0.00351 2.07754 A8 2.04012 0.00025 0.00130 0.00101 0.00234 2.04246 A9 2.16187 -0.00025 0.00138 -0.00020 0.00102 2.16289 A10 2.08318 0.00022 0.00023 0.00115 0.00141 2.08460 A11 2.18098 -0.00041 -0.00477 -0.00194 -0.00706 2.17392 A12 2.01881 0.00019 0.00497 0.00077 0.00583 2.02464 A13 2.11150 0.00012 0.00163 -0.00094 0.00067 2.11217 A14 2.08815 -0.00024 -0.00453 0.00136 -0.00315 2.08500 A15 2.08353 0.00012 0.00289 -0.00042 0.00248 2.08602 A16 2.08837 -0.00018 -0.00119 0.00088 -0.00032 2.08806 A17 2.09783 -0.00008 -0.00121 -0.00070 -0.00190 2.09593 A18 2.09698 0.00025 0.00240 -0.00018 0.00222 2.09920 A19 1.89247 0.00067 0.00284 0.00273 0.00551 1.89799 A20 2.04650 -0.00003 0.00174 -0.00080 0.00108 2.04758 A21 1.92339 0.00010 0.01562 -0.00318 0.01221 1.93561 A22 1.89432 -0.00103 -0.00908 -0.01146 -0.02081 1.87351 A23 1.81784 0.00076 0.01135 0.00649 0.01737 1.83521 A24 1.87560 -0.00039 -0.02114 0.00697 -0.01404 1.86156 A25 1.92911 -0.00035 -0.00602 0.00221 -0.00388 1.92523 A26 2.04474 0.00163 0.00747 -0.00085 0.00627 2.05101 A27 1.94016 -0.00052 -0.00891 0.00338 -0.00547 1.93469 A28 1.78129 -0.00021 0.00177 -0.00145 0.00046 1.78175 A29 1.91031 -0.00004 -0.00253 -0.00086 -0.00356 1.90675 A30 1.84879 -0.00055 0.00927 -0.00303 0.00637 1.85516 A31 1.81066 -0.00119 -0.00306 -0.00565 -0.00927 1.80139 A32 1.88680 -0.00465 -0.04230 -0.01176 -0.05491 1.83189 A33 1.95781 0.00061 -0.00339 -0.00710 -0.01280 1.94500 A34 2.20241 0.00030 -0.00683 -0.00128 -0.00848 2.19393 D1 0.00562 0.00002 0.00358 -0.00158 0.00200 0.00763 D2 -3.12902 -0.00008 0.00065 -0.00162 -0.00099 -3.13001 D3 3.14140 0.00007 0.00388 -0.00129 0.00259 -3.13920 D4 0.00675 -0.00004 0.00095 -0.00134 -0.00040 0.00635 D5 -0.01430 0.00007 0.00124 0.00057 0.00179 -0.01251 D6 3.12652 0.00004 -0.00033 0.00178 0.00145 3.12796 D7 3.13311 0.00003 0.00093 0.00028 0.00119 3.13430 D8 -0.00926 0.00000 -0.00065 0.00150 0.00085 -0.00841 D9 0.01691 -0.00014 -0.00606 0.00065 -0.00534 0.01157 D10 -3.10672 -0.00013 0.00597 -0.00441 0.00153 -3.10518 D11 -3.13165 -0.00003 -0.00305 0.00069 -0.00232 -3.13398 D12 0.02791 -0.00003 0.00897 -0.00437 0.00455 0.03246 D13 -0.03036 0.00017 0.00369 0.00122 0.00481 -0.02555 D14 3.08826 0.00046 0.01917 0.00030 0.01916 3.10742 D15 3.09193 0.00017 -0.00923 0.00667 -0.00256 3.08937 D16 -0.07264 0.00046 0.00625 0.00576 0.01179 -0.06084 D17 0.79625 0.00091 -0.00071 0.01617 0.01545 0.81170 D18 2.94777 0.00006 -0.00927 0.00245 -0.00710 2.94067 D19 -1.18311 -0.00041 -0.02337 0.00864 -0.01500 -1.19811 D20 -2.32646 0.00092 0.01192 0.01086 0.02274 -2.30372 D21 -0.17493 0.00007 0.00336 -0.00287 0.00019 -0.17475 D22 1.97737 -0.00040 -0.01074 0.00332 -0.00771 1.96966 D23 0.02207 -0.00008 0.00115 -0.00223 -0.00104 0.02103 D24 -3.12033 -0.00003 0.00140 -0.00273 -0.00130 -3.12163 D25 -3.09863 -0.00034 -0.01268 -0.00136 -0.01403 -3.11265 D26 0.04216 -0.00028 -0.01243 -0.00186 -0.01429 0.02787 D27 -2.02969 -0.00077 -0.02244 -0.01835 -0.04058 -2.07027 D28 -0.00012 -0.00021 -0.01963 -0.01914 -0.03873 -0.03885 D29 2.12845 -0.00013 -0.00868 -0.02108 -0.02978 2.09867 D30 1.08969 -0.00049 -0.00757 -0.01923 -0.02673 1.06296 D31 3.11925 0.00007 -0.00476 -0.02002 -0.02487 3.09438 D32 -1.03536 0.00015 0.00619 -0.02196 -0.01593 -1.05128 D33 0.00045 -0.00003 -0.00361 0.00135 -0.00226 -0.00181 D34 -3.14037 0.00000 -0.00204 0.00013 -0.00191 3.14091 D35 -3.14033 -0.00009 -0.00385 0.00184 -0.00199 3.14086 D36 0.00203 -0.00006 -0.00228 0.00063 -0.00165 0.00039 D37 0.41101 -0.00019 0.00032 0.01094 0.01162 0.42263 D38 -1.67045 0.00187 0.02726 0.02745 0.05398 -1.61647 D39 2.56159 -0.00018 -0.00218 0.00444 0.00260 2.56420 D40 0.48014 0.00188 0.02476 0.02095 0.04496 0.52509 D41 -1.76546 0.00003 -0.00415 0.00992 0.00625 -1.75921 D42 2.43627 0.00209 0.02279 0.02642 0.04860 2.48488 D43 0.36434 0.00055 0.02347 0.03307 0.05677 0.42111 D44 2.47339 0.00087 0.02133 0.03432 0.05573 2.52911 D45 -1.81093 0.00054 0.02259 0.03167 0.05432 -1.75661 D46 -0.53356 0.00039 -0.01210 -0.02751 -0.03952 -0.57308 D47 1.49859 -0.00549 -0.06623 -0.04803 -0.11424 1.38434 Item Value Threshold Converged? Maximum Force 0.007529 0.000450 NO RMS Force 0.001469 0.000300 NO Maximum Displacement 0.174351 0.001800 NO RMS Displacement 0.022957 0.001200 NO Predicted change in Energy=-9.224027D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.923338 -0.510093 1.238710 2 6 0 -3.552452 -0.536351 1.004867 3 6 0 -2.867879 0.615631 0.555637 4 6 0 -3.588711 1.802233 0.358899 5 6 0 -4.981186 1.812603 0.582648 6 6 0 -5.645628 0.671016 1.019054 7 1 0 -1.245701 -0.450602 -0.308080 8 1 0 -5.436715 -1.405778 1.587049 9 1 0 -2.997655 -1.459843 1.166762 10 6 0 -1.412551 0.475212 0.288673 11 6 0 -2.982127 3.104874 -0.073293 12 1 0 -5.544978 2.730067 0.411740 13 1 0 -6.721051 0.692784 1.188580 14 1 0 -3.141558 3.882782 0.706512 15 16 0 -0.593230 1.833269 -0.582168 16 8 0 -1.573180 3.145924 -0.250750 17 1 0 -3.426897 3.449639 -1.030658 18 1 0 -0.850543 0.317318 1.232011 19 8 0 -0.652384 1.467115 -1.989359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390935 0.000000 3 C 2.441055 1.413332 0.000000 4 C 2.811075 2.426430 1.402258 0.000000 5 C 2.414266 2.781570 2.428896 1.410375 0.000000 6 C 1.401774 2.416469 2.816684 2.438517 1.391098 7 H 3.990127 2.655614 2.124694 3.318105 4.457504 8 H 1.089563 2.155292 3.427655 3.900615 3.402102 9 H 2.148361 1.089425 2.167465 3.412203 3.870980 10 C 3.768159 2.472927 1.486260 2.549821 3.822328 11 C 4.307858 3.840081 2.570008 1.500537 2.469102 12 H 3.401316 3.871879 3.414441 2.165791 1.090327 13 H 2.163608 3.403607 3.905573 3.425026 2.155987 14 H 4.770254 4.448211 3.282064 2.156262 2.772222 15 S 5.249455 4.109839 2.819801 3.139980 4.539976 16 O 5.177693 4.365001 2.954469 2.497908 3.753239 17 H 4.803003 4.477414 3.295517 2.161250 2.774610 18 H 4.155997 2.842650 2.148515 3.234944 4.440694 19 O 5.707085 4.624895 3.480007 3.774736 5.047089 6 7 8 9 10 6 C 0.000000 7 H 4.730610 0.000000 8 H 2.163177 4.697709 0.000000 9 H 3.402078 2.502612 2.475596 0.000000 10 C 4.300086 1.114040 4.627936 2.651044 0.000000 11 C 3.769765 3.963801 5.397010 4.730182 3.083782 12 H 2.149105 5.396164 4.300963 4.961276 4.709190 13 H 1.088921 5.790232 2.492440 4.300925 5.388631 14 H 4.084543 4.837550 5.831977 5.364344 3.843903 15 S 5.426000 2.391006 6.217417 4.436734 1.809412 16 O 4.931775 3.611859 6.246790 5.025093 2.729373 17 H 4.104246 4.526767 5.870845 5.395916 3.826936 18 H 4.812826 1.765710 4.912034 2.787947 1.109355 19 O 5.883605 2.618466 6.628274 4.901885 2.598299 11 12 13 14 15 11 C 0.000000 12 H 2.635137 0.000000 13 H 4.624939 2.477328 0.000000 14 H 1.112949 2.681804 4.818844 0.000000 15 S 2.753681 5.129514 6.479695 3.514993 0.000000 16 O 1.420671 4.048087 5.881339 1.979677 1.671287 17 H 1.110509 2.661685 4.834948 1.812951 3.292941 18 H 3.744054 5.341528 5.882664 4.270531 2.378143 19 O 3.432385 5.594444 6.894027 4.393080 1.455250 16 17 18 19 16 O 0.000000 17 H 2.033904 0.000000 18 H 3.274415 4.644212 0.000000 19 O 2.586315 3.542235 3.426153 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.986087 -0.927619 0.089453 2 6 0 1.724939 -1.465733 -0.144295 3 6 0 0.580862 -0.638578 -0.210712 4 6 0 0.732109 0.746308 -0.050892 5 6 0 2.013144 1.279013 0.202747 6 6 0 3.131486 0.454592 0.271992 7 1 0 -0.797844 -2.179606 0.277886 8 1 0 3.859014 -1.578008 0.135703 9 1 0 1.615978 -2.541825 -0.274681 10 6 0 -0.728068 -1.311699 -0.417063 11 6 0 -0.388054 1.740739 -0.140065 12 1 0 2.128325 2.353773 0.345704 13 1 0 4.115022 0.878896 0.467878 14 1 0 -0.204565 2.455571 -0.973134 15 16 0 -2.220148 -0.314513 -0.186219 16 8 0 -1.682230 1.245208 -0.452896 17 1 0 -0.492003 2.305294 0.810567 18 1 0 -0.792133 -1.749106 -1.434530 19 8 0 -2.595826 -0.517072 1.205036 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1959393 0.7068361 0.5792820 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.8081320866 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\endo product min pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000365 -0.002560 -0.001815 Ang= 0.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.741683617626E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098048 -0.000045620 0.000073659 2 6 0.000649449 0.000550418 0.000044633 3 6 -0.002390898 0.000827920 -0.001229056 4 6 0.000787607 -0.002414859 0.001006412 5 6 0.000773574 0.000445433 0.000276118 6 6 -0.000142475 -0.000114140 0.000022016 7 1 0.000718152 -0.000676617 -0.000507610 8 1 0.000122736 0.000268067 -0.000161987 9 1 -0.000038056 0.000134116 -0.000076337 10 6 -0.000426413 -0.003835031 0.005292119 11 6 -0.001198213 -0.000221830 -0.002424954 12 1 0.000013450 -0.000062088 0.000076461 13 1 0.000292495 -0.000020189 -0.000033330 14 1 -0.000329414 0.001127296 0.000027690 15 16 -0.000788159 0.007721329 -0.000801013 16 8 0.003971698 -0.002649228 0.005062045 17 1 0.000104526 -0.000157591 -0.000983554 18 1 -0.001477761 -0.000043059 0.001299748 19 8 -0.000544250 -0.000834327 -0.006963058 ------------------------------------------------------------------- Cartesian Forces: Max 0.007721329 RMS 0.002025232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006965150 RMS 0.001170120 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 8 DE= -1.11D-03 DEPred=-9.22D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 2.11D-01 DXNew= 2.4000D+00 6.3387D-01 Trust test= 1.21D+00 RLast= 2.11D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01271 0.01819 0.01838 0.01992 0.02020 Eigenvalues --- 0.02042 0.02123 0.02154 0.02209 0.02290 Eigenvalues --- 0.03559 0.05204 0.06469 0.07841 0.08115 Eigenvalues --- 0.08492 0.12133 0.12739 0.13129 0.14325 Eigenvalues --- 0.16000 0.16000 0.16001 0.16077 0.21482 Eigenvalues --- 0.22000 0.22174 0.22771 0.24236 0.24740 Eigenvalues --- 0.26577 0.33647 0.33656 0.33685 0.33734 Eigenvalues --- 0.36346 0.37228 0.37240 0.37608 0.38197 Eigenvalues --- 0.39889 0.40450 0.41594 0.42638 0.42815 Eigenvalues --- 0.48434 0.48900 0.50352 0.52280 0.75093 Eigenvalues --- 1.14784 RFO step: Lambda=-5.57063959D-04 EMin= 1.27063424D-02 Quartic linear search produced a step of 0.36306. Iteration 1 RMS(Cart)= 0.01654461 RMS(Int)= 0.00036501 Iteration 2 RMS(Cart)= 0.00035316 RMS(Int)= 0.00015102 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00015102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62849 -0.00020 -0.00058 -0.00143 -0.00199 2.62650 R2 2.64897 -0.00032 0.00118 -0.00083 0.00039 2.64936 R3 2.05898 -0.00033 0.00047 -0.00079 -0.00031 2.05866 R4 2.67081 -0.00093 0.00190 -0.00292 -0.00103 2.66978 R5 2.05872 -0.00014 0.00085 -0.00067 0.00018 2.05889 R6 2.64988 -0.00167 0.00057 -0.00430 -0.00371 2.64617 R7 2.80862 0.00025 -0.00373 -0.00166 -0.00526 2.80336 R8 2.66522 -0.00071 0.00075 -0.00233 -0.00160 2.66362 R9 2.83560 0.00072 -0.00042 -0.00084 -0.00134 2.83427 R10 2.62879 -0.00012 -0.00047 -0.00121 -0.00167 2.62712 R11 2.06042 -0.00007 0.00058 -0.00046 0.00012 2.06054 R12 2.05776 -0.00029 0.00039 -0.00069 -0.00030 2.05746 R13 2.10523 0.00094 -0.00294 -0.00011 -0.00305 2.10218 R14 3.41929 0.00638 0.00684 0.01118 0.01811 3.43740 R15 2.09638 0.00036 -0.00230 -0.00144 -0.00374 2.09264 R16 2.10317 0.00085 -0.00030 0.00139 0.00109 2.10426 R17 2.68468 0.00072 -0.00304 -0.00034 -0.00350 2.68118 R18 2.09856 0.00076 -0.00087 0.00119 0.00032 2.09888 R19 3.15828 -0.00318 -0.00149 -0.00055 -0.00212 3.15616 R20 2.75002 0.00697 0.00250 0.00269 0.00519 2.75522 A1 2.09140 -0.00018 -0.00015 -0.00014 -0.00027 2.09113 A2 2.09742 0.00012 0.00090 0.00022 0.00111 2.09853 A3 2.09436 0.00006 -0.00075 -0.00008 -0.00083 2.09352 A4 2.11231 -0.00009 0.00082 -0.00019 0.00060 2.11291 A5 2.08626 0.00010 0.00092 0.00077 0.00170 2.08796 A6 2.08461 -0.00001 -0.00173 -0.00058 -0.00230 2.08231 A7 2.07754 0.00039 -0.00127 0.00036 -0.00093 2.07661 A8 2.04246 -0.00047 0.00085 -0.00189 -0.00094 2.04152 A9 2.16289 0.00009 0.00037 0.00157 0.00185 2.16474 A10 2.08460 0.00012 0.00051 0.00112 0.00169 2.08629 A11 2.17392 0.00071 -0.00256 0.00013 -0.00275 2.17117 A12 2.02464 -0.00083 0.00212 -0.00123 0.00109 2.02573 A13 2.11217 -0.00006 0.00024 -0.00069 -0.00050 2.11167 A14 2.08500 0.00007 -0.00114 0.00029 -0.00083 2.08418 A15 2.08602 -0.00001 0.00090 0.00040 0.00132 2.08734 A16 2.08806 -0.00017 -0.00012 -0.00043 -0.00054 2.08752 A17 2.09593 0.00007 -0.00069 0.00008 -0.00061 2.09532 A18 2.09920 0.00010 0.00080 0.00034 0.00115 2.10034 A19 1.89799 0.00039 0.00200 0.00203 0.00399 1.90198 A20 2.04758 -0.00143 0.00039 -0.00395 -0.00363 2.04395 A21 1.93561 -0.00062 0.00443 -0.00247 0.00193 1.93754 A22 1.87351 0.00003 -0.00756 -0.00530 -0.01291 1.86060 A23 1.83521 0.00007 0.00631 0.00461 0.01082 1.84603 A24 1.86156 0.00173 -0.00510 0.00593 0.00092 1.86248 A25 1.92523 -0.00017 -0.00141 0.00119 -0.00012 1.92511 A26 2.05101 0.00000 0.00228 -0.00339 -0.00171 2.04931 A27 1.93469 0.00058 -0.00199 0.00098 -0.00085 1.93384 A28 1.78175 -0.00003 0.00017 -0.00124 -0.00089 1.78086 A29 1.90675 -0.00013 -0.00129 -0.00031 -0.00165 1.90510 A30 1.85516 -0.00032 0.00231 0.00273 0.00523 1.86039 A31 1.80139 -0.00020 -0.00337 -0.00707 -0.01099 1.79040 A32 1.83189 0.00187 -0.01993 0.00235 -0.01788 1.81401 A33 1.94500 0.00005 -0.00465 0.00259 -0.00269 1.94231 A34 2.19393 -0.00014 -0.00308 -0.00645 -0.01026 2.18367 D1 0.00763 -0.00006 0.00073 -0.00118 -0.00045 0.00718 D2 -3.13001 -0.00005 -0.00036 -0.00004 -0.00040 -3.13041 D3 -3.13920 -0.00004 0.00094 -0.00136 -0.00042 -3.13962 D4 0.00635 -0.00003 -0.00015 -0.00022 -0.00037 0.00598 D5 -0.01251 0.00004 0.00065 0.00068 0.00132 -0.01119 D6 3.12796 0.00005 0.00053 0.00069 0.00121 3.12918 D7 3.13430 0.00002 0.00043 0.00086 0.00129 3.13559 D8 -0.00841 0.00003 0.00031 0.00087 0.00118 -0.00723 D9 0.01157 -0.00001 -0.00194 0.00055 -0.00137 0.01020 D10 -3.10518 -0.00012 0.00056 -0.00101 -0.00045 -3.10563 D11 -3.13398 -0.00002 -0.00084 -0.00058 -0.00141 -3.13539 D12 0.03246 -0.00013 0.00165 -0.00214 -0.00049 0.03197 D13 -0.02555 0.00009 0.00175 0.00055 0.00227 -0.02328 D14 3.10742 -0.00003 0.00696 0.00264 0.00952 3.11693 D15 3.08937 0.00020 -0.00093 0.00216 0.00123 3.09061 D16 -0.06084 0.00008 0.00428 0.00426 0.00848 -0.05237 D17 0.81170 0.00038 0.00561 0.00676 0.01239 0.82408 D18 2.94067 -0.00030 -0.00258 -0.00152 -0.00419 2.93648 D19 -1.19811 0.00041 -0.00545 0.00140 -0.00413 -1.20224 D20 -2.30372 0.00025 0.00826 0.00515 0.01340 -2.29032 D21 -0.17475 -0.00043 0.00007 -0.00313 -0.00317 -0.17792 D22 1.96966 0.00029 -0.00280 -0.00022 -0.00311 1.96655 D23 0.02103 -0.00012 -0.00038 -0.00107 -0.00143 0.01960 D24 -3.12163 -0.00009 -0.00047 -0.00098 -0.00145 -3.12308 D25 -3.11265 -0.00001 -0.00509 -0.00299 -0.00807 -3.12072 D26 0.02787 0.00002 -0.00519 -0.00290 -0.00808 0.01978 D27 -2.07027 -0.00002 -0.01473 -0.02216 -0.03679 -2.10706 D28 -0.03885 -0.00018 -0.01406 -0.02514 -0.03918 -0.07803 D29 2.09867 -0.00013 -0.01081 -0.02321 -0.03407 2.06460 D30 1.06296 -0.00013 -0.00970 -0.02012 -0.02976 1.03320 D31 3.09438 -0.00030 -0.00903 -0.02311 -0.03216 3.06222 D32 -1.05128 -0.00024 -0.00578 -0.02118 -0.02705 -1.07833 D33 -0.00181 0.00005 -0.00082 0.00046 -0.00036 -0.00217 D34 3.14091 0.00004 -0.00069 0.00044 -0.00025 3.14065 D35 3.14086 0.00002 -0.00072 0.00037 -0.00035 3.14051 D36 0.00039 0.00001 -0.00060 0.00036 -0.00024 0.00015 D37 0.42263 0.00137 0.00422 0.01815 0.02244 0.44507 D38 -1.61647 0.00065 0.01960 0.01729 0.03667 -1.57980 D39 2.56420 0.00090 0.00094 0.01375 0.01481 2.57901 D40 0.52509 0.00018 0.01632 0.01289 0.02905 0.55414 D41 -1.75921 0.00179 0.00227 0.01934 0.02172 -1.73748 D42 2.48488 0.00107 0.01765 0.01848 0.03596 2.52084 D43 0.42111 0.00179 0.02061 0.04828 0.06894 0.49005 D44 2.52911 0.00156 0.02023 0.04698 0.06719 2.59630 D45 -1.75661 0.00128 0.01972 0.04712 0.06692 -1.68968 D46 -0.57308 -0.00197 -0.01435 -0.04243 -0.05657 -0.62965 D47 1.38434 0.00009 -0.04148 -0.04233 -0.08373 1.30062 Item Value Threshold Converged? Maximum Force 0.006965 0.000450 NO RMS Force 0.001170 0.000300 NO Maximum Displacement 0.104612 0.001800 NO RMS Displacement 0.016643 0.001200 NO Predicted change in Energy=-3.885793D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.921708 -0.509908 1.235588 2 6 0 -3.551584 -0.536371 1.003557 3 6 0 -2.865249 0.615558 0.558617 4 6 0 -3.584746 1.800862 0.363161 5 6 0 -4.976537 1.813593 0.585691 6 6 0 -5.642653 0.672788 1.018760 7 1 0 -1.243344 -0.442488 -0.313931 8 1 0 -5.437129 -1.405611 1.580327 9 1 0 -2.995980 -1.459919 1.162982 10 6 0 -1.412391 0.473169 0.294745 11 6 0 -2.975647 3.099208 -0.075911 12 1 0 -5.537576 2.733068 0.416135 13 1 0 -6.717930 0.694731 1.188165 14 1 0 -3.161244 3.890112 0.685645 15 16 0 -0.591399 1.839128 -0.582103 16 8 0 -1.564184 3.145503 -0.212605 17 1 0 -3.399446 3.424338 -1.049713 18 1 0 -0.851273 0.316381 1.236472 19 8 0 -0.707742 1.473660 -1.988750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389884 0.000000 3 C 2.440079 1.412787 0.000000 4 C 2.808603 2.423605 1.400295 0.000000 5 C 2.413302 2.779826 2.427665 1.409526 0.000000 6 C 1.401979 2.415546 2.815844 2.436666 1.390214 7 H 3.991981 2.659429 2.124000 3.312588 4.453757 8 H 1.089398 2.154883 3.426891 3.897984 3.400694 9 H 2.148539 1.089520 2.165630 3.408673 3.869335 10 C 3.763898 2.469358 1.483475 2.546876 3.818969 11 C 4.304985 3.835933 2.565800 1.499830 2.468620 12 H 3.401131 3.870202 3.412549 2.164569 1.090390 13 H 2.163289 3.402270 3.904581 3.423595 2.155755 14 H 4.770938 4.455018 3.290358 2.155996 2.759930 15 S 5.251051 4.113394 2.822899 3.139286 4.538043 16 O 5.170325 4.357178 2.947571 2.494442 3.749055 17 H 4.797725 4.463886 3.280448 2.160145 2.785007 18 H 4.153455 2.841322 2.145948 3.230825 4.436548 19 O 5.664662 4.591466 3.446774 3.730375 4.996590 6 7 8 9 10 6 C 0.000000 7 H 4.730097 0.000000 8 H 2.162715 4.701452 0.000000 9 H 3.402075 2.507623 2.477163 0.000000 10 C 4.296412 1.112426 4.623965 2.645452 0.000000 11 C 3.768122 3.949828 5.394016 4.724501 3.078512 12 H 2.149175 5.390509 4.300477 4.959701 4.705214 13 H 1.088762 5.789703 2.491120 4.300705 5.384797 14 H 4.076706 4.842409 5.833078 5.373825 3.858341 15 S 5.425705 2.388037 6.219770 4.439712 1.818993 16 O 4.925900 3.603732 6.239146 5.015196 2.724301 17 H 4.108721 4.488039 5.864953 5.377246 3.803335 18 H 4.809547 1.770128 4.910556 2.785751 1.107378 19 O 5.834368 2.600675 6.587534 4.875995 2.590726 11 12 13 14 15 11 C 0.000000 12 H 2.634322 0.000000 13 H 4.624293 2.478727 0.000000 14 H 1.113528 2.656754 4.807599 0.000000 15 S 2.743842 5.124478 6.479034 3.523894 0.000000 16 O 1.418822 4.043917 5.876184 1.977852 1.670166 17 H 1.110679 2.682940 4.844708 1.812500 3.258325 18 H 3.738909 5.336176 5.879043 4.290796 2.386108 19 O 3.383009 5.540476 6.842651 4.360195 1.457998 16 17 18 19 16 O 0.000000 17 H 2.036342 0.000000 18 H 3.257607 4.623768 0.000000 19 O 2.585197 3.454302 3.429571 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.983935 -0.919324 0.088164 2 6 0 1.725656 -1.461447 -0.145533 3 6 0 0.578814 -0.639179 -0.213322 4 6 0 0.725390 0.744181 -0.053151 5 6 0 2.003185 1.282897 0.199408 6 6 0 3.124338 0.463833 0.269012 7 1 0 -0.799695 -2.177306 0.281911 8 1 0 3.859526 -1.565733 0.135977 9 1 0 1.618514 -2.537900 -0.275232 10 6 0 -0.724184 -1.317557 -0.419959 11 6 0 -0.401711 1.730500 -0.132570 12 1 0 2.112429 2.358509 0.341093 13 1 0 4.106526 0.891336 0.463824 14 1 0 -0.211043 2.470659 -0.942357 15 16 0 -2.225664 -0.318752 -0.181884 16 8 0 -1.682833 1.231717 -0.483278 17 1 0 -0.523777 2.268406 0.831466 18 1 0 -0.788744 -1.752269 -1.436395 19 8 0 -2.549124 -0.501605 1.227973 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1952922 0.7098971 0.5829762 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1660839720 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\endo product min pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001690 -0.001103 -0.001264 Ang= 0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.747849266957E-01 A.U. after 16 cycles NFock= 15 Conv=0.65D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000810438 -0.000215425 0.000263807 2 6 0.001046074 -0.000510772 0.000397441 3 6 -0.002781759 0.000004057 -0.000996390 4 6 0.000899552 -0.001334494 0.000480946 5 6 0.000029895 0.001135549 0.000284659 6 6 -0.000611737 -0.000513748 0.000237211 7 1 0.000664673 -0.001614036 -0.000242075 8 1 0.000122229 0.000154567 -0.000124661 9 1 -0.000187915 -0.000018881 -0.000003272 10 6 0.003291069 -0.000816523 0.003566804 11 6 -0.002676946 0.000993096 -0.002258250 12 1 -0.000106660 -0.000110656 0.000082105 13 1 0.000204993 0.000025282 -0.000047293 14 1 -0.000120470 0.001109800 -0.000125379 15 16 -0.004155467 0.003759694 -0.001291767 16 8 0.005545686 -0.001870853 0.004991234 17 1 0.000142656 -0.000202580 -0.001036910 18 1 -0.001099534 -0.000440147 0.001631254 19 8 0.000604100 0.000466070 -0.005809467 ------------------------------------------------------------------- Cartesian Forces: Max 0.005809467 RMS 0.001824204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005439824 RMS 0.001131342 Search for a local minimum. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 DE= -6.17D-04 DEPred=-3.89D-04 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 1.93D-01 DXNew= 2.4000D+00 5.8036D-01 Trust test= 1.59D+00 RLast= 1.93D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00451 0.01819 0.01837 0.01967 0.02020 Eigenvalues --- 0.02030 0.02124 0.02154 0.02207 0.02291 Eigenvalues --- 0.03416 0.05312 0.06607 0.07861 0.08115 Eigenvalues --- 0.09201 0.12160 0.12726 0.13107 0.14454 Eigenvalues --- 0.16000 0.16000 0.16002 0.16104 0.21371 Eigenvalues --- 0.21914 0.22000 0.22720 0.24344 0.24749 Eigenvalues --- 0.29413 0.33648 0.33657 0.33685 0.33709 Eigenvalues --- 0.36822 0.37222 0.37237 0.37475 0.39328 Eigenvalues --- 0.39958 0.40578 0.41788 0.42853 0.45054 Eigenvalues --- 0.48430 0.50332 0.51157 0.61472 0.66959 Eigenvalues --- 1.09471 RFO step: Lambda=-8.05783760D-04 EMin= 4.50724412D-03 Quartic linear search produced a step of 1.74924. Iteration 1 RMS(Cart)= 0.04228291 RMS(Int)= 0.00271601 Iteration 2 RMS(Cart)= 0.00259877 RMS(Int)= 0.00103064 Iteration 3 RMS(Cart)= 0.00001090 RMS(Int)= 0.00103058 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00103058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62650 0.00075 -0.00347 0.00269 -0.00060 2.62590 R2 2.64936 0.00016 0.00068 0.00223 0.00317 2.65253 R3 2.05866 -0.00022 -0.00054 0.00017 -0.00037 2.05829 R4 2.66978 0.00046 -0.00180 0.00464 0.00277 2.67255 R5 2.05889 -0.00008 0.00031 0.00052 0.00084 2.05973 R6 2.64617 0.00055 -0.00649 0.00448 -0.00168 2.64450 R7 2.80336 0.00235 -0.00921 0.00431 -0.00378 2.79958 R8 2.66362 0.00052 -0.00281 0.00394 0.00094 2.66456 R9 2.83427 0.00168 -0.00234 0.00264 -0.00015 2.83412 R10 2.62712 0.00076 -0.00292 0.00260 -0.00025 2.62688 R11 2.06054 -0.00005 0.00021 0.00034 0.00054 2.06108 R12 2.05746 -0.00021 -0.00053 0.00012 -0.00041 2.05706 R13 2.10218 0.00156 -0.00534 0.00050 -0.00484 2.09734 R14 3.43740 0.00385 0.03167 0.00966 0.04186 3.47925 R15 2.09264 0.00089 -0.00654 -0.00114 -0.00767 2.08497 R16 2.10426 0.00072 0.00191 0.00069 0.00260 2.10686 R17 2.68118 0.00212 -0.00611 0.00255 -0.00466 2.67653 R18 2.09888 0.00080 0.00056 0.00063 0.00119 2.10007 R19 3.15616 -0.00251 -0.00371 -0.00247 -0.00692 3.14924 R20 2.75522 0.00544 0.00908 0.00370 0.01278 2.76800 A1 2.09113 0.00004 -0.00048 0.00048 0.00017 2.09130 A2 2.09853 -0.00005 0.00194 -0.00010 0.00175 2.10027 A3 2.09352 0.00001 -0.00146 -0.00038 -0.00192 2.09160 A4 2.11291 -0.00019 0.00105 -0.00041 0.00046 2.11337 A5 2.08796 -0.00008 0.00298 -0.00080 0.00226 2.09022 A6 2.08231 0.00027 -0.00402 0.00121 -0.00272 2.07959 A7 2.07661 0.00026 -0.00163 -0.00022 -0.00203 2.07458 A8 2.04152 -0.00014 -0.00165 0.00032 -0.00055 2.04097 A9 2.16474 -0.00012 0.00323 0.00002 0.00266 2.16740 A10 2.08629 -0.00018 0.00296 -0.00034 0.00312 2.08941 A11 2.17117 0.00081 -0.00481 0.00010 -0.00696 2.16421 A12 2.02573 -0.00063 0.00190 0.00024 0.00378 2.02951 A13 2.11167 -0.00002 -0.00087 -0.00017 -0.00143 2.11024 A14 2.08418 0.00018 -0.00144 0.00096 -0.00029 2.08388 A15 2.08734 -0.00016 0.00231 -0.00079 0.00172 2.08906 A16 2.08752 0.00010 -0.00094 0.00064 -0.00023 2.08728 A17 2.09532 -0.00001 -0.00107 -0.00042 -0.00151 2.09381 A18 2.10034 -0.00008 0.00201 -0.00022 0.00175 2.10209 A19 1.90198 0.00016 0.00697 0.00274 0.00964 1.91162 A20 2.04395 -0.00184 -0.00635 -0.00738 -0.01468 2.02927 A21 1.93754 -0.00043 0.00338 -0.00165 0.00181 1.93935 A22 1.86060 0.00070 -0.02259 0.00063 -0.02179 1.83882 A23 1.84603 -0.00027 0.01892 0.00316 0.02194 1.86797 A24 1.86248 0.00185 0.00160 0.00357 0.00551 1.86799 A25 1.92511 0.00007 -0.00021 0.00421 0.00523 1.93034 A26 2.04931 -0.00077 -0.00298 -0.00768 -0.01547 2.03383 A27 1.93384 0.00086 -0.00149 0.00150 0.00101 1.93485 A28 1.78086 -0.00003 -0.00155 -0.00278 -0.00285 1.77801 A29 1.90510 -0.00017 -0.00288 -0.00009 -0.00327 1.90184 A30 1.86039 -0.00002 0.00915 0.00484 0.01554 1.87594 A31 1.79040 0.00096 -0.01922 -0.00553 -0.02904 1.76136 A32 1.81401 0.00390 -0.03128 0.00707 -0.02451 1.78950 A33 1.94231 -0.00022 -0.00471 0.00504 -0.00006 1.94226 A34 2.18367 -0.00043 -0.01795 -0.01209 -0.03622 2.14745 D1 0.00718 -0.00007 -0.00079 -0.00114 -0.00193 0.00525 D2 -3.13041 -0.00003 -0.00070 -0.00090 -0.00161 -3.13202 D3 -3.13962 -0.00006 -0.00074 -0.00111 -0.00184 -3.14146 D4 0.00598 -0.00002 -0.00065 -0.00086 -0.00152 0.00446 D5 -0.01119 0.00001 0.00231 -0.00034 0.00198 -0.00921 D6 3.12918 0.00004 0.00212 0.00056 0.00268 3.13186 D7 3.13559 0.00000 0.00225 -0.00037 0.00188 3.13747 D8 -0.00723 0.00003 0.00206 0.00053 0.00258 -0.00465 D9 0.01020 0.00005 -0.00239 0.00202 -0.00039 0.00981 D10 -3.10563 -0.00008 -0.00079 -0.00310 -0.00393 -3.10956 D11 -3.13539 0.00001 -0.00247 0.00177 -0.00069 -3.13608 D12 0.03197 -0.00012 -0.00086 -0.00334 -0.00424 0.02773 D13 -0.02328 0.00003 0.00397 -0.00142 0.00256 -0.02072 D14 3.11693 -0.00023 0.01665 -0.00100 0.01562 3.13255 D15 3.09061 0.00017 0.00216 0.00409 0.00632 3.09693 D16 -0.05237 -0.00008 0.01483 0.00450 0.01938 -0.03298 D17 0.82408 0.00004 0.02167 0.00608 0.02794 0.85202 D18 2.93648 -0.00021 -0.00732 0.00389 -0.00343 2.93305 D19 -1.20224 0.00051 -0.00722 0.00155 -0.00585 -1.20809 D20 -2.29032 -0.00011 0.02345 0.00069 0.02427 -2.26605 D21 -0.17792 -0.00036 -0.00554 -0.00151 -0.00710 -0.18502 D22 1.96655 0.00037 -0.00544 -0.00384 -0.00953 1.95702 D23 0.01960 -0.00009 -0.00250 -0.00002 -0.00252 0.01708 D24 -3.12308 -0.00009 -0.00253 -0.00061 -0.00312 -3.12620 D25 -3.12072 0.00014 -0.01411 -0.00040 -0.01459 -3.13531 D26 0.01978 0.00014 -0.01414 -0.00099 -0.01519 0.00459 D27 -2.10706 0.00022 -0.06435 -0.03217 -0.09598 -2.20304 D28 -0.07803 -0.00028 -0.06854 -0.03775 -0.10604 -0.18407 D29 2.06460 -0.00018 -0.05960 -0.03584 -0.09604 1.96856 D30 1.03320 -0.00002 -0.05206 -0.03177 -0.08333 0.94987 D31 3.06222 -0.00053 -0.05626 -0.03734 -0.09339 2.96883 D32 -1.07833 -0.00042 -0.04731 -0.03544 -0.08338 -1.16171 D33 -0.00217 0.00007 -0.00063 0.00091 0.00026 -0.00191 D34 3.14065 0.00004 -0.00045 0.00000 -0.00044 3.14021 D35 3.14051 0.00007 -0.00060 0.00150 0.00087 3.14138 D36 0.00015 0.00004 -0.00041 0.00060 0.00017 0.00032 D37 0.44507 0.00179 0.03925 0.02601 0.06492 0.50999 D38 -1.57980 0.00022 0.06415 0.02000 0.08382 -1.49598 D39 2.57901 0.00132 0.02591 0.02511 0.05108 2.63009 D40 0.55414 -0.00025 0.05081 0.01911 0.06998 0.62412 D41 -1.73748 0.00215 0.03800 0.03059 0.06855 -1.66893 D42 2.52084 0.00058 0.06290 0.02459 0.08745 2.60829 D43 0.49005 0.00204 0.12060 0.07206 0.19191 0.68196 D44 2.59630 0.00167 0.11753 0.07105 0.18794 2.78425 D45 -1.68968 0.00146 0.11707 0.07156 0.18886 -1.50082 D46 -0.62965 -0.00284 -0.09896 -0.06416 -0.16133 -0.79098 D47 1.30062 0.00200 -0.14646 -0.05693 -0.20321 1.09741 Item Value Threshold Converged? Maximum Force 0.005440 0.000450 NO RMS Force 0.001131 0.000300 NO Maximum Displacement 0.233746 0.001800 NO RMS Displacement 0.043183 0.001200 NO Predicted change in Energy=-8.920086D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.921218 -0.510736 1.233261 2 6 0 -3.551299 -0.540852 1.002362 3 6 0 -2.859670 0.611062 0.560945 4 6 0 -3.576723 1.797322 0.368679 5 6 0 -4.968789 1.816593 0.592180 6 6 0 -5.638903 0.676816 1.021355 7 1 0 -1.231591 -0.430580 -0.327938 8 1 0 -5.441606 -1.405151 1.573232 9 1 0 -2.996502 -1.465945 1.158629 10 6 0 -1.408065 0.464891 0.303560 11 6 0 -2.959043 3.086534 -0.084817 12 1 0 -5.524842 2.740193 0.426814 13 1 0 -6.713605 0.700585 1.192777 14 1 0 -3.209625 3.911557 0.621977 15 16 0 -0.593939 1.856559 -0.585408 16 8 0 -1.543738 3.138059 -0.102839 17 1 0 -3.316070 3.360479 -1.100934 18 1 0 -0.851097 0.312120 1.243643 19 8 0 -0.831435 1.518296 -1.990647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389568 0.000000 3 C 2.441397 1.414251 0.000000 4 C 2.807544 2.422655 1.399408 0.000000 5 C 2.414479 2.781200 2.429540 1.410026 0.000000 6 C 1.403658 2.416850 2.817878 2.436002 1.390084 7 H 4.007134 2.676361 2.127387 3.308847 4.456799 8 H 1.089202 2.155497 3.428737 3.896739 3.400832 9 H 2.150006 1.089962 2.165620 3.407285 3.871155 10 C 3.762770 2.468460 1.481476 2.546113 3.819576 11 C 4.304395 3.832838 2.560243 1.499751 2.471873 12 H 3.403419 3.871871 3.413844 2.165076 1.090678 13 H 2.163698 3.402587 3.906410 3.423740 2.156519 14 H 4.781203 4.481672 3.319557 2.160766 2.735767 15 S 5.257089 4.124872 2.828237 3.132218 4.530742 16 O 5.148421 4.334300 2.925406 2.480511 3.736348 17 H 4.797007 4.438420 3.244909 2.161287 2.825190 18 H 4.152480 2.841983 2.142384 3.224969 4.432069 19 O 5.588996 4.538265 3.383405 3.630548 4.886479 6 7 8 9 10 6 C 0.000000 7 H 4.740392 0.000000 8 H 2.162888 4.721066 0.000000 9 H 3.404784 2.529185 2.480751 0.000000 10 C 4.296525 1.109866 4.623697 2.642424 0.000000 11 C 3.769881 3.925976 5.393281 4.719388 3.070729 12 H 2.150352 5.390312 4.301754 4.961820 4.705321 13 H 1.088547 5.800396 2.489348 4.302543 5.384702 14 H 4.065026 4.865092 5.844144 5.408415 3.902117 15 S 5.424494 2.388283 6.228832 4.455671 1.841142 16 O 4.908350 3.589330 6.216377 4.989858 2.707286 17 H 4.135421 4.394850 5.863472 5.338738 3.741326 18 H 4.806818 1.779395 4.912272 2.787742 1.103317 19 O 5.735153 2.592844 6.519313 4.848829 2.589507 11 12 13 14 15 11 C 0.000000 12 H 2.639137 0.000000 13 H 4.628362 2.481907 0.000000 14 H 1.114905 2.602001 4.786860 0.000000 15 S 2.712406 5.110695 6.476768 3.538730 0.000000 16 O 1.416357 4.035841 5.860668 1.974548 1.666504 17 H 1.111310 2.756346 4.886655 1.812027 3.152386 18 H 3.729023 5.329788 5.875585 4.347997 2.407665 19 O 3.258569 5.418968 6.738157 4.267235 1.464760 16 17 18 19 16 O 0.000000 17 H 2.046173 0.000000 18 H 3.206041 4.567891 0.000000 19 O 2.587436 3.218484 3.451939 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.985276 -0.896027 0.085174 2 6 0 1.733477 -1.453842 -0.144482 3 6 0 0.575037 -0.645417 -0.212092 4 6 0 0.707166 0.738861 -0.055054 5 6 0 1.978814 1.296129 0.190990 6 6 0 3.109939 0.491084 0.260213 7 1 0 -0.803330 -2.184049 0.296327 8 1 0 3.869444 -1.530178 0.134773 9 1 0 1.636634 -2.532057 -0.271335 10 6 0 -0.717006 -1.340037 -0.419210 11 6 0 -0.439809 1.703168 -0.116811 12 1 0 2.073742 2.374128 0.326946 13 1 0 4.088185 0.929514 0.449290 14 1 0 -0.236798 2.506994 -0.862240 15 16 0 -2.235125 -0.329442 -0.166588 16 8 0 -1.676592 1.186701 -0.574736 17 1 0 -0.619471 2.168487 0.876270 18 1 0 -0.779528 -1.768965 -1.433813 19 8 0 -2.456438 -0.443741 1.276838 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1947687 0.7152334 0.5907460 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.7811702494 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\endo product min pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.006570 -0.002108 -0.003242 Ang= 0.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.759295493322E-01 A.U. after 17 cycles NFock= 16 Conv=0.55D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001039988 0.000793207 -0.000004668 2 6 0.001359871 -0.000196851 0.000304275 3 6 -0.004342724 -0.001595987 -0.000092175 4 6 -0.000014824 -0.000909377 0.000217433 5 6 0.000242114 0.000866473 0.000436339 6 6 0.000182268 -0.001139261 0.000341386 7 1 0.000365739 -0.002749906 0.000622207 8 1 0.000230712 0.000100766 -0.000100442 9 1 -0.000483224 0.000135737 0.000001893 10 6 0.007770353 0.005090855 -0.001092424 11 6 -0.005557975 0.002728090 -0.001664058 12 1 -0.000019467 -0.000397476 0.000080292 13 1 0.000211794 0.000107941 -0.000108326 14 1 0.000131424 0.000576893 -0.000523191 15 16 -0.008603884 -0.005746220 -0.001684502 16 8 0.007065125 0.000630405 0.004106714 17 1 0.000291396 -0.000474085 -0.000747525 18 1 -0.000210766 -0.000913864 0.001947238 19 8 0.002422056 0.003092661 -0.002040466 ------------------------------------------------------------------- Cartesian Forces: Max 0.008603884 RMS 0.002542553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006743881 RMS 0.001376689 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -1.14D-03 DEPred=-8.92D-04 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 5.18D-01 DXNew= 2.4000D+00 1.5533D+00 Trust test= 1.28D+00 RLast= 5.18D-01 DXMaxT set to 1.55D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00327 0.01819 0.01835 0.01975 0.02021 Eigenvalues --- 0.02036 0.02124 0.02155 0.02208 0.02291 Eigenvalues --- 0.03427 0.05472 0.06770 0.07855 0.08122 Eigenvalues --- 0.09345 0.12046 0.12644 0.13012 0.14163 Eigenvalues --- 0.16000 0.16001 0.16002 0.16101 0.20987 Eigenvalues --- 0.21171 0.22000 0.22693 0.24335 0.24727 Eigenvalues --- 0.28969 0.33649 0.33657 0.33685 0.33710 Eigenvalues --- 0.36894 0.37224 0.37236 0.37407 0.39338 Eigenvalues --- 0.39928 0.40431 0.41743 0.43233 0.44342 Eigenvalues --- 0.48430 0.50675 0.50891 0.58927 0.70328 Eigenvalues --- 1.09588 RFO step: Lambda=-7.19749468D-04 EMin= 3.27058795D-03 Quartic linear search produced a step of 0.40886. Iteration 1 RMS(Cart)= 0.02937172 RMS(Int)= 0.00152052 Iteration 2 RMS(Cart)= 0.00133822 RMS(Int)= 0.00080779 Iteration 3 RMS(Cart)= 0.00000338 RMS(Int)= 0.00080779 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080779 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62590 0.00033 -0.00024 -0.00083 -0.00092 2.62498 R2 2.65253 -0.00087 0.00130 -0.00296 -0.00145 2.65108 R3 2.05829 -0.00022 -0.00015 -0.00069 -0.00084 2.05745 R4 2.67255 -0.00026 0.00113 -0.00364 -0.00257 2.66997 R5 2.05973 -0.00036 0.00034 -0.00111 -0.00077 2.05896 R6 2.64450 0.00178 -0.00068 -0.00083 -0.00124 2.64325 R7 2.79958 0.00409 -0.00154 0.00359 0.00292 2.80251 R8 2.66456 -0.00004 0.00039 -0.00280 -0.00256 2.66200 R9 2.83412 0.00239 -0.00006 0.00216 0.00176 2.83588 R10 2.62688 0.00033 -0.00010 -0.00077 -0.00081 2.62607 R11 2.06108 -0.00034 0.00022 -0.00101 -0.00079 2.06029 R12 2.05706 -0.00022 -0.00017 -0.00066 -0.00083 2.05623 R13 2.09734 0.00192 -0.00198 0.00106 -0.00092 2.09643 R14 3.47925 -0.00234 0.01711 0.00271 0.02021 3.49946 R15 2.08497 0.00168 -0.00314 0.00096 -0.00217 2.08279 R16 2.10686 0.00007 0.00106 -0.00046 0.00061 2.10747 R17 2.67653 0.00463 -0.00190 0.00638 0.00361 2.68013 R18 2.10007 0.00047 0.00049 0.00006 0.00055 2.10062 R19 3.14924 -0.00005 -0.00283 -0.00099 -0.00440 3.14484 R20 2.76800 0.00085 0.00522 0.00079 0.00601 2.77401 A1 2.09130 0.00024 0.00007 0.00011 0.00032 2.09162 A2 2.10027 -0.00027 0.00071 -0.00064 0.00001 2.10028 A3 2.09160 0.00003 -0.00079 0.00053 -0.00033 2.09128 A4 2.11337 -0.00020 0.00019 -0.00068 -0.00064 2.11273 A5 2.09022 -0.00025 0.00093 -0.00056 0.00044 2.09065 A6 2.07959 0.00046 -0.00111 0.00124 0.00020 2.07979 A7 2.07458 0.00018 -0.00083 0.00121 0.00023 2.07481 A8 2.04097 -0.00023 -0.00022 -0.00149 -0.00108 2.03989 A9 2.16740 0.00006 0.00109 0.00038 0.00097 2.16837 A10 2.08941 -0.00058 0.00128 -0.00085 0.00084 2.09026 A11 2.16421 0.00100 -0.00284 0.00141 -0.00320 2.16102 A12 2.02951 -0.00041 0.00154 -0.00055 0.00231 2.03182 A13 2.11024 0.00007 -0.00059 0.00002 -0.00089 2.10935 A14 2.08388 0.00019 -0.00012 0.00057 0.00061 2.08450 A15 2.08906 -0.00026 0.00070 -0.00059 0.00027 2.08933 A16 2.08728 0.00030 -0.00010 0.00018 0.00014 2.08742 A17 2.09381 -0.00002 -0.00062 0.00039 -0.00026 2.09355 A18 2.10209 -0.00028 0.00072 -0.00057 0.00012 2.10221 A19 1.91162 -0.00051 0.00394 0.00048 0.00454 1.91616 A20 2.02927 -0.00178 -0.00600 -0.00634 -0.01308 2.01618 A21 1.93935 -0.00004 0.00074 -0.00411 -0.00328 1.93607 A22 1.83882 0.00181 -0.00891 0.00954 0.00090 1.83971 A23 1.86797 -0.00078 0.00897 -0.00202 0.00686 1.87483 A24 1.86799 0.00143 0.00225 0.00334 0.00570 1.87370 A25 1.93034 0.00047 0.00214 0.00515 0.00838 1.93872 A26 2.03383 -0.00222 -0.00633 -0.01071 -0.02069 2.01314 A27 1.93485 0.00103 0.00041 0.00094 0.00197 1.93682 A28 1.77801 0.00017 -0.00117 0.00058 0.00062 1.77863 A29 1.90184 -0.00015 -0.00134 0.00114 -0.00045 1.90139 A30 1.87594 0.00069 0.00635 0.00335 0.01084 1.88677 A31 1.76136 0.00220 -0.01187 -0.00449 -0.01979 1.74158 A32 1.78950 0.00674 -0.01002 0.01864 0.00866 1.79816 A33 1.94226 -0.00070 -0.00002 0.00346 0.00374 1.94599 A34 2.14745 -0.00135 -0.01481 -0.01358 -0.03316 2.11429 D1 0.00525 -0.00005 -0.00079 -0.00141 -0.00220 0.00305 D2 -3.13202 0.00005 -0.00066 -0.00059 -0.00129 -3.13330 D3 -3.14146 -0.00008 -0.00075 -0.00113 -0.00187 3.13986 D4 0.00446 0.00002 -0.00062 -0.00031 -0.00096 0.00350 D5 -0.00921 -0.00005 0.00081 -0.00023 0.00061 -0.00860 D6 3.13186 0.00000 0.00110 -0.00012 0.00097 3.13283 D7 3.13747 -0.00002 0.00077 -0.00050 0.00028 3.13775 D8 -0.00465 0.00002 0.00106 -0.00040 0.00064 -0.00400 D9 0.00981 0.00013 -0.00016 0.00215 0.00194 0.01175 D10 -3.10956 0.00007 -0.00161 -0.00300 -0.00470 -3.11426 D11 -3.13608 0.00002 -0.00028 0.00133 0.00104 -3.13504 D12 0.02773 -0.00003 -0.00173 -0.00381 -0.00560 0.02213 D13 -0.02072 -0.00010 0.00104 -0.00124 -0.00014 -0.02086 D14 3.13255 -0.00046 0.00639 -0.00288 0.00362 3.13617 D15 3.09693 -0.00004 0.00258 0.00428 0.00700 3.10392 D16 -0.03298 -0.00040 0.00792 0.00264 0.01075 -0.02223 D17 0.85202 -0.00072 0.01142 -0.00244 0.00914 0.86117 D18 2.93305 0.00005 -0.00140 0.00606 0.00486 2.93791 D19 -1.20809 0.00058 -0.00239 0.00225 -0.00017 -1.20826 D20 -2.26605 -0.00078 0.00992 -0.00790 0.00213 -2.26392 D21 -0.18502 -0.00001 -0.00290 0.00061 -0.00216 -0.18718 D22 1.95702 0.00052 -0.00389 -0.00321 -0.00718 1.94984 D23 0.01708 0.00000 -0.00103 -0.00038 -0.00144 0.01564 D24 -3.12620 -0.00005 -0.00128 0.00012 -0.00114 -3.12734 D25 -3.13531 0.00034 -0.00597 0.00115 -0.00496 -3.14027 D26 0.00459 0.00029 -0.00621 0.00165 -0.00466 -0.00007 D27 -2.20304 0.00037 -0.03924 -0.02598 -0.06485 -2.26789 D28 -0.18407 -0.00052 -0.04336 -0.02847 -0.07154 -0.25562 D29 1.96856 -0.00045 -0.03927 -0.03149 -0.07129 1.89728 D30 0.94987 0.00002 -0.03407 -0.02756 -0.06121 0.88866 D31 2.96883 -0.00087 -0.03818 -0.03005 -0.06789 2.90094 D32 -1.16171 -0.00079 -0.03409 -0.03308 -0.06764 -1.22935 D33 -0.00191 0.00007 0.00011 0.00111 0.00121 -0.00070 D34 3.14021 0.00002 -0.00018 0.00101 0.00084 3.14105 D35 3.14138 0.00012 0.00036 0.00061 0.00090 -3.14090 D36 0.00032 0.00007 0.00007 0.00050 0.00054 0.00085 D37 0.50999 0.00201 0.02654 0.01848 0.04461 0.55460 D38 -1.49598 -0.00011 0.03427 0.01039 0.04459 -1.45139 D39 2.63009 0.00160 0.02089 0.02225 0.04296 2.67305 D40 0.62412 -0.00052 0.02861 0.01416 0.04293 0.66705 D41 -1.66893 0.00217 0.02803 0.02575 0.05365 -1.61528 D42 2.60829 0.00005 0.03575 0.01766 0.05363 2.66191 D43 0.68196 0.00178 0.07846 0.05271 0.13016 0.81213 D44 2.78425 0.00129 0.07684 0.05376 0.12994 2.91419 D45 -1.50082 0.00146 0.07722 0.05654 0.13382 -1.36700 D46 -0.79098 -0.00352 -0.06596 -0.04710 -0.11175 -0.90273 D47 1.09741 0.00486 -0.08308 -0.02715 -0.11020 0.98721 Item Value Threshold Converged? Maximum Force 0.006744 0.000450 NO RMS Force 0.001377 0.000300 NO Maximum Displacement 0.150726 0.001800 NO RMS Displacement 0.029874 0.001200 NO Predicted change in Energy=-5.335315D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.920780 -0.509549 1.235118 2 6 0 -3.551887 -0.543249 1.001588 3 6 0 -2.859768 0.605860 0.557996 4 6 0 -3.574025 1.793460 0.368408 5 6 0 -4.963917 1.817538 0.596374 6 6 0 -5.635522 0.679394 1.026165 7 1 0 -1.225875 -0.434595 -0.331884 8 1 0 -5.442758 -1.402422 1.575276 9 1 0 -2.998991 -1.469193 1.156721 10 6 0 -1.406362 0.456617 0.303641 11 6 0 -2.950697 3.078507 -0.092203 12 1 0 -5.517513 2.742660 0.434048 13 1 0 -6.709223 0.705622 1.200685 14 1 0 -3.241770 3.926066 0.571610 15 16 0 -0.603458 1.867319 -0.587743 16 8 0 -1.534898 3.125514 -0.023079 17 1 0 -3.253708 3.316335 -1.134931 18 1 0 -0.855066 0.306851 1.246198 19 8 0 -0.891546 1.575067 -1.997155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389079 0.000000 3 C 2.439345 1.412889 0.000000 4 C 2.805136 2.421078 1.398750 0.000000 5 C 2.413543 2.780530 2.428390 1.408668 0.000000 6 C 1.402891 2.415987 2.815919 2.433835 1.389656 7 H 4.014155 2.683335 2.131675 3.311865 4.461695 8 H 1.088756 2.154690 3.426353 3.893887 3.399365 9 H 2.149497 1.089556 2.164186 3.405438 3.870081 10 C 3.761949 2.467821 1.483023 2.547569 3.820209 11 C 4.303157 3.830787 2.558322 1.500682 2.473305 12 H 3.402157 3.870787 3.412461 2.163893 1.090261 13 H 2.162488 3.401189 3.904012 3.421336 2.155839 14 H 4.788946 4.500648 3.342137 2.167878 2.722553 15 S 5.254674 4.126747 2.827530 3.121530 4.518651 16 O 5.124543 4.310222 2.905440 2.466915 3.721921 17 H 4.799339 4.421540 3.219917 2.163742 2.858080 18 H 4.146886 2.838195 2.140527 3.220755 4.425732 19 O 5.570273 4.533998 3.367797 3.583194 4.834190 6 7 8 9 10 6 C 0.000000 7 H 4.746604 0.000000 8 H 2.161629 4.728218 0.000000 9 H 3.403640 2.535800 2.480250 0.000000 10 C 4.296215 1.109381 4.622291 2.640636 0.000000 11 C 3.770248 3.921013 5.391622 4.716325 3.068546 12 H 2.149790 5.394419 4.299965 4.960334 4.705801 13 H 1.088108 5.806545 2.487590 4.300881 5.383960 14 H 4.059255 4.888302 5.851879 5.432322 3.934159 15 S 5.416413 2.398265 6.228056 4.462516 1.851837 16 O 4.888715 3.586813 6.190986 4.964557 2.691891 17 H 4.158946 4.338948 5.865478 5.312046 3.695966 18 H 4.799996 1.782578 4.906814 2.785454 1.102167 19 O 5.696314 2.631282 6.507014 4.863721 2.609526 11 12 13 14 15 11 C 0.000000 12 H 2.641643 0.000000 13 H 4.629110 2.481417 0.000000 14 H 1.115225 2.568731 4.773911 0.000000 15 S 2.687390 5.094920 6.467486 3.541641 0.000000 16 O 1.418265 4.027004 5.841842 1.976853 1.664175 17 H 1.111602 2.813469 4.920519 1.812235 3.069672 18 H 3.723582 5.322703 5.867899 4.387498 2.421095 19 O 3.182653 5.354773 6.695332 4.201107 1.467941 16 17 18 19 16 O 0.000000 17 H 2.055951 0.000000 18 H 3.165137 4.525511 0.000000 19 O 2.591287 3.058636 3.482677 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.987201 -0.878555 0.085499 2 6 0 1.740323 -1.448547 -0.137987 3 6 0 0.575697 -0.651278 -0.203295 4 6 0 0.696147 0.734125 -0.052793 5 6 0 1.962192 1.304264 0.184730 6 6 0 3.100148 0.509630 0.253693 7 1 0 -0.796615 -2.200070 0.308605 8 1 0 3.876894 -1.504143 0.135256 9 1 0 1.652634 -2.527606 -0.260763 10 6 0 -0.710822 -1.359396 -0.410166 11 6 0 -0.463963 1.684380 -0.109406 12 1 0 2.048003 2.383365 0.314533 13 1 0 4.074892 0.957128 0.436994 14 1 0 -0.257552 2.528181 -0.808777 15 16 0 -2.233943 -0.337272 -0.155879 16 8 0 -1.662866 1.147618 -0.644192 17 1 0 -0.689467 2.097366 0.897693 18 1 0 -0.766731 -1.785892 -1.424931 19 8 0 -2.427199 -0.387581 1.298416 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1998036 0.7178075 0.5953681 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1460556437 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\endo product min pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.006403 -0.000315 -0.001976 Ang= 0.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.766537937972E-01 A.U. after 17 cycles NFock= 16 Conv=0.42D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001529104 0.000302420 0.000216595 2 6 0.001494150 -0.000935606 0.000299776 3 6 -0.002329752 -0.002070728 -0.000002989 4 6 -0.000266839 0.000709364 -0.000154329 5 6 -0.000224259 0.001306275 0.000295918 6 6 -0.000499872 -0.001265848 0.000482071 7 1 0.000322518 -0.002240763 0.001037299 8 1 0.000110102 -0.000150091 0.000014161 9 1 -0.000383173 -0.000109628 0.000065716 10 6 0.007688990 0.007315140 -0.004376200 11 6 -0.005268367 0.002936763 -0.001075146 12 1 -0.000148921 -0.000193522 0.000046799 13 1 -0.000067252 0.000140474 -0.000060276 14 1 0.000277083 -0.000089667 -0.000725767 15 16 -0.007114924 -0.010738156 -0.001190505 16 8 0.004918838 0.002736543 0.002909153 17 1 0.000423825 -0.000516484 -0.000352422 18 1 0.000391468 -0.000639363 0.001573286 19 8 0.002205490 0.003502878 0.000996859 ------------------------------------------------------------------- Cartesian Forces: Max 0.010738156 RMS 0.002732413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006005006 RMS 0.001386713 Search for a local minimum. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -7.24D-04 DEPred=-5.34D-04 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 3.47D-01 DXNew= 2.6124D+00 1.0419D+00 Trust test= 1.36D+00 RLast= 3.47D-01 DXMaxT set to 1.55D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00344 0.01820 0.01830 0.01990 0.02021 Eigenvalues --- 0.02057 0.02124 0.02155 0.02210 0.02292 Eigenvalues --- 0.03458 0.05511 0.06793 0.07846 0.08023 Eigenvalues --- 0.09124 0.11854 0.12539 0.12867 0.13363 Eigenvalues --- 0.16000 0.16001 0.16002 0.16083 0.19967 Eigenvalues --- 0.20448 0.21999 0.22589 0.22708 0.24364 Eigenvalues --- 0.24716 0.33651 0.33674 0.33685 0.33725 Eigenvalues --- 0.36602 0.37189 0.37243 0.37332 0.38561 Eigenvalues --- 0.39882 0.40360 0.41431 0.42064 0.43732 Eigenvalues --- 0.48405 0.48745 0.51118 0.54595 0.71669 Eigenvalues --- 1.12515 RFO step: Lambda=-6.50509744D-04 EMin= 3.43510629D-03 Quartic linear search produced a step of 0.66994. Iteration 1 RMS(Cart)= 0.02489316 RMS(Int)= 0.00101414 Iteration 2 RMS(Cart)= 0.00086861 RMS(Int)= 0.00056258 Iteration 3 RMS(Cart)= 0.00000136 RMS(Int)= 0.00056258 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62498 0.00144 -0.00062 0.00372 0.00321 2.62819 R2 2.65108 0.00004 -0.00097 -0.00042 -0.00124 2.64984 R3 2.05745 0.00007 -0.00057 0.00044 -0.00013 2.05732 R4 2.66997 0.00103 -0.00172 0.00032 -0.00144 2.66853 R5 2.05896 -0.00009 -0.00051 -0.00024 -0.00075 2.05821 R6 2.64325 0.00324 -0.00083 0.00502 0.00436 2.64761 R7 2.80251 0.00395 0.00196 0.00719 0.00976 2.81227 R8 2.66200 0.00105 -0.00172 0.00123 -0.00059 2.66141 R9 2.83588 0.00220 0.00118 0.00407 0.00499 2.84087 R10 2.62607 0.00136 -0.00054 0.00345 0.00295 2.62902 R11 2.06029 -0.00010 -0.00053 -0.00008 -0.00061 2.05969 R12 2.05623 0.00006 -0.00056 0.00045 -0.00011 2.05612 R13 2.09643 0.00126 -0.00061 0.00226 0.00164 2.09807 R14 3.49946 -0.00601 0.01354 -0.01367 0.00014 3.49961 R15 2.08279 0.00163 -0.00146 0.00450 0.00304 2.08583 R16 2.10747 -0.00057 0.00041 -0.00272 -0.00231 2.10516 R17 2.68013 0.00452 0.00242 0.01010 0.01192 2.69205 R18 2.10062 0.00010 0.00037 -0.00054 -0.00017 2.10045 R19 3.14484 0.00232 -0.00295 0.00119 -0.00213 3.14271 R20 2.77401 -0.00209 0.00403 -0.00163 0.00239 2.77640 A1 2.09162 0.00030 0.00021 0.00017 0.00049 2.09211 A2 2.10028 -0.00033 0.00000 -0.00140 -0.00144 2.09884 A3 2.09128 0.00003 -0.00022 0.00123 0.00096 2.09224 A4 2.11273 -0.00013 -0.00043 -0.00070 -0.00122 2.11151 A5 2.09065 -0.00034 0.00029 -0.00206 -0.00172 2.08894 A6 2.07979 0.00047 0.00013 0.00276 0.00294 2.08273 A7 2.07481 -0.00006 0.00015 0.00145 0.00149 2.07630 A8 2.03989 0.00006 -0.00073 0.00011 -0.00017 2.03972 A9 2.16837 0.00001 0.00065 -0.00146 -0.00121 2.16716 A10 2.09026 -0.00054 0.00057 -0.00206 -0.00119 2.08906 A11 2.16102 0.00038 -0.00214 0.00234 -0.00106 2.15996 A12 2.03182 0.00016 0.00155 -0.00021 0.00228 2.03410 A13 2.10935 0.00010 -0.00059 0.00074 -0.00008 2.10927 A14 2.08450 0.00018 0.00041 0.00100 0.00153 2.08602 A15 2.08933 -0.00028 0.00018 -0.00174 -0.00144 2.08789 A16 2.08742 0.00033 0.00009 0.00039 0.00051 2.08794 A17 2.09355 -0.00001 -0.00017 0.00102 0.00083 2.09438 A18 2.10221 -0.00032 0.00008 -0.00140 -0.00134 2.10087 A19 1.91616 -0.00063 0.00304 -0.00128 0.00196 1.91812 A20 2.01618 -0.00073 -0.00876 -0.00082 -0.01008 2.00611 A21 1.93607 0.00013 -0.00220 -0.00575 -0.00790 1.92817 A22 1.83971 0.00158 0.00060 0.01789 0.01877 1.85848 A23 1.87483 -0.00075 0.00459 -0.00976 -0.00528 1.86955 A24 1.87370 0.00044 0.00382 -0.00001 0.00370 1.87740 A25 1.93872 0.00063 0.00561 0.00427 0.01074 1.94947 A26 2.01314 -0.00217 -0.01386 -0.00569 -0.02198 1.99117 A27 1.93682 0.00070 0.00132 0.00063 0.00215 1.93897 A28 1.77863 0.00015 0.00042 0.00168 0.00298 1.78161 A29 1.90139 -0.00007 -0.00030 0.00218 0.00166 1.90305 A30 1.88677 0.00078 0.00726 -0.00277 0.00517 1.89194 A31 1.74158 0.00215 -0.01326 0.00564 -0.01004 1.73154 A32 1.79816 0.00556 0.00580 0.02547 0.03148 1.82964 A33 1.94599 -0.00115 0.00250 -0.00139 0.00159 1.94759 A34 2.11429 -0.00129 -0.02221 -0.00358 -0.02901 2.08528 D1 0.00305 -0.00002 -0.00147 -0.00101 -0.00248 0.00058 D2 -3.13330 0.00008 -0.00086 -0.00088 -0.00179 -3.13509 D3 3.13986 -0.00006 -0.00125 -0.00036 -0.00159 3.13827 D4 0.00350 0.00004 -0.00064 -0.00023 -0.00090 0.00260 D5 -0.00860 -0.00006 0.00041 -0.00047 -0.00003 -0.00864 D6 3.13283 -0.00002 0.00065 -0.00016 0.00049 3.13332 D7 3.13775 -0.00002 0.00019 -0.00111 -0.00091 3.13684 D8 -0.00400 0.00002 0.00043 -0.00080 -0.00039 -0.00439 D9 0.01175 0.00012 0.00130 0.00181 0.00304 0.01480 D10 -3.11426 0.00013 -0.00315 -0.00506 -0.00831 -3.12257 D11 -3.13504 0.00002 0.00069 0.00166 0.00235 -3.13270 D12 0.02213 0.00004 -0.00375 -0.00520 -0.00901 0.01312 D13 -0.02086 -0.00013 -0.00009 -0.00110 -0.00112 -0.02198 D14 3.13617 -0.00039 0.00242 -0.00640 -0.00379 3.13238 D15 3.10392 -0.00015 0.00469 0.00633 0.01114 3.11506 D16 -0.02223 -0.00040 0.00720 0.00103 0.00847 -0.01376 D17 0.86117 -0.00088 0.00613 -0.01197 -0.00570 0.85546 D18 2.93791 0.00020 0.00325 0.00974 0.01326 2.95117 D19 -1.20826 0.00036 -0.00011 0.00446 0.00443 -1.20383 D20 -2.26392 -0.00086 0.00143 -0.01927 -0.01774 -2.28166 D21 -0.18718 0.00022 -0.00145 0.00244 0.00122 -0.18595 D22 1.94984 0.00038 -0.00481 -0.00284 -0.00761 1.94223 D23 0.01564 0.00006 -0.00097 -0.00037 -0.00137 0.01427 D24 -3.12734 -0.00001 -0.00076 -0.00001 -0.00076 -3.12810 D25 -3.14027 0.00030 -0.00332 0.00457 0.00108 -3.13919 D26 -0.00007 0.00023 -0.00312 0.00493 0.00169 0.00162 D27 -2.26789 0.00017 -0.04345 -0.00695 -0.05018 -2.31807 D28 -0.25562 -0.00060 -0.04793 -0.00548 -0.05320 -0.30882 D29 1.89728 -0.00065 -0.04776 -0.01308 -0.06126 1.83602 D30 0.88866 -0.00007 -0.04101 -0.01207 -0.05274 0.83592 D31 2.90094 -0.00084 -0.04548 -0.01060 -0.05577 2.84517 D32 -1.22935 -0.00089 -0.04531 -0.01820 -0.06382 -1.29317 D33 -0.00070 0.00003 0.00081 0.00114 0.00194 0.00124 D34 3.14105 -0.00001 0.00056 0.00083 0.00141 -3.14072 D35 -3.14090 0.00010 0.00061 0.00078 0.00132 -3.13957 D36 0.00085 0.00006 0.00036 0.00047 0.00080 0.00165 D37 0.55460 0.00127 0.02989 0.00048 0.03003 0.58463 D38 -1.45139 0.00012 0.02987 -0.00751 0.02238 -1.42902 D39 2.67305 0.00117 0.02878 0.01136 0.03991 2.71295 D40 0.66705 0.00002 0.02876 0.00337 0.03225 0.69930 D41 -1.61528 0.00125 0.03594 0.00861 0.04448 -1.57080 D42 2.66191 0.00011 0.03593 0.00062 0.03682 2.69873 D43 0.81213 0.00082 0.08720 0.00424 0.09045 0.90258 D44 2.91419 0.00056 0.08705 0.00763 0.09410 3.00829 D45 -1.36700 0.00085 0.08965 0.00978 0.09934 -1.26766 D46 -0.90273 -0.00260 -0.07487 -0.00499 -0.07913 -0.98187 D47 0.98721 0.00428 -0.07382 0.02575 -0.04815 0.93906 Item Value Threshold Converged? Maximum Force 0.006005 0.000450 NO RMS Force 0.001387 0.000300 NO Maximum Displacement 0.131143 0.001800 NO RMS Displacement 0.025193 0.001200 NO Predicted change in Energy=-5.286338D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.922970 -0.509559 1.240821 2 6 0 -3.553796 -0.547591 0.999631 3 6 0 -2.862987 0.598628 0.549006 4 6 0 -3.575360 1.790603 0.362788 5 6 0 -4.963193 1.818386 0.600717 6 6 0 -5.635472 0.680546 1.035276 7 1 0 -1.219279 -0.450453 -0.328382 8 1 0 -5.444271 -1.401166 1.585099 9 1 0 -3.004358 -1.475179 1.154432 10 6 0 -1.404111 0.448599 0.296278 11 6 0 -2.947418 3.075263 -0.101240 12 1 0 -5.516732 2.743924 0.442778 13 1 0 -6.708005 0.710611 1.215906 14 1 0 -3.265916 3.939307 0.525647 15 16 0 -0.613786 1.872545 -0.585391 16 8 0 -1.530099 3.112845 0.037308 17 1 0 -3.201826 3.284291 -1.162862 18 1 0 -0.860845 0.301735 1.245812 19 8 0 -0.907340 1.644464 -2.006790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390776 0.000000 3 C 2.439307 1.412125 0.000000 4 C 2.806731 2.423465 1.401056 0.000000 5 C 2.414680 2.782693 2.429270 1.408355 0.000000 6 C 1.402232 2.417222 2.815998 2.434857 1.391216 7 H 4.022837 2.687568 2.138260 3.324329 4.475237 8 H 1.088689 2.155286 3.425739 3.895415 3.400876 9 H 2.149642 1.089158 2.164994 3.408529 3.871848 10 C 3.767307 2.471487 1.488187 2.553375 3.825712 11 C 4.307538 3.834668 2.561966 1.503325 2.477061 12 H 3.402143 3.872631 3.414080 2.164289 1.089940 13 H 2.162355 3.402775 3.904031 3.421645 2.156384 14 H 4.801012 4.521038 3.364972 2.176973 2.717479 15 S 5.251527 4.124683 2.822875 3.110736 4.508562 16 O 5.107038 4.291877 2.891317 2.457103 3.712033 17 H 4.809712 4.414021 3.202826 2.167543 2.891626 18 H 4.142353 2.834422 2.140621 3.219480 4.421045 19 O 5.595720 4.565895 3.383847 3.571356 4.824861 6 7 8 9 10 6 C 0.000000 7 H 4.758306 0.000000 8 H 2.161570 4.734534 0.000000 9 H 3.403544 2.536790 2.478735 0.000000 10 C 4.301667 1.110251 4.626617 2.645399 0.000000 11 C 3.775179 3.933031 5.395964 4.720855 3.072326 12 H 2.150042 5.409883 4.300223 4.961784 4.712074 13 H 1.088052 5.818849 2.488559 4.300983 5.389402 14 H 4.061286 4.918138 5.864155 5.457146 3.962824 15 S 5.409690 2.414331 6.225896 4.466438 1.851911 16 O 4.875050 3.595474 6.171928 4.946854 2.679767 17 H 4.187354 4.309891 5.876509 5.297301 3.660877 18 H 4.794256 1.781109 4.901304 2.785753 1.103775 19 O 5.704256 2.702413 6.539210 4.911515 2.642158 11 12 13 14 15 11 C 0.000000 12 H 2.647096 0.000000 13 H 4.633408 2.480165 0.000000 14 H 1.114002 2.549899 4.769582 0.000000 15 S 2.669601 5.084812 6.460206 3.541145 0.000000 16 O 1.424571 4.024147 5.828424 1.983576 1.663048 17 H 1.111512 2.868601 4.957384 1.812241 3.004072 18 H 3.723009 5.318500 5.861514 4.419834 2.425239 19 O 3.136913 5.334388 6.701161 4.152400 1.469207 16 17 18 19 16 O 0.000000 17 H 2.065060 0.000000 18 H 3.132207 4.491942 0.000000 19 O 2.592741 2.943792 3.519162 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.993885 -0.865340 0.087434 2 6 0 1.748603 -1.446750 -0.125855 3 6 0 0.578908 -0.657939 -0.186588 4 6 0 0.689640 0.731648 -0.046075 5 6 0 1.953206 1.311670 0.178510 6 6 0 3.097957 0.523985 0.246185 7 1 0 -0.785046 -2.225293 0.318571 8 1 0 3.887674 -1.485099 0.135224 9 1 0 1.670431 -2.526796 -0.242705 10 6 0 -0.707339 -1.377215 -0.393738 11 6 0 -0.480952 1.673075 -0.104495 12 1 0 2.034393 2.391769 0.300026 13 1 0 4.070147 0.980271 0.420846 14 1 0 -0.276092 2.544268 -0.767863 15 16 0 -2.226482 -0.346264 -0.151010 16 8 0 -1.648053 1.113318 -0.699432 17 1 0 -0.747143 2.043797 0.908997 18 1 0 -0.752400 -1.802459 -1.411312 19 8 0 -2.442160 -0.330698 1.302197 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2051266 0.7172380 0.5965265 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1268998628 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\endo product min pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.006448 0.000888 -0.001312 Ang= 0.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772978829067E-01 A.U. after 16 cycles NFock= 15 Conv=0.84D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000740543 0.000500578 0.000011649 2 6 0.000487191 -0.000218029 -0.000077188 3 6 -0.000107706 -0.001470371 -0.000052871 4 6 -0.000579961 0.001037525 0.000084326 5 6 0.000169256 0.000395926 0.000220997 6 6 0.000075764 -0.000815221 0.000213182 7 1 0.000274790 -0.000561886 0.001038388 8 1 0.000073631 -0.000127609 0.000026170 9 1 -0.000191854 -0.000094334 0.000033418 10 6 0.003472609 0.006843928 -0.005511348 11 6 -0.002405577 0.001047986 -0.000226898 12 1 -0.000085055 -0.000061158 0.000032631 13 1 -0.000063442 0.000117687 -0.000022968 14 1 0.000333503 -0.000652033 -0.000587031 15 16 -0.001914291 -0.011938721 -0.001229577 16 8 -0.000333792 0.004085059 0.001688707 17 1 0.000384608 -0.000433757 0.000032710 18 1 0.000541031 0.000067944 0.000609463 19 8 0.000609837 0.002276487 0.003716239 ------------------------------------------------------------------- Cartesian Forces: Max 0.011938721 RMS 0.002263467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007559989 RMS 0.001071150 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -6.44D-04 DEPred=-5.29D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 2.58D-01 DXNew= 2.6124D+00 7.7325D-01 Trust test= 1.22D+00 RLast= 2.58D-01 DXMaxT set to 1.55D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00419 0.01819 0.01828 0.01995 0.02020 Eigenvalues --- 0.02063 0.02123 0.02154 0.02211 0.02291 Eigenvalues --- 0.03476 0.04990 0.06654 0.07727 0.07886 Eigenvalues --- 0.09224 0.11719 0.12426 0.12724 0.13125 Eigenvalues --- 0.15946 0.16000 0.16001 0.16021 0.17337 Eigenvalues --- 0.20003 0.21594 0.22001 0.22720 0.24336 Eigenvalues --- 0.24708 0.33651 0.33674 0.33685 0.33722 Eigenvalues --- 0.35946 0.37155 0.37239 0.37394 0.38336 Eigenvalues --- 0.39869 0.40397 0.41249 0.41970 0.43886 Eigenvalues --- 0.47982 0.48454 0.51130 0.53985 0.69963 Eigenvalues --- 1.11926 RFO step: Lambda=-2.48582809D-04 EMin= 4.19147495D-03 Quartic linear search produced a step of 0.45472. Iteration 1 RMS(Cart)= 0.01258461 RMS(Int)= 0.00021222 Iteration 2 RMS(Cart)= 0.00014978 RMS(Int)= 0.00013789 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00013789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62819 0.00051 0.00146 0.00040 0.00189 2.63007 R2 2.64984 -0.00034 -0.00057 -0.00210 -0.00263 2.64721 R3 2.05732 0.00008 -0.00006 0.00009 0.00003 2.05735 R4 2.66853 0.00030 -0.00066 -0.00138 -0.00205 2.66648 R5 2.05821 -0.00001 -0.00034 -0.00022 -0.00056 2.05765 R6 2.64761 0.00147 0.00198 0.00096 0.00296 2.65057 R7 2.81227 0.00113 0.00444 0.00074 0.00533 2.81759 R8 2.66141 0.00013 -0.00027 -0.00136 -0.00166 2.65974 R9 2.84087 0.00024 0.00227 -0.00008 0.00211 2.84298 R10 2.62902 0.00045 0.00134 0.00026 0.00161 2.63062 R11 2.05969 -0.00001 -0.00028 -0.00012 -0.00039 2.05930 R12 2.05612 0.00006 -0.00005 0.00007 0.00002 2.05615 R13 2.09807 -0.00008 0.00075 0.00007 0.00082 2.09889 R14 3.49961 -0.00756 0.00006 -0.01609 -0.01594 3.48366 R15 2.08583 0.00078 0.00138 0.00317 0.00455 2.09038 R16 2.10516 -0.00093 -0.00105 -0.00294 -0.00399 2.10117 R17 2.69205 0.00162 0.00542 0.00343 0.00871 2.70075 R18 2.10045 -0.00020 -0.00008 -0.00063 -0.00071 2.09975 R19 3.14271 0.00412 -0.00097 0.00304 0.00200 3.14471 R20 2.77640 -0.00407 0.00109 -0.00471 -0.00362 2.77278 A1 2.09211 0.00017 0.00022 0.00003 0.00028 2.09238 A2 2.09884 -0.00022 -0.00066 -0.00097 -0.00164 2.09720 A3 2.09224 0.00005 0.00044 0.00094 0.00136 2.09360 A4 2.11151 0.00000 -0.00056 -0.00017 -0.00075 2.11075 A5 2.08894 -0.00022 -0.00078 -0.00120 -0.00196 2.08697 A6 2.08273 0.00022 0.00134 0.00137 0.00272 2.08544 A7 2.07630 -0.00023 0.00068 0.00042 0.00106 2.07736 A8 2.03972 0.00013 -0.00008 0.00115 0.00117 2.04089 A9 2.16716 0.00011 -0.00055 -0.00155 -0.00222 2.16494 A10 2.08906 -0.00012 -0.00054 -0.00082 -0.00128 2.08779 A11 2.15996 -0.00029 -0.00048 0.00078 -0.00004 2.15992 A12 2.03410 0.00041 0.00104 0.00005 0.00133 2.03543 A13 2.10927 0.00003 -0.00004 0.00043 0.00033 2.10960 A14 2.08602 0.00010 0.00069 0.00037 0.00110 2.08712 A15 2.08789 -0.00013 -0.00065 -0.00080 -0.00143 2.08647 A16 2.08794 0.00015 0.00023 0.00015 0.00039 2.08833 A17 2.09438 0.00005 0.00038 0.00085 0.00122 2.09561 A18 2.10087 -0.00020 -0.00061 -0.00100 -0.00161 2.09925 A19 1.91812 -0.00048 0.00089 -0.00114 -0.00028 1.91784 A20 2.00611 0.00081 -0.00458 0.00485 0.00014 2.00625 A21 1.92817 0.00008 -0.00359 -0.00261 -0.00622 1.92195 A22 1.85848 0.00041 0.00853 0.00915 0.01774 1.87622 A23 1.86955 -0.00029 -0.00240 -0.00691 -0.00935 1.86019 A24 1.87740 -0.00059 0.00168 -0.00386 -0.00225 1.87515 A25 1.94947 0.00043 0.00489 -0.00004 0.00508 1.95454 A26 1.99117 -0.00099 -0.00999 0.00301 -0.00756 1.98361 A27 1.93897 0.00008 0.00098 -0.00045 0.00051 1.93948 A28 1.78161 -0.00014 0.00135 -0.00106 0.00053 1.78214 A29 1.90305 0.00011 0.00076 0.00253 0.00322 1.90627 A30 1.89194 0.00053 0.00235 -0.00406 -0.00158 1.89036 A31 1.73154 0.00082 -0.00456 0.00712 0.00198 1.73352 A32 1.82964 0.00181 0.01432 0.00855 0.02295 1.85259 A33 1.94759 -0.00132 0.00072 -0.00722 -0.00646 1.94113 A34 2.08528 -0.00086 -0.01319 0.00285 -0.01108 2.07420 D1 0.00058 0.00002 -0.00113 0.00005 -0.00107 -0.00050 D2 -3.13509 0.00009 -0.00081 -0.00031 -0.00114 -3.13624 D3 3.13827 -0.00002 -0.00072 0.00039 -0.00033 3.13795 D4 0.00260 0.00005 -0.00041 0.00002 -0.00040 0.00221 D5 -0.00864 -0.00005 -0.00001 0.00055 0.00055 -0.00808 D6 3.13332 -0.00003 0.00022 0.00022 0.00044 3.13376 D7 3.13684 0.00000 -0.00041 0.00022 -0.00019 3.13665 D8 -0.00439 0.00002 -0.00018 -0.00011 -0.00030 -0.00469 D9 0.01480 0.00006 0.00138 -0.00121 0.00015 0.01495 D10 -3.12257 0.00017 -0.00378 -0.00393 -0.00776 -3.13033 D11 -3.13270 -0.00001 0.00107 -0.00086 0.00021 -3.13249 D12 0.01312 0.00010 -0.00410 -0.00358 -0.00771 0.00541 D13 -0.02198 -0.00012 -0.00051 0.00176 0.00128 -0.02069 D14 3.13238 -0.00015 -0.00172 0.00129 -0.00035 3.13203 D15 3.11506 -0.00024 0.00507 0.00471 0.00980 3.12487 D16 -0.01376 -0.00027 0.00385 0.00423 0.00817 -0.00559 D17 0.85546 -0.00065 -0.00259 -0.01045 -0.01299 0.84247 D18 2.95117 0.00008 0.00603 0.00393 0.01005 2.96122 D19 -1.20383 -0.00005 0.00201 0.00033 0.00236 -1.20147 D20 -2.28166 -0.00053 -0.00807 -0.01333 -0.02135 -2.30301 D21 -0.18595 0.00020 0.00056 0.00104 0.00169 -0.18427 D22 1.94223 0.00007 -0.00346 -0.00256 -0.00599 1.93623 D23 0.01427 0.00010 -0.00062 -0.00119 -0.00183 0.01244 D24 -3.12810 0.00003 -0.00035 -0.00049 -0.00083 -3.12893 D25 -3.13919 0.00012 0.00049 -0.00075 -0.00031 -3.13950 D26 0.00162 0.00005 0.00077 -0.00005 0.00068 0.00231 D27 -2.31807 -0.00014 -0.02282 0.00077 -0.02200 -2.34007 D28 -0.30882 -0.00067 -0.02419 0.00135 -0.02280 -0.33162 D29 1.83602 -0.00064 -0.02786 -0.00214 -0.03011 1.80591 D30 0.83592 -0.00017 -0.02398 0.00032 -0.02357 0.81235 D31 2.84517 -0.00070 -0.02536 0.00090 -0.02438 2.82080 D32 -1.29317 -0.00067 -0.02902 -0.00259 -0.03168 -1.32486 D33 0.00124 -0.00002 0.00088 0.00001 0.00088 0.00212 D34 -3.14072 -0.00004 0.00064 0.00035 0.00100 -3.13973 D35 -3.13957 0.00005 0.00060 -0.00069 -0.00012 -3.13969 D36 0.00165 0.00003 0.00036 -0.00035 0.00000 0.00165 D37 0.58463 0.00007 0.01366 -0.00959 0.00400 0.58863 D38 -1.42902 0.00065 0.01017 -0.00705 0.00307 -1.42595 D39 2.71295 0.00028 0.01815 -0.00124 0.01692 2.72988 D40 0.69930 0.00085 0.01467 0.00130 0.01600 0.71530 D41 -1.57080 -0.00014 0.02023 -0.00657 0.01368 -1.55712 D42 2.69873 0.00043 0.01674 -0.00403 0.01275 2.71148 D43 0.90258 -0.00014 0.04113 -0.01697 0.02387 0.92644 D44 3.00829 -0.00023 0.04279 -0.01616 0.02646 3.03475 D45 -1.26766 0.00004 0.04517 -0.01540 0.02971 -1.23795 D46 -0.98187 -0.00055 -0.03598 0.01901 -0.01685 -0.99872 D47 0.93906 0.00145 -0.02189 0.02973 0.00776 0.94682 Item Value Threshold Converged? Maximum Force 0.007560 0.000450 NO RMS Force 0.001071 0.000300 NO Maximum Displacement 0.071433 0.001800 NO RMS Displacement 0.012606 0.001200 NO Predicted change in Energy=-1.996092D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.924577 -0.509456 1.243516 2 6 0 -3.555795 -0.550148 0.994885 3 6 0 -2.866588 0.594469 0.541139 4 6 0 -3.578015 1.789436 0.358717 5 6 0 -4.963307 1.818985 0.605862 6 6 0 -5.635223 0.681060 1.043474 7 1 0 -1.216257 -0.461738 -0.321439 8 1 0 -5.444313 -1.401103 1.590096 9 1 0 -3.009300 -1.479523 1.147262 10 6 0 -1.404473 0.446770 0.289140 11 6 0 -2.949025 3.073772 -0.108395 12 1 0 -5.517521 2.744648 0.452528 13 1 0 -6.706679 0.714299 1.229918 14 1 0 -3.276143 3.943624 0.502059 15 16 0 -0.617142 1.870351 -0.577999 16 8 0 -1.529665 3.109683 0.054936 17 1 0 -3.182442 3.268445 -1.177154 18 1 0 -0.866377 0.301963 1.244714 19 8 0 -0.894923 1.682265 -2.006427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391775 0.000000 3 C 2.438709 1.411041 0.000000 4 C 2.807312 2.424635 1.402624 0.000000 5 C 2.414485 2.783023 2.428963 1.407476 0.000000 6 C 1.400843 2.417076 2.815170 2.435056 1.392066 7 H 4.025295 2.685882 2.140842 3.332911 4.483522 8 H 1.088705 2.155204 3.424512 3.896011 3.401331 9 H 2.149089 1.088859 2.165455 3.410474 3.871875 10 C 3.770456 2.473885 1.491006 2.555754 3.827347 11 C 4.309291 3.836429 2.564300 1.504440 2.478303 12 H 3.400946 3.872751 3.414465 2.164005 1.089732 13 H 2.161862 3.403255 3.903214 3.421031 2.156183 14 H 4.805935 4.529356 3.374331 2.179954 2.715030 15 S 5.247418 4.119279 2.817863 3.106566 4.504810 16 O 5.102579 4.287548 2.889647 2.455824 3.709355 17 H 4.813233 4.408945 3.194127 2.168604 2.907157 18 H 4.138526 2.832221 2.140426 3.217227 4.415238 19 O 5.621733 4.590400 3.400126 3.578319 4.836786 6 7 8 9 10 6 C 0.000000 7 H 4.764057 0.000000 8 H 2.161167 4.734219 0.000000 9 H 3.402111 2.531398 2.476194 0.000000 10 C 4.303854 1.110684 4.628977 2.649991 0.000000 11 C 3.777239 3.943057 5.397762 4.723643 3.073241 12 H 2.149759 5.420407 4.299613 4.961598 4.714245 13 H 1.088065 5.825334 2.489623 4.300035 5.391663 14 H 4.062353 4.932393 5.869488 5.467909 3.971961 15 S 5.405990 2.421446 6.221304 4.463251 1.843475 16 O 4.871450 3.604849 6.166715 4.944018 2.676122 17 H 4.200224 4.302604 5.880341 5.289243 3.643219 18 H 4.788121 1.777215 4.896654 2.788425 1.106182 19 O 5.724924 2.745758 6.568035 4.940977 2.656260 11 12 13 14 15 11 C 0.000000 12 H 2.649553 0.000000 13 H 4.634454 2.478053 0.000000 14 H 1.111892 2.542395 4.767274 0.000000 15 S 2.665789 5.083316 6.456585 3.540519 0.000000 16 O 1.429177 4.024217 5.824081 1.986344 1.664107 17 H 1.111138 2.895310 4.973722 1.812292 2.982352 18 H 3.721728 5.312948 5.854859 4.429471 2.417487 19 O 3.123804 5.342615 6.722158 4.132367 1.467292 16 17 18 19 16 O 0.000000 17 H 2.067589 0.000000 18 H 3.120708 4.475447 0.000000 19 O 2.586433 2.904549 3.532133 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.997473 -0.861192 0.088538 2 6 0 1.751551 -1.446797 -0.115874 3 6 0 0.581259 -0.660627 -0.174118 4 6 0 0.689272 0.731451 -0.040679 5 6 0 1.952656 1.313889 0.172896 6 6 0 3.099634 0.527803 0.238921 7 1 0 -0.777364 -2.239603 0.320028 8 1 0 3.891877 -1.480214 0.134704 9 1 0 1.677381 -2.527416 -0.227116 10 6 0 -0.707127 -1.381723 -0.381918 11 6 0 -0.484870 1.670300 -0.098069 12 1 0 2.034355 2.394406 0.288333 13 1 0 4.071276 0.988056 0.406150 14 1 0 -0.282655 2.550629 -0.746477 15 16 0 -2.219685 -0.353017 -0.153156 16 8 0 -1.642744 1.103315 -0.714838 17 1 0 -0.766973 2.021269 0.917739 18 1 0 -0.745673 -1.805374 -1.403032 19 8 0 -2.465549 -0.304830 1.292587 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2118424 0.7163781 0.5959007 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0867061583 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\endo product min pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002594 0.000824 -0.000294 Ang= 0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775644589170E-01 A.U. after 16 cycles NFock= 15 Conv=0.72D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000241690 -0.000025255 0.000060454 2 6 0.000080337 -0.000083056 -0.000205094 3 6 0.001177904 -0.000694543 -0.000178130 4 6 -0.000196681 0.001000163 0.000222788 5 6 0.000077801 0.000230163 0.000052963 6 6 -0.000179182 -0.000234192 0.000054447 7 1 0.000311496 0.000373259 0.000529282 8 1 -0.000001444 -0.000118362 0.000032828 9 1 0.000017485 -0.000105840 0.000001713 10 6 0.000509527 0.004715372 -0.003953915 11 6 0.000386794 -0.000308196 -0.000073913 12 1 -0.000073393 0.000096977 0.000026375 13 1 -0.000099891 0.000066317 0.000029172 14 1 0.000088627 -0.000353157 -0.000228755 15 16 0.001978013 -0.009349959 -0.000793488 16 8 -0.003635445 0.003879895 0.001466791 17 1 0.000166896 -0.000274156 0.000062897 18 1 0.000329199 0.000377735 0.000066997 19 8 -0.000696352 0.000806835 0.002826587 ------------------------------------------------------------------- Cartesian Forces: Max 0.009349959 RMS 0.001748534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005959962 RMS 0.000867291 Search for a local minimum. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 13 DE= -2.67D-04 DEPred=-2.00D-04 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 2.6124D+00 3.0389D-01 Trust test= 1.34D+00 RLast= 1.01D-01 DXMaxT set to 1.55D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00387 0.01814 0.01841 0.01961 0.02020 Eigenvalues --- 0.02035 0.02123 0.02154 0.02206 0.02291 Eigenvalues --- 0.03448 0.04680 0.06585 0.07615 0.07885 Eigenvalues --- 0.09396 0.11897 0.12387 0.12680 0.14024 Eigenvalues --- 0.15349 0.16000 0.16002 0.16021 0.16502 Eigenvalues --- 0.19911 0.22000 0.22325 0.22902 0.24335 Eigenvalues --- 0.24707 0.33652 0.33681 0.33685 0.33717 Eigenvalues --- 0.35559 0.37128 0.37242 0.37390 0.38352 Eigenvalues --- 0.39876 0.40381 0.41366 0.42438 0.43901 Eigenvalues --- 0.48008 0.48457 0.51249 0.53097 0.66783 Eigenvalues --- 1.09144 RFO step: Lambda=-1.26207751D-04 EMin= 3.87306613D-03 Quartic linear search produced a step of 0.56836. Iteration 1 RMS(Cart)= 0.01320624 RMS(Int)= 0.00015629 Iteration 2 RMS(Cart)= 0.00015411 RMS(Int)= 0.00004776 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004776 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63007 0.00038 0.00107 0.00102 0.00211 2.63218 R2 2.64721 0.00019 -0.00149 0.00091 -0.00057 2.64664 R3 2.05735 0.00011 0.00002 0.00034 0.00035 2.05771 R4 2.66648 0.00024 -0.00116 0.00049 -0.00068 2.66581 R5 2.05765 0.00010 -0.00032 0.00032 0.00000 2.05764 R6 2.65057 0.00048 0.00168 0.00132 0.00299 2.65357 R7 2.81759 -0.00045 0.00303 -0.00068 0.00240 2.81999 R8 2.65974 0.00018 -0.00094 0.00052 -0.00044 2.65931 R9 2.84298 -0.00064 0.00120 -0.00056 0.00059 2.84357 R10 2.63062 0.00036 0.00091 0.00108 0.00199 2.63262 R11 2.05930 0.00012 -0.00022 0.00039 0.00017 2.05946 R12 2.05615 0.00011 0.00001 0.00034 0.00035 2.05650 R13 2.09889 -0.00054 0.00047 -0.00095 -0.00049 2.09840 R14 3.48366 -0.00596 -0.00906 -0.00550 -0.01451 3.46915 R15 2.09038 0.00017 0.00258 0.00092 0.00351 2.09389 R16 2.10117 -0.00043 -0.00227 -0.00071 -0.00297 2.09820 R17 2.70075 -0.00067 0.00495 -0.00074 0.00416 2.70491 R18 2.09975 -0.00014 -0.00040 -0.00004 -0.00044 2.09930 R19 3.14471 0.00462 0.00114 0.00311 0.00424 3.14894 R20 2.77278 -0.00272 -0.00206 -0.00083 -0.00288 2.76990 A1 2.09238 0.00004 0.00016 0.00016 0.00032 2.09270 A2 2.09720 -0.00008 -0.00093 -0.00034 -0.00128 2.09592 A3 2.09360 0.00004 0.00078 0.00019 0.00096 2.09456 A4 2.11075 0.00007 -0.00043 0.00002 -0.00042 2.11033 A5 2.08697 -0.00007 -0.00112 -0.00002 -0.00113 2.08584 A6 2.08544 0.00000 0.00154 0.00001 0.00156 2.08700 A7 2.07736 -0.00020 0.00060 -0.00029 0.00030 2.07765 A8 2.04089 0.00008 0.00066 0.00156 0.00227 2.04315 A9 2.16494 0.00012 -0.00126 -0.00127 -0.00260 2.16234 A10 2.08779 0.00016 -0.00073 0.00052 -0.00017 2.08762 A11 2.15992 -0.00051 -0.00002 -0.00256 -0.00274 2.15718 A12 2.03543 0.00035 0.00076 0.00200 0.00287 2.03830 A13 2.10960 -0.00005 0.00019 -0.00034 -0.00018 2.10942 A14 2.08712 0.00005 0.00062 0.00025 0.00089 2.08801 A15 2.08647 0.00000 -0.00081 0.00009 -0.00071 2.08576 A16 2.08833 -0.00002 0.00022 -0.00001 0.00021 2.08853 A17 2.09561 0.00007 0.00070 0.00028 0.00097 2.09658 A18 2.09925 -0.00005 -0.00092 -0.00027 -0.00118 2.09807 A19 1.91784 -0.00020 -0.00016 0.00157 0.00131 1.91915 A20 2.00625 0.00132 0.00008 0.00225 0.00229 2.00853 A21 1.92195 -0.00006 -0.00353 -0.00077 -0.00431 1.91764 A22 1.87622 -0.00048 0.01008 -0.00007 0.01000 1.88622 A23 1.86019 0.00006 -0.00532 -0.00052 -0.00583 1.85437 A24 1.87515 -0.00074 -0.00128 -0.00272 -0.00401 1.87114 A25 1.95454 0.00017 0.00288 0.00087 0.00383 1.95837 A26 1.98361 -0.00016 -0.00430 -0.00190 -0.00644 1.97717 A27 1.93948 -0.00021 0.00029 -0.00055 -0.00026 1.93922 A28 1.78214 -0.00024 0.00030 -0.00041 -0.00002 1.78212 A29 1.90627 0.00012 0.00183 0.00118 0.00298 1.90925 A30 1.89036 0.00033 -0.00090 0.00095 0.00011 1.89047 A31 1.73352 -0.00019 0.00113 -0.00239 -0.00138 1.73214 A32 1.85259 -0.00045 0.01305 -0.00206 0.01099 1.86359 A33 1.94113 -0.00093 -0.00367 -0.00730 -0.01097 1.93016 A34 2.07420 -0.00038 -0.00630 -0.00624 -0.01273 2.06147 D1 -0.00050 0.00003 -0.00061 0.00001 -0.00060 -0.00109 D2 -3.13624 0.00008 -0.00065 -0.00044 -0.00109 -3.13733 D3 3.13795 0.00000 -0.00019 0.00036 0.00017 3.13812 D4 0.00221 0.00004 -0.00022 -0.00009 -0.00032 0.00188 D5 -0.00808 -0.00003 0.00031 0.00146 0.00178 -0.00630 D6 3.13376 -0.00001 0.00025 0.00127 0.00152 3.13528 D7 3.13665 0.00001 -0.00011 0.00112 0.00102 3.13767 D8 -0.00469 0.00003 -0.00017 0.00093 0.00076 -0.00394 D9 0.01495 0.00002 0.00009 -0.00239 -0.00231 0.01264 D10 -3.13033 0.00016 -0.00441 -0.00339 -0.00782 -3.13815 D11 -3.13249 -0.00003 0.00012 -0.00194 -0.00182 -3.13432 D12 0.00541 0.00011 -0.00438 -0.00294 -0.00733 -0.00192 D13 -0.02069 -0.00008 0.00073 0.00326 0.00400 -0.01670 D14 3.13203 0.00001 -0.00020 0.00791 0.00773 3.13976 D15 3.12487 -0.00023 0.00557 0.00432 0.00989 3.13476 D16 -0.00559 -0.00014 0.00464 0.00897 0.01363 0.00803 D17 0.84247 -0.00029 -0.00738 -0.00293 -0.01029 0.83218 D18 2.96122 -0.00014 0.00571 -0.00022 0.00552 2.96674 D19 -1.20147 -0.00022 0.00134 -0.00278 -0.00143 -1.20289 D20 -2.30301 -0.00014 -0.01213 -0.00398 -0.01608 -2.31910 D21 -0.18427 0.00000 0.00096 -0.00127 -0.00028 -0.18454 D22 1.93623 -0.00007 -0.00341 -0.00383 -0.00722 1.92901 D23 0.01244 0.00009 -0.00104 -0.00183 -0.00287 0.00957 D24 -3.12893 0.00003 -0.00047 -0.00159 -0.00206 -3.13099 D25 -3.13950 0.00000 -0.00018 -0.00618 -0.00639 3.13730 D26 0.00231 -0.00006 0.00039 -0.00595 -0.00558 -0.00327 D27 -2.34007 -0.00030 -0.01250 -0.01704 -0.02952 -2.36959 D28 -0.33162 -0.00059 -0.01296 -0.01822 -0.03118 -0.36279 D29 1.80591 -0.00043 -0.01711 -0.01878 -0.03594 1.76997 D30 0.81235 -0.00021 -0.01340 -0.01251 -0.02587 0.78648 D31 2.82080 -0.00051 -0.01385 -0.01369 -0.02753 2.79327 D32 -1.32486 -0.00035 -0.01801 -0.01425 -0.03229 -1.35715 D33 0.00212 -0.00003 0.00050 -0.00056 -0.00006 0.00206 D34 -3.13973 -0.00005 0.00057 -0.00036 0.00021 -3.13952 D35 -3.13969 0.00003 -0.00007 -0.00079 -0.00087 -3.14056 D36 0.00165 0.00001 0.00000 -0.00060 -0.00060 0.00105 D37 0.58863 -0.00044 0.00227 0.00169 0.00395 0.59259 D38 -1.42595 0.00080 0.00175 0.01125 0.01296 -1.41298 D39 2.72988 -0.00017 0.00962 0.00518 0.01487 2.74475 D40 0.71530 0.00106 0.00909 0.01475 0.02388 0.73918 D41 -1.55712 -0.00070 0.00778 0.00323 0.01101 -1.54611 D42 2.71148 0.00054 0.00725 0.01279 0.02002 2.73151 D43 0.92644 -0.00033 0.01356 0.01781 0.03128 0.95773 D44 3.03475 -0.00036 0.01504 0.01762 0.03260 3.06735 D45 -1.23795 -0.00020 0.01688 0.01912 0.03598 -1.20197 D46 -0.99872 0.00037 -0.00958 -0.00905 -0.01857 -1.01729 D47 0.94682 -0.00053 0.00441 -0.01492 -0.01052 0.93630 Item Value Threshold Converged? Maximum Force 0.005960 0.000450 NO RMS Force 0.000867 0.000300 NO Maximum Displacement 0.057021 0.001800 NO RMS Displacement 0.013246 0.001200 NO Predicted change in Energy=-1.033811D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.926358 -0.510251 1.243458 2 6 0 -3.557730 -0.553275 0.988207 3 6 0 -2.868599 0.591380 0.535558 4 6 0 -3.579549 1.789200 0.357866 5 6 0 -4.963001 1.821159 0.613550 6 6 0 -5.635204 0.682365 1.051821 7 1 0 -1.210892 -0.465505 -0.316615 8 1 0 -5.445461 -1.402750 1.589380 9 1 0 -3.013686 -1.484900 1.135532 10 6 0 -1.404578 0.447600 0.284858 11 6 0 -2.947988 3.069690 -0.117268 12 1 0 -5.516959 2.748056 0.466223 13 1 0 -6.705653 0.718500 1.244501 14 1 0 -3.285757 3.948055 0.471963 15 16 0 -0.617978 1.869580 -0.569179 16 8 0 -1.530045 3.106520 0.074893 17 1 0 -3.159044 3.244470 -1.193842 18 1 0 -0.870182 0.305471 1.245052 19 8 0 -0.899101 1.712439 -1.999125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392892 0.000000 3 C 2.439075 1.410683 0.000000 4 C 2.808139 2.425901 1.404207 0.000000 5 C 2.415285 2.784438 2.430013 1.407245 0.000000 6 C 1.400544 2.418006 2.815832 2.435647 1.393122 7 H 4.029953 2.686617 2.142708 3.339035 4.491366 8 H 1.088891 2.155585 3.424517 3.897025 3.402735 9 H 2.149395 1.088859 2.166093 3.412433 3.873283 10 C 3.773503 2.476391 1.492274 2.556505 3.828457 11 C 4.310627 3.836631 2.564080 1.504751 2.480565 12 H 3.401392 3.874252 3.416119 2.164418 1.089822 13 H 2.162341 3.404779 3.904067 3.421264 2.156569 14 H 4.812824 4.538992 3.383095 2.181739 2.712357 15 S 5.245130 4.115558 2.814166 3.104315 4.503379 16 O 5.097207 4.282493 2.886151 2.452727 3.705063 17 H 4.812667 4.398085 3.180262 2.168509 2.923481 18 H 4.137386 2.833077 2.139812 3.213910 4.409906 19 O 5.627921 4.596294 3.400046 3.570167 4.832512 6 7 8 9 10 6 C 0.000000 7 H 4.771243 0.000000 8 H 2.161638 4.737385 0.000000 9 H 3.402411 2.529420 2.475127 0.000000 10 C 4.305989 1.110426 4.631880 2.654701 0.000000 11 C 3.779844 3.943963 5.399328 4.724205 3.069067 12 H 2.150345 5.429735 4.300672 4.963090 4.715577 13 H 1.088252 5.833639 2.491331 4.300867 5.394043 14 H 4.064587 4.940287 5.877419 5.480087 3.978320 15 S 5.404598 2.422387 6.218690 4.460717 1.835795 16 O 4.866543 3.607562 6.160979 4.940373 2.670147 17 H 4.211740 4.281208 5.879684 5.273903 3.617621 18 H 4.783808 1.774624 4.895892 2.795002 1.108039 19 O 5.727128 2.769747 6.576561 4.951821 2.659305 11 12 13 14 15 11 C 0.000000 12 H 2.653964 0.000000 13 H 4.637085 2.477459 0.000000 14 H 1.110318 2.533435 4.766815 0.000000 15 S 2.659593 5.083679 6.455556 3.538514 0.000000 16 O 1.431378 4.022079 5.818723 1.987051 1.666348 17 H 1.110903 2.926091 4.990438 1.812731 2.955933 18 H 3.716732 5.307102 5.850069 4.438591 2.408626 19 O 3.095392 5.336202 6.724958 4.098827 1.465766 16 17 18 19 16 O 0.000000 17 H 2.069385 0.000000 18 H 3.106537 4.452505 0.000000 19 O 2.577422 2.846566 3.536253 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.999484 -0.857580 0.089785 2 6 0 1.752738 -1.447121 -0.105692 3 6 0 0.581521 -0.663020 -0.164552 4 6 0 0.687725 0.731454 -0.038215 5 6 0 1.951225 1.317100 0.164083 6 6 0 3.100417 0.532324 0.229437 7 1 0 -0.775873 -2.248082 0.321509 8 1 0 3.894504 -1.476016 0.136277 9 1 0 1.681216 -2.528660 -0.209485 10 6 0 -0.708424 -1.383900 -0.372527 11 6 0 -0.491954 1.664274 -0.088012 12 1 0 2.032879 2.398475 0.272115 13 1 0 4.071975 0.996185 0.388181 14 1 0 -0.294150 2.557790 -0.716748 15 16 0 -2.216218 -0.359557 -0.154764 16 8 0 -1.637672 1.093833 -0.728925 17 1 0 -0.788299 1.989343 0.932093 18 1 0 -0.743525 -1.805332 -1.396692 19 8 0 -2.469281 -0.280329 1.286816 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2185996 0.7167293 0.5963223 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1814835065 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\endo product min pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002361 0.000224 -0.000346 Ang= 0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777117260199E-01 A.U. after 16 cycles NFock= 15 Conv=0.65D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000206762 0.000144469 -0.000069218 2 6 -0.000293006 0.000326972 -0.000237760 3 6 0.000994579 -0.000119045 -0.000149743 4 6 -0.000342323 0.000250541 0.000273939 5 6 0.000276274 -0.000268442 0.000028059 6 6 0.000199707 0.000016115 -0.000086670 7 1 0.000223204 0.000579612 0.000099270 8 1 0.000002215 0.000017789 -0.000018843 9 1 0.000061150 0.000004232 -0.000031334 10 6 -0.000829795 0.002855064 -0.002124426 11 6 0.001664535 -0.000853754 0.000305561 12 1 0.000032683 0.000043532 0.000034843 13 1 0.000029021 0.000001331 0.000031428 14 1 -0.000184960 -0.000020286 -0.000005912 15 16 0.003886904 -0.007095091 -0.000483060 16 8 -0.004848459 0.003855420 0.001317493 17 1 -0.000049364 -0.000089859 0.000000299 18 1 0.000062397 0.000338144 -0.000152138 19 8 -0.001091525 0.000013258 0.001268212 ------------------------------------------------------------------- Cartesian Forces: Max 0.007095091 RMS 0.001498094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004991003 RMS 0.000749250 Search for a local minimum. Step number 14 out of a maximum of 111 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 11 12 13 14 DE= -1.47D-04 DEPred=-1.03D-04 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 2.6124D+00 3.4080D-01 Trust test= 1.42D+00 RLast= 1.14D-01 DXMaxT set to 1.55D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00372 0.01754 0.01833 0.01894 0.02020 Eigenvalues --- 0.02025 0.02123 0.02153 0.02203 0.02291 Eigenvalues --- 0.03394 0.04604 0.06596 0.07458 0.07923 Eigenvalues --- 0.09235 0.11944 0.12359 0.12575 0.13775 Eigenvalues --- 0.15344 0.16000 0.16002 0.16027 0.16406 Eigenvalues --- 0.19741 0.22000 0.22604 0.23471 0.24357 Eigenvalues --- 0.24697 0.33651 0.33682 0.33685 0.33729 Eigenvalues --- 0.35708 0.37098 0.37239 0.37332 0.38375 Eigenvalues --- 0.39873 0.40258 0.41473 0.42392 0.44144 Eigenvalues --- 0.48395 0.48803 0.51311 0.51544 0.59833 Eigenvalues --- 1.01941 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-7.49649945D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.73757 -0.73757 Iteration 1 RMS(Cart)= 0.01134673 RMS(Int)= 0.00009571 Iteration 2 RMS(Cart)= 0.00009260 RMS(Int)= 0.00004427 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63218 -0.00032 0.00156 -0.00085 0.00072 2.63291 R2 2.64664 -0.00024 -0.00042 -0.00107 -0.00147 2.64517 R3 2.05771 -0.00002 0.00026 -0.00023 0.00003 2.05774 R4 2.66581 -0.00036 -0.00050 -0.00103 -0.00153 2.66428 R5 2.05764 0.00002 0.00000 -0.00010 -0.00010 2.05755 R6 2.65357 -0.00049 0.00221 -0.00096 0.00123 2.65479 R7 2.81999 -0.00107 0.00177 -0.00168 0.00013 2.82012 R8 2.65931 -0.00043 -0.00032 -0.00123 -0.00157 2.65774 R9 2.84357 -0.00078 0.00043 -0.00057 -0.00019 2.84338 R10 2.63262 -0.00029 0.00147 -0.00073 0.00075 2.63337 R11 2.05946 0.00002 0.00012 -0.00016 -0.00004 2.05943 R12 2.05650 -0.00002 0.00026 -0.00024 0.00002 2.05651 R13 2.09840 -0.00049 -0.00036 -0.00011 -0.00047 2.09793 R14 3.46915 -0.00384 -0.01070 -0.00458 -0.01524 3.45391 R15 2.09389 -0.00015 0.00259 0.00059 0.00317 2.09707 R16 2.09820 0.00004 -0.00219 0.00047 -0.00173 2.09647 R17 2.70491 -0.00147 0.00307 -0.00154 0.00148 2.70639 R18 2.09930 -0.00001 -0.00033 0.00039 0.00006 2.09936 R19 3.14894 0.00499 0.00312 0.00525 0.00837 3.15731 R20 2.76990 -0.00103 -0.00213 -0.00022 -0.00234 2.76755 A1 2.09270 -0.00003 0.00024 -0.00002 0.00023 2.09293 A2 2.09592 0.00002 -0.00094 0.00006 -0.00089 2.09503 A3 2.09456 0.00001 0.00071 -0.00004 0.00067 2.09523 A4 2.11033 0.00010 -0.00031 0.00005 -0.00028 2.11005 A5 2.08584 0.00002 -0.00084 0.00016 -0.00067 2.08518 A6 2.08700 -0.00011 0.00115 -0.00021 0.00095 2.08795 A7 2.07765 -0.00015 0.00022 -0.00010 0.00011 2.07776 A8 2.04315 -0.00017 0.00167 0.00028 0.00200 2.04516 A9 2.16234 0.00032 -0.00191 -0.00018 -0.00215 2.16019 A10 2.08762 0.00019 -0.00012 0.00018 0.00009 2.08771 A11 2.15718 -0.00037 -0.00202 -0.00103 -0.00321 2.15397 A12 2.03830 0.00018 0.00212 0.00082 0.00305 2.04135 A13 2.10942 -0.00003 -0.00013 -0.00007 -0.00023 2.10919 A14 2.08801 -0.00002 0.00065 -0.00013 0.00054 2.08855 A15 2.08576 0.00006 -0.00052 0.00020 -0.00031 2.08545 A16 2.08853 -0.00008 0.00015 -0.00001 0.00015 2.08868 A17 2.09658 0.00003 0.00072 -0.00006 0.00065 2.09723 A18 2.09807 0.00005 -0.00087 0.00007 -0.00080 2.09727 A19 1.91915 -0.00006 0.00097 0.00010 0.00099 1.92013 A20 2.00853 0.00126 0.00169 0.00340 0.00504 2.01357 A21 1.91764 -0.00021 -0.00318 -0.00060 -0.00377 1.91388 A22 1.88622 -0.00080 0.00737 -0.00191 0.00544 1.89165 A23 1.85437 0.00021 -0.00430 -0.00051 -0.00480 1.84957 A24 1.87114 -0.00048 -0.00296 -0.00079 -0.00373 1.86740 A25 1.95837 0.00005 0.00283 -0.00096 0.00194 1.96031 A26 1.97717 0.00015 -0.00475 0.00213 -0.00286 1.97430 A27 1.93922 -0.00032 -0.00019 -0.00131 -0.00148 1.93774 A28 1.78212 -0.00015 -0.00002 0.00070 0.00076 1.78288 A29 1.90925 0.00004 0.00220 -0.00044 0.00173 1.91098 A30 1.89047 0.00025 0.00008 0.00002 0.00017 1.89064 A31 1.73214 -0.00078 -0.00102 -0.00002 -0.00112 1.73102 A32 1.86359 -0.00118 0.00811 -0.00253 0.00555 1.86914 A33 1.93016 -0.00051 -0.00809 -0.00589 -0.01393 1.91622 A34 2.06147 -0.00013 -0.00939 0.00102 -0.00853 2.05294 D1 -0.00109 0.00002 -0.00044 0.00003 -0.00041 -0.00150 D2 -3.13733 0.00006 -0.00081 -0.00036 -0.00117 -3.13850 D3 3.13812 -0.00001 0.00013 0.00019 0.00032 3.13844 D4 0.00188 0.00003 -0.00024 -0.00021 -0.00045 0.00144 D5 -0.00630 -0.00002 0.00132 0.00135 0.00267 -0.00363 D6 3.13528 0.00000 0.00112 0.00122 0.00234 3.13762 D7 3.13767 0.00002 0.00075 0.00119 0.00195 3.13961 D8 -0.00394 0.00003 0.00056 0.00106 0.00161 -0.00232 D9 0.01264 0.00002 -0.00171 -0.00218 -0.00389 0.00875 D10 -3.13815 0.00013 -0.00577 -0.00211 -0.00789 3.13714 D11 -3.13432 -0.00002 -0.00134 -0.00179 -0.00313 -3.13744 D12 -0.00192 0.00009 -0.00541 -0.00172 -0.00713 -0.00905 D13 -0.01670 -0.00006 0.00295 0.00293 0.00588 -0.01082 D14 3.13976 0.00002 0.00570 0.00499 0.01069 -3.13274 D15 3.13476 -0.00019 0.00730 0.00285 0.01014 -3.13828 D16 0.00803 -0.00011 0.01005 0.00491 0.01495 0.02298 D17 0.83218 -0.00011 -0.00759 -0.00207 -0.00965 0.82253 D18 2.96674 -0.00030 0.00407 -0.00205 0.00203 2.96877 D19 -1.20289 -0.00020 -0.00105 -0.00115 -0.00220 -1.20510 D20 -2.31910 0.00001 -0.01186 -0.00200 -0.01385 -2.33295 D21 -0.18454 -0.00018 -0.00020 -0.00198 -0.00216 -0.18671 D22 1.92901 -0.00008 -0.00533 -0.00108 -0.00640 1.92261 D23 0.00957 0.00007 -0.00212 -0.00159 -0.00371 0.00586 D24 -3.13099 0.00001 -0.00152 -0.00179 -0.00331 -3.13430 D25 3.13730 0.00000 -0.00471 -0.00353 -0.00826 3.12903 D26 -0.00327 -0.00006 -0.00411 -0.00373 -0.00786 -0.01113 D27 -2.36959 -0.00035 -0.02177 -0.00493 -0.02667 -2.39626 D28 -0.36279 -0.00041 -0.02299 -0.00330 -0.02629 -0.38908 D29 1.76997 -0.00021 -0.02651 -0.00270 -0.02924 1.74073 D30 0.78648 -0.00027 -0.01908 -0.00291 -0.02196 0.76452 D31 2.79327 -0.00033 -0.02030 -0.00128 -0.02158 2.77170 D32 -1.35715 -0.00013 -0.02382 -0.00068 -0.02453 -1.38168 D33 0.00206 -0.00003 -0.00004 -0.00057 -0.00061 0.00145 D34 -3.13952 -0.00005 0.00015 -0.00044 -0.00028 -3.13980 D35 -3.14056 0.00003 -0.00064 -0.00037 -0.00101 -3.14157 D36 0.00105 0.00001 -0.00044 -0.00024 -0.00068 0.00036 D37 0.59259 -0.00057 0.00292 -0.00337 -0.00047 0.59211 D38 -1.41298 0.00068 0.00956 0.00388 0.01344 -1.39954 D39 2.74475 -0.00039 0.01097 -0.00235 0.00864 2.75339 D40 0.73918 0.00086 0.01761 0.00490 0.02256 0.76174 D41 -1.54611 -0.00078 0.00812 -0.00427 0.00385 -1.54226 D42 2.73151 0.00047 0.01477 0.00299 0.01777 2.74928 D43 0.95773 -0.00044 0.02307 -0.00339 0.01963 0.97736 D44 3.06735 -0.00039 0.02405 -0.00302 0.02098 3.08833 D45 -1.20197 -0.00031 0.02654 -0.00318 0.02336 -1.17861 D46 -1.01729 0.00074 -0.01370 0.00698 -0.00666 -1.02395 D47 0.93630 -0.00111 -0.00776 0.00222 -0.00549 0.93081 Item Value Threshold Converged? Maximum Force 0.004991 0.000450 NO RMS Force 0.000749 0.000300 NO Maximum Displacement 0.050457 0.001800 NO RMS Displacement 0.011366 0.001200 NO Predicted change in Energy=-7.712409D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.927336 -0.510734 1.241221 2 6 0 -3.559463 -0.555308 0.980170 3 6 0 -2.870403 0.589871 0.531274 4 6 0 -3.580939 1.789408 0.358443 5 6 0 -4.961993 1.823369 0.622145 6 6 0 -5.634140 0.683745 1.059606 7 1 0 -1.206474 -0.466027 -0.311427 8 1 0 -5.446098 -1.404431 1.584608 9 1 0 -3.017355 -1.488985 1.121113 10 6 0 -1.405507 0.450296 0.282911 11 6 0 -2.947289 3.065394 -0.125622 12 1 0 -5.515248 2.751741 0.481780 13 1 0 -6.703335 0.722132 1.258752 14 1 0 -3.294317 3.951081 0.445262 15 16 0 -0.615659 1.866833 -0.559804 16 8 0 -1.531488 3.105852 0.086399 17 1 0 -3.143019 3.222002 -1.207906 18 1 0 -0.875060 0.309856 1.247472 19 8 0 -0.902641 1.731706 -1.989566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393274 0.000000 3 C 2.438510 1.409874 0.000000 4 C 2.807621 2.425840 1.404856 0.000000 5 C 2.415056 2.784488 2.429923 1.406415 0.000000 6 C 1.399763 2.417819 2.815349 2.435109 1.393519 7 H 4.032062 2.685656 2.143298 3.342723 4.496311 8 H 1.088909 2.155400 3.423589 3.896525 3.402849 9 H 2.149285 1.088807 2.165906 3.412793 3.873277 10 C 3.774284 2.477284 1.492342 2.555666 3.827402 11 C 4.310167 3.834973 2.562350 1.504650 2.482099 12 H 3.400903 3.874282 3.416334 2.163989 1.089802 13 H 2.162045 3.404907 3.903599 3.420379 2.156446 14 H 4.817478 4.545764 3.388928 2.182320 2.709168 15 S 5.242812 4.111480 2.811575 3.105166 4.504389 16 O 5.093633 4.279673 2.884574 2.450976 3.701372 17 H 4.807841 4.385108 3.166572 2.167383 2.934950 18 H 4.134531 2.833015 2.138397 3.209553 4.402815 19 O 5.627139 4.594395 3.395660 3.562268 4.827813 6 7 8 9 10 6 C 0.000000 7 H 4.775556 0.000000 8 H 2.161357 4.738140 0.000000 9 H 3.401780 2.525452 2.474019 0.000000 10 C 4.305704 1.110179 4.632581 2.657339 0.000000 11 C 3.781030 3.941560 5.398914 4.722460 3.063124 12 H 2.150494 5.435875 4.300555 4.963061 4.714464 13 H 1.088261 5.838892 2.491806 4.300516 5.393806 14 H 4.065424 4.943936 5.883008 5.488880 3.981137 15 S 5.404381 2.419295 6.215530 4.455911 1.827733 16 O 4.862663 3.608631 6.157228 4.938721 2.665796 17 H 4.217824 4.260920 5.874197 5.256760 3.594974 18 H 4.777440 1.772567 4.893550 2.800218 1.109719 19 O 5.725622 2.781815 6.576707 4.951888 2.656885 11 12 13 14 15 11 C 0.000000 12 H 2.657391 0.000000 13 H 4.638454 2.476802 0.000000 14 H 1.109404 2.524338 4.765426 0.000000 15 S 2.657360 5.086642 6.455795 3.539697 0.000000 16 O 1.432160 4.018963 5.814167 1.987652 1.670775 17 H 1.110935 2.950195 5.000960 1.813122 2.940080 18 H 3.711134 5.299097 5.842849 4.444645 2.399524 19 O 3.071416 5.331431 6.724497 4.071133 1.464526 16 17 18 19 16 O 0.000000 17 H 2.070206 0.000000 18 H 3.097836 4.433184 0.000000 19 O 2.567753 2.802011 3.535652 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.999303 -0.856367 0.091306 2 6 0 1.751623 -1.447380 -0.096331 3 6 0 0.581177 -0.663758 -0.157481 4 6 0 0.687622 0.731855 -0.036835 5 6 0 1.951355 1.318547 0.154934 6 6 0 3.101035 0.533753 0.219969 7 1 0 -0.776662 -2.251812 0.320101 8 1 0 3.893918 -1.475301 0.139335 9 1 0 1.680540 -2.529586 -0.192643 10 6 0 -0.709989 -1.382202 -0.366800 11 6 0 -0.496240 1.659668 -0.076864 12 1 0 2.034054 2.400546 0.255459 13 1 0 4.073129 0.999290 0.370366 14 1 0 -0.301581 2.564885 -0.687984 15 16 0 -2.214562 -0.365770 -0.157681 16 8 0 -1.634372 1.091022 -0.734420 17 1 0 -0.800085 1.962541 0.947891 18 1 0 -0.741798 -1.801210 -1.393882 19 8 0 -2.468607 -0.263738 1.281029 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2249984 0.7174409 0.5968080 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3225121430 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\endo product min pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001287 0.000045 -0.000075 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778175771487E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000293050 -0.000186082 0.000008283 2 6 -0.000242550 0.000139178 -0.000104137 3 6 0.000823963 0.000305792 -0.000215273 4 6 -0.000079910 -0.000028707 0.000116281 5 6 0.000087876 -0.000176457 -0.000028751 6 6 -0.000043653 0.000272563 -0.000102837 7 1 0.000128280 0.000468364 -0.000259837 8 1 -0.000038358 0.000021847 -0.000020512 9 1 0.000102459 0.000001199 -0.000029461 10 6 -0.001073101 0.000835440 -0.000230233 11 6 0.002306264 -0.000927366 0.000388911 12 1 0.000033178 0.000066277 0.000013599 13 1 0.000007719 -0.000031798 0.000037314 14 1 -0.000245336 0.000226427 0.000099958 15 16 0.004058749 -0.004052555 -0.000346853 16 8 -0.004763581 0.003320366 0.001327828 17 1 -0.000166287 0.000066249 -0.000057397 18 1 -0.000179173 0.000204544 -0.000236727 19 8 -0.001009587 -0.000525280 -0.000360157 ------------------------------------------------------------------- Cartesian Forces: Max 0.004763581 RMS 0.001184266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004443092 RMS 0.000585558 Search for a local minimum. Step number 15 out of a maximum of 111 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 11 12 13 14 15 DE= -1.06D-04 DEPred=-7.71D-05 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 9.09D-02 DXNew= 2.6124D+00 2.7277D-01 Trust test= 1.37D+00 RLast= 9.09D-02 DXMaxT set to 1.55D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00343 0.01696 0.01828 0.01905 0.02020 Eigenvalues --- 0.02028 0.02122 0.02153 0.02203 0.02291 Eigenvalues --- 0.03432 0.04911 0.06623 0.07228 0.07979 Eigenvalues --- 0.08750 0.11863 0.12334 0.12452 0.13157 Eigenvalues --- 0.15589 0.16000 0.16002 0.16027 0.16479 Eigenvalues --- 0.19662 0.21999 0.22498 0.22734 0.24330 Eigenvalues --- 0.24696 0.33651 0.33682 0.33685 0.33730 Eigenvalues --- 0.35986 0.36830 0.37227 0.37420 0.38402 Eigenvalues --- 0.39517 0.39930 0.41412 0.42212 0.43207 Eigenvalues --- 0.46348 0.48435 0.50362 0.51407 0.55511 Eigenvalues --- 0.91777 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-4.87109056D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.27147 -2.02694 0.75547 Iteration 1 RMS(Cart)= 0.00809163 RMS(Int)= 0.00005401 Iteration 2 RMS(Cart)= 0.00004685 RMS(Int)= 0.00003594 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003594 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63291 -0.00018 -0.00068 0.00117 0.00048 2.63339 R2 2.64517 0.00012 -0.00145 0.00211 0.00065 2.64582 R3 2.05774 -0.00001 -0.00022 0.00037 0.00014 2.05788 R4 2.66428 -0.00013 -0.00143 0.00159 0.00016 2.66443 R5 2.05755 0.00005 -0.00012 0.00039 0.00026 2.05781 R6 2.65479 -0.00049 -0.00070 0.00109 0.00039 2.65518 R7 2.82012 -0.00094 -0.00164 -0.00044 -0.00213 2.81799 R8 2.65774 -0.00017 -0.00166 0.00145 -0.00021 2.65753 R9 2.84338 -0.00050 -0.00069 0.00013 -0.00052 2.84285 R10 2.63337 -0.00015 -0.00055 0.00119 0.00064 2.63401 R11 2.05943 0.00004 -0.00018 0.00039 0.00022 2.05964 R12 2.05651 0.00000 -0.00024 0.00038 0.00013 2.05665 R13 2.09793 -0.00022 -0.00022 -0.00014 -0.00036 2.09757 R14 3.45391 -0.00135 -0.00841 0.00149 -0.00695 3.44696 R15 2.09707 -0.00032 0.00138 -0.00057 0.00082 2.09788 R16 2.09647 0.00031 0.00005 0.00037 0.00042 2.09689 R17 2.70639 -0.00185 -0.00126 -0.00275 -0.00397 2.70242 R18 2.09936 0.00009 0.00041 0.00027 0.00069 2.10005 R19 3.15731 0.00444 0.00744 0.00432 0.01176 3.16907 R20 2.76755 0.00060 -0.00080 0.00074 -0.00006 2.76749 A1 2.09293 -0.00007 0.00004 0.00003 0.00007 2.09300 A2 2.09503 0.00008 -0.00017 0.00013 -0.00003 2.09500 A3 2.09523 -0.00001 0.00012 -0.00016 -0.00003 2.09519 A4 2.11005 0.00008 -0.00003 -0.00005 -0.00008 2.10997 A5 2.08518 0.00006 0.00001 0.00027 0.00028 2.08545 A6 2.08795 -0.00014 0.00003 -0.00022 -0.00019 2.08775 A7 2.07776 -0.00005 -0.00009 -0.00010 -0.00018 2.07758 A8 2.04516 -0.00026 0.00084 0.00038 0.00120 2.04635 A9 2.16019 0.00031 -0.00078 -0.00029 -0.00103 2.15915 A10 2.08771 0.00015 0.00025 0.00040 0.00062 2.08833 A11 2.15397 -0.00015 -0.00201 -0.00150 -0.00341 2.15056 A12 2.04135 0.00000 0.00171 0.00106 0.00269 2.04404 A13 2.10919 -0.00001 -0.00016 -0.00023 -0.00038 2.10881 A14 2.08855 -0.00005 0.00002 0.00002 0.00003 2.08858 A15 2.08545 0.00006 0.00014 0.00021 0.00034 2.08579 A16 2.08868 -0.00009 0.00003 -0.00004 -0.00001 2.08867 A17 2.09723 0.00000 0.00010 -0.00008 0.00001 2.09725 A18 2.09727 0.00009 -0.00012 0.00012 0.00000 2.09727 A19 1.92013 0.00008 0.00026 0.00097 0.00129 1.92142 A20 2.01357 0.00073 0.00467 -0.00063 0.00408 2.01765 A21 1.91388 -0.00024 -0.00153 0.00022 -0.00132 1.91256 A22 1.89165 -0.00077 -0.00064 -0.00273 -0.00337 1.88828 A23 1.84957 0.00023 -0.00170 0.00169 -0.00002 1.84954 A24 1.86740 -0.00007 -0.00172 0.00066 -0.00104 1.86636 A25 1.96031 0.00000 -0.00043 0.00084 0.00035 1.96066 A26 1.97430 0.00035 0.00122 -0.00099 0.00039 1.97469 A27 1.93774 -0.00028 -0.00168 -0.00028 -0.00195 1.93580 A28 1.78288 -0.00015 0.00098 -0.00037 0.00055 1.78343 A29 1.91098 -0.00003 -0.00005 -0.00076 -0.00080 1.91018 A30 1.89064 0.00014 0.00013 0.00159 0.00169 1.89233 A31 1.73102 -0.00080 -0.00038 -0.00271 -0.00301 1.72801 A32 1.86914 -0.00127 -0.00125 -0.00329 -0.00459 1.86455 A33 1.91622 -0.00002 -0.00943 -0.00094 -0.01046 1.90577 A34 2.05294 -0.00011 -0.00123 -0.00530 -0.00638 2.04655 D1 -0.00150 0.00001 -0.00007 -0.00026 -0.00032 -0.00183 D2 -3.13850 0.00005 -0.00066 -0.00011 -0.00076 -3.13926 D3 3.13844 -0.00002 0.00027 -0.00046 -0.00020 3.13824 D4 0.00144 0.00002 -0.00032 -0.00031 -0.00063 0.00080 D5 -0.00363 -0.00002 0.00205 0.00048 0.00252 -0.00111 D6 3.13762 0.00000 0.00182 0.00058 0.00240 3.14002 D7 3.13961 0.00001 0.00170 0.00069 0.00239 -3.14118 D8 -0.00232 0.00003 0.00148 0.00079 0.00228 -0.00004 D9 0.00875 0.00003 -0.00320 -0.00049 -0.00368 0.00507 D10 3.13714 0.00010 -0.00413 -0.00091 -0.00501 3.13213 D11 -3.13744 -0.00001 -0.00260 -0.00064 -0.00324 -3.14068 D12 -0.00905 0.00007 -0.00353 -0.00106 -0.00458 -0.01363 D13 -0.01082 -0.00006 0.00446 0.00100 0.00544 -0.00537 D14 -3.13274 -0.00002 0.00775 0.00295 0.01067 -3.12207 D15 -3.13828 -0.00014 0.00542 0.00144 0.00686 -3.13143 D16 0.02298 -0.00010 0.00871 0.00339 0.01208 0.03506 D17 0.82253 0.00004 -0.00450 0.00140 -0.00313 0.81940 D18 2.96877 -0.00038 -0.00158 -0.00193 -0.00355 2.96522 D19 -1.20510 -0.00015 -0.00172 -0.00134 -0.00308 -1.20818 D20 -2.33295 0.00011 -0.00546 0.00096 -0.00453 -2.33747 D21 -0.18671 -0.00031 -0.00254 -0.00237 -0.00495 -0.19166 D22 1.92261 -0.00007 -0.00268 -0.00178 -0.00448 1.91813 D23 0.00586 0.00006 -0.00255 -0.00079 -0.00333 0.00253 D24 -3.13430 0.00001 -0.00265 -0.00054 -0.00319 -3.13749 D25 3.12903 0.00002 -0.00568 -0.00264 -0.00830 3.12073 D26 -0.01113 -0.00003 -0.00578 -0.00239 -0.00816 -0.01929 D27 -2.39626 -0.00027 -0.01161 -0.00845 -0.02007 -2.41633 D28 -0.38908 -0.00024 -0.00987 -0.00901 -0.01889 -0.40797 D29 1.74073 -0.00002 -0.01002 -0.00786 -0.01785 1.72288 D30 0.76452 -0.00023 -0.00838 -0.00654 -0.01495 0.74957 D31 2.77170 -0.00020 -0.00664 -0.00710 -0.01377 2.75793 D32 -1.38168 0.00002 -0.00679 -0.00595 -0.01273 -1.39441 D33 0.00145 -0.00002 -0.00074 0.00004 -0.00070 0.00075 D34 -3.13980 -0.00003 -0.00051 -0.00006 -0.00058 -3.14038 D35 -3.14157 0.00003 -0.00064 -0.00021 -0.00084 3.14078 D36 0.00036 0.00001 -0.00041 -0.00031 -0.00072 -0.00036 D37 0.59211 -0.00037 -0.00359 0.00476 0.00120 0.59331 D38 -1.39954 0.00037 0.00730 0.00793 0.01523 -1.38431 D39 2.75339 -0.00036 -0.00024 0.00342 0.00314 2.75654 D40 0.76174 0.00039 0.01064 0.00659 0.01718 0.77892 D41 -1.54226 -0.00049 -0.00342 0.00440 0.00098 -1.54127 D42 2.74928 0.00025 0.00746 0.00757 0.01502 2.76430 D43 0.97736 -0.00035 0.00133 0.01199 0.01339 0.99075 D44 3.08833 -0.00027 0.00205 0.01226 0.01435 3.10268 D45 -1.17861 -0.00032 0.00251 0.01185 0.01438 -1.16423 D46 -1.02395 0.00060 0.00557 -0.00932 -0.00380 -1.02775 D47 0.93081 -0.00118 0.00096 -0.01449 -0.01349 0.91732 Item Value Threshold Converged? Maximum Force 0.004443 0.000450 NO RMS Force 0.000586 0.000300 NO Maximum Displacement 0.034946 0.001800 NO RMS Displacement 0.008104 0.001200 NO Predicted change in Energy=-4.027381D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.927728 -0.511760 1.237627 2 6 0 -3.560066 -0.556750 0.974183 3 6 0 -2.870233 0.590030 0.530329 4 6 0 -3.580741 1.790298 0.360808 5 6 0 -4.960820 1.825667 0.628815 6 6 0 -5.633400 0.684956 1.063847 7 1 0 -1.202329 -0.461948 -0.308924 8 1 0 -5.447188 -1.406720 1.576878 9 1 0 -3.018581 -1.491765 1.109621 10 6 0 -1.405693 0.453490 0.284951 11 6 0 -2.944910 3.062018 -0.130705 12 1 0 -5.512941 2.755627 0.493707 13 1 0 -6.701877 0.724200 1.267023 14 1 0 -3.299351 3.953568 0.426769 15 16 0 -0.612216 1.864995 -0.554822 16 8 0 -1.533230 3.107603 0.093238 17 1 0 -3.133071 3.205688 -1.216493 18 1 0 -0.877892 0.314018 1.251601 19 8 0 -0.915498 1.734586 -1.981620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393530 0.000000 3 C 2.438749 1.409958 0.000000 4 C 2.807607 2.425962 1.405063 0.000000 5 C 2.415638 2.785193 2.430443 1.406307 0.000000 6 C 1.400107 2.418384 2.815803 2.435047 1.393857 7 H 4.033968 2.685941 2.143107 3.343352 4.498755 8 H 1.088983 2.155672 3.423884 3.896586 3.403484 9 H 2.149799 1.088946 2.165977 3.413016 3.874122 10 C 3.774126 2.477287 1.491218 2.554143 3.826231 11 C 4.309964 3.833364 2.559935 1.504373 2.483813 12 H 3.401721 3.875102 3.416878 2.164005 1.089916 13 H 2.162421 3.405519 3.904128 3.420421 2.156807 14 H 4.821644 4.550890 3.392382 2.182491 2.707262 15 S 5.242659 4.110051 2.811001 3.107426 4.506983 16 O 5.092350 4.279207 2.883886 2.449324 3.698456 17 H 4.802387 4.374623 3.156286 2.166014 2.941137 18 H 4.133192 2.833594 2.136782 3.205979 4.398095 19 O 5.613163 4.580473 3.382437 3.548745 4.815319 6 7 8 9 10 6 C 0.000000 7 H 4.778523 0.000000 8 H 2.161709 4.740009 0.000000 9 H 3.402570 2.524196 2.474610 0.000000 10 C 4.305085 1.109988 4.632833 2.658102 0.000000 11 C 3.782242 3.935314 5.398783 4.720251 3.057185 12 H 2.151104 5.438601 4.301479 4.964022 4.713057 13 H 1.088331 5.842567 2.492202 4.301388 5.393266 14 H 4.066630 4.943231 5.888009 5.495158 3.982035 15 S 5.406002 2.413164 6.214919 4.452954 1.824053 16 O 4.860318 3.607344 6.156247 4.938976 2.664083 17 H 4.219678 4.242995 5.867911 5.243089 3.579493 18 H 4.773646 1.772744 4.893384 2.804204 1.110152 19 O 5.712721 2.775778 6.562540 4.938427 2.649310 11 12 13 14 15 11 C 0.000000 12 H 2.660554 0.000000 13 H 4.640457 2.477556 0.000000 14 H 1.109624 2.517841 4.765714 0.000000 15 S 2.655975 5.090161 6.457902 3.542083 0.000000 16 O 1.430059 4.015266 5.811479 1.986474 1.676999 17 H 1.111298 2.964982 5.006198 1.813087 2.930866 18 H 3.706054 5.293348 5.838432 4.448610 2.395679 19 O 3.050652 5.320361 6.712432 4.050552 1.464493 16 17 18 19 16 O 0.000000 17 H 2.069905 0.000000 18 H 3.094413 4.420303 0.000000 19 O 2.563553 2.768969 3.531734 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.997817 -0.856732 0.092581 2 6 0 1.749401 -1.447884 -0.091598 3 6 0 0.579476 -0.663600 -0.156072 4 6 0 0.686875 0.732355 -0.037839 5 6 0 1.951070 1.319626 0.148226 6 6 0 3.100755 0.534299 0.213978 7 1 0 -0.781083 -2.250490 0.316755 8 1 0 3.892035 -1.476145 0.143438 9 1 0 1.677244 -2.530586 -0.182983 10 6 0 -0.711505 -1.379377 -0.367637 11 6 0 -0.500304 1.655821 -0.068722 12 1 0 2.034228 2.402153 0.243819 13 1 0 4.073590 1.000037 0.359393 14 1 0 -0.307402 2.570846 -0.666036 15 16 0 -2.216101 -0.369550 -0.158800 16 8 0 -1.632946 1.092974 -0.736101 17 1 0 -0.806075 1.943348 0.960265 18 1 0 -0.741790 -1.795872 -1.396254 19 8 0 -2.455135 -0.257666 1.281715 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2263150 0.7185898 0.5976791 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4533303766 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\endo product min pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000217 -0.000368 -0.000026 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778954807406E-01 A.U. after 15 cycles NFock= 14 Conv=0.94D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000294343 0.000130101 -0.000090421 2 6 -0.000266300 0.000229917 -0.000007838 3 6 -0.000241366 0.000321459 -0.000074109 4 6 -0.000126492 -0.000433637 0.000032139 5 6 0.000088717 -0.000352934 0.000015890 6 6 0.000272033 0.000164196 -0.000095445 7 1 -0.000010345 0.000032506 -0.000264723 8 1 -0.000001241 0.000089950 -0.000033497 9 1 0.000017592 0.000072969 -0.000016586 10 6 -0.000013141 -0.000077357 0.000598321 11 6 0.001220769 -0.000390724 0.000287114 12 1 0.000060960 -0.000030403 0.000003524 13 1 0.000079334 -0.000043611 0.000002012 14 1 -0.000220667 0.000212775 0.000070549 15 16 0.002115217 -0.001912345 -0.000264455 16 8 -0.002464457 0.002241544 0.001131428 17 1 -0.000193713 0.000105418 -0.000081734 18 1 -0.000246307 0.000001027 -0.000106458 19 8 -0.000364935 -0.000360853 -0.001105711 ------------------------------------------------------------------- Cartesian Forces: Max 0.002464457 RMS 0.000666634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002930660 RMS 0.000361472 Search for a local minimum. Step number 16 out of a maximum of 111 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 11 12 13 14 15 16 DE= -7.79D-05 DEPred=-4.03D-05 R= 1.93D+00 TightC=F SS= 1.41D+00 RLast= 6.59D-02 DXNew= 2.6124D+00 1.9777D-01 Trust test= 1.93D+00 RLast= 6.59D-02 DXMaxT set to 1.55D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00358 0.01702 0.01827 0.01913 0.02019 Eigenvalues --- 0.02030 0.02122 0.02153 0.02202 0.02291 Eigenvalues --- 0.03494 0.04888 0.06485 0.06745 0.07897 Eigenvalues --- 0.08480 0.11760 0.12361 0.12387 0.13248 Eigenvalues --- 0.15201 0.16000 0.16002 0.16021 0.16322 Eigenvalues --- 0.19349 0.20804 0.22001 0.22669 0.24308 Eigenvalues --- 0.24689 0.33452 0.33653 0.33686 0.33691 Eigenvalues --- 0.33766 0.36330 0.37242 0.37526 0.37960 Eigenvalues --- 0.38514 0.39907 0.40900 0.41549 0.42630 Eigenvalues --- 0.44876 0.48438 0.49754 0.52367 0.55928 Eigenvalues --- 0.80210 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-1.98788509D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.39623 -0.12094 -0.65662 0.38133 Iteration 1 RMS(Cart)= 0.00268737 RMS(Int)= 0.00003152 Iteration 2 RMS(Cart)= 0.00000596 RMS(Int)= 0.00003098 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63339 -0.00046 -0.00041 -0.00029 -0.00071 2.63268 R2 2.64582 -0.00032 0.00007 -0.00048 -0.00042 2.64539 R3 2.05788 -0.00008 -0.00007 -0.00015 -0.00022 2.05766 R4 2.66443 -0.00034 -0.00010 -0.00031 -0.00040 2.66403 R5 2.05781 -0.00006 0.00008 -0.00015 -0.00007 2.05774 R6 2.65518 -0.00047 -0.00065 -0.00030 -0.00094 2.65424 R7 2.81799 -0.00015 -0.00172 0.00063 -0.00112 2.81687 R8 2.65753 -0.00036 -0.00035 -0.00032 -0.00066 2.65687 R9 2.84285 -0.00008 -0.00048 0.00025 -0.00020 2.84265 R10 2.63401 -0.00046 -0.00030 -0.00033 -0.00063 2.63338 R11 2.05964 -0.00006 0.00001 -0.00011 -0.00010 2.05954 R12 2.05665 -0.00008 -0.00008 -0.00013 -0.00021 2.05644 R13 2.09757 0.00011 -0.00009 0.00047 0.00038 2.09795 R14 3.44696 0.00006 -0.00142 -0.00003 -0.00148 3.44548 R15 2.09788 -0.00021 -0.00014 -0.00014 -0.00028 2.09760 R16 2.09689 0.00028 0.00082 0.00018 0.00101 2.09789 R17 2.70242 -0.00080 -0.00275 -0.00051 -0.00323 2.69919 R18 2.10005 0.00013 0.00046 0.00026 0.00072 2.10076 R19 3.16907 0.00293 0.00535 0.00373 0.00908 3.17815 R20 2.76749 0.00118 0.00043 0.00053 0.00096 2.76845 A1 2.09300 -0.00002 -0.00003 0.00002 -0.00002 2.09298 A2 2.09500 0.00006 0.00023 0.00006 0.00029 2.09529 A3 2.09519 -0.00004 -0.00020 -0.00008 -0.00028 2.09492 A4 2.10997 0.00004 0.00005 -0.00006 0.00000 2.10997 A5 2.08545 0.00003 0.00036 -0.00005 0.00030 2.08575 A6 2.08775 -0.00008 -0.00041 0.00011 -0.00030 2.08746 A7 2.07758 -0.00003 -0.00015 0.00007 -0.00008 2.07750 A8 2.04635 -0.00027 0.00016 -0.00027 -0.00014 2.04621 A9 2.15915 0.00030 -0.00001 0.00020 0.00022 2.15937 A10 2.08833 0.00000 0.00033 -0.00009 0.00021 2.08854 A11 2.15056 0.00015 -0.00119 0.00023 -0.00086 2.14970 A12 2.04404 -0.00016 0.00081 -0.00012 0.00062 2.04466 A13 2.10881 0.00003 -0.00015 0.00004 -0.00009 2.10872 A14 2.08858 -0.00005 -0.00018 0.00001 -0.00017 2.08841 A15 2.08579 0.00002 0.00032 -0.00005 0.00026 2.08606 A16 2.08867 -0.00002 -0.00004 0.00003 -0.00001 2.08866 A17 2.09725 -0.00003 -0.00019 -0.00008 -0.00026 2.09698 A18 2.09727 0.00006 0.00023 0.00005 0.00028 2.09754 A19 1.92142 0.00004 0.00028 -0.00030 0.00004 1.92146 A20 2.01765 0.00005 0.00213 -0.00093 0.00123 2.01888 A21 1.91256 -0.00016 0.00009 -0.00039 -0.00032 1.91225 A22 1.88828 -0.00028 -0.00365 0.00032 -0.00333 1.88495 A23 1.84954 0.00010 0.00089 0.00011 0.00099 1.85054 A24 1.86636 0.00025 0.00009 0.00131 0.00140 1.86776 A25 1.96066 -0.00001 -0.00079 0.00011 -0.00073 1.95993 A26 1.97469 0.00011 0.00182 -0.00031 0.00167 1.97637 A27 1.93580 -0.00014 -0.00108 -0.00047 -0.00156 1.93424 A28 1.78343 0.00000 0.00043 0.00073 0.00111 1.78454 A29 1.91018 -0.00007 -0.00097 -0.00083 -0.00180 1.90839 A30 1.89233 0.00013 0.00068 0.00085 0.00149 1.89382 A31 1.72801 -0.00040 -0.00097 -0.00046 -0.00138 1.72663 A32 1.86455 -0.00034 -0.00448 0.00165 -0.00285 1.86170 A33 1.90577 0.00020 -0.00380 0.00033 -0.00355 1.90222 A34 2.04655 -0.00022 -0.00002 -0.00228 -0.00218 2.04437 D1 -0.00183 0.00000 -0.00001 -0.00017 -0.00018 -0.00201 D2 -3.13926 0.00003 -0.00021 -0.00022 -0.00042 -3.13968 D3 3.13824 -0.00002 -0.00006 -0.00013 -0.00019 3.13805 D4 0.00080 0.00001 -0.00025 -0.00019 -0.00043 0.00037 D5 -0.00111 -0.00002 0.00105 0.00002 0.00107 -0.00004 D6 3.14002 0.00000 0.00102 0.00006 0.00108 3.14110 D7 -3.14118 0.00000 0.00110 -0.00001 0.00108 -3.14009 D8 -0.00004 0.00001 0.00106 0.00003 0.00109 0.00104 D9 0.00507 0.00004 -0.00165 0.00026 -0.00138 0.00370 D10 3.13213 0.00007 -0.00118 -0.00031 -0.00147 3.13065 D11 -3.14068 0.00001 -0.00145 0.00031 -0.00113 3.14137 D12 -0.01363 0.00004 -0.00098 -0.00026 -0.00123 -0.01486 D13 -0.00537 -0.00006 0.00225 -0.00022 0.00203 -0.00335 D14 -3.12207 -0.00009 0.00422 -0.00067 0.00354 -3.11854 D15 -3.13143 -0.00009 0.00174 0.00039 0.00213 -3.12929 D16 0.03506 -0.00011 0.00371 -0.00006 0.00364 0.03870 D17 0.81940 0.00002 0.00003 -0.00022 -0.00021 0.81920 D18 2.96522 -0.00028 -0.00295 -0.00073 -0.00370 2.96151 D19 -1.20818 -0.00003 -0.00128 0.00005 -0.00124 -1.20942 D20 -2.33747 0.00004 0.00053 -0.00082 -0.00031 -2.33778 D21 -0.19166 -0.00025 -0.00245 -0.00133 -0.00381 -0.19547 D22 1.91813 -0.00001 -0.00078 -0.00056 -0.00135 1.91679 D23 0.00253 0.00004 -0.00125 0.00008 -0.00116 0.00137 D24 -3.13749 0.00001 -0.00139 -0.00003 -0.00142 -3.13891 D25 3.12073 0.00007 -0.00313 0.00051 -0.00260 3.11813 D26 -0.01929 0.00003 -0.00327 0.00040 -0.00286 -0.02216 D27 -2.41633 -0.00013 -0.00404 -0.00192 -0.00597 -2.42229 D28 -0.40797 -0.00007 -0.00283 -0.00112 -0.00395 -0.41192 D29 1.72288 0.00008 -0.00142 -0.00057 -0.00197 1.72091 D30 0.74957 -0.00016 -0.00210 -0.00236 -0.00449 0.74508 D31 2.75793 -0.00009 -0.00090 -0.00156 -0.00247 2.75546 D32 -1.39441 0.00005 0.00052 -0.00102 -0.00049 -1.39490 D33 0.00075 0.00000 -0.00042 0.00002 -0.00040 0.00035 D34 -3.14038 -0.00002 -0.00039 -0.00002 -0.00041 -3.14079 D35 3.14078 0.00004 -0.00028 0.00013 -0.00014 3.14063 D36 -0.00036 0.00002 -0.00024 0.00009 -0.00015 -0.00050 D37 0.59331 -0.00001 -0.00116 0.00268 0.00153 0.59484 D38 -1.38431 0.00005 0.00479 0.00200 0.00679 -1.37753 D39 2.75654 -0.00013 -0.00204 0.00187 -0.00019 2.75634 D40 0.77892 -0.00008 0.00391 0.00120 0.00506 0.78398 D41 -1.54127 -0.00003 -0.00275 0.00280 0.00005 -1.54122 D42 2.76430 0.00002 0.00321 0.00212 0.00531 2.76960 D43 0.99075 -0.00019 -0.00122 0.00217 0.00100 0.99175 D44 3.10268 -0.00015 -0.00097 0.00260 0.00167 3.10436 D45 -1.16423 -0.00018 -0.00159 0.00235 0.00077 -1.16346 D46 -1.02775 0.00012 0.00374 -0.00321 0.00048 -1.02726 D47 0.91732 -0.00038 -0.00285 -0.00148 -0.00433 0.91299 Item Value Threshold Converged? Maximum Force 0.002931 0.000450 NO RMS Force 0.000361 0.000300 NO Maximum Displacement 0.012058 0.001800 NO RMS Displacement 0.002688 0.001200 NO Predicted change in Energy=-1.820256D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.927236 -0.511747 1.235443 2 6 0 -3.559933 -0.556589 0.972097 3 6 0 -2.869830 0.590716 0.530704 4 6 0 -3.580144 1.790638 0.362055 5 6 0 -4.959740 1.826232 0.630685 6 6 0 -5.632365 0.685401 1.064263 7 1 0 -1.201266 -0.460333 -0.307534 8 1 0 -5.447243 -1.407030 1.572633 9 1 0 -3.018433 -1.491800 1.105797 10 6 0 -1.405546 0.454601 0.287180 11 6 0 -2.943851 3.061326 -0.131204 12 1 0 -5.511270 2.756739 0.497371 13 1 0 -6.700544 0.724537 1.268435 14 1 0 -3.301677 3.954231 0.422990 15 16 0 -0.610519 1.862980 -0.554676 16 8 0 -1.534168 3.109907 0.093789 17 1 0 -3.132865 3.202086 -1.217613 18 1 0 -0.879253 0.315227 1.254496 19 8 0 -0.921879 1.730679 -1.980079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393155 0.000000 3 C 2.438238 1.409744 0.000000 4 C 2.806856 2.425290 1.404564 0.000000 5 C 2.415147 2.784575 2.429860 1.405957 0.000000 6 C 1.399883 2.417852 2.815182 2.434390 1.393524 7 H 4.033147 2.685150 2.142767 3.342795 4.498307 8 H 1.088869 2.155420 3.423400 3.895720 3.402780 9 H 2.149615 1.088907 2.165569 3.412194 3.873467 10 C 3.772974 2.476490 1.490624 2.553327 3.825136 11 C 4.309106 3.832250 2.558811 1.504268 2.483896 12 H 3.401301 3.874432 3.416135 2.163541 1.089863 13 H 2.161968 3.404782 3.903400 3.419794 2.156585 14 H 4.821564 4.551451 3.392834 2.182290 2.705677 15 S 5.241937 4.109063 2.810906 3.108746 4.508010 16 O 5.092413 4.279993 2.884651 2.449175 3.697381 17 H 4.798938 4.370910 3.153578 2.165086 2.940519 18 H 4.131636 2.832994 2.135922 3.204388 4.395753 19 O 5.604546 4.572337 3.376101 3.543383 4.809318 6 7 8 9 10 6 C 0.000000 7 H 4.777988 0.000000 8 H 2.161244 4.739154 0.000000 9 H 3.402142 2.522602 2.474721 0.000000 10 C 4.303850 1.110189 4.631779 2.657069 0.000000 11 C 3.781834 3.933164 5.397800 4.718760 3.055559 12 H 2.150924 5.438158 4.300844 4.963316 4.711793 13 H 1.088221 5.842059 2.491360 4.300761 5.391914 14 H 4.065536 4.943053 5.887975 5.495972 3.982608 15 S 5.406163 2.409948 6.213881 4.450817 1.823272 16 O 4.859555 3.608116 6.156449 4.939931 2.665444 17 H 4.217602 4.239414 5.863938 5.238692 3.577249 18 H 4.771298 1.773450 4.892230 2.804202 1.110004 19 O 5.705200 2.770560 6.553312 4.929761 2.646275 11 12 13 14 15 11 C 0.000000 12 H 2.660737 0.000000 13 H 4.640293 2.477652 0.000000 14 H 1.110157 2.514323 4.764242 0.000000 15 S 2.657028 5.091461 6.458189 3.545630 0.000000 16 O 1.428352 4.013098 5.810442 1.986290 1.681803 17 H 1.111677 2.965859 5.004700 1.812677 2.931710 18 H 3.704563 5.290539 5.835680 4.449931 2.396010 19 O 3.045871 5.315362 6.705083 4.047513 1.465000 16 17 18 19 16 O 0.000000 17 H 2.069809 0.000000 18 H 3.096190 4.418602 0.000000 19 O 2.564781 2.763124 3.530977 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.996097 -0.857434 0.093222 2 6 0 1.747747 -1.447794 -0.091105 3 6 0 0.578562 -0.662923 -0.157168 4 6 0 0.686703 0.732452 -0.038695 5 6 0 1.950866 1.319161 0.146723 6 6 0 3.099857 0.533452 0.212980 7 1 0 -0.782868 -2.249266 0.313443 8 1 0 3.889937 -1.477071 0.145537 9 1 0 1.674637 -2.530464 -0.181650 10 6 0 -0.711916 -1.377793 -0.370677 11 6 0 -0.500893 1.655297 -0.066900 12 1 0 2.034357 2.401710 0.241153 13 1 0 4.073033 0.998492 0.357519 14 1 0 -0.306717 2.573588 -0.659763 15 16 0 -2.217143 -0.370999 -0.158594 16 8 0 -1.632848 1.096767 -0.735415 17 1 0 -0.804786 1.939900 0.963864 18 1 0 -0.741076 -1.792833 -1.399755 19 8 0 -2.447698 -0.258588 1.283776 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2248625 0.7192574 0.5981611 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5034873688 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\endo product min pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000331 -0.000209 0.000059 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779206172400E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000096233 -0.000104017 0.000004902 2 6 -0.000034581 -0.000054971 0.000066713 3 6 -0.000323586 0.000184606 -0.000054652 4 6 0.000091277 -0.000196279 -0.000076488 5 6 -0.000113945 -0.000046871 0.000000710 6 6 -0.000028286 0.000147672 -0.000023010 7 1 -0.000055465 -0.000129460 -0.000130054 8 1 -0.000017597 0.000009300 0.000001899 9 1 0.000011264 0.000012427 0.000002394 10 6 0.000594838 -0.000245745 0.000518177 11 6 0.000359233 -0.000004293 0.000029307 12 1 0.000007343 0.000002528 -0.000016679 13 1 -0.000006828 -0.000019954 -0.000001315 14 1 -0.000057674 0.000090899 0.000025433 15 16 0.000532598 -0.000685771 -0.000238749 16 8 -0.000783594 0.001148365 0.000783593 17 1 -0.000097840 0.000085576 -0.000032724 18 1 -0.000173516 -0.000030916 -0.000031161 19 8 0.000000127 -0.000163093 -0.000828296 ------------------------------------------------------------------- Cartesian Forces: Max 0.001148365 RMS 0.000303346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001405710 RMS 0.000186631 Search for a local minimum. Step number 17 out of a maximum of 111 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 12 13 14 15 16 17 DE= -2.51D-05 DEPred=-1.82D-05 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 2.15D-02 DXNew= 2.6124D+00 6.4543D-02 Trust test= 1.38D+00 RLast= 2.15D-02 DXMaxT set to 1.55D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00351 0.01759 0.01828 0.01922 0.02020 Eigenvalues --- 0.02031 0.02123 0.02153 0.02203 0.02291 Eigenvalues --- 0.03383 0.04708 0.06300 0.06712 0.07775 Eigenvalues --- 0.08668 0.11926 0.12349 0.12482 0.13727 Eigenvalues --- 0.15295 0.16000 0.16002 0.16026 0.16266 Eigenvalues --- 0.18784 0.21246 0.22001 0.22667 0.24328 Eigenvalues --- 0.24681 0.28410 0.33652 0.33685 0.33692 Eigenvalues --- 0.33765 0.36154 0.37245 0.37272 0.37930 Eigenvalues --- 0.38503 0.39925 0.40546 0.41492 0.42771 Eigenvalues --- 0.44717 0.48428 0.49173 0.52147 0.59000 Eigenvalues --- 0.66041 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-5.68100081D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.45801 -1.76101 -0.46654 1.44870 -0.67916 Iteration 1 RMS(Cart)= 0.00237854 RMS(Int)= 0.00004736 Iteration 2 RMS(Cart)= 0.00000514 RMS(Int)= 0.00004720 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63268 -0.00004 -0.00030 0.00013 -0.00016 2.63252 R2 2.64539 0.00009 -0.00006 0.00051 0.00046 2.64586 R3 2.05766 0.00000 -0.00014 0.00013 -0.00001 2.05766 R4 2.66403 0.00006 0.00008 0.00019 0.00027 2.66430 R5 2.05774 0.00000 -0.00011 0.00008 -0.00003 2.05771 R6 2.65424 0.00003 -0.00040 0.00004 -0.00038 2.65387 R7 2.81687 0.00031 0.00053 0.00025 0.00084 2.81771 R8 2.65687 0.00009 0.00001 0.00038 0.00038 2.65725 R9 2.84265 0.00017 0.00042 0.00016 0.00053 2.84318 R10 2.63338 -0.00005 -0.00033 0.00015 -0.00018 2.63320 R11 2.05954 0.00000 -0.00007 0.00008 0.00001 2.05956 R12 2.05644 0.00001 -0.00012 0.00014 0.00002 2.05646 R13 2.09795 0.00017 0.00069 -0.00004 0.00065 2.09860 R14 3.44548 0.00033 0.00182 -0.00072 0.00115 3.44663 R15 2.09760 -0.00011 -0.00071 -0.00014 -0.00085 2.09675 R16 2.09789 0.00010 0.00065 -0.00004 0.00061 2.09851 R17 2.69919 -0.00016 -0.00181 0.00023 -0.00164 2.69756 R18 2.10076 0.00006 0.00049 -0.00006 0.00043 2.10119 R19 3.17815 0.00141 0.00611 0.00068 0.00678 3.18493 R20 2.76845 0.00082 0.00126 -0.00009 0.00117 2.76962 A1 2.09298 -0.00001 0.00000 -0.00008 -0.00007 2.09290 A2 2.09529 0.00002 0.00026 0.00002 0.00027 2.09556 A3 2.09492 -0.00002 -0.00025 0.00006 -0.00020 2.09472 A4 2.10997 0.00001 -0.00005 0.00004 -0.00002 2.10996 A5 2.08575 0.00001 0.00010 0.00007 0.00017 2.08592 A6 2.08746 -0.00002 -0.00005 -0.00011 -0.00015 2.08730 A7 2.07750 0.00001 0.00005 0.00011 0.00015 2.07765 A8 2.04621 -0.00013 -0.00057 -0.00015 -0.00068 2.04554 A9 2.15937 0.00013 0.00053 0.00005 0.00052 2.15990 A10 2.08854 -0.00004 -0.00006 -0.00008 -0.00010 2.08844 A11 2.14970 0.00017 0.00038 0.00031 0.00055 2.15025 A12 2.04466 -0.00013 -0.00031 -0.00022 -0.00042 2.04424 A13 2.10872 0.00003 0.00004 0.00005 0.00006 2.10878 A14 2.08841 -0.00003 -0.00007 -0.00011 -0.00017 2.08825 A15 2.08606 0.00000 0.00004 0.00006 0.00010 2.08616 A16 2.08866 0.00000 0.00001 -0.00004 -0.00003 2.08863 A17 2.09698 -0.00002 -0.00023 0.00002 -0.00021 2.09678 A18 2.09754 0.00002 0.00022 0.00002 0.00024 2.09778 A19 1.92146 0.00000 -0.00020 -0.00067 -0.00096 1.92050 A20 2.01888 -0.00021 -0.00176 0.00007 -0.00174 2.01713 A21 1.91225 -0.00004 -0.00009 0.00024 0.00017 1.91242 A22 1.88495 0.00002 -0.00122 0.00048 -0.00075 1.88421 A23 1.85054 0.00002 0.00119 0.00003 0.00124 1.85177 A24 1.86776 0.00024 0.00251 -0.00014 0.00237 1.87013 A25 1.95993 0.00001 -0.00006 -0.00043 -0.00041 1.95952 A26 1.97637 0.00000 0.00015 0.00069 0.00061 1.97697 A27 1.93424 -0.00001 -0.00073 0.00018 -0.00054 1.93370 A28 1.78454 -0.00001 0.00085 -0.00004 0.00089 1.78543 A29 1.90839 -0.00006 -0.00169 -0.00010 -0.00181 1.90658 A30 1.89382 0.00007 0.00161 -0.00033 0.00133 1.89515 A31 1.72663 -0.00002 -0.00118 0.00046 -0.00081 1.72582 A32 1.86170 0.00011 0.00043 0.00009 0.00057 1.86227 A33 1.90222 0.00019 0.00127 0.00013 0.00151 1.90373 A34 2.04437 -0.00023 -0.00333 0.00070 -0.00282 2.04155 D1 -0.00201 0.00000 -0.00025 0.00009 -0.00016 -0.00217 D2 -3.13968 0.00002 -0.00022 0.00036 0.00013 -3.13955 D3 3.13805 -0.00001 -0.00035 -0.00001 -0.00036 3.13769 D4 0.00037 0.00001 -0.00032 0.00026 -0.00006 0.00031 D5 -0.00004 -0.00002 -0.00004 -0.00044 -0.00048 -0.00052 D6 3.14110 -0.00001 0.00007 -0.00039 -0.00031 3.14079 D7 -3.14009 -0.00001 0.00005 -0.00034 -0.00029 -3.14038 D8 0.00104 0.00000 0.00017 -0.00028 -0.00012 0.00093 D9 0.00370 0.00004 0.00053 0.00052 0.00104 0.00474 D10 3.13065 0.00005 0.00014 0.00107 0.00119 3.13184 D11 3.14137 0.00002 0.00050 0.00025 0.00074 -3.14107 D12 -0.01486 0.00002 0.00010 0.00080 0.00089 -0.01397 D13 -0.00335 -0.00005 -0.00051 -0.00076 -0.00126 -0.00461 D14 -3.11854 -0.00009 -0.00106 -0.00129 -0.00232 -3.12086 D15 -3.12929 -0.00006 -0.00005 -0.00135 -0.00141 -3.13070 D16 0.03870 -0.00009 -0.00060 -0.00188 -0.00247 0.03623 D17 0.81920 -0.00001 0.00109 -0.00067 0.00044 0.81964 D18 2.96151 -0.00014 -0.00214 -0.00052 -0.00262 2.95889 D19 -1.20942 0.00000 -0.00015 -0.00046 -0.00061 -1.21002 D20 -2.33778 -0.00001 0.00066 -0.00009 0.00059 -2.33719 D21 -0.19547 -0.00014 -0.00257 0.00006 -0.00247 -0.19793 D22 1.91679 0.00000 -0.00059 0.00012 -0.00045 1.91634 D23 0.00137 0.00003 0.00022 0.00042 0.00063 0.00201 D24 -3.13891 0.00001 0.00004 0.00056 0.00060 -3.13831 D25 3.11813 0.00007 0.00074 0.00092 0.00165 3.11978 D26 -0.02216 0.00005 0.00056 0.00107 0.00162 -0.02054 D27 -2.42229 -0.00001 -0.00214 0.00325 0.00113 -2.42117 D28 -0.41192 -0.00001 -0.00098 0.00336 0.00238 -0.40954 D29 1.72091 0.00007 0.00063 0.00356 0.00415 1.72506 D30 0.74508 -0.00005 -0.00268 0.00274 0.00008 0.74517 D31 2.75546 -0.00005 -0.00152 0.00284 0.00134 2.75680 D32 -1.39490 0.00003 0.00009 0.00304 0.00311 -1.39179 D33 0.00035 0.00001 0.00006 0.00019 0.00025 0.00060 D34 -3.14079 0.00000 -0.00006 0.00013 0.00008 -3.14071 D35 3.14063 0.00003 0.00024 0.00005 0.00028 3.14091 D36 -0.00050 0.00001 0.00012 -0.00001 0.00011 -0.00039 D37 0.59484 0.00016 0.00492 0.00008 0.00497 0.59981 D38 -1.37753 -0.00007 0.00374 -0.00027 0.00348 -1.37405 D39 2.75634 0.00003 0.00221 -0.00037 0.00187 2.75821 D40 0.78398 -0.00021 0.00103 -0.00072 0.00038 0.78436 D41 -1.54122 0.00017 0.00429 -0.00018 0.00410 -1.53711 D42 2.76960 -0.00006 0.00312 -0.00052 0.00262 2.77222 D43 0.99175 -0.00005 0.00354 -0.00337 0.00008 0.99183 D44 3.10436 -0.00004 0.00409 -0.00356 0.00047 3.10482 D45 -1.16346 -0.00008 0.00323 -0.00383 -0.00062 -1.16408 D46 -1.02726 -0.00017 -0.00564 0.00155 -0.00400 -1.03126 D47 0.91299 0.00000 -0.00514 0.00189 -0.00327 0.90972 Item Value Threshold Converged? Maximum Force 0.001406 0.000450 NO RMS Force 0.000187 0.000300 YES Maximum Displacement 0.011081 0.001800 NO RMS Displacement 0.002380 0.001200 NO Predicted change in Energy=-1.556823D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.926752 -0.511723 1.235268 2 6 0 -3.559249 -0.556287 0.973354 3 6 0 -2.869106 0.590974 0.531451 4 6 0 -3.579215 1.790679 0.362056 5 6 0 -4.959346 1.825982 0.629014 6 6 0 -5.632179 0.685278 1.062302 7 1 0 -1.201591 -0.461838 -0.306537 8 1 0 -5.447058 -1.406800 1.572528 9 1 0 -3.017419 -1.491123 1.108221 10 6 0 -1.404418 0.453802 0.288229 11 6 0 -2.942739 3.062448 -0.129026 12 1 0 -5.510845 2.756349 0.494540 13 1 0 -6.700643 0.723982 1.265124 14 1 0 -3.301864 3.954530 0.426301 15 16 0 -0.611713 1.861375 -0.558463 16 8 0 -1.533882 3.111325 0.095580 17 1 0 -3.133611 3.205579 -1.215032 18 1 0 -0.878390 0.315313 1.255297 19 8 0 -0.927743 1.727958 -1.983373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393072 0.000000 3 C 2.438279 1.409888 0.000000 4 C 2.807029 2.425352 1.404365 0.000000 5 C 2.415259 2.784609 2.429787 1.406155 0.000000 6 C 1.400127 2.417940 2.815185 2.434526 1.393431 7 H 4.031932 2.684323 2.142718 3.342745 4.497788 8 H 1.088865 2.155506 3.423563 3.895890 3.402788 9 H 2.149632 1.088893 2.165592 3.412126 3.873488 10 C 3.773057 2.476484 1.491068 2.553906 3.825771 11 C 4.309560 3.832828 2.559264 1.504547 2.483984 12 H 3.401490 3.874473 3.415990 2.163622 1.089870 13 H 2.162070 3.404786 3.903413 3.420041 2.156654 14 H 4.821007 4.551152 3.392911 2.182499 2.705374 15 S 5.241053 4.108470 2.810277 3.107801 4.507024 16 O 5.092832 4.280652 2.885304 2.449185 3.697359 17 H 4.799756 4.372852 3.155364 2.165113 2.938894 18 H 4.132025 2.833053 2.136094 3.204535 4.396425 19 O 5.600705 4.569993 3.374309 3.540519 4.804997 6 7 8 9 10 6 C 0.000000 7 H 4.776997 0.000000 8 H 2.161340 4.737914 0.000000 9 H 3.402322 2.521547 2.475043 0.000000 10 C 4.304269 1.110532 4.631868 2.656481 0.000000 11 C 3.781969 3.934933 5.398248 4.719255 3.057052 12 H 2.150909 5.437657 4.300923 4.963345 4.712433 13 H 1.088232 5.840878 2.491225 4.300865 5.392338 14 H 4.064834 4.944947 5.887237 5.495549 3.984277 15 S 5.405106 2.410134 6.213104 4.450226 1.823879 16 O 4.859660 3.611040 6.156930 4.940532 2.667640 17 H 4.216754 4.243584 5.864859 5.241184 3.580807 18 H 4.772068 1.774190 4.892755 2.803622 1.109552 19 O 5.700442 2.771638 6.549454 4.928203 2.647804 11 12 13 14 15 11 C 0.000000 12 H 2.660395 0.000000 13 H 4.640466 2.477889 0.000000 14 H 1.110482 2.513939 4.763587 0.000000 15 S 2.657193 5.090313 6.457105 3.547953 0.000000 16 O 1.427485 4.012656 5.810564 1.986488 1.685391 17 H 1.111903 2.962378 5.003320 1.811964 2.932224 18 H 3.704677 5.291223 5.836586 4.450209 2.398156 19 O 3.046255 5.310599 6.699781 4.049766 1.465620 16 17 18 19 16 O 0.000000 17 H 2.070198 0.000000 18 H 3.097143 4.420654 0.000000 19 O 2.569660 2.763976 3.533692 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.995519 -0.857208 0.093232 2 6 0 1.747572 -1.447563 -0.093207 3 6 0 0.578122 -0.662805 -0.158968 4 6 0 0.685698 0.732312 -0.039306 5 6 0 1.949655 1.319161 0.148561 6 6 0 3.098721 0.533766 0.215281 7 1 0 -0.781703 -2.250624 0.311083 8 1 0 3.889608 -1.476468 0.145653 9 1 0 1.674633 -2.530090 -0.185415 10 6 0 -0.712054 -1.378877 -0.373379 11 6 0 -0.501694 1.655795 -0.069937 12 1 0 2.032585 2.401629 0.244484 13 1 0 4.071679 0.998677 0.361772 14 1 0 -0.305554 2.574023 -0.662860 15 16 0 -2.217039 -0.371724 -0.156133 16 8 0 -1.632895 1.098023 -0.738509 17 1 0 -0.805118 1.942907 0.960514 18 1 0 -0.740979 -1.792636 -1.402491 19 8 0 -2.443576 -0.258937 1.287474 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2210273 0.7195540 0.5984691 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4755111822 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\endo product min pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000035 -0.000105 -0.000073 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779311880401E-01 A.U. after 15 cycles NFock= 14 Conv=0.54D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043129 0.000017084 -0.000022779 2 6 -0.000073316 -0.000015810 0.000012912 3 6 -0.000119865 0.000059008 0.000011021 4 6 0.000055686 -0.000057708 -0.000026760 5 6 -0.000057352 -0.000069525 -0.000008733 6 6 0.000056754 0.000039293 -0.000008561 7 1 -0.000006852 -0.000019379 0.000022172 8 1 -0.000001267 0.000013282 0.000006752 9 1 0.000003010 0.000002851 0.000008395 10 6 0.000207783 0.000023885 -0.000003267 11 6 -0.000141386 0.000036027 -0.000053373 12 1 0.000007501 -0.000004440 -0.000009644 13 1 0.000006016 -0.000010441 -0.000007135 14 1 0.000031449 -0.000024816 0.000035422 15 16 -0.000019533 -0.000164794 -0.000087605 16 8 0.000065936 0.000106069 0.000136874 17 1 -0.000002747 0.000033460 0.000026134 18 1 -0.000039575 0.000040015 0.000002649 19 8 -0.000015373 -0.000004061 -0.000034475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000207783 RMS 0.000058480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000141940 RMS 0.000031205 Search for a local minimum. Step number 18 out of a maximum of 111 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 12 13 14 15 16 17 18 DE= -1.06D-05 DEPred=-1.56D-06 R= 6.79D+00 TightC=F SS= 1.41D+00 RLast= 1.59D-02 DXNew= 2.6124D+00 4.7685D-02 Trust test= 6.79D+00 RLast= 1.59D-02 DXMaxT set to 1.55D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00368 0.01685 0.01827 0.01878 0.02016 Eigenvalues --- 0.02024 0.02123 0.02153 0.02203 0.02290 Eigenvalues --- 0.02671 0.04720 0.06635 0.06701 0.07850 Eigenvalues --- 0.08663 0.11767 0.12271 0.12494 0.13126 Eigenvalues --- 0.14223 0.15974 0.16000 0.16005 0.16065 Eigenvalues --- 0.19233 0.21870 0.22003 0.22695 0.24264 Eigenvalues --- 0.24652 0.27189 0.33652 0.33685 0.33693 Eigenvalues --- 0.33778 0.36036 0.36952 0.37252 0.37872 Eigenvalues --- 0.38490 0.39817 0.39940 0.41415 0.42292 Eigenvalues --- 0.44562 0.48429 0.49642 0.51677 0.55451 Eigenvalues --- 0.60309 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-3.21687854D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19438 -0.14823 -0.10275 0.06670 -0.01010 Iteration 1 RMS(Cart)= 0.00152100 RMS(Int)= 0.00000132 Iteration 2 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63252 -0.00007 -0.00008 -0.00010 -0.00018 2.63234 R2 2.64586 -0.00004 0.00002 -0.00003 -0.00002 2.64584 R3 2.05766 -0.00001 -0.00002 -0.00001 -0.00003 2.05763 R4 2.66430 0.00002 0.00001 0.00011 0.00012 2.66442 R5 2.05771 0.00000 -0.00002 0.00003 0.00000 2.05771 R6 2.65387 -0.00004 -0.00013 -0.00005 -0.00018 2.65368 R7 2.81771 0.00010 0.00023 0.00009 0.00032 2.81803 R8 2.65725 0.00000 0.00004 0.00006 0.00010 2.65735 R9 2.84318 0.00001 0.00012 -0.00001 0.00011 2.84329 R10 2.63320 -0.00007 -0.00009 -0.00011 -0.00020 2.63300 R11 2.05956 -0.00001 -0.00001 0.00000 -0.00001 2.05954 R12 2.05646 -0.00001 -0.00001 -0.00001 -0.00002 2.05644 R13 2.09860 0.00000 0.00016 -0.00007 0.00009 2.09869 R14 3.44663 -0.00006 0.00039 -0.00022 0.00017 3.44680 R15 2.09675 -0.00002 -0.00019 -0.00005 -0.00025 2.09650 R16 2.09851 -0.00001 0.00012 -0.00006 0.00006 2.09857 R17 2.69756 0.00010 -0.00023 0.00013 -0.00009 2.69746 R18 2.10119 -0.00002 0.00008 -0.00008 0.00000 2.10119 R19 3.18493 0.00014 0.00116 0.00012 0.00128 3.18621 R20 2.76962 0.00004 0.00025 -0.00011 0.00014 2.76976 A1 2.09290 0.00000 -0.00002 0.00000 -0.00002 2.09288 A2 2.09556 0.00001 0.00006 0.00005 0.00011 2.09567 A3 2.09472 -0.00001 -0.00004 -0.00005 -0.00009 2.09463 A4 2.10996 0.00000 0.00000 -0.00001 -0.00002 2.10994 A5 2.08592 0.00000 0.00002 0.00002 0.00005 2.08596 A6 2.08730 0.00000 -0.00002 -0.00001 -0.00003 2.08727 A7 2.07765 0.00000 0.00004 0.00001 0.00005 2.07770 A8 2.04554 -0.00001 -0.00019 0.00002 -0.00016 2.04538 A9 2.15990 0.00001 0.00015 -0.00003 0.00012 2.16001 A10 2.08844 -0.00001 -0.00004 -0.00005 -0.00009 2.08834 A11 2.15025 0.00004 0.00023 0.00014 0.00036 2.15061 A12 2.04424 -0.00002 -0.00018 -0.00008 -0.00025 2.04398 A13 2.10878 0.00001 0.00003 0.00002 0.00004 2.10882 A14 2.08825 -0.00001 -0.00004 -0.00006 -0.00010 2.08815 A15 2.08616 0.00000 0.00001 0.00004 0.00005 2.08621 A16 2.08863 0.00001 0.00000 0.00004 0.00003 2.08866 A17 2.09678 -0.00001 -0.00005 -0.00007 -0.00012 2.09666 A18 2.09778 0.00000 0.00005 0.00003 0.00008 2.09786 A19 1.92050 -0.00002 -0.00025 -0.00021 -0.00046 1.92004 A20 2.01713 -0.00003 -0.00046 -0.00012 -0.00059 2.01655 A21 1.91242 0.00001 0.00006 0.00018 0.00023 1.91265 A22 1.88421 0.00002 -0.00005 0.00013 0.00008 1.88429 A23 1.85177 0.00001 0.00024 0.00014 0.00038 1.85215 A24 1.87013 0.00002 0.00055 -0.00010 0.00045 1.87058 A25 1.95952 -0.00001 -0.00011 -0.00017 -0.00028 1.95924 A26 1.97697 -0.00003 0.00014 0.00006 0.00021 1.97718 A27 1.93370 0.00003 -0.00008 0.00029 0.00021 1.93390 A28 1.78543 0.00000 0.00020 -0.00023 -0.00003 1.78540 A29 1.90658 0.00000 -0.00037 0.00014 -0.00023 1.90635 A30 1.89515 0.00000 0.00023 -0.00014 0.00009 1.89524 A31 1.72582 0.00000 -0.00006 -0.00019 -0.00025 1.72557 A32 1.86227 0.00002 0.00029 -0.00012 0.00017 1.86244 A33 1.90373 0.00003 0.00058 0.00007 0.00066 1.90439 A34 2.04155 -0.00005 -0.00037 -0.00001 -0.00039 2.04117 D1 -0.00217 0.00000 -0.00003 0.00013 0.00011 -0.00206 D2 -3.13955 0.00000 0.00004 0.00002 0.00006 -3.13949 D3 3.13769 0.00000 -0.00006 0.00018 0.00012 3.13781 D4 0.00031 0.00000 0.00000 0.00007 0.00007 0.00038 D5 -0.00052 -0.00001 -0.00016 -0.00026 -0.00042 -0.00094 D6 3.14079 -0.00001 -0.00012 -0.00027 -0.00040 3.14039 D7 -3.14038 -0.00001 -0.00012 -0.00031 -0.00043 -3.14081 D8 0.00093 -0.00001 -0.00009 -0.00032 -0.00041 0.00052 D9 0.00474 0.00001 0.00031 0.00025 0.00056 0.00529 D10 3.13184 0.00001 0.00037 0.00056 0.00093 3.13277 D11 -3.14107 0.00001 0.00024 0.00036 0.00060 -3.14047 D12 -0.01397 0.00001 0.00030 0.00067 0.00098 -0.01299 D13 -0.00461 -0.00002 -0.00040 -0.00050 -0.00090 -0.00551 D14 -3.12086 -0.00003 -0.00078 -0.00093 -0.00171 -3.12257 D15 -3.13070 -0.00002 -0.00046 -0.00084 -0.00130 -3.13200 D16 0.03623 -0.00003 -0.00085 -0.00126 -0.00211 0.03412 D17 0.81964 -0.00002 0.00016 -0.00043 -0.00027 0.81937 D18 2.95889 -0.00003 -0.00046 -0.00050 -0.00096 2.95793 D19 -1.21002 -0.00002 -0.00002 -0.00058 -0.00060 -1.21062 D20 -2.33719 -0.00002 0.00022 -0.00009 0.00012 -2.33706 D21 -0.19793 -0.00002 -0.00040 -0.00017 -0.00057 -0.19850 D22 1.91634 -0.00001 0.00004 -0.00024 -0.00021 1.91613 D23 0.00201 0.00001 0.00022 0.00038 0.00060 0.00261 D24 -3.13831 0.00001 0.00020 0.00030 0.00050 -3.13781 D25 3.11978 0.00003 0.00059 0.00078 0.00137 3.12115 D26 -0.02054 0.00002 0.00056 0.00071 0.00127 -0.01927 D27 -2.42117 0.00005 0.00081 0.00205 0.00286 -2.41831 D28 -0.40954 0.00003 0.00108 0.00169 0.00278 -0.40676 D29 1.72506 0.00003 0.00143 0.00177 0.00320 1.72826 D30 0.74517 0.00003 0.00043 0.00163 0.00207 0.74724 D31 2.75680 0.00001 0.00071 0.00128 0.00199 2.75878 D32 -1.39179 0.00001 0.00105 0.00136 0.00241 -1.38938 D33 0.00060 0.00000 0.00006 0.00000 0.00006 0.00066 D34 -3.14071 0.00000 0.00003 0.00001 0.00004 -3.14067 D35 3.14091 0.00001 0.00008 0.00008 0.00017 3.14108 D36 -0.00039 0.00000 0.00005 0.00009 0.00014 -0.00025 D37 0.59981 0.00007 0.00096 0.00092 0.00188 0.60169 D38 -1.37405 0.00002 0.00026 0.00095 0.00121 -1.37284 D39 2.75821 0.00003 0.00026 0.00066 0.00093 2.75914 D40 0.78436 -0.00001 -0.00044 0.00069 0.00026 0.78462 D41 -1.53711 0.00006 0.00078 0.00084 0.00162 -1.53549 D42 2.77222 0.00002 0.00008 0.00087 0.00096 2.77317 D43 0.99183 -0.00001 -0.00050 -0.00070 -0.00120 0.99063 D44 3.10482 -0.00003 -0.00043 -0.00101 -0.00145 3.10338 D45 -1.16408 -0.00003 -0.00066 -0.00102 -0.00168 -1.16576 D46 -1.03126 -0.00006 -0.00061 -0.00055 -0.00115 -1.03241 D47 0.90972 -0.00003 -0.00013 -0.00074 -0.00087 0.90885 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.006262 0.001800 NO RMS Displacement 0.001521 0.001200 NO Predicted change in Energy=-7.896941D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.926516 -0.511616 1.235379 2 6 0 -3.558960 -0.556058 0.974242 3 6 0 -2.868831 0.591097 0.531841 4 6 0 -3.578902 1.790625 0.361833 5 6 0 -4.959315 1.825625 0.627650 6 6 0 -5.632121 0.685069 1.061028 7 1 0 -1.201984 -0.462615 -0.305966 8 1 0 -5.446872 -1.406463 1.573127 9 1 0 -3.016938 -1.490639 1.110112 10 6 0 -1.404049 0.453537 0.288356 11 6 0 -2.942415 3.063037 -0.127745 12 1 0 -5.510905 2.755792 0.492239 13 1 0 -6.700760 0.723483 1.262924 14 1 0 -3.300877 3.954161 0.429615 15 16 0 -0.612418 1.860590 -0.560400 16 8 0 -1.533381 3.111344 0.095548 17 1 0 -3.134459 3.208437 -1.213240 18 1 0 -0.877633 0.315862 1.255178 19 8 0 -0.930428 1.726533 -1.984888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392975 0.000000 3 C 2.438239 1.409950 0.000000 4 C 2.807037 2.425358 1.404269 0.000000 5 C 2.415182 2.784516 2.429683 1.406209 0.000000 6 C 1.400118 2.417835 2.815074 2.434509 1.393324 7 H 4.031165 2.683840 2.142570 3.342572 4.497245 8 H 1.088850 2.155473 3.423567 3.895884 3.402650 9 H 2.149573 1.088894 2.165631 3.412099 3.873396 10 C 3.773082 2.476562 1.491239 2.554053 3.825919 11 C 4.309630 3.833060 2.559484 1.504605 2.483888 12 H 3.401430 3.874373 3.415850 2.163606 1.089862 13 H 2.161983 3.404625 3.903292 3.420051 2.156599 14 H 4.820282 4.550308 3.392243 2.182379 2.705606 15 S 5.240576 4.108214 2.809983 3.107321 4.506462 16 O 5.092978 4.280761 2.885382 2.449360 3.697734 17 H 4.800624 4.374551 3.156950 2.165312 2.937881 18 H 4.132622 2.833493 2.136315 3.204660 4.396965 19 O 5.598942 4.569009 3.373506 3.539156 4.802823 6 7 8 9 10 6 C 0.000000 7 H 4.776188 0.000000 8 H 2.161265 4.737184 0.000000 9 H 3.402249 2.521145 2.475085 0.000000 10 C 4.304326 1.110578 4.631916 2.656410 0.000000 11 C 3.781856 3.935872 5.398305 4.719514 3.057646 12 H 2.150839 5.437102 4.300789 4.963247 4.712559 13 H 1.088222 5.839930 2.491010 4.300724 5.392383 14 H 4.064523 4.945133 5.886357 5.494501 3.984002 15 S 5.404471 2.410313 6.212690 4.450064 1.823970 16 O 4.859901 3.611679 6.157047 4.940500 2.667928 17 H 4.216396 4.246672 5.865866 5.243385 3.583096 18 H 4.772753 1.774373 4.893407 2.803769 1.109421 19 O 5.698085 2.772163 6.547778 4.927752 2.648107 11 12 13 14 15 11 C 0.000000 12 H 2.660061 0.000000 13 H 4.640327 2.477900 0.000000 14 H 1.110516 2.514804 4.763496 0.000000 15 S 2.657434 5.089658 6.456426 3.548377 0.000000 16 O 1.427435 4.013039 5.810891 1.986450 1.686069 17 H 1.111900 2.959906 5.002487 1.811842 2.933187 18 H 3.704426 5.291744 5.837382 4.448695 2.398510 19 O 3.046854 5.308136 6.697098 4.051071 1.465696 16 17 18 19 16 O 0.000000 17 H 2.070219 0.000000 18 H 3.096687 4.421916 0.000000 19 O 2.570889 2.765725 3.534234 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.995259 -0.857027 0.093070 2 6 0 1.747571 -1.447386 -0.094360 3 6 0 0.577972 -0.662717 -0.159861 4 6 0 0.685283 0.732272 -0.039598 5 6 0 1.949102 1.319082 0.149712 6 6 0 3.098136 0.533838 0.216531 7 1 0 -0.780935 -2.251122 0.310190 8 1 0 3.889501 -1.476067 0.145179 9 1 0 1.674809 -2.529836 -0.187616 10 6 0 -0.712183 -1.379199 -0.374212 11 6 0 -0.501796 1.656192 -0.071991 12 1 0 2.031775 2.401479 0.246579 13 1 0 4.070953 0.998655 0.364175 14 1 0 -0.305015 2.573130 -0.666758 15 16 0 -2.216925 -0.371964 -0.154898 16 8 0 -1.633302 1.097886 -0.739494 17 1 0 -0.805047 1.945810 0.957806 18 1 0 -0.741620 -1.792373 -1.403404 19 8 0 -2.441660 -0.258960 1.289052 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2197825 0.7196971 0.5986316 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4727943854 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\endo product min pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000034 -0.000057 -0.000035 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779323671557E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019668 -0.000021346 -0.000003684 2 6 -0.000011784 -0.000008753 -0.000008002 3 6 -0.000015251 0.000002917 0.000011804 4 6 0.000058723 -0.000002012 -0.000012143 5 6 -0.000034785 -0.000010417 -0.000020823 6 6 -0.000003241 0.000030824 -0.000002524 7 1 0.000026151 0.000001973 0.000046566 8 1 -0.000001626 -0.000001412 0.000006856 9 1 0.000004721 0.000001428 0.000002170 10 6 0.000049685 0.000090578 -0.000094657 11 6 -0.000146059 0.000024463 -0.000051773 12 1 0.000000926 0.000002294 -0.000007998 13 1 -0.000006438 -0.000002182 -0.000003708 14 1 0.000032405 -0.000027235 0.000037982 15 16 -0.000094188 -0.000062780 -0.000032212 16 8 0.000163850 -0.000111348 -0.000018191 17 1 0.000008691 0.000010670 0.000032390 18 1 -0.000016828 0.000047476 0.000021184 19 8 -0.000034622 0.000034863 0.000096762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163850 RMS 0.000047353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000127081 RMS 0.000026768 Search for a local minimum. Step number 19 out of a maximum of 111 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 12 13 14 15 16 17 18 19 DE= -1.18D-06 DEPred=-7.90D-07 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 9.01D-03 DXNew= 2.6124D+00 2.7035D-02 Trust test= 1.49D+00 RLast= 9.01D-03 DXMaxT set to 1.55D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00353 0.00942 0.01787 0.01839 0.01992 Eigenvalues --- 0.02024 0.02124 0.02153 0.02174 0.02210 Eigenvalues --- 0.02301 0.04945 0.06333 0.06726 0.07927 Eigenvalues --- 0.08510 0.11725 0.12313 0.12380 0.13148 Eigenvalues --- 0.14953 0.16000 0.16003 0.16033 0.16080 Eigenvalues --- 0.19397 0.21010 0.22001 0.22671 0.24298 Eigenvalues --- 0.24687 0.29731 0.33652 0.33685 0.33691 Eigenvalues --- 0.33809 0.36297 0.37069 0.37270 0.37868 Eigenvalues --- 0.38541 0.39904 0.40336 0.41377 0.42763 Eigenvalues --- 0.44593 0.48434 0.48881 0.53413 0.57339 Eigenvalues --- 0.65693 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.18213406D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.85297 -2.05053 0.07624 0.20232 -0.08100 Iteration 1 RMS(Cart)= 0.00288096 RMS(Int)= 0.00000431 Iteration 2 RMS(Cart)= 0.00000492 RMS(Int)= 0.00000215 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63234 0.00000 -0.00018 0.00002 -0.00016 2.63218 R2 2.64584 0.00003 -0.00002 0.00021 0.00020 2.64604 R3 2.05763 0.00000 -0.00001 0.00002 0.00001 2.05764 R4 2.66442 0.00000 0.00023 -0.00014 0.00009 2.66451 R5 2.05771 0.00000 0.00004 -0.00003 0.00001 2.05772 R6 2.65368 -0.00002 -0.00012 -0.00007 -0.00019 2.65350 R7 2.81803 0.00001 0.00039 -0.00011 0.00029 2.81832 R8 2.65735 0.00002 0.00018 0.00004 0.00021 2.65756 R9 2.84329 -0.00003 0.00008 -0.00007 0.00001 2.84330 R10 2.63300 -0.00001 -0.00021 0.00003 -0.00019 2.63281 R11 2.05954 0.00000 0.00000 0.00001 0.00001 2.05955 R12 2.05644 0.00001 -0.00001 0.00004 0.00003 2.05647 R13 2.09869 -0.00002 -0.00004 0.00002 -0.00003 2.09866 R14 3.44680 -0.00013 -0.00029 -0.00014 -0.00042 3.44638 R15 2.09650 0.00000 -0.00019 0.00002 -0.00017 2.09633 R16 2.09857 -0.00001 -0.00009 0.00009 0.00000 2.09857 R17 2.69746 0.00008 0.00022 0.00004 0.00026 2.69772 R18 2.10119 -0.00003 -0.00012 -0.00007 -0.00019 2.10099 R19 3.18621 -0.00012 0.00088 -0.00006 0.00082 3.18703 R20 2.76976 -0.00009 -0.00009 0.00010 0.00002 2.76978 A1 2.09288 0.00000 -0.00001 -0.00001 -0.00002 2.09286 A2 2.09567 0.00000 0.00011 0.00000 0.00011 2.09578 A3 2.09463 0.00000 -0.00010 0.00001 -0.00009 2.09454 A4 2.10994 0.00000 -0.00003 0.00000 -0.00003 2.10991 A5 2.08596 0.00001 0.00004 0.00009 0.00013 2.08609 A6 2.08727 0.00000 0.00000 -0.00009 -0.00010 2.08718 A7 2.07770 0.00001 0.00005 0.00006 0.00011 2.07781 A8 2.04538 0.00001 -0.00005 -0.00006 -0.00011 2.04527 A9 2.16001 -0.00001 0.00000 0.00001 0.00000 2.16002 A10 2.08834 0.00001 -0.00013 0.00003 -0.00010 2.08825 A11 2.15061 0.00000 0.00039 0.00009 0.00048 2.15109 A12 2.04398 0.00000 -0.00024 -0.00012 -0.00036 2.04362 A13 2.10882 -0.00001 0.00005 -0.00003 0.00002 2.10884 A14 2.08815 0.00000 -0.00012 -0.00002 -0.00014 2.08801 A15 2.08621 0.00001 0.00007 0.00005 0.00012 2.08633 A16 2.08866 0.00000 0.00007 -0.00005 0.00002 2.08868 A17 2.09666 0.00000 -0.00014 0.00003 -0.00011 2.09655 A18 2.09786 0.00000 0.00007 0.00002 0.00009 2.09795 A19 1.92004 -0.00001 -0.00056 0.00004 -0.00051 1.91953 A20 2.01655 0.00002 -0.00056 -0.00017 -0.00073 2.01581 A21 1.91265 0.00000 0.00033 -0.00004 0.00029 1.91294 A22 1.88429 0.00000 0.00043 -0.00009 0.00033 1.88462 A23 1.85215 0.00000 0.00033 0.00004 0.00037 1.85252 A24 1.87058 -0.00002 0.00011 0.00024 0.00036 1.87094 A25 1.95924 -0.00001 -0.00032 -0.00013 -0.00044 1.95880 A26 1.97718 -0.00002 0.00010 0.00002 0.00011 1.97729 A27 1.93390 0.00002 0.00052 -0.00007 0.00045 1.93436 A28 1.78540 0.00001 -0.00031 0.00008 -0.00024 1.78516 A29 1.90635 0.00001 0.00009 0.00012 0.00021 1.90656 A30 1.89524 -0.00001 -0.00014 0.00000 -0.00014 1.89510 A31 1.72557 0.00000 -0.00038 -0.00029 -0.00067 1.72489 A32 1.86244 0.00000 0.00018 0.00011 0.00029 1.86273 A33 1.90439 -0.00001 0.00050 -0.00005 0.00045 1.90484 A34 2.04117 0.00000 -0.00041 0.00009 -0.00033 2.04084 D1 -0.00206 0.00000 0.00023 0.00000 0.00023 -0.00183 D2 -3.13949 0.00000 0.00008 0.00028 0.00036 -3.13913 D3 3.13781 0.00000 0.00030 -0.00016 0.00014 3.13794 D4 0.00038 0.00000 0.00015 0.00012 0.00027 0.00064 D5 -0.00094 0.00000 -0.00061 -0.00020 -0.00081 -0.00175 D6 3.14039 0.00000 -0.00061 -0.00021 -0.00081 3.13958 D7 -3.14081 0.00000 -0.00068 -0.00004 -0.00071 -3.14153 D8 0.00052 0.00000 -0.00068 -0.00004 -0.00072 -0.00020 D9 0.00529 0.00000 0.00070 0.00028 0.00098 0.00627 D10 3.13277 0.00000 0.00126 0.00055 0.00181 3.13459 D11 -3.14047 0.00000 0.00085 0.00000 0.00085 -3.13962 D12 -0.01299 0.00000 0.00141 0.00027 0.00169 -0.01130 D13 -0.00551 -0.00001 -0.00123 -0.00037 -0.00160 -0.00711 D14 -3.12257 -0.00001 -0.00227 -0.00034 -0.00262 -3.12519 D15 -3.13200 -0.00001 -0.00184 -0.00066 -0.00249 -3.13450 D16 0.03412 -0.00001 -0.00288 -0.00063 -0.00351 0.03061 D17 0.81937 -0.00002 -0.00081 -0.00089 -0.00171 0.81766 D18 2.95793 -0.00001 -0.00110 -0.00111 -0.00221 2.95572 D19 -1.21062 -0.00002 -0.00109 -0.00094 -0.00203 -1.21265 D20 -2.33706 -0.00002 -0.00022 -0.00061 -0.00083 -2.33789 D21 -0.19850 -0.00001 -0.00050 -0.00082 -0.00133 -0.19983 D22 1.91613 -0.00002 -0.00049 -0.00066 -0.00115 1.91498 D23 0.00261 0.00000 0.00087 0.00018 0.00105 0.00366 D24 -3.13781 0.00000 0.00073 0.00034 0.00107 -3.13674 D25 3.12115 0.00001 0.00186 0.00016 0.00202 3.12316 D26 -0.01927 0.00001 0.00172 0.00032 0.00204 -0.01723 D27 -2.41831 0.00005 0.00417 0.00143 0.00560 -2.41270 D28 -0.40676 0.00003 0.00362 0.00146 0.00508 -0.40168 D29 1.72826 0.00002 0.00390 0.00142 0.00532 1.73358 D30 0.74724 0.00004 0.00315 0.00146 0.00460 0.75184 D31 2.75878 0.00003 0.00260 0.00148 0.00408 2.76286 D32 -1.38938 0.00001 0.00288 0.00144 0.00432 -1.38506 D33 0.00066 0.00000 0.00006 0.00011 0.00017 0.00083 D34 -3.14067 0.00000 0.00006 0.00011 0.00018 -3.14049 D35 3.14108 0.00000 0.00020 -0.00005 0.00015 3.14123 D36 -0.00025 0.00000 0.00020 -0.00005 0.00015 -0.00010 D37 0.60169 0.00004 0.00241 0.00124 0.00365 0.60534 D38 -1.37284 0.00005 0.00196 0.00138 0.00335 -1.36949 D39 2.75914 0.00004 0.00163 0.00110 0.00273 2.76187 D40 0.78462 0.00005 0.00118 0.00124 0.00242 0.78704 D41 -1.53549 0.00003 0.00227 0.00122 0.00349 -1.53199 D42 2.77317 0.00005 0.00183 0.00136 0.00319 2.77636 D43 0.99063 0.00000 -0.00128 -0.00065 -0.00194 0.98869 D44 3.10338 -0.00002 -0.00181 -0.00075 -0.00256 3.10082 D45 -1.16576 -0.00001 -0.00192 -0.00057 -0.00249 -1.16826 D46 -1.03241 -0.00003 -0.00171 -0.00063 -0.00234 -1.03476 D47 0.90885 -0.00003 -0.00154 -0.00065 -0.00218 0.90667 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.012127 0.001800 NO RMS Displacement 0.002881 0.001200 NO Predicted change in Energy=-5.241082D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.926114 -0.511510 1.235415 2 6 0 -3.558358 -0.555661 0.975734 3 6 0 -2.868294 0.591339 0.532686 4 6 0 -3.578337 1.790627 0.361680 5 6 0 -4.959291 1.825130 0.625338 6 6 0 -5.632136 0.684698 1.058665 7 1 0 -1.202280 -0.464013 -0.304076 8 1 0 -5.446507 -1.406100 1.573806 9 1 0 -3.015974 -1.489819 1.113086 10 6 0 -1.403499 0.453394 0.288569 11 6 0 -2.941741 3.063921 -0.125481 12 1 0 -5.511046 2.754949 0.488166 13 1 0 -6.701154 0.722603 1.258730 14 1 0 -3.298267 3.953382 0.435759 15 16 0 -0.613910 1.858934 -0.564105 16 8 0 -1.532095 3.110568 0.095169 17 1 0 -3.135698 3.213140 -1.210012 18 1 0 -0.876219 0.317986 1.255137 19 8 0 -0.936845 1.724232 -1.987432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392889 0.000000 3 C 2.438181 1.409996 0.000000 4 C 2.807090 2.425393 1.404171 0.000000 5 C 2.415199 2.784521 2.429628 1.406322 0.000000 6 C 1.400223 2.417835 2.814994 2.434534 1.393226 7 H 4.029792 2.682800 2.142321 3.342496 4.496567 8 H 1.088856 2.155468 3.423576 3.895943 3.402619 9 H 2.149578 1.088897 2.165615 3.412065 3.873405 10 C 3.773112 2.476651 1.491391 2.554106 3.826059 11 C 4.309697 3.833310 2.559735 1.504612 2.483715 12 H 3.401512 3.874384 3.415747 2.163627 1.089868 13 H 2.162024 3.404587 3.903227 3.420141 2.156580 14 H 4.819191 4.548702 3.390812 2.182071 2.706362 15 S 5.239502 4.107450 2.809270 3.106376 4.505359 16 O 5.093033 4.280464 2.885024 2.449567 3.698527 17 H 4.801950 4.377212 3.159485 2.165569 2.936082 18 H 4.134017 2.834641 2.136591 3.204432 4.397682 19 O 5.594601 4.566245 3.371192 3.535564 4.797585 6 7 8 9 10 6 C 0.000000 7 H 4.774958 0.000000 8 H 2.161311 4.735761 0.000000 9 H 3.402322 2.519943 2.475230 0.000000 10 C 4.304407 1.110564 4.632004 2.656309 0.000000 11 C 3.781683 3.937504 5.398381 4.719757 3.058182 12 H 2.150830 5.436435 4.300826 4.963261 4.712636 13 H 1.088238 5.838496 2.490941 4.300765 5.392479 14 H 4.064388 4.945088 5.885077 5.492440 3.982678 15 S 5.403222 2.410369 6.211691 4.449385 1.823745 16 O 4.860402 3.611897 6.157051 4.939799 2.667304 17 H 4.215699 4.252091 5.867441 5.246803 3.586426 18 H 4.774078 1.774538 4.895054 2.804797 1.109331 19 O 5.692548 2.773546 6.543580 4.926064 2.648202 11 12 13 14 15 11 C 0.000000 12 H 2.659579 0.000000 13 H 4.640151 2.478014 0.000000 14 H 1.110514 2.517018 4.763912 0.000000 15 S 2.657665 5.088425 6.455116 3.548551 0.000000 16 O 1.427573 4.014096 5.811663 1.986379 1.686503 17 H 1.111798 2.955678 5.000994 1.811892 2.934362 18 H 3.703059 5.292321 5.838972 4.444525 2.398536 19 O 3.046513 5.302291 6.690896 4.051825 1.465705 16 17 18 19 16 O 0.000000 17 H 2.070160 0.000000 18 H 3.094223 4.423135 0.000000 19 O 2.571668 2.766981 3.534892 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.994674 -0.856680 0.092965 2 6 0 1.747375 -1.447081 -0.096273 3 6 0 0.577604 -0.662574 -0.161630 4 6 0 0.684452 0.732282 -0.040564 5 6 0 1.947979 1.319142 0.151362 6 6 0 3.097017 0.534125 0.218713 7 1 0 -0.779646 -2.252229 0.307851 8 1 0 3.889129 -1.475444 0.144828 9 1 0 1.674828 -2.529424 -0.190976 10 6 0 -0.712540 -1.379491 -0.375654 11 6 0 -0.502171 1.656690 -0.075946 12 1 0 2.030133 2.401437 0.249856 13 1 0 4.069556 0.998861 0.368542 14 1 0 -0.304821 2.570967 -0.674606 15 16 0 -2.216643 -0.372577 -0.152395 16 8 0 -1.634342 1.096637 -0.741148 17 1 0 -0.805173 1.950620 0.952591 18 1 0 -0.743246 -1.791099 -1.405339 19 8 0 -2.437009 -0.258004 1.292114 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2179994 0.7200685 0.5990431 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.4864902599 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\endo product min pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000177 -0.000144 -0.000078 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779340004945E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029349 0.000009403 0.000002597 2 6 0.000003497 -0.000010083 -0.000028171 3 6 0.000065966 -0.000027864 -0.000014663 4 6 -0.000000046 0.000022997 0.000019053 5 6 0.000009558 0.000016560 -0.000029587 6 6 -0.000009331 -0.000030486 0.000009193 7 1 0.000071603 -0.000001573 0.000054140 8 1 0.000002146 0.000000389 0.000000601 9 1 -0.000002491 -0.000001970 0.000001338 10 6 -0.000108261 0.000084724 -0.000084870 11 6 -0.000018095 0.000001478 0.000007522 12 1 -0.000002343 -0.000000577 0.000002935 13 1 0.000002746 0.000002020 0.000000737 14 1 0.000018105 -0.000007075 0.000028816 15 16 -0.000097401 0.000054947 -0.000005233 16 8 0.000142685 -0.000215660 -0.000146471 17 1 0.000001488 -0.000003351 0.000008808 18 1 -0.000006365 0.000042849 0.000040300 19 8 -0.000044114 0.000063272 0.000132957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215660 RMS 0.000055301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000262343 RMS 0.000035632 Search for a local minimum. Step number 20 out of a maximum of 111 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 11 12 13 14 15 16 17 18 19 20 DE= -1.63D-06 DEPred=-5.24D-07 R= 3.12D+00 TightC=F SS= 1.41D+00 RLast= 1.73D-02 DXNew= 2.6124D+00 5.1787D-02 Trust test= 3.12D+00 RLast= 1.73D-02 DXMaxT set to 1.55D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00247 0.00480 0.01811 0.01862 0.01990 Eigenvalues --- 0.02023 0.02120 0.02125 0.02153 0.02206 Eigenvalues --- 0.02297 0.04601 0.06278 0.06634 0.07691 Eigenvalues --- 0.08542 0.11944 0.12334 0.12506 0.13156 Eigenvalues --- 0.15022 0.16000 0.16003 0.16031 0.16258 Eigenvalues --- 0.19189 0.20826 0.22001 0.22662 0.24284 Eigenvalues --- 0.24692 0.30159 0.33652 0.33685 0.33692 Eigenvalues --- 0.33810 0.36095 0.37139 0.37235 0.38077 Eigenvalues --- 0.38504 0.39980 0.40613 0.41449 0.43086 Eigenvalues --- 0.44771 0.48412 0.49083 0.53710 0.56593 Eigenvalues --- 0.66308 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-2.98518594D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.38867 -1.48754 -0.01779 0.13715 -0.02050 Iteration 1 RMS(Cart)= 0.00449003 RMS(Int)= 0.00001018 Iteration 2 RMS(Cart)= 0.00001259 RMS(Int)= 0.00000265 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63218 0.00002 -0.00020 0.00003 -0.00017 2.63201 R2 2.64604 -0.00001 0.00021 -0.00010 0.00011 2.64615 R3 2.05764 0.00000 0.00002 -0.00002 -0.00001 2.05763 R4 2.66451 0.00001 0.00007 0.00012 0.00018 2.66469 R5 2.05772 0.00000 0.00001 0.00000 0.00001 2.05773 R6 2.65350 -0.00001 -0.00022 0.00002 -0.00020 2.65330 R7 2.81832 -0.00005 0.00025 0.00002 0.00027 2.81859 R8 2.65756 0.00000 0.00023 0.00002 0.00025 2.65781 R9 2.84330 -0.00002 -0.00006 0.00009 0.00003 2.84333 R10 2.63281 0.00002 -0.00023 0.00003 -0.00020 2.63261 R11 2.05955 0.00000 0.00001 -0.00001 0.00000 2.05955 R12 2.05647 0.00000 0.00004 -0.00003 0.00001 2.05648 R13 2.09866 -0.00001 -0.00011 0.00005 -0.00006 2.09860 R14 3.44638 -0.00007 -0.00077 -0.00019 -0.00096 3.44542 R15 2.09633 0.00003 -0.00012 0.00006 -0.00006 2.09627 R16 2.09857 0.00000 -0.00006 0.00006 0.00000 2.09857 R17 2.69772 -0.00001 0.00050 -0.00009 0.00040 2.69813 R18 2.10099 -0.00001 -0.00030 0.00001 -0.00029 2.10070 R19 3.18703 -0.00026 0.00041 0.00007 0.00048 3.18751 R20 2.76978 -0.00013 -0.00011 0.00000 -0.00011 2.76968 A1 2.09286 0.00000 -0.00002 0.00000 -0.00002 2.09284 A2 2.09578 0.00000 0.00012 0.00002 0.00014 2.09592 A3 2.09454 0.00000 -0.00009 -0.00003 -0.00012 2.09442 A4 2.10991 0.00000 -0.00004 0.00000 -0.00004 2.10987 A5 2.08609 0.00000 0.00016 -0.00005 0.00011 2.08620 A6 2.08718 0.00000 -0.00012 0.00005 -0.00007 2.08711 A7 2.07781 0.00000 0.00013 -0.00003 0.00010 2.07792 A8 2.04527 0.00004 -0.00006 0.00014 0.00009 2.04536 A9 2.16002 -0.00003 -0.00006 -0.00011 -0.00018 2.15984 A10 2.08825 0.00001 -0.00011 -0.00002 -0.00013 2.08812 A11 2.15109 -0.00003 0.00055 0.00006 0.00060 2.15168 A12 2.04362 0.00002 -0.00041 -0.00004 -0.00045 2.04318 A13 2.10884 0.00000 0.00001 0.00003 0.00004 2.10888 A14 2.08801 0.00001 -0.00017 0.00001 -0.00015 2.08786 A15 2.08633 0.00000 0.00016 -0.00004 0.00012 2.08645 A16 2.08868 0.00000 0.00002 0.00002 0.00004 2.08872 A17 2.09655 0.00000 -0.00012 -0.00003 -0.00015 2.09640 A18 2.09795 0.00000 0.00010 0.00001 0.00011 2.09807 A19 1.91953 0.00002 -0.00055 0.00022 -0.00033 1.91921 A20 2.01581 0.00003 -0.00073 -0.00022 -0.00096 2.01485 A21 1.91294 -0.00001 0.00035 -0.00007 0.00029 1.91323 A22 1.88462 -0.00002 0.00048 -0.00005 0.00043 1.88505 A23 1.85252 -0.00001 0.00035 -0.00010 0.00026 1.85278 A24 1.87094 -0.00002 0.00021 0.00022 0.00043 1.87137 A25 1.95880 -0.00001 -0.00055 0.00001 -0.00054 1.95826 A26 1.97729 0.00001 0.00009 0.00016 0.00024 1.97753 A27 1.93436 0.00000 0.00064 -0.00013 0.00051 1.93487 A28 1.78516 0.00000 -0.00041 -0.00007 -0.00048 1.78469 A29 1.90656 0.00001 0.00049 0.00006 0.00055 1.90711 A30 1.89510 -0.00002 -0.00033 -0.00003 -0.00035 1.89475 A31 1.72489 0.00000 -0.00085 -0.00034 -0.00120 1.72369 A32 1.86273 0.00000 0.00026 0.00028 0.00053 1.86326 A33 1.90484 -0.00004 0.00031 -0.00006 0.00025 1.90508 A34 2.04084 0.00004 -0.00013 0.00000 -0.00014 2.04070 D1 -0.00183 0.00000 0.00033 0.00005 0.00038 -0.00145 D2 -3.13913 0.00000 0.00047 -0.00013 0.00034 -3.13879 D3 3.13794 0.00000 0.00022 0.00015 0.00037 3.13831 D4 0.00064 0.00000 0.00036 -0.00004 0.00032 0.00097 D5 -0.00175 0.00000 -0.00100 0.00001 -0.00099 -0.00274 D6 3.13958 0.00000 -0.00103 0.00005 -0.00098 3.13859 D7 -3.14153 0.00000 -0.00089 -0.00008 -0.00098 3.14068 D8 -0.00020 0.00000 -0.00092 -0.00005 -0.00097 -0.00117 D9 0.00627 0.00000 0.00115 -0.00002 0.00113 0.00740 D10 3.13459 -0.00001 0.00226 -0.00015 0.00210 3.13669 D11 -3.13962 0.00000 0.00101 0.00017 0.00118 -3.13844 D12 -0.01130 -0.00001 0.00211 0.00003 0.00215 -0.00915 D13 -0.00711 0.00001 -0.00194 -0.00008 -0.00202 -0.00913 D14 -3.12519 0.00001 -0.00313 -0.00007 -0.00319 -3.12838 D15 -3.13450 0.00001 -0.00313 0.00006 -0.00306 -3.13756 D16 0.03061 0.00001 -0.00431 0.00007 -0.00424 0.02637 D17 0.81766 -0.00002 -0.00240 -0.00172 -0.00412 0.81354 D18 2.95572 -0.00001 -0.00274 -0.00178 -0.00452 2.95120 D19 -1.21265 -0.00002 -0.00271 -0.00169 -0.00441 -1.21706 D20 -2.33789 -0.00002 -0.00124 -0.00186 -0.00310 -2.34099 D21 -0.19983 -0.00001 -0.00158 -0.00192 -0.00350 -0.20332 D22 1.91498 -0.00002 -0.00155 -0.00183 -0.00338 1.91160 D23 0.00366 0.00000 0.00129 0.00014 0.00144 0.00509 D24 -3.13674 0.00000 0.00134 -0.00004 0.00129 -3.13544 D25 3.12316 -0.00001 0.00242 0.00014 0.00256 3.12572 D26 -0.01723 0.00000 0.00246 -0.00005 0.00241 -0.01482 D27 -2.41270 0.00003 0.00725 0.00137 0.00862 -2.40408 D28 -0.40168 0.00003 0.00642 0.00139 0.00781 -0.39387 D29 1.73358 0.00001 0.00654 0.00138 0.00792 1.74150 D30 0.75184 0.00003 0.00609 0.00138 0.00747 0.75931 D31 2.76286 0.00003 0.00526 0.00140 0.00666 2.76952 D32 -1.38506 0.00001 0.00538 0.00138 0.00677 -1.37830 D33 0.00083 0.00000 0.00019 -0.00011 0.00008 0.00091 D34 -3.14049 0.00000 0.00022 -0.00015 0.00007 -3.14042 D35 3.14123 0.00000 0.00015 0.00007 0.00023 3.14145 D36 -0.00010 0.00000 0.00018 0.00004 0.00022 0.00012 D37 0.60534 0.00001 0.00434 0.00202 0.00636 0.61170 D38 -1.36949 0.00005 0.00426 0.00214 0.00640 -1.36309 D39 2.76187 0.00004 0.00347 0.00212 0.00559 2.76746 D40 0.78704 0.00009 0.00340 0.00224 0.00563 0.79267 D41 -1.53199 0.00002 0.00421 0.00209 0.00631 -1.52569 D42 2.77636 0.00006 0.00414 0.00221 0.00635 2.78271 D43 0.98869 0.00000 -0.00256 -0.00083 -0.00339 0.98530 D44 3.10082 -0.00001 -0.00344 -0.00078 -0.00422 3.09659 D45 -1.16826 0.00001 -0.00321 -0.00076 -0.00397 -1.17222 D46 -1.03476 0.00001 -0.00266 -0.00080 -0.00346 -1.03822 D47 0.90667 0.00000 -0.00265 -0.00067 -0.00332 0.90335 Item Value Threshold Converged? Maximum Force 0.000262 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.020406 0.001800 NO RMS Displacement 0.004491 0.001200 NO Predicted change in Energy=-1.087868D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.925682 -0.511476 1.234881 2 6 0 -3.557612 -0.555264 0.977285 3 6 0 -2.867462 0.591650 0.533840 4 6 0 -3.577448 1.790679 0.361643 5 6 0 -4.959140 1.824469 0.622215 6 6 0 -5.632124 0.684118 1.055192 7 1 0 -1.201552 -0.466222 -0.299582 8 1 0 -5.446199 -1.405744 1.573919 9 1 0 -3.014860 -1.488926 1.116571 10 6 0 -1.402601 0.453589 0.289323 11 6 0 -2.940633 3.065163 -0.122155 12 1 0 -5.511085 2.753862 0.482935 13 1 0 -6.701627 0.721365 1.252793 14 1 0 -3.293612 3.952230 0.445084 15 16 0 -0.616343 1.856172 -0.570181 16 8 0 -1.529938 3.109076 0.093687 17 1 0 -3.137890 3.219938 -1.205152 18 1 0 -0.874311 0.322859 1.255949 19 8 0 -0.947643 1.720262 -1.991411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392799 0.000000 3 C 2.438159 1.410093 0.000000 4 C 2.807170 2.425460 1.404067 0.000000 5 C 2.415185 2.784508 2.429562 1.406454 0.000000 6 C 1.400283 2.417796 2.814909 2.434580 1.393118 7 H 4.028123 2.681294 2.142181 3.343008 4.496270 8 H 1.088852 2.155470 3.423628 3.896019 3.402534 9 H 2.149569 1.088901 2.165664 3.412072 3.873397 10 C 3.773266 2.476923 1.491532 2.554017 3.826108 11 C 4.309793 3.833656 2.560068 1.504627 2.483502 12 H 3.401552 3.874372 3.415626 2.163651 1.089869 13 H 2.161990 3.404485 3.903145 3.420245 2.156555 14 H 4.817894 4.546474 3.388654 2.181702 2.707900 15 S 5.237788 4.106183 2.808099 3.104953 4.503632 16 O 5.093309 4.280139 2.884465 2.449952 3.699862 17 H 4.803480 4.380793 3.163087 2.165834 2.933182 18 H 4.136444 2.837051 2.136900 3.203315 4.397986 19 O 5.586986 4.561043 3.366951 3.529546 4.788946 6 7 8 9 10 6 C 0.000000 7 H 4.773747 0.000000 8 H 2.161288 4.733892 0.000000 9 H 3.402346 2.517837 2.475378 0.000000 10 C 4.304482 1.110532 4.632276 2.656517 0.000000 11 C 3.781487 3.940375 5.398475 4.720135 3.058623 12 H 2.150807 5.436300 4.300788 4.963254 4.712578 13 H 1.088242 5.837042 2.490746 4.300721 5.392556 14 H 4.064655 4.945094 5.883517 5.489515 3.980035 15 S 5.401260 2.410230 6.210054 4.448337 1.823236 16 O 4.861362 3.611821 6.157254 4.938917 2.665727 17 H 4.214349 4.261131 5.869281 5.251565 3.591291 18 H 4.775730 1.774659 4.898095 2.807836 1.109300 19 O 5.683286 2.776232 6.536091 4.922583 2.648244 11 12 13 14 15 11 C 0.000000 12 H 2.658998 0.000000 13 H 4.639930 2.478128 0.000000 14 H 1.110515 2.520854 4.765023 0.000000 15 S 2.657952 5.086591 6.453039 3.548520 0.000000 16 O 1.427787 4.015871 5.813007 1.986186 1.686756 17 H 1.111642 2.949393 4.998458 1.812120 2.936196 18 H 3.699877 5.292165 5.840928 4.436536 2.398405 19 O 3.045469 5.292988 6.680643 4.052377 1.465649 16 17 18 19 16 O 0.000000 17 H 2.069972 0.000000 18 H 3.089289 4.424237 0.000000 19 O 2.572063 2.768468 3.536023 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.993707 -0.856124 0.093204 2 6 0 1.746974 -1.446637 -0.098740 3 6 0 0.576957 -0.662353 -0.164462 4 6 0 0.683176 0.732356 -0.042365 5 6 0 1.946238 1.319262 0.153411 6 6 0 3.095281 0.534535 0.221823 7 1 0 -0.778096 -2.254584 0.301985 8 1 0 3.888438 -1.474486 0.144995 9 1 0 1.674847 -2.528842 -0.195363 10 6 0 -0.713158 -1.379542 -0.378725 11 6 0 -0.502859 1.657374 -0.081926 12 1 0 2.027727 2.401423 0.253919 13 1 0 4.067396 0.999181 0.374692 14 1 0 -0.305148 2.567525 -0.686721 15 16 0 -2.216207 -0.373570 -0.148383 16 8 0 -1.636355 1.094549 -0.742979 17 1 0 -0.805055 1.957690 0.944834 18 1 0 -0.745786 -1.787457 -1.409786 19 8 0 -2.429010 -0.256617 1.297011 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2154806 0.7206938 0.5997301 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5166423140 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\endo product min pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000247 -0.000255 -0.000128 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779359769598E-01 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049979 0.000010415 0.000016931 2 6 0.000055524 0.000022560 -0.000054792 3 6 0.000110036 -0.000102225 -0.000044730 4 6 -0.000078352 0.000048299 0.000053318 5 6 0.000069398 0.000059502 -0.000026971 6 6 -0.000035873 -0.000059252 0.000011723 7 1 0.000107226 -0.000015406 0.000061892 8 1 0.000005893 -0.000008339 -0.000009275 9 1 -0.000007589 -0.000000594 -0.000008865 10 6 -0.000265286 -0.000016793 0.000002075 11 6 0.000166343 -0.000038269 0.000102467 12 1 -0.000006862 -0.000001667 0.000010668 13 1 0.000002247 0.000011640 0.000005407 14 1 -0.000013917 0.000016127 0.000007110 15 16 -0.000048987 0.000195802 0.000000579 16 8 0.000062949 -0.000227016 -0.000238691 17 1 -0.000017815 -0.000009979 -0.000029653 18 1 -0.000010130 0.000038952 0.000049351 19 8 -0.000044826 0.000076242 0.000091454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265286 RMS 0.000079599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000316501 RMS 0.000045621 Search for a local minimum. Step number 21 out of a maximum of 111 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 11 12 13 14 15 16 17 18 19 20 21 DE= -1.98D-06 DEPred=-1.09D-06 R= 1.82D+00 TightC=F SS= 1.41D+00 RLast= 2.84D-02 DXNew= 2.6124D+00 8.5255D-02 Trust test= 1.82D+00 RLast= 2.84D-02 DXMaxT set to 1.55D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00148 0.00409 0.01828 0.01908 0.02023 Eigenvalues --- 0.02034 0.02126 0.02153 0.02184 0.02275 Eigenvalues --- 0.02325 0.04546 0.06348 0.06664 0.07548 Eigenvalues --- 0.08565 0.12015 0.12292 0.12679 0.13028 Eigenvalues --- 0.15537 0.16000 0.16003 0.16043 0.16612 Eigenvalues --- 0.18768 0.21534 0.22004 0.22670 0.24191 Eigenvalues --- 0.24636 0.26618 0.33654 0.33685 0.33694 Eigenvalues --- 0.33808 0.36129 0.36989 0.37266 0.38203 Eigenvalues --- 0.38559 0.40015 0.40225 0.41367 0.42974 Eigenvalues --- 0.44932 0.48433 0.51095 0.54456 0.55918 Eigenvalues --- 0.63833 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-4.07022106D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.78457 -0.55703 -0.50868 0.26303 0.01812 Iteration 1 RMS(Cart)= 0.00518461 RMS(Int)= 0.00001459 Iteration 2 RMS(Cart)= 0.00001773 RMS(Int)= 0.00000434 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000434 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63201 0.00005 -0.00012 0.00000 -0.00011 2.63190 R2 2.64615 0.00000 0.00013 0.00001 0.00014 2.64630 R3 2.05763 0.00000 0.00000 -0.00001 0.00000 2.05763 R4 2.66469 -0.00004 0.00013 -0.00006 0.00006 2.66475 R5 2.05773 0.00000 0.00001 -0.00002 -0.00001 2.05772 R6 2.65330 0.00003 -0.00014 0.00002 -0.00012 2.65318 R7 2.81859 -0.00011 0.00017 -0.00003 0.00014 2.81872 R8 2.65781 -0.00003 0.00021 -0.00002 0.00018 2.65800 R9 2.84333 -0.00001 -0.00002 0.00006 0.00005 2.84338 R10 2.63261 0.00006 -0.00014 0.00001 -0.00013 2.63248 R11 2.05955 0.00000 0.00001 -0.00001 0.00000 2.05955 R12 2.05648 0.00000 0.00002 -0.00001 0.00001 2.05649 R13 2.09860 0.00000 -0.00009 0.00002 -0.00007 2.09853 R14 3.44542 0.00009 -0.00092 -0.00012 -0.00104 3.44437 R15 2.09627 0.00003 0.00000 0.00002 0.00002 2.09630 R16 2.09857 0.00002 -0.00003 0.00004 0.00001 2.09858 R17 2.69813 -0.00012 0.00043 -0.00007 0.00036 2.69849 R18 2.10070 0.00003 -0.00028 0.00003 -0.00025 2.10045 R19 3.18751 -0.00032 0.00008 0.00005 0.00013 3.18764 R20 2.76968 -0.00009 -0.00014 -0.00006 -0.00021 2.76947 A1 2.09284 0.00000 -0.00001 0.00000 -0.00001 2.09283 A2 2.09592 -0.00001 0.00010 -0.00002 0.00008 2.09600 A3 2.09442 0.00001 -0.00009 0.00002 -0.00007 2.09436 A4 2.10987 0.00000 -0.00004 -0.00001 -0.00005 2.10981 A5 2.08620 0.00000 0.00010 0.00000 0.00010 2.08631 A6 2.08711 0.00000 -0.00006 0.00001 -0.00005 2.08706 A7 2.07792 0.00000 0.00009 0.00003 0.00012 2.07803 A8 2.04536 0.00004 0.00010 0.00009 0.00021 2.04557 A9 2.15984 -0.00004 -0.00018 -0.00012 -0.00032 2.15952 A10 2.08812 0.00002 -0.00009 -0.00001 -0.00010 2.08802 A11 2.15168 -0.00004 0.00046 0.00014 0.00059 2.15227 A12 2.04318 0.00002 -0.00035 -0.00013 -0.00048 2.04270 A13 2.10888 -0.00001 0.00002 -0.00001 0.00001 2.10888 A14 2.08786 0.00001 -0.00012 0.00002 -0.00010 2.08776 A15 2.08645 -0.00001 0.00011 -0.00001 0.00009 2.08654 A16 2.08872 -0.00001 0.00003 0.00000 0.00003 2.08875 A17 2.09640 0.00001 -0.00011 0.00002 -0.00009 2.09631 A18 2.09807 -0.00001 0.00008 -0.00002 0.00006 2.09813 A19 1.91921 0.00005 -0.00023 0.00022 -0.00001 1.91920 A20 2.01485 0.00002 -0.00072 -0.00034 -0.00108 2.01378 A21 1.91323 -0.00002 0.00022 -0.00004 0.00019 1.91341 A22 1.88505 -0.00004 0.00040 0.00008 0.00049 1.88554 A23 1.85278 -0.00002 0.00016 -0.00011 0.00004 1.85282 A24 1.87137 0.00000 0.00025 0.00020 0.00046 1.87183 A25 1.95826 -0.00001 -0.00044 -0.00011 -0.00054 1.95772 A26 1.97753 0.00005 0.00015 0.00036 0.00049 1.97802 A27 1.93487 -0.00004 0.00046 -0.00015 0.00031 1.93518 A28 1.78469 0.00000 -0.00044 -0.00003 -0.00047 1.78422 A29 1.90711 0.00001 0.00058 0.00004 0.00061 1.90772 A30 1.89475 -0.00002 -0.00036 -0.00009 -0.00044 1.89431 A31 1.72369 0.00000 -0.00101 -0.00037 -0.00139 1.72230 A32 1.86326 0.00001 0.00043 0.00035 0.00077 1.86404 A33 1.90508 -0.00005 0.00008 0.00009 0.00017 1.90526 A34 2.04070 0.00006 -0.00002 0.00018 0.00014 2.04084 D1 -0.00145 0.00000 0.00032 -0.00003 0.00030 -0.00115 D2 -3.13879 -0.00001 0.00033 0.00003 0.00036 -3.13843 D3 3.13831 0.00000 0.00029 -0.00006 0.00023 3.13854 D4 0.00097 0.00000 0.00030 0.00000 0.00029 0.00126 D5 -0.00274 0.00001 -0.00083 0.00001 -0.00082 -0.00356 D6 3.13859 0.00001 -0.00084 -0.00004 -0.00088 3.13771 D7 3.14068 0.00001 -0.00080 0.00005 -0.00075 3.13993 D8 -0.00117 0.00001 -0.00081 0.00000 -0.00081 -0.00198 D9 0.00740 -0.00001 0.00093 0.00003 0.00096 0.00836 D10 3.13669 -0.00002 0.00178 -0.00013 0.00165 3.13834 D11 -3.13844 -0.00001 0.00093 -0.00003 0.00090 -3.13754 D12 -0.00915 -0.00002 0.00178 -0.00019 0.00159 -0.00756 D13 -0.00913 0.00002 -0.00167 -0.00001 -0.00168 -0.01081 D14 -3.12838 0.00003 -0.00258 0.00003 -0.00255 -3.13094 D15 -3.13756 0.00003 -0.00258 0.00015 -0.00243 -3.13999 D16 0.02637 0.00004 -0.00349 0.00019 -0.00330 0.02307 D17 0.81354 -0.00002 -0.00355 -0.00269 -0.00625 0.80729 D18 2.95120 -0.00001 -0.00373 -0.00266 -0.00639 2.94481 D19 -1.21706 -0.00002 -0.00374 -0.00266 -0.00641 -1.22347 D20 -2.34099 -0.00004 -0.00266 -0.00286 -0.00552 -2.34650 D21 -0.20332 -0.00003 -0.00284 -0.00282 -0.00566 -0.20899 D22 1.91160 -0.00003 -0.00285 -0.00282 -0.00568 1.90592 D23 0.00509 -0.00001 0.00119 0.00000 0.00118 0.00628 D24 -3.13544 -0.00001 0.00111 0.00009 0.00120 -3.13425 D25 3.12572 -0.00002 0.00205 -0.00004 0.00201 3.12773 D26 -0.01482 -0.00002 0.00197 0.00006 0.00203 -0.01279 D27 -2.40408 -0.00001 0.00721 0.00211 0.00932 -2.39476 D28 -0.39387 0.00002 0.00646 0.00223 0.00869 -0.38518 D29 1.74150 0.00001 0.00645 0.00225 0.00869 1.75019 D30 0.75931 0.00000 0.00633 0.00215 0.00847 0.76778 D31 2.76952 0.00003 0.00557 0.00226 0.00783 2.77736 D32 -1.37830 0.00002 0.00556 0.00228 0.00784 -1.37046 D33 0.00091 0.00000 0.00008 0.00001 0.00008 0.00100 D34 -3.14042 0.00000 0.00008 0.00006 0.00014 -3.14028 D35 3.14145 -0.00001 0.00016 -0.00009 0.00007 3.14152 D36 0.00012 0.00000 0.00016 -0.00004 0.00012 0.00024 D37 0.61170 0.00000 0.00520 0.00274 0.00794 0.61964 D38 -1.36309 0.00005 0.00538 0.00268 0.00807 -1.35502 D39 2.76746 0.00005 0.00471 0.00285 0.00755 2.77501 D40 0.79267 0.00010 0.00489 0.00279 0.00768 0.80035 D41 -1.52569 0.00001 0.00521 0.00286 0.00807 -1.51762 D42 2.78271 0.00006 0.00539 0.00281 0.00820 2.79091 D43 0.98530 -0.00001 -0.00277 -0.00173 -0.00450 0.98080 D44 3.09659 0.00001 -0.00350 -0.00170 -0.00520 3.09140 D45 -1.17222 0.00001 -0.00320 -0.00171 -0.00490 -1.17713 D46 -1.03822 0.00004 -0.00285 -0.00066 -0.00351 -1.04173 D47 0.90335 0.00004 -0.00280 -0.00041 -0.00320 0.90014 Item Value Threshold Converged? Maximum Force 0.000317 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.023773 0.001800 NO RMS Displacement 0.005185 0.001200 NO Predicted change in Energy=-1.209620D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.925307 -0.511597 1.233608 2 6 0 -3.556866 -0.554997 0.978246 3 6 0 -2.866531 0.591946 0.535060 4 6 0 -3.576405 1.790835 0.361952 5 6 0 -4.958787 1.823981 0.619454 6 6 0 -5.632051 0.683550 1.051556 7 1 0 -1.199648 -0.468943 -0.292635 8 1 0 -5.446024 -1.405736 1.572672 9 1 0 -3.013866 -1.488291 1.118993 10 6 0 -1.401533 0.454123 0.290791 11 6 0 -2.939379 3.066479 -0.118577 12 1 0 -5.510866 2.753025 0.478379 13 1 0 -6.702042 0.720205 1.246649 14 1 0 -3.288012 3.951020 0.455271 15 16 0 -0.619265 1.852821 -0.577470 16 8 0 -1.527437 3.107383 0.090866 17 1 0 -3.141009 3.227114 -1.199776 18 1 0 -0.872514 0.329974 1.257901 19 8 0 -0.960224 1.714908 -1.996108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392740 0.000000 3 C 2.438101 1.410126 0.000000 4 C 2.807226 2.425517 1.404002 0.000000 5 C 2.415209 2.784538 2.429520 1.406552 0.000000 6 C 1.400360 2.417802 2.814828 2.434608 1.393047 7 H 4.026385 2.679369 2.142211 3.344257 4.496725 8 H 1.088850 2.155462 3.423618 3.896074 3.402514 9 H 2.149575 1.088896 2.165657 3.412071 3.873423 10 C 3.773394 2.477171 1.491604 2.553807 3.826041 11 C 4.309866 3.833980 2.560441 1.504652 2.483244 12 H 3.401618 3.874402 3.415549 2.163678 1.089869 13 H 2.162011 3.404455 3.903069 3.420313 2.156532 14 H 4.816794 4.544225 3.386354 2.181348 2.709749 15 S 5.235693 4.104551 2.806730 3.103391 4.501657 16 O 5.093958 4.280077 2.884078 2.450522 3.701445 17 H 4.804481 4.384185 3.166875 2.165978 2.929624 18 H 4.139319 2.840269 2.137109 3.201229 4.397420 19 O 5.577659 4.554317 3.361824 3.522870 4.779285 6 7 8 9 10 6 C 0.000000 7 H 4.772975 0.000000 8 H 2.161316 4.731666 0.000000 9 H 3.402401 2.514587 2.475487 0.000000 10 C 4.304496 1.110494 4.632516 2.656785 0.000000 11 C 3.781276 3.944131 5.398547 4.720493 3.058914 12 H 2.150800 5.437108 4.300811 4.963280 4.712404 13 H 1.088248 5.836078 2.490682 4.300743 5.392574 14 H 4.065272 4.945372 5.882214 5.486510 3.976700 15 S 5.398977 2.410096 6.207972 4.446923 1.822684 16 O 4.862690 3.611735 6.157867 4.938293 2.663759 17 H 4.212304 4.272309 5.870508 5.256224 3.596810 18 H 4.777111 1.774668 4.901915 2.812609 1.109313 19 O 5.672559 2.779991 6.526639 4.917497 2.648441 11 12 13 14 15 11 C 0.000000 12 H 2.658412 0.000000 13 H 4.639663 2.478204 0.000000 14 H 1.110522 2.525234 4.766555 0.000000 15 S 2.658285 5.084579 6.450613 3.548409 0.000000 16 O 1.427978 4.017891 5.814722 1.985986 1.686824 17 H 1.111508 2.942310 4.995052 1.812411 2.938561 18 H 3.695279 5.290854 5.842585 4.426153 2.398288 19 O 3.044490 5.282907 6.668836 4.053154 1.465540 16 17 18 19 16 O 0.000000 17 H 2.069712 0.000000 18 H 3.083001 4.424891 0.000000 19 O 2.572193 2.770691 3.537557 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.992452 -0.855658 0.093967 2 6 0 1.746295 -1.446214 -0.101126 3 6 0 0.576193 -0.662082 -0.167868 4 6 0 0.681828 0.732516 -0.044742 5 6 0 1.944357 1.319426 0.155124 6 6 0 3.093346 0.534888 0.225150 7 1 0 -0.776596 -2.258011 0.292609 8 1 0 3.887330 -1.473758 0.146315 9 1 0 1.674531 -2.528289 -0.199401 10 6 0 -0.713831 -1.379210 -0.383384 11 6 0 -0.503596 1.658175 -0.088348 12 1 0 2.025247 2.401451 0.257557 13 1 0 4.064989 0.999441 0.381308 14 1 0 -0.305805 2.563822 -0.699856 15 16 0 -2.215672 -0.374607 -0.143756 16 8 0 -1.639034 1.092535 -0.744055 17 1 0 -0.804205 1.965378 0.936693 18 1 0 -0.748541 -1.781410 -1.416634 19 8 0 -2.419523 -0.255780 1.302664 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2125794 0.7214402 0.6005264 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5530577513 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\endo product min pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000170 -0.000310 -0.000139 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779379595737E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000082016 0.000034757 0.000024201 2 6 0.000073022 0.000034405 -0.000076829 3 6 0.000131756 -0.000135031 -0.000077516 4 6 -0.000133169 0.000071788 0.000083509 5 6 0.000109856 0.000077420 -0.000027048 6 6 -0.000036928 -0.000102035 0.000016035 7 1 0.000128212 -0.000022407 0.000066138 8 1 0.000006844 -0.000009897 -0.000016591 9 1 -0.000011144 -0.000004130 -0.000012884 10 6 -0.000366591 -0.000153225 0.000099780 11 6 0.000329571 -0.000080808 0.000187142 12 1 -0.000009156 -0.000002119 0.000020732 13 1 0.000006346 0.000015612 0.000011655 14 1 -0.000043030 0.000035746 -0.000016237 15 16 0.000038380 0.000310242 0.000001426 16 8 -0.000041055 -0.000173800 -0.000280020 17 1 -0.000033648 -0.000009026 -0.000062466 18 1 -0.000017312 0.000043508 0.000050299 19 8 -0.000049938 0.000068999 0.000008673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366591 RMS 0.000110246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000292168 RMS 0.000057541 Search for a local minimum. Step number 22 out of a maximum of 111 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 11 12 13 14 15 16 17 18 19 20 21 22 DE= -1.98D-06 DEPred=-1.21D-06 R= 1.64D+00 TightC=F SS= 1.41D+00 RLast= 3.43D-02 DXNew= 2.6124D+00 1.0278D-01 Trust test= 1.64D+00 RLast= 3.43D-02 DXMaxT set to 1.55D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00079 0.00388 0.01830 0.01913 0.02024 Eigenvalues --- 0.02040 0.02127 0.02152 0.02187 0.02287 Eigenvalues --- 0.02422 0.04623 0.06410 0.06778 0.07637 Eigenvalues --- 0.08438 0.11853 0.12268 0.12542 0.12950 Eigenvalues --- 0.15671 0.15999 0.16001 0.16032 0.16295 Eigenvalues --- 0.18775 0.21852 0.22021 0.22667 0.23554 Eigenvalues --- 0.24418 0.25015 0.33653 0.33685 0.33693 Eigenvalues --- 0.33812 0.36241 0.36853 0.37312 0.38172 Eigenvalues --- 0.38525 0.39818 0.40005 0.41313 0.42480 Eigenvalues --- 0.45050 0.48433 0.50601 0.54370 0.59080 Eigenvalues --- 0.67248 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-6.22878411D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.56621 -1.44907 -0.63832 0.53180 -0.01063 Iteration 1 RMS(Cart)= 0.00977345 RMS(Int)= 0.00005337 Iteration 2 RMS(Cart)= 0.00006567 RMS(Int)= 0.00001238 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63190 0.00007 -0.00011 0.00003 -0.00008 2.63181 R2 2.64630 -0.00003 0.00014 -0.00001 0.00013 2.64643 R3 2.05763 0.00000 -0.00001 0.00000 -0.00001 2.05762 R4 2.66475 -0.00005 0.00008 -0.00002 0.00005 2.66481 R5 2.05772 0.00000 -0.00002 0.00000 -0.00001 2.05770 R6 2.65318 0.00005 -0.00012 0.00004 -0.00009 2.65309 R7 2.81872 -0.00013 0.00010 -0.00001 0.00009 2.81881 R8 2.65800 -0.00006 0.00021 0.00002 0.00022 2.65822 R9 2.84338 0.00001 0.00007 0.00005 0.00012 2.84350 R10 2.63248 0.00008 -0.00014 0.00002 -0.00011 2.63236 R11 2.05955 0.00000 -0.00001 0.00000 0.00000 2.05955 R12 2.05649 0.00000 0.00000 0.00000 0.00001 2.05650 R13 2.09853 0.00001 -0.00011 -0.00007 -0.00017 2.09835 R14 3.44437 0.00026 -0.00153 -0.00006 -0.00158 3.44279 R15 2.09630 0.00003 0.00012 -0.00001 0.00011 2.09640 R16 2.09858 0.00003 0.00003 0.00002 0.00005 2.09863 R17 2.69849 -0.00021 0.00048 -0.00007 0.00041 2.69890 R18 2.10045 0.00007 -0.00033 0.00002 -0.00031 2.10013 R19 3.18764 -0.00029 -0.00016 0.00005 -0.00010 3.18754 R20 2.76947 0.00000 -0.00034 -0.00008 -0.00043 2.76904 A1 2.09283 0.00000 -0.00001 0.00000 -0.00001 2.09281 A2 2.09600 -0.00001 0.00008 0.00000 0.00008 2.09608 A3 2.09436 0.00001 -0.00007 0.00001 -0.00007 2.09429 A4 2.10981 0.00000 -0.00007 -0.00001 -0.00009 2.10973 A5 2.08631 -0.00001 0.00011 0.00000 0.00011 2.08642 A6 2.08706 0.00001 -0.00004 0.00001 -0.00003 2.08703 A7 2.07803 0.00000 0.00014 0.00003 0.00018 2.07821 A8 2.04557 0.00005 0.00039 0.00019 0.00062 2.04619 A9 2.15952 -0.00004 -0.00052 -0.00022 -0.00079 2.15873 A10 2.08802 0.00002 -0.00012 -0.00003 -0.00015 2.08787 A11 2.15227 -0.00004 0.00075 0.00024 0.00095 2.15323 A12 2.04270 0.00002 -0.00061 -0.00021 -0.00079 2.04191 A13 2.10888 -0.00001 0.00000 0.00001 0.00000 2.10888 A14 2.08776 0.00002 -0.00010 0.00001 -0.00009 2.08767 A15 2.08654 -0.00001 0.00010 -0.00002 0.00008 2.08663 A16 2.08875 -0.00001 0.00004 0.00001 0.00005 2.08880 A17 2.09631 0.00002 -0.00010 0.00000 -0.00010 2.09622 A18 2.09813 -0.00001 0.00006 -0.00001 0.00005 2.09817 A19 1.91920 0.00008 0.00021 0.00032 0.00055 1.91974 A20 2.01378 0.00000 -0.00142 -0.00059 -0.00207 2.01171 A21 1.91341 -0.00003 0.00018 0.00002 0.00021 1.91363 A22 1.88554 -0.00004 0.00064 0.00020 0.00085 1.88639 A23 1.85282 -0.00002 -0.00009 -0.00003 -0.00013 1.85270 A24 1.87183 0.00001 0.00059 0.00012 0.00072 1.87255 A25 1.95772 -0.00001 -0.00068 -0.00019 -0.00086 1.95686 A26 1.97802 0.00010 0.00073 0.00056 0.00126 1.97928 A27 1.93518 -0.00007 0.00031 -0.00015 0.00016 1.93534 A28 1.78422 0.00000 -0.00067 -0.00004 -0.00069 1.78352 A29 1.90772 0.00000 0.00091 0.00005 0.00096 1.90868 A30 1.89431 -0.00002 -0.00066 -0.00022 -0.00087 1.89343 A31 1.72230 0.00000 -0.00197 -0.00061 -0.00263 1.71967 A32 1.86404 0.00000 0.00113 0.00037 0.00149 1.86553 A33 1.90526 -0.00004 0.00008 0.00022 0.00031 1.90557 A34 2.04084 0.00006 0.00037 0.00021 0.00056 2.04140 D1 -0.00115 0.00000 0.00039 0.00006 0.00045 -0.00070 D2 -3.13843 -0.00001 0.00042 -0.00001 0.00041 -3.13802 D3 3.13854 0.00000 0.00033 0.00005 0.00038 3.13892 D4 0.00126 -0.00001 0.00036 -0.00001 0.00034 0.00161 D5 -0.00356 0.00001 -0.00099 0.00004 -0.00095 -0.00451 D6 3.13771 0.00001 -0.00108 0.00000 -0.00107 3.13664 D7 3.13993 0.00001 -0.00093 0.00004 -0.00089 3.13904 D8 -0.00198 0.00001 -0.00101 0.00001 -0.00101 -0.00299 D9 0.00836 -0.00002 0.00114 -0.00009 0.00105 0.00941 D10 3.13834 -0.00003 0.00190 -0.00029 0.00161 3.13996 D11 -3.13754 -0.00001 0.00111 -0.00003 0.00108 -3.13646 D12 -0.00756 -0.00003 0.00188 -0.00022 0.00165 -0.00591 D13 -0.01081 0.00003 -0.00205 0.00003 -0.00202 -0.01283 D14 -3.13094 0.00004 -0.00303 0.00019 -0.00283 -3.13377 D15 -3.13999 0.00005 -0.00288 0.00024 -0.00264 3.14056 D16 0.02307 0.00006 -0.00385 0.00040 -0.00345 0.01962 D17 0.80729 -0.00003 -0.00938 -0.00446 -0.01384 0.79346 D18 2.94481 -0.00002 -0.00940 -0.00438 -0.01378 2.93103 D19 -1.22347 -0.00003 -0.00950 -0.00462 -0.01412 -1.23759 D20 -2.34650 -0.00005 -0.00857 -0.00467 -0.01323 -2.35973 D21 -0.20899 -0.00004 -0.00859 -0.00459 -0.01318 -0.22216 D22 1.90592 -0.00005 -0.00869 -0.00482 -0.01352 1.89240 D23 0.00628 -0.00002 0.00148 0.00006 0.00154 0.00782 D24 -3.13425 -0.00001 0.00148 0.00004 0.00152 -3.13273 D25 3.12773 -0.00003 0.00241 -0.00008 0.00233 3.13005 D26 -0.01279 -0.00003 0.00241 -0.00011 0.00230 -0.01049 D27 -2.39476 -0.00005 0.01272 0.00326 0.01599 -2.37877 D28 -0.38518 0.00001 0.01190 0.00345 0.01535 -0.36983 D29 1.75019 0.00001 0.01180 0.00345 0.01524 1.76543 D30 0.76778 -0.00003 0.01177 0.00342 0.01519 0.78297 D31 2.77736 0.00003 0.01094 0.00361 0.01455 2.79191 D32 -1.37046 0.00002 0.01084 0.00361 0.01444 -1.35601 D33 0.00100 0.00000 0.00005 -0.00010 -0.00005 0.00095 D34 -3.14028 0.00000 0.00014 -0.00006 0.00008 -3.14020 D35 3.14152 -0.00001 0.00006 -0.00008 -0.00002 3.14150 D36 0.00024 -0.00001 0.00014 -0.00004 0.00010 0.00035 D37 0.61964 -0.00001 0.01130 0.00445 0.01574 0.63538 D38 -1.35502 0.00003 0.01166 0.00435 0.01601 -1.33901 D39 2.77501 0.00006 0.01107 0.00461 0.01567 2.79069 D40 0.80035 0.00010 0.01143 0.00451 0.01594 0.81629 D41 -1.51762 0.00002 0.01157 0.00473 0.01630 -1.50132 D42 2.79091 0.00006 0.01193 0.00462 0.01657 2.80748 D43 0.98080 -0.00003 -0.00645 -0.00266 -0.00912 0.97168 D44 3.09140 0.00002 -0.00731 -0.00263 -0.00995 3.08145 D45 -1.17713 0.00001 -0.00686 -0.00268 -0.00954 -1.18667 D46 -1.04173 0.00008 -0.00469 -0.00113 -0.00579 -1.04752 D47 0.90014 0.00007 -0.00428 -0.00092 -0.00520 0.89495 Item Value Threshold Converged? Maximum Force 0.000292 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.044422 0.001800 NO RMS Displacement 0.009776 0.001200 NO Predicted change in Energy=-1.901548D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.924898 -0.512096 1.230128 2 6 0 -3.555788 -0.554916 0.978526 3 6 0 -2.864846 0.592362 0.537062 4 6 0 -3.574406 1.791245 0.363029 5 6 0 -4.957835 1.823443 0.615623 6 6 0 -5.631798 0.682637 1.045441 7 1 0 -1.194315 -0.474066 -0.277002 8 1 0 -5.446145 -1.406283 1.568236 9 1 0 -3.012647 -1.487874 1.120890 10 6 0 -1.399415 0.455615 0.294502 11 6 0 -2.937044 3.068707 -0.112399 12 1 0 -5.509982 2.752126 0.472469 13 1 0 -6.702518 0.718492 1.236663 14 1 0 -3.277402 3.948939 0.472974 15 16 0 -0.624841 1.846450 -0.591349 16 8 0 -1.522873 3.104462 0.084034 17 1 0 -3.147511 3.239300 -1.190212 18 1 0 -0.869767 0.345661 1.263050 19 8 0 -0.983731 1.703595 -2.004834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392695 0.000000 3 C 2.438029 1.410155 0.000000 4 C 2.807325 2.425625 1.403953 0.000000 5 C 2.415253 2.784605 2.429472 1.406668 0.000000 6 C 1.400430 2.417816 2.814716 2.434659 1.392986 7 H 4.023697 2.675713 2.142579 3.347553 4.498823 8 H 1.088846 2.155466 3.423596 3.896167 3.402506 9 H 2.149600 1.088889 2.165660 3.412118 3.873483 10 C 3.773710 2.477701 1.491651 2.553270 3.825757 11 C 4.309999 3.834527 2.561112 1.504715 2.482799 12 H 3.401694 3.874467 3.415479 2.163729 1.089868 13 H 2.162019 3.404426 3.902957 3.420398 2.156508 14 H 4.815430 4.540682 3.382443 2.180812 2.713289 15 S 5.231731 4.101404 2.804224 3.100615 4.498015 16 O 5.095763 4.280643 2.883882 2.451767 3.704397 17 H 4.805219 4.389327 3.173272 2.166023 2.922834 18 H 4.144987 2.847227 2.137349 3.196064 4.394917 19 O 5.559412 4.540570 3.351815 3.510848 4.761791 6 7 8 9 10 6 C 0.000000 7 H 4.772638 0.000000 8 H 2.161334 4.727790 0.000000 9 H 3.402464 2.507636 2.475619 0.000000 10 C 4.304476 1.110401 4.633043 2.657552 0.000000 11 C 3.780956 3.951637 5.398671 4.721138 3.059104 12 H 2.150796 5.440129 4.300831 4.963339 4.711941 13 H 1.088252 5.835553 2.490599 4.300768 5.392557 14 H 4.066895 4.946180 5.880599 5.481681 3.970139 15 S 5.394735 2.409961 6.203955 4.444221 1.821845 16 O 4.865471 3.611670 6.159687 4.938021 2.660062 17 H 4.207892 4.293951 5.871473 5.263607 3.606815 18 H 4.778896 1.774554 4.909754 2.823827 1.109370 19 O 5.652527 2.787823 6.507788 4.906335 2.648998 11 12 13 14 15 11 C 0.000000 12 H 2.657499 0.000000 13 H 4.639210 2.478266 0.000000 14 H 1.110547 2.533135 4.769741 0.000000 15 S 2.658869 5.080999 6.446090 3.548144 0.000000 16 O 1.428196 4.021449 5.818086 1.985645 1.686772 17 H 1.111342 2.929695 4.988213 1.812912 2.943218 18 H 3.685168 5.286557 5.844714 4.405058 2.398156 19 O 3.043069 5.265301 6.646973 4.054877 1.465315 16 17 18 19 16 O 0.000000 17 H 2.069138 0.000000 18 H 3.070441 4.424902 0.000000 19 O 2.572250 2.775598 3.540626 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.989969 -0.855010 0.096091 2 6 0 1.744776 -1.445565 -0.104752 3 6 0 0.574725 -0.661555 -0.174379 4 6 0 0.679474 0.732907 -0.049536 5 6 0 1.941045 1.319720 0.157357 6 6 0 3.089857 0.535343 0.230797 7 1 0 -0.774397 -2.265372 0.270914 8 1 0 3.884928 -1.472826 0.150277 9 1 0 1.673603 -2.527457 -0.205370 10 6 0 -0.715065 -1.377981 -0.393922 11 6 0 -0.504945 1.659645 -0.099314 12 1 0 2.021109 2.401541 0.262551 13 1 0 4.060683 0.999732 0.392449 14 1 0 -0.307496 2.557501 -0.722358 15 16 0 -2.214678 -0.376308 -0.135209 16 8 0 -1.644541 1.089641 -0.744417 17 1 0 -0.801660 1.978679 0.923065 18 1 0 -0.753515 -1.767063 -1.432111 19 8 0 -2.401386 -0.255745 1.313152 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2071320 0.7228503 0.6020031 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6205509404 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\endo product min pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000093 -0.000608 -0.000250 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779418561102E-01 A.U. after 14 cycles NFock= 13 Conv=0.65D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000103195 0.000058650 0.000031581 2 6 0.000097873 0.000064395 -0.000103531 3 6 0.000124733 -0.000183059 -0.000114704 4 6 -0.000197240 0.000097862 0.000117318 5 6 0.000159543 0.000090377 -0.000016548 6 6 -0.000033427 -0.000136604 0.000014668 7 1 0.000139639 -0.000026492 0.000070485 8 1 0.000007822 -0.000013019 -0.000027013 9 1 -0.000014581 -0.000005592 -0.000021693 10 6 -0.000465986 -0.000386907 0.000255012 11 6 0.000524146 -0.000144118 0.000298445 12 1 -0.000010467 -0.000003087 0.000030851 13 1 0.000009077 0.000020720 0.000019199 14 1 -0.000085067 0.000061421 -0.000049884 15 16 0.000194324 0.000436920 -0.000005689 16 8 -0.000197812 -0.000030112 -0.000288152 17 1 -0.000055377 -0.000000932 -0.000104068 18 1 -0.000035680 0.000056457 0.000047348 19 8 -0.000058325 0.000043119 -0.000153626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000524146 RMS 0.000161019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000518377 RMS 0.000081254 Search for a local minimum. Step number 23 out of a maximum of 111 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 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -3.90D-06 DEPred=-1.90D-06 R= 2.05D+00 TightC=F SS= 1.41D+00 RLast= 6.67D-02 DXNew= 2.6124D+00 2.0010D-01 Trust test= 2.05D+00 RLast= 6.67D-02 DXMaxT set to 1.55D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00038 0.00376 0.01829 0.01910 0.02024 Eigenvalues --- 0.02035 0.02127 0.02145 0.02161 0.02255 Eigenvalues --- 0.02308 0.04667 0.06318 0.06936 0.08113 Eigenvalues --- 0.08392 0.11420 0.12287 0.12447 0.12965 Eigenvalues --- 0.15128 0.15925 0.16000 0.16009 0.16045 Eigenvalues --- 0.19339 0.21085 0.22002 0.22680 0.23576 Eigenvalues --- 0.24353 0.24962 0.33654 0.33685 0.33694 Eigenvalues --- 0.33817 0.36462 0.36793 0.37362 0.38222 Eigenvalues --- 0.38598 0.39682 0.40030 0.41230 0.42289 Eigenvalues --- 0.45117 0.48437 0.49681 0.54298 0.59522 Eigenvalues --- 0.82346 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.07346750D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.07987 0.00000 -1.30382 -0.24242 0.46637 Iteration 1 RMS(Cart)= 0.01877820 RMS(Int)= 0.00020339 Iteration 2 RMS(Cart)= 0.00024630 RMS(Int)= 0.00005579 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63181 0.00007 -0.00010 0.00001 -0.00007 2.63174 R2 2.64643 -0.00005 0.00018 -0.00002 0.00019 2.64662 R3 2.05762 0.00000 -0.00002 0.00000 -0.00002 2.05760 R4 2.66481 -0.00009 0.00005 -0.00005 -0.00002 2.66478 R5 2.05770 -0.00001 -0.00003 0.00001 -0.00002 2.05768 R6 2.65309 0.00008 -0.00010 0.00003 -0.00011 2.65297 R7 2.81881 -0.00014 0.00005 -0.00008 -0.00005 2.81876 R8 2.65822 -0.00009 0.00028 0.00002 0.00028 2.65850 R9 2.84350 0.00004 0.00017 0.00005 0.00022 2.84372 R10 2.63236 0.00009 -0.00014 0.00001 -0.00011 2.63225 R11 2.05955 0.00000 -0.00001 0.00000 0.00000 2.05955 R12 2.05650 0.00000 0.00000 0.00001 0.00001 2.05651 R13 2.09835 0.00001 -0.00024 -0.00016 -0.00041 2.09795 R14 3.44279 0.00052 -0.00243 -0.00028 -0.00271 3.44008 R15 2.09640 0.00002 0.00023 0.00000 0.00023 2.09663 R16 2.09863 0.00005 0.00007 0.00005 0.00012 2.09875 R17 2.69890 -0.00032 0.00062 -0.00017 0.00046 2.69936 R18 2.10013 0.00011 -0.00046 0.00003 -0.00043 2.09970 R19 3.18754 -0.00017 -0.00046 0.00038 -0.00006 3.18748 R20 2.76904 0.00016 -0.00067 -0.00014 -0.00080 2.76824 A1 2.09281 0.00000 -0.00001 -0.00001 -0.00002 2.09280 A2 2.09608 -0.00001 0.00009 0.00001 0.00009 2.09617 A3 2.09429 0.00002 -0.00008 0.00000 -0.00007 2.09422 A4 2.10973 0.00001 -0.00012 -0.00002 -0.00018 2.10955 A5 2.08642 -0.00001 0.00015 0.00002 0.00019 2.08661 A6 2.08703 0.00001 -0.00003 0.00000 -0.00001 2.08702 A7 2.07821 0.00000 0.00024 0.00007 0.00034 2.07856 A8 2.04619 0.00004 0.00092 0.00037 0.00145 2.04763 A9 2.15873 -0.00004 -0.00115 -0.00045 -0.00179 2.15694 A10 2.08787 0.00001 -0.00020 -0.00007 -0.00024 2.08763 A11 2.15323 -0.00002 0.00131 0.00041 0.00156 2.15478 A12 2.04191 0.00001 -0.00110 -0.00035 -0.00130 2.04061 A13 2.10888 0.00000 -0.00001 0.00001 -0.00003 2.10885 A14 2.08767 0.00002 -0.00010 0.00000 -0.00008 2.08759 A15 2.08663 -0.00002 0.00011 -0.00001 0.00011 2.08674 A16 2.08880 -0.00001 0.00007 0.00002 0.00010 2.08890 A17 2.09622 0.00002 -0.00011 -0.00001 -0.00013 2.09609 A18 2.09817 -0.00001 0.00005 -0.00002 0.00003 2.09820 A19 1.91974 0.00011 0.00089 0.00059 0.00155 1.92130 A20 2.01171 -0.00004 -0.00284 -0.00103 -0.00409 2.00762 A21 1.91363 -0.00004 0.00023 0.00004 0.00033 1.91396 A22 1.88639 -0.00005 0.00120 0.00028 0.00156 1.88795 A23 1.85270 -0.00003 -0.00032 0.00001 -0.00033 1.85237 A24 1.87255 0.00004 0.00101 0.00017 0.00124 1.87379 A25 1.95686 0.00000 -0.00118 -0.00038 -0.00151 1.95535 A26 1.97928 0.00015 0.00178 0.00112 0.00272 1.98200 A27 1.93534 -0.00010 0.00018 -0.00029 -0.00009 1.93526 A28 1.78352 0.00000 -0.00104 -0.00007 -0.00106 1.78247 A29 1.90868 -0.00002 0.00148 0.00008 0.00154 1.91022 A30 1.89343 -0.00002 -0.00128 -0.00045 -0.00167 1.89176 A31 1.71967 0.00000 -0.00376 -0.00114 -0.00512 1.71455 A32 1.86553 0.00000 0.00219 0.00050 0.00268 1.86821 A33 1.90557 -0.00002 0.00026 0.00021 0.00052 1.90609 A34 2.04140 0.00005 0.00094 0.00043 0.00125 2.04265 D1 -0.00070 -0.00001 0.00061 0.00009 0.00070 0.00000 D2 -3.13802 -0.00001 0.00059 0.00000 0.00059 -3.13743 D3 3.13892 -0.00001 0.00052 0.00008 0.00060 3.13952 D4 0.00161 -0.00001 0.00049 0.00000 0.00049 0.00210 D5 -0.00451 0.00002 -0.00132 0.00012 -0.00120 -0.00571 D6 3.13664 0.00002 -0.00151 0.00002 -0.00149 3.13515 D7 3.13904 0.00002 -0.00122 0.00012 -0.00110 3.13795 D8 -0.00299 0.00002 -0.00141 0.00003 -0.00139 -0.00438 D9 0.00941 -0.00002 0.00146 -0.00022 0.00124 0.01064 D10 3.13996 -0.00005 0.00221 -0.00051 0.00170 -3.14153 D11 -3.13646 -0.00002 0.00148 -0.00014 0.00134 -3.13512 D12 -0.00591 -0.00004 0.00224 -0.00043 0.00180 -0.00411 D13 -0.01283 0.00004 -0.00280 0.00015 -0.00265 -0.01548 D14 -3.13377 0.00006 -0.00388 0.00052 -0.00335 -3.13712 D15 3.14056 0.00006 -0.00362 0.00046 -0.00316 3.13740 D16 0.01962 0.00008 -0.00470 0.00083 -0.00387 0.01575 D17 0.79346 -0.00004 -0.01997 -0.00832 -0.02826 0.76520 D18 2.93103 -0.00004 -0.01974 -0.00823 -0.02796 2.90307 D19 -1.23759 -0.00004 -0.02023 -0.00870 -0.02895 -1.26654 D20 -2.35973 -0.00006 -0.01917 -0.00863 -0.02776 -2.38750 D21 -0.22216 -0.00007 -0.01894 -0.00854 -0.02746 -0.24962 D22 1.89240 -0.00007 -0.01943 -0.00900 -0.02845 1.86395 D23 0.00782 -0.00002 0.00213 0.00005 0.00218 0.01000 D24 -3.13273 -0.00002 0.00215 0.00006 0.00221 -3.13052 D25 3.13005 -0.00005 0.00317 -0.00029 0.00287 3.13293 D26 -0.01049 -0.00004 0.00318 -0.00027 0.00290 -0.00759 D27 -2.37877 -0.00010 0.02279 0.00604 0.02884 -2.34993 D28 -0.36983 0.00000 0.02184 0.00642 0.02827 -0.34156 D29 1.76543 0.00001 0.02159 0.00643 0.02799 1.79342 D30 0.78297 -0.00008 0.02173 0.00639 0.02814 0.81111 D31 2.79191 0.00002 0.02078 0.00677 0.02757 2.81948 D32 -1.35601 0.00003 0.02053 0.00678 0.02729 -1.32873 D33 0.00095 0.00000 -0.00006 -0.00018 -0.00024 0.00071 D34 -3.14020 0.00000 0.00014 -0.00009 0.00005 -3.14015 D35 3.14150 -0.00001 -0.00007 -0.00020 -0.00027 3.14123 D36 0.00035 -0.00001 0.00013 -0.00010 0.00002 0.00037 D37 0.63538 -0.00002 0.02245 0.00811 0.03052 0.66590 D38 -1.33901 0.00000 0.02300 0.00818 0.03120 -1.30781 D39 2.79069 0.00006 0.02256 0.00838 0.03090 2.82158 D40 0.81629 0.00008 0.02312 0.00845 0.03157 0.84787 D41 -1.50132 0.00003 0.02327 0.00861 0.03189 -1.46943 D42 2.80748 0.00005 0.02383 0.00869 0.03257 2.84004 D43 0.97168 -0.00005 -0.01304 -0.00521 -0.01831 0.95337 D44 3.08145 0.00003 -0.01421 -0.00515 -0.01940 3.06205 D45 -1.18667 -0.00001 -0.01355 -0.00527 -0.01883 -1.20550 D46 -1.04752 0.00011 -0.00817 -0.00173 -0.00980 -1.05731 D47 0.89495 0.00010 -0.00731 -0.00161 -0.00890 0.88604 Item Value Threshold Converged? Maximum Force 0.000518 0.000450 NO RMS Force 0.000081 0.000300 YES Maximum Displacement 0.084688 0.001800 NO RMS Displacement 0.018787 0.001200 NO Predicted change in Energy=-4.122180D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.924335 -0.513315 1.222394 2 6 0 -3.554007 -0.555152 0.977565 3 6 0 -2.861730 0.593046 0.540648 4 6 0 -3.570564 1.792144 0.365619 5 6 0 -4.955699 1.822840 0.609742 6 6 0 -5.631142 0.681092 1.034512 7 1 0 -1.182539 -0.483137 -0.244738 8 1 0 -5.446750 -1.407907 1.557588 9 1 0 -3.010883 -1.487823 1.121772 10 6 0 -1.395350 0.459093 0.302462 11 6 0 -2.932526 3.072573 -0.101203 12 1 0 -5.507769 2.751140 0.463852 13 1 0 -6.703064 0.715713 1.219139 14 1 0 -3.256872 3.944844 0.504932 15 16 0 -0.635804 1.833964 -0.617713 16 8 0 -1.514553 3.099207 0.069348 17 1 0 -3.160368 3.261087 -1.172242 18 1 0 -0.865261 0.377982 1.273749 19 8 0 -1.028546 1.680410 -2.020594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392656 0.000000 3 C 2.437858 1.410143 0.000000 4 C 2.807472 2.425809 1.403893 0.000000 5 C 2.415356 2.784758 2.429377 1.406818 0.000000 6 C 1.400530 2.417857 2.814480 2.434715 1.392925 7 H 4.019257 2.668908 2.143522 3.354415 4.503821 8 H 1.088837 2.155479 3.423493 3.896304 3.402539 9 H 2.149672 1.088878 2.165634 3.412212 3.873626 10 C 3.774333 2.478762 1.491626 2.551974 3.824959 11 C 4.310198 3.835410 2.562233 1.504831 2.482036 12 H 3.401830 3.874616 3.415375 2.163813 1.089865 13 H 2.162035 3.404411 3.902723 3.420490 2.156474 14 H 4.813561 4.534494 3.375198 2.179892 2.720276 15 S 5.223716 4.094960 2.799361 3.095401 4.490908 16 O 5.099651 4.282356 2.884069 2.454256 3.709801 17 H 4.805411 4.397761 3.184591 2.165889 2.909851 18 H 4.156095 2.861436 2.137657 3.184841 4.388644 19 O 5.523275 4.512721 3.332099 3.488317 4.728793 6 7 8 9 10 6 C 0.000000 7 H 4.773047 0.000000 8 H 2.161372 4.720918 0.000000 9 H 3.402582 2.493910 2.475837 0.000000 10 C 4.304314 1.110187 4.634099 2.659267 0.000000 11 C 3.780418 3.965619 5.398853 4.722184 3.058780 12 H 2.150807 5.447042 4.300890 4.963477 4.710788 13 H 1.088256 5.835784 2.490510 4.300843 5.392400 14 H 4.070589 4.946906 5.878401 5.473105 3.956858 15 S 5.386312 2.409769 6.195713 4.438590 1.820413 16 O 4.870844 3.611382 6.163692 4.938365 2.653066 17 H 4.198912 4.334892 5.871884 5.276078 3.625081 18 H 4.781499 1.774259 4.925444 2.847459 1.109491 19 O 5.613929 2.803268 6.470055 4.882809 2.650047 11 12 13 14 15 11 C 0.000000 12 H 2.656028 0.000000 13 H 4.638432 2.478336 0.000000 14 H 1.110610 2.548167 4.776360 0.000000 15 S 2.660050 5.074154 6.437092 3.547695 0.000000 16 O 1.428441 4.027724 5.824406 1.985071 1.686741 17 H 1.111114 2.906397 4.974769 1.813766 2.952559 18 H 3.664000 5.276428 5.847819 4.362727 2.397950 19 O 3.040941 5.232817 6.605048 4.058495 1.464889 16 17 18 19 16 O 0.000000 17 H 2.067960 0.000000 18 H 3.045854 4.422972 0.000000 19 O 2.572363 2.786200 3.546220 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.984892 -0.854108 0.100633 2 6 0 1.741444 -1.444474 -0.111009 3 6 0 0.571819 -0.660440 -0.186981 4 6 0 0.675124 0.733783 -0.058973 5 6 0 1.934881 1.320249 0.160586 6 6 0 3.083194 0.535916 0.240832 7 1 0 -0.771056 -2.279487 0.225399 8 1 0 3.879758 -1.471653 0.159107 9 1 0 1.671187 -2.526065 -0.215320 10 6 0 -0.717526 -1.374727 -0.415739 11 6 0 -0.507529 1.662362 -0.118866 12 1 0 2.013657 2.401711 0.270318 13 1 0 4.052523 0.999921 0.412303 14 1 0 -0.311339 2.545921 -0.762518 15 16 0 -2.212568 -0.379381 -0.119024 16 8 0 -1.655500 1.085318 -0.743067 17 1 0 -0.795782 2.002709 0.898802 18 1 0 -0.763148 -1.736328 -1.463658 19 8 0 -2.366063 -0.257569 1.332699 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1966953 0.7256276 0.6048717 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7527124574 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\endo product min pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000111 -0.001208 -0.000461 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779477055502E-01 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000133871 0.000100167 0.000040216 2 6 0.000129430 0.000101856 -0.000136860 3 6 0.000084390 -0.000257778 -0.000154993 4 6 -0.000293504 0.000147398 0.000151991 5 6 0.000220033 0.000100454 0.000004812 6 6 -0.000018823 -0.000186104 0.000012097 7 1 0.000142088 -0.000040152 0.000076183 8 1 0.000008391 -0.000015747 -0.000042652 9 1 -0.000020569 -0.000006658 -0.000034462 10 6 -0.000552100 -0.000810879 0.000531314 11 6 0.000772977 -0.000231235 0.000452803 12 1 -0.000010935 -0.000005736 0.000045857 13 1 0.000013635 0.000026450 0.000030637 14 1 -0.000148854 0.000100455 -0.000100754 15 16 0.000421995 0.000661112 -0.000033502 16 8 -0.000394758 0.000227433 -0.000271578 17 1 -0.000085745 0.000020010 -0.000161852 18 1 -0.000069431 0.000076572 0.000043071 19 8 -0.000064348 -0.000007617 -0.000452325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000810879 RMS 0.000255777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000976725 RMS 0.000135684 Search for a local minimum. Step number 24 out of a maximum of 111 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 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -5.85D-06 DEPred=-4.12D-06 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 2.6124D+00 3.8906D-01 Trust test= 1.42D+00 RLast= 1.30D-01 DXMaxT set to 1.55D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00027 0.00377 0.01817 0.01872 0.01961 Eigenvalues --- 0.02024 0.02066 0.02128 0.02154 0.02211 Eigenvalues --- 0.02298 0.04631 0.06290 0.06905 0.08281 Eigenvalues --- 0.08693 0.11022 0.12330 0.12435 0.13115 Eigenvalues --- 0.14396 0.15913 0.16000 0.16007 0.16043 Eigenvalues --- 0.19622 0.20595 0.22001 0.22678 0.24001 Eigenvalues --- 0.24353 0.25082 0.33654 0.33685 0.33695 Eigenvalues --- 0.33821 0.36488 0.36795 0.37372 0.38226 Eigenvalues --- 0.38589 0.39762 0.40019 0.41236 0.42234 Eigenvalues --- 0.45140 0.48440 0.49011 0.54272 0.59495 Eigenvalues --- 0.94500 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-2.37305804D-06. DidBck=F Rises=F RFO-DIIS coefs: 4.43207 -8.90332 6.32231 -1.15768 0.30662 Iteration 1 RMS(Cart)= 0.02113277 RMS(Int)= 0.00026640 Iteration 2 RMS(Cart)= 0.00032239 RMS(Int)= 0.00007239 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63174 0.00008 0.00017 -0.00001 0.00013 2.63187 R2 2.64662 -0.00010 0.00000 -0.00008 -0.00011 2.64651 R3 2.05760 0.00000 -0.00001 -0.00002 -0.00002 2.05758 R4 2.66478 -0.00014 -0.00038 0.00004 -0.00032 2.66446 R5 2.05768 -0.00001 -0.00001 -0.00001 -0.00002 2.05766 R6 2.65297 0.00016 0.00007 0.00015 0.00027 2.65324 R7 2.81876 -0.00012 -0.00062 -0.00003 -0.00063 2.81813 R8 2.65850 -0.00014 -0.00015 0.00013 -0.00001 2.65849 R9 2.84372 0.00009 0.00012 0.00006 0.00019 2.84390 R10 2.63225 0.00009 0.00018 -0.00004 0.00012 2.63237 R11 2.05955 -0.00001 0.00000 -0.00001 -0.00001 2.05954 R12 2.05651 -0.00001 0.00000 -0.00001 -0.00001 2.05650 R13 2.09795 0.00002 -0.00048 -0.00019 -0.00067 2.09728 R14 3.44008 0.00098 -0.00121 0.00063 -0.00059 3.43949 R15 2.09663 0.00000 0.00024 -0.00009 0.00015 2.09679 R16 2.09875 0.00007 0.00017 0.00010 0.00027 2.09902 R17 2.69936 -0.00044 -0.00048 0.00011 -0.00038 2.69898 R18 2.09970 0.00018 0.00012 -0.00007 0.00004 2.09975 R19 3.18748 0.00004 0.00031 -0.00109 -0.00079 3.18669 R20 2.76824 0.00045 -0.00058 -0.00016 -0.00073 2.76751 A1 2.09280 0.00000 0.00001 -0.00001 -0.00001 2.09279 A2 2.09617 -0.00002 -0.00010 0.00004 -0.00005 2.09612 A3 2.09422 0.00002 0.00009 -0.00004 0.00006 2.09428 A4 2.10955 0.00001 -0.00019 0.00000 -0.00014 2.10940 A5 2.08661 -0.00002 0.00009 0.00002 0.00008 2.08669 A6 2.08702 0.00000 0.00010 -0.00001 0.00007 2.08708 A7 2.07856 0.00000 0.00029 0.00007 0.00033 2.07888 A8 2.04763 0.00003 0.00175 0.00042 0.00197 2.04961 A9 2.15694 -0.00002 -0.00206 -0.00049 -0.00231 2.15463 A10 2.08763 -0.00002 -0.00006 -0.00018 -0.00026 2.08736 A11 2.15478 0.00003 0.00045 0.00095 0.00161 2.15640 A12 2.04061 -0.00001 -0.00042 -0.00076 -0.00137 2.03924 A13 2.10885 0.00001 -0.00013 0.00007 -0.00001 2.10884 A14 2.08759 0.00002 0.00017 -0.00003 0.00012 2.08771 A15 2.08674 -0.00003 -0.00004 -0.00005 -0.00011 2.08663 A16 2.08890 0.00000 0.00007 0.00005 0.00011 2.08901 A17 2.09609 0.00002 0.00007 -0.00006 0.00002 2.09611 A18 2.09820 -0.00002 -0.00014 0.00001 -0.00013 2.09807 A19 1.92130 0.00016 0.00243 0.00079 0.00313 1.92443 A20 2.00762 -0.00013 -0.00335 -0.00157 -0.00464 2.00298 A21 1.91396 -0.00006 0.00002 0.00018 0.00013 1.91409 A22 1.88795 -0.00003 0.00097 0.00046 0.00135 1.88930 A23 1.85237 -0.00003 -0.00048 0.00013 -0.00032 1.85205 A24 1.87379 0.00009 0.00055 0.00012 0.00059 1.87438 A25 1.95535 0.00000 -0.00076 -0.00065 -0.00149 1.95386 A26 1.98200 0.00022 0.00280 0.00181 0.00485 1.98684 A27 1.93526 -0.00014 -0.00108 -0.00009 -0.00119 1.93407 A28 1.78247 0.00001 -0.00008 -0.00023 -0.00037 1.78210 A29 1.91022 -0.00005 0.00039 0.00019 0.00060 1.91082 A30 1.89176 -0.00003 -0.00123 -0.00108 -0.00240 1.88936 A31 1.71455 0.00001 -0.00400 -0.00065 -0.00436 1.71019 A32 1.86821 0.00001 0.00155 0.00057 0.00213 1.87034 A33 1.90609 0.00003 0.00018 0.00149 0.00160 1.90769 A34 2.04265 0.00001 0.00139 0.00237 0.00392 2.04657 D1 0.00000 -0.00001 0.00009 0.00022 0.00030 0.00030 D2 -3.13743 -0.00001 -0.00001 0.00004 0.00003 -3.13740 D3 3.13952 -0.00001 0.00004 0.00024 0.00027 3.13980 D4 0.00210 -0.00001 -0.00005 0.00006 0.00000 0.00210 D5 -0.00571 0.00003 0.00068 0.00003 0.00072 -0.00499 D6 3.13515 0.00003 0.00031 -0.00007 0.00025 3.13540 D7 3.13795 0.00003 0.00073 0.00001 0.00074 3.13869 D8 -0.00438 0.00003 0.00036 -0.00009 0.00027 -0.00410 D9 0.01064 -0.00003 -0.00101 -0.00020 -0.00121 0.00943 D10 -3.14153 -0.00006 -0.00225 -0.00004 -0.00230 3.13935 D11 -3.13512 -0.00003 -0.00091 -0.00003 -0.00094 -3.13606 D12 -0.00411 -0.00006 -0.00215 0.00013 -0.00203 -0.00614 D13 -0.01548 0.00005 0.00116 -0.00005 0.00111 -0.01437 D14 -3.13712 0.00008 0.00279 -0.00039 0.00241 -3.13472 D15 3.13740 0.00009 0.00246 -0.00023 0.00224 3.13964 D16 0.01575 0.00012 0.00409 -0.00057 0.00354 0.01929 D17 0.76520 -0.00005 -0.02535 -0.01010 -0.03547 0.72973 D18 2.90307 -0.00006 -0.02460 -0.01001 -0.03462 2.86845 D19 -1.26654 -0.00007 -0.02620 -0.01082 -0.03698 -1.30352 D20 -2.38750 -0.00009 -0.02664 -0.00993 -0.03659 -2.42409 D21 -0.24962 -0.00009 -0.02589 -0.00984 -0.03574 -0.28537 D22 1.86395 -0.00011 -0.02749 -0.01064 -0.03810 1.82585 D23 0.01000 -0.00003 -0.00041 0.00030 -0.00011 0.00988 D24 -3.13052 -0.00003 -0.00010 0.00011 0.00000 -3.13052 D25 3.13293 -0.00006 -0.00193 0.00064 -0.00129 3.13164 D26 -0.00759 -0.00006 -0.00163 0.00045 -0.00117 -0.00876 D27 -2.34993 -0.00017 0.01681 0.01125 0.02805 -2.32188 D28 -0.34156 -0.00001 0.01801 0.01170 0.02972 -0.31184 D29 1.79342 0.00001 0.01763 0.01152 0.02920 1.82261 D30 0.81111 -0.00014 0.01840 0.01091 0.02930 0.84041 D31 2.81948 0.00001 0.01960 0.01136 0.03097 2.85045 D32 -1.32873 0.00003 0.01922 0.01118 0.03045 -1.29828 D33 0.00071 -0.00001 -0.00053 -0.00029 -0.00081 -0.00010 D34 -3.14015 0.00000 -0.00016 -0.00019 -0.00034 -3.14050 D35 3.14123 -0.00001 -0.00083 -0.00010 -0.00093 3.14030 D36 0.00037 -0.00001 -0.00046 0.00000 -0.00046 -0.00009 D37 0.66590 -0.00002 0.02342 0.00876 0.03223 0.69813 D38 -1.30781 -0.00006 0.02438 0.00723 0.03160 -1.27621 D39 2.82158 0.00007 0.02499 0.00904 0.03410 2.85568 D40 0.84787 0.00003 0.02596 0.00752 0.03348 0.88135 D41 -1.46943 0.00007 0.02520 0.00948 0.03469 -1.43474 D42 2.84004 0.00003 0.02617 0.00795 0.03407 2.87411 D43 0.95337 -0.00008 -0.01574 -0.01066 -0.02631 0.92706 D44 3.06205 0.00004 -0.01528 -0.01066 -0.02588 3.03617 D45 -1.20550 -0.00003 -0.01536 -0.01098 -0.02632 -1.23182 D46 -1.05731 0.00016 -0.00386 0.00073 -0.00325 -1.06056 D47 0.88604 0.00018 -0.00383 0.00152 -0.00233 0.88372 Item Value Threshold Converged? Maximum Force 0.000977 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.080551 0.001800 NO RMS Displacement 0.021145 0.001200 NO Predicted change in Energy=-7.147643D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.924490 -0.515433 1.210894 2 6 0 -3.553001 -0.556515 0.972108 3 6 0 -2.858671 0.593520 0.543921 4 6 0 -3.566487 1.793535 0.369906 5 6 0 -4.952723 1.823330 0.607788 6 6 0 -5.630119 0.679940 1.025179 7 1 0 -1.165725 -0.491730 -0.203190 8 1 0 -5.448581 -1.411419 1.539648 9 1 0 -3.010691 -1.489921 1.114535 10 6 0 -1.390918 0.464104 0.313918 11 6 0 -2.928409 3.076283 -0.090775 12 1 0 -5.504248 2.752087 0.462789 13 1 0 -6.702819 0.714085 1.205293 14 1 0 -3.234433 3.940692 0.536055 15 16 0 -0.647106 1.820195 -0.645521 16 8 0 -1.506862 3.095474 0.045975 17 1 0 -3.178598 3.282242 -1.153608 18 1 0 -0.862710 0.418807 1.288646 19 8 0 -1.071172 1.648527 -2.036729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392727 0.000000 3 C 2.437670 1.409971 0.000000 4 C 2.807626 2.426018 1.404037 0.000000 5 C 2.415439 2.784890 2.429314 1.406815 0.000000 6 C 1.400471 2.417862 2.814249 2.434759 1.392989 7 H 4.016032 2.661693 2.145230 3.363708 4.512045 8 H 1.088826 2.155501 3.423286 3.896447 3.402622 9 H 2.149776 1.088867 2.165511 3.412398 3.873746 10 C 3.774942 2.479814 1.491291 2.550220 3.823652 11 C 4.310348 3.836281 2.563554 1.504929 2.481074 12 H 3.401833 3.874741 3.415416 2.163878 1.089860 13 H 2.161990 3.404431 3.902489 3.420477 2.156448 14 H 4.813392 4.529514 3.368207 2.179025 2.727799 15 S 5.215117 4.087750 2.794732 3.091050 4.484321 16 O 5.106453 4.287357 2.887059 2.458055 3.715905 17 H 4.802222 4.403964 3.195807 2.165133 2.894557 18 H 4.168562 2.879083 2.137522 3.169286 4.377723 19 O 5.484326 4.480489 3.311789 3.469800 4.700050 6 7 8 9 10 6 C 0.000000 7 H 4.776245 0.000000 8 H 2.161346 4.714464 0.000000 9 H 3.402599 2.477234 2.475922 0.000000 10 C 4.303870 1.109833 4.635151 2.661365 0.000000 11 C 3.779821 3.981257 5.398982 4.723320 3.057962 12 H 2.150795 5.457899 4.300873 4.963590 4.709194 13 H 1.088252 5.839283 2.490517 4.300894 5.391969 14 H 4.075666 4.946959 5.878328 5.465917 3.941390 15 S 5.377903 2.410316 6.186474 4.431840 1.820100 16 O 4.878001 3.611993 6.170923 4.942587 2.647517 17 H 4.186770 4.381531 5.868296 5.286417 3.645728 18 H 4.781819 1.773829 4.943981 2.878781 1.109573 19 O 5.576508 2.819841 6.427710 4.852016 2.651534 11 12 13 14 15 11 C 0.000000 12 H 2.654521 0.000000 13 H 4.637449 2.478172 0.000000 14 H 1.110752 2.563242 4.784200 0.000000 15 S 2.662676 5.068393 6.428114 3.547801 0.000000 16 O 1.428239 4.033701 5.832067 1.984710 1.686322 17 H 1.111138 2.881398 4.957820 1.814286 2.967184 18 H 3.637594 5.260239 5.848163 4.312208 2.398203 19 O 3.045415 5.207456 6.565008 4.068530 1.464501 16 17 18 19 16 O 0.000000 17 H 2.066054 0.000000 18 H 3.020548 4.418959 0.000000 19 O 2.573157 2.808945 3.551589 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.978847 -0.854926 0.107216 2 6 0 1.736717 -1.444004 -0.115916 3 6 0 0.568749 -0.658780 -0.201312 4 6 0 0.671724 0.735263 -0.069556 5 6 0 1.930064 1.320259 0.161716 6 6 0 3.077079 0.534779 0.250011 7 1 0 -0.769695 -2.294965 0.164038 8 1 0 3.872614 -1.473344 0.172649 9 1 0 1.666372 -2.525388 -0.222182 10 6 0 -0.720007 -1.368487 -0.444979 11 6 0 -0.508704 1.666423 -0.135459 12 1 0 2.008895 2.401408 0.274390 13 1 0 4.045294 0.997794 0.430205 14 1 0 -0.314975 2.536039 -0.798789 15 16 0 -2.210442 -0.381234 -0.103367 16 8 0 -1.668860 1.086289 -0.733245 17 1 0 -0.783556 2.027874 0.878660 18 1 0 -0.772955 -1.693285 -1.504627 19 8 0 -2.330107 -0.268732 1.351894 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1849977 0.7283920 0.6075597 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8564094308 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\endo product min pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001377 -0.001307 -0.000334 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779640226617E-01 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000121913 0.000090348 0.000045093 2 6 0.000135714 0.000107516 -0.000123687 3 6 -0.000053172 -0.000212257 -0.000185780 4 6 -0.000226489 0.000109350 0.000157426 5 6 0.000213407 0.000085020 0.000023653 6 6 -0.000013463 -0.000163433 0.000000241 7 1 0.000096547 -0.000042190 0.000069522 8 1 0.000005708 -0.000016872 -0.000043295 9 1 -0.000020204 -0.000008128 -0.000034753 10 6 -0.000359038 -0.000911222 0.000643526 11 6 0.000725438 -0.000246132 0.000390481 12 1 -0.000010287 -0.000006408 0.000041864 13 1 0.000009377 0.000024555 0.000031789 14 1 -0.000143216 0.000109783 -0.000116329 15 16 0.000397592 0.000608259 -0.000125784 16 8 -0.000407479 0.000410430 -0.000056353 17 1 -0.000090431 0.000029800 -0.000162487 18 1 -0.000091802 0.000077687 0.000051215 19 8 -0.000046288 -0.000046106 -0.000606341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000911222 RMS 0.000258511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001062974 RMS 0.000148767 Search for a local minimum. Step number 25 out of a maximum of 111 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 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -1.63D-05 DEPred=-7.15D-06 R= 2.28D+00 TightC=F SS= 1.41D+00 RLast= 1.49D-01 DXNew= 2.6124D+00 4.4582D-01 Trust test= 2.28D+00 RLast= 1.49D-01 DXMaxT set to 1.55D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00010 0.00388 0.00944 0.01837 0.01919 Eigenvalues --- 0.02024 0.02051 0.02128 0.02154 0.02199 Eigenvalues --- 0.02295 0.04621 0.06430 0.06598 0.07791 Eigenvalues --- 0.08700 0.11267 0.12379 0.12546 0.13514 Eigenvalues --- 0.13576 0.15933 0.16000 0.16007 0.16043 Eigenvalues --- 0.19289 0.20776 0.22001 0.22672 0.24186 Eigenvalues --- 0.24440 0.25461 0.33654 0.33685 0.33695 Eigenvalues --- 0.33823 0.36338 0.36822 0.37267 0.38165 Eigenvalues --- 0.38822 0.40023 0.40138 0.41247 0.42220 Eigenvalues --- 0.44694 0.48312 0.48446 0.53584 0.59079 Eigenvalues --- 0.66798 Eigenvalue 1 is 9.62D-05 Eigenvector: D22 D19 D41 D20 D42 1 0.25409 0.24742 -0.24603 0.24197 -0.24140 D21 D39 D17 D40 D18 1 0.23817 -0.23668 0.23530 -0.23205 0.23150 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-4.89347570D-06. DidBck=F Rises=F RFO-DIIS coefs: 5.94002 -5.11692 0.17690 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.12508889 RMS(Int)= 0.01478182 Iteration 2 RMS(Cart)= 0.01898800 RMS(Int)= 0.00242074 Iteration 3 RMS(Cart)= 0.00028426 RMS(Int)= 0.00240858 Iteration 4 RMS(Cart)= 0.00000039 RMS(Int)= 0.00240858 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63187 0.00007 0.00067 0.00021 0.00145 2.63332 R2 2.64651 -0.00010 -0.00059 -0.00009 0.00054 2.64705 R3 2.05758 0.00000 -0.00010 -0.00004 -0.00014 2.05745 R4 2.66446 -0.00014 -0.00160 -0.00071 -0.00296 2.66150 R5 2.05766 -0.00001 -0.00010 -0.00004 -0.00014 2.05752 R6 2.65324 0.00013 0.00136 -0.00012 -0.00089 2.65235 R7 2.81813 -0.00003 -0.00311 0.00033 -0.00391 2.81422 R8 2.65849 -0.00013 -0.00008 -0.00013 -0.00077 2.65773 R9 2.84390 0.00011 0.00088 0.00065 0.00169 2.84560 R10 2.63237 0.00008 0.00062 0.00011 0.00138 2.63375 R11 2.05954 -0.00001 -0.00005 -0.00004 -0.00009 2.05944 R12 2.05650 0.00000 -0.00004 0.00003 -0.00002 2.05648 R13 2.09728 0.00002 -0.00323 -0.00145 -0.00467 2.09261 R14 3.43949 0.00106 -0.00244 0.00034 -0.00276 3.43673 R15 2.09679 0.00000 0.00072 -0.00015 0.00057 2.09736 R16 2.09902 0.00006 0.00130 0.00023 0.00152 2.10054 R17 2.69898 -0.00040 -0.00197 -0.00076 -0.00172 2.69726 R18 2.09975 0.00018 0.00029 0.00025 0.00055 2.10029 R19 3.18669 0.00024 -0.00390 0.00480 0.00236 3.18905 R20 2.76751 0.00059 -0.00348 -0.00043 -0.00391 2.76359 A1 2.09279 -0.00001 -0.00003 -0.00012 0.00009 2.09288 A2 2.09612 -0.00001 -0.00028 0.00004 -0.00036 2.09576 A3 2.09428 0.00002 0.00031 0.00007 0.00026 2.09454 A4 2.10940 0.00001 -0.00068 -0.00045 -0.00279 2.10661 A5 2.08669 -0.00002 0.00036 0.00018 0.00137 2.08806 A6 2.08708 0.00000 0.00032 0.00027 0.00143 2.08851 A7 2.07888 0.00001 0.00155 0.00096 0.00405 2.08293 A8 2.04961 0.00000 0.00950 0.00330 0.01951 2.06912 A9 2.15463 -0.00001 -0.01111 -0.00430 -0.02369 2.13094 A10 2.08736 -0.00004 -0.00125 -0.00059 -0.00085 2.08651 A11 2.15640 0.00009 0.00769 0.00230 0.00292 2.15932 A12 2.03924 -0.00005 -0.00655 -0.00176 -0.00228 2.03696 A13 2.10884 0.00003 -0.00005 -0.00001 -0.00154 2.10731 A14 2.08771 0.00001 0.00059 0.00014 0.00147 2.08918 A15 2.08663 -0.00004 -0.00054 -0.00013 0.00007 2.08670 A16 2.08901 0.00000 0.00053 0.00022 0.00109 2.09009 A17 2.09611 0.00002 0.00011 -0.00007 -0.00012 2.09599 A18 2.09807 -0.00001 -0.00065 -0.00015 -0.00097 2.09710 A19 1.92443 0.00014 0.01519 0.00494 0.02328 1.94770 A20 2.00298 -0.00020 -0.02220 -0.01127 -0.04302 1.95996 A21 1.91409 -0.00005 0.00059 -0.00024 0.00241 1.91649 A22 1.88930 0.00001 0.00639 0.00385 0.01461 1.90391 A23 1.85205 -0.00002 -0.00152 0.00133 -0.00127 1.85078 A24 1.87438 0.00013 0.00272 0.00225 0.00624 1.88063 A25 1.95386 0.00001 -0.00712 -0.00092 -0.00615 1.94771 A26 1.98684 0.00021 0.02345 0.00466 0.02126 2.00810 A27 1.93407 -0.00013 -0.00587 -0.00172 -0.00637 1.92769 A28 1.78210 -0.00001 -0.00166 -0.00021 0.00031 1.78241 A29 1.91082 -0.00007 0.00269 0.00007 0.00227 1.91309 A30 1.88936 -0.00002 -0.01156 -0.00185 -0.01124 1.87813 A31 1.71019 0.00003 -0.02063 -0.01123 -0.04105 1.66914 A32 1.87034 0.00007 0.01004 0.00613 0.01587 1.88620 A33 1.90769 0.00008 0.00782 0.00362 0.01355 1.92124 A34 2.04657 -0.00007 0.01917 -0.00278 0.01158 2.05815 D1 0.00030 -0.00001 0.00136 0.00029 0.00175 0.00204 D2 -3.13740 -0.00001 0.00003 0.00004 -0.00009 -3.13750 D3 3.13980 -0.00001 0.00125 -0.00003 0.00137 3.14117 D4 0.00210 -0.00001 -0.00007 -0.00029 -0.00047 0.00163 D5 -0.00499 0.00002 0.00375 0.00078 0.00471 -0.00028 D6 3.13540 0.00003 0.00149 0.00032 0.00179 3.13719 D7 3.13869 0.00003 0.00386 0.00110 0.00509 -3.13941 D8 -0.00410 0.00003 0.00159 0.00065 0.00216 -0.00194 D9 0.00943 -0.00002 -0.00622 -0.00127 -0.00792 0.00151 D10 3.13935 -0.00006 -0.01168 -0.00485 -0.01688 3.12247 D11 -3.13606 -0.00003 -0.00489 -0.00101 -0.00608 3.14105 D12 -0.00614 -0.00006 -0.01036 -0.00459 -0.01504 -0.02117 D13 -0.01437 0.00004 0.00596 0.00118 0.00762 -0.00675 D14 -3.13472 0.00007 0.01248 0.00397 0.01754 -3.11718 D15 3.13964 0.00008 0.01164 0.00493 0.01659 -3.12696 D16 0.01929 0.00011 0.01816 0.00772 0.02651 0.04580 D17 0.72973 -0.00004 -0.17022 -0.05961 -0.22827 0.50146 D18 2.86845 -0.00006 -0.16610 -0.05891 -0.22288 2.64556 D19 -1.30352 -0.00007 -0.17756 -0.06397 -0.24206 -1.54559 D20 -2.42409 -0.00008 -0.17585 -0.06332 -0.23727 -2.66136 D21 -0.28537 -0.00010 -0.17172 -0.06261 -0.23189 -0.51725 D22 1.82585 -0.00011 -0.18319 -0.06768 -0.25107 1.57478 D23 0.00988 -0.00003 -0.00095 -0.00013 -0.00128 0.00860 D24 -3.13052 -0.00003 -0.00038 0.00051 0.00020 -3.13032 D25 3.13164 -0.00005 -0.00688 -0.00269 -0.01046 3.12118 D26 -0.00876 -0.00005 -0.00631 -0.00204 -0.00898 -0.01774 D27 -2.32188 -0.00017 0.13345 0.03730 0.17118 -2.15070 D28 -0.31184 -0.00003 0.14183 0.03945 0.18133 -0.13052 D29 1.82261 0.00000 0.13927 0.03910 0.17711 1.99972 D30 0.84041 -0.00015 0.13976 0.04001 0.18084 1.02125 D31 2.85045 -0.00001 0.14813 0.04215 0.19098 3.04143 D32 -1.29828 0.00002 0.14558 0.04180 0.18676 -1.11152 D33 -0.00010 0.00000 -0.00397 -0.00086 -0.00496 -0.00506 D34 -3.14050 -0.00001 -0.00170 -0.00041 -0.00203 3.14066 D35 3.14030 -0.00001 -0.00455 -0.00151 -0.00644 3.13386 D36 -0.00009 -0.00001 -0.00228 -0.00105 -0.00351 -0.00360 D37 0.69813 0.00003 0.15380 0.06344 0.21533 0.91346 D38 -1.27621 -0.00009 0.15060 0.06222 0.21273 -1.06349 D39 2.85568 0.00008 0.16300 0.06496 0.22637 3.08205 D40 0.88135 -0.00004 0.15980 0.06373 0.22376 1.10511 D41 -1.43474 0.00013 0.16573 0.06952 0.23542 -1.19931 D42 2.87411 0.00001 0.16253 0.06829 0.23282 3.10693 D43 0.92706 -0.00006 -0.12676 -0.02675 -0.15495 0.77211 D44 3.03617 0.00006 -0.12439 -0.02560 -0.15110 2.88507 D45 -1.23182 -0.00002 -0.12671 -0.02635 -0.15282 -1.38464 D46 -1.06056 0.00010 -0.01432 -0.02236 -0.03191 -1.09247 D47 0.88372 0.00021 -0.00992 -0.01944 -0.02860 0.85512 Item Value Threshold Converged? Maximum Force 0.001063 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.563703 0.001800 NO RMS Displacement 0.136922 0.001200 NO Predicted change in Energy=-2.218373D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.923966 -0.529463 1.134553 2 6 0 -3.545496 -0.567023 0.933975 3 6 0 -2.840901 0.594742 0.563230 4 6 0 -3.540668 1.800092 0.397535 5 6 0 -4.932754 1.826831 0.595957 6 6 0 -5.622062 0.673019 0.964773 7 1 0 -1.052773 -0.509119 0.071276 8 1 0 -5.458589 -1.433745 1.420622 9 1 0 -3.007931 -1.504966 1.063438 10 6 0 -1.365004 0.505791 0.385469 11 6 0 -2.892402 3.091665 -0.025664 12 1 0 -5.480089 2.759026 0.457668 13 1 0 -6.699187 0.704730 1.116659 14 1 0 -3.072825 3.901557 0.713988 15 16 0 -0.740445 1.718981 -0.816838 16 8 0 -1.467022 3.059007 -0.092743 17 1 0 -3.268799 3.406548 -1.022883 18 1 0 -0.857381 0.696825 1.353793 19 8 0 -1.369471 1.443303 -2.107974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393492 0.000000 3 C 2.435038 1.408406 0.000000 4 C 2.807763 2.427143 1.403565 0.000000 5 C 2.417082 2.787343 2.427955 1.406410 0.000000 6 C 1.400759 2.418838 2.811089 2.433978 1.393720 7 H 4.014611 2.638422 2.158223 3.410062 4.559189 8 H 1.088754 2.155912 3.420845 3.896515 3.404106 9 H 2.151244 1.088794 2.164921 3.413303 3.876126 10 C 3.781413 2.491252 1.489222 2.531575 3.810287 11 C 4.311139 3.838416 2.565944 1.505825 2.479769 12 H 3.403176 3.877129 3.414760 2.164376 1.089811 13 H 2.162167 3.405364 3.899328 3.419532 2.156509 14 H 4.820532 4.498891 3.318364 2.176046 2.788862 15 S 5.134712 4.019885 2.753255 3.053282 4.425276 16 O 5.131650 4.303754 2.896626 2.474924 3.742173 17 H 4.783961 4.437918 3.256547 2.161527 2.808004 18 H 4.253111 2.999920 2.137700 3.054776 4.296497 19 O 5.200021 4.246169 3.165516 3.334512 4.489467 6 7 8 9 10 6 C 0.000000 7 H 4.803560 0.000000 8 H 2.161707 4.699669 0.000000 9 H 3.403973 2.408057 2.477575 0.000000 10 C 4.299546 1.107361 4.646588 2.683653 0.000000 11 C 3.779135 4.044660 5.399667 4.725305 3.031290 12 H 2.151450 5.516448 4.301985 4.965899 4.692143 13 H 1.088244 5.869263 2.490895 4.302437 5.387739 14 H 4.121281 4.893644 5.886990 5.418192 3.815207 15 S 5.300788 2.418827 6.099737 4.367009 1.818639 16 O 4.906693 3.595835 6.197395 4.953888 2.599617 17 H 4.118349 4.630378 5.847592 5.342635 3.744633 18 H 4.780594 1.771251 5.070987 3.091448 1.109877 19 O 5.302795 2.943022 6.119582 4.629762 2.663870 11 12 13 14 15 11 C 0.000000 12 H 2.653372 0.000000 13 H 4.636160 2.478024 0.000000 14 H 1.111558 2.676937 4.851015 0.000000 15 S 2.672290 5.016999 6.346158 3.542183 0.000000 16 O 1.427331 4.061730 5.863517 1.984769 1.687571 17 H 1.111427 2.738817 4.862614 1.816634 3.046786 18 H 3.432123 5.140539 5.846622 3.948145 2.402107 19 O 3.061442 5.021039 6.272928 4.111921 1.462430 16 17 18 19 16 O 0.000000 17 H 2.057266 0.000000 18 H 2.836201 4.336603 0.000000 19 O 2.584796 2.939252 3.578169 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.930541 -0.859627 0.139724 2 6 0 1.698134 -1.439298 -0.155194 3 6 0 0.544221 -0.643836 -0.294233 4 6 0 0.644274 0.747018 -0.134512 5 6 0 1.891135 1.322355 0.169318 6 6 0 3.028550 0.528108 0.303161 7 1 0 -0.775730 -2.350939 -0.256060 8 1 0 3.816030 -1.484232 0.245375 9 1 0 1.626372 -2.518817 -0.277511 10 6 0 -0.743247 -1.310646 -0.634192 11 6 0 -0.528857 1.686105 -0.231401 12 1 0 1.969634 2.400922 0.304288 13 1 0 3.988764 0.983427 0.537572 14 1 0 -0.364545 2.467607 -1.004588 15 16 0 -2.181815 -0.400227 0.005423 16 8 0 -1.748990 1.086327 -0.665931 17 1 0 -0.722455 2.168263 0.751103 18 1 0 -0.850460 -1.381535 -1.736601 19 8 0 -2.071894 -0.344095 1.462635 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1120423 0.7510441 0.6301044 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8694953783 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\endo product min pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999894 -0.010476 -0.009751 -0.002832 Ang= -1.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778861810778E-01 A.U. after 17 cycles NFock= 16 Conv=0.84D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000073830 0.000438678 -0.000106966 2 6 -0.000049716 0.000005237 0.000030364 3 6 0.000176835 -0.001085496 0.000864033 4 6 -0.001016932 0.001234472 -0.000535682 5 6 -0.000086683 -0.000224452 0.000183905 6 6 0.000339868 -0.000247830 0.000003699 7 1 -0.000331830 -0.000018282 0.000111136 8 1 -0.000004291 0.000022330 -0.000053606 9 1 -0.000035887 0.000050571 -0.000074705 10 6 0.000313928 -0.002604651 0.000639344 11 6 -0.000298308 0.000063635 0.000885762 12 1 0.000024635 -0.000051466 0.000055568 13 1 0.000032604 -0.000007133 0.000039489 14 1 -0.000220132 -0.000001944 -0.000232331 15 16 0.001291767 0.000838883 0.000029395 16 8 -0.000153468 0.001489689 -0.000725699 17 1 0.000133568 0.000178209 -0.000063195 18 1 0.000002025 0.000088819 -0.000040556 19 8 -0.000044154 -0.000169268 -0.001009958 ------------------------------------------------------------------- Cartesian Forces: Max 0.002604651 RMS 0.000591684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002191721 RMS 0.000375663 Search for a local minimum. Step number 26 out of a maximum of 111 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 25 26 DE= 7.78D-05 DEPred=-2.22D-05 R=-3.51D+00 Trust test=-3.51D+00 RLast= 9.56D-01 DXMaxT set to 7.77D-01 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00047 0.00459 0.00960 0.01840 0.01920 Eigenvalues --- 0.02024 0.02050 0.02128 0.02154 0.02199 Eigenvalues --- 0.02295 0.04649 0.06411 0.06472 0.07809 Eigenvalues --- 0.08689 0.11152 0.12491 0.12677 0.13226 Eigenvalues --- 0.13571 0.15936 0.16000 0.16007 0.16044 Eigenvalues --- 0.19336 0.20659 0.22001 0.22668 0.23740 Eigenvalues --- 0.24482 0.25636 0.33654 0.33685 0.33696 Eigenvalues --- 0.33824 0.36320 0.36825 0.37258 0.38194 Eigenvalues --- 0.39086 0.39984 0.40088 0.41289 0.42196 Eigenvalues --- 0.44746 0.48435 0.48744 0.53598 0.58814 Eigenvalues --- 0.66688 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-3.19398300D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.19165 1.77809 -4.73626 5.44085 -1.67434 Iteration 1 RMS(Cart)= 0.13072310 RMS(Int)= 0.01689530 Iteration 2 RMS(Cart)= 0.01998337 RMS(Int)= 0.00073684 Iteration 3 RMS(Cart)= 0.00035356 RMS(Int)= 0.00066737 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00066737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63332 -0.00015 -0.00090 0.00008 -0.00098 2.63234 R2 2.64705 -0.00042 -0.00103 -0.00013 -0.00150 2.64555 R3 2.05745 -0.00003 0.00014 0.00001 0.00014 2.05759 R4 2.66150 -0.00020 0.00225 -0.00017 0.00226 2.66376 R5 2.05752 -0.00007 0.00015 -0.00003 0.00012 2.05764 R6 2.65235 0.00171 0.00126 0.00041 0.00222 2.65457 R7 2.81422 0.00059 0.00288 0.00014 0.00330 2.81752 R8 2.65773 -0.00006 -0.00008 -0.00009 -0.00002 2.65771 R9 2.84560 0.00047 -0.00181 0.00006 -0.00180 2.84380 R10 2.63375 -0.00016 -0.00076 0.00008 -0.00086 2.63289 R11 2.05944 -0.00006 0.00008 -0.00002 0.00006 2.05950 R12 2.05648 -0.00003 -0.00002 0.00001 -0.00001 2.05648 R13 2.09261 -0.00011 0.00436 -0.00013 0.00423 2.09684 R14 3.43673 0.00219 0.00920 -0.00042 0.00891 3.44564 R15 2.09736 -0.00002 -0.00100 0.00026 -0.00074 2.09663 R16 2.10054 -0.00012 -0.00135 -0.00015 -0.00150 2.09905 R17 2.69726 0.00058 -0.00004 0.00033 0.00010 2.69736 R18 2.10029 0.00006 0.00069 -0.00003 0.00067 2.10096 R19 3.18905 0.00129 -0.00262 -0.00001 -0.00300 3.18605 R20 2.76359 0.00094 0.00477 -0.00007 0.00470 2.76830 A1 2.09288 0.00021 -0.00004 0.00003 -0.00009 2.09280 A2 2.09576 -0.00009 0.00003 -0.00008 -0.00002 2.09574 A3 2.09454 -0.00012 0.00001 0.00005 0.00010 2.09464 A4 2.10661 -0.00001 0.00266 -0.00003 0.00308 2.10969 A5 2.08806 0.00001 -0.00156 -0.00004 -0.00182 2.08624 A6 2.08851 -0.00001 -0.00110 0.00007 -0.00126 2.08725 A7 2.08293 -0.00012 -0.00396 0.00006 -0.00433 2.07860 A8 2.06912 -0.00003 -0.01828 0.00007 -0.02007 2.04905 A9 2.13094 0.00016 0.02233 -0.00012 0.02449 2.15543 A10 2.08651 -0.00038 0.00110 -0.00014 0.00068 2.08719 A11 2.15932 0.00026 -0.00507 0.00006 -0.00305 2.15627 A12 2.03696 0.00012 0.00409 0.00007 0.00249 2.03945 A13 2.10731 0.00007 0.00135 0.00004 0.00180 2.10910 A14 2.08918 -0.00002 -0.00092 0.00005 -0.00107 2.08811 A15 2.08670 -0.00005 -0.00043 -0.00009 -0.00073 2.08597 A16 2.09009 0.00023 -0.00106 0.00004 -0.00112 2.08897 A17 2.09599 -0.00013 0.00043 0.00004 0.00052 2.09651 A18 2.09710 -0.00010 0.00063 -0.00008 0.00060 2.09770 A19 1.94770 0.00010 -0.02071 0.00021 -0.02135 1.92635 A20 1.95996 -0.00045 0.04221 -0.00007 0.04492 2.00488 A21 1.91649 -0.00008 -0.00269 -0.00049 -0.00387 1.91263 A22 1.90391 0.00048 -0.01495 0.00085 -0.01526 1.88865 A23 1.85078 0.00002 0.00175 -0.00020 0.00186 1.85263 A24 1.88063 -0.00005 -0.00792 -0.00032 -0.00873 1.87190 A25 1.94771 0.00009 0.00776 0.00026 0.00743 1.95514 A26 2.00810 0.00005 -0.02063 -0.00012 -0.01888 1.98922 A27 1.92769 0.00005 0.00459 0.00010 0.00441 1.93210 A28 1.78241 0.00012 0.00220 -0.00009 0.00145 1.78386 A29 1.91309 -0.00015 -0.00545 0.00012 -0.00520 1.90789 A30 1.87813 -0.00017 0.01159 -0.00029 0.01076 1.88889 A31 1.66914 0.00043 0.04384 0.00018 0.04659 1.71573 A32 1.88620 0.00010 -0.01838 0.00070 -0.01762 1.86858 A33 1.92124 -0.00016 -0.01085 -0.00050 -0.01204 1.90920 A34 2.05815 0.00003 -0.00931 -0.00023 -0.00819 2.04996 D1 0.00204 -0.00002 -0.00301 -0.00012 -0.00314 -0.00110 D2 -3.13750 0.00001 -0.00144 0.00019 -0.00120 -3.13869 D3 3.14117 -0.00001 -0.00246 -0.00019 -0.00268 3.13849 D4 0.00163 0.00001 -0.00089 0.00012 -0.00074 0.00090 D5 -0.00028 0.00006 -0.00019 0.00024 0.00001 -0.00027 D6 3.13719 0.00004 0.00260 0.00021 0.00282 3.14001 D7 -3.13941 0.00005 -0.00074 0.00032 -0.00045 -3.13986 D8 -0.00194 0.00003 0.00205 0.00029 0.00236 0.00042 D9 0.00151 -0.00006 0.00232 -0.00027 0.00215 0.00365 D10 3.12247 0.00001 0.00772 0.00002 0.00785 3.13033 D11 3.14105 -0.00009 0.00075 -0.00059 0.00020 3.14124 D12 -0.02117 -0.00001 0.00616 -0.00029 0.00591 -0.01527 D13 -0.00675 0.00010 0.00151 0.00054 0.00193 -0.00482 D14 -3.11718 0.00010 -0.00395 0.00064 -0.00354 -3.12072 D15 -3.12696 0.00003 -0.00375 0.00023 -0.00357 -3.13053 D16 0.04580 0.00002 -0.00921 0.00033 -0.00904 0.03676 D17 0.50146 -0.00010 0.23341 -0.00170 0.23126 0.73272 D18 2.64556 0.00028 0.22882 -0.00049 0.22793 2.87349 D19 -1.54559 -0.00013 0.24521 -0.00127 0.24409 -1.30150 D20 -2.66136 -0.00002 0.23873 -0.00140 0.23686 -2.42450 D21 -0.51725 0.00035 0.23414 -0.00018 0.23352 -0.28373 D22 1.57478 -0.00006 0.25054 -0.00096 0.24968 1.82446 D23 0.00860 -0.00006 -0.00470 -0.00042 -0.00506 0.00354 D24 -3.13032 -0.00006 -0.00594 -0.00023 -0.00617 -3.13649 D25 3.12118 -0.00005 0.00027 -0.00051 -0.00005 3.12113 D26 -0.01774 -0.00005 -0.00096 -0.00033 -0.00116 -0.01890 D27 -2.15070 -0.00021 -0.19305 -0.00042 -0.19363 -2.34432 D28 -0.13052 0.00005 -0.19851 -0.00043 -0.19909 -0.32961 D29 1.99972 -0.00011 -0.19475 -0.00082 -0.19526 1.80446 D30 1.02125 -0.00021 -0.19833 -0.00032 -0.19893 0.82232 D31 3.04143 0.00005 -0.20380 -0.00032 -0.20439 2.83703 D32 -1.11152 -0.00011 -0.20003 -0.00072 -0.20057 -1.31209 D33 -0.00506 -0.00002 0.00405 0.00003 0.00410 -0.00097 D34 3.14066 0.00000 0.00126 0.00006 0.00129 -3.14124 D35 3.13386 -0.00002 0.00529 -0.00016 0.00521 3.13907 D36 -0.00360 0.00000 0.00249 -0.00013 0.00240 -0.00120 D37 0.91346 -0.00045 -0.23141 0.00024 -0.23088 0.68259 D38 -1.06349 -0.00047 -0.23201 0.00054 -0.23160 -1.29508 D39 3.08205 -0.00028 -0.24004 0.00109 -0.23856 2.84349 D40 1.10511 -0.00030 -0.24064 0.00138 -0.23928 0.86583 D41 -1.19931 -0.00004 -0.24949 0.00111 -0.24849 -1.44781 D42 3.10693 -0.00006 -0.25009 0.00141 -0.24922 2.85771 D43 0.77211 -0.00030 0.15342 0.00025 0.15419 0.92630 D44 2.88507 -0.00009 0.15347 0.00045 0.15427 3.03933 D45 -1.38464 -0.00027 0.15294 0.00043 0.15332 -1.23132 D46 -1.09247 0.00030 0.04985 -0.00027 0.04831 -1.04417 D47 0.85512 0.00056 0.04569 0.00045 0.04590 0.90102 Item Value Threshold Converged? Maximum Force 0.002192 0.000450 NO RMS Force 0.000376 0.000300 NO Maximum Displacement 0.627947 0.001800 NO RMS Displacement 0.144206 0.001200 NO Predicted change in Energy=-1.507517D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.926576 -0.516148 1.208740 2 6 0 -3.555950 -0.558558 0.963856 3 6 0 -2.860700 0.592439 0.540997 4 6 0 -3.568210 1.794117 0.371610 5 6 0 -4.952124 1.826086 0.620053 6 6 0 -5.629766 0.682031 1.036135 7 1 0 -1.164140 -0.489324 -0.205661 8 1 0 -5.451150 -1.413794 1.532165 9 1 0 -3.015567 -1.494375 1.097433 10 6 0 -1.392534 0.463178 0.315675 11 6 0 -2.932524 3.074021 -0.099980 12 1 0 -5.502731 2.756763 0.484298 13 1 0 -6.700857 0.718722 1.225035 14 1 0 -3.246535 3.945514 0.512964 15 16 0 -0.639205 1.826479 -0.632229 16 8 0 -1.512345 3.102304 0.040406 17 1 0 -3.180394 3.266216 -1.166600 18 1 0 -0.869280 0.413323 1.292752 19 8 0 -1.037175 1.648808 -2.030815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392976 0.000000 3 C 2.437763 1.409601 0.000000 4 C 2.807716 2.426106 1.404740 0.000000 5 C 2.415215 2.784606 2.429442 1.406400 0.000000 6 C 1.399965 2.417643 2.814412 2.434818 1.393264 7 H 4.019599 2.663328 2.146165 3.365546 4.515722 8 H 1.088830 2.155501 3.423129 3.896543 3.402617 9 H 2.149714 1.088857 2.165271 3.412685 3.873449 10 C 3.774400 2.478800 1.490970 2.551097 3.823721 11 C 4.310255 3.836149 2.564032 1.504874 2.480841 12 H 3.401281 3.874440 3.415822 2.163736 1.089842 13 H 2.161769 3.404424 3.902648 3.420276 2.156462 14 H 4.817995 4.537148 3.375318 2.179900 2.722587 15 S 5.220979 4.091857 2.798992 3.096419 4.491044 16 O 5.110301 4.293133 2.892763 2.459193 3.714405 17 H 4.795589 4.394176 3.188601 2.164155 2.899160 18 H 4.163247 2.875921 2.136112 3.168489 4.372418 19 O 5.505378 4.492744 3.324962 3.492692 4.731316 6 7 8 9 10 6 C 0.000000 7 H 4.780789 0.000000 8 H 2.161119 4.717323 0.000000 9 H 3.402137 2.477088 2.475388 0.000000 10 C 4.303614 1.109602 4.634138 2.660338 0.000000 11 C 3.779879 3.979419 5.398875 4.723445 3.059549 12 H 2.150622 5.462279 4.300492 4.963274 4.709849 13 H 1.088240 5.844784 2.490728 4.300633 5.391710 14 H 4.074779 4.951826 5.883986 5.476070 3.950052 15 S 5.385063 2.412564 6.191832 4.434738 1.823353 16 O 4.878766 3.616848 6.175328 4.950398 2.656146 17 H 4.186822 4.369527 5.860219 5.274111 3.640138 18 H 4.774965 1.773967 4.938543 2.878196 1.109487 19 O 5.606490 2.814056 6.446513 4.855880 2.652925 11 12 13 14 15 11 C 0.000000 12 H 2.654806 0.000000 13 H 4.637179 2.477460 0.000000 14 H 1.110767 2.550367 4.780333 0.000000 15 S 2.664388 5.076016 6.435852 3.549640 0.000000 16 O 1.427381 4.029841 5.831421 1.985379 1.685983 17 H 1.111781 2.894521 4.960172 1.812941 2.969181 18 H 3.643624 5.254919 5.839962 4.328486 2.399062 19 O 3.058056 5.243524 6.598705 4.077615 1.464919 16 17 18 19 16 O 0.000000 17 H 2.065459 0.000000 18 H 3.035214 4.419125 0.000000 19 O 2.574567 2.820685 3.549748 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.981103 -0.858369 0.109417 2 6 0 1.736967 -1.445914 -0.108071 3 6 0 0.570797 -0.658978 -0.196131 4 6 0 0.676435 0.735707 -0.065790 5 6 0 1.936971 1.319008 0.155051 6 6 0 3.083072 0.531564 0.242045 7 1 0 -0.773431 -2.292832 0.163863 8 1 0 3.873129 -1.478948 0.178123 9 1 0 1.664349 -2.527777 -0.207613 10 6 0 -0.717549 -1.366925 -0.445061 11 6 0 -0.504140 1.667507 -0.117159 12 1 0 2.019266 2.400555 0.261071 13 1 0 4.053089 0.994093 0.413506 14 1 0 -0.311013 2.549132 -0.764648 15 16 0 -2.212770 -0.376886 -0.115277 16 8 0 -1.666077 1.098764 -0.720359 17 1 0 -0.776363 2.013603 0.903708 18 1 0 -0.764887 -1.691347 -1.504999 19 8 0 -2.354143 -0.283501 1.339811 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1888949 0.7262364 0.6049911 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6868667036 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\endo product min pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.008360 0.010472 0.003442 Ang= 1.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779721811788E-01 A.U. after 17 cycles NFock= 16 Conv=0.29D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019681 -0.000103640 0.000047393 2 6 0.000065725 0.000021037 -0.000036206 3 6 -0.000192130 0.000239654 -0.000303571 4 6 0.000255258 -0.000246056 0.000155988 5 6 0.000067743 0.000065663 -0.000034012 6 6 -0.000099154 0.000033200 -0.000001968 7 1 0.000039160 0.000027831 -0.000005516 8 1 -0.000000408 -0.000014099 0.000005812 9 1 0.000008869 -0.000018170 0.000015895 10 6 0.000049634 0.000250663 0.000172272 11 6 0.000166091 -0.000099303 -0.000109306 12 1 -0.000011997 0.000015502 -0.000006245 13 1 -0.000014807 0.000007367 0.000001212 14 1 0.000018542 0.000037046 0.000011641 15 16 -0.000197420 -0.000095244 -0.000211561 16 8 -0.000039622 -0.000100431 0.000279532 17 1 -0.000050124 -0.000037113 -0.000022508 18 1 -0.000029188 0.000009977 0.000053376 19 8 -0.000016489 0.000006116 -0.000012228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303571 RMS 0.000112264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000375623 RMS 0.000061103 Search for a local minimum. Step number 27 out of a maximum of 111 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 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 DE= -8.60D-05 DEPred=-1.51D-04 R= 5.70D-01 TightC=F SS= 1.41D+00 RLast= 1.00D+00 DXNew= 1.3062D+00 3.0044D+00 Trust test= 5.70D-01 RLast= 1.00D+00 DXMaxT set to 1.31D+00 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00041 0.00637 0.01078 0.01887 0.01941 Eigenvalues --- 0.02023 0.02051 0.02130 0.02160 0.02199 Eigenvalues --- 0.02294 0.04815 0.06086 0.06542 0.07310 Eigenvalues --- 0.08999 0.11619 0.12365 0.12564 0.13508 Eigenvalues --- 0.14294 0.15987 0.16000 0.16003 0.16057 Eigenvalues --- 0.18251 0.21308 0.22004 0.22623 0.24063 Eigenvalues --- 0.24450 0.25002 0.33656 0.33685 0.33698 Eigenvalues --- 0.33839 0.35649 0.36877 0.37170 0.38271 Eigenvalues --- 0.39114 0.39957 0.41040 0.41300 0.42575 Eigenvalues --- 0.44371 0.47223 0.48506 0.54240 0.59876 Eigenvalues --- 0.60540 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-1.19106637D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97667 0.21642 -0.90703 0.64632 0.06762 Iteration 1 RMS(Cart)= 0.01314931 RMS(Int)= 0.00052372 Iteration 2 RMS(Cart)= 0.00012533 RMS(Int)= 0.00051394 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00051394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63234 0.00007 0.00021 0.00006 0.00015 2.63250 R2 2.64555 0.00010 0.00021 0.00003 -0.00003 2.64552 R3 2.05759 0.00001 -0.00001 0.00001 0.00000 2.05759 R4 2.66376 0.00003 -0.00039 0.00001 -0.00025 2.66351 R5 2.05764 0.00002 -0.00001 0.00001 0.00000 2.05764 R6 2.65457 -0.00038 -0.00041 0.00001 0.00003 2.65460 R7 2.81752 -0.00006 -0.00038 0.00006 -0.00010 2.81742 R8 2.65771 0.00001 -0.00016 0.00001 -0.00003 2.65768 R9 2.84380 -0.00009 0.00022 -0.00004 0.00014 2.84394 R10 2.63289 0.00007 0.00021 0.00006 0.00013 2.63302 R11 2.05950 0.00002 -0.00001 0.00002 0.00000 2.05951 R12 2.05648 0.00002 0.00000 0.00002 0.00002 2.05649 R13 2.09684 -0.00001 -0.00050 -0.00010 -0.00060 2.09624 R14 3.44564 -0.00015 -0.00014 -0.00002 -0.00006 3.44558 R15 2.09663 0.00003 0.00000 0.00010 0.00010 2.09673 R16 2.09905 0.00003 0.00013 -0.00002 0.00011 2.09916 R17 2.69736 -0.00015 -0.00009 0.00011 -0.00014 2.69722 R18 2.10096 0.00003 0.00009 -0.00001 0.00008 2.10104 R19 3.18605 -0.00009 0.00109 0.00006 0.00088 3.18692 R20 2.76830 0.00002 -0.00029 -0.00001 -0.00030 2.76800 A1 2.09280 -0.00006 0.00003 -0.00002 -0.00005 2.09275 A2 2.09574 0.00003 -0.00004 0.00000 -0.00001 2.09573 A3 2.09464 0.00004 0.00001 0.00002 0.00006 2.09471 A4 2.10969 0.00001 -0.00050 0.00001 -0.00014 2.10955 A5 2.08624 -0.00001 0.00024 -0.00001 0.00006 2.08630 A6 2.08725 0.00000 0.00026 0.00000 0.00008 2.08733 A7 2.07860 0.00005 0.00063 0.00002 0.00032 2.07892 A8 2.04905 -0.00002 0.00273 0.00000 0.00130 2.05034 A9 2.15543 -0.00003 -0.00337 -0.00002 -0.00163 2.15380 A10 2.08719 0.00006 0.00002 -0.00002 -0.00021 2.08699 A11 2.15627 0.00000 -0.00062 -0.00003 0.00085 2.15712 A12 2.03945 -0.00006 0.00057 0.00005 -0.00067 2.03879 A13 2.10910 0.00001 -0.00033 0.00002 0.00001 2.10911 A14 2.08811 0.00000 0.00023 0.00000 0.00007 2.08818 A15 2.08597 0.00000 0.00010 -0.00002 -0.00008 2.08589 A16 2.08897 -0.00006 0.00015 -0.00001 0.00006 2.08904 A17 2.09651 0.00004 -0.00004 0.00002 0.00001 2.09653 A18 2.09770 0.00002 -0.00011 -0.00001 -0.00008 2.09762 A19 1.92635 -0.00002 0.00265 -0.00004 0.00196 1.92832 A20 2.00488 0.00002 -0.00577 0.00007 -0.00357 2.00131 A21 1.91263 0.00001 0.00044 -0.00007 -0.00015 1.91248 A22 1.88865 -0.00007 0.00211 0.00004 0.00126 1.88991 A23 1.85263 0.00001 -0.00004 0.00008 0.00029 1.85293 A24 1.87190 0.00006 0.00090 -0.00008 0.00045 1.87234 A25 1.95514 -0.00001 -0.00019 0.00005 -0.00058 1.95456 A26 1.98922 0.00004 0.00090 0.00001 0.00235 1.99157 A27 1.93210 -0.00004 -0.00048 -0.00006 -0.00075 1.93135 A28 1.78386 -0.00004 0.00037 0.00000 -0.00013 1.78372 A29 1.90789 0.00001 0.00003 0.00003 0.00015 1.90804 A30 1.88889 0.00004 -0.00059 -0.00002 -0.00104 1.88785 A31 1.71573 -0.00008 -0.00555 -0.00003 -0.00360 1.71212 A32 1.86858 0.00006 0.00177 0.00010 0.00191 1.87049 A33 1.90920 0.00007 0.00172 -0.00019 0.00101 1.91021 A34 2.04996 -0.00009 -0.00046 -0.00004 0.00056 2.05052 D1 -0.00110 0.00000 0.00015 0.00006 0.00019 -0.00091 D2 -3.13869 -0.00001 -0.00005 -0.00014 -0.00016 -3.13885 D3 3.13849 0.00000 0.00009 0.00012 0.00018 3.13867 D4 0.00090 -0.00001 -0.00011 -0.00008 -0.00016 0.00073 D5 -0.00027 -0.00001 0.00048 -0.00002 0.00042 0.00015 D6 3.14001 0.00000 0.00020 0.00003 0.00023 3.14024 D7 -3.13986 -0.00001 0.00054 -0.00009 0.00043 -3.13943 D8 0.00042 0.00000 0.00026 -0.00004 0.00024 0.00066 D9 0.00365 0.00001 -0.00080 0.00000 -0.00073 0.00293 D10 3.13033 -0.00002 -0.00191 -0.00017 -0.00199 3.12834 D11 3.14124 0.00002 -0.00060 0.00020 -0.00038 3.14087 D12 -0.01527 -0.00001 -0.00171 0.00003 -0.00164 -0.01691 D13 -0.00482 -0.00002 0.00081 -0.00008 0.00064 -0.00418 D14 -3.12072 -0.00001 0.00198 0.00005 0.00185 -3.11887 D15 -3.13053 0.00001 0.00190 0.00009 0.00196 -3.12857 D16 0.03676 0.00002 0.00307 0.00022 0.00317 0.03993 D17 0.73272 0.00002 -0.02224 0.00006 -0.02252 0.71020 D18 2.87349 -0.00007 -0.02174 0.00013 -0.02194 2.85155 D19 -1.30150 0.00002 -0.02407 0.00002 -0.02393 -1.32544 D20 -2.42450 -0.00001 -0.02334 -0.00011 -0.02382 -2.44833 D21 -0.28373 -0.00010 -0.02285 -0.00004 -0.02325 -0.30698 D22 1.82446 -0.00001 -0.02518 -0.00015 -0.02524 1.79922 D23 0.00354 0.00001 -0.00020 0.00012 -0.00003 0.00351 D24 -3.13649 0.00001 0.00003 0.00001 0.00004 -3.13645 D25 3.12113 0.00001 -0.00129 -0.00001 -0.00114 3.11999 D26 -0.01890 0.00000 -0.00107 -0.00011 -0.00107 -0.01997 D27 -2.34432 0.00001 0.01560 -0.00034 0.01514 -2.32919 D28 -0.32961 -0.00003 0.01652 -0.00030 0.01612 -0.31349 D29 1.80446 0.00002 0.01602 -0.00037 0.01589 1.82034 D30 0.82232 0.00001 0.01674 -0.00021 0.01631 0.83863 D31 2.83703 -0.00002 0.01767 -0.00017 0.01729 2.85432 D32 -1.31209 0.00003 0.01716 -0.00024 0.01706 -1.29503 D33 -0.00097 0.00000 -0.00046 -0.00007 -0.00050 -0.00147 D34 -3.14124 0.00000 -0.00018 -0.00012 -0.00031 -3.14155 D35 3.13907 0.00001 -0.00068 0.00004 -0.00058 3.13850 D36 -0.00120 0.00000 -0.00041 -0.00001 -0.00039 -0.00159 D37 0.68259 0.00014 0.02189 -0.00006 0.02209 0.70467 D38 -1.29508 0.00008 0.02181 0.00014 0.02187 -1.27321 D39 2.84349 0.00008 0.02284 -0.00003 0.02311 2.86660 D40 0.86583 0.00001 0.02275 0.00016 0.02289 0.88872 D41 -1.44781 0.00008 0.02433 0.00004 0.02429 -1.42352 D42 2.85771 0.00001 0.02424 0.00024 0.02407 2.88178 D43 0.92630 0.00008 -0.01349 0.00018 -0.01290 0.91340 D44 3.03933 0.00006 -0.01299 0.00025 -0.01247 3.02686 D45 -1.23132 0.00007 -0.01302 0.00027 -0.01277 -1.24409 D46 -1.04417 -0.00009 -0.00431 0.00003 -0.00525 -1.04942 D47 0.90102 -0.00004 -0.00433 0.00007 -0.00442 0.89660 Item Value Threshold Converged? Maximum Force 0.000376 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.054998 0.001800 NO RMS Displacement 0.013163 0.001200 NO Predicted change in Energy=-8.355462D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.926658 -0.517554 1.201378 2 6 0 -3.555310 -0.559597 0.960037 3 6 0 -2.858821 0.592522 0.542749 4 6 0 -3.565474 1.794862 0.374351 5 6 0 -4.950041 1.826397 0.619090 6 6 0 -5.629013 0.681338 1.030444 7 1 0 -1.153313 -0.494408 -0.178846 8 1 0 -5.452316 -1.416032 1.520706 9 1 0 -3.015451 -1.495889 1.092397 10 6 0 -1.389611 0.466256 0.322948 11 6 0 -2.929462 3.075987 -0.093701 12 1 0 -5.500228 2.757441 0.484142 13 1 0 -6.700570 0.717866 1.216771 14 1 0 -3.233019 3.943290 0.530460 15 16 0 -0.646835 1.817656 -0.649938 16 8 0 -1.507576 3.099532 0.028313 17 1 0 -3.189637 3.277954 -1.155620 18 1 0 -0.868148 0.439833 1.301957 19 8 0 -1.066279 1.630349 -2.040804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393057 0.000000 3 C 2.437624 1.409470 0.000000 4 C 2.807857 2.426234 1.404756 0.000000 5 C 2.415307 2.784687 2.429295 1.406384 0.000000 6 C 1.399951 2.417669 2.814197 2.434869 1.393332 7 H 4.017921 2.659116 2.147294 3.371247 4.520838 8 H 1.088829 2.155565 3.422996 3.896683 3.402724 9 H 2.149821 1.088857 2.165203 3.412793 3.873530 10 C 3.774947 2.479619 1.490916 2.549944 3.822870 11 C 4.310401 3.836603 2.564695 1.504947 2.480380 12 H 3.401324 3.874523 3.415749 2.163767 1.089845 13 H 2.161773 3.404480 3.902443 3.420296 2.156483 14 H 4.818472 4.534799 3.371620 2.179596 2.727133 15 S 5.215119 4.086879 2.795771 3.093241 4.486433 16 O 5.113660 4.295411 2.894064 2.461067 3.717587 17 H 4.793596 4.397331 3.194596 2.163707 2.890612 18 H 4.171116 2.887319 2.135998 3.157867 4.364712 19 O 5.479759 4.471710 3.311349 3.479370 4.711377 6 7 8 9 10 6 C 0.000000 7 H 4.782955 0.000000 8 H 2.161143 4.713734 0.000000 9 H 3.402185 2.467099 2.475507 0.000000 10 C 4.303410 1.109283 4.634997 2.661845 0.000000 11 C 3.779633 3.988694 5.399012 4.724010 3.058665 12 H 2.150636 5.468980 4.300539 4.963357 4.708788 13 H 1.088249 5.847172 2.490789 4.300730 5.391522 14 H 4.078125 4.951914 5.884572 5.472456 3.940936 15 S 5.379313 2.413315 6.185554 4.430085 1.823323 16 O 4.882435 3.617295 6.178877 4.952156 2.652333 17 H 4.179934 4.396751 5.857980 5.279536 3.651288 18 H 4.774712 1.773951 4.950422 2.898593 1.109541 19 O 5.581374 2.826492 6.418886 4.836277 2.654614 11 12 13 14 15 11 C 0.000000 12 H 2.654093 0.000000 13 H 4.636737 2.477385 0.000000 14 H 1.110827 2.559026 4.785216 0.000000 15 S 2.665179 5.071957 6.429763 3.549649 0.000000 16 O 1.427306 4.033122 5.835406 1.985254 1.686447 17 H 1.111825 2.880726 4.950651 1.813124 2.975571 18 H 3.625767 5.243691 5.839666 4.296747 2.399432 19 O 3.058191 5.225475 6.571884 4.081159 1.464761 16 17 18 19 16 O 0.000000 17 H 2.064670 0.000000 18 H 3.017455 4.414060 0.000000 19 O 2.575749 2.829629 3.553960 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.977182 -0.858481 0.113548 2 6 0 1.733937 -1.445493 -0.110884 3 6 0 0.568765 -0.657991 -0.204801 4 6 0 0.673852 0.736559 -0.072416 5 6 0 1.933394 1.319236 0.155526 6 6 0 3.078863 0.531325 0.247572 7 1 0 -0.772313 -2.302387 0.124356 8 1 0 3.868609 -1.479426 0.186580 9 1 0 1.661434 -2.527251 -0.211638 10 6 0 -0.719100 -1.363190 -0.463510 11 6 0 -0.505811 1.669437 -0.127181 12 1 0 2.015530 2.400634 0.263208 13 1 0 4.048130 0.993493 0.424227 14 1 0 -0.314486 2.543699 -0.785207 15 16 0 -2.211212 -0.378560 -0.104883 16 8 0 -1.673780 1.098431 -0.716249 17 1 0 -0.770843 2.026884 0.891713 18 1 0 -0.770861 -1.663243 -1.530454 19 8 0 -2.330256 -0.288913 1.352277 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1814068 0.7281291 0.6068806 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7636860271 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\endo product min pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000709 -0.000842 -0.000274 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779831744570E-01 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001053 -0.000090021 0.000032853 2 6 0.000039862 0.000016618 -0.000015156 3 6 -0.000148719 0.000194268 -0.000267610 4 6 0.000214350 -0.000222654 0.000116601 5 6 0.000036539 0.000047845 -0.000018031 6 6 -0.000074809 0.000043327 -0.000003143 7 1 0.000035435 0.000016421 -0.000012207 8 1 0.000001890 -0.000008253 0.000003188 9 1 0.000004824 -0.000015126 0.000008468 10 6 0.000048451 0.000280492 0.000158300 11 6 0.000136387 -0.000062383 -0.000078157 12 1 -0.000009618 0.000011889 -0.000006745 13 1 -0.000008777 0.000005511 -0.000002340 14 1 0.000015022 0.000029921 0.000011909 15 16 -0.000209763 -0.000081666 -0.000153094 16 8 -0.000008458 -0.000137812 0.000208656 17 1 -0.000038077 -0.000032745 -0.000018476 18 1 -0.000023697 0.000001837 0.000033459 19 8 -0.000011895 0.000002531 0.000001524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000280492 RMS 0.000097614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000320042 RMS 0.000053844 Search for a local minimum. Step number 28 out of a maximum of 111 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 12 13 14 15 16 17 18 19 20 21 22 23 24 25 27 28 DE= -1.10D-05 DEPred=-8.36D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 9.33D-02 DXNew= 2.1967D+00 2.7997D-01 Trust test= 1.32D+00 RLast= 9.33D-02 DXMaxT set to 1.31D+00 ITU= 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00007 0.00339 0.00870 0.01832 0.01916 Eigenvalues --- 0.02024 0.02049 0.02128 0.02153 0.02199 Eigenvalues --- 0.02295 0.04945 0.05584 0.06517 0.07546 Eigenvalues --- 0.08770 0.10979 0.12379 0.12472 0.12908 Eigenvalues --- 0.13509 0.15988 0.16000 0.16009 0.16061 Eigenvalues --- 0.19357 0.20548 0.22001 0.22675 0.24209 Eigenvalues --- 0.24663 0.27491 0.33649 0.33680 0.33691 Eigenvalues --- 0.33766 0.33947 0.36723 0.37148 0.37361 Eigenvalues --- 0.38299 0.39948 0.40210 0.41352 0.42237 Eigenvalues --- 0.44057 0.47441 0.48502 0.55178 0.57332 Eigenvalues --- 0.60735 Eigenvalue 1 is 6.98D-05 Eigenvector: D22 D19 D20 D41 D21 1 0.25693 0.24946 0.24357 -0.24155 0.24109 D17 D42 D18 D39 D40 1 0.23610 -0.23562 0.23361 -0.23268 -0.22675 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-1.70963879D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.75304 0.24203 0.20329 -0.79712 0.59876 Iteration 1 RMS(Cart)= 0.01179416 RMS(Int)= 0.00044432 Iteration 2 RMS(Cart)= 0.00010050 RMS(Int)= 0.00043699 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00043699 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63250 0.00004 0.00017 0.00003 0.00010 2.63259 R2 2.64552 0.00008 0.00019 0.00004 0.00000 2.64553 R3 2.05759 0.00001 -0.00001 0.00000 -0.00001 2.05758 R4 2.66351 0.00002 -0.00034 0.00001 -0.00021 2.66330 R5 2.05764 0.00002 -0.00002 0.00001 0.00000 2.05764 R6 2.65460 -0.00032 -0.00036 0.00000 0.00001 2.65461 R7 2.81742 -0.00006 -0.00039 0.00005 -0.00015 2.81727 R8 2.65768 0.00001 -0.00014 0.00004 0.00000 2.65768 R9 2.84394 -0.00007 0.00020 -0.00004 0.00013 2.84407 R10 2.63302 0.00004 0.00017 0.00002 0.00008 2.63309 R11 2.05951 0.00002 -0.00001 0.00001 0.00000 2.05951 R12 2.05649 0.00001 0.00000 0.00001 0.00001 2.05650 R13 2.09624 0.00000 -0.00040 -0.00009 -0.00049 2.09575 R14 3.44558 -0.00017 -0.00022 0.00004 -0.00010 3.44548 R15 2.09673 0.00002 0.00000 0.00006 0.00006 2.09679 R16 2.09916 0.00003 0.00012 -0.00002 0.00010 2.09926 R17 2.69722 -0.00013 -0.00008 0.00011 -0.00010 2.69712 R18 2.10104 0.00002 0.00006 -0.00001 0.00005 2.10109 R19 3.18692 -0.00012 0.00074 -0.00008 0.00043 3.18735 R20 2.76800 0.00000 -0.00029 0.00000 -0.00029 2.76771 A1 2.09275 -0.00005 0.00003 -0.00001 -0.00002 2.09273 A2 2.09573 0.00002 -0.00004 -0.00001 -0.00002 2.09571 A3 2.09471 0.00003 0.00000 0.00002 0.00004 2.09475 A4 2.10955 0.00001 -0.00045 0.00000 -0.00015 2.10941 A5 2.08630 -0.00001 0.00022 -0.00001 0.00007 2.08636 A6 2.08733 0.00000 0.00023 0.00000 0.00008 2.08741 A7 2.07892 0.00004 0.00055 0.00002 0.00029 2.07922 A8 2.05034 -0.00001 0.00247 -0.00001 0.00124 2.05158 A9 2.15380 -0.00003 -0.00303 -0.00001 -0.00155 2.15225 A10 2.08699 0.00005 0.00004 -0.00002 -0.00016 2.08682 A11 2.15712 -0.00001 -0.00058 0.00000 0.00071 2.15783 A12 2.03879 -0.00005 0.00052 0.00001 -0.00056 2.03822 A13 2.10911 0.00000 -0.00031 0.00001 -0.00003 2.10908 A14 2.08818 0.00000 0.00021 0.00000 0.00007 2.08825 A15 2.08589 0.00000 0.00010 -0.00001 -0.00004 2.08585 A16 2.08904 -0.00005 0.00014 -0.00001 0.00007 2.08911 A17 2.09653 0.00003 -0.00004 0.00001 0.00000 2.09653 A18 2.09762 0.00002 -0.00010 -0.00001 -0.00007 2.09755 A19 1.92832 -0.00002 0.00236 -0.00011 0.00171 1.93002 A20 2.00131 0.00002 -0.00510 -0.00001 -0.00331 1.99800 A21 1.91248 0.00001 0.00045 0.00003 0.00005 1.91253 A22 1.88991 -0.00007 0.00185 -0.00001 0.00109 1.89100 A23 1.85293 0.00001 -0.00014 0.00011 0.00018 1.85310 A24 1.87234 0.00005 0.00082 -0.00001 0.00049 1.87283 A25 1.95456 -0.00001 -0.00022 0.00007 -0.00053 1.95403 A26 1.99157 0.00003 0.00083 0.00002 0.00209 1.99366 A27 1.93135 -0.00003 -0.00039 -0.00006 -0.00063 1.93071 A28 1.78372 -0.00003 0.00031 0.00003 -0.00008 1.78364 A29 1.90804 0.00001 0.00008 0.00003 0.00020 1.90824 A30 1.88785 0.00003 -0.00059 -0.00009 -0.00104 1.88681 A31 1.71212 -0.00007 -0.00487 -0.00002 -0.00321 1.70892 A32 1.87049 0.00005 0.00149 0.00011 0.00162 1.87211 A33 1.91021 0.00007 0.00154 -0.00002 0.00108 1.91129 A34 2.05052 -0.00006 -0.00015 0.00006 0.00081 2.05132 D1 -0.00091 0.00000 0.00013 -0.00002 0.00010 -0.00080 D2 -3.13885 0.00000 0.00001 -0.00007 -0.00003 -3.13888 D3 3.13867 0.00000 0.00008 0.00004 0.00009 3.13876 D4 0.00073 0.00000 -0.00005 -0.00001 -0.00004 0.00069 D5 0.00015 -0.00001 0.00040 0.00000 0.00037 0.00053 D6 3.14024 0.00000 0.00014 -0.00001 0.00013 3.14037 D7 -3.13943 -0.00001 0.00046 -0.00006 0.00038 -3.13904 D8 0.00066 0.00000 0.00019 -0.00006 0.00014 0.00080 D9 0.00293 0.00001 -0.00068 0.00006 -0.00055 0.00238 D10 3.12834 -0.00001 -0.00152 -0.00010 -0.00155 3.12679 D11 3.14087 0.00001 -0.00055 0.00011 -0.00042 3.14045 D12 -0.01691 -0.00001 -0.00139 -0.00005 -0.00141 -0.01832 D13 -0.00418 -0.00001 0.00068 -0.00008 0.00052 -0.00366 D14 -3.11887 -0.00001 0.00160 -0.00008 0.00136 -3.11750 D15 -3.12857 0.00001 0.00148 0.00009 0.00155 -3.12702 D16 0.03993 0.00002 0.00240 0.00009 0.00239 0.04232 D17 0.71020 0.00002 -0.01962 0.00009 -0.01982 0.69039 D18 2.85155 -0.00007 -0.01918 -0.00001 -0.01947 2.83207 D19 -1.32544 0.00002 -0.02117 0.00000 -0.02106 -1.34650 D20 -2.44833 -0.00001 -0.02044 -0.00008 -0.02084 -2.46917 D21 -0.30698 -0.00010 -0.02000 -0.00018 -0.02050 -0.32748 D22 1.79922 -0.00001 -0.02199 -0.00017 -0.02209 1.77713 D23 0.00351 0.00001 -0.00015 0.00006 -0.00005 0.00345 D24 -3.13645 0.00001 0.00006 0.00004 0.00009 -3.13636 D25 3.11999 0.00000 -0.00102 0.00006 -0.00082 3.11917 D26 -0.01997 0.00001 -0.00081 0.00004 -0.00067 -0.02065 D27 -2.32919 0.00001 0.01438 0.00000 0.01428 -2.31490 D28 -0.31349 -0.00001 0.01517 0.00010 0.01520 -0.29829 D29 1.82034 0.00002 0.01469 -0.00004 0.01486 1.83520 D30 0.83863 0.00001 0.01528 0.00000 0.01510 0.85373 D31 2.85432 -0.00001 0.01607 0.00010 0.01601 2.87034 D32 -1.29503 0.00002 0.01559 -0.00004 0.01567 -1.27936 D33 -0.00147 0.00000 -0.00039 -0.00002 -0.00040 -0.00187 D34 -3.14155 0.00000 -0.00013 -0.00002 -0.00016 3.14148 D35 3.13850 0.00000 -0.00060 0.00000 -0.00054 3.13795 D36 -0.00159 0.00000 -0.00034 0.00001 -0.00030 -0.00189 D37 0.70467 0.00013 0.01910 0.00010 0.01943 0.72410 D38 -1.27321 0.00007 0.01902 0.00011 0.01906 -1.25415 D39 2.86660 0.00007 0.01995 -0.00005 0.02017 2.88677 D40 0.88872 0.00001 0.01987 -0.00004 0.01980 0.90852 D41 -1.42352 0.00006 0.02115 0.00007 0.02116 -1.40236 D42 2.88178 0.00000 0.02107 0.00008 0.02079 2.90257 D43 0.91340 0.00006 -0.01255 -0.00013 -0.01234 0.90106 D44 3.02686 0.00005 -0.01216 -0.00002 -0.01195 3.01492 D45 -1.24409 0.00006 -0.01215 0.00000 -0.01217 -1.25627 D46 -1.04942 -0.00008 -0.00333 0.00005 -0.00410 -1.05352 D47 0.89660 -0.00004 -0.00341 0.00015 -0.00340 0.89320 Item Value Threshold Converged? Maximum Force 0.000320 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.048802 0.001800 NO RMS Displacement 0.011805 0.001200 NO Predicted change in Energy=-8.715697D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.926661 -0.518775 1.194872 2 6 0 -3.554670 -0.560457 0.956846 3 6 0 -2.857145 0.592643 0.544406 4 6 0 -3.563086 1.795507 0.376737 5 6 0 -4.948258 1.826640 0.618075 6 6 0 -5.628346 0.680696 1.025240 7 1 0 -1.143804 -0.498331 -0.155057 8 1 0 -5.453259 -1.417977 1.510571 9 1 0 -3.015247 -1.497143 1.088168 10 6 0 -1.387071 0.469174 0.329388 11 6 0 -2.926701 3.077748 -0.087965 12 1 0 -5.498115 2.757959 0.483668 13 1 0 -6.700342 0.717000 1.209091 14 1 0 -3.220440 3.941019 0.546496 15 16 0 -0.653922 1.809589 -0.665645 16 8 0 -1.503443 3.096887 0.017030 17 1 0 -3.198046 3.288840 -1.145330 18 1 0 -0.867102 0.463432 1.309566 19 8 0 -1.092104 1.613350 -2.049324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393108 0.000000 3 C 2.437468 1.409357 0.000000 4 C 2.807950 2.426349 1.404760 0.000000 5 C 2.415395 2.784796 2.429183 1.406383 0.000000 6 C 1.399953 2.417700 2.813985 2.434884 1.393374 7 H 4.016557 2.655648 2.148258 3.376008 4.525163 8 H 1.088823 2.155595 3.422846 3.896770 3.402810 9 H 2.149905 1.088854 2.165151 3.412889 3.873636 10 C 3.775420 2.480389 1.490836 2.548812 3.822055 11 C 4.310508 3.836993 2.565244 1.505016 2.480011 12 H 3.401376 3.874631 3.415700 2.163812 1.089846 13 H 2.161778 3.404522 3.902234 3.420287 2.156478 14 H 4.818853 4.532482 3.368029 2.179322 2.731497 15 S 5.209519 4.082148 2.792735 3.090306 4.482136 16 O 5.116517 4.297320 2.895147 2.462744 3.720421 17 H 4.791928 4.400387 3.200140 2.163327 2.882857 18 H 4.178265 2.897548 2.135986 3.148479 4.358019 19 O 5.456609 4.452721 3.299189 3.467666 4.693659 6 7 8 9 10 6 C 0.000000 7 H 4.784802 0.000000 8 H 2.161164 4.710782 0.000000 9 H 3.402239 2.458767 2.475600 0.000000 10 C 4.303180 1.109023 4.635775 2.663288 0.000000 11 C 3.779413 3.996445 5.399106 4.724485 3.057663 12 H 2.150647 5.474616 4.300579 4.963462 4.707762 13 H 1.088252 5.849192 2.490829 4.300811 5.391302 14 H 4.081288 4.951003 5.885046 5.468924 3.932187 15 S 5.373861 2.413956 6.179541 4.425629 1.823270 16 O 4.885621 3.617257 6.181886 4.953585 2.648771 17 H 4.173744 4.420771 5.856100 5.284653 3.661276 18 H 4.774672 1.773887 4.961143 2.916745 1.109572 19 O 5.558802 2.837273 6.393862 4.818455 2.656015 11 12 13 14 15 11 C 0.000000 12 H 2.653525 0.000000 13 H 4.636361 2.477317 0.000000 14 H 1.110883 2.567369 4.789890 0.000000 15 S 2.665983 5.068188 6.423984 3.549548 0.000000 16 O 1.427255 4.036091 5.838890 1.985189 1.686673 17 H 1.111849 2.868062 4.942037 1.813315 2.981752 18 H 3.609666 5.233855 5.839612 4.267797 2.399800 19 O 3.058944 5.209521 6.547751 4.084867 1.464609 16 17 18 19 16 O 0.000000 17 H 2.063882 0.000000 18 H 3.001777 4.409392 0.000000 19 O 2.576800 2.838919 3.557398 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.973513 -0.858696 0.117058 2 6 0 1.731097 -1.445119 -0.113720 3 6 0 0.566888 -0.657012 -0.212680 4 6 0 0.671562 0.737378 -0.078259 5 6 0 1.930220 1.319410 0.156120 6 6 0 3.075019 0.530980 0.252581 7 1 0 -0.771549 -2.310059 0.089037 8 1 0 3.864346 -1.480027 0.193879 9 1 0 1.658623 -2.526767 -0.215650 10 6 0 -0.720607 -1.359506 -0.479986 11 6 0 -0.507235 1.671269 -0.136215 12 1 0 2.012254 2.400644 0.265507 13 1 0 4.043609 0.992706 0.434060 14 1 0 -0.317653 2.538534 -0.804025 15 16 0 -2.209607 -0.380009 -0.095570 16 8 0 -1.680720 1.098200 -0.712046 17 1 0 -0.765655 2.039256 0.880649 18 1 0 -0.776542 -1.637967 -1.552590 19 8 0 -2.308837 -0.294248 1.363155 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1747388 0.7298629 0.6086087 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8348324277 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\endo product min pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000695 -0.000765 -0.000239 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779916998501E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006587 -0.000074435 0.000025997 2 6 0.000024393 0.000010295 -0.000012063 3 6 -0.000116876 0.000157400 -0.000220604 4 6 0.000174374 -0.000185247 0.000091647 5 6 0.000022937 0.000035313 -0.000014537 6 6 -0.000057907 0.000041054 -0.000004554 7 1 0.000030442 0.000006741 -0.000013335 8 1 0.000001135 -0.000005449 0.000002606 9 1 0.000003855 -0.000011705 0.000006428 10 6 0.000049909 0.000265067 0.000130167 11 6 0.000107614 -0.000042784 -0.000055430 12 1 -0.000006012 0.000009582 -0.000004968 13 1 -0.000006263 0.000003580 -0.000001617 14 1 0.000012768 0.000021360 0.000009463 15 16 -0.000177537 -0.000084965 -0.000115540 16 8 -0.000005181 -0.000119424 0.000168747 17 1 -0.000032200 -0.000024692 -0.000017601 18 1 -0.000021148 -0.000000049 0.000020350 19 8 -0.000010887 -0.000001644 0.000004844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265067 RMS 0.000081721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000261726 RMS 0.000044968 Search for a local minimum. Step number 29 out of a maximum of 111 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 13 14 15 16 17 18 19 20 21 22 23 24 25 27 28 29 DE= -8.53D-06 DEPred=-8.72D-06 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 8.30D-02 DXNew= 2.1967D+00 2.4909D-01 Trust test= 9.78D-01 RLast= 8.30D-02 DXMaxT set to 1.31D+00 ITU= 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00013 0.00396 0.00821 0.01843 0.01916 Eigenvalues --- 0.02024 0.02049 0.02128 0.02154 0.02199 Eigenvalues --- 0.02295 0.05077 0.05670 0.06600 0.07490 Eigenvalues --- 0.08769 0.10661 0.12383 0.12443 0.13024 Eigenvalues --- 0.13774 0.15982 0.16000 0.16009 0.16059 Eigenvalues --- 0.19328 0.20441 0.22001 0.22667 0.24239 Eigenvalues --- 0.24637 0.27507 0.33654 0.33684 0.33697 Eigenvalues --- 0.33818 0.34266 0.36744 0.37144 0.37395 Eigenvalues --- 0.38324 0.39954 0.40325 0.41349 0.42195 Eigenvalues --- 0.43725 0.47468 0.48506 0.54641 0.55592 Eigenvalues --- 0.61360 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-1.14918104D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.98698 -2.41215 0.41408 0.12788 -0.11679 Iteration 1 RMS(Cart)= 0.03573220 RMS(Int)= 0.00073446 Iteration 2 RMS(Cart)= 0.00091966 RMS(Int)= 0.00004493 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00004493 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63259 0.00003 0.00031 -0.00003 0.00027 2.63286 R2 2.64553 0.00007 0.00010 0.00004 0.00011 2.64564 R3 2.05758 0.00000 -0.00004 0.00000 -0.00004 2.05754 R4 2.66330 0.00002 -0.00069 0.00004 -0.00064 2.66266 R5 2.05764 0.00001 -0.00003 0.00000 -0.00003 2.05761 R6 2.65461 -0.00026 -0.00013 -0.00001 -0.00010 2.65451 R7 2.81727 -0.00005 -0.00075 0.00016 -0.00059 2.81669 R8 2.65768 0.00001 -0.00008 0.00006 -0.00001 2.65767 R9 2.84407 -0.00006 0.00042 0.00000 0.00042 2.84449 R10 2.63309 0.00003 0.00027 -0.00004 0.00022 2.63331 R11 2.05951 0.00001 -0.00001 0.00000 -0.00001 2.05950 R12 2.05650 0.00001 0.00000 0.00001 0.00001 2.05651 R13 2.09575 0.00001 -0.00131 -0.00001 -0.00132 2.09443 R14 3.44548 -0.00017 -0.00060 0.00010 -0.00050 3.44499 R15 2.09679 0.00001 0.00015 -0.00007 0.00008 2.09687 R16 2.09926 0.00002 0.00035 -0.00003 0.00032 2.09959 R17 2.69712 -0.00011 -0.00033 0.00009 -0.00025 2.69687 R18 2.10109 0.00002 0.00011 0.00002 0.00013 2.10122 R19 3.18735 -0.00010 0.00079 0.00026 0.00104 3.18839 R20 2.76771 0.00000 -0.00095 0.00006 -0.00089 2.76682 A1 2.09273 -0.00004 -0.00001 -0.00001 -0.00003 2.09270 A2 2.09571 0.00002 -0.00007 0.00004 -0.00003 2.09568 A3 2.09475 0.00002 0.00008 -0.00003 0.00006 2.09481 A4 2.10941 0.00000 -0.00060 0.00000 -0.00057 2.10883 A5 2.08636 -0.00001 0.00029 0.00002 0.00029 2.08665 A6 2.08741 0.00000 0.00031 -0.00001 0.00028 2.08770 A7 2.07922 0.00003 0.00097 0.00003 0.00097 2.08018 A8 2.05158 -0.00001 0.00442 -0.00004 0.00427 2.05585 A9 2.15225 -0.00002 -0.00543 0.00001 -0.00528 2.14697 A10 2.08682 0.00005 -0.00034 -0.00005 -0.00041 2.08642 A11 2.15783 -0.00001 0.00142 0.00015 0.00170 2.15952 A12 2.03822 -0.00004 -0.00113 -0.00010 -0.00134 2.03689 A13 2.10908 0.00000 -0.00026 0.00002 -0.00021 2.10887 A14 2.08825 0.00000 0.00030 -0.00005 0.00024 2.08850 A15 2.08585 0.00000 -0.00004 0.00002 -0.00003 2.08582 A16 2.08911 -0.00004 0.00025 0.00001 0.00026 2.08937 A17 2.09653 0.00002 -0.00002 -0.00004 -0.00006 2.09647 A18 2.09755 0.00001 -0.00023 0.00003 -0.00020 2.09735 A19 1.93002 -0.00002 0.00551 -0.00023 0.00523 1.93525 A20 1.99800 0.00002 -0.01057 -0.00027 -0.01067 1.98733 A21 1.91253 0.00001 0.00048 0.00011 0.00054 1.91307 A22 1.89100 -0.00006 0.00351 0.00009 0.00354 1.89454 A23 1.85310 0.00000 0.00006 0.00018 0.00027 1.85337 A24 1.87283 0.00004 0.00161 0.00016 0.00173 1.87456 A25 1.95403 0.00000 -0.00161 0.00001 -0.00165 1.95238 A26 1.99366 0.00002 0.00584 0.00004 0.00603 1.99969 A27 1.93071 -0.00002 -0.00173 0.00003 -0.00172 1.92900 A28 1.78364 -0.00002 -0.00008 0.00005 -0.00007 1.78358 A29 1.90824 0.00001 0.00065 -0.00007 0.00059 1.90883 A30 1.88681 0.00002 -0.00307 -0.00008 -0.00320 1.88360 A31 1.70892 -0.00006 -0.01015 -0.00004 -0.01001 1.69891 A32 1.87211 0.00003 0.00447 0.00016 0.00464 1.87676 A33 1.91129 0.00006 0.00344 0.00031 0.00370 1.91499 A34 2.05132 -0.00005 0.00281 0.00002 0.00291 2.05424 D1 -0.00080 0.00000 0.00036 0.00007 0.00043 -0.00037 D2 -3.13888 0.00000 0.00001 -0.00003 -0.00003 -3.13890 D3 3.13876 0.00000 0.00029 0.00009 0.00038 3.13915 D4 0.00069 0.00000 -0.00006 0.00000 -0.00007 0.00062 D5 0.00053 -0.00001 0.00111 -0.00007 0.00103 0.00156 D6 3.14037 0.00000 0.00034 -0.00001 0.00033 3.14070 D7 -3.13904 -0.00001 0.00118 -0.00010 0.00108 -3.13797 D8 0.00080 0.00000 0.00041 -0.00004 0.00037 0.00117 D9 0.00238 0.00001 -0.00173 0.00002 -0.00171 0.00067 D10 3.12679 -0.00001 -0.00428 0.00005 -0.00425 3.12254 D11 3.14045 0.00001 -0.00138 0.00012 -0.00125 3.13920 D12 -0.01832 -0.00001 -0.00393 0.00015 -0.00379 -0.02212 D13 -0.00366 -0.00001 0.00163 -0.00011 0.00152 -0.00214 D14 -3.11750 -0.00001 0.00401 -0.00037 0.00364 -3.11386 D15 -3.12702 0.00001 0.00422 -0.00014 0.00410 -3.12292 D16 0.04232 0.00001 0.00661 -0.00040 0.00622 0.04854 D17 0.69039 0.00002 -0.05903 -0.00025 -0.05930 0.63108 D18 2.83207 -0.00006 -0.05792 -0.00051 -0.05844 2.77363 D19 -1.34650 0.00001 -0.06265 -0.00041 -0.06304 -1.40954 D20 -2.46917 -0.00001 -0.06162 -0.00023 -0.06188 -2.53104 D21 -0.32748 -0.00009 -0.06051 -0.00048 -0.06102 -0.38850 D22 1.77713 -0.00001 -0.06524 -0.00038 -0.06562 1.71152 D23 0.00345 0.00000 -0.00019 0.00011 -0.00008 0.00337 D24 -3.13636 0.00001 0.00026 0.00000 0.00026 -3.13610 D25 3.11917 0.00000 -0.00237 0.00036 -0.00201 3.11716 D26 -0.02065 0.00000 -0.00192 0.00025 -0.00166 -0.02231 D27 -2.31490 0.00001 0.04409 0.00091 0.04499 -2.26991 D28 -0.29829 0.00000 0.04673 0.00101 0.04776 -0.25053 D29 1.83520 0.00002 0.04561 0.00096 0.04661 1.88181 D30 0.85373 0.00001 0.04640 0.00065 0.04704 0.90077 D31 2.87034 0.00000 0.04904 0.00075 0.04981 2.92015 D32 -1.27936 0.00002 0.04793 0.00070 0.04866 -1.23070 D33 -0.00187 0.00000 -0.00120 -0.00001 -0.00121 -0.00307 D34 3.14148 0.00000 -0.00043 -0.00008 -0.00050 3.14098 D35 3.13795 0.00000 -0.00165 0.00009 -0.00155 3.13640 D36 -0.00189 0.00000 -0.00088 0.00003 -0.00085 -0.00274 D37 0.72410 0.00011 0.05692 0.00066 0.05760 0.78169 D38 -1.25415 0.00006 0.05599 0.00029 0.05627 -1.19788 D39 2.88677 0.00005 0.05933 0.00024 0.05960 2.94637 D40 0.90852 0.00000 0.05840 -0.00013 0.05828 0.96679 D41 -1.40236 0.00005 0.06196 0.00058 0.06254 -1.33983 D42 2.90257 0.00000 0.06104 0.00021 0.06121 2.96378 D43 0.90106 0.00004 -0.03884 -0.00071 -0.03952 0.86154 D44 3.01492 0.00004 -0.03779 -0.00064 -0.03839 2.97653 D45 -1.25627 0.00005 -0.03831 -0.00073 -0.03902 -1.29529 D46 -1.05352 -0.00007 -0.01019 -0.00016 -0.01045 -1.06397 D47 0.89320 -0.00004 -0.00873 0.00009 -0.00866 0.88454 Item Value Threshold Converged? Maximum Force 0.000262 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.147159 0.001800 NO RMS Displacement 0.035805 0.001200 NO Predicted change in Energy=-1.881487D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.926461 -0.522402 1.175303 2 6 0 -3.552565 -0.562983 0.947467 3 6 0 -2.852182 0.593075 0.549556 4 6 0 -3.556072 1.797336 0.383767 5 6 0 -4.943064 1.827276 0.614531 6 6 0 -5.626315 0.678701 1.009186 7 1 0 -1.115276 -0.507016 -0.083435 8 1 0 -5.455812 -1.423678 1.480235 9 1 0 -3.014292 -1.500714 1.075906 10 6 0 -1.379703 0.478830 0.348503 11 6 0 -2.917993 3.082748 -0.070450 12 1 0 -5.491959 2.759351 0.481493 13 1 0 -6.699627 0.714197 1.185389 14 1 0 -3.180394 3.932732 0.595216 15 16 0 -0.676642 1.784155 -0.712247 16 8 0 -1.491834 3.088220 -0.018276 17 1 0 -3.223196 3.322548 -1.112422 18 1 0 -0.864399 0.535023 1.329600 19 8 0 -1.169977 1.560404 -2.072487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393251 0.000000 3 C 2.436901 1.409020 0.000000 4 C 2.808146 2.426700 1.404704 0.000000 5 C 2.415725 2.785260 2.428840 1.406377 0.000000 6 C 1.400013 2.417856 2.813255 2.434831 1.393488 7 H 4.013701 2.646936 2.151213 3.389071 4.537404 8 H 1.088804 2.155688 3.422330 3.896946 3.403095 9 H 2.150201 1.088841 2.165012 3.413168 3.874086 10 C 3.776978 2.483035 1.490526 2.544855 3.819244 11 C 4.310795 3.837992 2.566556 1.505238 2.479177 12 H 3.401627 3.875085 3.415525 2.163951 1.089839 13 H 2.161803 3.404672 3.901511 3.420194 2.156464 14 H 4.820111 4.524825 3.356058 2.178477 2.745965 15 S 5.190762 4.066280 2.782766 3.080996 4.468171 16 O 5.124245 4.302388 2.898056 2.467609 3.728459 17 H 4.787320 4.410099 3.217118 2.162327 2.859397 18 H 4.200274 2.928801 2.136145 3.119797 4.337827 19 O 5.384923 4.393816 3.262001 3.432604 4.639771 6 7 8 9 10 6 C 0.000000 7 H 4.790534 0.000000 8 H 2.161239 4.703785 0.000000 9 H 3.402493 2.436754 2.475972 0.000000 10 C 4.302344 1.108325 4.638429 2.668256 0.000000 11 C 3.778897 4.017009 5.399354 4.725625 3.053236 12 H 2.150725 5.490324 4.300759 4.963901 4.704160 13 H 1.088258 5.855446 2.490887 4.301105 5.390489 14 H 4.091774 4.943344 5.886588 5.457196 3.902922 15 S 5.355802 2.416043 6.159353 4.410494 1.823008 16 O 4.894424 3.615489 6.189982 4.957159 2.637426 17 H 4.155253 4.490846 5.850906 5.300592 3.690461 18 H 4.774845 1.773541 4.994023 2.971636 1.109615 19 O 5.489359 2.869415 6.316246 4.762806 2.659884 11 12 13 14 15 11 C 0.000000 12 H 2.652268 0.000000 13 H 4.635506 2.477214 0.000000 14 H 1.111053 2.594819 4.805442 0.000000 15 S 2.668689 5.056016 6.404855 3.548890 0.000000 16 O 1.427123 4.044616 5.848580 1.985147 1.687223 17 H 1.111917 2.829318 4.916197 1.813887 3.001955 18 H 3.559254 5.203963 5.839758 4.177030 2.400983 19 O 3.062882 5.161378 6.473550 4.097116 1.464137 16 17 18 19 16 O 0.000000 17 H 2.061475 0.000000 18 H 2.954532 4.392914 0.000000 19 O 2.580232 2.870991 3.566368 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.961668 -0.859747 0.126679 2 6 0 1.721789 -1.443979 -0.123364 3 6 0 0.560876 -0.653579 -0.236880 4 6 0 0.664571 0.740143 -0.095532 5 6 0 1.920480 1.319850 0.158492 6 6 0 3.062934 0.529469 0.267609 7 1 0 -0.770576 -2.329101 -0.018748 8 1 0 3.850511 -1.482455 0.214349 9 1 0 1.649116 -2.525197 -0.229481 10 6 0 -0.725833 -1.346611 -0.529723 11 6 0 -0.511676 1.676957 -0.163084 12 1 0 2.002347 2.400495 0.273615 13 1 0 4.029497 0.989438 0.463798 14 1 0 -0.328165 2.521851 -0.860878 15 16 0 -2.203659 -0.384575 -0.067260 16 8 0 -1.701649 1.097918 -0.697275 17 1 0 -0.749470 2.077545 0.846541 18 1 0 -0.795169 -1.559637 -1.616487 19 8 0 -2.243151 -0.312263 1.394557 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1547065 0.7353716 0.6140908 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0649023738 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\endo product min pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002396 -0.002394 -0.000715 Ang= -0.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780074557181E-01 A.U. after 15 cycles NFock= 14 Conv=0.78D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009093 -0.000004756 -0.000000888 2 6 -0.000009830 0.000001063 0.000002132 3 6 -0.000008392 -0.000004027 -0.000024113 4 6 0.000017965 -0.000000766 -0.000011173 5 6 -0.000010385 -0.000007208 0.000004689 6 6 0.000003295 0.000011529 -0.000003098 7 1 -0.000005946 -0.000000897 -0.000002508 8 1 -0.000000844 0.000001170 -0.000000886 9 1 0.000000341 -0.000000237 -0.000002658 10 6 0.000038184 0.000052448 0.000021460 11 6 -0.000021490 0.000007364 0.000027428 12 1 0.000001688 0.000001160 -0.000001336 13 1 0.000000030 -0.000001375 0.000000300 14 1 0.000005402 -0.000006254 -0.000005351 15 16 -0.000010981 -0.000041098 -0.000013490 16 8 0.000000729 -0.000005368 0.000016801 17 1 -0.000000444 0.000001537 -0.000005375 18 1 -0.000004567 0.000003380 -0.000007363 19 8 -0.000003847 -0.000007663 0.000005429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052448 RMS 0.000013429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042710 RMS 0.000007143 Search for a local minimum. Step number 30 out of a maximum of 111 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 24 25 26 27 28 29 30 DE= -1.58D-05 DEPred=-1.88D-05 R= 8.37D-01 TightC=F SS= 1.41D+00 RLast= 2.50D-01 DXNew= 2.1967D+00 7.5102D-01 Trust test= 8.37D-01 RLast= 2.50D-01 DXMaxT set to 1.31D+00 ITU= 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00024 0.00422 0.00757 0.01846 0.01916 Eigenvalues --- 0.02024 0.02049 0.02128 0.02154 0.02199 Eigenvalues --- 0.02295 0.05041 0.05557 0.06522 0.07484 Eigenvalues --- 0.08776 0.10654 0.12422 0.12455 0.13027 Eigenvalues --- 0.13694 0.15983 0.16000 0.16009 0.16059 Eigenvalues --- 0.19386 0.20411 0.22001 0.22667 0.24200 Eigenvalues --- 0.24624 0.27408 0.33654 0.33683 0.33697 Eigenvalues --- 0.33816 0.34051 0.36743 0.37115 0.37407 Eigenvalues --- 0.38290 0.39958 0.40351 0.41356 0.42194 Eigenvalues --- 0.43485 0.47102 0.48493 0.54609 0.55921 Eigenvalues --- 0.61281 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-4.45030535D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.00197 -3.85357 2.79828 0.07289 -0.01958 Iteration 1 RMS(Cart)= 0.00140407 RMS(Int)= 0.00017975 Iteration 2 RMS(Cart)= 0.00000163 RMS(Int)= 0.00017975 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63286 -0.00001 -0.00003 0.00000 -0.00007 2.63279 R2 2.64564 0.00000 0.00007 -0.00002 -0.00003 2.64561 R3 2.05754 0.00000 0.00000 0.00000 0.00000 2.05754 R4 2.66266 0.00000 0.00003 -0.00002 0.00005 2.66271 R5 2.05761 0.00000 -0.00001 0.00000 -0.00001 2.05760 R6 2.65451 -0.00001 -0.00009 0.00005 0.00012 2.65462 R7 2.81669 0.00000 -0.00009 0.00002 0.00003 2.81672 R8 2.65767 0.00000 -0.00001 0.00001 0.00004 2.65771 R9 2.84449 -0.00002 0.00000 -0.00005 -0.00007 2.84441 R10 2.63331 -0.00001 -0.00003 0.00000 -0.00008 2.63323 R11 2.05950 0.00000 -0.00001 0.00001 -0.00001 2.05949 R12 2.05651 0.00000 -0.00001 0.00001 0.00000 2.05651 R13 2.09443 0.00000 0.00019 -0.00007 0.00012 2.09455 R14 3.44499 -0.00004 -0.00003 0.00007 0.00010 3.44508 R15 2.09687 -0.00001 -0.00010 0.00001 -0.00009 2.09677 R16 2.09959 -0.00001 -0.00001 -0.00002 -0.00003 2.09955 R17 2.69687 0.00001 0.00004 0.00004 -0.00001 2.69687 R18 2.10122 0.00001 0.00001 -0.00001 -0.00001 2.10121 R19 3.18839 0.00001 -0.00028 0.00008 -0.00031 3.18808 R20 2.76682 0.00000 0.00003 -0.00002 0.00001 2.76682 A1 2.09270 0.00000 0.00003 0.00000 0.00002 2.09272 A2 2.09568 0.00000 0.00002 0.00000 0.00003 2.09571 A3 2.09481 0.00000 -0.00005 0.00000 -0.00005 2.09476 A4 2.10883 0.00000 -0.00008 0.00001 0.00005 2.10888 A5 2.08665 0.00000 0.00007 0.00001 0.00001 2.08666 A6 2.08770 0.00000 0.00002 -0.00002 -0.00006 2.08764 A7 2.08018 0.00000 0.00003 0.00000 -0.00008 2.08010 A8 2.05585 0.00000 0.00027 -0.00001 -0.00024 2.05561 A9 2.14697 0.00000 -0.00030 0.00001 0.00034 2.14731 A10 2.08642 0.00000 0.00008 -0.00003 -0.00001 2.08640 A11 2.15952 0.00000 -0.00042 0.00003 0.00012 2.15964 A12 2.03689 0.00000 0.00035 -0.00001 -0.00009 2.03679 A13 2.10887 0.00000 -0.00009 0.00002 0.00003 2.10890 A14 2.08850 0.00000 0.00001 -0.00001 -0.00006 2.08844 A15 2.08582 0.00000 0.00009 -0.00001 0.00003 2.08584 A16 2.08937 0.00000 0.00003 0.00000 0.00000 2.08937 A17 2.09647 0.00000 -0.00005 0.00000 -0.00004 2.09643 A18 2.09735 0.00000 0.00002 0.00000 0.00004 2.09739 A19 1.93525 -0.00001 -0.00015 -0.00006 -0.00045 1.93480 A20 1.98733 0.00000 -0.00020 -0.00008 0.00049 1.98782 A21 1.91307 0.00000 0.00034 0.00003 0.00020 1.91327 A22 1.89454 -0.00001 0.00006 0.00006 -0.00020 1.89435 A23 1.85337 0.00000 -0.00022 0.00011 -0.00003 1.85335 A24 1.87456 0.00001 0.00013 -0.00005 -0.00003 1.87453 A25 1.95238 0.00001 0.00004 0.00006 -0.00004 1.95234 A26 1.99969 -0.00001 -0.00040 -0.00001 0.00004 1.99973 A27 1.92900 0.00000 0.00021 0.00003 0.00017 1.92917 A28 1.78358 0.00000 0.00019 -0.00003 0.00000 1.78358 A29 1.90883 0.00000 -0.00008 0.00002 -0.00003 1.90879 A30 1.88360 0.00000 0.00003 -0.00007 -0.00017 1.88344 A31 1.69891 -0.00001 0.00022 -0.00004 0.00089 1.69979 A32 1.87676 -0.00001 -0.00043 -0.00003 -0.00046 1.87630 A33 1.91499 0.00001 0.00033 0.00002 0.00018 1.91517 A34 2.05424 0.00000 0.00043 0.00001 0.00078 2.05502 D1 -0.00037 0.00000 0.00006 -0.00010 -0.00004 -0.00042 D2 -3.13890 0.00000 0.00004 0.00008 0.00014 -3.13876 D3 3.13915 0.00000 0.00007 -0.00012 -0.00007 3.13908 D4 0.00062 0.00000 0.00005 0.00005 0.00011 0.00073 D5 0.00156 0.00000 -0.00004 0.00005 -0.00001 0.00155 D6 3.14070 0.00000 0.00000 -0.00001 -0.00001 3.14068 D7 -3.13797 0.00000 -0.00005 0.00007 0.00002 -3.13795 D8 0.00117 0.00000 0.00000 0.00001 0.00001 0.00118 D9 0.00067 0.00000 -0.00006 0.00006 0.00003 0.00070 D10 3.12254 0.00000 0.00041 0.00014 0.00060 3.12314 D11 3.13920 0.00000 -0.00005 -0.00011 -0.00015 3.13905 D12 -0.02212 0.00000 0.00043 -0.00003 0.00041 -0.02170 D13 -0.00214 0.00000 0.00005 0.00003 0.00004 -0.00210 D14 -3.11386 0.00000 -0.00041 -0.00003 -0.00052 -3.11438 D15 -3.12292 0.00000 -0.00048 -0.00006 -0.00055 -3.12348 D16 0.04854 0.00000 -0.00094 -0.00012 -0.00111 0.04742 D17 0.63108 0.00000 0.00282 -0.00019 0.00251 0.63360 D18 2.77363 -0.00002 0.00260 -0.00020 0.00226 2.77589 D19 -1.40954 0.00000 0.00295 -0.00030 0.00269 -1.40685 D20 -2.53104 0.00000 0.00334 -0.00010 0.00310 -2.52795 D21 -0.38850 -0.00002 0.00312 -0.00012 0.00285 -0.38565 D22 1.71152 -0.00001 0.00347 -0.00022 0.00328 1.71479 D23 0.00337 0.00000 -0.00003 -0.00008 -0.00009 0.00328 D24 -3.13610 0.00000 -0.00013 0.00007 -0.00006 -3.13616 D25 3.11716 0.00000 0.00039 -0.00002 0.00043 3.11759 D26 -0.02231 0.00000 0.00029 0.00013 0.00046 -0.02184 D27 -2.26991 0.00001 -0.00025 0.00027 -0.00002 -2.26993 D28 -0.25053 0.00001 -0.00024 0.00026 -0.00001 -0.25054 D29 1.88181 0.00000 -0.00033 0.00019 -0.00007 1.88174 D30 0.90077 0.00000 -0.00070 0.00021 -0.00056 0.90021 D31 2.92015 0.00001 -0.00068 0.00020 -0.00056 2.91959 D32 -1.23070 0.00000 -0.00078 0.00013 -0.00061 -1.23131 D33 -0.00307 0.00000 0.00003 0.00004 0.00008 -0.00300 D34 3.14098 0.00000 -0.00002 0.00010 0.00008 3.14106 D35 3.13640 0.00000 0.00013 -0.00011 0.00004 3.13644 D36 -0.00274 0.00000 0.00009 -0.00005 0.00005 -0.00269 D37 0.78169 0.00002 -0.00338 0.00018 -0.00307 0.77862 D38 -1.19788 0.00001 -0.00367 0.00019 -0.00350 -1.20138 D39 2.94637 0.00000 -0.00369 0.00010 -0.00347 2.94290 D40 0.96679 -0.00001 -0.00398 0.00011 -0.00389 0.96290 D41 -1.33983 0.00000 -0.00383 0.00024 -0.00362 -1.34344 D42 2.96378 0.00000 -0.00412 0.00024 -0.00404 2.95975 D43 0.86154 -0.00001 -0.00069 -0.00014 -0.00071 0.86084 D44 2.97653 0.00000 -0.00071 -0.00009 -0.00073 2.97579 D45 -1.29529 0.00000 -0.00070 -0.00012 -0.00083 -1.29612 D46 -1.06397 -0.00001 0.00246 -0.00009 0.00205 -1.06192 D47 0.88454 -0.00002 0.00216 -0.00013 0.00198 0.88653 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.007975 0.001800 NO RMS Displacement 0.001404 0.001200 NO Predicted change in Energy=-4.863057D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.926414 -0.522207 1.176123 2 6 0 -3.552577 -0.562735 0.948152 3 6 0 -2.852297 0.593204 0.549621 4 6 0 -3.556407 1.797349 0.383400 5 6 0 -4.943385 1.827191 0.614406 6 6 0 -5.626427 0.678726 1.009595 7 1 0 -1.116802 -0.506805 -0.086495 8 1 0 -5.455664 -1.423401 1.481469 9 1 0 -3.014204 -1.500376 1.076791 10 6 0 -1.379946 0.478420 0.347803 11 6 0 -2.918624 3.082857 -0.070831 12 1 0 -5.492377 2.759163 0.481082 13 1 0 -6.699724 0.714117 1.185907 14 1 0 -3.181506 3.932824 0.594638 15 16 0 -0.675599 1.785120 -0.710488 16 8 0 -1.492485 3.088846 -0.018276 17 1 0 -3.223456 3.322524 -1.112938 18 1 0 -0.864114 0.531821 1.328721 19 8 0 -1.165757 1.561164 -2.071846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393213 0.000000 3 C 2.436926 1.409047 0.000000 4 C 2.808143 2.426717 1.404766 0.000000 5 C 2.415674 2.785225 2.428903 1.406400 0.000000 6 C 1.399996 2.417820 2.813305 2.434834 1.393446 7 H 4.013425 2.647002 2.150954 3.388451 4.536687 8 H 1.088803 2.155670 3.422361 3.896943 3.403024 9 H 2.150169 1.088836 2.164994 3.413175 3.874047 10 C 3.776877 2.482891 1.490544 2.545157 3.819470 11 C 4.310753 3.838042 2.566658 1.505199 2.479093 12 H 3.401585 3.875046 3.415567 2.163933 1.089835 13 H 2.161763 3.404616 3.901560 3.420212 2.156449 14 H 4.819764 4.524679 3.356109 2.178400 2.745596 15 S 5.191578 4.067002 2.783262 3.081525 4.468905 16 O 5.124272 4.302558 2.898245 2.467607 3.728374 17 H 4.787673 4.410402 3.217304 2.162416 2.859702 18 H 4.199588 2.927579 2.136267 3.121480 4.339203 19 O 5.388161 4.396390 3.263963 3.435001 4.642973 6 7 8 9 10 6 C 0.000000 7 H 4.789948 0.000000 8 H 2.161195 4.703656 0.000000 9 H 3.402456 2.437325 2.475967 0.000000 10 C 4.302405 1.108390 4.638275 2.667932 0.000000 11 C 3.778804 4.016526 5.399311 4.725695 3.053829 12 H 2.150700 5.489475 4.300693 4.963857 4.704427 13 H 1.088258 5.854798 2.490788 4.301039 5.390547 14 H 4.091330 4.943405 5.886205 5.457117 3.903774 15 S 5.356630 2.415977 6.160219 4.411114 1.823060 16 O 4.894351 3.615867 6.190024 4.957395 2.638371 17 H 4.155608 4.489469 5.851282 5.300855 3.690693 18 H 4.775254 1.773536 4.992851 2.969206 1.109565 19 O 5.492864 2.867144 6.319571 4.764841 2.659495 11 12 13 14 15 11 C 0.000000 12 H 2.652092 0.000000 13 H 4.635411 2.477232 0.000000 14 H 1.111035 2.594321 4.804949 0.000000 15 S 2.669165 5.056674 6.405735 3.549022 0.000000 16 O 1.427120 4.044402 5.848482 1.985134 1.687057 17 H 1.111913 2.829537 4.916596 1.813847 3.002857 18 H 3.561958 5.205801 5.840203 4.180432 2.400973 19 O 3.064662 5.164522 6.477286 4.098555 1.464140 16 17 18 19 16 O 0.000000 17 H 2.061347 0.000000 18 H 2.957639 4.395022 0.000000 19 O 2.580254 2.873328 3.565725 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.962072 -0.859997 0.126278 2 6 0 1.722087 -1.444079 -0.123378 3 6 0 0.561126 -0.653618 -0.236317 4 6 0 0.665033 0.740131 -0.094787 5 6 0 1.921145 1.319658 0.158776 6 6 0 3.063525 0.529172 0.267364 7 1 0 -0.770537 -2.328136 -0.014357 8 1 0 3.850911 -1.482765 0.213560 9 1 0 1.649257 -2.525282 -0.229490 10 6 0 -0.725684 -1.346981 -0.528020 11 6 0 -0.510916 1.677257 -0.162326 12 1 0 2.003138 2.400281 0.273974 13 1 0 4.030222 0.988979 0.463270 14 1 0 -0.327056 2.522173 -0.859974 15 16 0 -2.203974 -0.384104 -0.068592 16 8 0 -1.701019 1.098681 -0.696719 17 1 0 -0.748887 2.077822 0.847262 18 1 0 -0.794682 -1.562986 -1.614167 19 8 0 -2.246369 -0.312891 1.393201 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1551994 0.7350952 0.6137795 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0453560044 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\endo product min pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000048 0.000109 0.000068 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780070293226E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004144 -0.000025087 0.000011506 2 6 0.000016506 0.000007847 -0.000012485 3 6 -0.000042276 0.000056970 -0.000069113 4 6 0.000060059 -0.000060435 0.000036687 5 6 0.000016347 0.000011979 -0.000010214 6 6 -0.000023922 0.000007891 -0.000000263 7 1 0.000007154 0.000010638 -0.000001837 8 1 0.000000482 -0.000003779 0.000001657 9 1 0.000002076 -0.000005185 0.000005071 10 6 0.000017597 0.000076278 0.000022537 11 6 0.000011031 -0.000020307 -0.000024226 12 1 -0.000003026 0.000004417 -0.000001150 13 1 -0.000003604 0.000002261 0.000000559 14 1 0.000006302 0.000004138 0.000001765 15 16 -0.000048249 -0.000048873 -0.000032483 16 8 0.000014353 -0.000019663 0.000064943 17 1 -0.000010257 -0.000006243 -0.000004383 18 1 -0.000009633 0.000007090 0.000008150 19 8 -0.000006796 0.000000065 0.000003278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076278 RMS 0.000026475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092121 RMS 0.000015162 Search for a local minimum. Step number 31 out of a maximum of 111 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 24 25 26 27 28 29 30 31 DE= 4.26D-07 DEPred=-4.86D-07 R=-8.77D-01 Trust test=-8.77D-01 RLast= 1.19D-02 DXMaxT set to 6.53D-01 ITU= -1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00026 0.00324 0.00787 0.01826 0.01916 Eigenvalues --- 0.02024 0.02049 0.02136 0.02156 0.02198 Eigenvalues --- 0.02295 0.04987 0.05509 0.06525 0.07482 Eigenvalues --- 0.08762 0.10487 0.12397 0.12443 0.12648 Eigenvalues --- 0.13874 0.15967 0.16000 0.16009 0.16055 Eigenvalues --- 0.19407 0.20286 0.22001 0.22677 0.24193 Eigenvalues --- 0.24583 0.26980 0.33655 0.33683 0.33693 Eigenvalues --- 0.33826 0.34019 0.36770 0.36891 0.37450 Eigenvalues --- 0.38133 0.39508 0.39984 0.41368 0.42201 Eigenvalues --- 0.43414 0.46963 0.48443 0.49621 0.55207 Eigenvalues --- 0.61140 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-1.02276003D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.22715 0.42809 -1.92246 1.66041 -0.39319 Iteration 1 RMS(Cart)= 0.01344529 RMS(Int)= 0.00010916 Iteration 2 RMS(Cart)= 0.00012979 RMS(Int)= 0.00003512 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63279 0.00002 0.00010 0.00001 0.00011 2.63290 R2 2.64561 0.00002 0.00005 0.00000 0.00007 2.64568 R3 2.05754 0.00000 -0.00001 0.00000 -0.00001 2.05753 R4 2.66271 0.00000 -0.00023 -0.00002 -0.00027 2.66245 R5 2.05760 0.00001 -0.00001 0.00000 -0.00001 2.05759 R6 2.65462 -0.00009 -0.00004 0.00000 -0.00007 2.65455 R7 2.81672 -0.00002 -0.00022 -0.00001 -0.00024 2.81648 R8 2.65771 0.00000 -0.00001 0.00000 -0.00001 2.65770 R9 2.84441 -0.00002 0.00015 -0.00001 0.00014 2.84455 R10 2.63323 0.00002 0.00008 0.00001 0.00010 2.63333 R11 2.05949 0.00001 -0.00001 0.00001 0.00000 2.05949 R12 2.05651 0.00000 0.00001 0.00000 0.00001 2.05652 R13 2.09455 -0.00001 -0.00045 -0.00004 -0.00050 2.09406 R14 3.44508 -0.00006 -0.00020 -0.00004 -0.00024 3.44485 R15 2.09677 0.00000 0.00000 0.00001 0.00001 2.09679 R16 2.09955 0.00000 0.00012 -0.00002 0.00010 2.09965 R17 2.69687 -0.00001 -0.00010 0.00007 -0.00002 2.69685 R18 2.10121 0.00001 0.00006 -0.00001 0.00004 2.10125 R19 3.18808 -0.00002 0.00041 0.00002 0.00045 3.18853 R20 2.76682 0.00000 -0.00034 0.00000 -0.00034 2.76648 A1 2.09272 -0.00002 0.00000 -0.00001 -0.00001 2.09271 A2 2.09571 0.00001 0.00000 -0.00001 -0.00001 2.09570 A3 2.09476 0.00001 0.00000 0.00002 0.00002 2.09478 A4 2.10888 0.00000 -0.00023 0.00001 -0.00025 2.10863 A5 2.08666 0.00000 0.00013 -0.00001 0.00013 2.08680 A6 2.08764 0.00000 0.00010 0.00001 0.00012 2.08775 A7 2.08010 0.00001 0.00037 0.00001 0.00041 2.08051 A8 2.05561 -0.00001 0.00168 -0.00002 0.00176 2.05737 A9 2.14731 0.00000 -0.00206 0.00000 -0.00218 2.14513 A10 2.08640 0.00001 -0.00015 -0.00002 -0.00015 2.08625 A11 2.15964 0.00000 0.00058 0.00000 0.00047 2.16012 A12 2.03679 -0.00001 -0.00045 0.00002 -0.00034 2.03645 A13 2.10890 0.00000 -0.00009 0.00001 -0.00010 2.10880 A14 2.08844 0.00000 0.00008 0.00000 0.00009 2.08853 A15 2.08584 0.00000 0.00001 -0.00001 0.00001 2.08585 A16 2.08937 -0.00001 0.00010 -0.00001 0.00010 2.08947 A17 2.09643 0.00001 -0.00004 0.00001 -0.00003 2.09640 A18 2.09739 0.00001 -0.00006 -0.00001 -0.00007 2.09731 A19 1.93480 -0.00001 0.00193 -0.00002 0.00196 1.93676 A20 1.98782 0.00001 -0.00410 -0.00001 -0.00424 1.98358 A21 1.91327 0.00000 0.00028 -0.00002 0.00030 1.91356 A22 1.89435 -0.00002 0.00138 0.00003 0.00148 1.89582 A23 1.85335 0.00000 0.00006 0.00005 0.00009 1.85344 A24 1.87453 0.00001 0.00068 -0.00004 0.00066 1.87519 A25 1.95234 0.00000 -0.00065 0.00002 -0.00060 1.95174 A26 1.99973 0.00001 0.00224 0.00001 0.00215 2.00187 A27 1.92917 -0.00001 -0.00058 0.00002 -0.00054 1.92863 A28 1.78358 -0.00001 0.00000 -0.00002 0.00002 1.78360 A29 1.90879 0.00000 0.00019 0.00001 0.00019 1.90899 A30 1.88344 0.00001 -0.00122 -0.00005 -0.00124 1.88219 A31 1.69979 -0.00002 -0.00371 0.00001 -0.00383 1.69596 A32 1.87630 0.00001 0.00163 0.00001 0.00164 1.87794 A33 1.91517 0.00002 0.00149 -0.00003 0.00149 1.91666 A34 2.05502 -0.00002 0.00128 -0.00002 0.00119 2.05621 D1 -0.00042 0.00000 0.00022 -0.00002 0.00020 -0.00022 D2 -3.13876 0.00000 -0.00001 0.00001 0.00000 -3.13877 D3 3.13908 0.00000 0.00020 -0.00003 0.00017 3.13925 D4 0.00073 0.00000 -0.00003 0.00000 -0.00003 0.00070 D5 0.00155 0.00000 0.00037 0.00000 0.00038 0.00193 D6 3.14068 0.00000 0.00014 -0.00001 0.00012 3.14081 D7 -3.13795 0.00000 0.00039 0.00001 0.00041 -3.13754 D8 0.00118 0.00000 0.00016 0.00000 0.00015 0.00134 D9 0.00070 0.00000 -0.00070 0.00003 -0.00068 0.00002 D10 3.12314 0.00000 -0.00147 0.00002 -0.00146 3.12168 D11 3.13905 0.00001 -0.00048 0.00000 -0.00048 3.13857 D12 -0.02170 0.00000 -0.00125 0.00000 -0.00125 -0.02295 D13 -0.00210 -0.00001 0.00060 -0.00003 0.00058 -0.00152 D14 -3.11438 0.00000 0.00126 -0.00004 0.00124 -3.11314 D15 -3.12348 0.00000 0.00137 -0.00002 0.00135 -3.12213 D16 0.04742 0.00000 0.00203 -0.00003 0.00201 0.04943 D17 0.63360 0.00000 -0.02203 -0.00006 -0.02207 0.61153 D18 2.77589 -0.00002 -0.02173 -0.00003 -0.02174 2.75415 D19 -1.40685 0.00000 -0.02342 -0.00010 -0.02352 -1.43037 D20 -2.52795 0.00000 -0.02280 -0.00007 -0.02284 -2.55078 D21 -0.38565 -0.00003 -0.02250 -0.00004 -0.02251 -0.40816 D22 1.71479 0.00000 -0.02419 -0.00010 -0.02430 1.69050 D23 0.00328 0.00000 -0.00002 0.00001 -0.00001 0.00327 D24 -3.13616 0.00000 0.00005 0.00004 0.00009 -3.13606 D25 3.11759 0.00000 -0.00062 0.00002 -0.00061 3.11698 D26 -0.02184 0.00000 -0.00055 0.00005 -0.00051 -0.02235 D27 -2.26993 0.00000 0.01733 0.00008 0.01742 -2.25251 D28 -0.25054 0.00000 0.01837 0.00008 0.01846 -0.23209 D29 1.88174 0.00000 0.01794 0.00004 0.01797 1.89970 D30 0.90021 0.00000 0.01797 0.00007 0.01806 0.91826 D31 2.91959 0.00000 0.01901 0.00007 0.01910 2.93869 D32 -1.23131 0.00001 0.01859 0.00003 0.01860 -1.21271 D33 -0.00300 0.00000 -0.00047 0.00000 -0.00047 -0.00347 D34 3.14106 0.00000 -0.00024 0.00002 -0.00022 3.14084 D35 3.13644 0.00000 -0.00054 -0.00003 -0.00058 3.13586 D36 -0.00269 0.00000 -0.00031 -0.00001 -0.00032 -0.00301 D37 0.77862 0.00003 0.02111 0.00006 0.02114 0.79976 D38 -1.20138 0.00002 0.02052 0.00008 0.02060 -1.18077 D39 2.94290 0.00002 0.02179 0.00006 0.02183 2.96473 D40 0.96290 0.00000 0.02121 0.00008 0.02129 0.98419 D41 -1.34344 0.00002 0.02289 0.00011 0.02301 -1.32044 D42 2.95975 0.00000 0.02231 0.00014 0.02247 2.98222 D43 0.86084 0.00001 -0.01549 -0.00007 -0.01559 0.84525 D44 2.97579 0.00001 -0.01509 -0.00006 -0.01516 2.96063 D45 -1.29612 0.00001 -0.01535 -0.00007 -0.01542 -1.31154 D46 -1.06192 -0.00002 -0.00324 0.00001 -0.00317 -1.06509 D47 0.88653 -0.00001 -0.00265 0.00002 -0.00263 0.88390 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.054967 0.001800 NO RMS Displacement 0.013457 0.001200 NO Predicted change in Energy=-1.328037D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.926269 -0.523554 1.168821 2 6 0 -3.551727 -0.563649 0.944696 3 6 0 -2.850487 0.593394 0.551588 4 6 0 -3.553857 1.798012 0.385971 5 6 0 -4.941502 1.827394 0.612947 6 6 0 -5.625660 0.677951 1.003511 7 1 0 -1.106236 -0.508949 -0.059749 8 1 0 -5.456502 -1.425508 1.470177 9 1 0 -3.013722 -1.501634 1.072321 10 6 0 -1.377300 0.482314 0.354822 11 6 0 -2.915238 3.084606 -0.064237 12 1 0 -5.490162 2.759623 0.480057 13 1 0 -6.699442 0.713008 1.176941 14 1 0 -3.165781 3.929201 0.612820 15 16 0 -0.684545 1.775199 -0.727596 16 8 0 -1.488495 3.085408 -0.031907 17 1 0 -3.232683 3.335395 -1.099966 18 1 0 -0.863310 0.558789 1.335187 19 8 0 -1.194844 1.540802 -2.079569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393272 0.000000 3 C 2.436682 1.408907 0.000000 4 C 2.808209 2.426853 1.404729 0.000000 5 C 2.415820 2.785430 2.428758 1.406393 0.000000 6 C 1.400031 2.417897 2.813000 2.434802 1.393497 7 H 4.012761 2.644301 2.152046 3.392872 4.540956 8 H 1.088799 2.155713 3.422146 3.897004 3.403152 9 H 2.150300 1.088832 2.164936 3.413280 3.874247 10 C 3.777505 2.483973 1.490415 2.543507 3.818299 11 C 4.310858 3.838336 2.567016 1.505273 2.478892 12 H 3.401708 3.875249 3.415486 2.163983 1.089834 13 H 2.161780 3.404688 3.901260 3.420172 2.156455 14 H 4.820320 4.521592 3.351234 2.178080 2.751505 15 S 5.183906 4.060480 2.779259 3.077905 4.463347 16 O 5.126856 4.304218 2.899246 2.469359 3.731179 17 H 4.786138 4.414178 3.223705 2.162107 2.851000 18 H 4.207942 2.939376 2.136375 3.110583 4.331586 19 O 5.360703 4.373761 3.249881 3.421986 4.622686 6 7 8 9 10 6 C 0.000000 7 H 4.792122 0.000000 8 H 2.161233 4.701655 0.000000 9 H 3.402579 2.430124 2.476138 0.000000 10 C 4.302049 1.108128 4.639363 2.669968 0.000000 11 C 3.778685 4.023201 5.399405 4.725998 3.051686 12 H 2.150750 5.494884 4.300790 4.964055 4.702919 13 H 1.088263 5.857178 2.490811 4.301177 5.390204 14 H 4.095641 4.938749 5.886881 5.452360 3.891819 15 S 5.349327 2.416852 6.151934 4.404815 1.822934 16 O 4.897354 3.614733 6.192714 4.958487 2.634012 17 H 4.148851 4.514732 5.849547 5.306941 3.701206 18 H 4.775372 1.773393 5.005304 2.989767 1.109571 19 O 5.466445 2.879063 6.289787 4.743326 2.660817 11 12 13 14 15 11 C 0.000000 12 H 2.651811 0.000000 13 H 4.635213 2.477224 0.000000 14 H 1.111089 2.605434 4.811330 0.000000 15 S 2.670316 5.051878 6.398007 3.548658 0.000000 16 O 1.427110 4.047417 5.851801 1.985182 1.687296 17 H 1.111936 2.814995 4.907101 1.814034 3.010960 18 H 3.542393 5.194485 5.840314 4.145222 2.401391 19 O 3.066700 5.146549 6.449085 4.103413 1.463960 16 17 18 19 16 O 0.000000 17 H 2.060446 0.000000 18 H 2.940001 4.387874 0.000000 19 O 2.581658 2.886689 3.568588 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.957372 -0.860536 0.129511 2 6 0 1.718330 -1.443625 -0.127374 3 6 0 0.558758 -0.652137 -0.245511 4 6 0 0.662382 0.741300 -0.101095 5 6 0 1.917447 1.319790 0.159870 6 6 0 3.058849 0.528429 0.272924 7 1 0 -0.770596 -2.333768 -0.055139 8 1 0 3.845384 -1.483923 0.220646 9 1 0 1.645314 -2.524633 -0.235289 10 6 0 -0.727876 -1.341515 -0.546623 11 6 0 -0.512639 1.679450 -0.172144 12 1 0 1.999442 2.400156 0.277444 13 1 0 4.024800 0.987430 0.474349 14 1 0 -0.331405 2.515586 -0.881050 15 16 0 -2.201357 -0.385927 -0.057960 16 8 0 -1.708828 1.098788 -0.690419 17 1 0 -0.742707 2.092394 0.834309 18 1 0 -0.802158 -1.532837 -1.637048 19 8 0 -2.221433 -0.320352 1.404393 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1477255 0.7372549 0.6159216 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1362425457 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\endo product min pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001016 -0.000927 -0.000268 Ang= -0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082198623E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004575 0.000008233 -0.000002083 2 6 -0.000000006 -0.000000506 0.000000096 3 6 0.000009209 -0.000012653 0.000019574 4 6 -0.000016685 0.000024409 -0.000010473 5 6 0.000002302 -0.000005196 0.000000387 6 6 0.000005597 -0.000006400 0.000000937 7 1 -0.000006488 0.000007160 0.000000876 8 1 0.000000665 0.000000321 -0.000000224 9 1 -0.000000511 -0.000000354 0.000000287 10 6 0.000000695 -0.000038624 -0.000012281 11 6 -0.000028656 -0.000000960 0.000008784 12 1 -0.000000158 -0.000000502 0.000000345 13 1 0.000000949 0.000000550 0.000000114 14 1 0.000001211 -0.000004310 -0.000002219 15 16 0.000020705 0.000004162 0.000006181 16 8 0.000010392 0.000015482 -0.000015219 17 1 0.000005800 0.000002211 0.000002799 18 1 0.000000576 0.000005632 0.000000178 19 8 -0.000001023 0.000001345 0.000001939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038624 RMS 0.000009933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024496 RMS 0.000004852 Search for a local minimum. Step number 32 out of a maximum of 111 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 25 26 27 28 29 30 31 32 DE= -1.19D-06 DEPred=-1.33D-06 R= 8.96D-01 TightC=F SS= 1.41D+00 RLast= 9.37D-02 DXNew= 1.0984D+00 2.8100D-01 Trust test= 8.96D-01 RLast= 9.37D-02 DXMaxT set to 6.53D-01 ITU= 1 -1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00031 0.00322 0.00758 0.01823 0.01916 Eigenvalues --- 0.02024 0.02049 0.02134 0.02155 0.02198 Eigenvalues --- 0.02295 0.04991 0.05493 0.06506 0.07478 Eigenvalues --- 0.08789 0.10474 0.12408 0.12451 0.12632 Eigenvalues --- 0.13802 0.15967 0.16000 0.16009 0.16055 Eigenvalues --- 0.19418 0.20277 0.22001 0.22670 0.24176 Eigenvalues --- 0.24589 0.26979 0.33654 0.33682 0.33692 Eigenvalues --- 0.33826 0.34020 0.36763 0.36884 0.37456 Eigenvalues --- 0.38121 0.39483 0.39983 0.41368 0.42200 Eigenvalues --- 0.43424 0.46844 0.48446 0.49783 0.55195 Eigenvalues --- 0.61118 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-5.20169161D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.16828 -0.24009 -0.15925 0.40603 -0.17496 Iteration 1 RMS(Cart)= 0.00386249 RMS(Int)= 0.00002812 Iteration 2 RMS(Cart)= 0.00001065 RMS(Int)= 0.00002681 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63290 0.00000 -0.00002 0.00000 -0.00003 2.63287 R2 2.64568 -0.00001 -0.00001 -0.00001 -0.00003 2.64564 R3 2.05753 0.00000 0.00001 0.00000 0.00000 2.05753 R4 2.66245 0.00000 0.00006 0.00001 0.00008 2.66252 R5 2.05759 0.00000 0.00000 0.00000 0.00001 2.05760 R6 2.65455 0.00002 0.00001 0.00000 0.00003 2.65459 R7 2.81648 0.00001 0.00007 0.00000 0.00008 2.81656 R8 2.65770 0.00000 0.00000 -0.00001 0.00000 2.65769 R9 2.84455 0.00000 -0.00004 -0.00001 -0.00006 2.84450 R10 2.63333 0.00000 -0.00001 0.00000 -0.00002 2.63330 R11 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R13 2.09406 -0.00001 0.00013 -0.00001 0.00011 2.09417 R14 3.44485 0.00002 0.00005 0.00001 0.00006 3.44491 R15 2.09679 0.00000 0.00000 0.00000 0.00000 2.09679 R16 2.09965 0.00000 -0.00004 0.00000 -0.00004 2.09961 R17 2.69685 0.00002 0.00004 0.00002 0.00005 2.69690 R18 2.10125 0.00000 -0.00001 -0.00001 -0.00002 2.10123 R19 3.18853 0.00001 -0.00007 -0.00002 -0.00010 3.18843 R20 2.76648 0.00000 0.00010 0.00000 0.00010 2.76658 A1 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A2 2.09570 0.00000 0.00000 0.00000 0.00000 2.09570 A3 2.09478 0.00000 0.00000 0.00000 0.00000 2.09478 A4 2.10863 0.00000 0.00006 0.00000 0.00008 2.10871 A5 2.08680 0.00000 -0.00003 0.00000 -0.00005 2.08675 A6 2.08775 0.00000 -0.00003 0.00001 -0.00003 2.08772 A7 2.08051 0.00000 -0.00010 0.00000 -0.00012 2.08039 A8 2.05737 0.00000 -0.00046 0.00000 -0.00053 2.05683 A9 2.14513 0.00000 0.00056 0.00000 0.00065 2.14578 A10 2.08625 -0.00001 0.00004 0.00000 0.00003 2.08628 A11 2.16012 0.00000 -0.00020 0.00000 -0.00012 2.16000 A12 2.03645 0.00000 0.00016 0.00000 0.00009 2.03655 A13 2.10880 0.00000 0.00002 0.00000 0.00004 2.10884 A14 2.08853 0.00000 -0.00002 0.00000 -0.00003 2.08850 A15 2.08585 0.00000 0.00000 0.00000 -0.00001 2.08584 A16 2.08947 0.00000 -0.00003 0.00000 -0.00003 2.08944 A17 2.09640 0.00000 0.00001 0.00000 0.00002 2.09642 A18 2.09731 0.00000 0.00002 -0.00001 0.00001 2.09733 A19 1.93676 0.00000 -0.00055 0.00000 -0.00058 1.93618 A20 1.98358 0.00000 0.00114 0.00000 0.00124 1.98482 A21 1.91356 0.00000 -0.00008 0.00000 -0.00011 1.91345 A22 1.89582 0.00000 -0.00036 -0.00001 -0.00042 1.89540 A23 1.85344 0.00000 -0.00001 0.00003 0.00003 1.85347 A24 1.87519 -0.00001 -0.00020 -0.00001 -0.00023 1.87496 A25 1.95174 0.00000 0.00019 0.00000 0.00017 1.95191 A26 2.00187 0.00000 -0.00067 0.00000 -0.00059 2.00128 A27 1.92863 0.00000 0.00018 0.00001 0.00018 1.92881 A28 1.78360 0.00000 0.00001 -0.00001 -0.00003 1.78357 A29 1.90899 0.00000 -0.00007 0.00001 -0.00005 1.90894 A30 1.88219 0.00000 0.00036 -0.00002 0.00032 1.88251 A31 1.69596 0.00000 0.00104 -0.00001 0.00114 1.69710 A32 1.87794 0.00000 -0.00048 -0.00001 -0.00049 1.87745 A33 1.91666 -0.00001 -0.00043 -0.00001 -0.00046 1.91620 A34 2.05621 0.00000 -0.00039 -0.00001 -0.00034 2.05587 D1 -0.00022 0.00000 -0.00004 0.00000 -0.00004 -0.00026 D2 -3.13877 0.00000 -0.00001 0.00000 -0.00001 -3.13878 D3 3.13925 0.00000 -0.00004 0.00001 -0.00004 3.13922 D4 0.00070 0.00000 -0.00001 0.00000 0.00000 0.00070 D5 0.00193 0.00000 -0.00011 -0.00001 -0.00012 0.00181 D6 3.14081 0.00000 -0.00003 0.00000 -0.00004 3.14077 D7 -3.13754 0.00000 -0.00011 -0.00001 -0.00013 -3.13767 D8 0.00134 0.00000 -0.00004 -0.00001 -0.00004 0.00129 D9 0.00002 0.00000 0.00018 0.00002 0.00020 0.00022 D10 3.12168 0.00000 0.00042 0.00003 0.00046 3.12214 D11 3.13857 0.00000 0.00015 0.00002 0.00017 3.13874 D12 -0.02295 0.00000 0.00039 0.00003 0.00042 -0.02253 D13 -0.00152 0.00000 -0.00017 -0.00002 -0.00019 -0.00171 D14 -3.11314 0.00000 -0.00036 -0.00005 -0.00041 -3.11356 D15 -3.12213 0.00000 -0.00041 -0.00004 -0.00045 -3.12258 D16 0.04943 0.00000 -0.00060 -0.00006 -0.00067 0.04877 D17 0.61153 0.00000 0.00634 0.00003 0.00636 0.61789 D18 2.75415 0.00001 0.00628 0.00001 0.00627 2.76042 D19 -1.43037 0.00000 0.00673 -0.00001 0.00673 -1.42365 D20 -2.55078 0.00000 0.00659 0.00005 0.00661 -2.54417 D21 -0.40816 0.00001 0.00652 0.00003 0.00653 -0.40164 D22 1.69050 0.00000 0.00697 0.00001 0.00699 1.69748 D23 0.00327 0.00000 0.00001 0.00002 0.00003 0.00330 D24 -3.13606 0.00000 -0.00002 0.00001 -0.00002 -3.13608 D25 3.11698 0.00000 0.00019 0.00004 0.00023 3.11721 D26 -0.02235 0.00000 0.00015 0.00003 0.00018 -0.02217 D27 -2.25251 0.00000 -0.00496 0.00007 -0.00491 -2.25742 D28 -0.23209 0.00000 -0.00527 0.00005 -0.00522 -0.23731 D29 1.89970 0.00000 -0.00514 0.00004 -0.00509 1.89461 D30 0.91826 0.00000 -0.00515 0.00004 -0.00512 0.91315 D31 2.93869 0.00000 -0.00545 0.00003 -0.00543 2.93325 D32 -1.21271 0.00000 -0.00533 0.00001 -0.00530 -1.21801 D33 -0.00347 0.00000 0.00012 0.00000 0.00013 -0.00334 D34 3.14084 0.00000 0.00005 0.00000 0.00004 3.14088 D35 3.13586 0.00000 0.00016 0.00001 0.00017 3.13604 D36 -0.00301 0.00000 0.00008 0.00000 0.00009 -0.00292 D37 0.79976 -0.00001 -0.00613 0.00001 -0.00610 0.79366 D38 -1.18077 0.00000 -0.00595 0.00002 -0.00593 -1.18670 D39 2.96473 -0.00001 -0.00632 0.00000 -0.00630 2.95843 D40 0.98419 0.00000 -0.00614 0.00001 -0.00613 0.97807 D41 -1.32044 0.00000 -0.00662 0.00003 -0.00659 -1.32703 D42 2.98222 0.00000 -0.00643 0.00004 -0.00642 2.97580 D43 0.84525 0.00000 0.00440 -0.00001 0.00441 0.84966 D44 2.96063 0.00000 0.00428 -0.00001 0.00428 2.96492 D45 -1.31154 -0.00001 0.00435 -0.00001 0.00434 -1.30720 D46 -1.06509 0.00001 0.00102 -0.00002 0.00094 -1.06414 D47 0.88390 0.00000 0.00082 -0.00003 0.00078 0.88468 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.015780 0.001800 NO RMS Displacement 0.003862 0.001200 NO Predicted change in Energy=-3.214221D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.926312 -0.523166 1.170940 2 6 0 -3.551966 -0.563376 0.945719 3 6 0 -2.851003 0.593345 0.551032 4 6 0 -3.554591 1.797829 0.385215 5 6 0 -4.942047 1.827316 0.613317 6 6 0 -5.625884 0.678158 1.005233 7 1 0 -1.109323 -0.508412 -0.067480 8 1 0 -5.456250 -1.424901 1.473472 9 1 0 -3.013852 -1.501256 1.073683 10 6 0 -1.378056 0.481155 0.352784 11 6 0 -2.916229 3.084127 -0.066103 12 1 0 -5.490816 2.759461 0.480275 13 1 0 -6.699530 0.713317 1.179480 14 1 0 -3.170298 3.930242 0.607698 15 16 0 -0.681936 1.778052 -0.722705 16 8 0 -1.489603 3.086428 -0.028001 17 1 0 -3.230057 3.331787 -1.103674 18 1 0 -0.863518 0.551028 1.333356 19 8 0 -1.186494 1.546666 -2.077407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393257 0.000000 3 C 2.436758 1.408947 0.000000 4 C 2.808202 2.426821 1.404746 0.000000 5 C 2.415773 2.785359 2.428791 1.406391 0.000000 6 C 1.400015 2.417868 2.813087 2.434819 1.393483 7 H 4.012892 2.645014 2.151715 3.391609 4.539701 8 H 1.088800 2.155701 3.422211 3.896999 3.403115 9 H 2.150261 1.088835 2.164957 3.413261 3.874180 10 C 3.777322 2.483647 1.490457 2.544010 3.818646 11 C 4.310832 3.838258 2.566925 1.505243 2.478936 12 H 3.401665 3.875180 3.415505 2.163964 1.089835 13 H 2.161774 3.404665 3.901346 3.420185 2.156451 14 H 4.820132 4.522448 3.352617 2.178157 2.749804 15 S 5.186157 4.062388 2.780430 3.078965 4.464967 16 O 5.126168 4.303782 2.898992 2.468888 3.730418 17 H 4.786628 4.413154 3.221924 2.162207 2.853489 18 H 4.205540 2.935969 2.136333 3.113737 4.333793 19 O 5.368631 4.380300 3.253936 3.425707 4.628492 6 7 8 9 10 6 C 0.000000 7 H 4.791450 0.000000 8 H 2.161222 4.702155 0.000000 9 H 3.402535 2.432123 2.476080 0.000000 10 C 4.302156 1.108188 4.639037 2.669359 0.000000 11 C 3.778714 4.021349 5.399383 4.725927 3.052361 12 H 2.150731 5.493315 4.300758 4.963990 4.703374 13 H 1.088262 5.856445 2.490813 4.301134 5.390307 14 H 4.094385 4.940155 5.886655 5.453695 3.895294 15 S 5.351464 2.416588 6.154363 4.406666 1.822965 16 O 4.896546 3.615113 6.191995 4.958215 2.635316 17 H 4.150810 4.507586 5.850102 5.305274 3.698280 18 H 4.775349 1.773463 5.001712 2.983829 1.109573 19 O 5.474044 2.875605 6.298394 4.749572 2.660420 11 12 13 14 15 11 C 0.000000 12 H 2.651874 0.000000 13 H 4.635255 2.477213 0.000000 14 H 1.111067 2.602262 4.809472 0.000000 15 S 2.670023 5.053281 6.400266 3.548780 0.000000 16 O 1.427136 4.046598 5.850898 1.985163 1.687242 17 H 1.111924 2.819128 4.909829 1.813977 3.008679 18 H 3.548056 5.197769 5.840296 4.155346 2.401239 19 O 3.066123 5.151679 6.457194 4.102036 1.464013 16 17 18 19 16 O 0.000000 17 H 2.060692 0.000000 18 H 2.945085 4.390016 0.000000 19 O 2.581241 2.882874 3.567760 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.958746 -0.860370 0.128580 2 6 0 1.719429 -1.443749 -0.126235 3 6 0 0.559448 -0.652566 -0.242875 4 6 0 0.663143 0.740969 -0.099284 5 6 0 1.918507 1.319745 0.159585 6 6 0 3.060202 0.528645 0.271352 7 1 0 -0.770519 -2.332221 -0.043315 8 1 0 3.847000 -1.483579 0.218591 9 1 0 1.646484 -2.524813 -0.233661 10 6 0 -0.727232 -1.343142 -0.541241 11 6 0 -0.512122 1.678837 -0.169383 12 1 0 2.000504 2.400185 0.276492 13 1 0 4.026363 0.987892 0.471197 14 1 0 -0.330114 2.517445 -0.875131 15 16 0 -2.202136 -0.385414 -0.061013 16 8 0 -1.706618 1.098760 -0.692266 17 1 0 -0.744487 2.088303 0.837950 18 1 0 -0.800001 -1.541560 -1.630501 19 8 0 -2.228606 -0.318165 1.401215 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1498543 0.7366267 0.6152982 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1093924166 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\endo product min pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000300 0.000267 0.000076 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082385203E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001674 -0.000004055 0.000001903 2 6 0.000004528 0.000002228 -0.000001712 3 6 -0.000006840 0.000007546 -0.000011387 4 6 0.000010908 -0.000008991 0.000005222 5 6 0.000003096 0.000003462 -0.000001308 6 6 -0.000004510 0.000000239 0.000000462 7 1 0.000001187 0.000002537 -0.000001011 8 1 0.000000375 -0.000000621 0.000000149 9 1 0.000000033 -0.000000690 0.000000544 10 6 0.000001255 0.000008846 0.000006444 11 6 0.000001954 -0.000005229 -0.000004093 12 1 -0.000000938 0.000000820 -0.000000381 13 1 -0.000000626 0.000000631 -0.000000204 14 1 0.000001144 0.000000780 0.000000654 15 16 -0.000007952 -0.000004902 -0.000007371 16 8 0.000002591 -0.000004446 0.000009319 17 1 -0.000001482 -0.000001300 -0.000000468 18 1 -0.000002071 0.000001990 0.000001949 19 8 -0.000000977 0.000001156 0.000001290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011387 RMS 0.000004220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014885 RMS 0.000002512 Search for a local minimum. Step number 33 out of a maximum of 111 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 24 25 26 27 28 29 30 31 32 33 DE= -1.87D-08 DEPred=-3.21D-08 R= 5.80D-01 Trust test= 5.80D-01 RLast= 2.68D-02 DXMaxT set to 6.53D-01 ITU= 0 1 -1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00033 0.00318 0.00766 0.01820 0.01916 Eigenvalues --- 0.02024 0.02049 0.02134 0.02155 0.02198 Eigenvalues --- 0.02295 0.04975 0.05483 0.06507 0.07482 Eigenvalues --- 0.08668 0.10409 0.12357 0.12447 0.12610 Eigenvalues --- 0.13817 0.15964 0.16000 0.16009 0.16054 Eigenvalues --- 0.19417 0.20271 0.22001 0.22668 0.24181 Eigenvalues --- 0.24557 0.26930 0.33655 0.33683 0.33693 Eigenvalues --- 0.33830 0.34047 0.36716 0.36866 0.37481 Eigenvalues --- 0.37907 0.39397 0.39985 0.41336 0.42167 Eigenvalues --- 0.43339 0.46307 0.48386 0.49090 0.55220 Eigenvalues --- 0.61119 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-1.85489522D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.22097 -0.09636 -0.08314 0.01093 -0.05240 Iteration 1 RMS(Cart)= 0.00266467 RMS(Int)= 0.00001437 Iteration 2 RMS(Cart)= 0.00000509 RMS(Int)= 0.00001379 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63287 0.00000 0.00002 0.00000 0.00003 2.63290 R2 2.64564 0.00000 0.00001 0.00000 0.00001 2.64566 R3 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R4 2.66252 0.00000 -0.00005 -0.00001 -0.00006 2.66247 R5 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R6 2.65459 -0.00001 0.00000 0.00000 -0.00001 2.65457 R7 2.81656 0.00000 -0.00004 0.00000 -0.00005 2.81650 R8 2.65769 0.00000 0.00000 0.00000 0.00000 2.65769 R9 2.84450 -0.00001 0.00002 0.00000 0.00002 2.84452 R10 2.63330 0.00000 0.00001 0.00000 0.00002 2.63332 R11 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R13 2.09417 0.00000 -0.00010 0.00000 -0.00010 2.09407 R14 3.44491 -0.00001 -0.00004 0.00002 -0.00003 3.44488 R15 2.09679 0.00000 0.00000 0.00000 0.00000 2.09679 R16 2.09961 0.00000 0.00002 0.00000 0.00002 2.09963 R17 2.69690 0.00000 0.00000 0.00000 0.00000 2.69690 R18 2.10123 0.00000 0.00001 0.00000 0.00001 2.10124 R19 3.18843 -0.00001 0.00008 0.00000 0.00008 3.18851 R20 2.76658 0.00000 -0.00007 0.00000 -0.00007 2.76652 A1 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A2 2.09570 0.00000 0.00000 0.00000 -0.00001 2.09569 A3 2.09478 0.00000 0.00000 0.00000 0.00001 2.09479 A4 2.10871 0.00000 -0.00004 0.00000 -0.00005 2.10866 A5 2.08675 0.00000 0.00002 0.00000 0.00002 2.08677 A6 2.08772 0.00000 0.00002 0.00000 0.00003 2.08775 A7 2.08039 0.00000 0.00007 0.00000 0.00008 2.08047 A8 2.05683 0.00000 0.00032 0.00000 0.00036 2.05719 A9 2.14578 0.00000 -0.00039 0.00000 -0.00044 2.14534 A10 2.08628 0.00000 -0.00003 0.00000 -0.00003 2.08625 A11 2.16000 0.00000 0.00013 0.00000 0.00009 2.16009 A12 2.03655 0.00000 -0.00010 0.00000 -0.00006 2.03649 A13 2.10884 0.00000 -0.00001 0.00000 -0.00002 2.10882 A14 2.08850 0.00000 0.00002 0.00000 0.00002 2.08852 A15 2.08584 0.00000 0.00000 0.00000 0.00000 2.08584 A16 2.08944 0.00000 0.00002 0.00000 0.00002 2.08946 A17 2.09642 0.00000 0.00000 0.00000 0.00000 2.09641 A18 2.09733 0.00000 -0.00001 0.00000 -0.00002 2.09731 A19 1.93618 0.00000 0.00037 0.00001 0.00040 1.93658 A20 1.98482 0.00000 -0.00079 0.00000 -0.00085 1.98397 A21 1.91345 0.00000 0.00005 -0.00001 0.00005 1.91351 A22 1.89540 0.00000 0.00027 0.00000 0.00029 1.89569 A23 1.85347 0.00000 0.00003 0.00001 0.00004 1.85351 A24 1.87496 0.00000 0.00012 -0.00001 0.00012 1.87508 A25 1.95191 0.00000 -0.00013 0.00000 -0.00012 1.95180 A26 2.00128 0.00000 0.00045 0.00001 0.00042 2.00171 A27 1.92881 0.00000 -0.00011 0.00000 -0.00010 1.92871 A28 1.78357 0.00000 -0.00001 0.00000 0.00000 1.78357 A29 1.90894 0.00000 0.00004 0.00000 0.00004 1.90898 A30 1.88251 0.00000 -0.00026 0.00000 -0.00025 1.88226 A31 1.69710 0.00000 -0.00071 0.00000 -0.00076 1.69633 A32 1.87745 0.00000 0.00032 0.00000 0.00032 1.87777 A33 1.91620 0.00000 0.00029 0.00000 0.00030 1.91650 A34 2.05587 0.00000 0.00026 0.00001 0.00024 2.05611 D1 -0.00026 0.00000 0.00004 0.00000 0.00003 -0.00023 D2 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13877 D3 3.13922 0.00000 0.00003 -0.00001 0.00003 3.13924 D4 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D5 0.00181 0.00000 0.00007 0.00001 0.00008 0.00189 D6 3.14077 0.00000 0.00002 0.00000 0.00002 3.14079 D7 -3.13767 0.00000 0.00008 0.00001 0.00009 -3.13759 D8 0.00129 0.00000 0.00003 0.00000 0.00003 0.00132 D9 0.00022 0.00000 -0.00013 0.00000 -0.00013 0.00009 D10 3.12214 0.00000 -0.00028 -0.00001 -0.00029 3.12185 D11 3.13874 0.00000 -0.00009 -0.00001 -0.00010 3.13863 D12 -0.02253 0.00000 -0.00024 -0.00002 -0.00026 -0.02279 D13 -0.00171 0.00000 0.00011 0.00001 0.00012 -0.00159 D14 -3.11356 0.00000 0.00023 0.00002 0.00026 -3.11330 D15 -3.12258 0.00000 0.00026 0.00002 0.00028 -3.12229 D16 0.04877 0.00000 0.00038 0.00003 0.00041 0.04918 D17 0.61789 0.00000 -0.00435 -0.00002 -0.00436 0.61353 D18 2.76042 0.00000 -0.00429 -0.00002 -0.00430 2.75612 D19 -1.42365 0.00000 -0.00464 -0.00003 -0.00467 -1.42832 D20 -2.54417 0.00000 -0.00450 -0.00003 -0.00452 -2.54869 D21 -0.40164 0.00000 -0.00444 -0.00003 -0.00446 -0.40609 D22 1.69748 0.00000 -0.00479 -0.00005 -0.00483 1.69265 D23 0.00330 0.00000 0.00000 -0.00001 -0.00001 0.00329 D24 -3.13608 0.00000 0.00002 0.00000 0.00002 -3.13606 D25 3.11721 0.00000 -0.00011 -0.00002 -0.00013 3.11708 D26 -0.02217 0.00000 -0.00009 -0.00001 -0.00010 -0.02227 D27 -2.25742 0.00000 0.00344 0.00000 0.00344 -2.25397 D28 -0.23731 0.00000 0.00365 0.00000 0.00365 -0.23366 D29 1.89461 0.00000 0.00355 0.00000 0.00355 1.89816 D30 0.91315 0.00000 0.00356 0.00000 0.00357 0.91672 D31 2.93325 0.00000 0.00377 0.00001 0.00378 2.93703 D32 -1.21801 0.00000 0.00367 0.00001 0.00367 -1.21434 D33 -0.00334 0.00000 -0.00009 0.00000 -0.00009 -0.00343 D34 3.14088 0.00000 -0.00004 0.00001 -0.00003 3.14084 D35 3.13604 0.00000 -0.00011 -0.00001 -0.00012 3.13592 D36 -0.00292 0.00000 -0.00006 0.00000 -0.00007 -0.00299 D37 0.79366 0.00001 0.00418 0.00001 0.00418 0.79783 D38 -1.18670 0.00000 0.00406 0.00001 0.00407 -1.18263 D39 2.95843 0.00000 0.00431 0.00002 0.00431 2.96274 D40 0.97807 0.00000 0.00419 0.00001 0.00421 0.98228 D41 -1.32703 0.00000 0.00454 0.00002 0.00456 -1.32246 D42 2.97580 0.00000 0.00442 0.00002 0.00446 2.98026 D43 0.84966 0.00000 -0.00307 -0.00002 -0.00310 0.84657 D44 2.96492 0.00000 -0.00298 -0.00002 -0.00301 2.96190 D45 -1.30720 0.00000 -0.00304 -0.00002 -0.00306 -1.31026 D46 -1.06414 0.00000 -0.00065 0.00002 -0.00060 -1.06474 D47 0.88468 0.00000 -0.00053 0.00002 -0.00050 0.88418 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.010866 0.001800 NO RMS Displacement 0.002665 0.001200 NO Predicted change in Energy=-2.195569D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.926285 -0.523434 1.169491 2 6 0 -3.551799 -0.563559 0.945029 3 6 0 -2.850648 0.593378 0.551419 4 6 0 -3.554087 1.797957 0.385725 5 6 0 -4.941672 1.827360 0.613042 6 6 0 -5.625732 0.678007 1.004037 7 1 0 -1.107220 -0.508790 -0.062180 8 1 0 -5.456416 -1.425322 1.471222 9 1 0 -3.013761 -1.501512 1.072781 10 6 0 -1.377537 0.481934 0.354176 11 6 0 -2.915555 3.084460 -0.064804 12 1 0 -5.490376 2.759556 0.480089 13 1 0 -6.699473 0.713104 1.177714 14 1 0 -3.167165 3.929506 0.611273 15 16 0 -0.683720 1.776082 -0.726079 16 8 0 -1.488826 3.085739 -0.030715 17 1 0 -3.231870 3.334317 -1.101096 18 1 0 -0.863380 0.556395 1.334612 19 8 0 -1.192243 1.542624 -2.078902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393271 0.000000 3 C 2.436708 1.408916 0.000000 4 C 2.808214 2.426847 1.404739 0.000000 5 C 2.415803 2.785401 2.428764 1.406388 0.000000 6 C 1.400021 2.417885 2.813026 2.434812 1.393495 7 H 4.012790 2.644511 2.151934 3.392472 4.540545 8 H 1.088799 2.155709 3.422165 3.897009 3.403142 9 H 2.150287 1.088834 2.164945 3.413281 3.874221 10 C 3.777448 2.483864 1.490430 2.543676 3.818409 11 C 4.310848 3.838309 2.566989 1.505254 2.478896 12 H 3.401690 3.875223 3.415492 2.163976 1.089836 13 H 2.161779 3.404683 3.901286 3.420176 2.156452 14 H 4.820247 4.521833 3.351644 2.178092 2.750981 15 S 5.184623 4.061084 2.779635 3.078246 4.463859 16 O 5.126670 4.304104 2.899190 2.469233 3.730963 17 H 4.786319 4.413890 3.223179 2.162143 2.851774 18 H 4.207195 2.938310 2.136350 3.111554 4.332261 19 O 5.363181 4.375805 3.251148 3.423140 4.624484 6 7 8 9 10 6 C 0.000000 7 H 4.791895 0.000000 8 H 2.161231 4.701794 0.000000 9 H 3.402560 2.430747 2.476111 0.000000 10 C 4.302084 1.108133 4.639254 2.669771 0.000000 11 C 3.778690 4.022627 5.399396 4.725979 3.051915 12 H 2.150742 5.494380 4.300779 4.964031 4.703070 13 H 1.088262 5.856933 2.490823 4.301163 5.390237 14 H 4.095249 4.939169 5.886796 5.452750 3.892894 15 S 5.350005 2.416766 6.152703 4.405407 1.822952 16 O 4.897130 3.614866 6.192516 4.958427 2.634450 17 H 4.149476 4.512533 5.849751 5.306463 3.700332 18 H 4.775360 1.773444 5.004183 2.987921 1.109575 19 O 5.468811 2.877968 6.292476 4.745292 2.660689 11 12 13 14 15 11 C 0.000000 12 H 2.651825 0.000000 13 H 4.635215 2.477208 0.000000 14 H 1.111077 2.604478 4.810748 0.000000 15 S 2.670248 5.052327 6.398721 3.548697 0.000000 16 O 1.427137 4.047187 5.851542 1.985173 1.687285 17 H 1.111928 2.816265 4.907953 1.814014 3.010283 18 H 3.544136 5.195501 5.840304 4.148316 2.401325 19 O 3.066537 5.148136 6.451607 4.102995 1.463977 16 17 18 19 16 O 0.000000 17 H 2.060512 0.000000 18 H 2.941578 4.388538 0.000000 19 O 2.581518 2.885540 3.568316 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.957809 -0.860480 0.129215 2 6 0 1.718678 -1.443659 -0.127032 3 6 0 0.558978 -0.652271 -0.244695 4 6 0 0.662618 0.741203 -0.100527 5 6 0 1.917775 1.319772 0.159795 6 6 0 3.059274 0.528495 0.272443 7 1 0 -0.770556 -2.333284 -0.051421 8 1 0 3.845893 -1.483817 0.219992 9 1 0 1.645694 -2.524685 -0.234809 10 6 0 -0.727668 -1.342039 -0.544931 11 6 0 -0.512465 1.679265 -0.171305 12 1 0 1.999776 2.400161 0.277176 13 1 0 4.025285 0.987583 0.473380 14 1 0 -0.330995 2.516134 -0.879268 15 16 0 -2.201608 -0.385775 -0.058911 16 8 0 -1.708163 1.098786 -0.690987 17 1 0 -0.743263 2.091167 0.835400 18 1 0 -0.801488 -1.535535 -1.635007 19 8 0 -2.223665 -0.319667 1.403406 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1483829 0.7370562 0.6157245 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1275614877 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\endo product min pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000206 -0.000184 -0.000053 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082627505E-01 A.U. after 11 cycles NFock= 10 Conv=0.70D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000882 0.000002914 -0.000000889 2 6 -0.000000580 -0.000000494 0.000000491 3 6 0.000003866 -0.000005606 0.000007064 4 6 -0.000005793 0.000007103 -0.000003653 5 6 -0.000000455 -0.000001133 0.000000157 6 6 0.000002116 -0.000002012 0.000000332 7 1 -0.000001551 0.000000672 -0.000000022 8 1 0.000000144 0.000000209 -0.000000035 9 1 -0.000000259 0.000000248 -0.000000117 10 6 -0.000000951 -0.000010638 -0.000002382 11 6 -0.000004752 0.000000730 0.000002256 12 1 0.000000126 -0.000000378 0.000000212 13 1 0.000000333 0.000000017 -0.000000028 14 1 -0.000000071 -0.000000730 -0.000000151 15 16 0.000006019 0.000002953 0.000001880 16 8 0.000000730 0.000003589 -0.000006401 17 1 0.000001451 0.000000688 0.000000709 18 1 0.000000366 0.000000706 -0.000000317 19 8 0.000000142 0.000001162 0.000000893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010638 RMS 0.000002888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008981 RMS 0.000001552 Search for a local minimum. Step number 34 out of a maximum of 111 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 25 26 27 28 29 30 31 32 33 34 DE= -2.42D-08 DEPred=-2.20D-08 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.85D-02 DXMaxT set to 6.53D-01 ITU= 0 0 1 -1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00032 0.00316 0.00761 0.01819 0.01916 Eigenvalues --- 0.02024 0.02049 0.02135 0.02155 0.02197 Eigenvalues --- 0.02295 0.04960 0.05469 0.06488 0.07465 Eigenvalues --- 0.07972 0.10367 0.12292 0.12450 0.12599 Eigenvalues --- 0.13796 0.15907 0.16000 0.16008 0.16047 Eigenvalues --- 0.19418 0.20179 0.22000 0.22643 0.24175 Eigenvalues --- 0.24501 0.26925 0.33526 0.33655 0.33685 Eigenvalues --- 0.33747 0.33836 0.36254 0.36836 0.37396 Eigenvalues --- 0.37642 0.39358 0.39989 0.41052 0.42003 Eigenvalues --- 0.43200 0.45362 0.48346 0.48924 0.55241 Eigenvalues --- 0.61111 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-6.14975919D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.04791 0.11653 -0.19467 0.02577 0.00446 Iteration 1 RMS(Cart)= 0.00090814 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63290 0.00000 -0.00001 0.00000 -0.00001 2.63289 R2 2.64566 0.00000 -0.00001 0.00000 -0.00001 2.64565 R3 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R4 2.66247 0.00000 0.00002 0.00000 0.00002 2.66248 R5 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R6 2.65457 0.00001 0.00001 0.00000 0.00001 2.65458 R7 2.81650 0.00000 0.00002 0.00000 0.00002 2.81652 R8 2.65769 0.00000 0.00000 0.00000 0.00000 2.65769 R9 2.84452 0.00000 -0.00001 0.00000 -0.00001 2.84451 R10 2.63332 0.00000 -0.00001 0.00000 -0.00001 2.63332 R11 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R13 2.09407 0.00000 0.00003 0.00000 0.00003 2.09410 R14 3.44488 0.00001 0.00002 0.00000 0.00002 3.44490 R15 2.09679 0.00000 0.00000 0.00000 0.00000 2.09679 R16 2.09963 0.00000 -0.00001 0.00000 -0.00001 2.09962 R17 2.69690 0.00000 0.00001 0.00000 0.00001 2.69691 R18 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 R19 3.18851 0.00000 -0.00002 0.00000 -0.00003 3.18848 R20 2.76652 0.00000 0.00002 0.00000 0.00002 2.76654 A1 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A2 2.09569 0.00000 0.00000 0.00000 0.00000 2.09569 A3 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A4 2.10866 0.00000 0.00002 0.00000 0.00002 2.10868 A5 2.08677 0.00000 -0.00001 0.00000 -0.00001 2.08676 A6 2.08775 0.00000 -0.00001 0.00000 -0.00001 2.08774 A7 2.08047 0.00000 -0.00003 0.00000 -0.00003 2.08045 A8 2.05719 0.00000 -0.00012 0.00000 -0.00012 2.05707 A9 2.14534 0.00000 0.00015 0.00000 0.00015 2.14549 A10 2.08625 0.00000 0.00001 0.00000 0.00001 2.08626 A11 2.16009 0.00000 -0.00003 0.00000 -0.00003 2.16006 A12 2.03649 0.00000 0.00002 0.00000 0.00002 2.03651 A13 2.10882 0.00000 0.00001 0.00000 0.00001 2.10883 A14 2.08852 0.00000 -0.00001 0.00000 -0.00001 2.08852 A15 2.08584 0.00000 0.00000 0.00000 0.00000 2.08584 A16 2.08946 0.00000 -0.00001 0.00000 -0.00001 2.08945 A17 2.09641 0.00000 0.00000 0.00000 0.00000 2.09642 A18 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A19 1.93658 0.00000 -0.00013 0.00000 -0.00013 1.93644 A20 1.98397 0.00000 0.00029 0.00000 0.00029 1.98426 A21 1.91351 0.00000 -0.00003 0.00000 -0.00003 1.91348 A22 1.89569 0.00000 -0.00010 0.00000 -0.00010 1.89559 A23 1.85351 0.00000 0.00000 0.00000 0.00001 1.85351 A24 1.87508 0.00000 -0.00005 0.00000 -0.00005 1.87503 A25 1.95180 0.00000 0.00004 0.00000 0.00004 1.95184 A26 2.00171 0.00000 -0.00014 0.00000 -0.00014 2.00157 A27 1.92871 0.00000 0.00004 0.00000 0.00004 1.92875 A28 1.78357 0.00000 -0.00001 0.00000 -0.00001 1.78357 A29 1.90898 0.00000 -0.00001 0.00000 -0.00001 1.90897 A30 1.88226 0.00000 0.00008 0.00000 0.00008 1.88234 A31 1.69633 0.00000 0.00026 0.00000 0.00026 1.69660 A32 1.87777 0.00000 -0.00011 0.00000 -0.00011 1.87766 A33 1.91650 0.00000 -0.00011 0.00000 -0.00011 1.91639 A34 2.05611 0.00000 -0.00008 0.00000 -0.00008 2.05603 D1 -0.00023 0.00000 -0.00001 0.00000 -0.00001 -0.00024 D2 -3.13877 0.00000 0.00000 0.00000 0.00000 -3.13877 D3 3.13924 0.00000 -0.00001 0.00000 -0.00001 3.13923 D4 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D5 0.00189 0.00000 -0.00003 0.00000 -0.00003 0.00186 D6 3.14079 0.00000 -0.00001 0.00000 -0.00001 3.14078 D7 -3.13759 0.00000 -0.00003 0.00000 -0.00003 -3.13762 D8 0.00132 0.00000 -0.00001 0.00000 -0.00001 0.00131 D9 0.00009 0.00000 0.00005 0.00000 0.00005 0.00014 D10 3.12185 0.00000 0.00010 0.00000 0.00011 3.12195 D11 3.13863 0.00000 0.00004 0.00000 0.00004 3.13867 D12 -0.02279 0.00000 0.00009 0.00000 0.00010 -0.02270 D13 -0.00159 0.00000 -0.00004 -0.00001 -0.00005 -0.00164 D14 -3.11330 0.00000 -0.00009 -0.00001 -0.00010 -3.11340 D15 -3.12229 0.00000 -0.00010 -0.00001 -0.00011 -3.12240 D16 0.04918 0.00000 -0.00015 -0.00001 -0.00016 0.04902 D17 0.61353 0.00000 0.00149 0.00001 0.00150 0.61502 D18 2.75612 0.00000 0.00147 0.00000 0.00147 2.75760 D19 -1.42832 0.00000 0.00158 0.00000 0.00159 -1.42673 D20 -2.54869 0.00000 0.00155 0.00001 0.00155 -2.54714 D21 -0.40609 0.00000 0.00153 0.00000 0.00153 -0.40456 D22 1.69265 0.00000 0.00164 0.00001 0.00164 1.69429 D23 0.00329 0.00000 0.00001 0.00000 0.00001 0.00330 D24 -3.13606 0.00000 0.00000 0.00000 0.00000 -3.13606 D25 3.11708 0.00000 0.00005 0.00001 0.00006 3.11714 D26 -0.02227 0.00000 0.00004 0.00000 0.00004 -0.02222 D27 -2.25397 0.00000 -0.00117 0.00001 -0.00116 -2.25513 D28 -0.23366 0.00000 -0.00124 0.00001 -0.00123 -0.23489 D29 1.89816 0.00000 -0.00121 0.00001 -0.00120 1.89696 D30 0.91672 0.00000 -0.00121 0.00001 -0.00120 0.91551 D31 2.93703 0.00000 -0.00129 0.00001 -0.00128 2.93575 D32 -1.21434 0.00000 -0.00126 0.00001 -0.00125 -1.21559 D33 -0.00343 0.00000 0.00003 0.00000 0.00003 -0.00340 D34 3.14084 0.00000 0.00001 0.00000 0.00001 3.14086 D35 3.13592 0.00000 0.00004 0.00000 0.00004 3.13596 D36 -0.00299 0.00000 0.00002 0.00000 0.00002 -0.00297 D37 0.79783 0.00000 -0.00143 0.00000 -0.00143 0.79641 D38 -1.18263 0.00000 -0.00139 0.00001 -0.00138 -1.18401 D39 2.96274 0.00000 -0.00147 0.00000 -0.00147 2.96127 D40 0.98228 0.00000 -0.00143 0.00000 -0.00143 0.98085 D41 -1.32246 0.00000 -0.00154 0.00000 -0.00154 -1.32401 D42 2.98026 0.00000 -0.00150 0.00000 -0.00150 2.97876 D43 0.84657 0.00000 0.00105 0.00000 0.00105 0.84761 D44 2.96190 0.00000 0.00102 -0.00001 0.00102 2.96292 D45 -1.31026 0.00000 0.00104 0.00000 0.00103 -1.30923 D46 -1.06474 0.00000 0.00021 0.00000 0.00021 -1.06453 D47 0.88418 0.00000 0.00017 0.00000 0.00017 0.88436 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.003688 0.001800 NO RMS Displacement 0.000908 0.001200 YES Predicted change in Energy=-8.217632D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.926295 -0.523342 1.169991 2 6 0 -3.551855 -0.563496 0.945272 3 6 0 -2.850769 0.593364 0.551288 4 6 0 -3.554259 1.797912 0.385547 5 6 0 -4.941800 1.827342 0.613126 6 6 0 -5.625785 0.678056 1.004440 7 1 0 -1.107942 -0.508664 -0.063998 8 1 0 -5.456357 -1.425177 1.472001 9 1 0 -3.013792 -1.501424 1.073104 10 6 0 -1.377715 0.481661 0.353697 11 6 0 -2.915784 3.084345 -0.065243 12 1 0 -5.490529 2.759518 0.480136 13 1 0 -6.699494 0.713177 1.178307 14 1 0 -3.168226 3.929751 0.610069 15 16 0 -0.683109 1.776754 -0.724932 16 8 0 -1.489085 3.085975 -0.029790 17 1 0 -3.231248 3.333465 -1.101969 18 1 0 -0.863430 0.554570 1.334183 19 8 0 -1.190292 1.544015 -2.078395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393268 0.000000 3 C 2.436726 1.408925 0.000000 4 C 2.808212 2.426838 1.404743 0.000000 5 C 2.415792 2.785386 2.428772 1.406388 0.000000 6 C 1.400018 2.417878 2.813047 2.434816 1.393493 7 H 4.012825 2.644682 2.151857 3.392175 4.540252 8 H 1.088799 2.155706 3.422179 3.897007 3.403133 9 H 2.150278 1.088835 2.164949 3.413276 3.874206 10 C 3.777405 2.483788 1.490439 2.543791 3.818489 11 C 4.310842 3.838290 2.566968 1.505248 2.478907 12 H 3.401680 3.875207 3.415497 2.163973 1.089836 13 H 2.161778 3.404678 3.901306 3.420179 2.156451 14 H 4.820202 4.522035 3.351971 2.178111 2.750581 15 S 5.185152 4.061534 2.779910 3.078492 4.464236 16 O 5.126505 4.303999 2.899128 2.469120 3.730782 17 H 4.786433 4.413648 3.222759 2.162166 2.852358 18 H 4.206629 2.937508 2.136340 3.112293 4.332779 19 O 5.365043 4.377344 3.252100 3.424005 4.625837 6 7 8 9 10 6 C 0.000000 7 H 4.791740 0.000000 8 H 2.161228 4.701915 0.000000 9 H 3.402550 2.431222 2.476097 0.000000 10 C 4.302108 1.108148 4.639177 2.669630 0.000000 11 C 3.778697 4.022190 5.399391 4.725962 3.052070 12 H 2.150738 5.494012 4.300772 4.964017 4.703176 13 H 1.088262 5.856763 2.490824 4.301153 5.390261 14 H 4.094953 4.939500 5.886741 5.453064 3.893710 15 S 5.350506 2.416703 6.153274 4.405845 1.822960 16 O 4.896937 3.614951 6.192344 4.958360 2.634752 17 H 4.149936 4.510850 5.849881 5.306070 3.699639 18 H 4.775354 1.773461 5.003337 2.986525 1.109576 19 O 5.470590 2.877163 6.294500 4.746767 2.660600 11 12 13 14 15 11 C 0.000000 12 H 2.651841 0.000000 13 H 4.635225 2.477206 0.000000 14 H 1.111073 2.603731 4.810311 0.000000 15 S 2.670173 5.052653 6.399250 3.548722 0.000000 16 O 1.427141 4.046993 5.851327 1.985168 1.687270 17 H 1.111926 2.817237 4.908594 1.814002 3.009737 18 H 3.545464 5.196272 5.840299 4.150695 2.401293 19 O 3.066386 5.149327 6.453504 4.102658 1.463989 16 17 18 19 16 O 0.000000 17 H 2.060570 0.000000 18 H 2.942767 4.389038 0.000000 19 O 2.581415 2.884621 3.568127 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.958133 -0.860436 0.128996 2 6 0 1.718940 -1.443687 -0.126762 3 6 0 0.559141 -0.652374 -0.244073 4 6 0 0.662795 0.741122 -0.100103 5 6 0 1.918020 1.319764 0.159727 6 6 0 3.059590 0.528551 0.272073 7 1 0 -0.770538 -2.332924 -0.048636 8 1 0 3.846276 -1.483729 0.219508 9 1 0 1.645975 -2.524727 -0.234422 10 6 0 -0.727515 -1.342425 -0.543663 11 6 0 -0.512348 1.679116 -0.170661 12 1 0 2.000018 2.400170 0.276950 13 1 0 4.025649 0.987699 0.472640 14 1 0 -0.330696 2.516566 -0.877883 15 16 0 -2.201790 -0.385656 -0.059625 16 8 0 -1.707643 1.098770 -0.691430 17 1 0 -0.743688 2.090200 0.836251 18 1 0 -0.800977 -1.537593 -1.633466 19 8 0 -2.225347 -0.319138 1.402662 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488860 0.7369090 0.6155788 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1213498375 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\endo product min pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000073 0.000063 0.000017 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082708823E-01 A.U. after 10 cycles NFock= 9 Conv=0.81D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000339 0.000000098 0.000000014 2 6 0.000000291 0.000000048 0.000000040 3 6 0.000000010 -0.000000412 -0.000000087 4 6 -0.000000186 0.000000037 -0.000000073 5 6 0.000000223 0.000000356 -0.000000074 6 6 -0.000000048 -0.000000305 0.000000085 7 1 0.000000013 -0.000000033 -0.000000182 8 1 0.000000034 -0.000000038 0.000000034 9 1 -0.000000042 -0.000000029 -0.000000005 10 6 -0.000000132 -0.000000410 0.000001155 11 6 0.000000762 -0.000000245 -0.000000123 12 1 -0.000000016 -0.000000063 -0.000000010 13 1 -0.000000022 0.000000042 -0.000000042 14 1 -0.000000065 0.000000113 0.000000146 15 16 0.000000160 0.000000010 -0.000000842 16 8 -0.000000347 0.000000057 -0.000000366 17 1 -0.000000141 -0.000000003 -0.000000027 18 1 -0.000000137 0.000000062 -0.000000022 19 8 -0.000000017 0.000000716 0.000000377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001155 RMS 0.000000286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000965 RMS 0.000000179 Search for a local minimum. Step number 35 out of a maximum of 111 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 25 26 27 28 29 30 31 32 33 34 35 DE= -8.13D-09 DEPred=-8.22D-09 R= 9.90D-01 Trust test= 9.90D-01 RLast= 6.31D-03 DXMaxT set to 6.53D-01 ITU= 0 0 0 1 -1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00033 0.00314 0.00765 0.01818 0.01916 Eigenvalues --- 0.02024 0.02049 0.02135 0.02155 0.02197 Eigenvalues --- 0.02295 0.04940 0.05457 0.06471 0.07341 Eigenvalues --- 0.07613 0.10340 0.12260 0.12449 0.12600 Eigenvalues --- 0.13808 0.15874 0.16000 0.16008 0.16045 Eigenvalues --- 0.19420 0.20137 0.22000 0.22635 0.24171 Eigenvalues --- 0.24480 0.26916 0.33065 0.33655 0.33685 Eigenvalues --- 0.33711 0.33833 0.36019 0.36822 0.37347 Eigenvalues --- 0.37600 0.39337 0.39990 0.40830 0.41923 Eigenvalues --- 0.43016 0.45151 0.48316 0.48837 0.55227 Eigenvalues --- 0.60985 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-5.41854779D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.33170 -0.22730 -0.15214 0.03765 0.01009 Iteration 1 RMS(Cart)= 0.00002849 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63289 0.00000 0.00000 0.00000 0.00000 2.63290 R2 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R3 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R4 2.66248 0.00000 0.00000 0.00000 0.00000 2.66248 R5 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R6 2.65458 0.00000 0.00000 0.00000 0.00000 2.65458 R7 2.81652 0.00000 0.00000 0.00000 0.00000 2.81652 R8 2.65769 0.00000 0.00000 0.00000 0.00000 2.65769 R9 2.84451 0.00000 0.00000 0.00000 0.00000 2.84451 R10 2.63332 0.00000 0.00000 0.00000 0.00000 2.63332 R11 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R13 2.09410 0.00000 0.00000 0.00000 0.00000 2.09409 R14 3.44490 0.00000 0.00000 0.00000 0.00000 3.44490 R15 2.09679 0.00000 0.00000 0.00000 0.00000 2.09679 R16 2.09962 0.00000 0.00000 0.00000 0.00000 2.09962 R17 2.69691 0.00000 0.00000 0.00000 0.00000 2.69690 R18 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 R19 3.18848 0.00000 0.00000 0.00000 0.00000 3.18848 R20 2.76654 0.00000 0.00000 0.00000 0.00000 2.76654 A1 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A2 2.09569 0.00000 0.00000 0.00000 0.00000 2.09569 A3 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A4 2.10868 0.00000 0.00000 0.00000 0.00000 2.10868 A5 2.08676 0.00000 0.00000 0.00000 0.00000 2.08676 A6 2.08774 0.00000 0.00000 0.00000 0.00000 2.08774 A7 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A8 2.05707 0.00000 0.00000 0.00000 0.00000 2.05707 A9 2.14549 0.00000 -0.00001 0.00000 -0.00001 2.14548 A10 2.08626 0.00000 0.00000 0.00000 0.00000 2.08626 A11 2.16006 0.00000 0.00000 0.00000 0.00000 2.16006 A12 2.03651 0.00000 0.00000 0.00000 0.00000 2.03651 A13 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A14 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A15 2.08584 0.00000 0.00000 0.00000 0.00000 2.08584 A16 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A17 2.09642 0.00000 0.00000 0.00000 0.00000 2.09642 A18 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A19 1.93644 0.00000 0.00000 0.00000 0.00000 1.93645 A20 1.98426 0.00000 -0.00001 0.00000 -0.00001 1.98425 A21 1.91348 0.00000 0.00000 0.00000 0.00000 1.91348 A22 1.89559 0.00000 0.00000 0.00000 0.00000 1.89559 A23 1.85351 0.00000 0.00000 0.00000 0.00000 1.85352 A24 1.87503 0.00000 0.00000 0.00000 0.00000 1.87503 A25 1.95184 0.00000 0.00000 0.00000 0.00000 1.95183 A26 2.00157 0.00000 0.00000 0.00000 0.00001 2.00157 A27 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A28 1.78357 0.00000 0.00000 0.00000 0.00000 1.78357 A29 1.90897 0.00000 0.00000 0.00000 0.00000 1.90897 A30 1.88234 0.00000 0.00000 0.00000 0.00000 1.88234 A31 1.69660 0.00000 -0.00001 0.00000 -0.00001 1.69659 A32 1.87766 0.00000 0.00000 0.00000 0.00001 1.87767 A33 1.91639 0.00000 0.00000 0.00000 0.00000 1.91639 A34 2.05603 0.00000 0.00000 0.00000 0.00000 2.05603 D1 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D2 -3.13877 0.00000 0.00000 0.00000 0.00000 -3.13877 D3 3.13923 0.00000 0.00000 0.00000 0.00000 3.13924 D4 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D5 0.00186 0.00000 0.00000 0.00000 0.00000 0.00186 D6 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D7 -3.13762 0.00000 0.00000 0.00000 0.00000 -3.13762 D8 0.00131 0.00000 0.00000 0.00000 0.00000 0.00131 D9 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D10 3.12195 0.00000 0.00000 0.00000 0.00000 3.12195 D11 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D12 -0.02270 0.00000 0.00000 0.00000 0.00000 -0.02270 D13 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D14 -3.11340 0.00000 0.00000 0.00000 0.00000 -3.11340 D15 -3.12240 0.00000 0.00000 0.00000 0.00000 -3.12240 D16 0.04902 0.00000 0.00000 0.00000 0.00000 0.04902 D17 0.61502 0.00000 -0.00004 0.00000 -0.00004 0.61498 D18 2.75760 0.00000 -0.00004 0.00000 -0.00004 2.75755 D19 -1.42673 0.00000 -0.00005 0.00000 -0.00005 -1.42678 D20 -2.54714 0.00000 -0.00004 0.00000 -0.00004 -2.54718 D21 -0.40456 0.00000 -0.00004 0.00000 -0.00005 -0.40461 D22 1.69429 0.00000 -0.00005 0.00000 -0.00005 1.69424 D23 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D24 -3.13606 0.00000 0.00000 0.00000 0.00000 -3.13606 D25 3.11714 0.00000 0.00000 0.00000 0.00000 3.11714 D26 -0.02222 0.00000 0.00000 0.00000 0.00000 -0.02222 D27 -2.25513 0.00000 0.00003 0.00001 0.00004 -2.25509 D28 -0.23489 0.00000 0.00004 0.00001 0.00004 -0.23485 D29 1.89696 0.00000 0.00003 0.00001 0.00004 1.89700 D30 0.91551 0.00000 0.00004 0.00000 0.00004 0.91555 D31 2.93575 0.00000 0.00004 0.00001 0.00004 2.93579 D32 -1.21559 0.00000 0.00003 0.00001 0.00004 -1.21554 D33 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D34 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D35 3.13596 0.00000 0.00000 0.00000 0.00000 3.13596 D36 -0.00297 0.00000 0.00000 0.00000 0.00000 -0.00297 D37 0.79641 0.00000 0.00004 0.00000 0.00004 0.79645 D38 -1.18401 0.00000 0.00004 0.00000 0.00005 -1.18397 D39 2.96127 0.00000 0.00004 0.00000 0.00004 2.96131 D40 0.98085 0.00000 0.00004 0.00000 0.00005 0.98089 D41 -1.32401 0.00000 0.00005 0.00000 0.00005 -1.32396 D42 2.97876 0.00000 0.00005 0.00000 0.00005 2.97881 D43 0.84761 0.00000 -0.00003 -0.00001 -0.00004 0.84758 D44 2.96292 0.00000 -0.00003 -0.00001 -0.00004 2.96288 D45 -1.30923 0.00000 -0.00003 -0.00001 -0.00004 -1.30927 D46 -1.06453 0.00000 -0.00001 0.00000 0.00000 -1.06454 D47 0.88436 0.00000 -0.00001 0.00000 0.00000 0.88435 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000119 0.001800 YES RMS Displacement 0.000028 0.001200 YES Predicted change in Energy=-1.376870D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4089 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4047 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4904 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4064 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5052 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3935 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0898 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0883 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1081 -DE/DX = 0.0 ! ! R14 R(10,15) 1.823 -DE/DX = 0.0 ! ! R15 R(10,18) 1.1096 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1111 -DE/DX = 0.0 ! ! R17 R(11,16) 1.4271 -DE/DX = 0.0 ! ! R18 R(11,17) 1.1119 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6873 -DE/DX = 0.0 ! ! R20 R(15,19) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9033 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0741 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0225 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8183 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5627 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.6188 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2008 -DE/DX = 0.0 ! ! A8 A(2,3,10) 117.8613 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.9275 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5337 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.7624 -DE/DX = 0.0 ! ! A12 A(5,4,11) 116.6833 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8269 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6633 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5096 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7167 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.1159 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.1672 -DE/DX = 0.0 ! ! A19 A(3,10,7) 110.95 -DE/DX = 0.0 ! ! A20 A(3,10,15) 113.6898 -DE/DX = 0.0 ! ! A21 A(3,10,18) 109.6344 -DE/DX = 0.0 ! ! A22 A(7,10,15) 108.6092 -DE/DX = 0.0 ! ! A23 A(7,10,18) 106.1984 -DE/DX = 0.0 ! ! A24 A(15,10,18) 107.4315 -DE/DX = 0.0 ! ! A25 A(4,11,14) 111.8319 -DE/DX = 0.0 ! ! A26 A(4,11,16) 114.6813 -DE/DX = 0.0 ! ! A27 A(4,11,17) 110.5093 -DE/DX = 0.0 ! ! A28 A(14,11,16) 102.1908 -DE/DX = 0.0 ! ! A29 A(14,11,17) 109.3758 -DE/DX = 0.0 ! ! A30 A(16,11,17) 107.8501 -DE/DX = 0.0 ! ! A31 A(10,15,16) 97.2079 -DE/DX = 0.0 ! ! A32 A(10,15,19) 107.5822 -DE/DX = 0.0 ! ! A33 A(16,15,19) 109.8012 -DE/DX = 0.0 ! ! A34 A(11,16,15) 117.8016 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0136 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.8385 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.8649 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.04 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1063 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.9536 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7723 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.0751 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0079 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 178.8747 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.8327 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -1.3004 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0939 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -178.3847 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -178.9004 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 2.8088 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 35.2382 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) 157.9987 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -81.7458 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -145.9402 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) -23.1797 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 97.0758 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.189 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.6831 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 178.5987 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -1.2734 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -129.2093 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) -13.4584 -DE/DX = 0.0 ! ! D29 D(3,4,11,17) 108.6878 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 52.4551 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) 168.2059 -DE/DX = 0.0 ! ! D32 D(5,4,11,17) -69.6479 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.195 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.9578 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.6773 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.17 -DE/DX = 0.0 ! ! D37 D(3,10,15,16) 45.6308 -DE/DX = 0.0 ! ! D38 D(3,10,15,19) -67.8389 -DE/DX = 0.0 ! ! D39 D(7,10,15,16) 169.668 -DE/DX = 0.0 ! ! D40 D(7,10,15,19) 56.1983 -DE/DX = 0.0 ! ! D41 D(18,10,15,16) -75.8601 -DE/DX = 0.0 ! ! D42 D(18,10,15,19) 170.6702 -DE/DX = 0.0 ! ! D43 D(4,11,16,15) 48.5648 -DE/DX = 0.0 ! ! D44 D(14,11,16,15) 169.7628 -DE/DX = 0.0 ! ! D45 D(17,11,16,15) -75.0135 -DE/DX = 0.0 ! ! D46 D(10,15,16,11) -60.9933 -DE/DX = 0.0 ! ! D47 D(19,15,16,11) 50.6699 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.926295 -0.523342 1.169991 2 6 0 -3.551855 -0.563496 0.945272 3 6 0 -2.850769 0.593364 0.551288 4 6 0 -3.554259 1.797912 0.385547 5 6 0 -4.941800 1.827342 0.613126 6 6 0 -5.625785 0.678056 1.004440 7 1 0 -1.107942 -0.508664 -0.063998 8 1 0 -5.456357 -1.425177 1.472001 9 1 0 -3.013792 -1.501424 1.073104 10 6 0 -1.377715 0.481661 0.353697 11 6 0 -2.915784 3.084345 -0.065243 12 1 0 -5.490529 2.759518 0.480136 13 1 0 -6.699494 0.713177 1.178307 14 1 0 -3.168226 3.929751 0.610069 15 16 0 -0.683109 1.776754 -0.724932 16 8 0 -1.489085 3.085975 -0.029790 17 1 0 -3.231248 3.333465 -1.101969 18 1 0 -0.863430 0.554570 1.334183 19 8 0 -1.190292 1.544015 -2.078395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393268 0.000000 3 C 2.436726 1.408925 0.000000 4 C 2.808212 2.426838 1.404743 0.000000 5 C 2.415792 2.785386 2.428772 1.406388 0.000000 6 C 1.400018 2.417878 2.813047 2.434816 1.393493 7 H 4.012825 2.644682 2.151857 3.392175 4.540252 8 H 1.088799 2.155706 3.422179 3.897007 3.403133 9 H 2.150278 1.088835 2.164949 3.413276 3.874206 10 C 3.777405 2.483788 1.490439 2.543791 3.818489 11 C 4.310842 3.838290 2.566968 1.505248 2.478907 12 H 3.401680 3.875207 3.415497 2.163973 1.089836 13 H 2.161778 3.404678 3.901306 3.420179 2.156451 14 H 4.820202 4.522035 3.351971 2.178111 2.750581 15 S 5.185152 4.061534 2.779910 3.078492 4.464236 16 O 5.126505 4.303999 2.899128 2.469120 3.730782 17 H 4.786433 4.413648 3.222759 2.162166 2.852358 18 H 4.206629 2.937508 2.136340 3.112293 4.332779 19 O 5.365043 4.377344 3.252100 3.424005 4.625837 6 7 8 9 10 6 C 0.000000 7 H 4.791740 0.000000 8 H 2.161228 4.701915 0.000000 9 H 3.402550 2.431222 2.476097 0.000000 10 C 4.302108 1.108148 4.639177 2.669630 0.000000 11 C 3.778697 4.022190 5.399391 4.725962 3.052070 12 H 2.150738 5.494012 4.300772 4.964017 4.703176 13 H 1.088262 5.856763 2.490824 4.301153 5.390261 14 H 4.094953 4.939500 5.886741 5.453064 3.893710 15 S 5.350506 2.416703 6.153274 4.405845 1.822960 16 O 4.896937 3.614951 6.192344 4.958360 2.634752 17 H 4.149936 4.510850 5.849881 5.306070 3.699639 18 H 4.775354 1.773461 5.003337 2.986525 1.109576 19 O 5.470590 2.877163 6.294500 4.746767 2.660600 11 12 13 14 15 11 C 0.000000 12 H 2.651841 0.000000 13 H 4.635225 2.477206 0.000000 14 H 1.111073 2.603731 4.810311 0.000000 15 S 2.670173 5.052653 6.399250 3.548722 0.000000 16 O 1.427141 4.046993 5.851327 1.985168 1.687270 17 H 1.111926 2.817237 4.908594 1.814002 3.009737 18 H 3.545464 5.196272 5.840299 4.150695 2.401293 19 O 3.066386 5.149327 6.453504 4.102658 1.463989 16 17 18 19 16 O 0.000000 17 H 2.060570 0.000000 18 H 2.942767 4.389038 0.000000 19 O 2.581415 2.884621 3.568127 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.958133 -0.860436 0.128996 2 6 0 1.718940 -1.443687 -0.126762 3 6 0 0.559141 -0.652374 -0.244073 4 6 0 0.662795 0.741122 -0.100103 5 6 0 1.918020 1.319764 0.159727 6 6 0 3.059590 0.528551 0.272073 7 1 0 -0.770538 -2.332924 -0.048636 8 1 0 3.846276 -1.483729 0.219508 9 1 0 1.645975 -2.524727 -0.234422 10 6 0 -0.727515 -1.342425 -0.543663 11 6 0 -0.512348 1.679116 -0.170661 12 1 0 2.000018 2.400170 0.276950 13 1 0 4.025649 0.987699 0.472640 14 1 0 -0.330696 2.516566 -0.877883 15 16 0 -2.201790 -0.385656 -0.059625 16 8 0 -1.707643 1.098770 -0.691430 17 1 0 -0.743688 2.090200 0.836251 18 1 0 -0.800977 -1.537593 -1.633466 19 8 0 -2.225347 -0.319138 1.402662 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488860 0.7369090 0.6155788 ********************************************************************** 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 -- -1.16460 -1.10358 -1.06584 -1.00318 -0.98080 Alpha occ. eigenvalues -- -0.92041 -0.86108 -0.81017 -0.78518 -0.70603 Alpha occ. eigenvalues -- -0.64944 -0.61641 -0.59020 -0.58772 -0.57237 Alpha occ. eigenvalues -- -0.54548 -0.53534 -0.52653 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47461 -0.46803 -0.45090 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32888 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01027 0.02676 0.04946 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12330 0.13721 0.16166 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17826 0.18008 0.18554 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20222 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21087 0.21695 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22876 0.23400 0.26677 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16460 -1.10358 -1.06584 -1.00318 -0.98080 1 1 C 1S 0.02549 0.32914 -0.16876 -0.08300 0.39494 2 1PX -0.01644 -0.10607 0.03765 -0.05667 -0.02486 3 1PY 0.00578 0.07175 -0.02726 -0.10689 0.01217 4 1PZ -0.00192 -0.01120 0.00360 -0.01928 -0.00332 5 2 C 1S 0.05637 0.33988 -0.14658 0.22394 0.23065 6 1PX -0.02783 0.00078 -0.02545 -0.14495 0.14621 7 1PY 0.02135 0.12817 -0.03651 -0.00813 0.01163 8 1PZ -0.00120 0.01065 -0.00838 -0.02598 0.02453 9 3 C 1S 0.15950 0.36005 -0.04330 0.37760 -0.14114 10 1PX -0.05298 0.10717 -0.06752 -0.08011 0.09555 11 1PY 0.01737 0.05705 0.05007 -0.14387 -0.13097 12 1PZ 0.00121 0.01813 -0.01157 -0.03330 0.00315 13 4 C 1S 0.13477 0.37699 0.08383 -0.08709 -0.40042 14 1PX -0.04686 0.08872 -0.12518 -0.08309 0.03698 15 1PY -0.02768 -0.06023 0.06366 -0.18458 -0.07268 16 1PZ -0.00421 0.00773 -0.01762 -0.03348 -0.00507 17 5 C 1S 0.04278 0.35051 -0.06851 -0.31489 -0.17515 18 1PX -0.02222 -0.02265 -0.05803 -0.03073 0.18249 19 1PY -0.01752 -0.12442 0.04708 0.02036 -0.03979 20 1PZ -0.00426 -0.01578 -0.00582 -0.00341 0.02524 21 6 C 1S 0.02332 0.33001 -0.15140 -0.27942 0.21817 22 1PX -0.01519 -0.11705 0.02940 0.05482 0.04725 23 1PY -0.00478 -0.05079 0.03495 -0.03732 -0.14177 24 1PZ -0.00272 -0.02392 0.00789 0.00546 -0.00560 25 7 H 1S 0.08059 0.03205 -0.02511 0.19624 -0.03724 26 8 H 1S 0.00508 0.09403 -0.05572 -0.03070 0.16652 27 9 H 1S 0.01986 0.09966 -0.04914 0.11596 0.09271 28 10 C 1S 0.22075 0.08679 -0.01499 0.45338 -0.10457 29 1PX -0.04334 0.08733 0.00319 0.09113 -0.03331 30 1PY 0.07359 0.02219 0.02649 0.01805 -0.02466 31 1PZ 0.04484 -0.00091 -0.02278 0.00235 -0.01044 32 11 C 1S 0.15978 0.14895 0.36706 -0.17340 -0.25619 33 1PX -0.05354 0.05719 -0.13875 -0.00996 -0.20522 34 1PY -0.07904 -0.04148 -0.08325 -0.02404 -0.00148 35 1PZ -0.00715 -0.00313 -0.06323 -0.00164 -0.04563 36 12 H 1S 0.01292 0.10546 -0.00933 -0.13637 -0.09344 37 13 H 1S 0.00438 0.09409 -0.04934 -0.11147 0.08985 38 14 H 1S 0.04352 0.05950 0.13819 -0.08631 -0.11714 39 15 S 1S 0.57491 -0.13887 -0.09914 0.05085 0.06385 40 1PX 0.13582 0.02084 0.06352 0.10846 -0.00646 41 1PY 0.07366 -0.00674 0.12814 -0.07535 0.11864 42 1PZ 0.20565 -0.10462 -0.20834 -0.14425 -0.06385 43 1D 0 0.05185 -0.02764 -0.05178 -0.03489 -0.00943 44 1D+1 -0.01471 0.00182 -0.00188 -0.00672 -0.00253 45 1D-1 -0.00300 0.00013 -0.01003 -0.00016 -0.01585 46 1D+2 -0.00666 0.00362 -0.00978 0.00604 -0.01817 47 1D-2 0.00050 0.00047 0.01510 -0.01483 0.01173 48 16 O 1S 0.31772 0.03109 0.63197 -0.07075 0.41984 49 1PX 0.04865 0.05272 0.17327 -0.04224 -0.06533 50 1PY -0.10246 0.02505 0.02510 -0.06976 -0.07063 51 1PZ 0.11085 -0.00210 0.09455 -0.03233 0.02647 52 17 H 1S 0.06370 0.05322 0.13146 -0.08097 -0.11105 53 18 H 1S 0.07418 0.03835 0.00243 0.19829 -0.03806 54 19 O 1S 0.47690 -0.21008 -0.35816 -0.24802 -0.06459 55 1PX 0.03153 0.00182 0.00813 0.01972 -0.00555 56 1PY -0.00256 0.00492 0.03218 -0.01376 0.02038 57 1PZ -0.27574 0.09664 0.13306 0.05797 0.00459 6 7 8 9 10 O O O O O Eigenvalues -- -0.92041 -0.86108 -0.81017 -0.78518 -0.70603 1 1 C 1S 0.15429 0.27743 0.24153 -0.07830 0.20995 2 1PX -0.10784 0.12866 0.00819 -0.17043 0.08503 3 1PY -0.17452 0.04812 -0.11566 -0.22936 -0.11944 4 1PZ -0.03354 0.02523 -0.00830 -0.04832 -0.00195 5 2 C 1S 0.35179 -0.09067 -0.01121 0.33027 -0.15382 6 1PX 0.04402 0.14606 0.23188 0.05520 0.21926 7 1PY 0.00383 -0.06534 0.01934 -0.17904 -0.00435 8 1PZ 0.00778 0.01799 0.04311 -0.00649 0.02356 9 3 C 1S 0.09518 -0.20257 -0.15167 -0.24696 -0.13559 10 1PX 0.15673 -0.17951 0.01729 0.10857 -0.12449 11 1PY -0.02405 -0.10236 0.20917 -0.26028 0.11078 12 1PZ 0.02598 -0.03983 0.03573 -0.00274 -0.04648 13 4 C 1S 0.03930 -0.16139 0.23351 -0.15099 0.17305 14 1PX -0.12423 -0.18606 -0.04464 0.16050 0.14675 15 1PY -0.01200 0.16723 0.06164 0.30385 0.07639 16 1PZ -0.02026 -0.01270 0.01568 0.05687 -0.00955 17 5 C 1S -0.30935 -0.14311 -0.11101 0.32576 0.10962 18 1PX -0.13414 0.09448 -0.22511 -0.03826 -0.24275 19 1PY 0.01748 0.04456 -0.01649 0.17714 0.00787 20 1PZ -0.01978 0.02020 -0.03305 0.01074 -0.05329 21 6 C 1S -0.30395 0.20405 -0.19990 -0.18958 -0.19939 22 1PX 0.04543 0.12795 0.01362 -0.14635 -0.07446 23 1PY -0.14226 -0.12138 -0.18579 0.18246 -0.14807 24 1PZ -0.00549 0.00977 -0.01321 -0.00669 -0.03108 25 7 H 1S -0.10371 0.16862 -0.11287 0.09998 0.15514 26 8 H 1S 0.07444 0.17057 0.15002 -0.04169 0.18230 27 9 H 1S 0.15436 -0.00736 -0.02922 0.25346 -0.07626 28 10 C 1S -0.26760 0.31440 -0.13767 0.06769 0.23353 29 1PX 0.10363 -0.08409 -0.19903 -0.10282 -0.03270 30 1PY -0.01933 -0.06456 0.11162 -0.13226 -0.14136 31 1PZ 0.02040 -0.02009 0.01179 -0.01814 -0.11082 32 11 C 1S 0.26723 0.36153 0.00287 0.05394 -0.19463 33 1PX -0.02468 0.00764 0.20670 0.02033 0.03694 34 1PY 0.02920 0.09682 -0.06650 0.12562 -0.10098 35 1PZ -0.01279 0.00908 0.09355 0.02364 -0.12234 36 12 H 1S -0.13637 -0.03096 -0.07229 0.25043 0.03925 37 13 H 1S -0.14866 0.12897 -0.12958 -0.11679 -0.17517 38 14 H 1S 0.12794 0.19476 -0.03868 0.07556 -0.08693 39 15 S 1S -0.23112 0.01714 0.36661 0.12660 -0.26999 40 1PX -0.10939 0.07922 0.05871 -0.00422 0.01585 41 1PY 0.00999 -0.18427 0.05599 -0.02314 -0.07833 42 1PZ 0.17816 -0.00187 -0.13372 -0.03991 -0.01467 43 1D 0 0.03624 -0.00858 -0.02632 -0.00560 0.00675 44 1D+1 0.01157 -0.00263 -0.00681 -0.00200 -0.00784 45 1D-1 0.01083 0.02524 -0.01419 -0.00082 -0.00018 46 1D+2 0.00790 0.02107 -0.01238 -0.00873 0.00270 47 1D-2 0.01016 -0.02358 0.00515 -0.00659 -0.01474 48 16 O 1S -0.05567 -0.26160 -0.17264 0.02039 0.22707 49 1PX 0.13415 0.17680 -0.12975 -0.05775 -0.00496 50 1PY 0.18882 0.14537 -0.27958 -0.01302 0.07407 51 1PZ 0.02184 0.01936 0.03755 0.00462 -0.16487 52 17 H 1S 0.11734 0.17854 0.01148 0.06189 -0.18262 53 18 H 1S -0.13193 0.16040 -0.07205 0.05885 0.19162 54 19 O 1S 0.29070 -0.06046 -0.34085 -0.09745 0.30246 55 1PX -0.02054 0.02327 0.01834 -0.00438 -0.00856 56 1PY 0.00571 -0.03953 0.01441 -0.01008 -0.03457 57 1PZ -0.00463 0.00240 -0.09483 -0.03717 0.17966 11 12 13 14 15 O O O O O Eigenvalues -- -0.64944 -0.61641 -0.59020 -0.58772 -0.57237 1 1 C 1S -0.03273 -0.00295 0.07371 0.14172 -0.09297 2 1PX -0.24330 0.02478 -0.11963 0.30306 0.07662 3 1PY 0.12541 -0.26025 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25 7 H 1S 0.80711 26 8 H 1S 0.85440 27 9 H 1S 0.84793 28 10 C 1S 1.13369 29 1PX 1.11263 30 1PY 1.16922 31 1PZ 1.19145 32 11 C 1S 1.09746 33 1PX 0.82940 34 1PY 0.99123 35 1PZ 1.10134 36 12 H 1S 0.85236 37 13 H 1S 0.85082 38 14 H 1S 0.84478 39 15 S 1S 1.83090 40 1PX 1.04357 41 1PY 0.76784 42 1PZ 0.78735 43 1D 0 0.08238 44 1D+1 0.10892 45 1D-1 0.10133 46 1D+2 0.02250 47 1D-2 0.03926 48 16 O 1S 1.86811 49 1PX 1.47873 50 1PY 1.52045 51 1PZ 1.70496 52 17 H 1S 0.85290 53 18 H 1S 0.80516 54 19 O 1S 1.88525 55 1PX 1.77374 56 1PY 1.70567 57 1PZ 1.32694 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119036 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201231 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896934 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092856 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142137 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158020 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.807115 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854401 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847928 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.606983 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019427 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852360 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 0.850818 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.844778 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.784071 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.572246 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.852899 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.805162 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 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 H 0.000000 18 H 0.000000 19 O 6.691599 Mulliken charges: 1 1 C -0.119036 2 C -0.201231 3 C 0.103066 4 C -0.092856 5 C -0.142137 6 C -0.158020 7 H 0.192885 8 H 0.145599 9 H 0.152072 10 C -0.606983 11 C -0.019427 12 H 0.147640 13 H 0.149182 14 H 0.155222 15 S 1.215929 16 O -0.572246 17 H 0.147101 18 H 0.194838 19 O -0.691599 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026563 2 C -0.049159 3 C 0.103066 4 C -0.092856 5 C 0.005503 6 C -0.008838 10 C -0.219260 11 C 0.282897 15 S 1.215929 16 O -0.572246 19 O -0.691599 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4435 Y= -0.9231 Z= -2.6668 Tot= 3.1698 N-N= 3.431213498375D+02 E-N=-6.145732824463D+02 KE=-3.440782319640D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164596 -0.938722 2 O -1.103580 -1.088997 3 O -1.065838 -0.917331 4 O -1.003184 -0.996258 5 O -0.980802 -0.942772 6 O -0.920410 -0.884442 7 O -0.861085 -0.837749 8 O -0.810166 -0.726937 9 O -0.785182 -0.775390 10 O -0.706027 -0.673632 11 O -0.649443 -0.581837 12 O -0.616406 -0.549624 13 O -0.590198 -0.545429 14 O -0.587718 -0.554685 15 O -0.572372 -0.572009 16 O -0.545478 -0.494929 17 O -0.535337 -0.463282 18 O -0.526534 -0.505371 19 O -0.515151 -0.451745 20 O -0.487802 -0.437013 21 O -0.474611 -0.430484 22 O -0.468027 -0.415064 23 O -0.450896 -0.407657 24 O -0.445698 -0.378280 25 O -0.409662 -0.292053 26 O -0.396680 -0.290057 27 O -0.359022 -0.392927 28 O -0.348017 -0.387023 29 O -0.328884 -0.272211 30 V 0.004048 -0.286036 31 V 0.005494 -0.279952 32 V 0.010273 -0.112227 33 V 0.026763 -0.144404 34 V 0.049460 -0.127060 35 V 0.090076 -0.244024 36 V 0.111616 -0.130444 37 V 0.123300 -0.211526 38 V 0.137213 -0.203383 39 V 0.161658 -0.226155 40 V 0.170549 -0.208479 41 V 0.174432 -0.172425 42 V 0.178256 -0.223052 43 V 0.180083 -0.226352 44 V 0.185541 -0.201725 45 V 0.192960 -0.249418 46 V 0.200421 -0.249347 47 V 0.202216 -0.237146 48 V 0.206771 -0.196561 49 V 0.209259 -0.238042 50 V 0.210870 -0.180466 51 V 0.216955 -0.144554 52 V 0.220319 -0.229989 53 V 0.222539 -0.228569 54 V 0.226300 -0.190817 55 V 0.228761 -0.122968 56 V 0.233999 -0.106275 57 V 0.266773 -0.032232 Total kinetic energy from orbitals=-3.440782319640D+01 1|1| IMPERIAL COLLEGE-CHWS-270|FOpt|RPM6|ZDO|C8H8O2S1|AS6115|22-Feb-20 18|0||# opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=full||endo product min pm6||0,1|C,-4.9262945448,-0.523341739,1.16 9990792|C,-3.5518549896,-0.5634960666,0.9452717413|C,-2.8507689282,0.5 933639175,0.5512879089|C,-3.5542585205,1.7979118221,0.3855468147|C,-4. 9417995333,1.8273418699,0.613126017|C,-5.6257847014,0.6780556673,1.004 440384|H,-1.1079419365,-0.5086643172,-0.0639984194|H,-5.4563573547,-1. 4251773172,1.472000996|H,-3.013792252,-1.5014235263,1.0731042647|C,-1. 3777146227,0.4816614342,0.3536968117|C,-2.9157843377,3.084345293,-0.06 52430177|H,-5.4905288463,2.7595183222,0.4801364982|H,-6.6994937492,0.7 131773037,1.1783073041|H,-3.1682260882,3.9297506025,0.6100691714|S,-0. 6831090834,1.7767540854,-0.7249324578|O,-1.4890849992,3.085975208,-0.0 29790039|H,-3.2312477456,3.3334646812,-1.1019693503|H,-0.8634296131,0. 554569825,1.3341829757|O,-1.1902917034,1.5440145844,-2.0783951656||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-0.0780083|RMSD=8.127e-009|RMSF=2.8 63e-007|Dipole=0.0253128,-0.3159497,1.2061548|PG=C01 [X(C8H8O2S1)]||@ I SUPPOSE A BABY LLAMA HAS A MMAMA AND A PPOPA. -- RICHARD AMOUR Job cpu time: 0 days 0 hours 1 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 13:17:40 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: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\endo product min pm6.chk" -------------------- endo product min pm6 -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.9262945448,-0.523341739,1.169990792 C,0,-3.5518549896,-0.5634960666,0.9452717413 C,0,-2.8507689282,0.5933639175,0.5512879089 C,0,-3.5542585205,1.7979118221,0.3855468147 C,0,-4.9417995333,1.8273418699,0.613126017 C,0,-5.6257847014,0.6780556673,1.004440384 H,0,-1.1079419365,-0.5086643172,-0.0639984194 H,0,-5.4563573547,-1.4251773172,1.472000996 H,0,-3.013792252,-1.5014235263,1.0731042647 C,0,-1.3777146227,0.4816614342,0.3536968117 C,0,-2.9157843377,3.084345293,-0.0652430177 H,0,-5.4905288463,2.7595183222,0.4801364982 H,0,-6.6994937492,0.7131773037,1.1783073041 H,0,-3.1682260882,3.9297506025,0.6100691714 S,0,-0.6831090834,1.7767540854,-0.7249324578 O,0,-1.4890849992,3.085975208,-0.029790039 H,0,-3.2312477456,3.3334646812,-1.1019693503 H,0,-0.8634296131,0.554569825,1.3341829757 O,0,-1.1902917034,1.5440145844,-2.0783951656 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0888 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4089 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0888 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4047 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4904 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4064 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5052 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3935 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0898 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0883 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1081 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.823 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.1096 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1111 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.4271 calculate D2E/DX2 analytically ! ! R18 R(11,17) 1.1119 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.6873 calculate D2E/DX2 analytically ! ! R20 R(15,19) 1.464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9033 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.0741 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.0225 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.8183 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.5627 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.6188 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.2008 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 117.8613 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 122.9275 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.5337 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 123.7624 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 116.6833 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.8269 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.6633 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.5096 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.7167 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.1159 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.1672 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 110.95 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 113.6898 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 109.6344 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 108.6092 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 106.1984 calculate D2E/DX2 analytically ! ! A24 A(15,10,18) 107.4315 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 111.8319 calculate D2E/DX2 analytically ! ! A26 A(4,11,16) 114.6813 calculate D2E/DX2 analytically ! ! A27 A(4,11,17) 110.5093 calculate D2E/DX2 analytically ! ! A28 A(14,11,16) 102.1908 calculate D2E/DX2 analytically ! ! A29 A(14,11,17) 109.3758 calculate D2E/DX2 analytically ! ! A30 A(16,11,17) 107.8501 calculate D2E/DX2 analytically ! ! A31 A(10,15,16) 97.2079 calculate D2E/DX2 analytically ! ! A32 A(10,15,19) 107.5822 calculate D2E/DX2 analytically ! ! A33 A(16,15,19) 109.8012 calculate D2E/DX2 analytically ! ! A34 A(11,16,15) 117.8016 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0136 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.8385 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.8649 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.04 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.1063 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.9536 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7723 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.0751 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0079 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 178.8747 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.8327 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -1.3004 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0939 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -178.3847 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -178.9004 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 2.8088 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 35.2382 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) 157.9987 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) -81.7458 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -145.9402 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) -23.1797 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) 97.0758 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.189 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.6831 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 178.5987 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -1.2734 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -129.2093 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) -13.4584 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,17) 108.6878 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 52.4551 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,16) 168.2059 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,17) -69.6479 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.195 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) 179.9578 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.6773 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.17 calculate D2E/DX2 analytically ! ! D37 D(3,10,15,16) 45.6308 calculate D2E/DX2 analytically ! ! D38 D(3,10,15,19) -67.8389 calculate D2E/DX2 analytically ! ! D39 D(7,10,15,16) 169.668 calculate D2E/DX2 analytically ! ! D40 D(7,10,15,19) 56.1983 calculate D2E/DX2 analytically ! ! D41 D(18,10,15,16) -75.8601 calculate D2E/DX2 analytically ! ! D42 D(18,10,15,19) 170.6702 calculate D2E/DX2 analytically ! ! D43 D(4,11,16,15) 48.5648 calculate D2E/DX2 analytically ! ! D44 D(14,11,16,15) 169.7628 calculate D2E/DX2 analytically ! ! D45 D(17,11,16,15) -75.0135 calculate D2E/DX2 analytically ! ! D46 D(10,15,16,11) -60.9933 calculate D2E/DX2 analytically ! ! D47 D(19,15,16,11) 50.6699 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 -4.926295 -0.523342 1.169991 2 6 0 -3.551855 -0.563496 0.945272 3 6 0 -2.850769 0.593364 0.551288 4 6 0 -3.554259 1.797912 0.385547 5 6 0 -4.941800 1.827342 0.613126 6 6 0 -5.625785 0.678056 1.004440 7 1 0 -1.107942 -0.508664 -0.063998 8 1 0 -5.456357 -1.425177 1.472001 9 1 0 -3.013792 -1.501424 1.073104 10 6 0 -1.377715 0.481661 0.353697 11 6 0 -2.915784 3.084345 -0.065243 12 1 0 -5.490529 2.759518 0.480136 13 1 0 -6.699494 0.713177 1.178307 14 1 0 -3.168226 3.929751 0.610069 15 16 0 -0.683109 1.776754 -0.724932 16 8 0 -1.489085 3.085975 -0.029790 17 1 0 -3.231248 3.333465 -1.101969 18 1 0 -0.863430 0.554570 1.334183 19 8 0 -1.190292 1.544015 -2.078395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393268 0.000000 3 C 2.436726 1.408925 0.000000 4 C 2.808212 2.426838 1.404743 0.000000 5 C 2.415792 2.785386 2.428772 1.406388 0.000000 6 C 1.400018 2.417878 2.813047 2.434816 1.393493 7 H 4.012825 2.644682 2.151857 3.392175 4.540252 8 H 1.088799 2.155706 3.422179 3.897007 3.403133 9 H 2.150278 1.088835 2.164949 3.413276 3.874206 10 C 3.777405 2.483788 1.490439 2.543791 3.818489 11 C 4.310842 3.838290 2.566968 1.505248 2.478907 12 H 3.401680 3.875207 3.415497 2.163973 1.089836 13 H 2.161778 3.404678 3.901306 3.420179 2.156451 14 H 4.820202 4.522035 3.351971 2.178111 2.750581 15 S 5.185152 4.061534 2.779910 3.078492 4.464236 16 O 5.126505 4.303999 2.899128 2.469120 3.730782 17 H 4.786433 4.413648 3.222759 2.162166 2.852358 18 H 4.206629 2.937508 2.136340 3.112293 4.332779 19 O 5.365043 4.377344 3.252100 3.424005 4.625837 6 7 8 9 10 6 C 0.000000 7 H 4.791740 0.000000 8 H 2.161228 4.701915 0.000000 9 H 3.402550 2.431222 2.476097 0.000000 10 C 4.302108 1.108148 4.639177 2.669630 0.000000 11 C 3.778697 4.022190 5.399391 4.725962 3.052070 12 H 2.150738 5.494012 4.300772 4.964017 4.703176 13 H 1.088262 5.856763 2.490824 4.301153 5.390261 14 H 4.094953 4.939500 5.886741 5.453064 3.893710 15 S 5.350506 2.416703 6.153274 4.405845 1.822960 16 O 4.896937 3.614951 6.192344 4.958360 2.634752 17 H 4.149936 4.510850 5.849881 5.306070 3.699639 18 H 4.775354 1.773461 5.003337 2.986525 1.109576 19 O 5.470590 2.877163 6.294500 4.746767 2.660600 11 12 13 14 15 11 C 0.000000 12 H 2.651841 0.000000 13 H 4.635225 2.477206 0.000000 14 H 1.111073 2.603731 4.810311 0.000000 15 S 2.670173 5.052653 6.399250 3.548722 0.000000 16 O 1.427141 4.046993 5.851327 1.985168 1.687270 17 H 1.111926 2.817237 4.908594 1.814002 3.009737 18 H 3.545464 5.196272 5.840299 4.150695 2.401293 19 O 3.066386 5.149327 6.453504 4.102658 1.463989 16 17 18 19 16 O 0.000000 17 H 2.060570 0.000000 18 H 2.942767 4.389038 0.000000 19 O 2.581415 2.884621 3.568127 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.958133 -0.860436 0.128996 2 6 0 1.718940 -1.443687 -0.126762 3 6 0 0.559141 -0.652374 -0.244073 4 6 0 0.662795 0.741122 -0.100103 5 6 0 1.918020 1.319764 0.159727 6 6 0 3.059590 0.528551 0.272073 7 1 0 -0.770538 -2.332924 -0.048636 8 1 0 3.846276 -1.483729 0.219508 9 1 0 1.645975 -2.524727 -0.234422 10 6 0 -0.727515 -1.342425 -0.543663 11 6 0 -0.512348 1.679116 -0.170661 12 1 0 2.000018 2.400170 0.276950 13 1 0 4.025649 0.987699 0.472640 14 1 0 -0.330696 2.516566 -0.877883 15 16 0 -2.201790 -0.385656 -0.059625 16 8 0 -1.707643 1.098770 -0.691430 17 1 0 -0.743688 2.090200 0.836251 18 1 0 -0.800977 -1.537593 -1.633466 19 8 0 -2.225347 -0.319138 1.402662 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488860 0.7369090 0.6155788 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.590061558087 -1.625988680197 0.243767327850 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 3.248325143738 -2.728173935578 -0.239546107784 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.056624158461 -1.232808960024 -0.461230372459 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.252500497393 1.400517510439 -0.189166993716 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.624532352100 2.493992311320 0.301840783311 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.781786584164 0.998816171349 0.514144147315 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 -1.456105679212 -4.408587255683 -0.091907997913 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 7.268408804185 -2.803840899493 0.414809658991 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 3.110441553023 -4.771042204298 -0.442994104868 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -1.374804553184 -2.536814678848 -1.027373422270 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 -0.968197980158 3.173068810313 -0.322502353604 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 3.779486674947 4.535664677459 0.523359240930 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 7.607373996738 1.866480361741 0.893159745124 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 -0.624925327749 4.755620722485 -1.658958141477 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 -4.160779469886 -0.728784470413 -0.112675488411 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 -3.226976875917 2.076374417205 -1.306614278295 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 H17 Shell 17 S 6 bf 52 - 52 -1.405367095635 3.949904867018 1.580284794672 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 H18 Shell 18 S 6 bf 53 - 53 -1.513627776548 -2.905629044508 -3.086802593007 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 O19 Shell 19 SP 6 bf 54 - 57 -4.205295648481 -0.603083291050 2.650646673329 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1213498375 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\as6115\Year 3\Y3 transition structures\3\endo product min pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082708799E-01 A.U. after 2 cycles NFock= 1 Conv=0.14D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.54D-01 Max=2.87D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.80D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.11D-02 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.41D-03 Max=2.38D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.09D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.52D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.11D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.27D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.35D-06 Max=1.52D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=3.01D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.01D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.54D-08 Max=2.08D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 90.82 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 -- -1.16460 -1.10358 -1.06584 -1.00318 -0.98080 Alpha occ. eigenvalues -- -0.92041 -0.86108 -0.81017 -0.78518 -0.70603 Alpha occ. eigenvalues -- -0.64944 -0.61641 -0.59020 -0.58772 -0.57237 Alpha occ. eigenvalues -- -0.54548 -0.53534 -0.52653 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47461 -0.46803 -0.45090 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32888 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01027 0.02676 0.04946 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12330 0.13721 0.16166 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17826 0.18008 0.18554 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20222 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21087 0.21695 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22876 0.23400 0.26677 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16460 -1.10358 -1.06584 -1.00318 -0.98080 1 1 C 1S 0.02549 0.32914 -0.16876 -0.08300 0.39494 2 1PX -0.01644 -0.10607 0.03765 -0.05667 -0.02486 3 1PY 0.00578 0.07175 -0.02726 -0.10689 0.01217 4 1PZ -0.00192 -0.01120 0.00360 -0.01928 -0.00332 5 2 C 1S 0.05637 0.33988 -0.14658 0.22394 0.23065 6 1PX -0.02783 0.00078 -0.02545 -0.14495 0.14621 7 1PY 0.02135 0.12817 -0.03651 -0.00813 0.01163 8 1PZ -0.00120 0.01065 -0.00838 -0.02598 0.02453 9 3 C 1S 0.15950 0.36005 -0.04330 0.37760 -0.14114 10 1PX -0.05298 0.10717 -0.06752 -0.08011 0.09555 11 1PY 0.01737 0.05705 0.05007 -0.14387 -0.13097 12 1PZ 0.00121 0.01813 -0.01157 -0.03330 0.00315 13 4 C 1S 0.13477 0.37699 0.08383 -0.08709 -0.40042 14 1PX -0.04686 0.08872 -0.12518 -0.08309 0.03698 15 1PY -0.02768 -0.06023 0.06366 -0.18458 -0.07268 16 1PZ -0.00421 0.00773 -0.01762 -0.03348 -0.00507 17 5 C 1S 0.04278 0.35051 -0.06851 -0.31489 -0.17515 18 1PX -0.02222 -0.02265 -0.05803 -0.03073 0.18249 19 1PY -0.01752 -0.12442 0.04708 0.02036 -0.03979 20 1PZ -0.00426 -0.01578 -0.00582 -0.00341 0.02524 21 6 C 1S 0.02332 0.33001 -0.15140 -0.27942 0.21817 22 1PX -0.01519 -0.11705 0.02940 0.05482 0.04725 23 1PY -0.00478 -0.05079 0.03495 -0.03732 -0.14177 24 1PZ -0.00272 -0.02392 0.00789 0.00546 -0.00560 25 7 H 1S 0.08059 0.03205 -0.02511 0.19624 -0.03724 26 8 H 1S 0.00508 0.09403 -0.05572 -0.03070 0.16652 27 9 H 1S 0.01986 0.09966 -0.04914 0.11596 0.09271 28 10 C 1S 0.22075 0.08679 -0.01499 0.45338 -0.10457 29 1PX -0.04334 0.08733 0.00319 0.09113 -0.03331 30 1PY 0.07359 0.02219 0.02649 0.01805 -0.02466 31 1PZ 0.04484 -0.00091 -0.02278 0.00235 -0.01044 32 11 C 1S 0.15978 0.14895 0.36706 -0.17340 -0.25619 33 1PX -0.05354 0.05719 -0.13875 -0.00996 -0.20522 34 1PY -0.07904 -0.04148 -0.08325 -0.02404 -0.00148 35 1PZ -0.00715 -0.00313 -0.06323 -0.00164 -0.04563 36 12 H 1S 0.01292 0.10546 -0.00933 -0.13637 -0.09344 37 13 H 1S 0.00438 0.09409 -0.04934 -0.11147 0.08985 38 14 H 1S 0.04352 0.05950 0.13819 -0.08631 -0.11714 39 15 S 1S 0.57491 -0.13887 -0.09914 0.05085 0.06385 40 1PX 0.13582 0.02084 0.06352 0.10846 -0.00646 41 1PY 0.07366 -0.00674 0.12814 -0.07535 0.11864 42 1PZ 0.20565 -0.10462 -0.20834 -0.14425 -0.06385 43 1D 0 0.05185 -0.02764 -0.05178 -0.03489 -0.00943 44 1D+1 -0.01471 0.00182 -0.00188 -0.00672 -0.00253 45 1D-1 -0.00300 0.00013 -0.01003 -0.00016 -0.01585 46 1D+2 -0.00666 0.00362 -0.00978 0.00604 -0.01817 47 1D-2 0.00050 0.00047 0.01510 -0.01483 0.01173 48 16 O 1S 0.31772 0.03109 0.63197 -0.07075 0.41984 49 1PX 0.04865 0.05272 0.17327 -0.04224 -0.06533 50 1PY -0.10246 0.02505 0.02510 -0.06976 -0.07063 51 1PZ 0.11085 -0.00210 0.09455 -0.03233 0.02647 52 17 H 1S 0.06370 0.05322 0.13146 -0.08097 -0.11105 53 18 H 1S 0.07418 0.03835 0.00243 0.19829 -0.03806 54 19 O 1S 0.47690 -0.21008 -0.35816 -0.24802 -0.06459 55 1PX 0.03153 0.00182 0.00813 0.01972 -0.00555 56 1PY -0.00256 0.00492 0.03218 -0.01376 0.02038 57 1PZ -0.27574 0.09664 0.13306 0.05797 0.00459 6 7 8 9 10 O O O O O Eigenvalues -- -0.92041 -0.86108 -0.81017 -0.78518 -0.70603 1 1 C 1S 0.15429 0.27743 0.24153 -0.07830 0.20995 2 1PX -0.10784 0.12866 0.00819 -0.17043 0.08503 3 1PY -0.17452 0.04812 -0.11566 -0.22936 -0.11944 4 1PZ -0.03354 0.02523 -0.00830 -0.04832 -0.00195 5 2 C 1S 0.35179 -0.09067 -0.01121 0.33027 -0.15382 6 1PX 0.04402 0.14606 0.23188 0.05520 0.21926 7 1PY 0.00383 -0.06534 0.01934 -0.17904 -0.00435 8 1PZ 0.00778 0.01799 0.04311 -0.00649 0.02356 9 3 C 1S 0.09518 -0.20257 -0.15167 -0.24696 -0.13559 10 1PX 0.15673 -0.17951 0.01729 0.10857 -0.12449 11 1PY -0.02405 -0.10236 0.20917 -0.26028 0.11078 12 1PZ 0.02598 -0.03983 0.03573 -0.00274 -0.04648 13 4 C 1S 0.03930 -0.16139 0.23351 -0.15099 0.17305 14 1PX -0.12423 -0.18606 -0.04464 0.16050 0.14675 15 1PY -0.01200 0.16723 0.06164 0.30385 0.07639 16 1PZ -0.02026 -0.01270 0.01568 0.05687 -0.00955 17 5 C 1S -0.30935 -0.14311 -0.11101 0.32576 0.10962 18 1PX -0.13414 0.09448 -0.22511 -0.03826 -0.24275 19 1PY 0.01748 0.04456 -0.01649 0.17714 0.00787 20 1PZ -0.01978 0.02020 -0.03305 0.01074 -0.05329 21 6 C 1S -0.30395 0.20405 -0.19990 -0.18958 -0.19939 22 1PX 0.04543 0.12795 0.01362 -0.14635 -0.07446 23 1PY -0.14226 -0.12138 -0.18579 0.18246 -0.14807 24 1PZ -0.00549 0.00977 -0.01321 -0.00669 -0.03108 25 7 H 1S -0.10371 0.16862 -0.11287 0.09998 0.15514 26 8 H 1S 0.07444 0.17057 0.15002 -0.04169 0.18230 27 9 H 1S 0.15436 -0.00736 -0.02922 0.25346 -0.07626 28 10 C 1S -0.26760 0.31440 -0.13767 0.06769 0.23353 29 1PX 0.10363 -0.08409 -0.19903 -0.10282 -0.03270 30 1PY -0.01933 -0.06456 0.11162 -0.13226 -0.14136 31 1PZ 0.02040 -0.02009 0.01179 -0.01814 -0.11082 32 11 C 1S 0.26723 0.36153 0.00287 0.05394 -0.19463 33 1PX -0.02468 0.00764 0.20670 0.02033 0.03694 34 1PY 0.02920 0.09682 -0.06650 0.12562 -0.10098 35 1PZ -0.01279 0.00908 0.09355 0.02364 -0.12234 36 12 H 1S -0.13637 -0.03096 -0.07229 0.25043 0.03925 37 13 H 1S -0.14866 0.12897 -0.12958 -0.11679 -0.17517 38 14 H 1S 0.12794 0.19476 -0.03868 0.07556 -0.08693 39 15 S 1S -0.23112 0.01714 0.36661 0.12660 -0.26999 40 1PX -0.10939 0.07922 0.05871 -0.00422 0.01585 41 1PY 0.00999 -0.18427 0.05599 -0.02314 -0.07833 42 1PZ 0.17816 -0.00187 -0.13372 -0.03991 -0.01467 43 1D 0 0.03624 -0.00858 -0.02632 -0.00560 0.00675 44 1D+1 0.01157 -0.00263 -0.00681 -0.00200 -0.00784 45 1D-1 0.01083 0.02524 -0.01419 -0.00082 -0.00018 46 1D+2 0.00790 0.02107 -0.01238 -0.00873 0.00270 47 1D-2 0.01016 -0.02358 0.00515 -0.00659 -0.01474 48 16 O 1S -0.05567 -0.26160 -0.17264 0.02039 0.22707 49 1PX 0.13415 0.17680 -0.12975 -0.05775 -0.00496 50 1PY 0.18882 0.14537 -0.27958 -0.01302 0.07407 51 1PZ 0.02184 0.01936 0.03755 0.00462 -0.16487 52 17 H 1S 0.11734 0.17854 0.01148 0.06189 -0.18262 53 18 H 1S -0.13193 0.16040 -0.07205 0.05885 0.19162 54 19 O 1S 0.29070 -0.06046 -0.34085 -0.09745 0.30246 55 1PX -0.02054 0.02327 0.01834 -0.00438 -0.00856 56 1PY 0.00571 -0.03953 0.01441 -0.01008 -0.03457 57 1PZ -0.00463 0.00240 -0.09483 -0.03717 0.17966 11 12 13 14 15 O O O O O Eigenvalues -- -0.64944 -0.61641 -0.59020 -0.58772 -0.57237 1 1 C 1S -0.03273 -0.00295 0.07371 0.14172 -0.09297 2 1PX -0.24330 0.02478 -0.11963 0.30306 0.07662 3 1PY 0.12541 -0.26025 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0.00000 41 42 43 44 45 41 1PY 0.76784 42 1PZ 0.00000 0.78735 43 1D 0 0.00000 0.00000 0.08238 44 1D+1 0.00000 0.00000 0.00000 0.10892 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.10133 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.02250 47 1D-2 0.00000 0.03926 48 16 O 1S 0.00000 0.00000 1.86811 49 1PX 0.00000 0.00000 0.00000 1.47873 50 1PY 0.00000 0.00000 0.00000 0.00000 1.52045 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.70496 52 17 H 1S 0.00000 0.85290 53 18 H 1S 0.00000 0.00000 0.80516 54 19 O 1S 0.00000 0.00000 0.00000 1.88525 55 1PX 0.00000 0.00000 0.00000 0.00000 1.77374 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.70567 57 1PZ 0.00000 1.32694 Gross orbital populations: 1 1 1 C 1S 1.10460 2 1PX 1.02899 3 1PY 1.00156 4 1PZ 0.98389 5 2 C 1S 1.10919 6 1PX 0.98327 7 1PY 1.07184 8 1PZ 1.03693 9 3 C 1S 1.07825 10 1PX 0.91970 11 1PY 0.93783 12 1PZ 0.96115 13 4 C 1S 1.10259 14 1PX 0.97857 15 1PY 0.98098 16 1PZ 1.03072 17 5 C 1S 1.10518 18 1PX 0.97015 19 1PY 1.06470 20 1PZ 1.00210 21 6 C 1S 1.10439 22 1PX 1.04548 23 1PY 0.99289 24 1PZ 1.01526 25 7 H 1S 0.80711 26 8 H 1S 0.85440 27 9 H 1S 0.84793 28 10 C 1S 1.13369 29 1PX 1.11263 30 1PY 1.16922 31 1PZ 1.19145 32 11 C 1S 1.09746 33 1PX 0.82940 34 1PY 0.99123 35 1PZ 1.10134 36 12 H 1S 0.85236 37 13 H 1S 0.85082 38 14 H 1S 0.84478 39 15 S 1S 1.83090 40 1PX 1.04357 41 1PY 0.76784 42 1PZ 0.78735 43 1D 0 0.08238 44 1D+1 0.10892 45 1D-1 0.10133 46 1D+2 0.02250 47 1D-2 0.03926 48 16 O 1S 1.86811 49 1PX 1.47873 50 1PY 1.52045 51 1PZ 1.70496 52 17 H 1S 0.85290 53 18 H 1S 0.80516 54 19 O 1S 1.88525 55 1PX 1.77374 56 1PY 1.70567 57 1PZ 1.32694 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119036 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201231 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896934 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092856 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142137 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158020 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.807115 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854401 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847928 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.606983 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019427 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852360 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 0.850818 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.844778 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.784071 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.572246 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.852899 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.805162 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 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 H 0.000000 18 H 0.000000 19 O 6.691599 Mulliken charges: 1 1 C -0.119036 2 C -0.201231 3 C 0.103066 4 C -0.092856 5 C -0.142137 6 C -0.158020 7 H 0.192885 8 H 0.145599 9 H 0.152072 10 C -0.606983 11 C -0.019427 12 H 0.147640 13 H 0.149182 14 H 0.155222 15 S 1.215929 16 O -0.572246 17 H 0.147101 18 H 0.194838 19 O -0.691599 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026563 2 C -0.049159 3 C 0.103066 4 C -0.092856 5 C 0.005503 6 C -0.008838 10 C -0.219260 11 C 0.282897 15 S 1.215929 16 O -0.572246 19 O -0.691599 APT charges: 1 1 C -0.133468 2 C -0.242701 3 C 0.192396 4 C -0.109857 5 C -0.124385 6 C -0.241856 7 H 0.217864 8 H 0.180705 9 H 0.178505 10 C -0.813843 11 C 0.083892 12 H 0.170478 13 H 0.188376 14 H 0.131720 15 S 1.564386 16 O -0.781139 17 H 0.113375 18 H 0.200784 19 O -0.775218 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.047237 2 C -0.064196 3 C 0.192396 4 C -0.109857 5 C 0.046093 6 C -0.053481 10 C -0.395196 11 C 0.328987 15 S 1.564386 16 O -0.781139 19 O -0.775218 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4435 Y= -0.9231 Z= -2.6668 Tot= 3.1698 N-N= 3.431213498375D+02 E-N=-6.145732824516D+02 KE=-3.440782319651D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164596 -0.938722 2 O -1.103580 -1.088997 3 O -1.065838 -0.917331 4 O -1.003184 -0.996258 5 O -0.980802 -0.942772 6 O -0.920410 -0.884442 7 O -0.861085 -0.837749 8 O -0.810166 -0.726937 9 O -0.785182 -0.775390 10 O -0.706027 -0.673632 11 O -0.649443 -0.581837 12 O -0.616406 -0.549624 13 O -0.590198 -0.545429 14 O -0.587718 -0.554685 15 O -0.572372 -0.572009 16 O -0.545478 -0.494929 17 O -0.535337 -0.463282 18 O -0.526534 -0.505371 19 O -0.515151 -0.451745 20 O -0.487802 -0.437013 21 O -0.474611 -0.430484 22 O -0.468027 -0.415064 23 O -0.450896 -0.407657 24 O -0.445698 -0.378280 25 O -0.409662 -0.292053 26 O -0.396680 -0.290057 27 O -0.359022 -0.392927 28 O -0.348017 -0.387023 29 O -0.328884 -0.272211 30 V 0.004048 -0.286036 31 V 0.005494 -0.279952 32 V 0.010273 -0.112227 33 V 0.026763 -0.144404 34 V 0.049460 -0.127060 35 V 0.090076 -0.244024 36 V 0.111616 -0.130444 37 V 0.123300 -0.211526 38 V 0.137213 -0.203383 39 V 0.161658 -0.226155 40 V 0.170549 -0.208479 41 V 0.174432 -0.172425 42 V 0.178256 -0.223052 43 V 0.180083 -0.226352 44 V 0.185541 -0.201725 45 V 0.192960 -0.249418 46 V 0.200421 -0.249347 47 V 0.202216 -0.237146 48 V 0.206771 -0.196560 49 V 0.209259 -0.238042 50 V 0.210870 -0.180466 51 V 0.216955 -0.144554 52 V 0.220319 -0.229989 53 V 0.222539 -0.228569 54 V 0.226300 -0.190817 55 V 0.228761 -0.122968 56 V 0.233999 -0.106275 57 V 0.266773 -0.032232 Total kinetic energy from orbitals=-3.440782319651D+01 Exact polarizability: 119.848 -0.596 102.528 1.169 0.675 50.088 Approx polarizability: 87.926 0.840 93.852 2.987 0.607 44.289 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.3726 -0.5640 -0.1131 0.1536 0.9902 1.3300 Low frequencies --- 27.8815 97.2407 141.3297 Diagonal vibrational polarizability: 184.9340118 48.9461372 59.0449508 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 -- 27.8814 97.2407 141.3297 Red. masses -- 4.1163 5.3637 2.9707 Frc consts -- 0.0019 0.0299 0.0350 IR Inten -- 5.7013 9.0804 11.3933 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.03 0.13 -0.01 -0.02 0.14 -0.04 0.00 0.07 2 6 -0.05 -0.01 0.02 -0.04 -0.01 0.22 -0.04 -0.02 0.12 3 6 -0.03 0.01 -0.09 0.01 0.03 0.05 -0.03 -0.01 0.03 4 6 -0.02 0.01 -0.09 0.05 0.04 -0.08 -0.03 -0.01 0.02 5 6 -0.04 -0.01 0.03 0.09 0.03 -0.24 -0.02 0.01 -0.09 6 6 -0.06 -0.03 0.14 0.06 0.00 -0.14 -0.02 0.01 -0.09 7 1 -0.01 -0.05 -0.43 -0.02 0.02 -0.16 -0.03 -0.06 -0.25 8 1 -0.09 -0.04 0.22 -0.05 -0.05 0.28 -0.05 -0.01 0.15 9 1 -0.06 -0.01 0.02 -0.09 -0.02 0.41 -0.05 -0.03 0.21 10 6 -0.02 0.06 -0.21 0.01 0.07 -0.06 -0.01 0.01 -0.11 11 6 0.00 0.04 -0.19 0.06 0.05 0.01 -0.08 -0.05 0.22 12 1 -0.03 -0.01 0.03 0.14 0.05 -0.42 -0.01 0.02 -0.18 13 1 -0.07 -0.04 0.22 0.09 0.00 -0.27 0.00 0.02 -0.19 14 1 -0.01 -0.11 -0.37 0.00 0.03 -0.04 -0.10 0.19 0.50 15 16 0.03 0.00 0.08 -0.01 0.02 -0.03 0.01 -0.02 -0.03 16 8 -0.08 0.01 0.02 -0.03 0.10 0.19 0.02 -0.01 -0.06 17 1 0.09 0.24 -0.26 0.20 0.10 0.02 -0.17 -0.39 0.34 18 1 -0.07 0.31 -0.25 0.07 0.17 -0.08 0.04 0.16 -0.14 19 8 0.25 -0.06 0.08 -0.14 -0.29 -0.03 0.18 0.11 -0.03 4 5 6 A A A Frequencies -- 225.4843 254.8638 294.3921 Red. masses -- 3.1022 3.3813 7.3345 Frc consts -- 0.0929 0.1294 0.3745 IR Inten -- 5.3588 3.3139 19.6016 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.16 -0.04 0.00 0.00 -0.11 -0.06 0.00 2 6 -0.04 -0.02 0.16 -0.03 -0.01 0.00 -0.16 0.08 -0.05 3 6 -0.03 -0.01 0.18 -0.05 -0.02 0.02 -0.08 0.19 0.01 4 6 -0.04 -0.01 0.18 -0.06 -0.02 0.00 0.06 0.19 0.02 5 6 -0.03 -0.01 0.16 -0.06 -0.01 -0.01 0.12 0.07 -0.01 6 6 0.02 0.01 -0.16 -0.06 0.01 0.01 0.02 -0.07 0.02 7 1 -0.07 -0.05 -0.22 -0.05 0.08 0.61 0.06 0.11 0.17 8 1 0.05 0.03 -0.38 -0.04 0.02 0.00 -0.19 -0.16 0.01 9 1 -0.07 -0.03 0.28 -0.02 -0.01 0.00 -0.27 0.09 -0.12 10 6 0.00 0.03 -0.04 -0.02 -0.12 0.16 -0.04 0.08 0.09 11 6 0.01 0.03 -0.08 0.00 0.06 0.01 -0.03 0.07 0.02 12 1 -0.04 -0.03 0.28 -0.07 -0.01 -0.02 0.24 0.06 -0.05 13 1 0.06 0.02 -0.38 -0.07 0.01 0.03 0.07 -0.19 0.06 14 1 0.11 -0.15 -0.27 0.04 0.05 0.02 -0.08 0.23 0.21 15 16 0.00 0.01 -0.02 0.04 0.07 -0.08 -0.03 0.03 0.07 16 8 0.01 -0.01 -0.05 -0.03 0.11 0.03 0.23 -0.18 -0.32 17 1 -0.05 0.27 -0.20 0.03 0.06 0.02 -0.29 -0.16 0.05 18 1 0.11 0.22 -0.09 0.03 -0.61 0.26 -0.04 -0.01 0.10 19 8 0.06 -0.05 -0.02 0.22 -0.13 -0.06 0.03 -0.28 0.09 7 8 9 A A A Frequencies -- 338.9680 393.0113 410.1061 Red. masses -- 5.8846 9.0054 2.4854 Frc consts -- 0.3984 0.8195 0.2463 IR Inten -- 20.3512 26.2975 12.1213 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.14 0.02 0.19 -0.04 -0.02 -0.02 0.00 0.06 2 6 0.15 -0.05 0.01 0.13 0.05 0.00 0.02 0.00 -0.16 3 6 0.03 -0.22 -0.02 0.09 0.05 0.13 -0.03 -0.03 0.18 4 6 -0.01 -0.21 -0.03 0.12 0.04 0.00 -0.05 -0.03 0.20 5 6 -0.11 -0.02 -0.02 0.20 -0.03 -0.02 0.00 0.01 -0.15 6 6 -0.02 0.14 0.01 0.20 -0.05 0.11 -0.03 0.00 0.03 7 1 -0.26 -0.04 -0.18 -0.07 0.24 0.19 -0.06 -0.08 -0.18 8 1 0.16 0.24 0.04 0.17 -0.08 -0.13 -0.02 0.00 0.12 9 1 0.32 -0.06 0.03 0.10 0.06 -0.08 0.09 0.04 -0.55 10 6 -0.10 0.00 -0.05 -0.02 0.20 0.10 0.00 0.00 0.00 11 6 0.07 -0.13 0.01 -0.09 -0.17 -0.05 0.01 0.03 0.00 12 1 -0.28 -0.01 -0.05 0.25 -0.03 -0.11 0.06 0.05 -0.54 13 1 -0.08 0.26 0.02 0.18 -0.07 0.24 -0.03 0.01 0.05 14 1 0.20 -0.02 0.18 -0.16 -0.14 -0.03 0.12 -0.14 -0.17 15 16 -0.07 0.19 0.06 -0.31 0.01 -0.07 0.01 0.00 -0.01 16 8 0.10 0.02 -0.16 -0.25 -0.01 -0.01 0.02 0.00 0.00 17 1 0.04 -0.26 0.07 -0.09 -0.24 -0.01 -0.05 0.26 -0.12 18 1 -0.18 0.19 -0.08 0.12 0.14 0.10 0.11 0.19 -0.05 19 8 -0.02 -0.16 0.08 0.22 -0.02 -0.04 0.01 0.00 -0.01 10 11 12 A A A Frequencies -- 437.0455 454.8083 568.7215 Red. masses -- 6.2523 2.7005 6.2541 Frc consts -- 0.7036 0.3291 1.1918 IR Inten -- 21.7301 1.4295 1.5830 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.14 0.08 0.02 -0.05 0.19 0.22 0.02 0.00 2 6 -0.08 0.10 -0.03 0.06 0.01 -0.08 0.03 0.31 0.07 3 6 -0.14 -0.02 -0.12 0.06 0.02 -0.13 -0.18 0.00 -0.05 4 6 0.11 -0.05 0.06 -0.04 0.00 0.12 -0.14 0.01 0.03 5 6 0.07 0.07 0.06 -0.01 -0.04 0.09 0.04 -0.29 -0.06 6 6 0.10 0.14 -0.07 0.05 -0.02 -0.19 0.25 -0.03 0.08 7 1 -0.08 -0.04 0.09 0.07 0.10 0.16 -0.06 -0.21 -0.12 8 1 -0.17 0.06 0.25 -0.04 -0.08 0.57 0.09 -0.17 -0.13 9 1 0.02 0.09 -0.02 0.04 0.02 -0.19 0.05 0.28 0.11 10 6 -0.16 -0.11 -0.05 0.03 0.03 0.00 -0.10 -0.21 -0.10 11 6 0.21 -0.03 0.02 -0.06 -0.01 0.00 -0.08 0.16 0.02 12 1 -0.05 0.07 0.12 0.00 -0.06 0.23 0.06 -0.26 -0.17 13 1 0.15 0.09 -0.24 0.10 0.04 -0.56 0.14 0.14 0.14 14 1 0.16 -0.22 -0.25 0.02 -0.08 -0.07 -0.02 0.15 0.03 15 16 -0.16 -0.06 -0.04 0.00 0.02 0.01 0.01 -0.01 0.03 16 8 0.22 -0.13 0.17 -0.07 0.01 -0.05 -0.01 0.06 -0.06 17 1 0.28 0.24 -0.08 -0.14 0.09 -0.07 -0.14 0.18 -0.01 18 1 -0.19 -0.27 -0.01 -0.06 -0.13 0.04 -0.16 -0.22 -0.09 19 8 0.09 0.07 -0.04 -0.01 -0.01 0.02 -0.03 0.00 0.03 13 14 15 A A A Frequencies -- 613.8916 639.2093 663.1839 Red. masses -- 6.2114 3.4200 5.8259 Frc consts -- 1.3792 0.8233 1.5097 IR Inten -- 36.0365 26.2161 68.2293 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.12 -0.01 0.02 -0.01 0.08 0.02 0.00 0.06 2 6 0.15 -0.04 0.05 0.03 0.01 -0.08 -0.02 0.10 -0.06 3 6 0.14 0.03 -0.09 -0.03 -0.03 0.19 -0.08 0.00 0.19 4 6 -0.17 0.06 -0.02 0.00 0.02 -0.22 -0.01 0.04 -0.19 5 6 -0.18 -0.07 -0.07 -0.05 -0.05 0.07 -0.02 -0.07 0.05 6 6 -0.19 -0.10 -0.02 -0.01 0.00 -0.08 0.05 -0.02 -0.05 7 1 0.12 0.12 0.07 -0.06 -0.15 -0.23 -0.17 -0.10 -0.20 8 1 0.28 0.02 0.01 0.00 -0.01 0.22 -0.05 -0.09 0.12 9 1 0.02 -0.05 0.24 0.09 0.04 -0.36 0.01 0.12 -0.34 10 6 0.08 0.08 0.01 -0.03 0.00 0.10 -0.01 -0.03 0.02 11 6 -0.03 0.24 0.07 0.06 0.12 -0.04 -0.08 -0.08 -0.03 12 1 -0.07 -0.08 -0.04 -0.10 -0.07 0.39 -0.05 -0.09 0.32 13 1 -0.30 0.09 0.10 -0.02 0.06 -0.20 0.04 0.04 -0.13 14 1 -0.13 0.07 -0.18 0.00 0.32 0.19 -0.46 -0.01 -0.02 15 16 -0.13 0.02 -0.02 -0.05 -0.10 0.01 0.09 0.18 -0.05 16 8 0.21 -0.17 0.10 0.07 0.14 -0.04 -0.03 -0.32 0.17 17 1 -0.03 0.48 -0.05 0.19 -0.14 0.10 -0.03 -0.23 0.06 18 1 0.05 0.06 0.02 0.11 0.34 0.00 0.12 0.21 -0.04 19 8 0.05 0.02 -0.02 0.02 -0.01 0.00 0.00 0.01 -0.05 16 17 18 A A A Frequencies -- 746.9440 792.7579 828.0900 Red. masses -- 4.9304 1.2671 4.6025 Frc consts -- 1.6207 0.4692 1.8595 IR Inten -- 22.7602 47.8228 13.0668 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -0.02 0.01 -0.02 0.06 0.19 -0.15 -0.01 2 6 -0.03 0.05 -0.01 0.00 0.02 0.05 0.02 0.28 0.01 3 6 -0.03 -0.01 -0.08 -0.01 0.01 -0.01 -0.10 0.10 0.04 4 6 -0.06 -0.08 0.02 0.00 -0.01 -0.02 0.03 -0.02 0.03 5 6 -0.06 -0.16 -0.05 -0.03 -0.02 0.04 -0.06 0.12 -0.02 6 6 0.06 0.03 0.01 -0.03 -0.01 0.05 -0.23 -0.11 -0.08 7 1 -0.22 0.32 0.15 -0.01 0.15 0.17 0.02 0.04 0.07 8 1 -0.07 -0.02 0.15 0.11 0.04 -0.52 0.11 -0.16 0.28 9 1 -0.03 0.03 0.27 0.05 0.06 -0.39 -0.22 0.27 0.09 10 6 -0.21 0.38 0.19 -0.02 0.06 -0.04 -0.03 0.00 -0.05 11 6 0.01 -0.06 0.02 0.02 -0.02 -0.03 0.12 -0.24 -0.03 12 1 -0.17 -0.15 0.03 0.03 0.02 -0.36 -0.01 0.08 0.17 13 1 -0.03 0.13 0.18 0.05 0.07 -0.53 -0.31 -0.02 0.25 14 1 0.11 -0.15 -0.07 -0.03 0.06 0.06 0.26 -0.22 0.01 15 16 0.12 -0.08 -0.04 0.01 -0.01 0.00 0.02 -0.01 0.01 16 8 0.03 -0.03 0.02 0.01 0.00 0.01 0.02 0.06 0.00 17 1 0.02 0.06 -0.03 0.07 -0.13 0.04 0.18 -0.24 0.01 18 1 -0.31 0.39 0.14 -0.04 -0.16 0.01 0.03 -0.14 -0.02 19 8 0.02 -0.01 -0.06 0.00 0.00 0.01 -0.01 0.00 0.01 19 20 21 A A A Frequencies -- 854.8508 873.4798 897.5043 Red. masses -- 1.9675 2.7180 1.4065 Frc consts -- 0.8471 1.2218 0.6675 IR Inten -- 41.3170 16.6148 10.1559 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 0.02 -0.10 0.03 -0.01 0.02 0.01 -0.06 2 6 0.03 0.01 -0.02 -0.06 0.09 -0.04 0.02 -0.01 -0.09 3 6 0.00 -0.02 -0.09 0.02 0.09 -0.05 -0.01 -0.01 0.05 4 6 0.04 0.03 0.02 -0.06 -0.05 -0.01 0.00 0.00 0.00 5 6 0.02 0.10 0.05 -0.06 -0.15 0.02 -0.02 -0.01 0.09 6 6 -0.05 -0.04 0.04 0.01 0.02 0.04 0.00 0.00 0.03 7 1 -0.02 -0.33 -0.40 0.43 -0.16 -0.22 -0.12 0.10 0.11 8 1 0.10 0.01 -0.11 -0.16 -0.07 -0.05 -0.05 -0.02 0.43 9 1 0.00 -0.02 0.20 -0.19 0.07 0.25 -0.06 -0.06 0.51 10 6 -0.10 -0.10 0.15 0.22 -0.03 0.11 -0.02 0.02 -0.05 11 6 -0.02 0.02 -0.01 0.06 -0.11 0.00 0.01 0.03 -0.06 12 1 0.15 0.12 -0.26 -0.11 -0.10 -0.31 0.09 0.05 -0.53 13 1 0.03 -0.03 -0.31 0.03 0.08 -0.26 0.03 0.02 -0.18 14 1 -0.05 0.04 0.01 0.16 -0.12 -0.01 -0.11 0.19 0.12 15 16 0.02 0.01 -0.01 -0.04 0.03 0.00 0.00 -0.01 0.00 16 8 -0.03 0.00 0.00 0.02 0.03 0.00 0.00 -0.01 0.02 17 1 -0.04 0.00 0.00 0.12 -0.08 0.01 0.04 -0.19 0.05 18 1 -0.38 0.47 0.03 0.22 0.38 0.02 0.12 -0.18 -0.02 19 8 0.02 -0.01 -0.05 0.01 0.00 -0.01 -0.01 0.00 0.02 22 23 24 A A A Frequencies -- 943.8524 971.1635 984.4289 Red. masses -- 1.6089 1.7346 1.7162 Frc consts -- 0.8445 0.9639 0.9799 IR Inten -- 2.2884 8.7311 0.4707 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.04 0.02 0.00 -0.10 0.02 0.01 -0.13 2 6 0.02 0.01 -0.10 -0.01 -0.01 0.09 -0.01 -0.01 0.07 3 6 -0.01 -0.01 0.06 0.00 0.00 0.00 0.00 0.00 -0.02 4 6 0.02 0.01 -0.08 0.02 0.01 -0.12 -0.01 0.00 0.06 5 6 0.02 0.02 -0.05 0.00 0.00 0.10 0.01 0.00 -0.11 6 6 -0.02 -0.01 0.09 0.00 0.00 0.00 -0.02 -0.01 0.15 7 1 -0.15 0.04 0.05 0.01 -0.01 0.00 0.06 0.00 0.00 8 1 0.04 0.01 -0.19 -0.08 -0.05 0.47 -0.09 -0.04 0.52 9 1 -0.08 -0.04 0.47 0.06 0.04 -0.41 0.04 0.02 -0.25 10 6 -0.02 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.04 -0.03 0.11 -0.05 -0.04 0.13 0.02 0.01 -0.05 12 1 -0.03 -0.01 0.29 0.08 0.05 -0.43 -0.08 -0.05 0.43 13 1 0.09 0.03 -0.50 0.02 -0.02 -0.01 0.09 0.06 -0.58 14 1 0.12 -0.29 -0.22 0.10 -0.33 -0.25 -0.03 0.12 0.09 15 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.01 -0.03 0.01 0.02 -0.03 0.00 -0.01 0.01 17 1 -0.05 0.35 -0.08 -0.01 0.38 -0.08 -0.01 -0.14 0.03 18 1 0.17 -0.10 -0.02 -0.04 0.01 0.00 -0.06 0.02 0.01 19 8 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 25 26 27 A A A Frequencies -- 1058.0020 1070.2311 1092.8692 Red. masses -- 2.3427 5.3116 1.7053 Frc consts -- 1.5450 3.5845 1.2000 IR Inten -- 94.8396 124.8157 40.0574 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 0.00 0.05 0.18 0.02 -0.01 -0.05 -0.01 2 6 0.08 -0.04 -0.02 -0.17 0.05 -0.03 0.04 0.00 0.03 3 6 -0.06 0.07 0.09 0.11 -0.17 0.03 -0.02 0.04 -0.07 4 6 -0.05 -0.05 -0.03 0.12 0.16 0.02 -0.04 -0.05 0.00 5 6 0.07 -0.01 0.01 -0.17 0.00 -0.03 0.05 0.02 0.01 6 6 -0.01 0.08 0.01 0.04 -0.19 -0.01 0.00 0.05 0.00 7 1 0.58 0.05 0.08 -0.16 0.09 0.13 -0.59 0.01 -0.02 8 1 0.12 0.14 0.03 -0.27 -0.29 -0.07 0.05 0.03 0.00 9 1 -0.13 -0.04 0.10 0.38 0.00 0.10 -0.16 0.03 -0.10 10 6 0.00 0.01 -0.06 0.06 0.00 -0.04 -0.01 -0.01 0.03 11 6 -0.02 0.00 0.00 -0.06 -0.08 -0.02 -0.01 0.01 -0.01 12 1 -0.15 0.01 0.01 0.40 -0.05 0.06 -0.13 0.04 -0.03 13 1 0.07 -0.09 0.00 -0.17 0.25 0.00 0.07 -0.11 0.00 14 1 0.06 -0.01 0.01 -0.08 -0.04 -0.03 0.07 0.04 0.05 15 16 0.00 0.01 0.09 -0.01 0.00 0.14 0.00 0.00 0.08 16 8 0.01 0.00 0.00 0.06 0.05 0.02 0.00 0.00 0.00 17 1 0.03 0.01 0.01 -0.06 0.06 -0.06 -0.02 -0.01 0.00 18 1 -0.66 -0.12 0.05 -0.15 -0.10 0.02 0.71 0.06 -0.04 19 8 0.01 -0.01 -0.19 0.01 -0.01 -0.27 0.00 0.00 -0.13 28 29 30 A A A Frequencies -- 1114.5407 1151.5005 1155.3980 Red. masses -- 5.7742 1.2208 1.3540 Frc consts -- 4.2260 0.9537 1.0650 IR Inten -- 37.1360 4.8631 4.0873 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 -0.01 0.03 0.00 -0.07 0.06 -0.01 2 6 -0.02 0.11 0.01 0.00 -0.04 0.00 0.05 0.05 0.01 3 6 -0.05 -0.09 0.00 0.01 0.04 0.01 -0.02 0.00 -0.01 4 6 0.10 -0.10 -0.04 -0.01 0.06 -0.03 -0.03 -0.01 0.01 5 6 -0.01 0.00 0.01 0.01 -0.05 0.00 0.04 -0.05 0.00 6 6 -0.09 -0.05 -0.02 -0.01 0.00 0.00 -0.08 -0.05 -0.02 7 1 0.03 0.10 0.12 0.01 -0.05 -0.07 0.02 0.00 -0.01 8 1 -0.08 -0.05 -0.02 0.18 0.30 0.06 0.17 0.40 0.06 9 1 0.24 0.07 0.05 -0.03 -0.03 -0.02 0.48 0.02 0.08 10 6 0.09 0.05 0.00 -0.04 -0.01 0.00 0.00 0.01 0.01 11 6 0.33 0.26 0.15 0.00 -0.04 -0.03 -0.02 -0.02 0.00 12 1 0.07 -0.01 -0.03 0.28 -0.07 0.01 0.39 -0.09 0.06 13 1 -0.07 -0.07 -0.02 -0.08 0.15 0.00 0.16 -0.52 -0.02 14 1 0.61 0.10 0.18 0.58 0.00 0.17 -0.16 -0.01 -0.04 15 16 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.28 -0.18 -0.09 0.01 0.00 0.05 0.01 0.01 -0.01 17 1 -0.26 0.10 0.00 -0.59 -0.07 -0.14 0.19 0.01 0.04 18 1 -0.05 0.05 0.01 0.04 -0.06 0.00 0.09 0.00 0.00 19 8 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1162.4997 1204.4292 1234.9950 Red. masses -- 1.3676 1.1580 1.1517 Frc consts -- 1.0889 0.9897 1.0349 IR Inten -- 22.2011 39.4148 44.0570 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.03 0.00 2 6 -0.02 -0.06 -0.01 0.01 0.02 0.00 0.02 -0.02 0.00 3 6 0.00 0.06 0.00 0.03 0.00 0.02 -0.06 0.01 -0.01 4 6 0.02 0.06 0.03 -0.02 0.01 0.00 -0.01 -0.03 0.00 5 6 0.01 -0.07 -0.01 0.00 -0.01 0.00 0.05 0.01 0.01 6 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 7 1 -0.10 -0.04 -0.06 -0.45 0.22 0.46 0.27 0.16 0.39 8 1 0.26 0.38 0.08 0.06 0.12 0.02 -0.14 -0.21 -0.04 9 1 -0.27 -0.03 -0.05 -0.27 0.04 -0.02 0.35 -0.05 0.05 10 6 -0.03 -0.02 0.00 0.07 -0.07 -0.04 -0.04 -0.04 -0.02 11 6 0.07 -0.01 0.04 0.01 -0.01 0.00 -0.02 -0.01 -0.01 12 1 0.26 -0.09 0.05 0.05 -0.01 0.01 0.28 -0.01 0.04 13 1 -0.24 0.48 0.01 0.07 -0.15 0.00 -0.19 0.39 0.00 14 1 -0.29 -0.07 -0.13 0.03 0.01 0.02 -0.01 0.05 0.07 15 16 0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 16 8 -0.04 -0.01 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 17 1 0.42 0.00 0.11 -0.02 0.01 -0.01 0.04 0.08 -0.03 18 1 0.02 -0.05 0.00 -0.40 0.48 -0.08 0.24 0.42 -0.12 19 8 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1242.6987 1245.3270 1275.8225 Red. masses -- 1.1659 1.2198 1.4355 Frc consts -- 1.0608 1.1146 1.3767 IR Inten -- 19.1634 4.0747 45.6041 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 -0.03 -0.01 -0.01 0.05 0.04 0.01 2 6 -0.05 0.01 -0.01 0.05 0.00 0.01 -0.01 -0.03 0.00 3 6 -0.03 -0.04 -0.01 0.03 0.03 0.01 0.05 -0.01 0.01 4 6 0.06 -0.02 0.00 -0.06 0.01 -0.01 -0.07 0.04 0.00 5 6 -0.01 0.00 0.00 0.02 0.00 0.00 -0.08 0.03 -0.01 6 6 0.01 -0.03 0.00 -0.01 0.04 0.00 0.05 0.01 0.01 7 1 0.25 0.04 0.11 -0.27 -0.08 -0.21 0.35 0.03 0.12 8 1 0.24 0.32 0.07 -0.21 -0.28 -0.06 -0.02 -0.06 -0.01 9 1 -0.14 0.01 -0.02 0.02 0.00 0.00 -0.32 0.00 -0.05 10 6 -0.01 0.00 0.00 0.02 0.01 0.01 -0.10 -0.02 -0.02 11 6 0.01 -0.05 0.00 0.03 -0.07 -0.01 0.00 -0.01 0.00 12 1 -0.27 0.02 -0.04 0.29 -0.03 0.05 0.20 0.01 0.04 13 1 0.04 -0.08 0.00 -0.03 0.06 0.00 0.22 -0.35 0.00 14 1 -0.27 0.31 0.33 0.00 0.30 0.42 0.41 0.01 0.14 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 8 0.00 0.01 0.00 -0.01 -0.02 -0.01 -0.03 -0.04 -0.01 17 1 -0.14 0.48 -0.25 0.18 0.47 -0.18 0.48 0.03 0.10 18 1 0.17 0.11 -0.03 -0.20 -0.21 0.06 0.24 0.11 -0.05 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1282.1275 1304.2957 1347.7865 Red. masses -- 2.0785 1.3125 4.2164 Frc consts -- 2.0131 1.3155 4.5127 IR Inten -- 33.0215 16.4836 1.8380 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.14 0.11 -0.01 2 6 0.01 -0.06 0.00 -0.06 0.00 -0.01 0.14 0.11 0.03 3 6 0.06 0.13 0.02 -0.04 0.01 0.00 0.24 0.05 0.05 4 6 -0.05 0.16 0.01 0.04 0.01 0.01 0.21 -0.05 0.03 5 6 -0.03 -0.05 -0.01 0.03 0.01 0.00 0.10 -0.15 0.00 6 6 0.01 -0.01 0.00 0.02 -0.04 0.00 -0.16 -0.07 -0.03 7 1 -0.09 0.01 0.09 -0.18 0.00 -0.04 0.13 -0.03 0.03 8 1 -0.06 -0.10 -0.02 0.17 0.21 0.05 -0.32 -0.16 -0.07 9 1 0.60 -0.10 0.09 0.34 -0.03 0.05 -0.42 0.15 -0.05 10 6 -0.09 -0.07 -0.02 0.06 0.01 0.01 -0.17 -0.07 -0.03 11 6 0.14 -0.07 0.03 -0.11 0.02 -0.03 -0.13 0.06 -0.02 12 1 -0.65 0.02 -0.11 -0.33 0.04 -0.05 -0.45 -0.10 -0.08 13 1 0.08 -0.16 0.00 -0.09 0.18 0.00 -0.24 0.11 -0.03 14 1 -0.09 -0.04 -0.02 0.52 0.05 0.20 0.14 0.07 0.09 15 16 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 16 8 -0.03 0.00 -0.02 0.00 -0.03 0.00 0.00 -0.01 0.00 17 1 -0.05 0.01 -0.03 0.50 0.07 0.09 0.14 0.09 0.01 18 1 0.01 0.10 -0.04 -0.12 -0.02 0.02 0.07 0.00 -0.04 19 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1477.8492 1535.3288 1645.1066 Red. masses -- 4.6885 4.9086 10.4014 Frc consts -- 6.0331 6.8173 16.5856 IR Inten -- 18.5074 35.5110 0.9256 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.12 0.04 0.00 0.23 0.02 -0.08 0.20 0.01 2 6 0.01 -0.18 -0.02 0.20 -0.08 0.03 0.26 -0.13 0.03 3 6 -0.24 0.11 -0.03 -0.23 -0.16 -0.05 -0.17 0.44 0.01 4 6 0.26 0.05 0.05 -0.17 0.19 -0.01 0.11 -0.32 -0.01 5 6 -0.06 -0.17 -0.03 0.20 0.04 0.04 -0.34 0.19 -0.04 6 6 -0.17 0.17 -0.01 -0.04 -0.22 -0.03 0.26 -0.40 0.01 7 1 -0.12 0.00 0.00 0.09 0.02 0.03 -0.20 0.00 -0.04 8 1 -0.22 -0.47 -0.08 -0.21 -0.14 -0.05 -0.07 0.06 -0.01 9 1 -0.05 -0.14 -0.02 -0.49 -0.01 -0.08 -0.02 -0.04 -0.01 10 6 0.08 0.00 0.01 0.07 0.05 0.02 0.00 -0.03 0.00 11 6 -0.07 0.01 -0.01 0.04 -0.05 0.00 -0.02 0.04 0.00 12 1 0.09 -0.15 0.00 -0.48 0.09 -0.07 0.18 0.07 0.03 13 1 0.17 -0.52 -0.02 -0.18 0.15 -0.02 -0.02 0.14 0.01 14 1 0.07 0.02 0.05 0.11 -0.05 -0.02 -0.12 0.04 0.03 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 1 0.06 0.04 -0.01 0.08 -0.06 0.04 -0.08 0.05 -0.06 18 1 -0.03 0.04 0.00 0.07 0.03 -0.01 -0.07 0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1647.6584 2647.9808 2663.5344 Red. masses -- 10.6702 1.0840 1.0861 Frc consts -- 17.0669 4.4783 4.5398 IR Inten -- 16.7603 51.2256 102.2788 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 0.33 0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.41 -0.11 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.19 0.23 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.26 -0.36 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.35 0.06 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.15 -0.12 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.08 0.00 -0.05 0.00 0.00 0.00 0.04 0.62 -0.27 8 1 -0.04 -0.15 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.16 -0.09 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 -0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.04 0.08 11 6 0.00 0.03 0.00 0.02 0.01 -0.08 0.00 0.00 0.00 12 1 -0.06 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.08 -0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.14 0.03 -0.01 -0.09 -0.45 0.33 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.10 0.01 -0.02 -0.17 0.34 0.73 0.00 0.00 -0.01 18 1 -0.06 -0.02 0.03 0.00 0.00 -0.01 -0.06 -0.16 -0.71 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2711.6301 2732.1163 2747.7586 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5288 4.6095 4.7578 IR Inten -- 65.6045 102.8122 26.1264 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 -0.03 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 3 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 4 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.01 7 1 0.00 0.03 -0.02 0.03 0.64 -0.33 0.00 0.04 -0.02 8 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.38 -0.27 0.04 9 1 0.00 0.00 0.00 -0.01 -0.11 -0.01 0.02 0.35 0.04 10 6 0.00 0.00 0.00 -0.01 -0.05 -0.02 0.00 0.00 0.00 11 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.05 -0.01 0.00 0.01 0.00 0.05 0.61 0.07 13 1 0.00 0.00 0.00 0.02 0.01 0.00 -0.45 -0.22 -0.09 14 1 0.15 0.62 -0.51 -0.01 -0.03 0.02 0.00 0.02 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.12 0.20 0.52 0.01 -0.01 -0.02 0.00 0.01 0.02 18 1 0.00 0.00 0.03 0.05 0.11 0.67 0.00 0.00 0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2752.4879 2757.7618 2767.2928 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8018 4.8692 IR Inten -- 46.2401 205.9986 130.5988 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.00 0.01 -0.02 0.00 -0.04 0.03 0.00 2 6 0.01 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 -0.01 -0.01 -0.02 0.00 0.00 -0.03 0.00 6 6 0.01 0.00 0.00 -0.04 -0.02 -0.01 -0.04 -0.02 -0.01 7 1 0.00 -0.04 0.02 0.00 0.05 -0.02 0.00 -0.05 0.02 8 1 -0.51 0.36 -0.05 -0.23 0.16 -0.02 0.45 -0.32 0.05 9 1 -0.03 -0.44 -0.04 0.05 0.68 0.07 -0.03 -0.44 -0.04 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.05 0.63 0.07 0.02 0.30 0.03 0.03 0.33 0.04 13 1 -0.10 -0.05 -0.02 0.53 0.25 0.11 0.54 0.26 0.11 14 1 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 0.02 -0.02 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 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.02 18 1 0.00 -0.01 -0.03 0.00 0.01 0.04 0.00 -0.01 -0.04 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 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 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 839.849682449.069332931.77919 X 0.99998 -0.00115 0.00654 Y 0.00098 0.99966 0.02608 Z -0.00656 -0.02608 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10313 0.03537 0.02954 Rotational constants (GHZ): 2.14889 0.73691 0.61558 Zero-point vibrational energy 355782.8 (Joules/Mol) 85.03413 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.12 139.91 203.34 324.42 366.69 (Kelvin) 423.56 487.70 565.45 590.05 628.81 654.37 818.26 883.25 919.68 954.17 1074.68 1140.60 1191.44 1229.94 1256.74 1291.31 1357.99 1397.29 1416.37 1522.23 1539.82 1572.39 1603.57 1656.75 1662.36 1672.58 1732.90 1776.88 1787.96 1791.75 1835.62 1844.69 1876.59 1939.16 2126.29 2208.99 2366.94 2370.61 3809.85 3832.23 3901.43 3930.90 3953.41 3960.21 3967.80 3981.51 Zero-point correction= 0.135511 (Hartree/Particle) Thermal correction to Energy= 0.145011 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099706 Sum of electronic and zero-point Energies= 0.057502 Sum of electronic and thermal Energies= 0.067003 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021697 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.592 97.340 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.630 25.896 Vibration 1 0.593 1.984 5.975 Vibration 2 0.603 1.951 3.509 Vibration 3 0.615 1.912 2.786 Vibration 4 0.650 1.802 1.915 Vibration 5 0.665 1.755 1.697 Vibration 6 0.689 1.684 1.449 Vibration 7 0.719 1.598 1.217 Vibration 8 0.760 1.485 0.989 Vibration 9 0.774 1.448 0.926 Vibration 10 0.797 1.389 0.836 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.973 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.137621D-45 -45.861316 -105.599583 Total V=0 0.294482D+17 16.469058 37.921408 Vib (Bot) 0.182876D-59 -59.737844 -137.551468 Vib (Bot) 1 0.742677D+01 0.870800 2.005091 Vib (Bot) 2 0.211162D+01 0.324616 0.747457 Vib (Bot) 3 0.143821D+01 0.157824 0.363403 Vib (Bot) 4 0.875201D+00 -0.057892 -0.133301 Vib (Bot) 5 0.764009D+00 -0.116901 -0.269175 Vib (Bot) 6 0.648022D+00 -0.188410 -0.433830 Vib (Bot) 7 0.548152D+00 -0.261099 -0.601202 Vib (Bot) 8 0.455822D+00 -0.341204 -0.785652 Vib (Bot) 9 0.431372D+00 -0.365148 -0.840785 Vib (Bot) 10 0.396473D+00 -0.401786 -0.925146 Vib (Bot) 11 0.375579D+00 -0.425299 -0.979287 Vib (Bot) 12 0.270958D+00 -0.567098 -1.305791 Vib (Bot) 13 0.239753D+00 -0.620235 -1.428144 Vib (V=0) 0.391319D+03 2.592531 5.969523 Vib (V=0) 1 0.794359D+01 0.900017 2.072365 Vib (V=0) 2 0.267001D+01 0.426513 0.982083 Vib (V=0) 3 0.202265D+01 0.305921 0.704408 Vib (V=0) 4 0.150796D+01 0.178389 0.410756 Vib (V=0) 5 0.141308D+01 0.150166 0.345770 Vib (V=0) 6 0.131849D+01 0.120078 0.276490 Vib (V=0) 7 0.124194D+01 0.094100 0.216672 Vib (V=0) 8 0.117659D+01 0.070625 0.162620 Vib (V=0) 9 0.116036D+01 0.064595 0.148734 Vib (V=0) 10 0.113812D+01 0.056186 0.129374 Vib (V=0) 11 0.112535D+01 0.051287 0.118092 Vib (V=0) 12 0.106870D+01 0.028855 0.066442 Vib (V=0) 13 0.105451D+01 0.023051 0.053077 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879050D+06 5.944013 13.686597 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000337 0.000000097 0.000000013 2 6 0.000000289 0.000000046 0.000000041 3 6 0.000000009 -0.000000409 -0.000000086 4 6 -0.000000183 0.000000037 -0.000000072 5 6 0.000000220 0.000000353 -0.000000074 6 6 -0.000000048 -0.000000302 0.000000086 7 1 0.000000013 -0.000000033 -0.000000183 8 1 0.000000034 -0.000000039 0.000000034 9 1 -0.000000042 -0.000000029 -0.000000005 10 6 -0.000000132 -0.000000411 0.000001156 11 6 0.000000763 -0.000000245 -0.000000123 12 1 -0.000000016 -0.000000063 -0.000000010 13 1 -0.000000022 0.000000042 -0.000000042 14 1 -0.000000065 0.000000113 0.000000146 15 16 0.000000160 0.000000011 -0.000000842 16 8 -0.000000347 0.000000057 -0.000000364 17 1 -0.000000142 -0.000000003 -0.000000027 18 1 -0.000000136 0.000000062 -0.000000022 19 8 -0.000000017 0.000000715 0.000000376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001156 RMS 0.000000286 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000965 RMS 0.000000179 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 --- 0.00032 0.00317 0.00779 0.01148 0.01231 Eigenvalues --- 0.01762 0.01806 0.02313 0.02665 0.02774 Eigenvalues --- 0.02983 0.03425 0.03738 0.04383 0.04579 Eigenvalues --- 0.05348 0.07472 0.08149 0.08910 0.09104 Eigenvalues --- 0.09384 0.10664 0.10921 0.11173 0.11241 Eigenvalues --- 0.14503 0.15119 0.15695 0.15869 0.16008 Eigenvalues --- 0.16695 0.19258 0.20706 0.24243 0.24998 Eigenvalues --- 0.25242 0.25460 0.26354 0.26495 0.27452 Eigenvalues --- 0.28064 0.28149 0.35815 0.37866 0.40882 Eigenvalues --- 0.48203 0.49707 0.52469 0.53126 0.53996 Eigenvalues --- 0.68855 Angle between quadratic step and forces= 83.31 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003740 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63289 0.00000 0.00000 0.00000 0.00000 2.63290 R2 2.64565 0.00000 0.00000 0.00000 0.00000 2.64565 R3 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R4 2.66248 0.00000 0.00000 0.00000 0.00000 2.66248 R5 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R6 2.65458 0.00000 0.00000 0.00000 0.00000 2.65458 R7 2.81652 0.00000 0.00000 0.00000 0.00000 2.81652 R8 2.65769 0.00000 0.00000 0.00000 0.00000 2.65769 R9 2.84451 0.00000 0.00000 0.00000 0.00000 2.84451 R10 2.63332 0.00000 0.00000 0.00000 0.00000 2.63332 R11 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R13 2.09410 0.00000 0.00000 0.00000 0.00000 2.09409 R14 3.44490 0.00000 0.00000 0.00000 0.00000 3.44490 R15 2.09679 0.00000 0.00000 0.00000 0.00000 2.09679 R16 2.09962 0.00000 0.00000 0.00000 0.00000 2.09963 R17 2.69691 0.00000 0.00000 0.00000 0.00000 2.69690 R18 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 R19 3.18848 0.00000 0.00000 0.00000 0.00000 3.18848 R20 2.76654 0.00000 0.00000 0.00000 0.00000 2.76654 A1 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A2 2.09569 0.00000 0.00000 0.00000 0.00000 2.09569 A3 2.09479 0.00000 0.00000 0.00000 0.00000 2.09479 A4 2.10868 0.00000 0.00000 0.00000 0.00000 2.10868 A5 2.08676 0.00000 0.00000 0.00000 0.00000 2.08676 A6 2.08774 0.00000 0.00000 0.00000 0.00000 2.08774 A7 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A8 2.05707 0.00000 0.00000 0.00001 0.00001 2.05707 A9 2.14549 0.00000 0.00000 -0.00001 -0.00001 2.14548 A10 2.08626 0.00000 0.00000 0.00000 0.00000 2.08626 A11 2.16006 0.00000 0.00000 0.00000 0.00000 2.16006 A12 2.03651 0.00000 0.00000 0.00000 0.00000 2.03651 A13 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A14 2.08852 0.00000 0.00000 0.00000 0.00000 2.08852 A15 2.08584 0.00000 0.00000 0.00000 0.00000 2.08584 A16 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A17 2.09642 0.00000 0.00000 0.00000 0.00000 2.09642 A18 2.09731 0.00000 0.00000 0.00000 0.00000 2.09731 A19 1.93644 0.00000 0.00000 0.00001 0.00001 1.93645 A20 1.98426 0.00000 0.00000 -0.00001 -0.00001 1.98425 A21 1.91348 0.00000 0.00000 0.00000 0.00000 1.91348 A22 1.89559 0.00000 0.00000 0.00000 0.00000 1.89559 A23 1.85351 0.00000 0.00000 0.00000 0.00000 1.85352 A24 1.87503 0.00000 0.00000 0.00000 0.00000 1.87503 A25 1.95184 0.00000 0.00000 0.00000 0.00000 1.95183 A26 2.00157 0.00000 0.00000 0.00001 0.00001 2.00157 A27 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A28 1.78357 0.00000 0.00000 0.00000 0.00000 1.78357 A29 1.90897 0.00000 0.00000 0.00000 0.00000 1.90897 A30 1.88234 0.00000 0.00000 0.00000 0.00000 1.88234 A31 1.69660 0.00000 0.00000 -0.00001 -0.00001 1.69659 A32 1.87766 0.00000 0.00000 0.00001 0.00001 1.87767 A33 1.91639 0.00000 0.00000 -0.00001 -0.00001 1.91639 A34 2.05603 0.00000 0.00000 0.00000 0.00000 2.05603 D1 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D2 -3.13877 0.00000 0.00000 0.00000 0.00000 -3.13877 D3 3.13923 0.00000 0.00000 0.00000 0.00000 3.13924 D4 0.00070 0.00000 0.00000 0.00000 0.00000 0.00070 D5 0.00186 0.00000 0.00000 0.00000 0.00000 0.00185 D6 3.14078 0.00000 0.00000 0.00000 0.00000 3.14078 D7 -3.13762 0.00000 0.00000 0.00000 0.00000 -3.13762 D8 0.00131 0.00000 0.00000 0.00000 0.00000 0.00131 D9 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D10 3.12195 0.00000 0.00000 0.00000 0.00000 3.12195 D11 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D12 -0.02270 0.00000 0.00000 0.00000 0.00000 -0.02270 D13 -0.00164 0.00000 0.00000 0.00000 0.00000 -0.00164 D14 -3.11340 0.00000 0.00000 0.00000 0.00000 -3.11340 D15 -3.12240 0.00000 0.00000 0.00000 0.00000 -3.12240 D16 0.04902 0.00000 0.00000 0.00000 0.00000 0.04902 D17 0.61502 0.00000 0.00000 -0.00005 -0.00005 0.61497 D18 2.75760 0.00000 0.00000 -0.00006 -0.00006 2.75754 D19 -1.42673 0.00000 0.00000 -0.00006 -0.00006 -1.42680 D20 -2.54714 0.00000 0.00000 -0.00006 -0.00006 -2.54719 D21 -0.40456 0.00000 0.00000 -0.00006 -0.00006 -0.40462 D22 1.69429 0.00000 0.00000 -0.00006 -0.00006 1.69423 D23 0.00330 0.00000 0.00000 0.00000 0.00000 0.00330 D24 -3.13606 0.00000 0.00000 0.00000 0.00000 -3.13606 D25 3.11714 0.00000 0.00000 0.00000 0.00000 3.11714 D26 -0.02222 0.00000 0.00000 0.00000 0.00000 -0.02222 D27 -2.25513 0.00000 0.00000 0.00005 0.00005 -2.25507 D28 -0.23489 0.00000 0.00000 0.00006 0.00006 -0.23484 D29 1.89696 0.00000 0.00000 0.00006 0.00006 1.89702 D30 0.91551 0.00000 0.00000 0.00005 0.00005 0.91557 D31 2.93575 0.00000 0.00000 0.00006 0.00006 2.93580 D32 -1.21559 0.00000 0.00000 0.00006 0.00006 -1.21553 D33 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D34 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 D35 3.13596 0.00000 0.00000 0.00000 0.00000 3.13596 D36 -0.00297 0.00000 0.00000 0.00000 0.00000 -0.00297 D37 0.79641 0.00000 0.00000 0.00006 0.00006 0.79646 D38 -1.18401 0.00000 0.00000 0.00006 0.00006 -1.18395 D39 2.96127 0.00000 0.00000 0.00006 0.00006 2.96132 D40 0.98085 0.00000 0.00000 0.00006 0.00006 0.98091 D41 -1.32401 0.00000 0.00000 0.00006 0.00006 -1.32395 D42 2.97876 0.00000 0.00000 0.00007 0.00007 2.97883 D43 0.84761 0.00000 0.00000 -0.00005 -0.00005 0.84757 D44 2.96292 0.00000 0.00000 -0.00005 -0.00005 2.96287 D45 -1.30923 0.00000 0.00000 -0.00005 -0.00005 -1.30928 D46 -1.06453 0.00000 0.00000 -0.00001 -0.00001 -1.06454 D47 0.88436 0.00000 0.00000 0.00000 0.00000 0.88435 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000164 0.001800 YES RMS Displacement 0.000037 0.001200 YES Predicted change in Energy=-2.802062D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4089 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4047 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4904 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4064 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5052 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3935 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0898 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0883 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1081 -DE/DX = 0.0 ! ! R14 R(10,15) 1.823 -DE/DX = 0.0 ! ! R15 R(10,18) 1.1096 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1111 -DE/DX = 0.0 ! ! R17 R(11,16) 1.4271 -DE/DX = 0.0 ! ! R18 R(11,17) 1.1119 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6873 -DE/DX = 0.0 ! ! R20 R(15,19) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9033 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0741 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0225 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8183 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5627 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.6188 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2008 -DE/DX = 0.0 ! ! A8 A(2,3,10) 117.8613 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.9275 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5337 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.7624 -DE/DX = 0.0 ! ! A12 A(5,4,11) 116.6833 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8269 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6633 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5096 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7167 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.1159 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.1672 -DE/DX = 0.0 ! ! A19 A(3,10,7) 110.95 -DE/DX = 0.0 ! ! A20 A(3,10,15) 113.6898 -DE/DX = 0.0 ! ! A21 A(3,10,18) 109.6344 -DE/DX = 0.0 ! ! A22 A(7,10,15) 108.6092 -DE/DX = 0.0 ! ! A23 A(7,10,18) 106.1984 -DE/DX = 0.0 ! ! A24 A(15,10,18) 107.4315 -DE/DX = 0.0 ! ! A25 A(4,11,14) 111.8319 -DE/DX = 0.0 ! ! A26 A(4,11,16) 114.6813 -DE/DX = 0.0 ! ! A27 A(4,11,17) 110.5093 -DE/DX = 0.0 ! ! A28 A(14,11,16) 102.1908 -DE/DX = 0.0 ! ! A29 A(14,11,17) 109.3758 -DE/DX = 0.0 ! ! A30 A(16,11,17) 107.8501 -DE/DX = 0.0 ! ! A31 A(10,15,16) 97.2079 -DE/DX = 0.0 ! ! A32 A(10,15,19) 107.5822 -DE/DX = 0.0 ! ! A33 A(16,15,19) 109.8012 -DE/DX = 0.0 ! ! A34 A(11,16,15) 117.8016 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0136 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.8385 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.8649 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.04 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1063 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.9536 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7723 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.0751 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0079 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 178.8747 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.8327 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -1.3004 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0939 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -178.3847 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -178.9004 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 2.8088 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 35.2382 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) 157.9987 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -81.7458 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -145.9402 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) -23.1797 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 97.0758 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.189 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.6831 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 178.5987 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -1.2734 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -129.2093 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) -13.4584 -DE/DX = 0.0 ! ! D29 D(3,4,11,17) 108.6878 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 52.4551 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) 168.2059 -DE/DX = 0.0 ! ! D32 D(5,4,11,17) -69.6479 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.195 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.9578 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.6773 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.17 -DE/DX = 0.0 ! ! D37 D(3,10,15,16) 45.6308 -DE/DX = 0.0 ! ! D38 D(3,10,15,19) -67.8389 -DE/DX = 0.0 ! ! D39 D(7,10,15,16) 169.668 -DE/DX = 0.0 ! ! D40 D(7,10,15,19) 56.1983 -DE/DX = 0.0 ! ! D41 D(18,10,15,16) -75.8601 -DE/DX = 0.0 ! ! D42 D(18,10,15,19) 170.6702 -DE/DX = 0.0 ! ! D43 D(4,11,16,15) 48.5648 -DE/DX = 0.0 ! ! D44 D(14,11,16,15) 169.7628 -DE/DX = 0.0 ! ! D45 D(17,11,16,15) -75.0135 -DE/DX = 0.0 ! ! D46 D(10,15,16,11) -60.9933 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 13:17:44 2018.