Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13708. 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 15-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\exo pm6 opt+freq.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.50718 -1.79646 0.00026 C -3.13438 -1.79646 0.00026 C -2.41244 -0.57134 0.00026 C -3.13031 0.65253 0.00063 C -4.55173 0.62315 0.00079 C -5.22323 -0.57482 0.0005 H -5.06791 -2.74281 0.00018 H -2.56959 -2.74078 0.00004 H -5.09897 1.57761 0.00087 H -6.32287 -0.60119 0.0006 O -0.31869 0.65543 0.00002 O -0.3058 3.10758 -0.00919 C -0.99071 -0.5418 0. C -2.40756 1.87725 0.00075 H -2.70049 2.42144 -0.87272 H -2.69394 2.42436 0.87456 H -0.66509 -1.0848 0.86256 H -0.66541 -1.0846 -0.86281 S -1.0347 1.87732 0.00048 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(1,7) 1.1 estimate D2E/DX2 ! ! R4 R(2,3) 1.422 estimate D2E/DX2 ! ! R5 R(2,8) 1.1003 estimate D2E/DX2 ! ! R6 R(3,4) 1.4189 estimate D2E/DX2 ! ! R7 R(3,13) 1.422 estimate D2E/DX2 ! ! R8 R(4,5) 1.4217 estimate D2E/DX2 ! ! R9 R(4,14) 1.4221 estimate D2E/DX2 ! ! R10 R(5,6) 1.3733 estimate D2E/DX2 ! ! R11 R(5,9) 1.1002 estimate D2E/DX2 ! ! R12 R(6,10) 1.1 estimate D2E/DX2 ! ! R13 R(11,13) 1.3729 estimate D2E/DX2 ! ! R14 R(11,19) 1.4162 estimate D2E/DX2 ! ! R15 R(12,19) 1.43 estimate D2E/DX2 ! ! R16 R(13,17) 1.07 estimate D2E/DX2 ! ! R17 R(13,18) 1.07 estimate D2E/DX2 ! ! R18 R(14,15) 1.07 estimate D2E/DX2 ! ! R19 R(14,16) 1.07 estimate D2E/DX2 ! ! R20 R(14,19) 1.3729 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.3763 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.6477 estimate D2E/DX2 ! ! A3 A(6,1,7) 118.976 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.5099 estimate D2E/DX2 ! ! A5 A(1,2,8) 120.8832 estimate D2E/DX2 ! ! A6 A(3,2,8) 118.6069 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.0959 estimate D2E/DX2 ! ! A8 A(2,3,13) 121.7004 estimate D2E/DX2 ! ! A9 A(4,3,13) 119.2037 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.2103 estimate D2E/DX2 ! ! A11 A(3,4,14) 119.0596 estimate D2E/DX2 ! ! A12 A(5,4,14) 121.73 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4559 estimate D2E/DX2 ! ! A14 A(4,5,9) 118.6441 estimate D2E/DX2 ! ! A15 A(6,5,9) 120.8999 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.3516 estimate D2E/DX2 ! ! A17 A(1,6,10) 119.0027 estimate D2E/DX2 ! ! A18 A(5,6,10) 120.6457 estimate D2E/DX2 ! ! A19 A(13,11,19) 120.3239 estimate D2E/DX2 ! ! A20 A(3,13,11) 120.4968 estimate D2E/DX2 ! ! A21 A(3,13,17) 107.0714 estimate D2E/DX2 ! ! A22 A(3,13,18) 107.0714 estimate D2E/DX2 ! ! A23 A(11,13,17) 107.0714 estimate D2E/DX2 ! ! A24 A(11,13,18) 107.0714 estimate D2E/DX2 ! ! A25 A(17,13,18) 107.4624 estimate D2E/DX2 ! ! A26 A(4,14,15) 107.3854 estimate D2E/DX2 ! ! A27 A(4,14,16) 107.7219 estimate D2E/DX2 ! ! A28 A(4,14,19) 120.5491 estimate D2E/DX2 ! ! A29 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! A30 A(15,14,19) 105.8776 estimate D2E/DX2 ! ! A31 A(16,14,19) 105.5324 estimate D2E/DX2 ! ! A32 A(11,19,12) 118.9836 estimate D2E/DX2 ! ! A33 A(11,19,14) 120.3669 estimate D2E/DX2 ! ! A34 A(12,19,14) 120.648 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.011 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.9971 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.9952 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.009 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0029 estimate D2E/DX2 ! ! D6 D(2,1,6,10) -179.9936 estimate D2E/DX2 ! ! D7 D(7,1,6,5) 179.991 estimate D2E/DX2 ! ! D8 D(7,1,6,10) 0.0003 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0171 estimate D2E/DX2 ! ! D10 D(1,2,3,13) -179.9875 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -179.9964 estimate D2E/DX2 ! ! D12 D(8,2,3,13) -0.0011 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0096 estimate D2E/DX2 ! ! D14 D(2,3,4,14) 179.9947 estimate D2E/DX2 ! ! D15 D(13,3,4,5) 179.995 estimate D2E/DX2 ! ! D16 D(13,3,4,14) -0.0008 estimate D2E/DX2 ! ! D17 D(2,3,13,11) -179.9995 estimate D2E/DX2 ! ! D18 D(2,3,13,17) -57.5017 estimate D2E/DX2 ! ! D19 D(2,3,13,18) 57.5026 estimate D2E/DX2 ! ! D20 D(4,3,13,11) -0.0042 estimate D2E/DX2 ! ! D21 D(4,3,13,17) 122.4937 estimate D2E/DX2 ! ! D22 D(4,3,13,18) -122.502 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.004 estimate D2E/DX2 ! ! D24 D(3,4,5,9) -179.9878 estimate D2E/DX2 ! ! D25 D(14,4,5,6) 179.9916 estimate D2E/DX2 ! ! D26 D(14,4,5,9) 0.0078 estimate D2E/DX2 ! ! D27 D(3,4,14,15) 121.1781 estimate D2E/DX2 ! ! D28 D(3,4,14,16) -120.9986 estimate D2E/DX2 ! ! D29 D(3,4,14,19) 0.0014 estimate D2E/DX2 ! ! D30 D(5,4,14,15) -58.8176 estimate D2E/DX2 ! ! D31 D(5,4,14,16) 59.0057 estimate D2E/DX2 ! ! D32 D(5,4,14,19) -179.9942 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.0104 estimate D2E/DX2 ! ! D34 D(4,5,6,10) -179.999 estimate D2E/DX2 ! ! D35 D(9,5,6,1) 179.9938 estimate D2E/DX2 ! ! D36 D(9,5,6,10) -0.0156 estimate D2E/DX2 ! ! D37 D(19,11,13,3) 0.0084 estimate D2E/DX2 ! ! D38 D(19,11,13,17) -122.4894 estimate D2E/DX2 ! ! D39 D(19,11,13,18) 122.5063 estimate D2E/DX2 ! ! D40 D(13,11,19,12) -179.557 estimate D2E/DX2 ! ! D41 D(13,11,19,14) -0.0078 estimate D2E/DX2 ! ! D42 D(4,14,19,11) 0.0027 estimate D2E/DX2 ! ! D43 D(4,14,19,12) 179.5444 estimate D2E/DX2 ! ! D44 D(15,14,19,11) -121.9076 estimate D2E/DX2 ! ! D45 D(15,14,19,12) 57.634 estimate D2E/DX2 ! ! D46 D(16,14,19,11) 122.0685 estimate D2E/DX2 ! ! D47 D(16,14,19,12) -58.3898 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 -4.507178 -1.796460 0.000263 2 6 0 -3.134377 -1.796460 0.000263 3 6 0 -2.412439 -0.571339 0.000263 4 6 0 -3.130309 0.652527 0.000633 5 6 0 -4.551725 0.623154 0.000787 6 6 0 -5.223230 -0.574821 0.000497 7 1 0 -5.067909 -2.742806 0.000183 8 1 0 -2.569588 -2.740782 0.000035 9 1 0 -5.098966 1.577610 0.000869 10 1 0 -6.322867 -0.601188 0.000599 11 8 0 -0.318686 0.655429 0.000016 12 8 0 -0.305795 3.107582 -0.009193 13 6 0 -0.990712 -0.541796 0.000000 14 6 0 -2.407559 1.877253 0.000748 15 1 0 -2.700494 2.421439 -0.872723 16 1 0 -2.693940 2.424364 0.874565 17 1 0 -0.665088 -1.084801 0.862563 18 1 0 -0.665412 -1.084596 -0.862813 19 16 0 -1.034698 1.877321 0.000475 --------------------------------------------------------------------- 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 1.099995 2.152700 3.430275 3.909294 3.405310 8 H 2.155458 1.100332 2.175127 3.439325 3.904476 9 H 3.425575 3.904351 3.440263 2.175176 1.100209 10 H 2.173799 3.405164 3.910542 3.429902 2.153127 11 O 4.853373 3.733614 2.426677 2.811625 4.233162 12 O 6.457657 5.661324 4.239398 3.742362 4.919390 13 C 3.733593 2.483844 1.422034 2.450364 3.746722 14 C 4.231379 3.744921 2.448597 1.422083 2.483991 15 H 4.670854 4.329091 3.130782 2.019044 2.724684 16 H 4.676279 4.332867 3.133350 2.023259 2.731155 17 H 4.001459 2.710610 2.015053 3.136646 4.331941 18 H 4.001352 2.710616 2.015053 3.136695 4.331934 19 S 5.055174 4.231468 2.809645 2.427284 3.733954 6 7 8 9 10 6 C 0.000000 7 H 2.173542 0.000000 8 H 3.425376 2.498322 0.000000 9 H 2.156015 4.320528 5.004624 0.000000 10 H 1.099953 2.482226 4.320297 2.499019 0.000000 11 O 5.056488 5.839788 4.074409 4.868418 6.134271 12 O 6.143399 7.543531 6.271220 5.031441 7.068255 13 C 4.232647 4.633355 2.707100 4.622730 5.332486 14 C 3.733721 5.331267 4.620877 2.708036 4.633822 15 H 4.013014 5.747699 5.237114 2.688472 4.797974 16 H 4.019503 5.753252 5.240133 2.695271 4.804882 17 H 4.666893 4.783044 2.667085 5.243112 5.743459 18 H 4.666785 4.782928 2.667085 5.243062 5.743341 19 S 4.853535 6.132892 4.866494 4.075304 5.840183 11 12 13 14 15 11 O 0.000000 12 O 2.452204 0.000000 13 C 1.372941 3.713106 0.000000 14 C 2.419968 2.435410 2.803436 0.000000 15 H 3.090869 2.636486 3.530688 1.070000 0.000000 16 H 3.088009 2.636485 3.530432 1.070000 1.747303 17 H 1.972912 4.297107 1.070000 3.542978 4.409967 18 H 1.972912 4.293292 1.070000 3.543073 4.053879 19 S 1.416225 1.430012 2.419517 1.372861 1.957910 16 17 18 19 16 H 0.000000 17 H 4.053470 0.000000 18 H 4.409786 1.725376 0.000000 19 S 1.953554 3.107085 3.107185 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 3.154704 0.347470 -0.001482 2 6 0 2.111211 1.239493 -0.001017 3 6 0 0.766389 0.777357 0.000013 4 6 0 0.516809 -0.619387 0.000926 5 6 0 1.616342 -1.520672 0.000580 6 6 0 2.905189 -1.046400 -0.000706 7 1 0 4.195846 0.702453 -0.002359 8 1 0 2.295507 2.324281 -0.001660 9 1 0 1.412122 -2.601761 0.001090 10 1 0 3.758178 -1.740883 -0.000993 11 8 0 -1.622247 1.205352 0.001262 12 8 0 -3.225418 -0.650205 -0.006369 13 6 0 -0.333491 1.678715 0.000250 14 6 0 -0.828373 -1.080695 0.002071 15 1 0 -0.959898 -1.684919 -0.871149 16 1 0 -0.965602 -1.682416 0.876142 17 1 0 -0.227586 2.303280 0.862574 18 1 0 -0.228637 2.302452 -0.862802 19 16 0 -1.871956 -0.188685 0.002263 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7045790 0.7327389 0.5805660 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.961526231779 0.656623782866 -0.002799918363 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 3.989609989691 2.342302342537 -0.001922539027 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 1.448265221568 1.468992460575 0.000024785810 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 0.976628265061 -1.170471775386 0.001749582377 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 3.054443609658 -2.873653278425 0.001096524284 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 5.490012252363 -1.977409275041 -0.001333663649 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 7.928999264105 1.327444125063 -0.004457271122 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 4.337880209918 4.392254598917 -0.003137778268 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 2.668523284871 -4.916614874187 0.002059370101 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 7.101927240599 -3.289792443403 -0.001875687397 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 O11 Shell 11 SP 6 bf 29 - 32 -3.065602164961 2.277784511355 0.002384095193 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 O12 Shell 12 SP 6 bf 33 - 36 -6.095156934681 -1.228708475909 -0.012036024281 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 C13 Shell 13 SP 6 bf 37 - 40 -0.630205732846 3.172311597872 0.000472268764 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 C14 Shell 14 SP 6 bf 41 - 44 -1.565397703112 -2.042217149514 0.003914265537 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 H15 Shell 15 S 6 bf 45 - 45 -1.813945218120 -3.184035141946 -1.646233596092 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 46 - 46 -1.824724247456 -3.179304855952 1.655668934044 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 H17 Shell 17 S 6 bf 47 - 47 -0.430076148535 4.352568471446 1.630028646097 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 48 - 48 -0.432060776649 4.351003281744 -1.630458948617 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 S19 Shell 19 SPD 6 bf 49 - 57 -3.537483976035 -0.356562729885 0.004275870597 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 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 348.1382330628 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.200663698940 A.U. after 23 cycles NFock= 22 Conv=0.41D-08 -V/T= 1.0057 ********************************************************************** 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 -- -1.25529 -1.14068 -1.11845 -1.05089 -1.01077 Alpha occ. eigenvalues -- -0.94219 -0.89723 -0.81987 -0.79325 -0.68921 Alpha occ. eigenvalues -- -0.66860 -0.66742 -0.63457 -0.58473 -0.58460 Alpha occ. eigenvalues -- -0.56762 -0.53917 -0.53550 -0.50470 -0.50061 Alpha occ. eigenvalues -- -0.48201 -0.45644 -0.45364 -0.43139 -0.39685 Alpha occ. eigenvalues -- -0.39626 -0.36905 -0.34758 -0.21812 Alpha virt. eigenvalues -- -0.00572 -0.00292 0.01800 0.07466 0.07997 Alpha virt. eigenvalues -- 0.09674 0.13081 0.13836 0.15823 0.15957 Alpha virt. eigenvalues -- 0.16005 0.16418 0.16746 0.17194 0.18053 Alpha virt. eigenvalues -- 0.19253 0.19695 0.20336 0.20523 0.21066 Alpha virt. eigenvalues -- 0.21163 0.21530 0.22959 0.35870 0.38213 Alpha virt. eigenvalues -- 0.39491 0.40522 0.42977 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.25529 -1.14068 -1.11845 -1.05089 -1.01077 1 1 C 1S 0.00780 0.01141 0.29178 0.34033 -0.04408 2 1PX -0.01086 -0.00915 -0.11570 -0.07160 -0.03458 3 1PY -0.00242 0.00576 -0.03080 -0.03743 0.12205 4 1PZ 0.00001 0.00000 0.00010 0.00007 -0.00003 5 2 C 1S 0.02419 0.05053 0.32086 0.23286 0.24918 6 1PX -0.02450 -0.03277 -0.03928 0.07688 -0.12703 7 1PY -0.01267 0.00161 -0.11245 -0.08692 0.04234 8 1PZ 0.00002 0.00002 0.00006 -0.00004 0.00005 9 3 C 1S 0.15281 0.13577 0.36481 -0.01835 0.36509 10 1PX -0.08055 -0.06226 0.07190 0.14533 -0.02533 11 1PY -0.04392 0.06174 -0.06461 0.01244 0.18172 12 1PZ 0.00004 0.00002 -0.00001 -0.00013 -0.00010 13 4 C 1S 0.24051 -0.05761 0.36526 -0.14728 -0.11591 14 1PX -0.12048 0.05006 0.09405 0.16866 -0.03929 15 1PY 0.01616 0.08417 0.03757 0.02240 0.17898 16 1PZ -0.00002 -0.00001 -0.00011 -0.00016 -0.00007 17 5 C 1S 0.05840 -0.04141 0.32210 0.12431 -0.32090 18 1PX -0.04552 0.02796 0.00265 0.13797 -0.03239 19 1PY 0.02391 0.00383 0.12074 0.04763 -0.02001 20 1PZ -0.00001 0.00000 -0.00009 -0.00013 0.00006 21 6 C 1S 0.01104 -0.00264 0.29252 0.30749 -0.26713 22 1PX -0.01453 0.00578 -0.09817 -0.02869 0.07169 23 1PY 0.00389 0.00688 0.06877 0.08007 0.03456 24 1PZ 0.00000 0.00000 0.00005 -0.00001 -0.00007 25 7 H 1S -0.00027 0.00267 0.07983 0.11631 -0.01597 26 8 H 1S 0.00624 0.02336 0.09440 0.07023 0.12489 27 9 H 1S 0.02419 -0.02480 0.09399 0.02087 -0.13244 28 10 H 1S 0.00046 -0.00142 0.08014 0.10455 -0.10427 29 11 O 1S 0.37050 0.59915 -0.24203 0.20043 -0.23161 30 1PX 0.07844 0.16376 0.05075 -0.11157 0.09418 31 1PY -0.16727 -0.00203 0.08509 -0.09248 0.08837 32 1PZ -0.00034 -0.00016 0.00023 -0.00039 -0.00020 33 12 O 1S 0.12314 -0.27803 -0.19535 0.45003 0.29592 34 1PX 0.13183 -0.14510 -0.09613 0.16042 0.09240 35 1PY 0.02787 0.00062 -0.04388 0.08156 0.01324 36 1PZ 0.00043 -0.00075 -0.00046 0.00081 0.00046 37 13 C 1S 0.17335 0.33019 0.11735 -0.10708 0.37370 38 1PX -0.06156 -0.13621 0.12364 -0.03185 0.18033 39 1PY -0.10286 -0.07124 -0.01967 0.01057 0.00998 40 1PZ 0.00001 0.00009 -0.00001 -0.00010 -0.00018 41 14 C 1S 0.45668 -0.28965 0.09463 -0.27403 -0.08120 42 1PX -0.06359 0.07823 0.13534 -0.09963 -0.07783 43 1PY 0.12020 0.03563 -0.00458 -0.00130 0.01949 44 1PZ -0.00032 0.00015 0.00001 -0.00024 -0.00008 45 15 H 1S 0.17402 -0.14200 0.03831 -0.10949 -0.03662 46 16 H 1S 0.17410 -0.14209 0.03796 -0.10946 -0.03638 47 17 H 1S 0.05186 0.12334 0.05470 -0.04189 0.18117 48 18 H 1S 0.05191 0.12336 0.05467 -0.04180 0.18124 49 19 S 1S 0.56409 -0.17743 -0.21157 0.20977 0.03738 50 1PX 0.15010 0.10503 0.11815 -0.30320 -0.13785 51 1PY -0.00895 0.35785 -0.06982 0.09158 -0.13503 52 1PZ -0.00154 0.00088 0.00111 -0.00200 -0.00091 53 1D 0 -0.06346 0.00844 0.02989 -0.03550 -0.00228 54 1D+1 0.00022 -0.00035 -0.00027 0.00055 0.00034 55 1D-1 0.00003 -0.00019 -0.00005 0.00016 0.00017 56 1D+2 -0.00700 -0.05439 0.01151 0.00542 0.04870 57 1D-2 -0.00118 0.02910 -0.02260 0.05056 0.01847 6 7 8 9 10 O O O O O Eigenvalues -- -0.94219 -0.89723 -0.81987 -0.79325 -0.68921 1 1 C 1S -0.38260 0.19210 0.16370 -0.24467 -0.20174 2 1PX 0.03242 0.10252 -0.01690 -0.14562 -0.22950 3 1PY -0.13118 -0.16529 0.21460 0.16674 -0.14800 4 1PZ 0.00002 0.00000 -0.00008 0.00005 0.00040 5 2 C 1S -0.33679 -0.17555 0.15730 0.31723 0.09158 6 1PX -0.16175 0.10891 0.21659 -0.08864 -0.22820 7 1PY 0.04041 0.02264 0.01438 0.16799 -0.11604 8 1PZ 0.00010 -0.00007 -0.00018 0.00000 0.00058 9 3 C 1S 0.08380 -0.22783 -0.24930 -0.06997 0.11721 10 1PX -0.13819 -0.15126 0.06356 0.20477 0.26122 11 1PY -0.04384 0.18807 -0.02738 0.27956 -0.12571 12 1PZ 0.00005 0.00003 -0.00009 -0.00018 0.00095 13 4 C 1S 0.21512 -0.30834 0.14455 -0.26660 -0.07936 14 1PX 0.13807 -0.09606 -0.01810 0.10354 0.04232 15 1PY -0.05095 -0.08729 -0.25510 -0.20236 0.18299 16 1PZ -0.00019 0.00018 -0.00006 0.00019 0.00135 17 5 C 1S 0.38534 -0.00038 0.06457 0.31212 -0.17356 18 1PX -0.01661 0.21664 -0.25333 0.07830 0.19161 19 1PY 0.01156 -0.07457 -0.01532 -0.16675 0.15012 20 1PZ -0.00005 -0.00012 0.00012 0.00003 0.00034 21 6 C 1S 0.08618 0.37139 -0.26765 -0.05059 0.13144 22 1PX -0.14942 0.08901 -0.02854 -0.20465 -0.03638 23 1PY -0.17982 0.00635 0.08644 -0.23476 -0.01693 24 1PZ 0.00019 -0.00006 -0.00004 0.00027 0.00025 25 7 H 1S -0.17744 0.11070 0.10301 -0.15784 -0.25958 26 8 H 1S -0.14360 -0.05299 0.10062 0.22995 -0.05317 27 9 H 1S 0.16833 0.02056 0.06559 0.22794 -0.19351 28 10 H 1S 0.03704 0.20190 -0.16241 -0.02891 0.04923 29 11 O 1S -0.00991 -0.09094 0.20419 0.03800 0.21586 30 1PX 0.07334 0.22513 0.13767 -0.07663 0.12195 31 1PY 0.10636 0.20162 0.30747 -0.04591 0.31131 32 1PZ -0.00035 -0.00003 -0.00031 0.00025 0.00232 33 12 O 1S 0.36499 -0.03043 0.27268 -0.20148 0.08825 34 1PX 0.05799 0.00950 -0.03295 0.02794 -0.03511 35 1PY 0.03055 -0.05310 -0.03048 -0.00716 -0.10748 36 1PZ 0.00028 0.00006 -0.00014 0.00029 0.00115 37 13 C 1S 0.20629 0.34040 0.05881 0.01450 -0.15683 38 1PX 0.00250 -0.08017 -0.26130 0.05552 -0.25498 39 1PY 0.00812 0.10675 0.11447 0.10874 -0.04684 40 1PZ -0.00012 0.00001 0.00001 0.00002 0.00197 41 14 C 1S -0.14177 0.12971 0.12058 0.03891 0.12177 42 1PX 0.11694 -0.15384 0.18589 -0.19288 -0.15926 43 1PY -0.02868 -0.06323 -0.18982 -0.10751 -0.15323 44 1PZ -0.00048 0.00037 -0.00056 0.00067 0.00427 45 15 H 1S -0.05332 0.08315 0.10736 0.06581 0.11657 46 16 H 1S -0.05415 0.08384 0.10598 0.06669 0.12112 47 17 H 1S 0.09391 0.17920 0.05073 0.05096 -0.10777 48 18 H 1S 0.09401 0.17920 0.05080 0.05088 -0.10955 49 19 S 1S -0.06835 -0.01887 -0.22922 0.10355 -0.15937 50 1PX -0.20590 0.07565 -0.10941 0.04335 0.02341 51 1PY -0.01102 -0.19653 -0.08318 -0.01554 -0.20119 52 1PZ -0.00110 0.00044 -0.00022 0.00063 0.00343 53 1D 0 -0.00219 0.01163 0.00739 -0.00042 0.00504 54 1D+1 0.00037 -0.00003 0.00017 -0.00013 0.00018 55 1D-1 0.00016 0.00003 0.00011 -0.00010 -0.00001 56 1D+2 0.04019 0.02178 0.02736 -0.04055 0.00076 57 1D-2 0.03985 -0.01618 0.01363 -0.02239 -0.01764 11 12 13 14 15 O O O O O Eigenvalues -- -0.66860 -0.66742 -0.63457 -0.58473 -0.58460 1 1 C 1S -0.07160 -0.00433 -0.05940 -0.08601 0.11255 2 1PX 0.13708 0.01424 0.02627 -0.15067 0.19433 3 1PY -0.09805 -0.00740 0.24777 -0.03905 0.05070 4 1PZ -0.00277 0.03171 -0.00003 0.02707 0.02021 5 2 C 1S 0.08610 0.00611 0.14254 0.07259 -0.09481 6 1PX -0.16611 -0.01271 0.18627 0.07355 -0.09573 7 1PY 0.20225 0.01809 0.17447 0.10362 -0.13748 8 1PZ -0.00553 0.06515 -0.00005 0.06365 0.04857 9 3 C 1S 0.10455 0.00873 -0.00664 -0.16809 0.21918 10 1PX 0.01995 -0.00044 -0.13352 0.03318 -0.04302 11 1PY 0.17817 0.01603 -0.13499 -0.02636 0.03533 12 1PZ -0.01474 0.17138 0.00050 0.13459 0.10237 13 4 C 1S 0.02415 0.00325 0.00723 0.09748 -0.12889 14 1PX -0.28288 -0.02379 -0.18170 -0.09810 0.12738 15 1PY -0.08876 -0.00869 0.18509 -0.06478 0.08443 16 1PZ -0.01904 0.22148 0.00045 -0.05967 -0.04694 17 5 C 1S -0.13935 -0.01042 0.04283 -0.07336 0.09570 18 1PX 0.02381 -0.00008 0.18818 0.06182 -0.07942 19 1PY -0.14491 -0.01337 -0.21044 0.18503 -0.24186 20 1PZ -0.00736 0.08520 0.00014 -0.02740 -0.02128 21 6 C 1S 0.18032 0.01409 0.03709 0.09355 -0.12228 22 1PX 0.28696 0.02516 0.00469 -0.03543 0.04432 23 1PY -0.13589 -0.01116 -0.31062 -0.00673 0.00988 24 1PZ -0.00340 0.03749 0.00024 -0.00400 -0.00344 25 7 H 1S 0.02964 0.00509 0.03988 -0.15174 0.19661 26 8 H 1S 0.15004 0.01289 0.19679 0.11945 -0.15752 27 9 H 1S 0.02394 0.00364 0.12828 -0.17494 0.22844 28 10 H 1S 0.28192 0.02363 0.14900 0.03202 -0.04342 29 11 O 1S 0.14593 0.01205 -0.08643 -0.05587 0.07241 30 1PX -0.23975 -0.02224 0.33480 -0.04157 0.05594 31 1PY -0.06520 -0.00774 0.03410 -0.00321 0.00376 32 1PZ -0.03039 0.36157 0.00034 0.30194 0.23075 33 12 O 1S 0.19352 0.01798 0.16757 -0.00549 0.00678 34 1PX -0.14688 -0.01389 -0.06607 0.00640 -0.00712 35 1PY 0.03469 0.00342 -0.07170 0.05610 -0.07361 36 1PZ -0.01532 0.17181 -0.00063 -0.03923 -0.03009 37 13 C 1S -0.08187 -0.00580 -0.09179 0.03123 -0.04050 38 1PX 0.18422 0.01828 -0.18033 -0.03551 0.04681 39 1PY -0.03132 -0.00227 -0.27591 0.19207 -0.25088 40 1PZ -0.02505 0.29625 0.00081 0.43974 0.33627 41 14 C 1S 0.16067 0.01307 -0.03893 0.01089 -0.01429 42 1PX 0.32684 0.02869 0.05164 0.15260 -0.19917 43 1PY -0.20326 -0.01673 0.29584 0.18384 -0.24018 44 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1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PZ 1.57082 37 13 C 1S 0.00000 1.05679 38 1PX 0.00000 0.00000 0.91437 39 1PY 0.00000 0.00000 0.00000 1.04175 40 1PZ 0.00000 0.00000 0.00000 0.00000 1.14967 41 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 14 C 1S 1.08630 42 1PX 0.00000 1.21333 43 1PY 0.00000 0.00000 1.33687 44 1PZ 0.00000 0.00000 0.00000 1.21673 45 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.73640 46 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 16 H 1S 0.73593 47 17 H 1S 0.00000 0.85254 48 18 H 1S 0.00000 0.00000 0.85288 49 19 S 1S 0.00000 0.00000 0.00000 1.83894 50 1PX 0.00000 0.00000 0.00000 0.00000 0.77691 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 0.79536 52 1PZ 0.00000 0.72828 53 1D 0 0.00000 0.00000 0.17387 54 1D+1 0.00000 0.00000 0.00000 0.04035 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.04556 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1D+2 0.10108 57 1D-2 0.00000 0.12782 Gross orbital populations: 1 1 1 C 1S 1.10560 2 1PX 1.05613 3 1PY 0.98295 4 1PZ 0.99797 5 2 C 1S 1.10604 6 1PX 0.97007 7 1PY 1.06868 8 1PZ 1.01365 9 3 C 1S 1.09794 10 1PX 0.97971 11 1PY 0.98249 12 1PZ 0.99754 13 4 C 1S 1.06102 14 1PX 0.87830 15 1PY 0.95233 16 1PZ 1.01188 17 5 C 1S 1.10968 18 1PX 0.98631 19 1PY 1.06865 20 1PZ 1.03149 21 6 C 1S 1.10461 22 1PX 1.02418 23 1PY 1.00926 24 1PZ 0.99470 25 7 H 1S 0.84875 26 8 H 1S 0.84575 27 9 H 1S 0.84598 28 10 H 1S 0.85009 29 11 O 1S 1.82607 30 1PX 1.38257 31 1PY 1.54542 32 1PZ 1.70719 33 12 O 1S 1.87780 34 1PX 1.51190 35 1PY 1.77474 36 1PZ 1.57082 37 13 C 1S 1.05679 38 1PX 0.91437 39 1PY 1.04175 40 1PZ 1.14967 41 14 C 1S 1.08630 42 1PX 1.21333 43 1PY 1.33687 44 1PZ 1.21673 45 15 H 1S 0.73640 46 16 H 1S 0.73593 47 17 H 1S 0.85254 48 18 H 1S 0.85288 49 19 S 1S 1.83894 50 1PX 0.77691 51 1PY 0.79536 52 1PZ 0.72828 53 1D 0 0.17387 54 1D+1 0.04035 55 1D-1 0.04556 56 1D+2 0.10108 57 1D-2 0.12782 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.142642 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.158444 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.057676 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.903542 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.196130 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.132753 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 S 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 0.848748 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845752 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.845984 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850092 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.461251 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.735262 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.162583 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.853230 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.736400 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.735926 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.852538 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852876 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 O 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 S 4.628169 Mulliken charges: 1 1 C -0.142642 2 C -0.158444 3 C -0.057676 4 C 0.096458 5 C -0.196130 6 C -0.132753 7 H 0.151252 8 H 0.154248 9 H 0.154016 10 H 0.149908 11 O -0.461251 12 O -0.735262 13 C -0.162583 14 C -0.853230 15 H 0.263600 16 H 0.264074 17 H 0.147462 18 H 0.147124 19 S 1.371831 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008609 2 C -0.004196 3 C -0.057676 4 C 0.096458 5 C -0.042114 6 C 0.017155 11 O -0.461251 12 O -0.735262 13 C 0.132003 14 C -0.325556 19 S 1.371831 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5423 Y= -0.7817 Z= 0.0041 Tot= 5.5971 N-N= 3.481382330628D+02 E-N=-6.227194057132D+02 KE=-3.504237972767D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.255288 -1.131216 2 O -1.140678 -1.004935 3 O -1.118446 -1.080605 4 O -1.050889 -0.967185 5 O -1.010773 -0.976353 6 O -0.942187 -0.908686 7 O -0.897235 -0.862175 8 O -0.819872 -0.743596 9 O -0.793250 -0.767886 10 O -0.689209 -0.632315 11 O -0.668595 -0.606078 12 O -0.667419 -0.601312 13 O -0.634565 -0.575907 14 O -0.584734 -0.569183 15 O -0.584596 -0.574833 16 O -0.567618 -0.512916 17 O -0.539170 -0.477688 18 O -0.535498 -0.496461 19 O -0.504705 -0.451620 20 O -0.500612 -0.425182 21 O -0.482012 -0.420557 22 O -0.456437 -0.422578 23 O -0.453645 -0.404170 24 O -0.431386 -0.367680 25 O -0.396852 -0.284819 26 O -0.396260 -0.294130 27 O -0.369049 -0.387431 28 O -0.347578 -0.380641 29 O -0.218117 -0.193054 30 V -0.005723 -0.282079 31 V -0.002920 -0.285138 32 V 0.018003 -0.139521 33 V 0.074661 -0.127485 34 V 0.079968 -0.244586 35 V 0.096744 -0.173284 36 V 0.130814 -0.197732 37 V 0.138359 -0.125137 38 V 0.158229 -0.155478 39 V 0.159575 -0.262591 40 V 0.160049 -0.180956 41 V 0.164178 -0.186734 42 V 0.167460 -0.216945 43 V 0.171936 -0.134285 44 V 0.180525 -0.188333 45 V 0.192534 -0.244310 46 V 0.196954 -0.251502 47 V 0.203363 -0.248354 48 V 0.205228 -0.231494 49 V 0.210660 -0.223384 50 V 0.211629 -0.227494 51 V 0.215299 -0.198036 52 V 0.229594 -0.239278 53 V 0.358697 -0.073886 54 V 0.382129 -0.117646 55 V 0.394909 -0.121026 56 V 0.405216 -0.077427 57 V 0.429770 -0.049246 Total kinetic energy from orbitals=-3.504237972767D+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 -0.018432269 0.000510515 0.000013639 2 6 0.018972299 0.002974818 -0.000032330 3 6 -0.082385995 0.014222672 0.000043295 4 6 -0.051160472 -0.082893984 0.000262288 5 6 0.010106295 0.015433522 -0.000009234 6 6 -0.008431740 -0.015824127 0.000009405 7 1 0.002604184 0.004359711 -0.000001452 8 1 -0.003048868 0.004078861 0.000007297 9 1 0.001970750 -0.005128105 0.000015849 10 1 0.005138261 0.000161723 -0.000005378 11 8 0.063977061 -0.079967761 -0.000170558 12 8 0.001525115 0.035839020 -0.000832362 13 6 0.035045559 -0.087581824 -0.000267330 14 6 -0.358923304 0.021444746 -0.000967427 15 1 -0.031484864 0.033410663 -0.036320629 16 1 -0.031518453 0.033218588 0.036547996 17 1 0.016206574 -0.015120319 0.022508183 18 1 0.016160181 -0.015198934 -0.022508003 19 16 0.413679686 0.136060215 0.001706752 ------------------------------------------------------------------- Cartesian Forces: Max 0.413679686 RMS 0.080177523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.440133075 RMS 0.052251962 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 --- 0.01805 0.01815 0.01829 0.02014 0.02020 Eigenvalues --- 0.02130 0.02159 0.02195 0.02288 0.02381 Eigenvalues --- 0.04479 0.05354 0.05802 0.06378 0.08096 Eigenvalues --- 0.08274 0.12387 0.12793 0.12896 0.13345 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22501 0.23280 0.23994 0.24557 0.24999 Eigenvalues --- 0.25000 0.33645 0.33659 0.33683 0.33687 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38145 Eigenvalues --- 0.39823 0.40362 0.41523 0.42256 0.42748 Eigenvalues --- 0.48484 0.49230 0.49801 1.05448 1.07491 Eigenvalues --- 1.34396 RFO step: Lambda=-2.22645580D-01 EMin= 1.80450449D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.645 Iteration 1 RMS(Cart)= 0.04662996 RMS(Int)= 0.00052298 Iteration 2 RMS(Cart)= 0.00054533 RMS(Int)= 0.00018707 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00018707 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59422 0.01065 0.00000 0.00983 0.00986 2.60408 R2 2.67590 -0.01233 0.00000 -0.00962 -0.00954 2.66636 R3 2.07869 -0.00508 0.00000 -0.00586 -0.00586 2.07283 R4 2.68721 -0.00325 0.00000 -0.00542 -0.00546 2.68175 R5 2.07933 -0.00507 0.00000 -0.00585 -0.00585 2.07348 R6 2.68127 0.03190 0.00000 0.01335 0.01291 2.69418 R7 2.68725 0.10572 0.00000 0.08546 0.08515 2.77240 R8 2.68666 -0.00373 0.00000 -0.00410 -0.00413 2.68253 R9 2.68735 0.09258 0.00000 0.09773 0.09767 2.78502 R10 2.59524 0.00798 0.00000 0.00905 0.00909 2.60433 R11 2.07909 -0.00543 0.00000 -0.00626 -0.00626 2.07283 R12 2.07861 -0.00514 0.00000 -0.00593 -0.00593 2.07268 R13 2.59448 0.09171 0.00000 0.07742 0.07749 2.67197 R14 2.67628 0.15342 0.00000 0.08092 0.08128 2.75756 R15 2.70233 0.03162 0.00000 0.01598 0.01598 2.71831 R16 2.02201 0.03075 0.00000 0.03335 0.03335 2.05536 R17 2.02201 0.03077 0.00000 0.03338 0.03338 2.05539 R18 2.02201 0.05526 0.00000 0.05994 0.05994 2.08195 R19 2.02201 0.05527 0.00000 0.05995 0.05995 2.08196 R20 2.59433 0.44013 0.00000 0.18251 0.18282 2.77715 A1 2.10096 0.00011 0.00000 -0.00194 -0.00195 2.09902 A2 2.10570 -0.00007 0.00000 0.00094 0.00094 2.10664 A3 2.07652 -0.00003 0.00000 0.00100 0.00101 2.07753 A4 2.10330 0.01080 0.00000 0.00671 0.00658 2.10988 A5 2.10981 -0.00595 0.00000 -0.00427 -0.00421 2.10560 A6 2.07008 -0.00486 0.00000 -0.00244 -0.00237 2.06771 A7 2.07862 -0.01405 0.00000 -0.00513 -0.00496 2.07365 A8 2.12407 -0.04100 0.00000 -0.02275 -0.02223 2.10185 A9 2.08050 0.05505 0.00000 0.02788 0.02719 2.10768 A10 2.08061 -0.00121 0.00000 -0.00280 -0.00274 2.07787 A11 2.07798 0.02683 0.00000 0.02351 0.02306 2.10104 A12 2.12459 -0.02562 0.00000 -0.02071 -0.02032 2.10427 A13 2.10235 0.00642 0.00000 0.00560 0.00551 2.10786 A14 2.07073 -0.00234 0.00000 -0.00133 -0.00128 2.06945 A15 2.11010 -0.00409 0.00000 -0.00428 -0.00423 2.10587 A16 2.10053 -0.00207 0.00000 -0.00245 -0.00244 2.09809 A17 2.07699 0.00108 0.00000 0.00129 0.00129 2.07828 A18 2.10566 0.00100 0.00000 0.00116 0.00115 2.10682 A19 2.10005 0.02893 0.00000 0.05837 0.05887 2.15892 A20 2.10307 0.00316 0.00000 -0.03832 -0.03861 2.06445 A21 1.86875 0.00545 0.00000 0.02124 0.02124 1.88999 A22 1.86875 0.00535 0.00000 0.02112 0.02111 1.88986 A23 1.86875 -0.00553 0.00000 0.00261 0.00286 1.87161 A24 1.86875 -0.00539 0.00000 0.00287 0.00313 1.87188 A25 1.87557 -0.00390 0.00000 -0.00796 -0.00825 1.86732 A26 1.87423 0.00429 0.00000 -0.00734 -0.00731 1.86692 A27 1.88010 0.00384 0.00000 -0.00808 -0.00805 1.87205 A28 2.10398 -0.03966 0.00000 -0.01792 -0.01763 2.08635 A29 1.91063 -0.01354 0.00000 -0.02266 -0.02307 1.88757 A30 1.84791 0.02254 0.00000 0.02698 0.02685 1.87476 A31 1.84189 0.02274 0.00000 0.02724 0.02709 1.86898 A32 2.07666 0.06006 0.00000 0.05803 0.05772 2.13437 A33 2.10080 -0.07430 0.00000 -0.05351 -0.05288 2.04792 A34 2.10570 0.01423 0.00000 -0.00453 -0.00485 2.10085 D1 -0.00019 0.00002 0.00000 0.00004 0.00004 -0.00015 D2 -3.14154 0.00002 0.00000 0.00004 0.00005 -3.14150 D3 3.14151 0.00000 0.00000 0.00001 0.00001 3.14151 D4 0.00016 0.00000 0.00000 0.00001 0.00001 0.00017 D5 -0.00005 -0.00001 0.00000 -0.00002 -0.00002 -0.00007 D6 -3.14148 -0.00001 0.00000 -0.00003 -0.00003 -3.14151 D7 3.14144 0.00001 0.00000 0.00002 0.00002 3.14146 D8 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D9 0.00030 -0.00001 0.00000 -0.00001 -0.00001 0.00028 D10 -3.14138 0.00004 0.00000 0.00011 0.00011 -3.14127 D11 -3.14153 -0.00001 0.00000 -0.00002 -0.00002 -3.14155 D12 -0.00002 0.00004 0.00000 0.00010 0.00011 0.00009 D13 -0.00017 -0.00001 0.00000 -0.00004 -0.00004 -0.00021 D14 3.14150 0.00002 0.00000 0.00005 0.00005 3.14155 D15 3.14150 -0.00006 0.00000 -0.00016 -0.00016 3.14134 D16 -0.00001 -0.00003 0.00000 -0.00006 -0.00007 -0.00008 D17 -3.14158 0.00004 0.00000 0.00009 0.00009 -3.14149 D18 -1.00359 -0.00037 0.00000 -0.00566 -0.00589 -1.00949 D19 1.00361 0.00034 0.00000 0.00559 0.00582 1.00943 D20 -0.00007 0.00008 0.00000 0.00021 0.00021 0.00014 D21 2.13792 -0.00032 0.00000 -0.00555 -0.00577 2.13215 D22 -2.13806 0.00038 0.00000 0.00571 0.00595 -2.13212 D23 -0.00007 0.00003 0.00000 0.00007 0.00007 0.00000 D24 -3.14138 0.00001 0.00000 0.00002 0.00002 -3.14136 D25 3.14145 0.00000 0.00000 -0.00002 -0.00002 3.14142 D26 0.00014 -0.00002 0.00000 -0.00007 -0.00007 0.00007 D27 2.11496 0.00575 0.00000 0.01711 0.01710 2.13206 D28 -2.11182 -0.00587 0.00000 -0.01755 -0.01755 -2.12937 D29 0.00003 -0.00018 0.00000 -0.00039 -0.00040 -0.00037 D30 -1.02656 0.00578 0.00000 0.01721 0.01720 -1.00937 D31 1.02984 -0.00584 0.00000 -0.01746 -0.01745 1.01239 D32 -3.14149 -0.00015 0.00000 -0.00030 -0.00030 3.14139 D33 0.00018 -0.00001 0.00000 -0.00004 -0.00004 0.00014 D34 -3.14158 -0.00001 0.00000 -0.00003 -0.00003 3.14158 D35 3.14149 0.00001 0.00000 0.00001 0.00001 3.14149 D36 -0.00027 0.00001 0.00000 0.00002 0.00002 -0.00025 D37 0.00015 0.00006 0.00000 0.00010 0.00012 0.00026 D38 -2.13784 -0.00482 0.00000 -0.00313 -0.00317 -2.14101 D39 2.13814 0.00494 0.00000 0.00339 0.00345 2.14159 D40 -3.13386 0.00053 0.00000 0.00102 0.00106 -3.13280 D41 -0.00014 -0.00026 0.00000 -0.00055 -0.00056 -0.00070 D42 0.00005 0.00032 0.00000 0.00070 0.00068 0.00073 D43 3.13364 -0.00029 0.00000 -0.00063 -0.00061 3.13303 D44 -2.12769 0.00270 0.00000 -0.00030 -0.00013 -2.12782 D45 1.00590 0.00209 0.00000 -0.00162 -0.00143 1.00447 D46 2.13050 -0.00236 0.00000 0.00095 0.00076 2.13125 D47 -1.01909 -0.00297 0.00000 -0.00037 -0.00054 -1.01964 Item Value Threshold Converged? Maximum Force 0.440133 0.000450 NO RMS Force 0.052252 0.000300 NO Maximum Displacement 0.146660 0.001800 NO RMS Displacement 0.046501 0.001200 NO Predicted change in Energy=-1.073941D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.529421 -1.807824 0.000329 2 6 0 -3.151402 -1.805580 0.000326 3 6 0 -2.424883 -0.586531 0.000327 4 6 0 -3.146217 0.643220 0.000685 5 6 0 -4.565360 0.609993 0.000771 6 6 0 -5.242532 -0.590315 0.000513 7 1 0 -5.087924 -2.751887 0.000255 8 1 0 -2.590631 -2.748696 0.000094 9 1 0 -5.112349 1.560770 0.000822 10 1 0 -6.339073 -0.614845 0.000589 11 8 0 -0.279865 0.644889 0.000055 12 8 0 -0.236645 3.182464 -0.009657 13 6 0 -0.957821 -0.595924 -0.000087 14 6 0 -2.426672 1.929395 0.000748 15 1 0 -2.759373 2.483958 -0.891192 16 1 0 -2.753502 2.486773 0.893108 17 1 0 -0.619794 -1.147951 0.873977 18 1 0 -0.620422 -1.147735 -0.874546 19 16 0 -0.957089 1.937460 0.000911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378021 0.000000 3 C 2.433236 1.419122 0.000000 4 C 2.814404 2.448805 1.425697 0.000000 5 C 2.418084 2.798977 2.452206 1.419532 0.000000 6 C 1.410977 2.418614 2.817652 2.432313 1.378151 7 H 1.096896 2.155369 3.432281 3.911135 3.402251 8 H 2.155028 1.097238 2.168508 3.437116 3.896196 9 H 3.418660 3.895848 3.439968 2.169695 1.096893 10 H 2.167496 3.402807 3.914293 3.431772 2.155524 11 O 4.906580 3.774986 2.473358 2.866353 4.285638 12 O 6.582628 5.777238 4.358189 3.861796 5.035423 13 C 3.771608 2.505008 1.467092 2.514867 3.803758 14 C 4.288165 3.804638 2.515927 1.473767 2.512928 15 H 4.727290 4.398707 3.214746 2.081684 2.751170 16 H 4.732284 4.402235 3.217180 2.085505 2.757064 17 H 4.060034 2.757676 2.082499 3.217723 4.406852 18 H 4.059729 2.757539 2.082410 3.217637 4.406623 19 S 5.175781 4.338820 2.919752 2.543096 3.844710 6 7 8 9 10 6 C 0.000000 7 H 2.167095 0.000000 8 H 3.419237 2.497294 0.000000 9 H 2.155021 4.312727 4.993051 0.000000 10 H 1.096816 2.476353 4.313251 2.497630 0.000000 11 O 5.114078 5.886894 4.105614 4.918511 6.188775 12 O 6.268402 7.664954 6.381223 5.138335 7.187439 13 C 4.284715 4.658962 2.701943 4.680966 5.381286 14 C 3.778625 5.384855 4.680963 2.710857 4.666909 15 H 4.051218 5.799215 5.310699 2.680385 4.817894 16 H 4.057150 5.804332 5.313581 2.686600 4.824204 17 H 4.737468 4.827026 2.685192 5.318141 5.810091 18 H 4.737124 4.826712 2.685107 5.317864 5.809716 19 S 4.975406 6.249302 4.962713 4.172300 5.956510 11 12 13 14 15 11 O 0.000000 12 O 2.537961 0.000000 13 C 1.413946 3.846609 0.000000 14 C 2.501747 2.523194 2.921432 0.000000 15 H 3.213169 2.762095 3.677680 1.101720 0.000000 16 H 3.210757 2.762886 3.677675 1.101723 1.784312 17 H 2.023256 4.436226 1.087650 3.673880 4.569943 18 H 2.023464 4.432374 1.087663 3.673882 4.214804 19 S 1.459237 1.438466 2.533385 1.469605 2.083923 16 17 18 19 16 H 0.000000 17 H 4.214771 0.000000 18 H 4.569932 1.748523 0.000000 19 S 2.079630 3.224248 3.224624 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 3.199678 0.332894 -0.001469 2 6 0 2.152495 1.228634 -0.001012 3 6 0 0.807258 0.776699 0.000007 4 6 0 0.553766 -0.626281 0.000908 5 6 0 1.652334 -1.525291 0.000501 6 6 0 2.947918 -1.055440 -0.000747 7 1 0 4.238328 0.685576 -0.002330 8 1 0 2.341159 2.309530 -0.001658 9 1 0 1.448222 -2.603027 0.000974 10 1 0 3.796013 -1.750954 -0.001052 11 8 0 -1.622476 1.239181 0.001233 12 8 0 -3.307890 -0.658334 -0.006849 13 6 0 -0.299917 1.739260 0.000075 14 6 0 -0.829895 -1.133697 0.002030 15 1 0 -0.939180 -1.771443 -0.889668 16 1 0 -0.944278 -1.769280 0.894636 17 1 0 -0.196338 2.378544 0.873900 18 1 0 -0.197169 2.377505 -0.874623 19 16 0 -1.950353 -0.182743 0.002687 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6105598 0.7020753 0.5571161 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 343.7443611387 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: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\exo pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000001 -0.000003 0.001907 Ang= 0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.874977846049E-01 A.U. after 18 cycles NFock= 17 Conv=0.64D-08 -V/T= 1.0025 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 -0.013855492 0.000647491 0.000011271 2 6 0.017773593 0.005016106 -0.000029035 3 6 -0.041566848 0.021321137 0.000033823 4 6 -0.013747094 -0.043490389 0.000198604 5 6 0.012542313 0.013955063 -0.000005882 6 6 -0.005810313 -0.012245986 0.000010255 7 1 0.002295962 0.002914811 -0.000001053 8 1 -0.002402454 0.002614665 0.000007273 9 1 0.001109662 -0.003722533 0.000013987 10 1 0.003660637 0.000583692 -0.000004973 11 8 0.018733850 -0.078318505 -0.000157830 12 8 -0.012128586 0.017645113 -0.000771208 13 6 0.014186305 -0.048698090 -0.000303329 14 6 -0.246342981 -0.000824719 -0.000966884 15 1 -0.018474415 0.016413997 -0.014034138 16 1 -0.018603776 0.016187748 0.014183173 17 1 0.009073435 -0.005293438 0.011599207 18 1 0.009031685 -0.005367617 -0.011591577 19 16 0.284524516 0.100661455 0.001808316 ------------------------------------------------------------------- Cartesian Forces: Max 0.284524516 RMS 0.054416722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.278747094 RMS 0.032259232 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= -1.13D-01 DEPred=-1.07D-01 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 5.0454D-01 9.0664D-01 Trust test= 1.05D+00 RLast= 3.02D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.08225824 RMS(Int)= 0.01618459 Iteration 2 RMS(Cart)= 0.02163211 RMS(Int)= 0.00106576 Iteration 3 RMS(Cart)= 0.00017400 RMS(Int)= 0.00105911 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00105911 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60408 0.00743 0.01973 0.00000 0.01991 2.62399 R2 2.66636 -0.00920 -0.01909 0.00000 -0.01865 2.64771 R3 2.07283 -0.00368 -0.01172 0.00000 -0.01172 2.06112 R4 2.68175 -0.00660 -0.01092 0.00000 -0.01116 2.67059 R5 2.07348 -0.00348 -0.01169 0.00000 -0.01169 2.06179 R6 2.69418 0.00679 0.02581 0.00000 0.02338 2.71756 R7 2.77240 0.04487 0.17030 0.00000 0.16861 2.94101 R8 2.68253 -0.00752 -0.00827 0.00000 -0.00844 2.67409 R9 2.78502 0.03091 0.19534 0.00000 0.19484 2.97986 R10 2.60433 0.00607 0.01818 0.00000 0.01844 2.62276 R11 2.07283 -0.00378 -0.01253 0.00000 -0.01253 2.06030 R12 2.07268 -0.00367 -0.01186 0.00000 -0.01186 2.06082 R13 2.67197 0.03554 0.15498 0.00000 0.15546 2.82743 R14 2.75756 0.10217 0.16256 0.00000 0.16444 2.92200 R15 2.71831 0.00920 0.03195 0.00000 0.03195 2.75026 R16 2.05536 0.01483 0.06671 0.00000 0.06671 2.12207 R17 2.05539 0.01484 0.06676 0.00000 0.06676 2.12214 R18 2.08195 0.02520 0.11988 0.00000 0.11988 2.20183 R19 2.08196 0.02520 0.11990 0.00000 0.11990 2.20185 R20 2.77715 0.27875 0.36564 0.00000 0.36723 3.14438 A1 2.09902 -0.00171 -0.00389 0.00000 -0.00392 2.09509 A2 2.10664 0.00035 0.00188 0.00000 0.00190 2.10854 A3 2.07753 0.00137 0.00201 0.00000 0.00202 2.07955 A4 2.10988 0.00623 0.01316 0.00000 0.01244 2.12232 A5 2.10560 -0.00387 -0.00842 0.00000 -0.00806 2.09755 A6 2.06771 -0.00236 -0.00475 0.00000 -0.00439 2.06332 A7 2.07365 -0.00653 -0.00992 0.00000 -0.00901 2.06465 A8 2.10185 -0.02938 -0.04445 0.00000 -0.04149 2.06035 A9 2.10768 0.03590 0.05437 0.00000 0.05050 2.15818 A10 2.07787 0.00123 -0.00548 0.00000 -0.00512 2.07275 A11 2.10104 0.01976 0.04612 0.00000 0.04348 2.14452 A12 2.10427 -0.02099 -0.04064 0.00000 -0.03835 2.06592 A13 2.10786 0.00355 0.01101 0.00000 0.01044 2.11830 A14 2.06945 -0.00085 -0.00256 0.00000 -0.00227 2.06718 A15 2.10587 -0.00270 -0.00846 0.00000 -0.00817 2.09770 A16 2.09809 -0.00277 -0.00488 0.00000 -0.00483 2.09326 A17 2.07828 0.00190 0.00258 0.00000 0.00255 2.08083 A18 2.10682 0.00086 0.00231 0.00000 0.00228 2.10910 A19 2.15892 0.02116 0.11774 0.00000 0.12048 2.27940 A20 2.06445 0.00105 -0.07722 0.00000 -0.07872 1.98574 A21 1.88999 0.00421 0.04249 0.00000 0.04235 1.93234 A22 1.88986 0.00409 0.04221 0.00000 0.04200 1.93186 A23 1.87161 -0.00432 0.00572 0.00000 0.00729 1.87890 A24 1.87188 -0.00417 0.00627 0.00000 0.00787 1.87975 A25 1.86732 -0.00121 -0.01650 0.00000 -0.01824 1.84908 A26 1.86692 0.00275 -0.01461 0.00000 -0.01436 1.85256 A27 1.87205 0.00243 -0.01611 0.00000 -0.01584 1.85620 A28 2.08635 -0.02420 -0.03525 0.00000 -0.03369 2.05266 A29 1.88757 -0.00972 -0.04613 0.00000 -0.04842 1.83914 A30 1.87476 0.01434 0.05370 0.00000 0.05290 1.92766 A31 1.86898 0.01444 0.05418 0.00000 0.05332 1.92230 A32 2.13437 0.05311 0.11543 0.00000 0.11357 2.24794 A33 2.04792 -0.05367 -0.10576 0.00000 -0.10204 1.94588 A34 2.10085 0.00055 -0.00970 0.00000 -0.01156 2.08930 D1 -0.00015 0.00002 0.00009 0.00000 0.00009 -0.00006 D2 -3.14150 0.00002 0.00009 0.00000 0.00009 -3.14140 D3 3.14151 0.00000 0.00001 0.00000 0.00001 3.14153 D4 0.00017 0.00000 0.00002 0.00000 0.00002 0.00018 D5 -0.00007 -0.00001 -0.00003 0.00000 -0.00003 -0.00010 D6 -3.14151 -0.00001 -0.00006 0.00000 -0.00006 -3.14158 D7 3.14146 0.00001 0.00004 0.00000 0.00004 3.14150 D8 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 D9 0.00028 -0.00001 -0.00003 0.00000 -0.00003 0.00025 D10 -3.14127 0.00005 0.00021 0.00000 0.00022 -3.14104 D11 -3.14155 -0.00001 -0.00003 0.00000 -0.00004 -3.14158 D12 0.00009 0.00004 0.00021 0.00000 0.00022 0.00030 D13 -0.00021 -0.00002 -0.00008 0.00000 -0.00008 -0.00029 D14 3.14155 0.00002 0.00011 0.00000 0.00012 -3.14151 D15 3.14134 -0.00007 -0.00032 0.00000 -0.00035 3.14099 D16 -0.00008 -0.00003 -0.00013 0.00000 -0.00015 -0.00023 D17 -3.14149 0.00004 0.00018 0.00000 0.00019 -3.14130 D18 -1.00949 -0.00148 -0.01179 0.00000 -0.01316 -1.02265 D19 1.00943 0.00145 0.01165 0.00000 0.01304 1.02247 D20 0.00014 0.00009 0.00043 0.00000 0.00046 0.00060 D21 2.13215 -0.00142 -0.01154 0.00000 -0.01289 2.11926 D22 -2.13212 0.00151 0.01189 0.00000 0.01331 -2.11881 D23 0.00000 0.00003 0.00014 0.00000 0.00014 0.00014 D24 -3.14136 0.00001 0.00004 0.00000 0.00005 -3.14131 D25 3.14142 -0.00001 -0.00004 0.00000 -0.00005 3.14138 D26 0.00007 -0.00002 -0.00014 0.00000 -0.00014 -0.00008 D27 2.13206 0.00427 0.03420 0.00000 0.03410 2.16616 D28 -2.12937 -0.00442 -0.03510 0.00000 -0.03505 -2.16442 D29 -0.00037 -0.00017 -0.00079 0.00000 -0.00082 -0.00119 D30 -1.00937 0.00430 0.03439 0.00000 0.03431 -0.97506 D31 1.01239 -0.00439 -0.03491 0.00000 -0.03485 0.97754 D32 3.14139 -0.00014 -0.00060 0.00000 -0.00062 3.14078 D33 0.00014 -0.00002 -0.00008 0.00000 -0.00009 0.00006 D34 3.14158 -0.00001 -0.00005 0.00000 -0.00005 3.14153 D35 3.14149 0.00000 0.00002 0.00000 0.00001 3.14151 D36 -0.00025 0.00001 0.00005 0.00000 0.00005 -0.00020 D37 0.00026 0.00010 0.00023 0.00000 0.00036 0.00062 D38 -2.14101 -0.00267 -0.00634 0.00000 -0.00652 -2.14753 D39 2.14159 0.00283 0.00690 0.00000 0.00719 2.14878 D40 -3.13280 0.00067 0.00212 0.00000 0.00236 -3.13044 D41 -0.00070 -0.00027 -0.00113 0.00000 -0.00119 -0.00189 D42 0.00073 0.00030 0.00137 0.00000 0.00129 0.00202 D43 3.13303 -0.00032 -0.00123 0.00000 -0.00111 3.13191 D44 -2.12782 0.00169 -0.00027 0.00000 0.00061 -2.12721 D45 1.00447 0.00107 -0.00286 0.00000 -0.00179 1.00268 D46 2.13125 -0.00134 0.00151 0.00000 0.00041 2.13167 D47 -1.01964 -0.00196 -0.00109 0.00000 -0.00199 -1.02162 Item Value Threshold Converged? Maximum Force 0.278747 0.000450 NO RMS Force 0.032259 0.000300 NO Maximum Displacement 0.293842 0.001800 NO RMS Displacement 0.092002 0.001200 NO Predicted change in Energy=-5.329194D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.572052 -1.829493 0.000503 2 6 0 -3.183510 -1.823183 0.000487 3 6 0 -2.448481 -0.616157 0.000463 4 6 0 -3.175430 0.624646 0.000777 5 6 0 -4.589943 0.585012 0.000734 6 6 0 -5.278956 -0.619789 0.000566 7 1 0 -5.126443 -2.768785 0.000461 8 1 0 -2.630730 -2.763835 0.000259 9 1 0 -5.135826 1.528773 0.000704 10 1 0 -6.369304 -0.640299 0.000593 11 8 0 -0.213966 0.626892 0.000125 12 8 0 -0.099057 3.331656 -0.010359 13 6 0 -0.894732 -0.705476 -0.000306 14 6 0 -2.465350 2.032594 0.000672 15 1 0 -2.880164 2.604578 -0.925804 16 1 0 -2.875747 2.607053 0.927599 17 1 0 -0.529159 -1.274964 0.895829 18 1 0 -0.530528 -1.274723 -0.897201 19 16 0 -0.801595 2.057135 0.001927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388557 0.000000 3 C 2.445759 1.413216 0.000000 4 C 2.823712 2.447842 1.438071 0.000000 5 C 2.414571 2.788810 2.455335 1.415069 0.000000 6 C 1.401106 2.416414 2.830478 2.444063 1.387906 7 H 1.090696 2.160822 3.435882 3.914310 3.396437 8 H 2.154467 1.091050 2.155396 3.431981 3.879857 9 H 3.405259 3.879066 3.438394 2.158843 1.090263 10 H 2.155063 3.398309 3.920898 3.435246 2.160442 11 O 5.002674 3.849813 2.556996 2.961465 4.376177 12 O 6.829734 6.007190 4.594033 4.097816 5.264241 13 C 3.845270 2.547111 1.556314 2.640229 3.914070 14 C 4.399308 3.922087 2.648805 1.576874 2.570873 15 H 4.835443 4.533773 3.378973 2.205870 2.803651 16 H 4.839411 4.536657 3.381009 2.208789 2.808238 17 H 4.177811 2.854429 2.217996 3.378223 4.555291 18 H 4.177027 2.853938 2.217668 3.377791 4.554531 19 S 5.415000 4.553064 3.139861 2.772566 4.064324 6 7 8 9 10 6 C 0.000000 7 H 2.154401 0.000000 8 H 3.407350 2.495718 0.000000 9 H 2.153324 4.297568 4.970109 0.000000 10 H 1.090540 2.464783 4.299574 2.495263 0.000000 11 O 5.216162 5.971855 4.163866 5.003808 6.284422 12 O 6.515013 7.905068 6.600340 5.349725 7.422435 13 C 4.385062 4.707932 2.692681 4.793616 5.474960 14 C 3.866719 5.489504 4.799279 2.717587 4.731301 15 H 4.124185 5.897182 5.453408 2.665292 4.854022 16 H 4.128839 5.901259 5.455862 2.670165 4.858969 17 H 4.877636 4.916117 2.726790 5.466587 5.942352 18 H 4.876730 4.915328 2.726488 5.465766 5.941366 19 S 5.216579 6.480264 5.156306 4.366318 6.186723 11 12 13 14 15 11 O 0.000000 12 O 2.707224 0.000000 13 C 1.496211 4.114807 0.000000 14 C 2.654190 2.699449 3.156560 0.000000 15 H 3.446331 3.016826 3.969250 1.165159 0.000000 16 H 3.444753 3.019076 3.969670 1.165170 1.853410 17 H 2.125721 4.714564 1.122951 3.935744 4.888397 18 H 2.126393 4.710773 1.122990 3.935487 4.535480 19 S 1.546255 1.455374 2.764182 1.663937 2.341117 16 17 18 19 16 H 0.000000 17 H 4.536248 0.000000 18 H 4.888572 1.793031 0.000000 19 S 2.336961 3.460660 3.461674 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 3.287439 0.302145 -0.001360 2 6 0 2.233659 1.206377 -0.000941 3 6 0 0.887850 0.775125 -0.000006 4 6 0 0.625093 -0.638737 0.000831 5 6 0 1.720322 -1.534780 0.000325 6 6 0 3.029888 -1.075086 -0.000785 7 1 0 4.321426 0.649261 -0.002142 8 1 0 2.431584 2.279324 -0.001566 9 1 0 1.515147 -2.605563 0.000696 10 1 0 3.867548 -1.773372 -0.001110 11 8 0 -1.615057 1.298271 0.001102 12 8 0 -3.472586 -0.671137 -0.007712 13 6 0 -0.228214 1.859798 -0.000347 14 6 0 -0.833388 -1.238206 0.001798 15 1 0 -0.894845 -1.942381 -0.924461 16 1 0 -0.898636 -1.940891 0.928944 17 1 0 -0.131187 2.529842 0.895558 18 1 0 -0.131440 2.528309 -0.897473 19 16 0 -2.107147 -0.167589 0.003585 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4381071 0.6466836 0.5146050 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 335.7203411226 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: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\exo pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000001 -0.000003 0.003963 Ang= 0.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.410013457974E-02 A.U. after 19 cycles NFock= 18 Conv=0.46D-08 -V/T= 1.0001 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 -0.004984210 0.000773050 0.000007176 2 6 0.015218934 0.008231318 -0.000021481 3 6 0.012402498 0.024917452 0.000001067 4 6 0.030358898 0.007994006 0.000089032 5 6 0.016561800 0.010786824 0.000003661 6 6 -0.000939939 -0.005204330 0.000011763 7 1 0.001675073 -0.000014022 -0.000000303 8 1 -0.001201625 -0.000343534 0.000006973 9 1 -0.000619548 -0.000899907 0.000009742 10 1 0.000689971 0.001435257 -0.000004565 11 8 -0.029263901 -0.069967189 -0.000083230 12 8 -0.029415422 -0.010490551 -0.000577631 13 6 -0.013493879 0.007899644 -0.000312398 14 6 -0.118722380 -0.020789971 -0.000723686 15 1 0.006190048 -0.010267766 0.020420495 16 1 0.005971663 -0.010504171 -0.020377284 17 1 -0.003336713 0.011932955 -0.006592924 18 1 -0.003343377 0.011874037 0.006625927 19 16 0.116252110 0.042636899 0.001517666 ------------------------------------------------------------------- Cartesian Forces: Max 0.118722380 RMS 0.026774361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074090021 RMS 0.013484624 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 0.01826 0.02013 0.02022 Eigenvalues --- 0.02128 0.02159 0.02200 0.02289 0.02414 Eigenvalues --- 0.04289 0.05549 0.05790 0.06652 0.07994 Eigenvalues --- 0.08511 0.12101 0.12268 0.12584 0.12919 Eigenvalues --- 0.15996 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22531 0.22713 0.23595 0.24285 0.24643 Eigenvalues --- 0.25063 0.33642 0.33656 0.33677 0.33686 Eigenvalues --- 0.37228 0.37230 0.37230 0.37253 0.38805 Eigenvalues --- 0.39831 0.40642 0.42010 0.42346 0.44676 Eigenvalues --- 0.48478 0.49744 0.51928 0.65154 1.05808 Eigenvalues --- 1.14379 RFO step: Lambda=-3.69847203D-02 EMin= 1.80500488D-02 Quartic linear search produced a step of 0.09308. Iteration 1 RMS(Cart)= 0.04184818 RMS(Int)= 0.00144062 Iteration 2 RMS(Cart)= 0.00155145 RMS(Int)= 0.00025958 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00025958 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62399 0.00147 0.00185 0.00621 0.00805 2.63205 R2 2.64771 -0.00331 -0.00174 -0.00509 -0.00682 2.64089 R3 2.06112 -0.00084 -0.00109 -0.00344 -0.00453 2.05659 R4 2.67059 -0.01157 -0.00104 -0.02997 -0.03102 2.63957 R5 2.06179 -0.00031 -0.00109 -0.00195 -0.00304 2.05875 R6 2.71756 -0.02680 0.00218 -0.07123 -0.06929 2.64827 R7 2.94101 -0.03625 0.01569 -0.07643 -0.06095 2.88006 R8 2.67409 -0.01408 -0.00079 -0.03479 -0.03557 2.63852 R9 2.97986 -0.05127 0.01814 -0.09655 -0.07847 2.90139 R10 2.62276 0.00193 0.00172 0.00757 0.00929 2.63205 R11 2.06030 -0.00047 -0.00117 -0.00246 -0.00363 2.05667 R12 2.06082 -0.00072 -0.00110 -0.00310 -0.00421 2.05662 R13 2.82743 -0.04165 0.01447 -0.06602 -0.05151 2.77592 R14 2.92200 0.02442 0.01531 0.04161 0.05714 2.97913 R15 2.75026 -0.02338 0.00297 -0.01929 -0.01632 2.73394 R16 2.12207 -0.01240 0.00621 -0.02560 -0.01939 2.10268 R17 2.12214 -0.01240 0.00621 -0.02559 -0.01937 2.10277 R18 2.20183 -0.02348 0.01116 -0.04888 -0.03772 2.16411 R19 2.20185 -0.02349 0.01116 -0.04891 -0.03775 2.16410 R20 3.14438 0.07409 0.03418 0.09498 0.12936 3.27375 A1 2.09509 -0.00391 -0.00037 -0.00977 -0.01021 2.08489 A2 2.10854 0.00046 0.00018 -0.00314 -0.00293 2.10561 A3 2.07955 0.00345 0.00019 0.01291 0.01313 2.09269 A4 2.12232 -0.00027 0.00116 -0.00533 -0.00426 2.11806 A5 2.09755 -0.00111 -0.00075 -0.00420 -0.00490 2.09264 A6 2.06332 0.00138 -0.00041 0.00953 0.00916 2.07248 A7 2.06465 0.00317 -0.00084 0.01366 0.01301 2.07765 A8 2.06035 -0.01564 -0.00386 -0.03640 -0.03996 2.02040 A9 2.15818 0.01247 0.00470 0.02274 0.02695 2.18514 A10 2.07275 0.00554 -0.00048 0.01428 0.01391 2.08666 A11 2.14452 0.00913 0.00405 0.02853 0.03226 2.17678 A12 2.06592 -0.01468 -0.00357 -0.04281 -0.04617 2.01975 A13 2.11830 -0.00096 0.00097 -0.00573 -0.00482 2.11348 A14 2.06718 0.00150 -0.00021 0.00857 0.00839 2.07557 A15 2.09770 -0.00054 -0.00076 -0.00284 -0.00357 2.09413 A16 2.09326 -0.00356 -0.00045 -0.00711 -0.00763 2.08563 A17 2.08083 0.00325 0.00024 0.01143 0.01170 2.09253 A18 2.10910 0.00032 0.00021 -0.00432 -0.00407 2.10503 A19 2.27940 0.00396 0.01121 0.03983 0.05138 2.33077 A20 1.98574 0.00591 -0.00733 -0.01720 -0.02481 1.96093 A21 1.93234 0.00004 0.00394 0.01574 0.01921 1.95156 A22 1.93186 -0.00009 0.00391 0.01561 0.01880 1.95066 A23 1.87890 -0.00534 0.00068 -0.02495 -0.02407 1.85483 A24 1.87975 -0.00521 0.00073 -0.02398 -0.02305 1.85670 A25 1.84908 0.00439 -0.00170 0.03681 0.03420 1.88328 A26 1.85256 0.00158 -0.00134 -0.00339 -0.00459 1.84798 A27 1.85620 0.00143 -0.00147 -0.00433 -0.00594 1.85026 A28 2.05266 -0.00670 -0.00314 -0.00672 -0.00962 2.04304 A29 1.83914 -0.00278 -0.00451 -0.02259 -0.02741 1.81173 A30 1.92766 0.00331 0.00492 0.01682 0.02160 1.94926 A31 1.92230 0.00330 0.00496 0.01674 0.02163 1.94393 A32 2.24794 0.04084 0.01057 0.14349 0.15377 2.40171 A33 1.94588 -0.02477 -0.00950 -0.06718 -0.07618 1.86970 A34 2.08930 -0.01608 -0.00108 -0.07642 -0.07774 2.01155 D1 -0.00006 0.00002 0.00001 0.00024 0.00024 0.00018 D2 -3.14140 0.00002 0.00001 0.00023 0.00023 -3.14117 D3 3.14153 0.00000 0.00000 0.00005 0.00005 3.14158 D4 0.00018 0.00001 0.00000 0.00004 0.00004 0.00022 D5 -0.00010 -0.00001 0.00000 -0.00008 -0.00008 -0.00018 D6 -3.14158 -0.00001 -0.00001 -0.00019 -0.00019 3.14142 D7 3.14150 0.00001 0.00000 0.00011 0.00011 -3.14158 D8 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D9 0.00025 0.00000 0.00000 -0.00007 -0.00008 0.00017 D10 -3.14104 0.00005 0.00002 0.00059 0.00061 -3.14043 D11 -3.14158 -0.00001 0.00000 -0.00006 -0.00007 3.14153 D12 0.00030 0.00004 0.00002 0.00060 0.00062 0.00093 D13 -0.00029 -0.00002 -0.00001 -0.00025 -0.00024 -0.00053 D14 -3.14151 0.00002 0.00001 0.00036 0.00036 -3.14115 D15 3.14099 -0.00007 -0.00003 -0.00096 -0.00101 3.13998 D16 -0.00023 -0.00004 -0.00001 -0.00035 -0.00041 -0.00064 D17 -3.14130 0.00003 0.00002 0.00054 0.00050 -3.14081 D18 -1.02265 -0.00270 -0.00122 -0.03247 -0.03416 -1.05680 D19 1.02247 0.00269 0.00121 0.03239 0.03413 1.05660 D20 0.00060 0.00008 0.00004 0.00125 0.00124 0.00184 D21 2.11926 -0.00265 -0.00120 -0.03177 -0.03342 2.08584 D22 -2.11881 0.00274 0.00124 0.03310 0.03487 -2.08394 D23 0.00014 0.00002 0.00001 0.00041 0.00040 0.00054 D24 -3.14131 0.00001 0.00000 0.00017 0.00015 -3.14116 D25 3.14138 0.00000 0.00000 -0.00016 -0.00013 3.14125 D26 -0.00008 -0.00002 -0.00001 -0.00040 -0.00038 -0.00045 D27 2.16616 0.00084 0.00317 0.01270 0.01595 2.18211 D28 -2.16442 -0.00100 -0.00326 -0.01608 -0.01922 -2.18364 D29 -0.00119 -0.00015 -0.00008 -0.00213 -0.00218 -0.00336 D30 -0.97506 0.00086 0.00319 0.01330 0.01651 -0.95855 D31 0.97754 -0.00097 -0.00324 -0.01548 -0.01865 0.95889 D32 3.14078 -0.00012 -0.00006 -0.00153 -0.00161 3.13917 D33 0.00006 -0.00001 -0.00001 -0.00024 -0.00024 -0.00018 D34 3.14153 -0.00001 0.00000 -0.00013 -0.00013 3.14140 D35 3.14151 0.00000 0.00000 0.00000 0.00001 3.14152 D36 -0.00020 0.00001 0.00000 0.00011 0.00012 -0.00009 D37 0.00062 0.00013 0.00003 0.00063 0.00099 0.00161 D38 -2.14753 0.00006 -0.00061 0.01023 0.00953 -2.13800 D39 2.14878 0.00013 0.00067 -0.00846 -0.00741 2.14137 D40 -3.13044 0.00089 0.00022 0.00781 0.00917 -3.12127 D41 -0.00189 -0.00027 -0.00011 -0.00278 -0.00307 -0.00496 D42 0.00202 0.00026 0.00012 0.00327 0.00328 0.00530 D43 3.13191 -0.00030 -0.00010 -0.00438 -0.00387 3.12805 D44 -2.12721 0.00042 0.00006 -0.00125 -0.00135 -2.12857 D45 1.00268 -0.00013 -0.00017 -0.00890 -0.00850 0.99418 D46 2.13167 -0.00009 0.00004 0.00643 0.00609 2.13775 D47 -1.02162 -0.00064 -0.00018 -0.00122 -0.00106 -1.02268 Item Value Threshold Converged? Maximum Force 0.074090 0.000450 NO RMS Force 0.013485 0.000300 NO Maximum Displacement 0.156141 0.001800 NO RMS Displacement 0.041724 0.001200 NO Predicted change in Energy=-2.020141D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.554700 -1.808986 0.000610 2 6 0 -3.161918 -1.799014 0.000695 3 6 0 -2.443641 -0.601043 0.000914 4 6 0 -3.144625 0.612445 0.001263 5 6 0 -4.540824 0.601322 0.000741 6 6 0 -5.250602 -0.597079 0.000524 7 1 0 -5.102672 -2.749266 0.000428 8 1 0 -2.612103 -2.739541 0.000368 9 1 0 -5.074729 1.549707 0.000606 10 1 0 -6.338916 -0.596551 0.000297 11 8 0 -0.246645 0.563721 0.000794 12 8 0 -0.181684 3.382033 -0.012785 13 6 0 -0.925820 -0.738796 -0.000605 14 6 0 -2.489290 2.000909 0.000974 15 1 0 -2.927665 2.554158 -0.900813 16 1 0 -2.926616 2.556817 0.901631 17 1 0 -0.559074 -1.282642 0.898175 18 1 0 -0.561697 -1.281613 -0.901133 19 16 0 -0.757750 2.055053 0.005345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392818 0.000000 3 C 2.432221 1.396802 0.000000 4 C 2.802078 2.411521 1.401403 0.000000 5 C 2.410348 2.768212 2.417407 1.396244 0.000000 6 C 1.397497 2.409824 2.806964 2.428598 1.392821 7 H 1.088302 2.160904 3.418378 3.890379 3.397369 8 H 2.153977 1.089443 2.145123 3.394022 3.857632 9 H 3.398713 3.856524 3.398286 2.145638 1.088342 10 H 2.157180 3.396946 3.895278 3.415431 2.160564 11 O 4.918239 3.752510 2.486657 2.898389 4.294343 12 O 6.787498 5.977058 4.580560 4.055840 5.170555 13 C 3.783396 2.474712 1.524060 2.597874 3.855408 14 C 4.333731 3.858996 2.602353 1.535349 2.483472 15 H 4.743082 4.451707 3.317029 2.151990 2.688614 16 H 4.745812 4.454247 3.319132 2.153782 2.690954 17 H 4.128884 2.801232 2.195734 3.328795 4.495446 18 H 4.127389 2.800383 2.195126 3.327655 4.493581 19 S 5.417347 4.542453 3.145965 2.788961 4.052777 6 7 8 9 10 6 C 0.000000 7 H 2.157265 0.000000 8 H 3.398796 2.490588 0.000000 9 H 2.153978 4.299064 4.945925 0.000000 10 H 1.088314 2.482435 4.299016 2.490902 0.000000 11 O 5.136832 5.878510 4.062872 4.927734 6.201774 12 O 6.444179 7.861878 6.586408 5.224891 7.330813 13 C 4.327104 4.635525 2.616588 4.738217 5.414965 14 C 3.791357 5.421617 4.742041 2.624515 4.643966 15 H 4.017305 5.802516 5.379121 2.536013 4.730285 16 H 4.019946 5.805335 5.381691 2.537816 4.732856 17 H 4.825578 4.858108 2.672740 5.405457 5.889268 18 H 4.823629 4.856673 2.672531 5.403421 5.887117 19 S 5.217236 6.477643 5.140698 4.346459 6.179033 11 12 13 14 15 11 O 0.000000 12 O 2.819093 0.000000 13 C 1.468955 4.187495 0.000000 14 C 2.663638 2.689375 3.154430 0.000000 15 H 3.458699 3.002396 3.957436 1.145196 0.000000 16 H 3.459217 3.008619 3.959581 1.145194 1.802446 17 H 2.076526 4.767752 1.112688 3.913108 4.854648 18 H 2.077976 4.762684 1.112738 3.912079 4.506766 19 S 1.576490 1.446740 2.798906 1.732392 2.403904 16 17 18 19 16 H 0.000000 17 H 4.510734 0.000000 18 H 4.855548 1.799310 0.000000 19 S 2.399807 3.460756 3.463160 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 3.266162 0.266628 -0.001384 2 6 0 2.214787 1.180167 -0.001119 3 6 0 0.883785 0.756503 -0.000057 4 6 0 0.607167 -0.617327 0.000968 5 6 0 1.661866 -1.532262 0.000266 6 6 0 2.986776 -1.102656 -0.000795 7 1 0 4.299005 0.609607 -0.002227 8 1 0 2.424300 2.249274 -0.001970 9 1 0 1.435222 -2.596744 0.000661 10 1 0 3.802814 -1.822733 -0.001156 11 8 0 -1.534502 1.335597 0.000830 12 8 0 -3.446931 -0.735577 -0.010966 13 6 0 -0.163700 1.863541 -0.001473 14 6 0 -0.802589 -1.225511 0.001635 15 1 0 -0.840058 -1.930763 -0.899858 16 1 0 -0.841685 -1.931362 0.902587 17 1 0 -0.078717 2.514373 0.897009 18 1 0 -0.078348 2.511165 -0.902298 19 16 0 -2.137287 -0.121092 0.006256 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4267406 0.6580555 0.5211710 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.2752585992 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: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\exo pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000077 0.000005 0.004376 Ang= 0.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.236448153347E-01 A.U. after 18 cycles NFock= 17 Conv=0.50D-08 -V/T= 0.9993 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 -0.002284195 -0.001294691 -0.000001148 2 6 -0.000903803 -0.008085453 0.000004883 3 6 0.020686292 0.003097520 -0.000040068 4 6 0.023581283 0.024046191 0.000013125 5 6 -0.008657436 0.002552822 0.000045710 6 6 -0.001885904 -0.001339638 0.000008002 7 1 0.000663482 -0.000405153 0.000002381 8 1 -0.001000786 -0.001882329 0.000007195 9 1 -0.002373465 0.000021905 0.000001490 10 1 -0.000170990 0.000781663 -0.000004254 11 8 -0.019793493 -0.035772045 -0.000038035 12 8 -0.023871366 -0.009806566 -0.000779824 13 6 -0.002745051 0.015843845 -0.000450805 14 6 -0.070649092 -0.010655867 -0.000746171 15 1 0.008589620 -0.004605237 0.012599112 16 1 0.008514291 -0.004764701 -0.012556932 17 1 -0.001668126 0.005491848 -0.002824909 18 1 -0.001670058 0.005440837 0.002873397 19 16 0.075638797 0.021335050 0.001886851 ------------------------------------------------------------------- Cartesian Forces: Max 0.075638797 RMS 0.016865565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040538412 RMS 0.007635216 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= -2.77D-02 DEPred=-2.02D-02 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 3.16D-01 DXNew= 8.4853D-01 9.4939D-01 Trust test= 1.37D+00 RLast= 3.16D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01805 0.01816 0.01825 0.02010 0.02021 Eigenvalues --- 0.02126 0.02156 0.02202 0.02287 0.02420 Eigenvalues --- 0.04184 0.05566 0.05769 0.06738 0.07761 Eigenvalues --- 0.08506 0.11733 0.12308 0.12492 0.12808 Eigenvalues --- 0.13901 0.16000 0.16000 0.16010 0.16294 Eigenvalues --- 0.22000 0.22541 0.23540 0.24298 0.24607 Eigenvalues --- 0.25130 0.33649 0.33666 0.33682 0.33688 Eigenvalues --- 0.37075 0.37230 0.37230 0.37515 0.39742 Eigenvalues --- 0.40146 0.40393 0.40683 0.42383 0.47804 Eigenvalues --- 0.48441 0.48661 0.54302 0.57668 1.04649 Eigenvalues --- 1.13668 RFO step: Lambda=-1.50173446D-02 EMin= 1.80539088D-02 Quartic linear search produced a step of 0.82045. Iteration 1 RMS(Cart)= 0.03937400 RMS(Int)= 0.00581205 Iteration 2 RMS(Cart)= 0.00738906 RMS(Int)= 0.00123585 Iteration 3 RMS(Cart)= 0.00012489 RMS(Int)= 0.00123080 Iteration 4 RMS(Cart)= 0.00000069 RMS(Int)= 0.00123080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63205 0.00259 0.00661 0.00791 0.01454 2.64659 R2 2.64089 0.00220 -0.00560 0.00878 0.00324 2.64413 R3 2.05659 0.00002 -0.00371 0.00038 -0.00333 2.05326 R4 2.63957 0.01062 -0.02545 0.05571 0.03023 2.66981 R5 2.05875 0.00112 -0.00249 0.00531 0.00282 2.06157 R6 2.64827 0.00379 -0.05685 0.04660 -0.01080 2.63747 R7 2.88006 -0.01490 -0.05001 -0.01422 -0.06457 2.81548 R8 2.63852 0.01212 -0.02919 0.06546 0.03624 2.67476 R9 2.90139 -0.02414 -0.06438 -0.02756 -0.09217 2.80922 R10 2.63205 0.00274 0.00762 0.00861 0.01625 2.64831 R11 2.05667 0.00118 -0.00298 0.00578 0.00280 2.05947 R12 2.05662 0.00017 -0.00345 0.00100 -0.00245 2.05416 R13 2.77592 -0.02499 -0.04226 -0.04113 -0.08320 2.69273 R14 2.97913 0.00780 0.04688 0.01596 0.06330 3.04243 R15 2.73394 -0.01849 -0.01339 -0.01926 -0.03264 2.70130 R16 2.10268 -0.00552 -0.01591 -0.00577 -0.02168 2.08099 R17 2.10277 -0.00553 -0.01590 -0.00582 -0.02172 2.08105 R18 2.16411 -0.01543 -0.03095 -0.03447 -0.06542 2.09869 R19 2.16410 -0.01544 -0.03097 -0.03448 -0.06545 2.09865 R20 3.27375 0.04054 0.10614 0.05927 0.16568 3.43943 A1 2.08489 0.00106 -0.00838 0.00828 -0.00016 2.08473 A2 2.10561 -0.00133 -0.00240 -0.00772 -0.01009 2.09553 A3 2.09269 0.00027 0.01078 -0.00056 0.01025 2.10293 A4 2.11806 -0.00018 -0.00349 -0.00185 -0.00549 2.11257 A5 2.09264 -0.00178 -0.00402 -0.01448 -0.01843 2.07421 A6 2.07248 0.00196 0.00752 0.01633 0.02392 2.09640 A7 2.07765 -0.00033 0.01067 -0.00094 0.00999 2.08764 A8 2.02040 -0.00116 -0.03278 0.01931 -0.01286 2.00754 A9 2.18514 0.00149 0.02211 -0.01837 0.00287 2.18800 A10 2.08666 -0.00168 0.01141 -0.01868 -0.00708 2.07958 A11 2.17678 0.00132 0.02647 -0.00310 0.02264 2.19941 A12 2.01975 0.00037 -0.03788 0.02178 -0.01556 2.00419 A13 2.11348 -0.00018 -0.00396 0.00230 -0.00181 2.11167 A14 2.07557 0.00221 0.00688 0.01758 0.02455 2.10012 A15 2.09413 -0.00202 -0.00293 -0.01989 -0.02273 2.07140 A16 2.08563 0.00132 -0.00626 0.01088 0.00455 2.09018 A17 2.09253 0.00014 0.00960 -0.00173 0.00791 2.10044 A18 2.10503 -0.00147 -0.00334 -0.00916 -0.01246 2.09256 A19 2.33077 0.00254 0.04215 0.01107 0.05400 2.38477 A20 1.96093 0.00743 -0.02035 0.02477 0.00409 1.96502 A21 1.95156 -0.00118 0.01576 -0.00367 0.01203 1.96358 A22 1.95066 -0.00136 0.01542 -0.00373 0.01037 1.96103 A23 1.85483 -0.00395 -0.01975 -0.01335 -0.03275 1.82207 A24 1.85670 -0.00382 -0.01891 -0.01185 -0.03081 1.82589 A25 1.88328 0.00252 0.02806 0.00658 0.03330 1.91658 A26 1.84798 0.00384 -0.00376 0.03852 0.03607 1.88405 A27 1.85026 0.00376 -0.00488 0.03891 0.03273 1.88299 A28 2.04304 -0.00206 -0.00789 0.01159 0.00381 2.04685 A29 1.81173 -0.00051 -0.02249 0.00619 -0.01769 1.79404 A30 1.94926 -0.00218 0.01772 -0.04421 -0.02742 1.92184 A31 1.94393 -0.00224 0.01775 -0.04523 -0.02720 1.91673 A32 2.40171 0.02993 0.12616 0.13019 0.25520 2.65691 A33 1.86970 -0.01072 -0.06250 -0.02598 -0.08747 1.78223 A34 2.01155 -0.01924 -0.06379 -0.10458 -0.16853 1.84302 D1 0.00018 0.00001 0.00020 0.00015 0.00026 0.00044 D2 -3.14117 0.00001 0.00019 0.00020 0.00025 -3.14093 D3 3.14158 0.00000 0.00004 0.00004 0.00009 -3.14152 D4 0.00022 0.00000 0.00003 0.00008 0.00007 0.00030 D5 -0.00018 0.00000 -0.00007 -0.00014 -0.00015 -0.00033 D6 3.14142 -0.00001 -0.00015 -0.00019 -0.00024 3.14118 D7 -3.14158 0.00000 0.00009 -0.00002 0.00003 -3.14155 D8 0.00002 0.00000 0.00000 -0.00008 -0.00007 -0.00004 D9 0.00017 0.00000 -0.00007 0.00010 -0.00003 0.00015 D10 -3.14043 0.00004 0.00050 0.00073 0.00101 -3.13942 D11 3.14153 -0.00001 -0.00006 0.00005 -0.00002 3.14152 D12 0.00093 0.00004 0.00051 0.00068 0.00102 0.00194 D13 -0.00053 -0.00001 -0.00020 -0.00034 -0.00031 -0.00084 D14 -3.14115 0.00000 0.00029 0.00009 0.00004 -3.14111 D15 3.13998 -0.00006 -0.00083 -0.00102 -0.00147 3.13851 D16 -0.00064 -0.00005 -0.00034 -0.00059 -0.00112 -0.00176 D17 -3.14081 0.00003 0.00041 0.00145 0.00133 -3.13947 D18 -1.05680 -0.00072 -0.02803 -0.00112 -0.02954 -1.08634 D19 1.05660 0.00074 0.02800 0.00213 0.03085 1.08745 D20 0.00184 0.00008 0.00102 0.00212 0.00244 0.00427 D21 2.08584 -0.00067 -0.02742 -0.00045 -0.02844 2.05741 D22 -2.08394 0.00079 0.02861 0.00280 0.03195 -2.05199 D23 0.00054 0.00001 0.00033 0.00036 0.00042 0.00096 D24 -3.14116 0.00000 0.00013 0.00029 0.00019 -3.14096 D25 3.14125 0.00001 -0.00011 -0.00004 0.00013 3.14138 D26 -0.00045 0.00000 -0.00031 -0.00011 -0.00010 -0.00055 D27 2.18211 -0.00132 0.01308 -0.02226 -0.00820 2.17391 D28 -2.18364 0.00120 -0.01577 0.01617 0.00175 -2.18189 D29 -0.00336 -0.00014 -0.00178 -0.00360 -0.00453 -0.00789 D30 -0.95855 -0.00131 0.01355 -0.02183 -0.00786 -0.96641 D31 0.95889 0.00120 -0.01530 0.01661 0.00209 0.96098 D32 3.13917 -0.00014 -0.00132 -0.00317 -0.00420 3.13497 D33 -0.00018 -0.00001 -0.00019 -0.00013 -0.00019 -0.00038 D34 3.14140 0.00000 -0.00011 -0.00007 -0.00010 3.14130 D35 3.14152 0.00000 0.00001 -0.00006 0.00003 3.14155 D36 -0.00009 0.00000 0.00010 0.00000 0.00012 0.00004 D37 0.00161 0.00020 0.00081 0.00120 0.00355 0.00516 D38 -2.13800 -0.00020 0.00782 -0.00033 0.00810 -2.12990 D39 2.14137 0.00048 -0.00608 0.00372 -0.00178 2.13959 D40 -3.12127 0.00143 0.00752 0.01848 0.03283 -3.08844 D41 -0.00496 -0.00033 -0.00252 -0.00467 -0.00768 -0.01264 D42 0.00530 0.00027 0.00269 0.00536 0.00708 0.01238 D43 3.12805 -0.00025 -0.00317 -0.00828 -0.00589 3.12216 D44 -2.12857 -0.00152 -0.00111 -0.01898 -0.02187 -2.15044 D45 0.99418 -0.00204 -0.00698 -0.03262 -0.03483 0.95935 D46 2.13775 0.00189 0.00499 0.02931 0.03158 2.16934 D47 -1.02268 0.00137 -0.00087 0.01567 0.01862 -1.00406 Item Value Threshold Converged? Maximum Force 0.040538 0.000450 NO RMS Force 0.007635 0.000300 NO Maximum Displacement 0.316670 0.001800 NO RMS Displacement 0.044648 0.001200 NO Predicted change in Energy=-1.616221D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.555164 -1.805102 0.001088 2 6 0 -3.154649 -1.805706 0.001248 3 6 0 -2.425602 -0.595542 0.001391 4 6 0 -3.109066 0.621350 0.001550 5 6 0 -4.524480 0.617167 0.000531 6 6 0 -5.242493 -0.586345 0.000528 7 1 0 -5.099905 -2.745222 0.001051 8 1 0 -2.628769 -2.761525 0.001051 9 1 0 -5.077564 1.556220 0.000045 10 1 0 -6.329369 -0.568794 0.000011 11 8 0 -0.261229 0.498315 0.001683 12 8 0 -0.349258 3.447898 -0.016227 13 6 0 -0.943994 -0.752383 -0.001375 14 6 0 -2.488764 1.972327 0.001130 15 1 0 -2.890953 2.533299 -0.868892 16 1 0 -2.897136 2.535447 0.866850 17 1 0 -0.573140 -1.268982 0.897661 18 1 0 -0.578807 -1.266124 -0.904399 19 16 0 -0.670631 2.055336 0.013103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400515 0.000000 3 C 2.449096 1.412801 0.000000 4 C 2.824689 2.427484 1.395689 0.000000 5 C 2.422464 2.783299 2.424036 1.415420 0.000000 6 C 1.399211 2.417837 2.816907 2.451539 1.401423 7 H 1.086539 2.160257 3.431183 3.911169 3.411271 8 H 2.150753 1.090934 2.175491 3.416801 3.874181 9 H 3.401674 3.873003 3.415110 2.179212 1.089826 10 H 2.162466 3.407169 3.903859 3.433190 2.159660 11 O 4.872741 3.698701 2.425083 2.850493 4.264907 12 O 6.729335 5.955744 4.545428 3.950472 5.044382 13 C 3.761485 2.448773 1.489889 2.564116 3.833477 14 C 4.305691 3.836266 2.568645 1.486577 2.445525 15 H 4.727387 4.433244 3.280791 2.112059 2.663807 16 H 4.726411 4.434094 3.282446 2.111261 2.660554 17 H 4.116768 2.784926 2.165280 3.287444 4.469394 18 H 4.113614 2.783219 2.163513 3.284131 4.464753 19 S 5.476561 4.591093 3.179184 2.828854 4.113470 6 7 8 9 10 6 C 0.000000 7 H 2.163580 0.000000 8 H 3.400435 2.471189 0.000000 9 H 2.148903 4.301499 4.963820 0.000000 10 H 1.087017 2.499684 4.301453 2.466313 0.000000 11 O 5.097988 5.825230 4.028871 4.931150 6.161253 12 O 6.341857 7.805362 6.614635 5.092699 7.203874 13 C 4.301705 4.609013 2.622045 4.734559 5.388503 14 C 3.758966 5.391968 4.735921 2.622027 4.605164 15 H 4.002226 5.787836 5.372216 2.547744 4.711759 16 H 3.999600 5.786817 5.373968 2.542538 4.708284 17 H 4.803509 4.845079 2.693920 5.392338 5.867725 18 H 4.799059 4.842303 2.694144 5.387249 5.862865 19 S 5.280205 6.531766 5.199673 4.435126 6.237591 11 12 13 14 15 11 O 0.000000 12 O 2.950951 0.000000 13 C 1.424929 4.242204 0.000000 14 C 2.671072 2.599058 3.132151 0.000000 15 H 3.437224 2.832621 3.916497 1.110578 0.000000 16 H 3.441864 2.846766 3.921531 1.110559 1.735754 17 H 2.005842 4.809810 1.101214 3.870331 4.790648 18 H 2.008752 4.802452 1.101247 3.867232 4.447797 19 S 1.609986 1.429465 2.821033 1.820067 2.436431 16 17 18 19 16 H 0.000000 17 H 4.458204 0.000000 18 H 4.792068 1.802071 0.000000 19 S 2.432430 3.441371 3.447077 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 3.269225 0.230697 -0.000713 2 6 0 2.227547 1.166833 -0.001193 3 6 0 0.876572 0.753463 -0.000643 4 6 0 0.572111 -0.608613 0.000574 5 6 0 1.628072 -1.551141 0.000199 6 6 0 2.966393 -1.135350 -0.000212 7 1 0 4.302646 0.566269 -0.001076 8 1 0 2.474840 2.229369 -0.002216 9 1 0 1.412223 -2.619378 0.000541 10 1 0 3.763379 -1.874552 -0.000221 11 8 0 -1.464680 1.385578 -0.000671 12 8 0 -3.369802 -0.867944 -0.016735 13 6 0 -0.121062 1.860026 -0.004182 14 6 0 -0.792027 -1.199410 0.000697 15 1 0 -0.867617 -1.886178 -0.868797 16 1 0 -0.864331 -1.890585 0.866948 17 1 0 -0.051801 2.492863 0.894368 18 1 0 -0.049618 2.485580 -0.907688 19 16 0 -2.200304 -0.046468 0.011889 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3748114 0.6632371 0.5218331 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7959495045 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: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\exo pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000217 0.000040 0.003579 Ang= 0.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.407164117346E-01 A.U. after 18 cycles NFock= 17 Conv=0.93D-08 -V/T= 0.9988 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 0.008445688 0.001211295 -0.000005015 2 6 -0.009128659 0.001625530 0.000042951 3 6 -0.007766390 -0.013460718 -0.000030016 4 6 -0.006641851 0.003677254 -0.000139385 5 6 -0.004640896 -0.010771388 0.000088140 6 6 0.005647551 0.007379678 0.000004419 7 1 -0.000321844 -0.000211134 0.000002628 8 1 0.000280906 0.001462096 0.000007986 9 1 0.001366954 -0.000388035 -0.000008545 10 1 -0.000439215 -0.000112413 -0.000004556 11 8 0.000217245 0.011023578 0.000230354 12 8 -0.008448568 0.001124667 -0.001119077 13 6 0.003437228 0.009984213 -0.000711628 14 6 -0.016530734 -0.001454686 -0.000273274 15 1 0.004189063 0.002482161 -0.001183553 16 1 0.004135707 0.002615604 0.001233386 17 1 0.000243686 -0.003332432 0.002838414 18 1 0.000312587 -0.003322029 -0.002805822 19 16 0.025641543 -0.009533241 0.001832594 ------------------------------------------------------------------- Cartesian Forces: Max 0.025641543 RMS 0.006084148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012043810 RMS 0.003273037 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= -1.71D-02 DEPred=-1.62D-02 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 4.34D-01 DXNew= 1.4270D+00 1.3005D+00 Trust test= 1.06D+00 RLast= 4.34D-01 DXMaxT set to 1.30D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01805 0.01816 0.01825 0.02009 0.02017 Eigenvalues --- 0.02118 0.02150 0.02200 0.02285 0.02412 Eigenvalues --- 0.04129 0.05405 0.05681 0.06705 0.07818 Eigenvalues --- 0.08485 0.09514 0.12333 0.12456 0.12873 Eigenvalues --- 0.13936 0.16000 0.16000 0.16015 0.16127 Eigenvalues --- 0.22000 0.22537 0.23655 0.24218 0.24575 Eigenvalues --- 0.25022 0.33650 0.33679 0.33682 0.33688 Eigenvalues --- 0.37039 0.37230 0.37230 0.37943 0.39780 Eigenvalues --- 0.40197 0.40677 0.42181 0.43729 0.47650 Eigenvalues --- 0.48446 0.52118 0.54584 0.57034 1.04543 Eigenvalues --- 1.13391 RFO step: Lambda=-3.94449201D-03 EMin= 1.80548487D-02 Quartic linear search produced a step of 0.15243. Iteration 1 RMS(Cart)= 0.02391765 RMS(Int)= 0.00147358 Iteration 2 RMS(Cart)= 0.00116416 RMS(Int)= 0.00067712 Iteration 3 RMS(Cart)= 0.00000588 RMS(Int)= 0.00067710 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00067710 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64659 -0.00832 0.00222 -0.01831 -0.01607 2.63052 R2 2.64413 -0.00038 0.00049 -0.00329 -0.00277 2.64135 R3 2.05326 0.00034 -0.00051 0.00053 0.00002 2.05328 R4 2.66981 -0.00295 0.00461 -0.01325 -0.00865 2.66116 R5 2.06157 -0.00115 0.00043 -0.00448 -0.00405 2.05751 R6 2.63747 0.00373 -0.00165 0.00218 0.00044 2.63791 R7 2.81548 0.00866 -0.00984 0.01765 0.00781 2.82329 R8 2.67476 -0.00173 0.00552 -0.01064 -0.00513 2.66962 R9 2.80922 0.00486 -0.01405 0.00873 -0.00540 2.80382 R10 2.64831 -0.00908 0.00248 -0.01983 -0.01735 2.63096 R11 2.05947 -0.00103 0.00043 -0.00418 -0.00375 2.05572 R12 2.05416 0.00044 -0.00037 0.00086 0.00048 2.05465 R13 2.69273 0.00491 -0.01268 0.00652 -0.00608 2.68664 R14 3.04243 -0.00938 0.00965 -0.00027 0.00946 3.05189 R15 2.70130 -0.00078 -0.00498 -0.00187 -0.00685 2.69445 R16 2.08099 0.00396 -0.00331 0.01044 0.00714 2.08813 R17 2.08105 0.00395 -0.00331 0.01042 0.00711 2.08816 R18 2.09869 0.00066 -0.00997 -0.00042 -0.01039 2.08830 R19 2.09865 0.00077 -0.00998 -0.00010 -0.01008 2.08857 R20 3.43943 0.01204 0.02526 0.03188 0.05712 3.49654 A1 2.08473 0.00085 -0.00002 -0.00012 -0.00014 2.08459 A2 2.09553 -0.00025 -0.00154 0.00054 -0.00100 2.09453 A3 2.10293 -0.00060 0.00156 -0.00042 0.00114 2.10407 A4 2.11257 0.00018 -0.00084 0.00047 -0.00040 2.11217 A5 2.07421 0.00089 -0.00281 0.00654 0.00374 2.07796 A6 2.09640 -0.00107 0.00365 -0.00700 -0.00334 2.09305 A7 2.08764 -0.00059 0.00152 0.00167 0.00321 2.09085 A8 2.00754 0.00454 -0.00196 0.01353 0.01168 2.01922 A9 2.18800 -0.00394 0.00044 -0.01520 -0.01488 2.17312 A10 2.07958 -0.00213 -0.00108 -0.00651 -0.00754 2.07204 A11 2.19941 -0.00314 0.00345 -0.00708 -0.00385 2.19557 A12 2.00419 0.00526 -0.00237 0.01359 0.01138 2.01557 A13 2.11167 0.00077 -0.00028 0.00381 0.00349 2.11516 A14 2.10012 -0.00140 0.00374 -0.00917 -0.00541 2.09471 A15 2.07140 0.00062 -0.00347 0.00536 0.00192 2.07332 A16 2.09018 0.00091 0.00069 0.00068 0.00137 2.09155 A17 2.10044 -0.00058 0.00121 -0.00046 0.00074 2.10118 A18 2.09256 -0.00033 -0.00190 -0.00022 -0.00212 2.09045 A19 2.38477 -0.00217 0.00823 -0.01158 -0.00323 2.38154 A20 1.96502 0.00624 0.00062 0.02650 0.02715 1.99217 A21 1.96358 -0.00241 0.00183 -0.01519 -0.01333 1.95026 A22 1.96103 -0.00240 0.00158 -0.01400 -0.01286 1.94817 A23 1.82207 -0.00064 -0.00499 0.00711 0.00234 1.82441 A24 1.82589 -0.00065 -0.00470 0.00774 0.00293 1.82881 A25 1.91658 0.00015 0.00508 -0.00924 -0.00447 1.91210 A26 1.88405 0.00286 0.00550 0.02520 0.03151 1.91556 A27 1.88299 0.00284 0.00499 0.02637 0.03070 1.91369 A28 2.04685 0.00254 0.00058 0.01532 0.01590 2.06274 A29 1.79404 0.00107 -0.00270 0.01142 0.00680 1.80083 A30 1.92184 -0.00464 -0.00418 -0.03840 -0.04333 1.87850 A31 1.91673 -0.00464 -0.00415 -0.03855 -0.04265 1.87408 A32 2.65691 0.01113 0.03890 0.06461 0.10296 2.75987 A33 1.78223 0.00046 -0.01333 -0.00800 -0.02115 1.76108 A34 1.84302 -0.01162 -0.02569 -0.05729 -0.08270 1.76032 D1 0.00044 -0.00001 0.00004 -0.00011 -0.00013 0.00031 D2 -3.14093 -0.00001 0.00004 -0.00011 -0.00017 -3.14109 D3 -3.14152 0.00000 0.00001 -0.00006 -0.00005 -3.14156 D4 0.00030 0.00000 0.00001 -0.00006 -0.00008 0.00022 D5 -0.00033 0.00000 -0.00002 -0.00015 -0.00014 -0.00047 D6 3.14118 0.00000 -0.00004 -0.00012 -0.00009 3.14109 D7 -3.14155 -0.00001 0.00000 -0.00020 -0.00023 3.14141 D8 -0.00004 0.00000 -0.00001 -0.00016 -0.00017 -0.00021 D9 0.00015 0.00000 0.00000 0.00037 0.00035 0.00049 D10 -3.13942 0.00000 0.00015 0.00004 0.00001 -3.13941 D11 3.14152 0.00000 0.00000 0.00037 0.00038 -3.14129 D12 0.00194 0.00000 0.00016 0.00003 0.00005 0.00199 D13 -0.00084 0.00001 -0.00005 -0.00037 -0.00028 -0.00112 D14 -3.14111 -0.00004 0.00001 -0.00061 -0.00083 3.14125 D15 3.13851 0.00002 -0.00022 0.00005 0.00012 3.13863 D16 -0.00176 -0.00002 -0.00017 -0.00020 -0.00043 -0.00219 D17 -3.13947 0.00002 0.00020 0.00180 0.00170 -3.13777 D18 -1.08634 0.00182 -0.00450 0.01865 0.01406 -1.07228 D19 1.08745 -0.00177 0.00470 -0.01663 -0.01172 1.07573 D20 0.00427 0.00001 0.00037 0.00142 0.00132 0.00560 D21 2.05741 0.00181 -0.00433 0.01827 0.01368 2.07109 D22 -2.05199 -0.00178 0.00487 -0.01702 -0.01209 -2.06408 D23 0.00096 -0.00001 0.00006 0.00011 0.00001 0.00097 D24 -3.14096 -0.00001 0.00003 0.00028 0.00018 -3.14079 D25 3.14138 0.00002 0.00002 0.00031 0.00049 -3.14131 D26 -0.00055 0.00003 -0.00001 0.00048 0.00066 0.00011 D27 2.17391 -0.00192 -0.00125 -0.02117 -0.02193 2.15198 D28 -2.18189 0.00196 0.00027 0.01596 0.01717 -2.16472 D29 -0.00789 0.00000 -0.00069 -0.00228 -0.00236 -0.01025 D30 -0.96641 -0.00197 -0.00120 -0.02140 -0.02246 -0.98887 D31 0.96098 0.00191 0.00032 0.01574 0.01664 0.97762 D32 3.13497 -0.00004 -0.00064 -0.00251 -0.00288 3.13209 D33 -0.00038 0.00001 -0.00003 0.00015 0.00020 -0.00018 D34 3.14130 0.00001 -0.00002 0.00011 0.00015 3.14145 D35 3.14155 0.00000 0.00000 -0.00002 0.00003 3.14158 D36 0.00004 0.00000 0.00002 -0.00005 -0.00002 0.00002 D37 0.00516 0.00010 0.00054 0.00024 0.00133 0.00648 D38 -2.12990 -0.00007 0.00123 -0.00087 0.00047 -2.12944 D39 2.13959 0.00029 -0.00027 0.00332 0.00328 2.14286 D40 -3.08844 0.00166 0.00500 0.02419 0.03225 -3.05619 D41 -0.01264 -0.00012 -0.00117 -0.00215 -0.00329 -0.01593 D42 0.01238 0.00011 0.00108 0.00305 0.00355 0.01593 D43 3.12216 0.00002 -0.00090 -0.00526 -0.00302 3.11914 D44 -2.15044 -0.00179 -0.00333 -0.01033 -0.01417 -2.16461 D45 0.95935 -0.00188 -0.00531 -0.01863 -0.02074 0.93861 D46 2.16934 0.00198 0.00481 0.01787 0.02072 2.19006 D47 -1.00406 0.00189 0.00284 0.00956 0.01415 -0.98992 Item Value Threshold Converged? Maximum Force 0.012044 0.000450 NO RMS Force 0.003273 0.000300 NO Maximum Displacement 0.175360 0.001800 NO RMS Displacement 0.023956 0.001200 NO Predicted change in Energy=-2.399775D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.555354 -1.805436 0.001408 2 6 0 -3.163347 -1.808143 0.001307 3 6 0 -2.435319 -0.602709 0.000905 4 6 0 -3.113635 0.617328 0.001201 5 6 0 -4.526312 0.608606 0.000520 6 6 0 -5.239953 -0.586826 0.000727 7 1 0 -5.100581 -2.745284 0.001746 8 1 0 -2.636377 -2.760911 0.001365 9 1 0 -5.076333 1.547157 -0.000024 10 1 0 -6.327039 -0.566671 0.000327 11 8 0 -0.246194 0.492115 0.002530 12 8 0 -0.442054 3.471445 -0.017999 13 6 0 -0.948023 -0.744281 -0.002102 14 6 0 -2.483537 1.960607 0.001260 15 1 0 -2.842046 2.541352 -0.867884 16 1 0 -2.852926 2.544282 0.864045 17 1 0 -0.585307 -1.272349 0.898222 18 1 0 -0.590684 -1.267946 -0.907159 19 16 0 -0.635951 2.059298 0.017635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392009 0.000000 3 C 2.437437 1.408225 0.000000 4 C 2.819280 2.425981 1.395924 0.000000 5 C 2.414217 2.774591 2.416513 1.412704 0.000000 6 C 1.397744 2.409130 2.804678 2.443607 1.392243 7 H 1.086548 2.152001 3.419686 3.905780 3.402700 8 H 2.143689 1.088790 2.167547 3.411784 3.863353 9 H 3.392830 3.862325 3.405419 2.171812 1.087842 10 H 2.161807 3.398558 3.891886 3.424590 2.150324 11 O 4.883400 3.714966 2.447634 2.870174 4.281703 12 O 6.690671 5.939685 4.535658 3.909436 4.987720 13 C 3.760172 2.457535 1.494022 2.558098 3.825501 14 C 4.298314 3.829572 2.563770 1.483719 2.449661 15 H 4.752437 4.447116 3.287148 2.128600 2.706730 16 H 4.749994 4.447953 3.289826 2.127350 2.700507 17 H 4.104842 2.781695 2.162439 3.281459 4.458182 18 H 4.102803 2.781316 2.160972 3.277904 4.453593 19 S 5.504375 4.620076 3.213143 2.866786 4.152073 6 7 8 9 10 6 C 0.000000 7 H 2.162953 0.000000 8 H 3.391939 2.464254 0.000000 9 H 2.140246 4.292509 4.951043 0.000000 10 H 1.087273 2.500111 4.293678 2.456121 0.000000 11 O 5.108986 5.834880 4.036726 4.944023 6.172334 12 O 6.284086 7.768525 6.607396 5.017943 7.137209 13 C 4.294818 4.609530 2.630085 4.721613 5.381947 14 C 3.753298 5.384639 4.723991 2.625555 4.599961 15 H 4.036080 5.814272 5.376977 2.594927 4.749608 16 H 4.030763 5.811628 5.379236 2.585423 4.742730 17 H 4.789694 4.833313 2.688319 5.378269 5.854202 18 H 4.785800 4.831957 2.690580 5.372964 5.849878 19 S 5.310281 6.558748 5.218849 4.469854 6.267734 11 12 13 14 15 11 O 0.000000 12 O 2.985831 0.000000 13 C 1.421710 4.246010 0.000000 14 C 2.676223 2.539813 3.110342 0.000000 15 H 3.419860 2.710597 3.890024 1.105081 0.000000 16 H 3.427630 2.729457 3.897885 1.105225 1.731966 17 H 2.007635 4.833587 1.104990 3.854845 4.770359 18 H 2.010975 4.824367 1.105009 3.851191 4.425034 19 S 1.614993 1.425842 2.820963 1.850292 2.425567 16 17 18 19 16 H 0.000000 17 H 4.439588 0.000000 18 H 4.773676 1.805394 0.000000 19 S 2.422106 3.446429 3.453671 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 3.269589 0.221550 -0.000088 2 6 0 2.238693 1.156933 -0.001313 3 6 0 0.890305 0.750797 -0.001646 4 6 0 0.575473 -0.609159 -0.000140 5 6 0 1.629368 -1.549924 0.000313 6 6 0 2.960376 -1.141562 0.000446 7 1 0 4.304278 0.553223 0.000179 8 1 0 2.486595 2.217125 -0.002198 9 1 0 1.408100 -2.615025 0.000723 10 1 0 3.753356 -1.885432 0.000933 11 8 0 -1.467886 1.406425 -0.001191 12 8 0 -3.320290 -0.935249 -0.019941 13 6 0 -0.118173 1.853093 -0.005929 14 6 0 -0.792691 -1.183224 0.000142 15 1 0 -0.915919 -1.855281 -0.868397 16 1 0 -0.910215 -1.863114 0.863542 17 1 0 -0.033394 2.488921 0.893815 18 1 0 -0.031936 2.480343 -0.911559 19 16 0 -2.229569 -0.017575 0.015081 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3583383 0.6634547 0.5211723 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8835729274 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: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\exo pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000116 0.000028 0.000265 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.436920211403E-01 A.U. after 18 cycles NFock= 17 Conv=0.40D-08 -V/T= 0.9987 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001860064 -0.002080243 -0.000000149 2 6 -0.002518939 -0.001325042 0.000033689 3 6 -0.000783442 -0.005535220 -0.000025187 4 6 -0.003111034 0.004160022 -0.000114190 5 6 -0.002928030 -0.002425309 0.000064946 6 6 -0.000821072 0.002974915 0.000001573 7 1 -0.000930931 -0.000436915 0.000000187 8 1 0.000975654 -0.000117137 0.000001183 9 1 0.000511402 0.001220618 -0.000006596 10 1 -0.000914469 -0.000578546 -0.000003315 11 8 0.000585372 0.014446933 0.000333338 12 8 -0.001610873 0.006116610 -0.001275448 13 6 0.001055356 0.004850565 -0.000768489 14 6 -0.004439908 -0.002495648 0.000066609 15 1 0.000985731 0.001466878 -0.002641944 16 1 0.000944152 0.001608578 0.002594204 17 1 0.000401060 -0.002058554 0.001683148 18 1 0.000442208 -0.002022301 -0.001649017 19 16 0.010297699 -0.017770205 0.001705458 ------------------------------------------------------------------- Cartesian Forces: Max 0.017770205 RMS 0.003894055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012175932 RMS 0.002061872 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 4 5 6 DE= -2.98D-03 DEPred=-2.40D-03 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.86D-01 DXNew= 2.1872D+00 5.5900D-01 Trust test= 1.24D+00 RLast= 1.86D-01 DXMaxT set to 1.30D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01805 0.01816 0.01825 0.02009 0.02018 Eigenvalues --- 0.02119 0.02150 0.02200 0.02284 0.02384 Eigenvalues --- 0.04176 0.05188 0.05575 0.06574 0.07563 Eigenvalues --- 0.07945 0.09090 0.12391 0.12504 0.13049 Eigenvalues --- 0.14118 0.16000 0.16000 0.16019 0.16113 Eigenvalues --- 0.22000 0.22563 0.22925 0.24037 0.24537 Eigenvalues --- 0.24888 0.33650 0.33670 0.33685 0.33784 Eigenvalues --- 0.37081 0.37230 0.37230 0.38270 0.39730 Eigenvalues --- 0.40220 0.40834 0.42033 0.43366 0.47468 Eigenvalues --- 0.48439 0.50724 0.56042 0.57569 1.05538 Eigenvalues --- 1.11855 RFO step: Lambda=-7.74996554D-04 EMin= 1.80519574D-02 Quartic linear search produced a step of 0.37585. Iteration 1 RMS(Cart)= 0.01350846 RMS(Int)= 0.00051714 Iteration 2 RMS(Cart)= 0.00030709 RMS(Int)= 0.00036509 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00036509 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63052 0.00085 -0.00604 0.00630 0.00026 2.63077 R2 2.64135 0.00337 -0.00104 0.01004 0.00900 2.65035 R3 2.05328 0.00085 0.00001 0.00299 0.00299 2.05627 R4 2.66116 0.00217 -0.00325 0.00631 0.00306 2.66422 R5 2.05751 0.00057 -0.00152 0.00302 0.00150 2.05902 R6 2.63791 0.00395 0.00017 0.00751 0.00768 2.64560 R7 2.82329 0.00518 0.00294 0.00756 0.01054 2.83383 R8 2.66962 0.00239 -0.00193 0.00582 0.00389 2.67351 R9 2.80382 0.00198 -0.00203 0.00021 -0.00185 2.80198 R10 2.63096 0.00038 -0.00652 0.00555 -0.00097 2.62999 R11 2.05572 0.00079 -0.00141 0.00377 0.00236 2.05808 R12 2.05465 0.00090 0.00018 0.00314 0.00332 2.05797 R13 2.68664 0.00410 -0.00229 0.00487 0.00262 2.68926 R14 3.05189 -0.01218 0.00356 -0.01227 -0.00871 3.04319 R15 2.69445 0.00587 -0.00257 0.00716 0.00459 2.69904 R16 2.08813 0.00249 0.00268 0.00473 0.00741 2.09554 R17 2.08816 0.00245 0.00267 0.00461 0.00728 2.09545 R18 2.08830 0.00253 -0.00390 0.00662 0.00272 2.09102 R19 2.08857 0.00256 -0.00379 0.00666 0.00287 2.09144 R20 3.49654 0.00564 0.02147 0.00360 0.02502 3.52156 A1 2.08459 0.00040 -0.00005 0.00076 0.00072 2.08531 A2 2.09453 0.00040 -0.00038 0.00400 0.00362 2.09815 A3 2.10407 -0.00080 0.00043 -0.00476 -0.00434 2.09973 A4 2.11217 -0.00006 -0.00015 -0.00027 -0.00043 2.11175 A5 2.07796 0.00085 0.00141 0.00534 0.00675 2.08471 A6 2.09305 -0.00079 -0.00126 -0.00507 -0.00632 2.08673 A7 2.09085 -0.00041 0.00120 -0.00115 0.00005 2.09089 A8 2.01922 0.00280 0.00439 0.00634 0.01073 2.02995 A9 2.17312 -0.00239 -0.00559 -0.00519 -0.01078 2.16234 A10 2.07204 -0.00002 -0.00283 0.00219 -0.00063 2.07142 A11 2.19557 -0.00333 -0.00145 -0.00951 -0.01101 2.18455 A12 2.01557 0.00336 0.00428 0.00732 0.01164 2.02722 A13 2.11516 -0.00003 0.00131 -0.00076 0.00054 2.11570 A14 2.09471 -0.00107 -0.00203 -0.00713 -0.00916 2.08555 A15 2.07332 0.00110 0.00072 0.00789 0.00862 2.08193 A16 2.09155 0.00013 0.00052 -0.00077 -0.00025 2.09130 A17 2.10118 -0.00068 0.00028 -0.00418 -0.00390 2.09728 A18 2.09045 0.00055 -0.00080 0.00495 0.00415 2.09460 A19 2.38154 -0.00098 -0.00121 -0.00886 -0.01009 2.37146 A20 1.99217 0.00341 0.01021 0.01201 0.02225 2.01442 A21 1.95026 -0.00125 -0.00501 -0.00561 -0.01070 1.93956 A22 1.94817 -0.00114 -0.00483 -0.00398 -0.00909 1.93907 A23 1.82441 -0.00041 0.00088 0.00114 0.00216 1.82657 A24 1.82881 -0.00042 0.00110 0.00175 0.00277 1.83158 A25 1.91210 -0.00014 -0.00168 -0.00496 -0.00685 1.90526 A26 1.91556 0.00046 0.01184 -0.00125 0.01107 1.92663 A27 1.91369 0.00059 0.01154 0.00073 0.01196 1.92565 A28 2.06274 0.00192 0.00598 0.00950 0.01547 2.07822 A29 1.80083 0.00085 0.00255 0.00836 0.00981 1.81065 A30 1.87850 -0.00199 -0.01629 -0.00882 -0.02551 1.85299 A31 1.87408 -0.00202 -0.01603 -0.00867 -0.02467 1.84941 A32 2.75987 0.00245 0.03870 0.00430 0.04267 2.80253 A33 1.76108 0.00137 -0.00795 0.00205 -0.00586 1.75522 A34 1.76032 -0.00384 -0.03108 -0.00686 -0.03770 1.72263 D1 0.00031 0.00000 -0.00005 -0.00001 -0.00010 0.00022 D2 -3.14109 -0.00001 -0.00006 -0.00003 -0.00015 -3.14124 D3 -3.14156 0.00000 -0.00002 -0.00006 -0.00008 3.14154 D4 0.00022 0.00000 -0.00003 -0.00008 -0.00013 0.00008 D5 -0.00047 0.00000 -0.00005 -0.00002 -0.00005 -0.00052 D6 3.14109 0.00000 -0.00003 -0.00018 -0.00017 3.14092 D7 3.14141 0.00000 -0.00008 0.00004 -0.00007 3.14134 D8 -0.00021 0.00000 -0.00006 -0.00012 -0.00019 -0.00040 D9 0.00049 0.00000 0.00013 0.00012 0.00024 0.00073 D10 -3.13941 -0.00001 0.00001 -0.00039 -0.00049 -3.13990 D11 -3.14129 0.00000 0.00014 0.00014 0.00029 -3.14099 D12 0.00199 -0.00001 0.00002 -0.00037 -0.00044 0.00155 D13 -0.00112 0.00000 -0.00011 -0.00020 -0.00023 -0.00135 D14 3.14125 0.00000 -0.00031 0.00082 0.00038 -3.14156 D15 3.13863 0.00003 0.00005 0.00037 0.00058 3.13921 D16 -0.00219 0.00002 -0.00016 0.00139 0.00119 -0.00100 D17 -3.13777 0.00005 0.00064 0.00187 0.00235 -3.13542 D18 -1.07228 0.00098 0.00528 0.00763 0.01281 -1.05947 D19 1.07573 -0.00095 -0.00440 -0.00586 -0.01013 1.06561 D20 0.00560 0.00003 0.00050 0.00134 0.00158 0.00717 D21 2.07109 0.00096 0.00514 0.00709 0.01204 2.08312 D22 -2.06408 -0.00097 -0.00455 -0.00640 -0.01090 -2.07499 D23 0.00097 -0.00001 0.00000 0.00017 0.00009 0.00106 D24 -3.14079 0.00000 0.00007 0.00040 0.00039 -3.14040 D25 -3.14131 0.00000 0.00019 -0.00075 -0.00048 3.14139 D26 0.00011 0.00001 0.00025 -0.00053 -0.00018 -0.00006 D27 2.15198 -0.00082 -0.00824 -0.00809 -0.01604 2.13593 D28 -2.16472 0.00076 0.00645 0.00157 0.00851 -2.15621 D29 -0.01025 0.00000 -0.00089 -0.00231 -0.00283 -0.01308 D30 -0.98887 -0.00082 -0.00844 -0.00710 -0.01544 -1.00431 D31 0.97762 0.00076 0.00626 0.00257 0.00911 0.98673 D32 3.13209 0.00000 -0.00108 -0.00131 -0.00223 3.12986 D33 -0.00018 0.00000 0.00007 -0.00007 0.00005 -0.00012 D34 3.14145 0.00001 0.00005 0.00009 0.00017 -3.14156 D35 3.14158 0.00000 0.00001 -0.00028 -0.00025 3.14133 D36 0.00002 0.00000 -0.00001 -0.00013 -0.00013 -0.00011 D37 0.00648 -0.00006 0.00050 -0.00361 -0.00289 0.00359 D38 -2.12944 -0.00024 0.00018 -0.00451 -0.00439 -2.13383 D39 2.14286 0.00026 0.00123 -0.00018 0.00120 2.14406 D40 -3.05619 0.00112 0.01212 0.01665 0.03024 -3.02595 D41 -0.01593 0.00006 -0.00124 0.00253 0.00137 -0.01455 D42 0.01593 0.00003 0.00133 0.00075 0.00175 0.01768 D43 3.11914 -0.00011 -0.00114 -0.00412 -0.00357 3.11557 D44 -2.16461 -0.00032 -0.00533 0.00295 -0.00259 -2.16720 D45 0.93861 -0.00046 -0.00780 -0.00192 -0.00791 0.93070 D46 2.19006 0.00052 0.00779 0.00135 0.00801 2.19806 D47 -0.98992 0.00038 0.00532 -0.00352 0.00269 -0.98723 Item Value Threshold Converged? Maximum Force 0.012176 0.000450 NO RMS Force 0.002062 0.000300 NO Maximum Displacement 0.076092 0.001800 NO RMS Displacement 0.013598 0.001200 NO Predicted change in Energy=-6.553528D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.560687 -1.810888 0.001184 2 6 0 -3.168544 -1.813707 0.000662 3 6 0 -2.440097 -0.606632 0.000480 4 6 0 -3.120755 0.616754 0.001718 5 6 0 -4.535480 0.606706 0.001460 6 6 0 -5.248397 -0.588562 0.001270 7 1 0 -5.110188 -2.750078 0.001271 8 1 0 -2.634840 -2.763630 0.000263 9 1 0 -5.078379 1.550833 0.001279 10 1 0 -6.337321 -0.573318 0.001045 11 8 0 -0.229471 0.497475 0.005438 12 8 0 -0.482320 3.481912 -0.021678 13 6 0 -0.945767 -0.732185 -0.002360 14 6 0 -2.476726 1.952326 0.001637 15 1 0 -2.810518 2.541191 -0.873695 16 1 0 -2.825316 2.547386 0.867238 17 1 0 -0.588186 -1.270877 0.898543 18 1 0 -0.591536 -1.263667 -0.908794 19 16 0 -0.616445 2.060596 0.021068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392146 0.000000 3 C 2.438675 1.409846 0.000000 4 C 2.822560 2.430931 1.399990 0.000000 5 C 2.417725 2.779732 2.421326 1.414760 0.000000 6 C 1.402507 2.413870 2.808358 2.445331 1.391731 7 H 1.088132 2.155638 3.423996 3.910678 3.405626 8 H 2.148628 1.089584 2.165771 3.415130 3.869314 9 H 3.401348 3.868799 3.408107 2.169054 1.089090 10 H 2.165181 3.402898 3.897366 3.429660 2.153854 11 O 4.907951 3.738948 2.471021 2.893746 4.307396 12 O 6.681865 5.938003 4.533164 3.894999 4.969452 13 C 3.772434 2.471930 1.499598 2.559341 3.831277 14 C 4.301705 3.829049 2.559220 1.482742 2.459504 15 H 4.771697 4.456211 3.287884 2.136832 2.735621 16 H 4.770337 4.459585 3.293554 2.136294 2.727723 17 H 4.108239 2.785516 2.162710 3.283497 4.462197 18 H 4.108731 2.787584 2.162325 3.280543 4.458873 19 S 5.526828 4.639380 3.231135 2.890783 4.180074 6 7 8 9 10 6 C 0.000000 7 H 2.165930 0.000000 8 H 3.400235 2.475386 0.000000 9 H 2.146140 4.301029 4.958374 0.000000 10 H 1.089031 2.498828 4.301840 2.469201 0.000000 11 O 5.135086 5.862425 4.052238 4.962004 6.201003 12 O 6.267757 7.762435 6.606105 4.985314 7.122250 13 C 4.305028 4.627560 2.641921 4.721299 5.393895 14 C 3.760089 5.389594 4.718606 2.632451 4.613358 15 H 4.062532 5.835373 5.379200 2.624801 4.785778 16 H 4.056525 5.833839 5.384684 2.611379 4.777370 17 H 4.794603 4.841656 2.687752 5.378566 5.860430 18 H 4.792738 4.843125 2.692836 5.374142 5.858194 19 S 5.336048 6.583062 5.229484 4.491003 6.298121 11 12 13 14 15 11 O 0.000000 12 O 2.995251 0.000000 13 C 1.423097 4.239548 0.000000 14 C 2.677080 2.513530 3.090380 0.000000 15 H 3.407558 2.651678 3.866718 1.106519 0.000000 16 H 3.418076 2.674536 3.878723 1.106742 1.741007 17 H 2.013302 4.842213 1.108910 3.841883 4.755150 18 H 2.017061 4.829019 1.108862 3.837373 4.404777 19 S 1.610384 1.428271 2.812228 1.863531 2.417753 16 17 18 19 16 H 0.000000 17 H 4.425479 0.000000 18 H 4.761112 1.807355 0.000000 19 S 2.414970 3.445210 3.451954 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 3.277163 0.225861 -0.000468 2 6 0 2.245333 1.160415 -0.002522 3 6 0 0.895930 0.752032 -0.002718 4 6 0 0.581916 -0.612285 0.000064 5 6 0 1.639133 -1.552410 0.001354 6 6 0 2.969096 -1.142392 0.001169 7 1 0 4.314263 0.555188 -0.000390 8 1 0 2.485299 2.223245 -0.004127 9 1 0 1.409877 -2.617096 0.002385 10 1 0 3.767453 -1.883077 0.002150 11 8 0 -1.485081 1.412879 0.000531 12 8 0 -3.296307 -0.972571 -0.024363 13 6 0 -0.129570 1.846162 -0.007282 14 6 0 -0.790871 -1.172625 0.000146 15 1 0 -0.937110 -1.834522 -0.874434 16 1 0 -0.930932 -1.846911 0.866518 17 1 0 -0.034611 2.486769 0.892877 18 1 0 -0.036268 2.476967 -0.914451 19 16 0 -2.244728 -0.006974 0.017604 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3472804 0.6609327 0.5191032 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.5446316504 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: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\exo pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000053 0.000011 -0.001088 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.444579725421E-01 A.U. after 17 cycles NFock= 16 Conv=0.60D-08 -V/T= 0.9987 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000636824 0.000842118 -0.000001652 2 6 -0.001055638 0.000414170 0.000026530 3 6 0.000272677 -0.000628905 -0.000028111 4 6 -0.001508300 0.000484078 -0.000099815 5 6 -0.000533400 -0.001373829 0.000055661 6 6 0.000902828 0.000045383 -0.000002122 7 1 -0.000155759 0.000354525 -0.000000634 8 1 0.000150204 0.000066459 -0.000004960 9 1 0.000224423 0.000233815 0.000005087 10 1 0.000243031 -0.000354068 0.000002227 11 8 -0.001471632 0.011650327 0.000274656 12 8 0.000910372 0.005316967 -0.001375477 13 6 -0.001286808 0.000579303 -0.000750274 14 6 -0.001759647 -0.001600919 0.000149210 15 1 -0.000266376 0.000335867 -0.001518306 16 1 -0.000247083 0.000381384 0.001404800 17 1 0.000247713 -0.000486696 0.000336543 18 1 0.000193627 -0.000427560 -0.000302495 19 16 0.004502943 -0.015832419 0.001829132 ------------------------------------------------------------------- Cartesian Forces: Max 0.015832419 RMS 0.002858438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010824534 RMS 0.001324202 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= -7.66D-04 DEPred=-6.55D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 2.1872D+00 3.0382D-01 Trust test= 1.17D+00 RLast= 1.01D-01 DXMaxT set to 1.30D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01804 0.01816 0.01825 0.02010 0.02019 Eigenvalues --- 0.02122 0.02152 0.02199 0.02284 0.02357 Eigenvalues --- 0.04178 0.04837 0.05497 0.06474 0.07569 Eigenvalues --- 0.07930 0.10251 0.12471 0.12569 0.13180 Eigenvalues --- 0.14304 0.15953 0.16000 0.16008 0.16050 Eigenvalues --- 0.21515 0.22005 0.22606 0.24184 0.24531 Eigenvalues --- 0.24847 0.33650 0.33685 0.33707 0.33787 Eigenvalues --- 0.37120 0.37230 0.37231 0.37820 0.39628 Eigenvalues --- 0.40070 0.40937 0.42273 0.43085 0.47326 Eigenvalues --- 0.48434 0.49280 0.56798 0.58302 1.03853 Eigenvalues --- 1.06062 RFO step: Lambda=-2.40051372D-04 EMin= 1.80427653D-02 Quartic linear search produced a step of 0.24991. Iteration 1 RMS(Cart)= 0.00472992 RMS(Int)= 0.00006695 Iteration 2 RMS(Cart)= 0.00002670 RMS(Int)= 0.00006171 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63077 -0.00095 0.00006 -0.00366 -0.00360 2.62718 R2 2.65035 -0.00112 0.00225 -0.00455 -0.00230 2.64805 R3 2.05627 -0.00023 0.00075 -0.00106 -0.00032 2.05595 R4 2.66422 -0.00058 0.00077 -0.00242 -0.00165 2.66257 R5 2.05902 0.00002 0.00038 -0.00031 0.00006 2.05908 R6 2.64560 -0.00050 0.00192 -0.00072 0.00120 2.64679 R7 2.83383 -0.00004 0.00263 -0.00094 0.00170 2.83553 R8 2.67351 -0.00037 0.00097 -0.00158 -0.00061 2.67290 R9 2.80198 -0.00040 -0.00046 -0.00026 -0.00072 2.80126 R10 2.62999 -0.00096 -0.00024 -0.00354 -0.00378 2.62621 R11 2.05808 0.00009 0.00059 -0.00012 0.00047 2.05855 R12 2.05797 -0.00025 0.00083 -0.00115 -0.00032 2.05765 R13 2.68926 0.00137 0.00065 0.00175 0.00241 2.69167 R14 3.04319 -0.01082 -0.00218 -0.01181 -0.01399 3.02920 R15 2.69904 0.00542 0.00115 0.00538 0.00652 2.70556 R16 2.09554 0.00059 0.00185 0.00140 0.00325 2.09879 R17 2.09545 0.00051 0.00182 0.00117 0.00299 2.09844 R18 2.09102 0.00146 0.00068 0.00375 0.00443 2.09545 R19 2.09144 0.00138 0.00072 0.00350 0.00422 2.09566 R20 3.52156 0.00307 0.00625 -0.00006 0.00618 3.52775 A1 2.08531 0.00031 0.00018 0.00112 0.00130 2.08660 A2 2.09815 0.00017 0.00090 0.00139 0.00229 2.10044 A3 2.09973 -0.00048 -0.00108 -0.00250 -0.00359 2.09614 A4 2.11175 -0.00010 -0.00011 -0.00020 -0.00031 2.11144 A5 2.08471 0.00022 0.00169 0.00093 0.00261 2.08732 A6 2.08673 -0.00012 -0.00158 -0.00073 -0.00231 2.08442 A7 2.09089 -0.00024 0.00001 -0.00083 -0.00082 2.09008 A8 2.02995 0.00054 0.00268 0.00071 0.00339 2.03334 A9 2.16234 -0.00030 -0.00269 0.00012 -0.00257 2.15977 A10 2.07142 0.00019 -0.00016 0.00006 -0.00009 2.07132 A11 2.18455 -0.00164 -0.00275 -0.00400 -0.00676 2.17779 A12 2.02722 0.00145 0.00291 0.00394 0.00685 2.03407 A13 2.11570 -0.00029 0.00014 -0.00064 -0.00050 2.11520 A14 2.08555 -0.00018 -0.00229 -0.00139 -0.00368 2.08187 A15 2.08193 0.00046 0.00215 0.00203 0.00419 2.08612 A16 2.09130 0.00012 -0.00006 0.00049 0.00042 2.09173 A17 2.09728 -0.00042 -0.00098 -0.00245 -0.00343 2.09385 A18 2.09460 0.00030 0.00104 0.00196 0.00300 2.09761 A19 2.37146 0.00053 -0.00252 -0.00200 -0.00453 2.36693 A20 2.01442 0.00082 0.00556 0.00251 0.00807 2.02248 A21 1.93956 -0.00020 -0.00267 -0.00076 -0.00346 1.93610 A22 1.93907 -0.00014 -0.00227 -0.00009 -0.00243 1.93665 A23 1.82657 -0.00022 0.00054 -0.00027 0.00030 1.82687 A24 1.83158 -0.00016 0.00069 0.00060 0.00128 1.83286 A25 1.90526 -0.00013 -0.00171 -0.00215 -0.00391 1.90134 A26 1.92663 -0.00025 0.00277 -0.00237 0.00048 1.92712 A27 1.92565 -0.00002 0.00299 -0.00078 0.00216 1.92781 A28 2.07822 -0.00001 0.00387 0.00182 0.00570 2.08391 A29 1.81065 0.00039 0.00245 0.00436 0.00668 1.81732 A30 1.85299 0.00004 -0.00638 -0.00104 -0.00748 1.84551 A31 1.84941 -0.00008 -0.00616 -0.00149 -0.00764 1.84177 A32 2.80253 -0.00100 0.01066 -0.00520 0.00537 2.80790 A33 1.75522 0.00060 -0.00146 0.00154 0.00007 1.75529 A34 1.72263 0.00036 -0.00942 0.00293 -0.00647 1.71615 D1 0.00022 0.00000 -0.00002 -0.00001 -0.00004 0.00017 D2 -3.14124 0.00000 -0.00004 -0.00008 -0.00013 -3.14137 D3 3.14154 0.00000 -0.00002 0.00007 0.00005 3.14159 D4 0.00008 0.00000 -0.00003 0.00001 -0.00003 0.00005 D5 -0.00052 0.00000 -0.00001 0.00022 0.00021 -0.00031 D6 3.14092 0.00000 -0.00004 0.00012 0.00008 3.14101 D7 3.14134 0.00000 -0.00002 0.00013 0.00011 3.14145 D8 -0.00040 0.00000 -0.00005 0.00004 -0.00001 -0.00041 D9 0.00073 -0.00001 0.00006 -0.00029 -0.00023 0.00050 D10 -3.13990 -0.00001 -0.00012 -0.00049 -0.00064 -3.14054 D11 -3.14099 0.00000 0.00007 -0.00023 -0.00015 -3.14114 D12 0.00155 -0.00001 -0.00011 -0.00043 -0.00055 0.00100 D13 -0.00135 0.00000 -0.00006 0.00038 0.00034 -0.00101 D14 -3.14156 0.00003 0.00010 0.00116 0.00123 -3.14032 D15 3.13921 0.00001 0.00015 0.00060 0.00078 3.13999 D16 -0.00100 0.00003 0.00030 0.00138 0.00167 0.00067 D17 -3.13542 0.00008 0.00059 0.00219 0.00276 -3.13266 D18 -1.05947 0.00021 0.00320 0.00303 0.00621 -1.05326 D19 1.06561 -0.00019 -0.00253 -0.00031 -0.00281 1.06280 D20 0.00717 0.00007 0.00039 0.00198 0.00234 0.00951 D21 2.08312 0.00021 0.00301 0.00282 0.00579 2.08891 D22 -2.07499 -0.00019 -0.00272 -0.00052 -0.00323 -2.07822 D23 0.00106 0.00000 0.00002 -0.00018 -0.00018 0.00088 D24 -3.14040 0.00000 0.00010 -0.00014 -0.00005 -3.14045 D25 3.14139 -0.00002 -0.00012 -0.00090 -0.00101 3.14038 D26 -0.00006 -0.00002 -0.00004 -0.00085 -0.00088 -0.00095 D27 2.13593 -0.00024 -0.00401 -0.00522 -0.00917 2.12676 D28 -2.15621 0.00008 0.00213 -0.00175 0.00045 -2.15576 D29 -0.01308 -0.00006 -0.00071 -0.00308 -0.00372 -0.01680 D30 -1.00431 -0.00021 -0.00386 -0.00446 -0.00829 -1.01260 D31 0.98673 0.00011 0.00228 -0.00099 0.00133 0.98806 D32 3.12986 -0.00003 -0.00056 -0.00231 -0.00284 3.12703 D33 -0.00012 0.00000 0.00001 -0.00012 -0.00010 -0.00022 D34 -3.14156 0.00000 0.00004 -0.00002 0.00003 -3.14154 D35 3.14133 -0.00001 -0.00006 -0.00016 -0.00022 3.14111 D36 -0.00011 0.00000 -0.00003 -0.00007 -0.00010 -0.00021 D37 0.00359 -0.00012 -0.00072 -0.00403 -0.00472 -0.00113 D38 -2.13383 -0.00020 -0.00110 -0.00441 -0.00552 -2.13935 D39 2.14406 0.00010 0.00030 -0.00215 -0.00182 2.14225 D40 -3.02595 0.00080 0.00756 0.01830 0.02610 -2.99984 D41 -0.01455 0.00007 0.00034 0.00222 0.00258 -0.01198 D42 0.01768 0.00004 0.00044 0.00147 0.00185 0.01953 D43 3.11557 -0.00033 -0.00089 -0.00456 -0.00516 3.11041 D44 -2.16720 0.00035 -0.00065 0.00428 0.00358 -2.16362 D45 0.93070 -0.00002 -0.00198 -0.00175 -0.00343 0.92727 D46 2.19806 -0.00006 0.00200 0.00044 0.00226 2.20032 D47 -0.98723 -0.00043 0.00067 -0.00559 -0.00475 -0.99198 Item Value Threshold Converged? Maximum Force 0.010825 0.000450 NO RMS Force 0.001324 0.000300 NO Maximum Displacement 0.021019 0.001800 NO RMS Displacement 0.004742 0.001200 NO Predicted change in Energy=-1.527115D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.560630 -1.810495 0.000599 2 6 0 -3.170389 -1.812985 -0.000343 3 6 0 -2.443045 -0.606264 0.000327 4 6 0 -3.125670 0.616750 0.002575 5 6 0 -4.540055 0.604652 0.002871 6 6 0 -5.249611 -0.590285 0.002029 7 1 0 -5.111979 -2.748408 0.000068 8 1 0 -2.633969 -2.761412 -0.001668 9 1 0 -5.080969 1.550204 0.003524 10 1 0 -6.338427 -0.580440 0.002220 11 8 0 -0.225314 0.501738 0.009944 12 8 0 -0.486133 3.482822 -0.027014 13 6 0 -0.947337 -0.726013 -0.002214 14 6 0 -2.474603 1.948481 0.001938 15 1 0 -2.799396 2.537399 -0.879691 16 1 0 -2.817896 2.548126 0.869348 17 1 0 -0.591384 -1.270615 0.897901 18 1 0 -0.593034 -1.259146 -0.909588 19 16 0 -0.611132 2.057523 0.025204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390243 0.000000 3 C 2.436049 1.408973 0.000000 4 C 2.819687 2.430148 1.400623 0.000000 5 C 2.415236 2.778662 2.421523 1.414437 0.000000 6 C 1.401288 2.412087 2.806612 2.442961 1.389729 7 H 1.087965 2.155176 3.422278 3.907649 3.401488 8 H 2.148551 1.089616 2.163589 3.413761 3.868277 9 H 3.400744 3.867993 3.407200 2.166687 1.089338 10 H 2.161851 3.399358 3.895468 3.428567 2.153738 11 O 4.913397 3.745867 2.479132 2.902645 4.315974 12 O 6.679932 5.937298 4.533308 3.896459 4.971824 13 C 3.772532 2.474566 1.500497 2.558939 3.831229 14 C 4.299001 3.825277 2.554941 1.482361 2.464136 15 H 4.772948 4.453844 3.283905 2.138630 2.746692 16 H 4.773827 4.460931 3.293310 2.139213 2.737463 17 H 4.105062 2.784291 2.162325 3.284260 4.462030 18 H 4.107827 2.788588 2.162577 3.281047 4.459293 19 S 5.528173 4.640181 3.232999 2.898143 4.189005 6 7 8 9 10 6 C 0.000000 7 H 2.162508 0.000000 8 H 3.399322 2.478044 0.000000 9 H 2.147123 4.298726 4.957607 0.000000 10 H 1.088860 2.490836 4.298798 2.474035 0.000000 11 O 5.141609 5.868819 4.055848 4.967566 6.208166 12 O 6.267516 7.760632 6.603355 4.984823 7.124626 13 C 4.304417 4.629722 2.643402 4.718910 5.393057 14 C 3.761117 5.386698 4.712590 2.636620 4.617854 15 H 4.069814 5.836246 5.373610 2.638218 4.798274 16 H 4.063878 5.837100 5.383650 2.620495 4.788943 17 H 4.792131 4.840016 2.683999 5.377110 5.857225 18 H 4.791881 4.844195 2.691939 5.372874 5.856754 19 S 5.341059 6.584468 5.226349 4.498586 6.305655 11 12 13 14 15 11 O 0.000000 12 O 2.992700 0.000000 13 C 1.424373 4.234101 0.000000 14 C 2.674403 2.511783 3.079851 0.000000 15 H 3.400185 2.640467 3.853562 1.108865 0.000000 16 H 3.412882 2.667253 3.870220 1.108975 1.749169 17 H 2.015865 4.843729 1.110631 3.835603 4.747222 18 H 2.020265 4.824585 1.110445 3.828845 4.391204 19 S 1.602983 1.431722 2.803900 1.866804 2.416115 16 17 18 19 16 H 0.000000 17 H 4.420516 0.000000 18 H 4.754992 1.807526 0.000000 19 S 2.413106 3.440711 3.445933 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 3.276534 0.230004 -0.001444 2 6 0 2.244604 1.161609 -0.004458 3 6 0 0.896825 0.750884 -0.003807 4 6 0 0.586411 -0.614902 0.000536 5 6 0 1.646047 -1.551809 0.002927 6 6 0 2.972721 -1.137949 0.002089 7 1 0 4.313695 0.558582 -0.001981 8 1 0 2.480078 2.225473 -0.007418 9 1 0 1.415837 -2.616541 0.005219 10 1 0 3.775635 -1.873438 0.003909 11 8 0 -1.492990 1.410297 0.003484 12 8 0 -3.292733 -0.980524 -0.030456 13 6 0 -0.135096 1.840198 -0.008681 14 6 0 -0.788262 -1.169582 0.000103 15 1 0 -0.940187 -1.826090 -0.880521 16 1 0 -0.934511 -1.843550 0.868552 17 1 0 -0.035985 2.484629 0.890423 18 1 0 -0.041493 2.472013 -0.917050 19 16 0 -2.246624 -0.004374 0.020691 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3513041 0.6601976 0.5188722 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.5480671059 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: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\exo pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 -0.000005 -0.000668 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.446775967106E-01 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 0.9987 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000535377 -0.000600933 0.000003202 2 6 0.000935411 -0.000335528 0.000035207 3 6 0.001345869 0.001308246 -0.000035533 4 6 0.000073597 0.000099536 -0.000067907 5 6 0.000514526 0.001033809 0.000064124 6 6 -0.000792183 -0.000193116 -0.000007407 7 1 -0.000038252 -0.000051393 -0.000003757 8 1 -0.000000760 -0.000154415 -0.000006511 9 1 -0.000024368 0.000070337 0.000008046 10 1 -0.000021482 -0.000016830 0.000004046 11 8 -0.002264930 0.008661438 0.000186414 12 8 0.000848018 0.002485578 -0.001526165 13 6 -0.001041681 -0.001404963 -0.000790919 14 6 -0.001926787 -0.000027298 0.000030341 15 1 -0.000389053 -0.000233678 -0.000265551 16 1 -0.000358303 -0.000277020 0.000175673 17 1 0.000175480 0.000190593 -0.000210282 18 1 0.000063300 0.000242144 0.000219352 19 16 0.003436974 -0.010796507 0.002187627 ------------------------------------------------------------------- Cartesian Forces: Max 0.010796507 RMS 0.002043069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008265572 RMS 0.000963570 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 8 DE= -2.20D-04 DEPred=-1.53D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 4.56D-02 DXNew= 2.1872D+00 1.3674D-01 Trust test= 1.44D+00 RLast= 4.56D-02 DXMaxT set to 1.30D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01792 0.01815 0.01825 0.02005 0.02019 Eigenvalues --- 0.02123 0.02154 0.02189 0.02224 0.02295 Eigenvalues --- 0.03464 0.04417 0.05468 0.06442 0.07914 Eigenvalues --- 0.08115 0.11037 0.12559 0.12657 0.13224 Eigenvalues --- 0.14318 0.15822 0.16000 0.16020 0.16039 Eigenvalues --- 0.21998 0.22382 0.22941 0.24190 0.24522 Eigenvalues --- 0.24802 0.33652 0.33684 0.33704 0.33753 Eigenvalues --- 0.36338 0.37111 0.37230 0.37247 0.39480 Eigenvalues --- 0.40137 0.40917 0.42087 0.45010 0.46999 Eigenvalues --- 0.48303 0.48468 0.56994 0.61041 0.74622 Eigenvalues --- 1.06997 RFO step: Lambda=-1.77963328D-04 EMin= 1.79169156D-02 Quartic linear search produced a step of 0.78538. Iteration 1 RMS(Cart)= 0.00541327 RMS(Int)= 0.00005005 Iteration 2 RMS(Cart)= 0.00004251 RMS(Int)= 0.00003393 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62718 0.00094 -0.00282 0.00252 -0.00031 2.62687 R2 2.64805 0.00075 -0.00181 0.00419 0.00238 2.65043 R3 2.05595 0.00006 -0.00025 0.00082 0.00057 2.05652 R4 2.66257 0.00042 -0.00130 0.00196 0.00066 2.66324 R5 2.05908 0.00013 0.00005 0.00057 0.00061 2.05969 R6 2.64679 -0.00029 0.00094 0.00149 0.00241 2.64920 R7 2.83553 -0.00106 0.00133 -0.00169 -0.00037 2.83516 R8 2.67290 -0.00005 -0.00048 0.00024 -0.00024 2.67265 R9 2.80126 -0.00090 -0.00057 -0.00112 -0.00169 2.79957 R10 2.62621 0.00097 -0.00297 0.00243 -0.00054 2.62567 R11 2.05855 0.00007 0.00037 0.00029 0.00066 2.05921 R12 2.05765 0.00002 -0.00025 0.00066 0.00041 2.05806 R13 2.69167 0.00041 0.00189 0.00110 0.00299 2.69467 R14 3.02920 -0.00827 -0.01099 -0.01154 -0.02251 3.00668 R15 2.70556 0.00260 0.00512 0.00304 0.00816 2.71372 R16 2.09879 -0.00021 0.00255 -0.00008 0.00248 2.10127 R17 2.09844 -0.00028 0.00235 -0.00032 0.00203 2.10046 R18 2.09545 0.00020 0.00348 0.00049 0.00397 2.09943 R19 2.09566 0.00010 0.00331 0.00013 0.00345 2.09911 R20 3.52775 0.00228 0.00486 0.00181 0.00669 3.53443 A1 2.08660 -0.00010 0.00102 -0.00029 0.00073 2.08733 A2 2.10044 0.00006 0.00180 0.00007 0.00187 2.10231 A3 2.09614 0.00004 -0.00282 0.00022 -0.00260 2.09354 A4 2.11144 -0.00016 -0.00024 -0.00044 -0.00068 2.11076 A5 2.08732 0.00000 0.00205 0.00004 0.00209 2.08941 A6 2.08442 0.00016 -0.00181 0.00040 -0.00141 2.08302 A7 2.09008 0.00009 -0.00064 0.00015 -0.00048 2.08960 A8 2.03334 -0.00026 0.00266 -0.00125 0.00143 2.03477 A9 2.15977 0.00017 -0.00202 0.00110 -0.00095 2.15882 A10 2.07132 0.00049 -0.00007 0.00114 0.00107 2.07239 A11 2.17779 -0.00063 -0.00531 -0.00095 -0.00626 2.17153 A12 2.03407 0.00014 0.00538 -0.00020 0.00519 2.03926 A13 2.11520 -0.00021 -0.00040 -0.00039 -0.00079 2.11441 A14 2.08187 0.00009 -0.00289 -0.00046 -0.00335 2.07852 A15 2.08612 0.00012 0.00329 0.00085 0.00414 2.09026 A16 2.09173 -0.00011 0.00033 -0.00018 0.00016 2.09189 A17 2.09385 0.00004 -0.00269 0.00014 -0.00255 2.09130 A18 2.09761 0.00007 0.00236 0.00003 0.00239 2.10000 A19 2.36693 0.00128 -0.00356 0.00255 -0.00097 2.36595 A20 2.02248 -0.00035 0.00633 -0.00214 0.00417 2.02666 A21 1.93610 0.00028 -0.00272 0.00192 -0.00080 1.93530 A22 1.93665 0.00026 -0.00191 0.00203 0.00011 1.93676 A23 1.82687 -0.00012 0.00024 -0.00156 -0.00131 1.82556 A24 1.83286 0.00000 0.00100 0.00000 0.00099 1.83385 A25 1.90134 -0.00009 -0.00307 -0.00051 -0.00359 1.89775 A26 1.92712 -0.00022 0.00038 -0.00192 -0.00151 1.92560 A27 1.92781 -0.00004 0.00170 -0.00096 0.00071 1.92852 A28 2.08391 -0.00088 0.00447 -0.00194 0.00257 2.08648 A29 1.81732 0.00005 0.00524 0.00169 0.00691 1.82423 A30 1.84551 0.00069 -0.00588 0.00238 -0.00353 1.84198 A31 1.84177 0.00055 -0.00600 0.00144 -0.00455 1.83723 A32 2.80790 -0.00126 0.00422 -0.00382 0.00021 2.80811 A33 1.75529 0.00041 0.00005 0.00130 0.00128 1.75657 A34 1.71615 0.00079 -0.00508 0.00109 -0.00413 1.71202 D1 0.00017 0.00000 -0.00003 -0.00004 -0.00008 0.00010 D2 -3.14137 0.00000 -0.00010 -0.00001 -0.00012 -3.14149 D3 3.14159 0.00000 0.00004 -0.00004 0.00000 3.14159 D4 0.00005 0.00000 -0.00002 -0.00002 -0.00004 0.00001 D5 -0.00031 0.00000 0.00016 0.00025 0.00041 0.00010 D6 3.14101 0.00000 0.00007 0.00020 0.00027 3.14127 D7 3.14145 0.00001 0.00009 0.00025 0.00034 -3.14139 D8 -0.00041 0.00000 -0.00001 0.00020 0.00019 -0.00022 D9 0.00050 -0.00001 -0.00018 -0.00038 -0.00056 -0.00006 D10 -3.14054 0.00000 -0.00050 -0.00041 -0.00092 -3.14146 D11 -3.14114 -0.00001 -0.00012 -0.00040 -0.00052 3.14152 D12 0.00100 0.00000 -0.00043 -0.00043 -0.00087 0.00013 D13 -0.00101 0.00000 0.00027 0.00057 0.00084 -0.00017 D14 -3.14032 0.00003 0.00097 0.00140 0.00235 -3.13797 D15 3.13999 -0.00001 0.00061 0.00060 0.00123 3.14122 D16 0.00067 0.00003 0.00131 0.00143 0.00274 0.00341 D17 -3.13266 0.00009 0.00217 0.00353 0.00569 -3.12697 D18 -1.05326 -0.00011 0.00488 0.00144 0.00631 -1.04695 D19 1.06280 0.00014 -0.00221 0.00349 0.00129 1.06409 D20 0.00951 0.00010 0.00183 0.00351 0.00532 0.01483 D21 2.08891 -0.00010 0.00455 0.00141 0.00594 2.09485 D22 -2.07822 0.00015 -0.00254 0.00346 0.00092 -2.07730 D23 0.00088 0.00000 -0.00014 -0.00037 -0.00052 0.00036 D24 -3.14045 0.00000 -0.00004 -0.00028 -0.00032 -3.14077 D25 3.14038 -0.00003 -0.00079 -0.00113 -0.00193 3.13846 D26 -0.00095 -0.00003 -0.00069 -0.00104 -0.00173 -0.00268 D27 2.12676 -0.00005 -0.00720 -0.00492 -0.01209 2.11467 D28 -2.15576 -0.00013 0.00035 -0.00454 -0.00416 -2.15992 D29 -0.01680 -0.00010 -0.00292 -0.00494 -0.00783 -0.02463 D30 -1.01260 -0.00002 -0.00651 -0.00411 -0.01060 -1.02320 D31 0.98806 -0.00010 0.00105 -0.00373 -0.00267 0.98539 D32 3.12703 -0.00007 -0.00223 -0.00413 -0.00634 3.12068 D33 -0.00022 -0.00001 -0.00008 -0.00004 -0.00012 -0.00033 D34 -3.14154 0.00000 0.00002 0.00001 0.00003 -3.14150 D35 3.14111 -0.00001 -0.00018 -0.00014 -0.00031 3.14079 D36 -0.00021 0.00000 -0.00008 -0.00009 -0.00017 -0.00037 D37 -0.00113 -0.00011 -0.00371 -0.00521 -0.00893 -0.01006 D38 -2.13935 -0.00015 -0.00434 -0.00517 -0.00952 -2.14887 D39 2.14225 0.00000 -0.00143 -0.00397 -0.00539 2.13686 D40 -2.99984 0.00089 0.02050 0.02962 0.05020 -2.94964 D41 -0.01198 0.00002 0.00202 0.00179 0.00382 -0.00816 D42 0.01953 0.00009 0.00145 0.00329 0.00473 0.02425 D43 3.11041 -0.00039 -0.00405 -0.00640 -0.01034 3.10008 D44 -2.16362 0.00044 0.00281 0.00524 0.00802 -2.15559 D45 0.92727 -0.00004 -0.00269 -0.00445 -0.00704 0.92023 D46 2.20032 -0.00012 0.00177 0.00183 0.00356 2.20388 D47 -0.99198 -0.00060 -0.00373 -0.00785 -0.01150 -1.00349 Item Value Threshold Converged? Maximum Force 0.008266 0.000450 NO RMS Force 0.000964 0.000300 NO Maximum Displacement 0.019158 0.001800 NO RMS Displacement 0.005420 0.001200 NO Predicted change in Energy=-1.431690D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.560762 -1.811562 -0.000292 2 6 0 -3.170682 -1.813104 -0.001952 3 6 0 -2.444800 -0.605096 0.000218 4 6 0 -3.130301 0.617767 0.004033 5 6 0 -4.544546 0.604568 0.005406 6 6 0 -5.252083 -0.591234 0.003480 7 1 0 -5.113380 -2.749076 -0.001992 8 1 0 -2.631478 -2.760322 -0.004983 9 1 0 -5.083199 1.551811 0.007582 10 1 0 -6.341146 -0.585701 0.004489 11 8 0 -0.224430 0.507342 0.018909 12 8 0 -0.484054 3.480739 -0.037152 13 6 0 -0.948957 -0.720654 -0.002037 14 6 0 -2.473764 1.945812 0.002152 15 1 0 -2.789792 2.531332 -0.887535 16 1 0 -2.815933 2.550063 0.869144 17 1 0 -0.592594 -1.271629 0.895654 18 1 0 -0.592371 -1.251151 -0.911372 19 16 0 -0.606700 2.051729 0.034275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390082 0.000000 3 C 2.435745 1.409324 0.000000 4 C 2.819198 2.431214 1.401898 0.000000 5 C 2.416191 2.780772 2.423271 1.414307 0.000000 6 C 1.402547 2.413550 2.807319 2.442057 1.389445 7 H 1.088265 2.156413 3.423152 3.907463 3.401552 8 H 2.149954 1.089941 2.163302 3.414731 3.870713 9 H 3.403716 3.870460 3.407851 2.164778 1.089689 10 H 2.161602 3.399765 3.896397 3.428974 2.155114 11 O 4.917465 3.750374 2.483528 2.908007 4.321231 12 O 6.680520 5.936664 4.532104 3.898836 4.976119 13 C 3.772959 2.475785 1.500302 2.559233 3.832040 14 C 4.298072 3.822978 2.551072 1.481468 2.467201 15 H 4.773286 4.450108 3.277850 2.138357 2.754800 16 H 4.777459 4.463394 3.293600 2.140330 2.742097 17 H 4.103730 2.783061 2.162577 3.287060 4.464367 18 H 4.110018 2.791151 2.163302 3.282058 4.461374 19 S 5.528184 4.638130 3.230865 2.902709 4.195442 6 7 8 9 10 6 C 0.000000 7 H 2.162302 0.000000 8 H 3.401850 2.481929 0.000000 9 H 2.149693 4.301003 4.960401 0.000000 10 H 1.089077 2.487497 4.300081 2.480202 0.000000 11 O 5.146300 5.874225 4.058581 4.969777 6.213628 12 O 6.270304 7.761603 6.600250 4.987474 7.130442 13 C 4.305076 4.632161 2.644075 4.717643 5.393882 14 C 3.762401 5.386052 4.708781 2.639018 4.622251 15 H 4.075194 5.836604 5.367081 2.649606 4.808713 16 H 4.068409 5.841062 5.385008 2.622840 4.796642 17 H 4.792677 4.840054 2.680373 5.378291 5.857518 18 H 4.794305 4.848739 2.693899 5.372951 5.859184 19 S 5.344697 6.584770 5.220833 4.504406 6.311957 11 12 13 14 15 11 O 0.000000 12 O 2.985237 0.000000 13 C 1.425957 4.227183 0.000000 14 C 2.670016 2.513263 3.071660 0.000000 15 H 3.391056 2.634569 3.840338 1.110968 0.000000 16 H 3.407565 2.669305 3.865508 1.110799 1.756973 17 H 2.017168 4.844265 1.111943 3.832632 4.740248 18 H 2.023141 4.813188 1.111517 3.820306 4.374517 19 S 1.591068 1.436041 2.793666 1.870342 2.417776 16 17 18 19 16 H 0.000000 17 H 4.421456 0.000000 18 H 4.750126 1.807143 0.000000 19 S 2.413722 3.433203 3.435618 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 3.276665 0.236266 -0.003050 2 6 0 2.242495 1.165134 -0.007971 3 6 0 0.895709 0.749975 -0.005911 4 6 0 0.590073 -0.618183 0.001124 5 6 0 1.652077 -1.552201 0.005796 6 6 0 2.977055 -1.133889 0.003953 7 1 0 4.313893 0.565622 -0.004690 8 1 0 2.473115 2.230382 -0.013517 9 1 0 1.421030 -2.617104 0.010485 10 1 0 3.784393 -1.864835 0.007523 11 8 0 -1.500262 1.403435 0.009040 12 8 0 -3.291292 -0.984282 -0.042490 13 6 0 -0.141129 1.834336 -0.011826 14 6 0 -0.785179 -1.169024 -0.000544 15 1 0 -0.939833 -1.818243 -0.888715 16 1 0 -0.934388 -1.845165 0.868043 17 1 0 -0.039576 2.484768 0.884300 18 1 0 -0.051843 2.465064 -0.922694 19 16 0 -2.246309 -0.001762 0.027340 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3558077 0.6596151 0.5187746 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.5403898337 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: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\exo pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000016 -0.000724 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.448828028690E-01 A.U. after 15 cycles NFock= 14 Conv=0.96D-08 -V/T= 0.9987 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001085297 0.000123124 0.000006149 2 6 0.001266754 -0.000026279 0.000056815 3 6 0.000710305 0.002213047 -0.000036867 4 6 0.001396655 -0.001316952 -0.000035540 5 6 0.000897607 0.001402258 0.000079252 6 6 -0.000425705 -0.001089204 -0.000010016 7 1 0.000222140 0.000017419 -0.000005847 8 1 -0.000268748 -0.000072135 -0.000002957 9 1 -0.000247297 -0.000271178 0.000007300 10 1 0.000133547 0.000193270 0.000004348 11 8 -0.002315941 0.004559355 0.000060839 12 8 0.000507166 -0.001143138 -0.001836780 13 6 -0.000396544 -0.002950091 -0.000951624 14 6 -0.001901903 0.001552467 -0.000168960 15 1 -0.000254221 -0.000552820 0.000912308 16 1 -0.000233828 -0.000675584 -0.000922030 17 1 0.000021577 0.000669195 -0.000601920 18 1 -0.000138217 0.000708059 0.000569577 19 16 0.002111950 -0.003340813 0.002875952 ------------------------------------------------------------------- Cartesian Forces: Max 0.004559355 RMS 0.001266164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004262234 RMS 0.000667141 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -2.05D-04 DEPred=-1.43D-04 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 6.80D-02 DXNew= 2.1872D+00 2.0402D-01 Trust test= 1.43D+00 RLast= 6.80D-02 DXMaxT set to 1.30D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01515 0.01815 0.01825 0.01870 0.02020 Eigenvalues --- 0.02023 0.02124 0.02155 0.02201 0.02291 Eigenvalues --- 0.02809 0.04395 0.05453 0.06429 0.07907 Eigenvalues --- 0.08387 0.09739 0.12520 0.12580 0.13253 Eigenvalues --- 0.14237 0.15999 0.16000 0.16042 0.16400 Eigenvalues --- 0.22001 0.22596 0.24023 0.24514 0.24689 Eigenvalues --- 0.27500 0.33651 0.33685 0.33720 0.33879 Eigenvalues --- 0.37104 0.37199 0.37230 0.39301 0.39588 Eigenvalues --- 0.40105 0.41164 0.43342 0.44740 0.45970 Eigenvalues --- 0.48036 0.48488 0.56397 0.57888 0.63096 Eigenvalues --- 1.13501 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-8.43891241D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.78683 -0.78683 Iteration 1 RMS(Cart)= 0.00749902 RMS(Int)= 0.00020629 Iteration 2 RMS(Cart)= 0.00014489 RMS(Int)= 0.00009803 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00009803 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62687 0.00067 -0.00024 0.00012 -0.00012 2.62676 R2 2.65043 -0.00034 0.00187 -0.00221 -0.00034 2.65009 R3 2.05652 -0.00013 0.00045 -0.00059 -0.00014 2.05638 R4 2.66324 0.00003 0.00052 -0.00010 0.00042 2.66366 R5 2.05969 -0.00007 0.00048 -0.00024 0.00024 2.05993 R6 2.64920 -0.00101 0.00190 -0.00108 0.00075 2.64995 R7 2.83516 -0.00141 -0.00029 -0.00173 -0.00209 2.83307 R8 2.67265 -0.00017 -0.00019 0.00007 -0.00012 2.67254 R9 2.79957 -0.00057 -0.00133 0.00074 -0.00060 2.79897 R10 2.62567 0.00078 -0.00042 0.00034 -0.00008 2.62559 R11 2.05921 -0.00011 0.00052 -0.00017 0.00035 2.05956 R12 2.05806 -0.00013 0.00032 -0.00057 -0.00025 2.05781 R13 2.69467 -0.00007 0.00235 0.00189 0.00424 2.69891 R14 3.00668 -0.00426 -0.01772 -0.00999 -0.02765 2.97903 R15 2.71372 -0.00100 0.00642 0.00102 0.00744 2.72116 R16 2.10127 -0.00081 0.00195 -0.00110 0.00086 2.10212 R17 2.10046 -0.00085 0.00159 -0.00128 0.00031 2.10077 R18 2.09943 -0.00095 0.00313 -0.00075 0.00237 2.10180 R19 2.09911 -0.00102 0.00271 -0.00100 0.00172 2.10082 R20 3.53443 0.00127 0.00526 0.00015 0.00547 3.53991 A1 2.08733 -0.00018 0.00058 -0.00003 0.00054 2.08787 A2 2.10231 -0.00010 0.00147 -0.00021 0.00127 2.10358 A3 2.09354 0.00028 -0.00205 0.00024 -0.00181 2.09174 A4 2.11076 0.00000 -0.00054 0.00037 -0.00018 2.11057 A5 2.08941 -0.00028 0.00164 -0.00127 0.00038 2.08979 A6 2.08302 0.00028 -0.00111 0.00090 -0.00020 2.08282 A7 2.08960 0.00013 -0.00038 -0.00033 -0.00068 2.08892 A8 2.03477 -0.00067 0.00112 -0.00163 -0.00044 2.03432 A9 2.15882 0.00054 -0.00074 0.00196 0.00113 2.15995 A10 2.07239 0.00021 0.00084 -0.00011 0.00073 2.07312 A11 2.17153 0.00053 -0.00493 0.00143 -0.00352 2.16801 A12 2.03926 -0.00073 0.00408 -0.00133 0.00278 2.04204 A13 2.11441 -0.00004 -0.00062 0.00012 -0.00051 2.11390 A14 2.07852 0.00038 -0.00264 0.00136 -0.00128 2.07724 A15 2.09026 -0.00034 0.00326 -0.00148 0.00178 2.09204 A16 2.09189 -0.00012 0.00012 -0.00002 0.00010 2.09198 A17 2.09130 0.00026 -0.00201 0.00025 -0.00175 2.08955 A18 2.10000 -0.00014 0.00188 -0.00023 0.00165 2.10165 A19 2.36595 0.00158 -0.00077 0.00451 0.00390 2.36985 A20 2.02666 -0.00124 0.00328 -0.00517 -0.00193 2.02473 A21 1.93530 0.00055 -0.00063 0.00265 0.00200 1.93730 A22 1.93676 0.00047 0.00009 0.00266 0.00277 1.93953 A23 1.82556 0.00002 -0.00103 -0.00161 -0.00264 1.82293 A24 1.83385 0.00021 0.00078 0.00060 0.00139 1.83524 A25 1.89775 -0.00001 -0.00283 0.00081 -0.00202 1.89573 A26 1.92560 -0.00001 -0.00119 -0.00122 -0.00250 1.92311 A27 1.92852 0.00013 0.00056 -0.00061 -0.00004 1.92848 A28 2.08648 -0.00148 0.00202 -0.00430 -0.00216 2.08432 A29 1.82423 -0.00028 0.00543 0.00002 0.00546 1.82969 A30 1.84198 0.00098 -0.00278 0.00410 0.00131 1.84329 A31 1.83723 0.00082 -0.00358 0.00276 -0.00088 1.83634 A32 2.80811 -0.00121 0.00016 -0.00823 -0.00848 2.79963 A33 1.75657 0.00007 0.00101 0.00138 0.00211 1.75868 A34 1.71202 0.00103 -0.00325 0.00417 0.00031 1.71233 D1 0.00010 0.00001 -0.00006 -0.00004 -0.00010 0.00000 D2 -3.14149 0.00001 -0.00009 -0.00003 -0.00012 3.14158 D3 3.14159 0.00000 0.00000 -0.00009 -0.00009 3.14150 D4 0.00001 0.00000 -0.00004 -0.00007 -0.00011 -0.00010 D5 0.00010 0.00000 0.00032 0.00023 0.00055 0.00065 D6 3.14127 0.00000 0.00021 0.00015 0.00036 -3.14156 D7 -3.14139 0.00001 0.00027 0.00027 0.00054 -3.14085 D8 -0.00022 0.00000 0.00015 0.00019 0.00034 0.00012 D9 -0.00006 0.00000 -0.00044 -0.00029 -0.00073 -0.00079 D10 -3.14146 0.00002 -0.00072 -0.00023 -0.00094 3.14078 D11 3.14152 -0.00001 -0.00041 -0.00031 -0.00071 3.14081 D12 0.00013 0.00001 -0.00069 -0.00024 -0.00093 -0.00080 D13 -0.00017 -0.00001 0.00066 0.00043 0.00109 0.00092 D14 -3.13797 0.00004 0.00185 0.00155 0.00340 -3.13457 D15 3.14122 -0.00003 0.00097 0.00037 0.00132 -3.14065 D16 0.00341 0.00001 0.00215 0.00148 0.00363 0.00704 D17 -3.12697 0.00012 0.00448 0.00541 0.00990 -3.11707 D18 -1.04695 -0.00031 0.00496 0.00165 0.00660 -1.04035 D19 1.06409 0.00036 0.00101 0.00627 0.00727 1.07136 D20 0.01483 0.00014 0.00419 0.00547 0.00968 0.02451 D21 2.09485 -0.00029 0.00467 0.00172 0.00637 2.10122 D22 -2.07730 0.00039 0.00072 0.00633 0.00705 -2.07025 D23 0.00036 0.00001 -0.00041 -0.00025 -0.00064 -0.00028 D24 -3.14077 0.00001 -0.00025 -0.00015 -0.00040 -3.14116 D25 3.13846 -0.00003 -0.00152 -0.00128 -0.00281 3.13565 D26 -0.00268 -0.00003 -0.00136 -0.00118 -0.00256 -0.00524 D27 2.11467 0.00001 -0.00951 -0.00598 -0.01552 2.09915 D28 -2.15992 -0.00025 -0.00327 -0.00703 -0.01037 -2.17029 D29 -0.02463 -0.00017 -0.00616 -0.00717 -0.01337 -0.03800 D30 -1.02320 0.00005 -0.00834 -0.00489 -0.01324 -1.03644 D31 0.98539 -0.00021 -0.00210 -0.00594 -0.00808 0.97731 D32 3.12068 -0.00013 -0.00499 -0.00608 -0.01108 3.10960 D33 -0.00033 -0.00001 -0.00009 -0.00008 -0.00018 -0.00051 D34 -3.14150 0.00000 0.00003 0.00000 0.00002 -3.14148 D35 3.14079 0.00000 -0.00025 -0.00018 -0.00043 3.14036 D36 -0.00037 0.00000 -0.00013 -0.00010 -0.00023 -0.00061 D37 -0.01006 -0.00010 -0.00702 -0.00706 -0.01415 -0.02421 D38 -2.14887 -0.00005 -0.00749 -0.00602 -0.01354 -2.16241 D39 2.13686 -0.00013 -0.00424 -0.00650 -0.01077 2.12609 D40 -2.94964 0.00118 0.03950 0.04069 0.07993 -2.86971 D41 -0.00816 -0.00005 0.00300 0.00168 0.00469 -0.00347 D42 0.02425 0.00016 0.00372 0.00535 0.00915 0.03341 D43 3.10008 -0.00048 -0.00813 -0.00892 -0.01730 3.08278 D44 -2.15559 0.00039 0.00631 0.00655 0.01298 -2.14261 D45 0.92023 -0.00025 -0.00554 -0.00772 -0.01347 0.90676 D46 2.20388 -0.00001 0.00280 0.00382 0.00675 2.21063 D47 -1.00349 -0.00065 -0.00905 -0.01045 -0.01970 -1.02319 Item Value Threshold Converged? Maximum Force 0.004262 0.000450 NO RMS Force 0.000667 0.000300 NO Maximum Displacement 0.030541 0.001800 NO RMS Displacement 0.007534 0.001200 NO Predicted change in Energy=-1.365124D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.560398 -1.811697 -0.001236 2 6 0 -3.170380 -1.812057 -0.003975 3 6 0 -2.445626 -0.603117 0.000148 4 6 0 -3.133411 0.618908 0.006147 5 6 0 -4.547578 0.604318 0.009053 6 6 0 -5.253318 -0.592495 0.005731 7 1 0 -5.113373 -2.748908 -0.004536 8 1 0 -2.629953 -2.758713 -0.009377 9 1 0 -5.086040 1.551875 0.013305 10 1 0 -6.342258 -0.590388 0.007918 11 8 0 -0.228246 0.513699 0.033456 12 8 0 -0.474185 3.474762 -0.053055 13 6 0 -0.950817 -0.717715 -0.002239 14 6 0 -2.474639 1.945487 0.002242 15 1 0 -2.781937 2.523954 -0.896639 16 1 0 -2.821378 2.554775 0.865046 17 1 0 -0.592371 -1.275784 0.890789 18 1 0 -0.590428 -1.239716 -0.915184 19 16 0 -0.604638 2.044446 0.050437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390020 0.000000 3 C 2.435760 1.409547 0.000000 4 C 2.818543 2.431267 1.402295 0.000000 5 C 2.416070 2.781314 2.424083 1.414245 0.000000 6 C 1.402369 2.413722 2.807717 2.441619 1.389403 7 H 1.088190 2.157061 3.423640 3.906731 3.400652 8 H 2.150237 1.090067 2.163483 3.414972 3.871382 9 H 3.404428 3.871188 3.408218 2.164079 1.089874 10 H 2.160256 3.399033 3.896660 3.429154 2.155968 11 O 4.916931 3.750560 2.482975 2.907198 4.320352 12 O 6.681800 5.934840 4.529735 3.902677 4.983556 13 C 3.771720 2.474682 1.499198 2.559365 3.832047 14 C 4.297304 3.821417 2.548770 1.481150 2.468978 15 H 4.771010 4.443954 3.270459 2.137231 2.760936 16 H 4.779195 4.466119 3.295682 2.140713 2.741674 17 H 4.102212 2.781065 2.163395 3.290796 4.467203 18 H 4.113772 2.795358 2.164451 3.281783 4.462477 19 S 5.524540 4.632344 3.225113 2.903242 4.197911 6 7 8 9 10 6 C 0.000000 7 H 2.160973 0.000000 8 H 3.402171 2.483443 0.000000 9 H 2.150899 4.300907 4.961254 0.000000 10 H 1.088944 2.483853 4.299202 2.483426 0.000000 11 O 5.145463 5.874565 4.059398 4.967533 6.212955 12 O 6.275838 7.762634 6.595866 4.997109 7.138868 13 C 4.304330 4.631698 2.642957 4.717134 5.392954 14 C 3.763299 5.385193 4.706777 2.640922 4.624842 15 H 4.078511 5.833911 5.358815 2.661171 4.815936 16 H 4.069160 5.842814 5.388359 2.619154 4.798262 17 H 4.793186 4.838507 2.676026 5.381329 5.857510 18 H 4.796824 4.854273 2.699537 5.372672 5.861509 19 S 5.344687 6.580878 5.213042 4.508544 6.313829 11 12 13 14 15 11 O 0.000000 12 O 2.972517 0.000000 13 C 1.428203 4.219789 0.000000 14 C 2.664071 2.518642 3.068338 0.000000 15 H 3.380464 2.634651 3.829016 1.112224 0.000000 16 H 3.403214 2.683020 3.867864 1.111706 1.762396 17 H 2.017390 4.844842 1.112395 3.835236 4.735726 18 H 2.026218 4.794067 1.111681 3.812799 4.355256 19 S 1.576434 1.439976 2.784267 1.873238 2.422294 16 17 18 19 16 H 0.000000 17 H 4.431966 0.000000 18 H 4.748106 1.806335 0.000000 19 S 2.416187 3.424948 3.423207 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 3.275582 0.242328 -0.005059 2 6 0 2.238811 1.168178 -0.013112 3 6 0 0.893080 0.748876 -0.009390 4 6 0 0.592449 -0.620770 0.001634 5 6 0 1.657192 -1.551546 0.009917 6 6 0 2.980661 -1.128626 0.006947 7 1 0 4.312215 0.573298 -0.008082 8 1 0 2.466010 2.234265 -0.022435 9 1 0 1.427929 -2.617002 0.018085 10 1 0 3.791652 -1.855299 0.013301 11 8 0 -1.504918 1.392336 0.017631 12 8 0 -3.293057 -0.980859 -0.062135 13 6 0 -0.145801 1.829732 -0.017715 14 6 0 -0.782379 -1.171804 -0.002189 15 1 0 -0.936929 -1.811593 -0.898753 16 1 0 -0.930753 -1.853790 0.863126 17 1 0 -0.042983 2.488339 0.872840 18 1 0 -0.065657 2.455486 -0.933053 19 16 0 -2.243454 -0.000233 0.039051 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3636572 0.6594347 0.5191235 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6101477403 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: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\exo pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000023 -0.000033 -0.000632 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.450939197917E-01 A.U. after 16 cycles NFock= 15 Conv=0.33D-08 -V/T= 0.9987 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001042967 -0.000030217 0.000003767 2 6 0.001380498 0.000018178 0.000094189 3 6 -0.000045847 0.001929294 -0.000040734 4 6 0.001947431 -0.001623891 -0.000027732 5 6 0.001071228 0.001587729 0.000113650 6 6 -0.000455403 -0.000920071 -0.000008440 7 1 0.000340897 -0.000131188 -0.000006999 8 1 -0.000343508 -0.000025488 0.000002500 9 1 -0.000312069 -0.000429225 0.000003571 10 1 0.000044712 0.000391551 0.000003936 11 8 -0.001562386 -0.000629464 -0.000077217 12 8 -0.000121106 -0.004495250 -0.002341536 13 6 0.000573963 -0.003281521 -0.001296085 14 6 -0.001885521 0.002341713 -0.000406833 15 1 0.000029414 -0.000619141 0.001729926 16 1 0.000037161 -0.000815659 -0.001635969 17 1 -0.000117979 0.000868737 -0.000734254 18 1 -0.000328911 0.000906502 0.000666225 19 16 0.000790392 0.004957411 0.003958037 ------------------------------------------------------------------- Cartesian Forces: Max 0.004957411 RMS 0.001447214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004307777 RMS 0.000721642 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -2.11D-04 DEPred=-1.37D-04 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 2.1872D+00 3.0708D-01 Trust test= 1.55D+00 RLast= 1.02D-01 DXMaxT set to 1.30D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00701 0.01815 0.01823 0.01840 0.02018 Eigenvalues --- 0.02020 0.02124 0.02155 0.02201 0.02290 Eigenvalues --- 0.02667 0.04397 0.05458 0.06444 0.07861 Eigenvalues --- 0.07927 0.09296 0.12489 0.12565 0.13246 Eigenvalues --- 0.14117 0.16000 0.16002 0.16045 0.16494 Eigenvalues --- 0.22001 0.22614 0.23783 0.24515 0.24635 Eigenvalues --- 0.26214 0.33651 0.33685 0.33730 0.33868 Eigenvalues --- 0.37110 0.37225 0.37230 0.39286 0.39957 Eigenvalues --- 0.40806 0.41890 0.42518 0.44436 0.47470 Eigenvalues --- 0.48454 0.52628 0.56916 0.62877 0.72296 Eigenvalues --- 1.30971 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-9.15076413D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.40195 -1.61900 0.21705 Iteration 1 RMS(Cart)= 0.01632137 RMS(Int)= 0.00123567 Iteration 2 RMS(Cart)= 0.00087773 RMS(Int)= 0.00063532 Iteration 3 RMS(Cart)= 0.00000809 RMS(Int)= 0.00063529 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00063529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62676 0.00061 -0.00010 0.00076 0.00067 2.62742 R2 2.65009 -0.00006 -0.00099 0.00099 0.00003 2.65013 R3 2.05638 -0.00006 -0.00032 0.00010 -0.00023 2.05615 R4 2.66366 -0.00006 0.00045 0.00014 0.00056 2.66421 R5 2.05993 -0.00015 0.00020 -0.00002 0.00019 2.06011 R6 2.64995 -0.00073 0.00053 0.00039 0.00047 2.65043 R7 2.83307 -0.00098 -0.00285 -0.00075 -0.00400 2.82908 R8 2.67254 -0.00026 -0.00011 -0.00059 -0.00070 2.67184 R9 2.79897 -0.00019 -0.00047 0.00032 -0.00023 2.79874 R10 2.62559 0.00070 0.00001 0.00078 0.00082 2.62641 R11 2.05956 -0.00022 0.00035 -0.00014 0.00021 2.05977 R12 2.05781 -0.00004 -0.00044 0.00007 -0.00037 2.05744 R13 2.69891 -0.00040 0.00530 0.00266 0.00797 2.70688 R14 2.97903 0.00074 -0.03388 -0.01227 -0.04582 2.93321 R15 2.72116 -0.00431 0.00865 0.00071 0.00937 2.73053 R16 2.10212 -0.00106 0.00066 -0.00100 -0.00033 2.10179 R17 2.10077 -0.00108 -0.00001 -0.00132 -0.00133 2.09945 R18 2.10180 -0.00173 0.00247 -0.00106 0.00141 2.10321 R19 2.10082 -0.00173 0.00166 -0.00128 0.00038 2.10120 R20 3.53991 0.00030 0.00622 0.00218 0.00879 3.54870 A1 2.08787 -0.00028 0.00060 -0.00026 0.00030 2.08817 A2 2.10358 -0.00023 0.00137 -0.00067 0.00071 2.10429 A3 2.09174 0.00051 -0.00197 0.00094 -0.00101 2.09072 A4 2.11057 0.00006 -0.00011 -0.00005 -0.00025 2.11033 A5 2.08979 -0.00035 0.00008 -0.00057 -0.00044 2.08935 A6 2.08282 0.00029 0.00003 0.00062 0.00069 2.08351 A7 2.08892 0.00022 -0.00085 0.00011 -0.00057 2.08834 A8 2.03432 -0.00078 -0.00093 -0.00122 -0.00180 2.03252 A9 2.15995 0.00056 0.00178 0.00110 0.00237 2.16232 A10 2.07312 0.00001 0.00079 0.00025 0.00105 2.07417 A11 2.16801 0.00137 -0.00358 0.00149 -0.00227 2.16574 A12 2.04204 -0.00138 0.00277 -0.00175 0.00119 2.04322 A13 2.11390 0.00012 -0.00054 0.00001 -0.00057 2.11334 A14 2.07724 0.00044 -0.00106 0.00060 -0.00044 2.07680 A15 2.09204 -0.00056 0.00160 -0.00062 0.00101 2.09305 A16 2.09198 -0.00013 0.00011 -0.00006 0.00003 2.09202 A17 2.08955 0.00047 -0.00191 0.00089 -0.00102 2.08853 A18 2.10165 -0.00034 0.00180 -0.00082 0.00098 2.10263 A19 2.36985 0.00125 0.00567 0.00477 0.01150 2.38135 A20 2.02473 -0.00152 -0.00361 -0.00487 -0.00867 2.01605 A21 1.93730 0.00058 0.00298 0.00227 0.00505 1.94235 A22 1.93953 0.00044 0.00386 0.00236 0.00647 1.94600 A23 1.82293 0.00009 -0.00341 -0.00259 -0.00600 1.81693 A24 1.83524 0.00035 0.00173 0.00151 0.00338 1.83862 A25 1.89573 0.00009 -0.00205 0.00131 -0.00079 1.89495 A26 1.92311 0.00022 -0.00317 -0.00023 -0.00405 1.91906 A27 1.92848 0.00034 -0.00021 0.00065 0.00066 1.92914 A28 2.08432 -0.00154 -0.00359 -0.00457 -0.00742 2.07690 A29 1.82969 -0.00049 0.00616 0.00042 0.00665 1.83634 A30 1.84329 0.00090 0.00260 0.00338 0.00597 1.84926 A31 1.83634 0.00069 -0.00025 0.00101 0.00026 1.83660 A32 2.79963 -0.00102 -0.01193 -0.01183 -0.02507 2.77457 A33 1.75868 -0.00013 0.00268 0.00144 0.00240 1.76107 A34 1.71233 0.00095 0.00133 0.00300 0.00041 1.71274 D1 0.00000 0.00001 -0.00012 -0.00011 -0.00020 -0.00021 D2 3.14158 0.00002 -0.00014 -0.00008 -0.00016 3.14142 D3 3.14150 0.00000 -0.00012 -0.00014 -0.00027 3.14123 D4 -0.00010 0.00001 -0.00014 -0.00011 -0.00023 -0.00033 D5 0.00065 0.00000 0.00069 0.00031 0.00097 0.00162 D6 -3.14156 -0.00001 0.00044 0.00015 0.00055 -3.14101 D7 -3.14085 0.00001 0.00069 0.00034 0.00104 -3.13981 D8 0.00012 0.00000 0.00044 0.00018 0.00062 0.00074 D9 -0.00079 0.00000 -0.00090 -0.00028 -0.00115 -0.00194 D10 3.14078 0.00004 -0.00112 -0.00011 -0.00113 3.13965 D11 3.14081 -0.00001 -0.00089 -0.00032 -0.00120 3.13961 D12 -0.00080 0.00003 -0.00111 -0.00015 -0.00118 -0.00198 D13 0.00092 -0.00002 0.00134 0.00047 0.00171 0.00263 D14 -3.13457 0.00004 0.00426 0.00227 0.00662 -3.12794 D15 -3.14065 -0.00006 0.00158 0.00028 0.00169 -3.13896 D16 0.00704 0.00000 0.00450 0.00208 0.00660 0.01364 D17 -3.11707 0.00016 0.01264 0.01066 0.02345 -3.09362 D18 -1.04035 -0.00036 0.00788 0.00553 0.01329 -1.02706 D19 1.07136 0.00045 0.00992 0.01034 0.02022 1.09158 D20 0.02451 0.00020 0.01241 0.01084 0.02347 0.04798 D21 2.10122 -0.00032 0.00765 0.00571 0.01331 2.11453 D22 -2.07025 0.00049 0.00969 0.01052 0.02024 -2.05000 D23 -0.00028 0.00002 -0.00079 -0.00028 -0.00096 -0.00124 D24 -3.14116 0.00002 -0.00048 -0.00006 -0.00046 3.14157 D25 3.13565 -0.00002 -0.00352 -0.00193 -0.00554 3.13011 D26 -0.00524 -0.00003 -0.00321 -0.00171 -0.00504 -0.01027 D27 2.09915 -0.00003 -0.01914 -0.01272 -0.03219 2.06696 D28 -2.17029 -0.00030 -0.01363 -0.01196 -0.02609 -2.19638 D29 -0.03800 -0.00026 -0.01704 -0.01360 -0.03102 -0.06902 D30 -1.03644 0.00002 -0.01626 -0.01096 -0.02735 -1.06379 D31 0.97731 -0.00025 -0.01075 -0.01020 -0.02126 0.95605 D32 3.10960 -0.00021 -0.01416 -0.01184 -0.02619 3.08341 D33 -0.00051 -0.00001 -0.00023 -0.00011 -0.00039 -0.00090 D34 -3.14148 -0.00001 0.00002 0.00005 0.00004 -3.14144 D35 3.14036 0.00000 -0.00054 -0.00034 -0.00090 3.13947 D36 -0.00061 0.00000 -0.00029 -0.00017 -0.00047 -0.00107 D37 -0.02421 -0.00009 -0.01790 -0.01271 -0.03108 -0.05529 D38 -2.16241 0.00004 -0.01692 -0.01067 -0.02780 -2.19022 D39 2.12609 -0.00024 -0.01393 -0.01166 -0.02581 2.10028 D40 -2.86971 0.00176 0.10116 0.07891 0.17777 -2.69194 D41 -0.00347 -0.00013 0.00575 0.00202 0.00786 0.00439 D42 0.03341 0.00027 0.01181 0.01098 0.02324 0.05664 D43 3.08278 -0.00063 -0.02201 -0.01730 -0.04130 3.04147 D44 -2.14261 0.00030 0.01646 0.01166 0.02892 -2.11369 D45 0.90676 -0.00060 -0.01736 -0.01662 -0.03562 0.87114 D46 2.21063 0.00022 0.00869 0.00945 0.01903 2.22966 D47 -1.02319 -0.00068 -0.02512 -0.01884 -0.04550 -1.06869 Item Value Threshold Converged? Maximum Force 0.004308 0.000450 NO RMS Force 0.000722 0.000300 NO Maximum Displacement 0.074579 0.001800 NO RMS Displacement 0.016476 0.001200 NO Predicted change in Energy=-2.072139D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.559602 -1.811937 -0.002598 2 6 0 -3.169239 -1.810552 -0.007637 3 6 0 -2.446131 -0.600301 0.000038 4 6 0 -3.136552 0.620494 0.010567 5 6 0 -4.550323 0.604454 0.016482 6 6 0 -5.254396 -0.593834 0.010548 7 1 0 -5.112027 -2.749318 -0.008913 8 1 0 -2.628014 -2.756827 -0.017694 9 1 0 -5.089376 1.551776 0.024693 10 1 0 -6.343134 -0.594530 0.015049 11 8 0 -0.239122 0.524428 0.066149 12 8 0 -0.456131 3.459195 -0.088905 13 6 0 -0.953467 -0.715189 -0.003762 14 6 0 -2.477646 1.946854 0.002499 15 1 0 -2.767375 2.509324 -0.913134 16 1 0 -2.838475 2.566720 0.852149 17 1 0 -0.590264 -1.287375 0.878120 18 1 0 -0.585931 -1.214734 -0.925524 19 16 0 -0.603769 2.032988 0.089902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390373 0.000000 3 C 2.436151 1.409842 0.000000 4 C 2.818149 2.431334 1.402545 0.000000 5 C 2.416484 2.782127 2.424733 1.413874 0.000000 6 C 1.402386 2.414252 2.808292 2.441281 1.389837 7 H 1.088070 2.157709 3.424231 3.906215 3.400580 8 H 2.150367 1.090166 2.164256 3.415510 3.872292 9 H 3.405285 3.872108 3.408634 2.163563 1.089984 10 H 2.159485 3.398946 3.897037 3.429063 2.156789 11 O 4.912217 3.747421 2.477957 2.899555 4.312230 12 O 6.680625 5.927714 4.521893 3.905480 4.992300 13 C 3.769226 2.471736 1.497083 2.559319 3.831349 14 C 4.296868 3.820537 2.547350 1.481031 2.469458 15 H 4.765968 4.432014 3.256815 2.134759 2.769769 16 H 4.781789 4.473158 3.303036 2.141239 2.734822 17 H 4.099570 2.776579 2.165027 3.297908 4.472528 18 H 4.122924 2.805529 2.166688 3.278719 4.462424 19 S 5.517302 4.622115 3.215055 2.901107 4.197784 6 7 8 9 10 6 C 0.000000 7 H 2.160269 0.000000 8 H 3.402531 2.484039 0.000000 9 H 2.151992 4.301285 4.962273 0.000000 10 H 1.088748 2.481796 4.298688 2.485685 0.000000 11 O 5.138733 5.870967 4.059615 4.958037 6.205936 12 O 6.281742 7.760760 6.584913 5.011798 7.148448 13 C 4.302664 4.629398 2.640566 4.716533 5.391050 14 C 3.763708 5.384619 4.706127 2.641536 4.626098 15 H 4.082653 5.828236 5.343555 2.681065 4.825090 16 H 4.066210 5.845573 5.398247 2.604103 4.793420 17 H 4.794560 4.834299 2.667246 5.388054 5.858365 18 H 4.801699 4.866278 2.715199 5.370056 5.866406 19 S 5.341799 6.573021 5.201103 4.511816 6.312667 11 12 13 14 15 11 O 0.000000 12 O 2.946862 0.000000 13 C 1.432420 4.204768 0.000000 14 C 2.652987 2.526273 3.067512 0.000000 15 H 3.360189 2.631246 3.809817 1.112969 0.000000 16 H 3.397851 2.712500 3.880304 1.111906 1.767646 17 H 2.016241 4.845932 1.112218 3.845668 4.728988 18 H 2.031841 4.749989 1.110979 3.799402 4.315954 19 S 1.552188 1.444934 2.771920 1.877891 2.431906 16 17 18 19 16 H 0.000000 17 H 4.461970 0.000000 18 H 4.746943 1.805111 0.000000 19 S 2.420702 3.412665 3.402809 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 3.273250 0.251514 -0.008635 2 6 0 2.232267 1.173068 -0.023797 3 6 0 0.888165 0.747623 -0.017452 4 6 0 0.594468 -0.623687 0.002079 5 6 0 1.662684 -1.549805 0.018240 6 6 0 2.984601 -1.120665 0.013536 7 1 0 4.308583 0.586108 -0.013976 8 1 0 2.455395 2.240019 -0.040877 9 1 0 1.437243 -2.616111 0.033460 10 1 0 3.799494 -1.842584 0.025965 11 8 0 -1.509427 1.371277 0.036241 12 8 0 -3.294146 -0.969248 -0.107677 13 6 0 -0.152188 1.824051 -0.032498 14 6 0 -0.778606 -1.178707 -0.006472 15 1 0 -0.932125 -1.798386 -0.918135 16 1 0 -0.922833 -1.875672 0.847796 17 1 0 -0.047075 2.499510 0.844848 18 1 0 -0.092589 2.434936 -0.958534 19 16 0 -2.237834 0.000974 0.067559 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3766174 0.6597582 0.5202357 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7913564438 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: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\exo pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000098 -0.000080 -0.000874 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.454782486227E-01 A.U. after 16 cycles NFock= 15 Conv=0.86D-08 -V/T= 0.9987 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000771818 0.000108910 0.000000944 2 6 0.000944651 0.000119786 0.000177908 3 6 -0.001281929 0.000831422 -0.000092610 4 6 0.002396609 -0.001483097 -0.000034365 5 6 0.000747660 0.001160498 0.000206031 6 6 -0.000132354 -0.000677015 -0.000006910 7 1 0.000408012 -0.000229783 -0.000008351 8 1 -0.000361562 0.000069812 0.000012084 9 1 -0.000345459 -0.000535081 -0.000004035 10 1 -0.000048142 0.000517212 0.000002199 11 8 0.000785505 -0.010252809 -0.000233021 12 8 -0.000679470 -0.008355572 -0.003285953 13 6 0.002035452 -0.002419667 -0.002128757 14 6 -0.001391575 0.002556361 -0.000697086 15 1 0.000496193 -0.000431792 0.002466587 16 1 0.000453883 -0.000802059 -0.002226897 17 1 -0.000247123 0.000896976 -0.000685571 18 1 -0.000575671 0.000975016 0.000574097 19 16 -0.002432862 0.017950882 0.005963706 ------------------------------------------------------------------- Cartesian Forces: Max 0.017950882 RMS 0.003256929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009757902 RMS 0.001452150 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 5 6 7 8 9 10 11 DE= -3.84D-04 DEPred=-2.07D-04 R= 1.85D+00 TightC=F SS= 1.41D+00 RLast= 2.27D-01 DXNew= 2.1872D+00 6.7972D-01 Trust test= 1.85D+00 RLast= 2.27D-01 DXMaxT set to 1.30D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00197 0.01816 0.01822 0.01838 0.02017 Eigenvalues --- 0.02020 0.02124 0.02156 0.02201 0.02290 Eigenvalues --- 0.02678 0.04402 0.05487 0.06492 0.07611 Eigenvalues --- 0.07955 0.09687 0.12466 0.12528 0.13208 Eigenvalues --- 0.14062 0.16000 0.16005 0.16046 0.16425 Eigenvalues --- 0.22001 0.22616 0.23323 0.24542 0.24592 Eigenvalues --- 0.25288 0.33651 0.33685 0.33743 0.33854 Eigenvalues --- 0.37103 0.37228 0.37231 0.39357 0.39893 Eigenvalues --- 0.40691 0.41359 0.42548 0.44582 0.47397 Eigenvalues --- 0.48456 0.51411 0.56795 0.63083 1.02543 Eigenvalues --- 2.18671 RFO step: Lambda=-5.32001003D-04 EMin= 1.97166122D-03 Quartic linear search produced a step of 1.33015. Iteration 1 RMS(Cart)= 0.03614714 RMS(Int)= 0.02200600 Iteration 2 RMS(Cart)= 0.01687491 RMS(Int)= 0.00400539 Iteration 3 RMS(Cart)= 0.00137435 RMS(Int)= 0.00381022 Iteration 4 RMS(Cart)= 0.00002882 RMS(Int)= 0.00381016 Iteration 5 RMS(Cart)= 0.00000059 RMS(Int)= 0.00381016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62742 0.00020 0.00089 0.00074 0.00165 2.62907 R2 2.65013 -0.00016 0.00004 -0.00097 -0.00074 2.64938 R3 2.05615 -0.00001 -0.00030 -0.00037 -0.00068 2.05548 R4 2.66421 -0.00018 0.00074 0.00009 0.00066 2.66488 R5 2.06011 -0.00024 0.00025 -0.00010 0.00015 2.06026 R6 2.65043 0.00000 0.00063 0.00017 -0.00214 2.64828 R7 2.82908 0.00022 -0.00532 -0.00206 -0.00993 2.81914 R8 2.67184 -0.00006 -0.00093 -0.00053 -0.00148 2.67036 R9 2.79874 0.00047 -0.00030 0.00130 0.00040 2.79915 R10 2.62641 0.00024 0.00109 0.00092 0.00218 2.62859 R11 2.05977 -0.00029 0.00028 -0.00012 0.00015 2.05993 R12 2.05744 0.00005 -0.00049 -0.00043 -0.00093 2.05651 R13 2.70688 -0.00105 0.01060 0.00658 0.01729 2.72417 R14 2.93321 0.00976 -0.06095 -0.03149 -0.09019 2.84302 R15 2.73053 -0.00791 0.01246 0.00500 0.01746 2.74799 R16 2.10179 -0.00109 -0.00045 -0.00133 -0.00177 2.10002 R17 2.09945 -0.00111 -0.00177 -0.00225 -0.00401 2.09543 R18 2.10321 -0.00238 0.00187 -0.00011 0.00176 2.10497 R19 2.10120 -0.00230 0.00050 -0.00087 -0.00037 2.10083 R20 3.54870 -0.00121 0.01170 0.00334 0.01770 3.56640 A1 2.08817 -0.00027 0.00040 0.00000 0.00018 2.08835 A2 2.10429 -0.00034 0.00095 -0.00023 0.00082 2.10511 A3 2.09072 0.00062 -0.00135 0.00023 -0.00100 2.08972 A4 2.11033 0.00022 -0.00033 0.00015 -0.00076 2.10957 A5 2.08935 -0.00040 -0.00058 -0.00116 -0.00145 2.08790 A6 2.08351 0.00018 0.00092 0.00101 0.00221 2.08572 A7 2.08834 0.00018 -0.00076 -0.00042 -0.00015 2.08820 A8 2.03252 -0.00077 -0.00239 -0.00203 -0.00219 2.03033 A9 2.16232 0.00059 0.00316 0.00244 0.00233 2.16465 A10 2.07417 -0.00043 0.00140 0.00037 0.00188 2.07605 A11 2.16574 0.00230 -0.00302 0.00058 -0.00380 2.16195 A12 2.04322 -0.00187 0.00158 -0.00100 0.00172 2.04494 A13 2.11334 0.00037 -0.00075 -0.00010 -0.00114 2.11219 A14 2.07680 0.00040 -0.00058 0.00095 0.00051 2.07731 A15 2.09305 -0.00076 0.00134 -0.00085 0.00063 2.09368 A16 2.09202 -0.00006 0.00005 0.00000 -0.00002 2.09200 A17 2.08853 0.00056 -0.00135 0.00021 -0.00110 2.08743 A18 2.10263 -0.00050 0.00130 -0.00021 0.00113 2.10376 A19 2.38135 -0.00019 0.01529 0.00922 0.03187 2.41321 A20 2.01605 -0.00132 -0.01154 -0.00975 -0.02252 1.99353 A21 1.94235 0.00043 0.00671 0.00467 0.00982 1.95217 A22 1.94600 0.00019 0.00860 0.00589 0.01624 1.96223 A23 1.81693 0.00001 -0.00798 -0.00653 -0.01406 1.80287 A24 1.83862 0.00048 0.00450 0.00379 0.00873 1.84736 A25 1.89495 0.00027 -0.00104 0.00158 0.00029 1.89524 A26 1.91906 0.00045 -0.00538 -0.00306 -0.01176 1.90729 A27 1.92914 0.00070 0.00088 0.00101 0.00243 1.93157 A28 2.07690 -0.00119 -0.00987 -0.00879 -0.01361 2.06329 A29 1.83634 -0.00069 0.00884 0.00271 0.01199 1.84834 A30 1.84926 0.00055 0.00794 0.00755 0.01480 1.86405 A31 1.83660 0.00018 0.00034 0.00220 -0.00013 1.83647 A32 2.77457 -0.00183 -0.03334 -0.04017 -0.07819 2.69638 A33 1.76107 -0.00023 0.00319 0.00338 -0.00500 1.75608 A34 1.71274 0.00141 0.00055 0.00733 -0.01969 1.69305 D1 -0.00021 0.00002 -0.00027 0.00005 -0.00013 -0.00034 D2 3.14142 0.00004 -0.00021 0.00016 0.00018 -3.14158 D3 3.14123 -0.00001 -0.00036 -0.00030 -0.00072 3.14050 D4 -0.00033 0.00001 -0.00030 -0.00018 -0.00041 -0.00074 D5 0.00162 -0.00002 0.00129 0.00053 0.00168 0.00330 D6 -3.14101 -0.00003 0.00073 -0.00003 0.00054 -3.14047 D7 -3.13981 0.00001 0.00138 0.00087 0.00227 -3.13755 D8 0.00074 0.00000 0.00082 0.00031 0.00113 0.00187 D9 -0.00194 0.00001 -0.00153 -0.00056 -0.00184 -0.00379 D10 3.13965 0.00010 -0.00151 0.00008 -0.00112 3.13854 D11 3.13961 -0.00001 -0.00160 -0.00067 -0.00215 3.13746 D12 -0.00198 0.00008 -0.00157 -0.00004 -0.00143 -0.00340 D13 0.00263 -0.00005 0.00228 0.00049 0.00224 0.00487 D14 -3.12794 0.00008 0.00881 0.00658 0.01560 -3.11234 D15 -3.13896 -0.00015 0.00225 -0.00019 0.00145 -3.13752 D16 0.01364 -0.00002 0.00878 0.00589 0.01482 0.02846 D17 -3.09362 0.00030 0.03119 0.02439 0.05600 -3.03761 D18 -1.02706 -0.00029 0.01768 0.01251 0.02939 -0.99768 D19 1.09158 0.00048 0.02690 0.02190 0.04850 1.14008 D20 0.04798 0.00039 0.03122 0.02506 0.05677 0.10475 D21 2.11453 -0.00020 0.01771 0.01318 0.03015 2.14468 D22 -2.05000 0.00057 0.02693 0.02257 0.04926 -2.00074 D23 -0.00124 0.00006 -0.00128 0.00008 -0.00070 -0.00195 D24 3.14157 0.00004 -0.00061 0.00057 0.00033 -3.14129 D25 3.13011 -0.00004 -0.00737 -0.00557 -0.01321 3.11689 D26 -0.01027 -0.00005 -0.00670 -0.00508 -0.01218 -0.02245 D27 2.06696 -0.00029 -0.04281 -0.03182 -0.07575 1.99121 D28 -2.19638 -0.00045 -0.03471 -0.02974 -0.06673 -2.26311 D29 -0.06902 -0.00051 -0.04126 -0.03270 -0.07537 -0.14438 D30 -1.06379 -0.00017 -0.03639 -0.02584 -0.06260 -1.12640 D31 0.95605 -0.00033 -0.02828 -0.02376 -0.05358 0.90247 D32 3.08341 -0.00039 -0.03483 -0.02672 -0.06222 3.02119 D33 -0.00090 -0.00002 -0.00051 -0.00060 -0.00127 -0.00217 D34 -3.14144 -0.00002 0.00005 -0.00003 -0.00012 -3.14156 D35 3.13947 -0.00001 -0.00119 -0.00109 -0.00231 3.13716 D36 -0.00107 0.00000 -0.00062 -0.00053 -0.00116 -0.00223 D37 -0.05529 -0.00013 -0.04134 -0.03088 -0.07571 -0.13100 D38 -2.19022 0.00011 -0.03698 -0.02619 -0.06510 -2.25532 D39 2.10028 -0.00038 -0.03433 -0.02676 -0.06302 2.03727 D40 -2.69194 0.00280 0.23647 0.17303 0.39503 -2.29691 D41 0.00439 -0.00028 0.01046 0.00575 0.01851 0.02291 D42 0.05664 0.00050 0.03091 0.02590 0.05773 0.11437 D43 3.04147 -0.00130 -0.05494 -0.04619 -0.10888 2.93260 D44 -2.11369 0.00028 0.03847 0.02986 0.07076 -2.04293 D45 0.87114 -0.00152 -0.04738 -0.04222 -0.09585 0.77529 D46 2.22966 0.00075 0.02532 0.02290 0.05132 2.28098 D47 -1.06869 -0.00105 -0.06053 -0.04919 -0.11529 -1.18398 Item Value Threshold Converged? Maximum Force 0.009758 0.000450 NO RMS Force 0.001452 0.000300 NO Maximum Displacement 0.188617 0.001800 NO RMS Displacement 0.040215 0.001200 NO Predicted change in Energy=-4.459082D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.558020 -1.811341 -0.006362 2 6 0 -3.166818 -1.807291 -0.016414 3 6 0 -2.446661 -0.594963 0.000270 4 6 0 -3.139842 0.622801 0.022724 5 6 0 -4.552782 0.605438 0.034144 6 6 0 -5.255033 -0.595198 0.021120 7 1 0 -5.109327 -2.748882 -0.020324 8 1 0 -2.625225 -2.753257 -0.037794 9 1 0 -5.093161 1.551978 0.051321 10 1 0 -6.343246 -0.599391 0.030027 11 8 0 -0.269036 0.547445 0.145495 12 8 0 -0.436208 3.409471 -0.182925 13 6 0 -0.959208 -0.708763 -0.008526 14 6 0 -2.479895 1.948794 0.005509 15 1 0 -2.728266 2.470900 -0.946589 16 1 0 -2.875568 2.594662 0.819267 17 1 0 -0.585491 -1.312231 0.846522 18 1 0 -0.574411 -1.152293 -0.949149 19 16 0 -0.602774 2.013756 0.189714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391244 0.000000 3 C 2.436690 1.410193 0.000000 4 C 2.817289 2.430556 1.401411 0.000000 5 C 2.417124 2.782932 2.424429 1.413092 0.000000 6 C 1.401994 2.414792 2.808449 2.440810 1.390989 7 H 1.087713 2.158692 3.424849 3.904993 3.400614 8 H 2.150323 1.090244 2.166003 3.415591 3.873175 9 H 3.406114 3.872992 3.408214 2.163248 1.090066 10 H 2.158050 3.398658 3.896702 3.428645 2.158100 11 O 4.897174 3.737397 2.463379 2.874418 4.285585 12 O 6.654125 5.890548 4.484525 3.888118 4.985569 13 C 3.763925 2.465840 1.491826 2.555231 3.826580 14 C 4.296202 3.818444 2.543979 1.481244 2.470280 15 H 4.750749 4.400054 3.221081 2.127072 2.787588 16 H 4.788023 4.490031 3.320907 2.143025 2.717807 17 H 4.093593 2.766404 2.166695 3.308731 4.480715 18 H 4.146364 2.831888 2.171942 3.267558 4.459138 19 S 5.505795 4.606214 3.200190 2.898164 4.196441 6 7 8 9 10 6 C 0.000000 7 H 2.159006 0.000000 8 H 3.402437 2.484167 0.000000 9 H 2.153480 4.301487 4.963235 0.000000 10 H 1.088258 2.478992 4.297374 2.488283 0.000000 11 O 5.116763 5.858472 4.059539 4.928502 6.182604 12 O 6.268977 7.732386 6.541566 5.019200 7.142088 13 C 4.297428 4.624469 2.637504 4.712123 5.385287 14 C 3.764774 5.383562 4.704496 2.643619 4.628102 15 H 4.089250 5.811502 5.303617 2.726348 4.842371 16 H 4.058829 5.852184 5.421943 2.568005 4.780133 17 H 4.795836 4.824985 2.649356 5.399549 5.858887 18 H 4.812483 4.896660 2.756718 5.360329 5.877410 19 S 5.336531 6.560172 5.183289 4.516189 6.309283 11 12 13 14 15 11 O 0.000000 12 O 2.885654 0.000000 13 C 1.441568 4.154973 0.000000 14 C 2.621311 2.519076 3.061911 0.000000 15 H 3.307588 2.591838 3.757631 1.113900 0.000000 16 H 3.382170 2.760213 3.907722 1.111712 1.776306 17 H 2.012456 4.834927 1.111280 3.863982 4.703064 18 H 2.044654 4.627731 1.108855 3.762842 4.215048 19 S 1.504461 1.454175 2.752899 1.887256 2.453137 16 17 18 19 16 H 0.000000 17 H 4.528687 0.000000 18 H 4.739440 1.802813 0.000000 19 S 2.428864 3.390263 3.364770 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 3.266477 0.269320 -0.017797 2 6 0 2.217634 1.182816 -0.049624 3 6 0 0.876912 0.745851 -0.036593 4 6 0 0.595463 -0.626395 0.004389 5 6 0 1.669417 -1.544182 0.037840 6 6 0 2.988939 -1.104156 0.028263 7 1 0 4.299094 0.610929 -0.029021 8 1 0 2.433946 2.250785 -0.085445 9 1 0 1.451847 -2.611847 0.069445 10 1 0 3.810024 -1.817916 0.054196 11 8 0 -1.514795 1.323763 0.081679 12 8 0 -3.272824 -0.943754 -0.226051 13 6 0 -0.166655 1.811418 -0.069415 14 6 0 -0.774632 -1.189028 -0.014815 15 1 0 -0.924677 -1.759684 -0.959597 16 1 0 -0.908950 -1.923219 0.809094 17 1 0 -0.056514 2.524394 0.775853 18 1 0 -0.156543 2.384361 -1.018727 19 16 0 -2.230538 0.001767 0.140356 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4004419 0.6621272 0.5242979 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 338.3906994841 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: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\exo pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000454 -0.000137 -0.001905 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.460457105994E-01 A.U. after 17 cycles NFock= 16 Conv=0.59D-08 -V/T= 0.9987 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000163436 0.000070130 -0.000017077 2 6 -0.000250637 -0.000015938 0.000394591 3 6 -0.003618054 -0.002390347 -0.000499700 4 6 0.002307748 0.000314705 -0.000089860 5 6 -0.000378384 0.000008397 0.000516865 6 6 0.000476408 0.000390157 0.000004141 7 1 0.000455731 -0.000446353 -0.000012089 8 1 -0.000307602 0.000245770 0.000028982 9 1 -0.000329463 -0.000624732 -0.000017775 10 1 -0.000297731 0.000697837 0.000000744 11 8 0.008871416 -0.034547424 -0.000124300 12 8 0.001544651 -0.013140627 -0.003267975 13 6 0.005425717 0.000813294 -0.003376426 14 6 -0.001043136 0.001524053 0.000080761 15 1 0.001655883 0.000384689 0.003558831 16 1 0.001103434 -0.000731861 -0.003145539 17 1 -0.000259325 0.000670582 -0.000343676 18 1 -0.000972150 0.001164161 0.000122963 19 16 -0.014547941 0.045613507 0.006186538 ------------------------------------------------------------------- Cartesian Forces: Max 0.045613507 RMS 0.008261862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032230584 RMS 0.003751820 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= -5.67D-04 DEPred=-4.46D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 5.24D-01 DXNew= 2.1872D+00 1.5718D+00 Trust test= 1.27D+00 RLast= 5.24D-01 DXMaxT set to 1.57D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00270 0.01816 0.01825 0.01840 0.02018 Eigenvalues --- 0.02020 0.02124 0.02156 0.02201 0.02291 Eigenvalues --- 0.02883 0.04405 0.05565 0.06609 0.07476 Eigenvalues --- 0.07953 0.09622 0.12393 0.12466 0.13098 Eigenvalues --- 0.13959 0.16000 0.16005 0.16047 0.16403 Eigenvalues --- 0.22001 0.22611 0.23390 0.24534 0.24638 Eigenvalues --- 0.25373 0.33651 0.33685 0.33743 0.33851 Eigenvalues --- 0.37071 0.37228 0.37231 0.39382 0.39890 Eigenvalues --- 0.40675 0.41284 0.42500 0.44583 0.47399 Eigenvalues --- 0.48456 0.51165 0.56287 0.63047 1.10602 Eigenvalues --- 2.39264 RFO step: Lambda=-1.02473935D-03 EMin= 2.69750580D-03 Quartic linear search produced a step of -0.10482. Iteration 1 RMS(Cart)= 0.02322288 RMS(Int)= 0.00145083 Iteration 2 RMS(Cart)= 0.00131429 RMS(Int)= 0.00042850 Iteration 3 RMS(Cart)= 0.00000495 RMS(Int)= 0.00042847 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00042847 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62907 -0.00064 -0.00017 0.00180 0.00164 2.63071 R2 2.64938 0.00020 0.00008 -0.00067 -0.00056 2.64882 R3 2.05548 0.00015 0.00007 -0.00058 -0.00051 2.05497 R4 2.66488 -0.00012 -0.00007 0.00027 0.00018 2.66506 R5 2.06026 -0.00037 -0.00002 -0.00035 -0.00036 2.05990 R6 2.64828 0.00298 0.00022 -0.00062 -0.00066 2.64762 R7 2.81914 0.00369 0.00104 -0.00381 -0.00299 2.81616 R8 2.67036 0.00055 0.00015 -0.00119 -0.00104 2.66931 R9 2.79915 0.00169 -0.00004 0.00336 0.00325 2.80239 R10 2.62859 -0.00082 -0.00023 0.00218 0.00197 2.63056 R11 2.05993 -0.00038 -0.00002 -0.00060 -0.00061 2.05931 R12 2.05651 0.00030 0.00010 -0.00069 -0.00060 2.05591 R13 2.72417 -0.00324 -0.00181 0.00854 0.00672 2.73089 R14 2.84302 0.03223 0.00945 -0.03480 -0.02515 2.81787 R15 2.74799 -0.01160 -0.00183 0.00686 0.00503 2.75303 R16 2.10002 -0.00072 0.00019 -0.00286 -0.00267 2.09735 R17 2.09543 -0.00091 0.00042 -0.00434 -0.00392 2.09152 R18 2.10497 -0.00323 -0.00018 -0.00062 -0.00081 2.10416 R19 2.10083 -0.00312 0.00004 -0.00188 -0.00184 2.09899 R20 3.56640 -0.00345 -0.00186 -0.00115 -0.00275 3.56365 A1 2.08835 -0.00007 -0.00002 -0.00027 -0.00031 2.08805 A2 2.10511 -0.00060 -0.00009 -0.00145 -0.00153 2.10358 A3 2.08972 0.00067 0.00011 0.00172 0.00183 2.09155 A4 2.10957 0.00050 0.00008 -0.00017 -0.00015 2.10942 A5 2.08790 -0.00040 0.00015 -0.00256 -0.00237 2.08553 A6 2.08572 -0.00010 -0.00023 0.00273 0.00253 2.08824 A7 2.08820 -0.00013 0.00002 -0.00008 0.00003 2.08823 A8 2.03033 -0.00077 0.00023 -0.00305 -0.00258 2.02775 A9 2.16465 0.00090 -0.00024 0.00314 0.00255 2.16721 A10 2.07605 -0.00131 -0.00020 0.00093 0.00076 2.07681 A11 2.16195 0.00380 0.00040 0.00166 0.00184 2.16379 A12 2.04494 -0.00250 -0.00018 -0.00282 -0.00283 2.04211 A13 2.11219 0.00080 0.00012 -0.00051 -0.00043 2.11177 A14 2.07731 0.00022 -0.00005 0.00323 0.00320 2.08051 A15 2.09368 -0.00101 -0.00007 -0.00273 -0.00277 2.09090 A16 2.09200 0.00022 0.00000 0.00010 0.00009 2.09209 A17 2.08743 0.00061 0.00012 0.00162 0.00174 2.08917 A18 2.10376 -0.00083 -0.00012 -0.00172 -0.00183 2.10192 A19 2.41321 -0.00434 -0.00334 0.01682 0.01406 2.42727 A20 1.99353 -0.00042 0.00236 -0.01881 -0.01666 1.97687 A21 1.95217 -0.00009 -0.00103 0.00695 0.00567 1.95784 A22 1.96223 -0.00019 -0.00170 0.01218 0.01070 1.97293 A23 1.80287 -0.00045 0.00147 -0.00933 -0.00778 1.79509 A24 1.84736 0.00059 -0.00092 0.00424 0.00340 1.85075 A25 1.89524 0.00063 -0.00003 0.00364 0.00353 1.89877 A26 1.90729 0.00051 0.00123 -0.00839 -0.00755 1.89974 A27 1.93157 0.00171 -0.00025 0.00081 0.00077 1.93233 A28 2.06329 0.00000 0.00143 -0.01244 -0.01059 2.05270 A29 1.84834 -0.00098 -0.00126 0.00146 0.00019 1.84853 A30 1.86405 -0.00046 -0.00155 0.01253 0.01099 1.87504 A31 1.83647 -0.00100 0.00001 0.00809 0.00779 1.84426 A32 2.69638 -0.00630 0.00820 -0.07982 -0.07080 2.62558 A33 1.75608 -0.00016 0.00052 0.00010 -0.00047 1.75561 A34 1.69305 0.00407 0.00206 0.00489 0.00429 1.69734 D1 -0.00034 0.00008 0.00001 -0.00006 -0.00003 -0.00037 D2 -3.14158 0.00012 -0.00002 -0.00015 -0.00012 3.14148 D3 3.14050 -0.00001 0.00008 -0.00037 -0.00031 3.14020 D4 -0.00074 0.00004 0.00004 -0.00046 -0.00039 -0.00113 D5 0.00330 -0.00004 -0.00018 0.00087 0.00066 0.00397 D6 -3.14047 -0.00009 -0.00006 -0.00011 -0.00019 -3.14066 D7 -3.13755 0.00004 -0.00024 0.00117 0.00094 -3.13661 D8 0.00187 -0.00001 -0.00012 0.00020 0.00009 0.00195 D9 -0.00379 0.00003 0.00019 -0.00067 -0.00043 -0.00421 D10 3.13854 0.00025 0.00012 -0.00171 -0.00151 3.13702 D11 3.13746 -0.00001 0.00023 -0.00058 -0.00034 3.13712 D12 -0.00340 0.00021 0.00015 -0.00163 -0.00142 -0.00483 D13 0.00487 -0.00017 -0.00023 0.00058 0.00025 0.00512 D14 -3.11234 0.00038 -0.00164 0.01166 0.01004 -3.10230 D15 -3.13752 -0.00041 -0.00015 0.00171 0.00142 -3.13609 D16 0.02846 0.00014 -0.00155 0.01279 0.01122 0.03968 D17 -3.03761 0.00086 -0.00587 0.03609 0.03021 -3.00740 D18 -0.99768 -0.00008 -0.00308 0.01623 0.01300 -0.98468 D19 1.14008 0.00054 -0.00508 0.03516 0.03004 1.17013 D20 0.10475 0.00110 -0.00595 0.03500 0.02907 0.13382 D21 2.14468 0.00016 -0.00316 0.01514 0.01186 2.15655 D22 -2.00074 0.00078 -0.00516 0.03406 0.02891 -1.97184 D23 -0.00195 0.00020 0.00007 0.00023 0.00039 -0.00156 D24 -3.14129 0.00018 -0.00003 0.00127 0.00129 -3.14000 D25 3.11689 -0.00023 0.00139 -0.01005 -0.00867 3.10822 D26 -0.02245 -0.00025 0.00128 -0.00901 -0.00777 -0.03022 D27 1.99121 -0.00145 0.00794 -0.04781 -0.04008 1.95114 D28 -2.26311 -0.00135 0.00699 -0.05054 -0.04386 -2.30697 D29 -0.14438 -0.00126 0.00790 -0.04832 -0.04069 -0.18507 D30 -1.12640 -0.00092 0.00656 -0.03696 -0.03051 -1.15690 D31 0.90247 -0.00082 0.00562 -0.03970 -0.03430 0.86817 D32 3.02119 -0.00073 0.00652 -0.03747 -0.03112 2.99007 D33 -0.00217 -0.00010 0.00013 -0.00096 -0.00085 -0.00302 D34 -3.14156 -0.00005 0.00001 0.00002 0.00000 -3.14155 D35 3.13716 -0.00007 0.00024 -0.00200 -0.00175 3.13541 D36 -0.00223 -0.00002 0.00012 -0.00102 -0.00089 -0.00313 D37 -0.13100 -0.00078 0.00794 -0.05570 -0.04819 -0.17919 D38 -2.25532 -0.00013 0.00682 -0.04748 -0.04095 -2.29626 D39 2.03727 -0.00087 0.00661 -0.04927 -0.04292 1.99435 D40 -2.29691 0.00141 -0.04141 0.18116 0.13780 -2.15910 D41 0.02291 0.00007 -0.00194 0.02117 0.01954 0.04245 D42 0.11437 0.00069 -0.00605 0.03219 0.02631 0.14068 D43 2.93260 -0.00432 0.01141 -0.07393 -0.06368 2.86892 D44 -2.04293 0.00039 -0.00742 0.04181 0.03482 -2.00811 D45 0.77529 -0.00461 0.01005 -0.06430 -0.05517 0.72013 D46 2.28098 0.00213 -0.00538 0.03139 0.02643 2.30741 D47 -1.18398 -0.00288 0.01208 -0.07472 -0.06356 -1.24754 Item Value Threshold Converged? Maximum Force 0.032231 0.000450 NO RMS Force 0.003752 0.000300 NO Maximum Displacement 0.100023 0.001800 NO RMS Displacement 0.023371 0.001200 NO Predicted change in Energy=-5.004982D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.556610 -1.810911 -0.009035 2 6 0 -3.164574 -1.805323 -0.022390 3 6 0 -2.445780 -0.592166 -0.000046 4 6 0 -3.140156 0.624325 0.030938 5 6 0 -4.552506 0.606306 0.045429 6 6 0 -5.254303 -0.595741 0.027536 7 1 0 -5.105402 -2.749530 -0.027698 8 1 0 -2.624387 -2.751690 -0.050735 9 1 0 -5.096108 1.550510 0.068016 10 1 0 -6.342182 -0.598913 0.038886 11 8 0 -0.287618 0.555313 0.190236 12 8 0 -0.409191 3.371090 -0.235855 13 6 0 -0.960074 -0.707872 -0.011128 14 6 0 -2.483913 1.953985 0.007902 15 1 0 -2.714506 2.452186 -0.960832 16 1 0 -2.904075 2.613202 0.796974 17 1 0 -0.581723 -1.325727 0.829652 18 1 0 -0.564517 -1.116992 -0.960403 19 16 0 -0.613349 2.009582 0.240583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392111 0.000000 3 C 2.437421 1.410289 0.000000 4 C 2.817501 2.430356 1.401059 0.000000 5 C 2.417834 2.783327 2.424190 1.412539 0.000000 6 C 1.401695 2.415067 2.808661 2.440940 1.392033 7 H 1.087441 2.158325 3.424701 3.904936 3.401864 8 H 2.149486 1.090053 2.167490 3.416162 3.873374 9 H 3.405311 3.873063 3.408802 2.164473 1.089740 10 H 2.158588 3.399467 3.896602 3.427732 2.157669 11 O 4.884979 3.727558 2.451648 2.857816 4.267651 12 O 6.641209 5.867960 4.462140 3.882534 4.989009 13 C 3.761883 2.462589 1.490246 2.555245 3.825680 14 C 4.297766 3.820552 2.546449 1.482964 2.469154 15 H 4.740597 4.382878 3.203654 2.122702 2.792504 16 H 4.790960 4.501398 3.334615 2.144336 2.703660 17 H 4.091274 2.761722 2.168230 3.314548 4.484961 18 H 4.162143 2.848503 2.176437 3.263259 4.459317 19 S 5.496160 4.596891 3.191363 2.889229 4.186195 6 7 8 9 10 6 C 0.000000 7 H 2.159636 0.000000 8 H 3.401573 2.481124 0.000000 9 H 2.152454 4.301115 4.963107 0.000000 10 H 1.087943 2.481776 4.297032 2.484667 0.000000 11 O 5.100917 5.846412 4.056454 4.911917 6.165460 12 O 6.267395 7.717494 6.513815 5.037265 7.144004 13 C 4.295867 4.620864 2.636038 4.713102 5.383443 14 C 3.765176 5.384842 4.708136 2.643854 4.626498 15 H 4.088680 5.800429 5.283628 2.746558 4.844448 16 H 4.051287 5.855324 5.438649 2.542774 4.765811 17 H 4.796798 4.819330 2.642144 5.406709 5.859732 18 H 4.820977 4.914749 2.782588 5.358034 5.886289 19 S 5.326495 6.549784 5.176760 4.509507 6.297972 11 12 13 14 15 11 O 0.000000 12 O 2.850427 0.000000 13 C 1.445123 4.122124 0.000000 14 C 2.610219 2.524298 3.067235 0.000000 15 H 3.288293 2.585431 3.737103 1.113474 0.000000 16 H 3.383621 2.804564 3.932137 1.110737 1.775315 17 H 2.008398 4.819249 1.109868 3.879447 4.693317 18 H 2.048718 4.548843 1.106782 3.748679 4.166711 19 S 1.491152 1.456838 2.751024 1.885801 2.460520 16 17 18 19 16 H 0.000000 17 H 4.572696 0.000000 18 H 4.740913 1.802266 0.000000 19 S 2.433384 3.387077 3.349659 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 3.262008 0.278750 -0.024151 2 6 0 2.208786 1.188196 -0.064199 3 6 0 0.869835 0.745683 -0.046612 4 6 0 0.594231 -0.626964 0.006782 5 6 0 1.670924 -1.540351 0.048263 6 6 0 2.989719 -1.094977 0.034882 7 1 0 4.292433 0.625914 -0.039275 8 1 0 2.423233 2.255965 -0.109976 9 1 0 1.460527 -2.608837 0.088334 10 1 0 3.812021 -1.806595 0.067102 11 8 0 -1.512964 1.300739 0.110741 12 8 0 -3.266422 -0.910187 -0.291908 13 6 0 -0.174384 1.808132 -0.087091 14 6 0 -0.773628 -1.199224 -0.018929 15 1 0 -0.917648 -1.743971 -0.979311 16 1 0 -0.897293 -1.957782 0.782965 17 1 0 -0.061977 2.537782 0.741632 18 1 0 -0.194879 2.359020 -1.046816 19 16 0 -2.222892 -0.008836 0.178188 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4101132 0.6635831 0.5268937 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 338.6698364625 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: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\exo pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000958 -0.000141 -0.000829 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.469913046931E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 0.9986 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 0.000866411 0.000238990 -0.000025211 2 6 -0.001284711 0.000122982 0.000532404 3 6 -0.004485170 -0.004322341 -0.000745473 4 6 0.002143168 0.001860269 -0.000332402 5 6 -0.001158393 -0.001229309 0.000687482 6 6 0.000973473 0.000989505 0.000014342 7 1 0.000275928 -0.000466178 -0.000018574 8 1 -0.000077907 0.000314682 0.000020419 9 1 -0.000168385 -0.000391619 -0.000000439 10 1 -0.000446615 0.000545339 0.000006458 11 8 0.012754756 -0.044082929 0.000012578 12 8 0.001713358 -0.013766589 -0.002877075 13 6 0.006194612 0.004210734 -0.003403226 14 6 -0.001677124 -0.000098439 0.000338339 15 1 0.002192442 0.001000656 0.003365635 16 1 0.001551365 -0.000557414 -0.002913632 17 1 -0.000226422 0.000042248 0.000036302 18 1 -0.001181608 0.000902717 -0.000449883 19 16 -0.017959179 0.054686696 0.005751955 ------------------------------------------------------------------- Cartesian Forces: Max 0.054686696 RMS 0.010096910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040543764 RMS 0.004593158 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 -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -9.46D-04 DEPred=-5.00D-04 R= 1.89D+00 TightC=F SS= 1.41D+00 RLast= 2.41D-01 DXNew= 2.6435D+00 7.2449D-01 Trust test= 1.89D+00 RLast= 2.41D-01 DXMaxT set to 1.57D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00052 0.01816 0.01827 0.01854 0.02019 Eigenvalues --- 0.02020 0.02123 0.02155 0.02201 0.02291 Eigenvalues --- 0.03154 0.04227 0.04648 0.05674 0.06691 Eigenvalues --- 0.07888 0.08789 0.12347 0.12454 0.13069 Eigenvalues --- 0.13291 0.16000 0.16006 0.16054 0.16481 Eigenvalues --- 0.22001 0.22615 0.24360 0.24453 0.24742 Eigenvalues --- 0.27529 0.33651 0.33686 0.33746 0.33861 Eigenvalues --- 0.37142 0.37228 0.37242 0.39435 0.39884 Eigenvalues --- 0.41137 0.41278 0.42744 0.44713 0.47481 Eigenvalues --- 0.48456 0.50633 0.57215 0.63097 1.23410 Eigenvalues --- 1.71003 RFO step: Lambda=-4.69869991D-03 EMin= 5.21957653D-04 Quartic linear search produced a step of 1.38168. Iteration 1 RMS(Cart)= 0.06921023 RMS(Int)= 0.01290963 Iteration 2 RMS(Cart)= 0.01375314 RMS(Int)= 0.00495564 Iteration 3 RMS(Cart)= 0.00036720 RMS(Int)= 0.00494226 Iteration 4 RMS(Cart)= 0.00000502 RMS(Int)= 0.00494225 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00494225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63071 -0.00119 0.00226 0.00687 0.00926 2.63997 R2 2.64882 0.00008 -0.00078 -0.00245 -0.00291 2.64591 R3 2.05497 0.00026 -0.00071 -0.00190 -0.00261 2.05235 R4 2.66506 -0.00020 0.00025 0.00063 0.00070 2.66576 R5 2.05990 -0.00031 -0.00050 -0.00230 -0.00280 2.05710 R6 2.64762 0.00392 -0.00092 0.00072 -0.00284 2.64478 R7 2.81616 0.00511 -0.00412 -0.00030 -0.00599 2.81017 R8 2.66931 0.00086 -0.00144 -0.00247 -0.00405 2.66526 R9 2.80239 0.00153 0.00449 0.01627 0.01933 2.82173 R10 2.63056 -0.00147 0.00273 0.00786 0.01078 2.64134 R11 2.05931 -0.00026 -0.00085 -0.00377 -0.00462 2.05469 R12 2.05591 0.00045 -0.00082 -0.00193 -0.00276 2.05316 R13 2.73089 -0.00419 0.00928 0.00464 0.01395 2.74484 R14 2.81787 0.04054 -0.03475 0.01865 -0.01401 2.80386 R15 2.75303 -0.01168 0.00695 -0.00795 -0.00100 2.75203 R16 2.09735 -0.00007 -0.00369 -0.01371 -0.01740 2.07995 R17 2.09152 -0.00037 -0.00541 -0.01582 -0.02123 2.07028 R18 2.10416 -0.00293 -0.00111 -0.01071 -0.01182 2.09234 R19 2.09899 -0.00299 -0.00255 -0.01172 -0.01426 2.08473 R20 3.56365 -0.00368 -0.00380 -0.04594 -0.04729 3.51636 A1 2.08805 0.00007 -0.00042 -0.00241 -0.00293 2.08512 A2 2.10358 -0.00052 -0.00211 -0.01036 -0.01242 2.09117 A3 2.09155 0.00045 0.00253 0.01276 0.01534 2.10689 A4 2.10942 0.00066 -0.00021 0.00155 0.00073 2.11014 A5 2.08553 -0.00024 -0.00328 -0.01199 -0.01496 2.07056 A6 2.08824 -0.00042 0.00349 0.01044 0.01423 2.10248 A7 2.08823 -0.00033 0.00004 -0.00033 0.00051 2.08873 A8 2.02775 -0.00054 -0.00357 -0.01533 -0.01649 2.01127 A9 2.16721 0.00087 0.00353 0.01566 0.01598 2.18318 A10 2.07681 -0.00167 0.00105 0.00040 0.00190 2.07871 A11 2.16379 0.00384 0.00255 0.02291 0.02208 2.18587 A12 2.04211 -0.00219 -0.00391 -0.02396 -0.02558 2.01653 A13 2.11177 0.00097 -0.00059 0.00053 -0.00057 2.11120 A14 2.08051 -0.00013 0.00442 0.01761 0.02228 2.10279 A15 2.09090 -0.00083 -0.00383 -0.01814 -0.02172 2.06918 A16 2.09209 0.00030 0.00013 0.00027 0.00035 2.09244 A17 2.08917 0.00041 0.00240 0.01239 0.01481 2.10398 A18 2.10192 -0.00071 -0.00253 -0.01267 -0.01518 2.08675 A19 2.42727 -0.00706 0.01942 0.02016 0.04442 2.47170 A20 1.97687 0.00092 -0.02302 -0.05072 -0.07638 1.90050 A21 1.95784 -0.00058 0.00783 0.01620 0.01877 1.97661 A22 1.97293 -0.00085 0.01478 0.02714 0.04487 2.01780 A23 1.79509 -0.00080 -0.01075 -0.01564 -0.02485 1.77025 A24 1.85075 0.00057 0.00469 0.00281 0.00820 1.85896 A25 1.89877 0.00082 0.00488 0.01721 0.02038 1.91915 A26 1.89974 0.00050 -0.01043 -0.01829 -0.03197 1.86778 A27 1.93233 0.00202 0.00106 0.00054 0.00433 1.93666 A28 2.05270 0.00105 -0.01463 -0.03894 -0.05008 2.00262 A29 1.84853 -0.00084 0.00026 -0.02127 -0.02231 1.82622 A30 1.87504 -0.00120 0.01519 0.03894 0.05334 1.92838 A31 1.84426 -0.00184 0.01076 0.04179 0.04988 1.89414 A32 2.62558 -0.00702 -0.09782 -0.19103 -0.28355 2.34203 A33 1.75561 0.00005 -0.00065 0.01692 0.00527 1.76087 A34 1.69734 0.00391 0.00592 0.08372 0.05752 1.75486 D1 -0.00037 0.00009 -0.00004 0.00199 0.00189 0.00152 D2 3.14148 0.00012 -0.00016 0.00246 0.00261 -3.13909 D3 3.14020 0.00001 -0.00042 -0.00034 -0.00098 3.13922 D4 -0.00113 0.00004 -0.00054 0.00012 -0.00026 -0.00139 D5 0.00397 -0.00002 0.00092 -0.00122 -0.00062 0.00335 D6 -3.14066 -0.00009 -0.00026 -0.00338 -0.00378 3.13875 D7 -3.13661 0.00006 0.00130 0.00112 0.00230 -3.13431 D8 0.00195 -0.00001 0.00012 -0.00105 -0.00086 0.00109 D9 -0.00421 -0.00002 -0.00059 0.00166 0.00182 -0.00239 D10 3.13702 0.00026 -0.00209 0.00454 0.00297 3.13999 D11 3.13712 -0.00005 -0.00047 0.00120 0.00108 3.13820 D12 -0.00483 0.00023 -0.00197 0.00407 0.00223 -0.00260 D13 0.00512 -0.00013 0.00035 -0.00598 -0.00670 -0.00159 D14 -3.10230 0.00056 0.01387 0.01774 0.03164 -3.07066 D15 -3.13609 -0.00042 0.00197 -0.00909 -0.00797 3.13913 D16 0.03968 0.00026 0.01550 0.01463 0.03038 0.07005 D17 -3.00740 0.00119 0.04174 0.03466 0.07546 -2.93195 D18 -0.98468 0.00039 0.01796 -0.00788 0.00786 -0.97681 D19 1.17013 0.00038 0.04151 0.04854 0.09002 1.26015 D20 0.13382 0.00148 0.04017 0.03768 0.07667 0.21049 D21 2.15655 0.00067 0.01639 -0.00486 0.00908 2.16562 D22 -1.97184 0.00067 0.03994 0.05156 0.09124 -1.88060 D23 -0.00156 0.00019 0.00053 0.00683 0.00807 0.00651 D24 -3.14000 0.00018 0.00178 0.00757 0.00969 -3.13032 D25 3.10822 -0.00033 -0.01197 -0.01437 -0.02576 3.08247 D26 -0.03022 -0.00034 -0.01073 -0.01363 -0.02413 -0.05435 D27 1.95114 -0.00193 -0.05537 -0.04633 -0.10298 1.84816 D28 -2.30697 -0.00152 -0.06061 -0.08248 -0.14553 -2.45250 D29 -0.18507 -0.00152 -0.05622 -0.05484 -0.11283 -0.29791 D30 -1.15690 -0.00127 -0.04215 -0.02345 -0.06631 -1.22321 D31 0.86817 -0.00085 -0.04739 -0.05960 -0.10886 0.75931 D32 2.99007 -0.00085 -0.04300 -0.03196 -0.07616 2.91391 D33 -0.00302 -0.00012 -0.00117 -0.00323 -0.00441 -0.00743 D34 -3.14155 -0.00005 0.00001 -0.00110 -0.00133 3.14030 D35 3.13541 -0.00011 -0.00241 -0.00392 -0.00592 3.12949 D36 -0.00313 -0.00004 -0.00123 -0.00178 -0.00284 -0.00597 D37 -0.17919 -0.00093 -0.06658 -0.05971 -0.13296 -0.31215 D38 -2.29626 -0.00021 -0.05657 -0.04248 -0.10434 -2.40061 D39 1.99435 -0.00100 -0.05930 -0.05607 -0.11949 1.87486 D40 -2.15910 0.00088 0.19040 0.06104 0.22375 -1.93535 D41 0.04245 0.00023 0.02700 0.02219 0.05635 0.09880 D42 0.14068 0.00063 0.03635 0.03594 0.07136 0.21204 D43 2.86892 -0.00523 -0.08799 -0.12889 -0.22612 2.64280 D44 -2.00811 0.00020 0.04811 0.05597 0.10699 -1.90112 D45 0.72013 -0.00566 -0.07622 -0.10885 -0.19048 0.52964 D46 2.30741 0.00252 0.03651 0.04401 0.08178 2.38919 D47 -1.24754 -0.00334 -0.08782 -0.12082 -0.21570 -1.46324 Item Value Threshold Converged? Maximum Force 0.040544 0.000450 NO RMS Force 0.004593 0.000300 NO Maximum Displacement 0.347577 0.001800 NO RMS Displacement 0.076783 0.001200 NO Predicted change in Energy=-4.737568D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.547765 -1.807679 -0.016335 2 6 0 -3.150981 -1.795704 -0.038583 3 6 0 -2.436169 -0.580219 0.001393 4 6 0 -3.133236 0.631916 0.061316 5 6 0 -4.543388 0.612134 0.078605 6 6 0 -5.246098 -0.595638 0.044659 7 1 0 -5.080269 -2.753630 -0.050073 8 1 0 -2.621878 -2.745730 -0.088489 9 1 0 -5.107611 1.540892 0.114330 10 1 0 -6.332412 -0.584367 0.060141 11 8 0 -0.360776 0.568962 0.304600 12 8 0 -0.278918 3.187160 -0.383065 13 6 0 -0.955405 -0.714282 -0.026274 14 6 0 -2.508880 1.987736 0.021854 15 1 0 -2.712842 2.409301 -0.981449 16 1 0 -3.014079 2.675397 0.721084 17 1 0 -0.561675 -1.351506 0.780184 18 1 0 -0.525289 -1.018312 -0.986894 19 16 0 -0.683302 2.015203 0.381025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397012 0.000000 3 C 2.442501 1.410659 0.000000 4 C 2.821090 2.429739 1.399558 0.000000 5 C 2.421679 2.783920 2.422403 1.410397 0.000000 6 C 1.400155 2.415906 2.810304 2.443635 1.397736 7 H 1.086058 2.154044 3.423103 3.907079 3.410743 8 H 2.143405 1.088572 2.175317 3.419417 3.872385 9 H 3.397563 3.871002 3.412985 2.174214 1.087298 10 H 2.165019 3.405670 3.896689 3.422583 2.152339 11 O 4.825174 3.673509 2.391612 2.783826 4.188936 12 O 6.580727 5.761627 4.358288 3.856666 5.002959 13 C 3.755086 2.447485 1.487078 2.561809 3.826748 14 C 4.308560 3.838016 2.569066 1.493194 2.456568 15 H 4.699075 4.331631 3.159074 2.103137 2.775684 16 H 4.795201 4.537243 3.383928 2.150653 2.647379 17 H 4.090409 2.751763 2.171434 3.326208 4.494678 18 H 4.212529 2.897912 2.195472 3.259353 4.465284 19 S 5.450358 4.559443 3.154818 2.831585 4.118292 6 7 8 9 10 6 C 0.000000 7 H 2.166427 0.000000 8 H 3.395166 2.458704 0.000000 9 H 2.142147 4.297755 4.959348 0.000000 10 H 1.086483 2.507132 4.296701 2.453529 0.000000 11 O 5.028940 5.782650 4.031660 4.849051 6.086902 12 O 6.258225 7.645708 6.385563 5.125805 7.146023 13 C 4.292919 4.601523 2.628266 4.727197 5.379271 14 C 3.763868 5.394235 4.736100 2.638489 4.608317 15 H 4.062012 5.755696 5.232589 2.773046 4.811263 16 H 4.017353 5.859877 5.495256 2.457260 4.698323 17 H 4.801682 4.803433 2.634936 5.429075 5.865865 18 H 4.850648 4.963548 2.861256 5.362825 5.916694 19 S 5.267707 6.500841 5.161879 4.457646 6.226811 11 12 13 14 15 11 O 0.000000 12 O 2.708236 0.000000 13 C 1.452507 3.975698 0.000000 14 C 2.589830 2.564236 3.117130 0.000000 15 H 3.251613 2.624331 3.709139 1.107219 0.000000 16 H 3.413290 2.993686 4.035667 1.103189 1.749335 17 H 1.988653 4.693888 1.100660 3.939189 4.677022 18 H 2.052915 4.255737 1.095547 3.740124 4.066195 19 S 1.483737 1.456311 2.773088 1.860778 2.476021 16 17 18 19 16 H 0.000000 17 H 4.715265 0.000000 18 H 4.770194 1.798584 0.000000 19 S 2.446226 3.392469 3.331423 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 3.240708 0.313468 -0.040931 2 6 0 2.170279 1.209580 -0.093931 3 6 0 0.837392 0.748550 -0.065251 4 6 0 0.580861 -0.624984 0.014493 5 6 0 1.666598 -1.523907 0.062802 6 6 0 2.985185 -1.060798 0.039912 7 1 0 4.259953 0.687650 -0.066401 8 1 0 2.384495 2.274883 -0.158991 9 1 0 1.493107 -2.596034 0.114381 10 1 0 3.804361 -1.773426 0.079387 11 8 0 -1.491712 1.224625 0.196348 12 8 0 -3.242185 -0.726901 -0.483307 13 6 0 -0.202153 1.810175 -0.126058 14 6 0 -0.773060 -1.252837 -0.033733 15 1 0 -0.876809 -1.723111 -1.030734 16 1 0 -0.844653 -2.091835 0.678996 17 1 0 -0.100117 2.564268 0.669169 18 1 0 -0.318466 2.304022 -1.097042 19 16 0 -2.185348 -0.083981 0.285193 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4294700 0.6721338 0.5384145 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 339.7145370176 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: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\exo pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.007997 -0.000626 -0.002655 Ang= -0.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517341555037E-01 A.U. after 19 cycles NFock= 18 Conv=0.41D-08 -V/T= 0.9985 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 0.004536275 0.001553119 -0.000080403 2 6 -0.006951193 0.001281460 0.001018922 3 6 -0.007766368 -0.013251955 -0.003033512 4 6 -0.000750371 0.009036148 -0.001490706 5 6 -0.004881211 -0.008391740 0.001413270 6 6 0.003604332 0.003622366 0.000107154 7 1 -0.001114825 -0.000265578 0.000026870 8 1 0.001474986 0.000499501 -0.000016932 9 1 0.000964047 0.001492053 0.000146262 10 1 -0.001099681 -0.000864672 -0.000012787 11 8 0.024616564 -0.059388996 0.002036091 12 8 0.000508597 -0.007282566 -0.003829858 13 6 0.004981900 0.021643175 0.000330123 14 6 -0.005084899 -0.009699075 -0.000383249 15 1 0.004324322 0.003834060 -0.000770858 16 1 0.002428106 0.001058890 0.000859010 17 1 0.000687819 -0.004287367 0.002419155 18 1 -0.001352583 -0.000713306 -0.004427190 19 16 -0.019125818 0.060124483 0.005688636 ------------------------------------------------------------------- Cartesian Forces: Max 0.060124483 RMS 0.012879250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051343734 RMS 0.006028273 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 -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -4.74D-03 DEPred=-4.74D-03 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 6.81D-01 DXNew= 2.6435D+00 2.0440D+00 Trust test= 1.00D+00 RLast= 6.81D-01 DXMaxT set to 2.04D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00387 0.01816 0.01836 0.01871 0.02015 Eigenvalues --- 0.02022 0.02116 0.02149 0.02201 0.02288 Eigenvalues --- 0.02399 0.03781 0.04681 0.06092 0.07059 Eigenvalues --- 0.07763 0.08753 0.12054 0.12190 0.12752 Eigenvalues --- 0.12833 0.16000 0.16006 0.16058 0.16487 Eigenvalues --- 0.22001 0.22610 0.24096 0.24416 0.24803 Eigenvalues --- 0.29257 0.33651 0.33686 0.33744 0.33880 Eigenvalues --- 0.37172 0.37228 0.37279 0.39432 0.39850 Eigenvalues --- 0.40875 0.41533 0.42635 0.44911 0.47439 Eigenvalues --- 0.48449 0.50258 0.57678 0.63082 1.15162 Eigenvalues --- 1.28384 RFO step: Lambda=-5.13421352D-03 EMin= 3.87091009D-03 Quartic linear search produced a step of 0.27665. Iteration 1 RMS(Cart)= 0.03551941 RMS(Int)= 0.00318188 Iteration 2 RMS(Cart)= 0.00323285 RMS(Int)= 0.00063860 Iteration 3 RMS(Cart)= 0.00001661 RMS(Int)= 0.00063850 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00063850 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63997 -0.00386 0.00256 0.00179 0.00440 2.64437 R2 2.64591 -0.00119 -0.00081 -0.00214 -0.00287 2.64304 R3 2.05235 0.00078 -0.00072 -0.00002 -0.00074 2.05161 R4 2.66576 -0.00088 0.00019 -0.00130 -0.00114 2.66461 R5 2.05710 0.00028 -0.00077 -0.00134 -0.00212 2.05499 R6 2.64478 0.00550 -0.00078 0.00339 0.00222 2.64700 R7 2.81017 0.01025 -0.00166 0.01416 0.01246 2.82263 R8 2.66526 0.00191 -0.00112 -0.00037 -0.00154 2.66372 R9 2.82173 -0.00002 0.00535 0.00913 0.01414 2.83586 R10 2.64134 -0.00440 0.00298 0.00192 0.00494 2.64628 R11 2.05469 0.00078 -0.00128 -0.00183 -0.00310 2.05159 R12 2.05316 0.00109 -0.00076 0.00046 -0.00031 2.05285 R13 2.74484 -0.00611 0.00386 -0.01089 -0.00690 2.73794 R14 2.80386 0.05134 -0.00388 0.07464 0.07108 2.87494 R15 2.75203 -0.00371 -0.00028 -0.01400 -0.01428 2.73775 R16 2.07995 0.00450 -0.00481 -0.00355 -0.00837 2.07158 R17 2.07028 0.00355 -0.00587 -0.00583 -0.01170 2.05859 R18 2.09234 0.00136 -0.00327 -0.00727 -0.01054 2.08180 R19 2.08473 0.00009 -0.00395 -0.00898 -0.01292 2.07180 R20 3.51636 -0.00036 -0.01308 -0.03750 -0.05040 3.46596 A1 2.08512 0.00081 -0.00081 -0.00146 -0.00227 2.08285 A2 2.09117 0.00046 -0.00344 -0.00563 -0.00907 2.08209 A3 2.10689 -0.00127 0.00424 0.00710 0.01134 2.11824 A4 2.11014 0.00106 0.00020 0.00226 0.00235 2.11250 A5 2.07056 0.00105 -0.00414 -0.00422 -0.00830 2.06226 A6 2.10248 -0.00210 0.00394 0.00196 0.00595 2.10843 A7 2.08873 -0.00104 0.00014 -0.00057 -0.00035 2.08838 A8 2.01127 0.00222 -0.00456 -0.00457 -0.00869 2.00258 A9 2.18318 -0.00118 0.00442 0.00514 0.00903 2.19222 A10 2.07871 -0.00255 0.00053 -0.00218 -0.00151 2.07719 A11 2.18587 0.00061 0.00611 0.01428 0.01949 2.20536 A12 2.01653 0.00190 -0.00708 -0.01180 -0.01830 1.99823 A13 2.11120 0.00125 -0.00016 0.00204 0.00175 2.11295 A14 2.10279 -0.00227 0.00616 0.00700 0.01323 2.11602 A15 2.06918 0.00101 -0.00601 -0.00904 -0.01498 2.05420 A16 2.09244 0.00046 0.00010 -0.00008 0.00001 2.09246 A17 2.10398 -0.00113 0.00410 0.00705 0.01114 2.11512 A18 2.08675 0.00067 -0.00420 -0.00697 -0.01116 2.07558 A19 2.47170 -0.01784 0.01229 -0.02734 -0.01490 2.45680 A20 1.90050 0.00977 -0.02113 -0.00045 -0.02194 1.87856 A21 1.97661 -0.00224 0.00519 0.00182 0.00575 1.98235 A22 2.01780 -0.00491 0.01241 -0.00272 0.00984 2.02764 A23 1.77025 -0.00291 -0.00687 -0.00073 -0.00735 1.76290 A24 1.85896 -0.00072 0.00227 -0.00653 -0.00414 1.85482 A25 1.91915 0.00168 0.00564 0.00802 0.01307 1.93223 A26 1.86778 0.00075 -0.00884 0.00313 -0.00567 1.86211 A27 1.93666 0.00147 0.00120 0.00425 0.00624 1.94291 A28 2.00262 0.00648 -0.01385 -0.01219 -0.02618 1.97644 A29 1.82622 0.00092 -0.00617 -0.01907 -0.02593 1.80029 A30 1.92838 -0.00494 0.01476 0.00777 0.02231 1.95069 A31 1.89414 -0.00514 0.01380 0.01517 0.02879 1.92293 A32 2.34203 -0.00530 -0.07844 -0.08656 -0.16461 2.17742 A33 1.76087 0.00163 0.00146 0.02520 0.02522 1.78609 A34 1.75486 0.00027 0.01591 0.07161 0.08386 1.83872 D1 0.00152 0.00010 0.00052 0.00126 0.00174 0.00326 D2 -3.13909 -0.00012 0.00072 -0.00118 -0.00040 -3.13949 D3 3.13922 0.00015 -0.00027 0.00263 0.00230 3.14152 D4 -0.00139 -0.00006 -0.00007 0.00019 0.00016 -0.00124 D5 0.00335 0.00018 -0.00017 -0.00014 -0.00037 0.00298 D6 3.13875 0.00000 -0.00105 -0.00035 -0.00140 3.13735 D7 -3.13431 0.00012 0.00064 -0.00149 -0.00089 -3.13520 D8 0.00109 -0.00007 -0.00024 -0.00170 -0.00192 -0.00083 D9 -0.00239 -0.00041 0.00050 -0.00215 -0.00149 -0.00388 D10 3.13999 -0.00021 0.00082 0.00108 0.00200 -3.14119 D11 3.13820 -0.00020 0.00030 0.00033 0.00071 3.13891 D12 -0.00260 0.00000 0.00062 0.00356 0.00419 0.00160 D13 -0.00159 0.00046 -0.00185 0.00189 -0.00015 -0.00173 D14 -3.07066 0.00108 0.00875 -0.00266 0.00606 -3.06460 D15 3.13913 0.00024 -0.00220 -0.00169 -0.00405 3.13508 D16 0.07005 0.00087 0.00840 -0.00623 0.00215 0.07220 D17 -2.93195 0.00232 0.02087 -0.00672 0.01373 -2.91822 D18 -0.97681 0.00345 0.00218 -0.00689 -0.00520 -0.98202 D19 1.26015 -0.00078 0.02491 0.00390 0.02895 1.28910 D20 0.21049 0.00253 0.02121 -0.00328 0.01746 0.22795 D21 2.16562 0.00366 0.00251 -0.00345 -0.00147 2.16415 D22 -1.88060 -0.00057 0.02524 0.00734 0.03268 -1.84792 D23 0.00651 -0.00018 0.00223 -0.00080 0.00151 0.00802 D24 -3.13032 -0.00002 0.00268 -0.00095 0.00172 -3.12859 D25 3.08247 -0.00078 -0.00713 0.00435 -0.00250 3.07997 D26 -0.05435 -0.00061 -0.00668 0.00419 -0.00229 -0.05665 D27 1.84816 -0.00306 -0.02849 0.01253 -0.01600 1.83216 D28 -2.45250 -0.00082 -0.04026 -0.00616 -0.04660 -2.49910 D29 -0.29791 -0.00157 -0.03121 0.00828 -0.02322 -0.32112 D30 -1.22321 -0.00229 -0.01834 0.00782 -0.01058 -1.23379 D31 0.75931 -0.00005 -0.03012 -0.01087 -0.04118 0.71813 D32 2.91391 -0.00080 -0.02107 0.00357 -0.01780 2.89611 D33 -0.00743 -0.00014 -0.00122 -0.00009 -0.00127 -0.00870 D34 3.14030 0.00005 -0.00037 0.00007 -0.00034 3.13996 D35 3.12949 -0.00032 -0.00164 0.00010 -0.00140 3.12809 D36 -0.00597 -0.00013 -0.00079 0.00026 -0.00047 -0.00644 D37 -0.31215 -0.00023 -0.03678 0.02917 -0.00845 -0.32060 D38 -2.40061 -0.00038 -0.02887 0.02766 -0.00226 -2.40286 D39 1.87486 -0.00074 -0.03306 0.02148 -0.01210 1.86276 D40 -1.93535 0.00138 0.06190 -0.10637 -0.04803 -1.98339 D41 0.09880 0.00001 0.01559 -0.02545 -0.00893 0.08987 D42 0.21204 0.00002 0.01974 0.00118 0.02069 0.23272 D43 2.64280 -0.00505 -0.06255 -0.04793 -0.11153 2.53127 D44 -1.90112 -0.00182 0.02960 -0.00016 0.03011 -1.87100 D45 0.52964 -0.00688 -0.05270 -0.04927 -0.10210 0.42755 D46 2.38919 0.00260 0.02262 0.00996 0.03229 2.42147 D47 -1.46324 -0.00246 -0.05967 -0.03916 -0.09992 -1.56316 Item Value Threshold Converged? Maximum Force 0.051344 0.000450 NO RMS Force 0.006028 0.000300 NO Maximum Displacement 0.202076 0.001800 NO RMS Displacement 0.036293 0.001200 NO Predicted change in Energy=-3.225827D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.543307 -1.806973 -0.017415 2 6 0 -3.144300 -1.789735 -0.042657 3 6 0 -2.431284 -0.574067 0.002171 4 6 0 -3.130829 0.637670 0.068402 5 6 0 -4.540084 0.613424 0.086687 6 6 0 -5.242459 -0.597469 0.049445 7 1 0 -5.063572 -2.759186 -0.053312 8 1 0 -2.620245 -2.741044 -0.096782 9 1 0 -5.118535 1.531324 0.125445 10 1 0 -6.328424 -0.575653 0.066656 11 8 0 -0.370264 0.561756 0.323854 12 8 0 -0.180488 3.080225 -0.416252 13 6 0 -0.945118 -0.719406 -0.033016 14 6 0 -2.532775 2.013468 0.029266 15 1 0 -2.739188 2.419792 -0.973683 16 1 0 -3.070779 2.700996 0.692470 17 1 0 -0.547797 -1.356798 0.765479 18 1 0 -0.511515 -0.991306 -0.994659 19 16 0 -0.740011 2.034616 0.415930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399340 0.000000 3 C 2.445625 1.410054 0.000000 4 C 2.824666 2.429981 1.400734 0.000000 5 C 2.422637 2.782106 2.421635 1.409582 0.000000 6 C 1.398637 2.415005 2.811669 2.446407 1.400349 7 H 1.085667 2.150245 3.421515 3.910107 3.415865 8 H 2.139382 1.087452 2.177450 3.421065 3.869354 9 H 3.390505 3.867208 3.416019 2.180103 1.085656 10 H 2.170222 3.409485 3.897674 3.420054 2.147664 11 O 4.810575 3.655013 2.375159 2.773399 4.176880 12 O 6.563381 5.713167 4.312194 3.860762 5.034296 13 C 3.758991 2.445833 1.493671 2.574738 3.835955 14 C 4.317429 3.852725 2.589666 1.500674 2.448002 15 H 4.694128 4.330247 3.163904 2.101258 2.762350 16 H 4.795213 4.551097 3.407566 2.156475 2.623698 17 H 4.096301 2.753607 2.177804 3.337045 4.503431 18 H 4.227962 2.911246 2.203014 3.262586 4.469210 19 S 5.423160 4.540548 3.136372 2.790743 4.070473 6 7 8 9 10 6 C 0.000000 7 H 2.171538 0.000000 8 H 3.390030 2.443781 0.000000 9 H 2.133751 4.294584 4.954187 0.000000 10 H 1.086321 2.526274 4.297234 2.430357 0.000000 11 O 5.015714 5.761775 4.018437 4.850311 6.071204 12 O 6.274222 7.620693 6.319941 5.203542 7.169084 13 C 4.299861 4.595953 2.626240 4.744292 5.386148 14 C 3.762949 5.402776 4.756987 2.632085 4.594769 15 H 4.051792 5.750796 5.236156 2.767445 4.789322 16 H 4.001193 5.860120 5.517400 2.425481 4.662652 17 H 4.809276 4.798889 2.637171 5.444496 5.874878 18 H 4.860770 4.973204 2.883489 5.370561 5.927528 19 S 5.228214 6.472551 5.158012 4.416917 6.177852 11 12 13 14 15 11 O 0.000000 12 O 2.631817 0.000000 13 C 1.448858 3.894705 0.000000 14 C 2.621203 2.621014 3.161192 0.000000 15 H 3.278370 2.700713 3.736055 1.101641 0.000000 16 H 3.464825 3.118792 4.091933 1.096350 1.721945 17 H 1.976714 4.606363 1.096233 3.980055 4.699948 18 H 2.042163 4.125712 1.089356 3.763320 4.074133 19 S 1.521351 1.448755 2.797903 1.834109 2.464974 16 17 18 19 16 H 0.000000 17 H 4.778751 0.000000 18 H 4.798888 1.798050 0.000000 19 S 2.439880 3.414794 3.346368 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 3.231032 0.336164 -0.043324 2 6 0 2.149635 1.222895 -0.092737 3 6 0 0.821022 0.751515 -0.063762 4 6 0 0.575675 -0.625537 0.010984 5 6 0 1.669529 -1.513560 0.053639 6 6 0 2.986811 -1.038921 0.032051 7 1 0 4.242467 0.729977 -0.067463 8 1 0 2.361526 2.287794 -0.153113 9 1 0 1.520998 -2.588021 0.099686 10 1 0 3.803622 -1.754202 0.067923 11 8 0 -1.492039 1.211042 0.219014 12 8 0 -3.246692 -0.601201 -0.531606 13 6 0 -0.222315 1.818686 -0.124147 14 6 0 -0.766730 -1.294203 -0.042476 15 1 0 -0.855093 -1.746927 -1.042899 16 1 0 -0.807393 -2.160765 0.627896 17 1 0 -0.128287 2.569305 0.669236 18 1 0 -0.364698 2.297282 -1.092326 19 16 0 -2.158203 -0.153463 0.313151 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4244122 0.6758494 0.5421588 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 339.8092689051 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: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\exo pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.007164 -0.000564 -0.001957 Ang= -0.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.556520368032E-01 A.U. after 18 cycles NFock= 17 Conv=0.62D-08 -V/T= 0.9984 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 0.005986699 0.001956714 -0.000042217 2 6 -0.008779802 0.002100270 0.001339724 3 6 -0.005599451 -0.015021749 -0.004125554 4 6 -0.002563416 0.011420031 -0.001502379 5 6 -0.005850637 -0.011483700 0.001435357 6 6 0.004250831 0.004574083 0.000095955 7 1 -0.002048214 0.000053262 0.000015552 8 1 0.002427982 0.000295891 -0.000104779 9 1 0.001586142 0.002884230 0.000234383 10 1 -0.001205877 -0.001940897 -0.000032337 11 8 0.024075985 -0.046772521 0.003456122 12 8 -0.001580560 -0.000285267 -0.009465548 13 6 -0.001338716 0.030259118 0.002592350 14 6 -0.005149492 -0.016651803 -0.005228712 15 1 0.003934148 0.004516762 -0.004873503 16 1 0.001615860 0.002569423 0.004900185 17 1 0.000963861 -0.006472708 0.003506843 18 1 -0.000999532 -0.002277577 -0.007107788 19 16 -0.009725809 0.040276438 0.014906344 ------------------------------------------------------------------- Cartesian Forces: Max 0.046772521 RMS 0.011113513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037702498 RMS 0.005457546 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 -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -3.92D-03 DEPred=-3.23D-03 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 3.08D-01 DXNew= 3.4376D+00 9.2309D-01 Trust test= 1.21D+00 RLast= 3.08D-01 DXMaxT set to 2.04D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00364 0.01817 0.01837 0.01870 0.02014 Eigenvalues --- 0.02020 0.02113 0.02144 0.02202 0.02286 Eigenvalues --- 0.02675 0.04221 0.05401 0.07179 0.07580 Eigenvalues --- 0.08342 0.09372 0.11835 0.12048 0.12479 Eigenvalues --- 0.12852 0.16000 0.16006 0.16057 0.16485 Eigenvalues --- 0.22000 0.22602 0.23856 0.24389 0.24767 Eigenvalues --- 0.29253 0.33651 0.33685 0.33732 0.33934 Eigenvalues --- 0.37154 0.37229 0.37250 0.39444 0.39985 Eigenvalues --- 0.40223 0.41773 0.43404 0.45117 0.45733 Eigenvalues --- 0.47632 0.48463 0.55397 0.61983 0.63770 Eigenvalues --- 1.28018 RFO step: Lambda=-9.24724830D-03 EMin= 3.64112006D-03 Quartic linear search produced a step of 0.46947. Iteration 1 RMS(Cart)= 0.05062362 RMS(Int)= 0.00553332 Iteration 2 RMS(Cart)= 0.00540912 RMS(Int)= 0.00145432 Iteration 3 RMS(Cart)= 0.00003732 RMS(Int)= 0.00145398 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00145398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64437 -0.00450 0.00207 -0.00148 0.00066 2.64503 R2 2.64304 -0.00177 -0.00135 -0.00170 -0.00293 2.64011 R3 2.05161 0.00093 -0.00035 0.00157 0.00123 2.05284 R4 2.66461 -0.00142 -0.00054 -0.00442 -0.00500 2.65961 R5 2.05499 0.00092 -0.00099 0.00074 -0.00026 2.05473 R6 2.64700 0.00239 0.00104 -0.00769 -0.00724 2.63976 R7 2.82263 0.00709 0.00585 0.00718 0.01293 2.83556 R8 2.66372 0.00188 -0.00072 0.00076 -0.00004 2.66369 R9 2.83586 -0.00294 0.00664 -0.00745 -0.00132 2.83454 R10 2.64628 -0.00501 0.00232 -0.00157 0.00079 2.64707 R11 2.05159 0.00160 -0.00146 0.00167 0.00022 2.05181 R12 2.05285 0.00117 -0.00014 0.00234 0.00219 2.05504 R13 2.73794 -0.00527 -0.00324 -0.01108 -0.01412 2.72382 R14 2.87494 0.03770 0.03337 0.04993 0.08380 2.95873 R15 2.73775 0.00462 -0.00670 -0.00090 -0.00760 2.73015 R16 2.07158 0.00667 -0.00393 0.00790 0.00397 2.07555 R17 2.05859 0.00645 -0.00549 0.00513 -0.00037 2.05822 R18 2.08180 0.00537 -0.00495 0.00009 -0.00486 2.07694 R19 2.07180 0.00378 -0.00607 -0.00521 -0.01128 2.06052 R20 3.46596 0.00408 -0.02366 0.01592 -0.00745 3.45851 A1 2.08285 0.00094 -0.00106 -0.00066 -0.00170 2.08115 A2 2.08209 0.00140 -0.00426 0.00234 -0.00193 2.08016 A3 2.11824 -0.00234 0.00533 -0.00168 0.00364 2.12188 A4 2.11250 0.00083 0.00111 -0.00089 0.00006 2.11256 A5 2.06226 0.00192 -0.00390 0.00581 0.00199 2.06425 A6 2.10843 -0.00274 0.00279 -0.00492 -0.00205 2.10638 A7 2.08838 -0.00083 -0.00017 0.00410 0.00402 2.09240 A8 2.00258 0.00360 -0.00408 0.01445 0.01098 2.01356 A9 2.19222 -0.00277 0.00424 -0.01855 -0.01500 2.17722 A10 2.07719 -0.00198 -0.00071 -0.00271 -0.00315 2.07404 A11 2.20536 -0.00299 0.00915 -0.00892 -0.00088 2.20448 A12 1.99823 0.00493 -0.00859 0.01127 0.00346 2.00169 A13 2.11295 0.00087 0.00082 0.00086 0.00147 2.11442 A14 2.11602 -0.00339 0.00621 -0.00588 0.00044 2.11645 A15 2.05420 0.00252 -0.00703 0.00501 -0.00191 2.05229 A16 2.09246 0.00017 0.00001 -0.00070 -0.00071 2.09175 A17 2.11512 -0.00211 0.00523 -0.00184 0.00340 2.11852 A18 2.07558 0.00193 -0.00524 0.00253 -0.00270 2.07288 A19 2.45680 -0.01987 -0.00699 -0.03772 -0.04363 2.41317 A20 1.87856 0.01530 -0.01030 0.03413 0.02312 1.90167 A21 1.98235 -0.00290 0.00270 -0.01079 -0.00900 1.97336 A22 2.02764 -0.00739 0.00462 -0.01751 -0.01198 2.01566 A23 1.76290 -0.00411 -0.00345 -0.00931 -0.01262 1.75028 A24 1.85482 -0.00158 -0.00195 0.00435 0.00284 1.85766 A25 1.93223 0.00206 0.00614 0.00345 0.00940 1.94162 A26 1.86211 0.00017 -0.00266 0.00823 0.00474 1.86686 A27 1.94291 -0.00021 0.00293 0.01206 0.01572 1.95862 A28 1.97644 0.00935 -0.01229 0.01628 0.00443 1.98088 A29 1.80029 0.00244 -0.01217 0.00030 -0.01200 1.78829 A30 1.95069 -0.00548 0.01047 -0.01009 0.00008 1.95077 A31 1.92293 -0.00685 0.01352 -0.02720 -0.01381 1.90912 A32 2.17742 -0.00166 -0.07728 -0.13126 -0.21075 1.96667 A33 1.78609 0.00043 0.01184 -0.01132 -0.00212 1.78398 A34 1.83872 -0.00634 0.03937 -0.04999 -0.02029 1.81843 D1 0.00326 0.00009 0.00082 -0.00003 0.00077 0.00403 D2 -3.13949 -0.00015 -0.00019 -0.00167 -0.00195 -3.14144 D3 3.14152 0.00017 0.00108 0.00112 0.00221 -3.13946 D4 -0.00124 -0.00008 0.00007 -0.00052 -0.00051 -0.00175 D5 0.00298 0.00025 -0.00017 0.00203 0.00189 0.00487 D6 3.13735 0.00004 -0.00066 0.00106 0.00040 3.13774 D7 -3.13520 0.00017 -0.00042 0.00085 0.00043 -3.13477 D8 -0.00083 -0.00004 -0.00090 -0.00012 -0.00107 -0.00190 D9 -0.00388 -0.00054 -0.00070 -0.00357 -0.00430 -0.00818 D10 -3.14119 -0.00032 0.00094 -0.00436 -0.00369 3.13830 D11 3.13891 -0.00029 0.00033 -0.00190 -0.00152 3.13739 D12 0.00160 -0.00007 0.00197 -0.00269 -0.00091 0.00068 D13 -0.00173 0.00065 -0.00007 0.00507 0.00504 0.00330 D14 -3.06460 0.00098 0.00284 0.01062 0.01382 -3.05078 D15 3.13508 0.00042 -0.00190 0.00605 0.00444 3.13952 D16 0.07220 0.00075 0.00101 0.01160 0.01323 0.08543 D17 -2.91822 0.00257 0.00644 0.04689 0.05399 -2.86423 D18 -0.98202 0.00516 -0.00244 0.05031 0.04768 -0.93433 D19 1.28910 -0.00199 0.01359 0.02727 0.04100 1.33010 D20 0.22795 0.00279 0.00820 0.04597 0.05457 0.28252 D21 2.16415 0.00538 -0.00069 0.04939 0.04826 2.21242 D22 -1.84792 -0.00177 0.01534 0.02635 0.04159 -1.80633 D23 0.00802 -0.00032 0.00071 -0.00312 -0.00241 0.00562 D24 -3.12859 -0.00009 0.00081 -0.00178 -0.00089 -3.12948 D25 3.07997 -0.00092 -0.00117 -0.00884 -0.01035 3.06962 D26 -0.05665 -0.00069 -0.00108 -0.00750 -0.00883 -0.06548 D27 1.83216 -0.00270 -0.00751 -0.05879 -0.06661 1.76555 D28 -2.49910 0.00017 -0.02188 -0.04820 -0.07054 -2.56965 D29 -0.32112 -0.00190 -0.01090 -0.06235 -0.07300 -0.39412 D30 -1.23379 -0.00213 -0.00497 -0.05296 -0.05789 -1.29168 D31 0.71813 0.00074 -0.01933 -0.04237 -0.06182 0.65631 D32 2.89611 -0.00134 -0.00836 -0.05652 -0.06428 2.83183 D33 -0.00870 -0.00014 -0.00060 -0.00046 -0.00109 -0.00979 D34 3.13996 0.00008 -0.00016 0.00050 0.00034 3.14030 D35 3.12809 -0.00037 -0.00066 -0.00179 -0.00255 3.12554 D36 -0.00644 -0.00015 -0.00022 -0.00082 -0.00111 -0.00756 D37 -0.32060 0.00099 -0.00397 -0.04695 -0.05309 -0.37370 D38 -2.40286 0.00006 -0.00106 -0.04411 -0.04609 -2.44895 D39 1.86276 0.00007 -0.00568 -0.04557 -0.05216 1.81060 D40 -1.98339 0.00736 -0.02255 0.16106 0.12976 -1.85363 D41 0.08987 -0.00199 -0.00419 -0.00059 -0.00199 0.08788 D42 0.23272 0.00142 0.00971 0.05028 0.05817 0.29090 D43 2.53127 -0.00369 -0.05236 -0.13627 -0.18968 2.34159 D44 -1.87100 -0.00149 0.01414 0.03529 0.04871 -1.82229 D45 0.42755 -0.00660 -0.04793 -0.15126 -0.19914 0.22840 D46 2.42147 0.00282 0.01516 0.05714 0.07141 2.49288 D47 -1.56316 -0.00229 -0.04691 -0.12941 -0.17645 -1.73961 Item Value Threshold Converged? Maximum Force 0.037702 0.000450 NO RMS Force 0.005458 0.000300 NO Maximum Displacement 0.348430 0.001800 NO RMS Displacement 0.052738 0.001200 NO Predicted change in Energy=-5.690071D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.540094 -1.807115 -0.021804 2 6 0 -3.140993 -1.780879 -0.052864 3 6 0 -2.436592 -0.563633 0.001205 4 6 0 -3.136582 0.642823 0.077427 5 6 0 -4.545558 0.610840 0.102600 6 6 0 -5.243620 -0.602827 0.059376 7 1 0 -5.053007 -2.763821 -0.063224 8 1 0 -2.609411 -2.727268 -0.116312 9 1 0 -5.129193 1.525176 0.150120 10 1 0 -6.330672 -0.582433 0.082125 11 8 0 -0.360390 0.562375 0.396054 12 8 0 -0.157594 2.895844 -0.496680 13 6 0 -0.941375 -0.683933 -0.036108 14 6 0 -2.541860 2.019110 0.032039 15 1 0 -2.698027 2.402491 -0.986088 16 1 0 -3.101749 2.730509 0.639793 17 1 0 -0.544924 -1.361788 0.731798 18 1 0 -0.512880 -0.901139 -1.013599 19 16 0 -0.776454 2.067302 0.512170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399692 0.000000 3 C 2.443665 1.407406 0.000000 4 C 2.825224 2.427205 1.396901 0.000000 5 C 2.421160 2.778001 2.416073 1.409564 0.000000 6 C 1.397085 2.412766 2.807904 2.447769 1.400766 7 H 1.086316 2.149902 3.419153 3.911226 3.416627 8 H 2.140829 1.087316 2.173704 3.416570 3.865172 9 H 3.388327 3.863178 3.411071 2.180443 1.085771 10 H 2.171823 3.410065 3.894966 3.421035 2.147313 11 O 4.822760 3.663894 2.394664 2.795575 4.195724 12 O 6.445901 5.565014 4.172494 3.778899 4.983433 13 C 3.769951 2.458026 1.500513 2.567510 3.832208 14 C 4.316925 3.847867 2.585072 1.499974 2.450104 15 H 4.695086 4.309026 3.137035 2.102338 2.794391 16 H 4.805890 4.564420 3.420760 2.162383 2.620335 17 H 4.089941 2.744250 2.179272 3.341161 4.504689 18 H 4.245340 2.933247 2.201002 3.233879 4.449099 19 S 5.427820 4.551792 3.152612 2.790761 4.061425 6 7 8 9 10 6 C 0.000000 7 H 2.172846 0.000000 8 H 3.388682 2.444445 0.000000 9 H 2.133008 4.294976 4.950107 0.000000 10 H 1.087482 2.532195 4.299706 2.426972 0.000000 11 O 5.031598 5.770197 4.017756 4.871237 6.087151 12 O 6.198190 7.495650 6.146176 5.197488 7.109172 13 C 4.304069 4.607840 2.638939 4.738424 5.391550 14 C 3.764944 5.402903 4.749176 2.636704 4.596263 15 H 4.074920 5.752250 5.203728 2.823334 4.821510 16 H 4.004450 5.872760 5.531855 2.408970 4.659670 17 H 4.806861 4.787543 2.616474 5.448710 5.874040 18 H 4.860058 4.998555 2.921526 5.343370 5.928650 19 S 5.224000 6.477634 5.171327 4.401286 6.168904 11 12 13 14 15 11 O 0.000000 12 O 2.506627 0.000000 13 C 1.441385 3.693405 0.000000 14 C 2.648282 2.594789 3.142075 0.000000 15 H 3.280379 2.633765 3.676180 1.099068 0.000000 16 H 3.503607 3.160215 4.096641 1.090380 1.707066 17 H 1.961932 4.448215 1.098336 3.988469 4.664416 18 H 2.037707 3.848443 1.089163 3.706478 3.961010 19 S 1.565695 1.444731 2.810178 1.830166 2.459587 16 17 18 19 16 H 0.000000 17 H 4.826252 0.000000 18 H 4.756555 1.805447 0.000000 19 S 2.421389 3.443908 3.347998 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 3.217517 0.378424 -0.042514 2 6 0 2.119459 1.244613 -0.098396 3 6 0 0.802344 0.749362 -0.071489 4 6 0 0.577781 -0.627394 0.002299 5 6 0 1.687242 -1.495405 0.052538 6 6 0 2.996957 -0.998887 0.036319 7 1 0 4.221202 0.793475 -0.063299 8 1 0 2.309240 2.313487 -0.159626 9 1 0 1.558366 -2.572492 0.099146 10 1 0 3.824304 -1.703434 0.077857 11 8 0 -1.525198 1.194509 0.273199 12 8 0 -3.141395 -0.483714 -0.651276 13 6 0 -0.277085 1.789807 -0.133523 14 6 0 -0.753150 -1.315349 -0.070243 15 1 0 -0.853604 -1.712613 -1.090066 16 1 0 -0.783736 -2.219448 0.538526 17 1 0 -0.170592 2.566716 0.635511 18 1 0 -0.450101 2.227708 -1.115656 19 16 0 -2.159295 -0.233175 0.378267 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4119559 0.6815740 0.5502212 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 340.4108893689 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: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\exo pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 -0.008174 0.001018 -0.005316 Ang= -1.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.628806351466E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-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 0.006437327 0.000702257 -0.000083822 2 6 -0.008204388 0.000528703 0.001609279 3 6 0.001921615 -0.013606809 -0.004127778 4 6 -0.006107102 0.013867247 -0.001543918 5 6 -0.006218764 -0.010480436 0.001454109 6 6 0.003215750 0.005739470 0.000138967 7 1 -0.002086355 0.000398419 -0.000021058 8 1 0.002312289 0.000016048 -0.000198853 9 1 0.001664709 0.002907919 0.000246839 10 1 -0.000650384 -0.002189535 -0.000040117 11 8 0.021406622 -0.037649105 0.007941770 12 8 0.006023208 0.010719761 -0.011892446 13 6 -0.005690530 0.029075579 0.006313209 14 6 -0.001877544 -0.017657650 -0.000373016 15 1 0.004411098 0.003854773 -0.007360766 16 1 -0.001988016 0.003701966 0.006953671 17 1 0.000934212 -0.007289373 0.002259310 18 1 -0.000255972 -0.001697043 -0.007546562 19 16 -0.015247776 0.019057806 0.006271184 ------------------------------------------------------------------- Cartesian Forces: Max 0.037649105 RMS 0.009499149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028418327 RMS 0.004925476 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 -- RFO/linear search Update second derivatives using D2CorX and points 15 16 DE= -7.23D-03 DEPred=-5.69D-03 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 4.89D-01 DXNew= 3.4376D+00 1.4676D+00 Trust test= 1.27D+00 RLast= 4.89D-01 DXMaxT set to 2.04D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00955 0.01814 0.01839 0.01850 0.02014 Eigenvalues --- 0.02017 0.02113 0.02144 0.02203 0.02285 Eigenvalues --- 0.03211 0.04211 0.05279 0.07005 0.07144 Eigenvalues --- 0.08203 0.09694 0.10096 0.12122 0.12655 Eigenvalues --- 0.12928 0.15446 0.16000 0.16010 0.16150 Eigenvalues --- 0.16551 0.22001 0.22609 0.23435 0.24487 Eigenvalues --- 0.25035 0.33649 0.33656 0.33688 0.33827 Eigenvalues --- 0.35164 0.37227 0.37245 0.37550 0.39793 Eigenvalues --- 0.40029 0.41332 0.41757 0.43745 0.45256 Eigenvalues --- 0.47435 0.48442 0.52739 0.59730 0.63434 Eigenvalues --- 1.29570 RFO step: Lambda=-1.62712880D-02 EMin= 9.54721099D-03 Quartic linear search produced a step of 0.38501. Iteration 1 RMS(Cart)= 0.04155018 RMS(Int)= 0.00483392 Iteration 2 RMS(Cart)= 0.00375151 RMS(Int)= 0.00192514 Iteration 3 RMS(Cart)= 0.00002835 RMS(Int)= 0.00192502 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00192502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64503 -0.00401 0.00026 -0.01284 -0.01249 2.63255 R2 2.64011 -0.00009 -0.00113 0.00345 0.00235 2.64246 R3 2.05284 0.00064 0.00047 0.00503 0.00550 2.05834 R4 2.65961 -0.00025 -0.00193 -0.00570 -0.00756 2.65205 R5 2.05473 0.00113 -0.00010 0.00381 0.00372 2.05845 R6 2.63976 0.00477 -0.00279 0.01140 0.00751 2.64727 R7 2.83556 0.00298 0.00498 0.02773 0.03349 2.86905 R8 2.66369 0.00175 -0.00001 0.00642 0.00630 2.66999 R9 2.83454 -0.00461 -0.00051 -0.02620 -0.02863 2.80591 R10 2.64707 -0.00481 0.00030 -0.01621 -0.01597 2.63109 R11 2.05181 0.00156 0.00008 0.00587 0.00595 2.05776 R12 2.05504 0.00061 0.00084 0.00594 0.00678 2.06182 R13 2.72382 -0.00514 -0.00544 -0.05158 -0.05510 2.66872 R14 2.95873 0.02842 0.03226 0.20237 0.23600 3.19473 R15 2.73015 0.01703 -0.00293 -0.00610 -0.00903 2.72112 R16 2.07555 0.00642 0.00153 0.02904 0.03057 2.10612 R17 2.05822 0.00701 -0.00014 0.03153 0.03139 2.08961 R18 2.07694 0.00754 -0.00187 0.01391 0.01204 2.08898 R19 2.06052 0.00731 -0.00434 0.01216 0.00782 2.06834 R20 3.45851 0.00307 -0.00287 0.01696 0.01308 3.47159 A1 2.08115 0.00149 -0.00066 0.00405 0.00339 2.08454 A2 2.08016 0.00133 -0.00074 0.01087 0.01012 2.09028 A3 2.12188 -0.00282 0.00140 -0.01491 -0.01352 2.10836 A4 2.11256 0.00023 0.00002 -0.00063 -0.00057 2.11199 A5 2.06425 0.00196 0.00076 0.02053 0.02127 2.08552 A6 2.10638 -0.00219 -0.00079 -0.01990 -0.02071 2.08566 A7 2.09240 -0.00146 0.00155 0.00047 0.00165 2.09405 A8 2.01356 0.00243 0.00423 0.02536 0.02938 2.04293 A9 2.17722 -0.00097 -0.00577 -0.02583 -0.03103 2.14619 A10 2.07404 -0.00080 -0.00121 -0.00579 -0.00636 2.06768 A11 2.20448 -0.00490 -0.00034 -0.02558 -0.02768 2.17680 A12 2.00169 0.00568 0.00133 0.03314 0.03545 2.03714 A13 2.11442 -0.00001 0.00057 0.00152 0.00179 2.11621 A14 2.11645 -0.00304 0.00017 -0.02594 -0.02564 2.09082 A15 2.05229 0.00305 -0.00074 0.02441 0.02382 2.07611 A16 2.09175 0.00054 -0.00027 0.00039 -0.00003 2.09172 A17 2.11852 -0.00253 0.00131 -0.01409 -0.01270 2.10583 A18 2.07288 0.00199 -0.00104 0.01370 0.01273 2.08561 A19 2.41317 -0.01917 -0.01680 -0.17089 -0.18468 2.22848 A20 1.90167 0.01436 0.00890 0.14915 0.16218 2.06386 A21 1.97336 -0.00349 -0.00346 -0.03911 -0.04987 1.92349 A22 2.01566 -0.00617 -0.00461 -0.08301 -0.08955 1.92611 A23 1.75028 -0.00285 -0.00486 0.01725 0.01277 1.76305 A24 1.85766 -0.00199 0.00109 -0.01433 -0.01280 1.84485 A25 1.94162 0.00148 0.00362 -0.00511 -0.00647 1.93515 A26 1.86686 0.00094 0.00183 0.05697 0.06226 1.92912 A27 1.95862 -0.00220 0.00605 -0.00115 0.00554 1.96416 A28 1.98088 0.00804 0.00171 0.06144 0.05952 2.04040 A29 1.78829 0.00283 -0.00462 0.01206 0.00339 1.79168 A30 1.95077 -0.00650 0.00003 -0.07608 -0.07841 1.87237 A31 1.90912 -0.00380 -0.00532 -0.05819 -0.06207 1.84705 A32 1.96667 0.00172 -0.08114 0.04333 -0.04075 1.92592 A33 1.78398 0.00260 -0.00082 0.03659 0.03313 1.81711 A34 1.81843 -0.00165 -0.00781 0.01941 0.00900 1.82743 D1 0.00403 -0.00003 0.00030 -0.00226 -0.00232 0.00171 D2 -3.14144 -0.00037 -0.00075 -0.00395 -0.00498 3.13677 D3 -3.13946 0.00015 0.00085 0.00088 0.00160 -3.13786 D4 -0.00175 -0.00019 -0.00020 -0.00081 -0.00106 -0.00281 D5 0.00487 0.00036 0.00073 0.00393 0.00458 0.00946 D6 3.13774 0.00015 0.00015 0.00451 0.00491 -3.14053 D7 -3.13477 0.00017 0.00017 0.00068 0.00059 -3.13418 D8 -0.00190 -0.00005 -0.00041 0.00126 0.00092 -0.00098 D9 -0.00818 -0.00061 -0.00166 -0.00739 -0.00860 -0.01678 D10 3.13830 -0.00087 -0.00142 -0.00701 -0.00892 3.12939 D11 3.13739 -0.00027 -0.00059 -0.00575 -0.00604 3.13135 D12 0.00068 -0.00054 -0.00035 -0.00537 -0.00635 -0.00567 D13 0.00330 0.00093 0.00194 0.01507 0.01684 0.02015 D14 -3.05078 0.00088 0.00532 -0.01253 -0.00842 -3.05921 D15 3.13952 0.00123 0.00171 0.01482 0.01736 -3.12630 D16 0.08543 0.00118 0.00509 -0.01278 -0.00790 0.07753 D17 -2.86423 0.00243 0.02079 -0.00801 0.01018 -2.85405 D18 -0.93433 0.00553 0.01836 0.07928 0.09437 -0.83996 D19 1.33010 -0.00157 0.01579 -0.04515 -0.02693 1.30317 D20 0.28252 0.00216 0.02101 -0.00771 0.00974 0.29226 D21 2.21242 0.00525 0.01858 0.07959 0.09393 2.30635 D22 -1.80633 -0.00185 0.01601 -0.04485 -0.02737 -1.83370 D23 0.00562 -0.00062 -0.00093 -0.01357 -0.01476 -0.00914 D24 -3.12948 -0.00022 -0.00034 -0.01035 -0.01113 -3.14061 D25 3.06962 -0.00106 -0.00398 0.00825 0.00556 3.07518 D26 -0.06548 -0.00066 -0.00340 0.01146 0.00919 -0.05628 D27 1.76555 -0.00206 -0.02564 0.02906 0.00595 1.77150 D28 -2.56965 0.00074 -0.02716 0.07472 0.04980 -2.51985 D29 -0.39412 0.00024 -0.02811 0.04415 0.01759 -0.37653 D30 -1.29168 -0.00185 -0.02229 0.00401 -0.01716 -1.30884 D31 0.65631 0.00096 -0.02380 0.04967 0.02669 0.68300 D32 2.83183 0.00045 -0.02475 0.01911 -0.00551 2.82632 D33 -0.00979 -0.00003 -0.00042 0.00405 0.00407 -0.00571 D34 3.14030 0.00020 0.00013 0.00362 0.00388 -3.13901 D35 3.12554 -0.00044 -0.00098 0.00077 0.00030 3.12584 D36 -0.00756 -0.00020 -0.00043 0.00034 0.00010 -0.00746 D37 -0.37370 -0.00058 -0.02044 0.07304 0.04977 -0.32392 D38 -2.44895 -0.00093 -0.01774 0.04952 0.02591 -2.42304 D39 1.81060 -0.00068 -0.02008 0.05290 0.03222 1.84282 D40 -1.85363 0.00112 0.04996 -0.11118 -0.06276 -1.91639 D41 0.08788 0.00128 -0.00077 -0.05220 -0.05190 0.03597 D42 0.29090 -0.00111 0.02240 -0.01752 0.00775 0.29865 D43 2.34159 0.00119 -0.07303 0.05189 -0.02028 2.32131 D44 -1.82229 -0.00334 0.01875 -0.08004 -0.05602 -1.87831 D45 0.22840 -0.00104 -0.07667 -0.01063 -0.08405 0.14435 D46 2.49288 -0.00099 0.02749 -0.01905 0.00841 2.50129 D47 -1.73961 0.00131 -0.06793 0.05036 -0.01962 -1.75923 Item Value Threshold Converged? Maximum Force 0.028418 0.000450 NO RMS Force 0.004925 0.000300 NO Maximum Displacement 0.274480 0.001800 NO RMS Displacement 0.042036 0.001200 NO Predicted change in Energy=-1.061604D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.542777 -1.814500 -0.024292 2 6 0 -3.150293 -1.780304 -0.046763 3 6 0 -2.456032 -0.561918 0.008792 4 6 0 -3.164285 0.645286 0.067880 5 6 0 -4.576111 0.597235 0.094744 6 6 0 -5.258473 -0.615680 0.052770 7 1 0 -5.060884 -2.771751 -0.064887 8 1 0 -2.591786 -2.713862 -0.102210 9 1 0 -5.148247 1.522645 0.139701 10 1 0 -6.349355 -0.619332 0.072616 11 8 0 -0.215142 0.512615 0.399829 12 8 0 -0.168794 2.913766 -0.525772 13 6 0 -0.939395 -0.630166 -0.005014 14 6 0 -2.542781 1.993224 0.029221 15 1 0 -2.642271 2.437256 -0.978219 16 1 0 -3.067495 2.715452 0.662489 17 1 0 -0.581132 -1.382557 0.735045 18 1 0 -0.574411 -0.871551 -1.020522 19 16 0 -0.771311 2.105776 0.502622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393085 0.000000 3 C 2.434042 1.403406 0.000000 4 C 2.821220 2.428338 1.400877 0.000000 5 C 2.414901 2.775909 2.417800 1.412899 0.000000 6 C 1.398331 2.410534 2.803302 2.444563 1.392315 7 H 1.089225 2.152592 3.416730 3.910352 3.407426 8 H 2.149718 1.089283 2.159077 3.411827 3.865191 9 H 3.395590 3.864720 3.407428 2.170489 1.088919 10 H 2.168305 3.405306 3.894270 3.426946 2.150563 11 O 4.931913 3.751271 2.515774 2.970730 4.372447 12 O 6.460628 5.581495 4.194949 3.804128 5.017549 13 C 3.793070 2.492515 1.518234 2.565585 3.839553 14 C 4.301350 3.822872 2.556696 1.484822 2.467288 15 H 4.753876 4.348967 3.162898 2.139622 2.876920 16 H 4.813377 4.552111 3.397405 2.156042 2.661785 17 H 4.056821 2.714777 2.171668 3.351110 4.504378 18 H 4.198756 2.899863 2.166992 3.192625 4.406217 19 S 5.465360 4.589444 3.193547 2.836962 4.113218 6 7 8 9 10 6 C 0.000000 7 H 2.168300 0.000000 8 H 3.396705 2.470059 0.000000 9 H 2.142928 4.300154 4.953989 0.000000 10 H 1.091070 2.512364 4.305456 2.456670 0.000000 11 O 5.179642 5.872328 4.038643 5.042158 6.246355 12 O 6.220654 7.514657 6.141702 5.212775 7.144242 13 C 4.319488 4.645067 2.661134 4.729690 5.410528 14 C 3.765888 5.390239 4.709176 2.649925 4.617070 15 H 4.150647 5.815292 5.225320 2.892434 4.918278 16 H 4.033433 5.883203 5.503501 2.454715 4.715861 17 H 4.788644 4.757933 2.552665 5.445473 5.856085 18 H 4.812261 4.965122 2.882223 5.291339 5.882903 19 S 5.267192 6.520182 5.187376 4.430499 6.222997 11 12 13 14 15 11 O 0.000000 12 O 2.573794 0.000000 13 C 1.412228 3.663942 0.000000 14 C 2.783426 2.605999 3.074767 0.000000 15 H 3.390313 2.559269 3.640878 1.105441 0.000000 16 H 3.613503 3.139070 4.020886 1.094517 1.717594 17 H 1.959080 4.496452 1.114510 3.967638 4.666321 18 H 2.015536 3.839001 1.105774 3.630891 3.902056 19 S 1.690579 1.439955 2.787710 1.837085 2.408995 16 17 18 19 16 H 0.000000 17 H 4.793845 0.000000 18 H 4.681301 1.828439 0.000000 19 S 2.381117 3.501237 3.350107 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 3.228550 0.402268 -0.050889 2 6 0 2.124812 1.250500 -0.105201 3 6 0 0.818101 0.739836 -0.069468 4 6 0 0.608836 -0.643488 0.001795 5 6 0 1.736235 -1.493049 0.060985 6 6 0 3.029986 -0.979001 0.038542 7 1 0 4.233867 0.820709 -0.076534 8 1 0 2.278438 2.326928 -0.170307 9 1 0 1.598534 -2.571827 0.115941 10 1 0 3.880076 -1.661482 0.083255 11 8 0 -1.607368 1.316972 0.266879 12 8 0 -3.134322 -0.532345 -0.667389 13 6 0 -0.317950 1.745870 -0.117612 14 6 0 -0.720869 -1.301748 -0.055428 15 1 0 -0.902679 -1.721495 -1.061786 16 1 0 -0.779371 -2.185766 0.587268 17 1 0 -0.138236 2.564922 0.616548 18 1 0 -0.429924 2.151019 -1.140379 19 16 0 -2.178337 -0.270447 0.377108 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3701962 0.6699452 0.5407726 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 338.7685519131 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: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\exo pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.003504 0.000590 -0.004263 Ang= 0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.701875256431E-01 A.U. after 18 cycles NFock= 17 Conv=0.38D-08 -V/T= 0.9980 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 0.000917972 -0.001856166 -0.000086790 2 6 0.000405560 -0.002082022 0.001320707 3 6 0.013272273 0.006266842 0.001560964 4 6 -0.004153959 0.001783175 -0.001752623 5 6 0.000144972 0.000698306 0.000614889 6 6 -0.001761408 0.001415728 -0.000025333 7 1 -0.000632215 0.000876945 -0.000092963 8 1 0.000242722 -0.000625667 -0.000172604 9 1 0.000558860 0.000650457 0.000127663 10 1 0.000955167 -0.001114438 0.000041249 11 8 -0.002561837 0.010834503 0.007370603 12 8 0.007233617 0.009208957 -0.014072472 13 6 -0.010676621 -0.000692512 -0.002668386 14 6 0.007999300 -0.004584193 -0.000339525 15 1 -0.000988451 -0.000974341 -0.005852979 16 1 -0.004467651 0.002517769 0.005797922 17 1 -0.000001104 -0.002302832 -0.002009416 18 1 0.000106571 -0.001848498 -0.002298744 19 16 -0.006593769 -0.018172014 0.012537838 ------------------------------------------------------------------- Cartesian Forces: Max 0.018172014 RMS 0.005343740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018244444 RMS 0.002719179 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 -- RFO/linear search Update second derivatives using D2CorX and points 16 17 DE= -7.31D-03 DEPred=-1.06D-02 R= 6.88D-01 TightC=F SS= 1.41D+00 RLast= 4.57D-01 DXNew= 3.4376D+00 1.3705D+00 Trust test= 6.88D-01 RLast= 4.57D-01 DXMaxT set to 2.04D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00994 0.01816 0.01836 0.01867 0.02018 Eigenvalues --- 0.02023 0.02121 0.02150 0.02203 0.02288 Eigenvalues --- 0.03568 0.04465 0.05063 0.06531 0.07391 Eigenvalues --- 0.07917 0.10177 0.11286 0.12649 0.12990 Eigenvalues --- 0.13446 0.15831 0.16000 0.16007 0.16104 Eigenvalues --- 0.16938 0.22001 0.22609 0.23475 0.24474 Eigenvalues --- 0.24956 0.33635 0.33659 0.33686 0.33842 Eigenvalues --- 0.35052 0.37227 0.37269 0.37463 0.39762 Eigenvalues --- 0.40184 0.41106 0.41690 0.44528 0.45257 Eigenvalues --- 0.47691 0.48455 0.52820 0.59847 0.63456 Eigenvalues --- 1.26945 RFO step: Lambda=-2.68446824D-03 EMin= 9.94415579D-03 Quartic linear search produced a step of -0.14989. Iteration 1 RMS(Cart)= 0.03915728 RMS(Int)= 0.00145521 Iteration 2 RMS(Cart)= 0.00177231 RMS(Int)= 0.00047363 Iteration 3 RMS(Cart)= 0.00000237 RMS(Int)= 0.00047363 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63255 0.00054 0.00187 -0.00153 0.00038 2.63293 R2 2.64246 0.00140 -0.00035 0.00421 0.00398 2.64645 R3 2.05834 -0.00047 -0.00082 -0.00040 -0.00123 2.05711 R4 2.65205 0.00213 0.00113 0.00326 0.00429 2.65635 R5 2.05845 0.00067 -0.00056 0.00171 0.00115 2.05960 R6 2.64727 -0.00016 -0.00113 0.00226 0.00107 2.64835 R7 2.86905 -0.01024 -0.00502 -0.01828 -0.02370 2.84535 R8 2.66999 -0.00074 -0.00094 -0.00132 -0.00230 2.66769 R9 2.80591 -0.00366 0.00429 -0.00902 -0.00429 2.80162 R10 2.63109 0.00071 0.00239 -0.00193 0.00056 2.63165 R11 2.05776 0.00026 -0.00089 0.00087 -0.00003 2.05773 R12 2.06182 -0.00095 -0.00102 -0.00150 -0.00252 2.05931 R13 2.66872 0.00411 0.00826 0.00591 0.01358 2.68231 R14 3.19473 -0.00839 -0.03537 -0.00468 -0.04023 3.15450 R15 2.72112 0.01824 0.00135 0.01769 0.01904 2.74016 R16 2.10612 0.00022 -0.00458 0.00429 -0.00029 2.10582 R17 2.08961 0.00255 -0.00471 0.00904 0.00433 2.09394 R18 2.08898 0.00503 -0.00181 0.01171 0.00990 2.09888 R19 2.06834 0.00716 -0.00117 0.01584 0.01467 2.08301 R20 3.47159 -0.00202 -0.00196 0.00635 0.00492 3.47650 A1 2.08454 0.00040 -0.00051 0.00274 0.00224 2.08678 A2 2.09028 0.00080 -0.00152 0.00455 0.00303 2.09331 A3 2.10836 -0.00120 0.00203 -0.00729 -0.00527 2.10309 A4 2.11199 -0.00063 0.00009 -0.00336 -0.00350 2.10849 A5 2.08552 0.00020 -0.00319 0.00300 -0.00008 2.08544 A6 2.08566 0.00043 0.00310 0.00038 0.00359 2.08925 A7 2.09405 -0.00079 -0.00025 -0.00139 -0.00133 2.09272 A8 2.04293 -0.00321 -0.00440 -0.00207 -0.00558 2.03735 A9 2.14619 0.00400 0.00465 0.00348 0.00692 2.15311 A10 2.06768 0.00187 0.00095 0.00477 0.00565 2.07333 A11 2.17680 -0.00297 0.00415 -0.01718 -0.01341 2.16339 A12 2.03714 0.00111 -0.00531 0.01228 0.00744 2.04457 A13 2.11621 -0.00091 -0.00027 -0.00400 -0.00436 2.11185 A14 2.09082 -0.00039 0.00384 -0.00485 -0.00096 2.08986 A15 2.07611 0.00129 -0.00357 0.00883 0.00530 2.08142 A16 2.09172 0.00006 0.00001 0.00110 0.00118 2.09290 A17 2.10583 -0.00118 0.00190 -0.00725 -0.00538 2.10045 A18 2.08561 0.00112 -0.00191 0.00615 0.00420 2.08982 A19 2.22848 -0.00057 0.02768 -0.02430 0.00092 2.22940 A20 2.06386 -0.00203 -0.02431 -0.00183 -0.02836 2.03549 A21 1.92349 -0.00058 0.00748 -0.01152 -0.00274 1.92074 A22 1.92611 0.00014 0.01342 -0.00297 0.01133 1.93744 A23 1.76305 0.00157 -0.00191 0.00552 0.00417 1.76723 A24 1.84485 0.00224 0.00192 0.02193 0.02408 1.86893 A25 1.93515 -0.00127 0.00097 -0.01066 -0.00906 1.92609 A26 1.92912 -0.00208 -0.00933 -0.00363 -0.01325 1.91587 A27 1.96416 -0.00160 -0.00083 -0.00579 -0.00658 1.95758 A28 2.04040 -0.00023 -0.00892 -0.00283 -0.01182 2.02858 A29 1.79168 0.00176 -0.00051 0.01819 0.01812 1.80980 A30 1.87237 0.00195 0.01175 -0.00039 0.01181 1.88418 A31 1.84705 0.00069 0.00930 -0.00259 0.00654 1.85359 A32 1.92592 -0.00113 0.00611 -0.04997 -0.04394 1.88198 A33 1.81711 0.00106 -0.00497 0.00352 -0.00230 1.81480 A34 1.82743 -0.00067 -0.00135 -0.02257 -0.02433 1.80310 D1 0.00171 -0.00006 0.00035 -0.00476 -0.00437 -0.00266 D2 3.13677 0.00007 0.00075 -0.00168 -0.00083 3.13593 D3 -3.13786 -0.00009 -0.00024 -0.00370 -0.00396 3.14137 D4 -0.00281 0.00004 0.00016 -0.00062 -0.00042 -0.00323 D5 0.00946 0.00006 -0.00069 0.00532 0.00459 0.01405 D6 -3.14053 0.00008 -0.00074 0.00552 0.00474 -3.13579 D7 -3.13418 0.00010 -0.00009 0.00427 0.00419 -3.12999 D8 -0.00098 0.00011 -0.00014 0.00447 0.00434 0.00336 D9 -0.01678 0.00002 0.00129 -0.00251 -0.00114 -0.01792 D10 3.12939 0.00011 0.00134 -0.00688 -0.00535 3.12403 D11 3.13135 -0.00011 0.00090 -0.00559 -0.00467 3.12668 D12 -0.00567 -0.00002 0.00095 -0.00996 -0.00888 -0.01455 D13 0.02015 0.00006 -0.00252 0.00908 0.00642 0.02657 D14 -3.05921 -0.00008 0.00126 0.01125 0.01227 -3.04693 D15 -3.12630 -0.00006 -0.00260 0.01370 0.01089 -3.11541 D16 0.07753 -0.00020 0.00118 0.01587 0.01674 0.09427 D17 -2.85405 0.00128 -0.00153 0.08198 0.08014 -2.77391 D18 -0.83996 0.00155 -0.01415 0.07916 0.06520 -0.77476 D19 1.30317 -0.00036 0.00404 0.05586 0.05954 1.36271 D20 0.29226 0.00139 -0.00146 0.07749 0.07580 0.36806 D21 2.30635 0.00166 -0.01408 0.07466 0.06086 2.36721 D22 -1.83370 -0.00025 0.00410 0.05137 0.05520 -1.77851 D23 -0.00914 -0.00006 0.00221 -0.00856 -0.00622 -0.01536 D24 -3.14061 -0.00008 0.00167 -0.00627 -0.00452 3.13805 D25 3.07518 -0.00008 -0.00083 -0.01160 -0.01242 3.06276 D26 -0.05628 -0.00010 -0.00138 -0.00930 -0.01072 -0.06701 D27 1.77150 -0.00013 -0.00089 -0.06140 -0.06255 1.70895 D28 -2.51985 -0.00021 -0.00746 -0.04463 -0.05230 -2.57215 D29 -0.37653 -0.00084 -0.00264 -0.05559 -0.05847 -0.43500 D30 -1.30884 -0.00030 0.00257 -0.05904 -0.05674 -1.36558 D31 0.68300 -0.00038 -0.00400 -0.04227 -0.04650 0.63650 D32 2.82632 -0.00101 0.00083 -0.05324 -0.05267 2.77365 D33 -0.00571 -0.00001 -0.00061 0.00137 0.00071 -0.00500 D34 -3.13901 -0.00001 -0.00058 0.00124 0.00061 -3.13840 D35 3.12584 0.00001 -0.00004 -0.00098 -0.00101 3.12482 D36 -0.00746 0.00000 -0.00002 -0.00112 -0.00112 -0.00857 D37 -0.32392 -0.00178 -0.00746 -0.12457 -0.13163 -0.45555 D38 -2.42304 -0.00111 -0.00388 -0.11318 -0.11631 -2.53935 D39 1.84282 -0.00114 -0.00483 -0.11141 -0.11673 1.72610 D40 -1.91639 0.00178 0.00941 0.12133 0.13035 -1.78604 D41 0.03597 0.00107 0.00778 0.07625 0.08433 0.12031 D42 0.29865 0.00062 -0.00116 0.01482 0.01328 0.31192 D43 2.32131 -0.00047 0.00304 -0.04843 -0.04539 2.27591 D44 -1.87831 0.00195 0.00840 0.02206 0.02980 -1.84851 D45 0.14435 0.00087 0.01260 -0.04119 -0.02887 0.11548 D46 2.50129 -0.00111 -0.00126 0.00289 0.00148 2.50277 D47 -1.75923 -0.00220 0.00294 -0.06036 -0.05720 -1.81643 Item Value Threshold Converged? Maximum Force 0.018244 0.000450 NO RMS Force 0.002719 0.000300 NO Maximum Displacement 0.173073 0.001800 NO RMS Displacement 0.039750 0.001200 NO Predicted change in Energy=-1.721556D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.531680 -1.811692 -0.019549 2 6 0 -3.139296 -1.772716 -0.051084 3 6 0 -2.451980 -0.547700 0.002431 4 6 0 -3.170032 0.654088 0.066883 5 6 0 -4.580119 0.602190 0.109374 6 6 0 -5.254552 -0.615570 0.069754 7 1 0 -5.049480 -2.768289 -0.062012 8 1 0 -2.577844 -2.704659 -0.115239 9 1 0 -5.153307 1.526474 0.162951 10 1 0 -6.343732 -0.631512 0.100760 11 8 0 -0.255804 0.517731 0.491415 12 8 0 -0.148166 2.823396 -0.530197 13 6 0 -0.947828 -0.613738 -0.014173 14 6 0 -2.543975 1.996776 0.010251 15 1 0 -2.608021 2.397881 -1.023491 16 1 0 -3.094536 2.737993 0.612331 17 1 0 -0.592823 -1.412533 0.676973 18 1 0 -0.569482 -0.795191 -1.039716 19 16 0 -0.788317 2.098707 0.550366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393285 0.000000 3 C 2.433785 1.405679 0.000000 4 C 2.818090 2.429864 1.401444 0.000000 5 C 2.417808 2.782426 2.421293 1.411682 0.000000 6 C 1.400439 2.414103 2.804202 2.440751 1.392612 7 H 1.088576 2.154086 3.417920 3.906611 3.407315 8 H 2.150354 1.089891 2.163831 3.415412 3.872313 9 H 3.400453 3.871266 3.409564 2.168794 1.088906 10 H 2.165833 3.404968 3.893896 3.424367 2.152307 11 O 4.895958 3.722228 2.489465 2.948142 4.341980 12 O 6.400000 5.504603 4.117711 3.767502 4.998502 13 C 3.778772 2.479340 1.505693 2.559716 3.832400 14 C 4.296079 3.816706 2.546150 1.482554 2.469936 15 H 4.735913 4.315288 3.123030 2.132038 2.897769 16 H 4.812929 4.559453 3.403033 2.155428 2.649826 17 H 4.019834 2.672887 2.158567 3.359336 4.503311 18 H 4.215806 2.921796 2.165900 3.176135 4.399806 19 S 5.443233 4.569109 3.173559 2.827232 4.100220 6 7 8 9 10 6 C 0.000000 7 H 2.166475 0.000000 8 H 3.400483 2.473028 0.000000 9 H 2.146460 4.301904 4.961138 0.000000 10 H 1.089738 2.503477 4.304243 2.465337 0.000000 11 O 5.142922 5.838111 4.017922 5.011086 6.207756 12 O 6.185597 7.450437 6.052679 5.216694 7.121765 13 C 4.307542 4.633350 2.653134 4.722069 5.397157 14 C 3.764986 5.384108 4.703232 2.655770 4.621066 15 H 4.156946 5.794349 5.182833 2.940319 4.939302 16 H 4.025722 5.881809 5.515323 2.430690 4.708773 17 H 4.768185 4.716563 2.497499 5.449770 5.832236 18 H 4.817994 4.991933 2.921342 5.277119 5.888076 19 S 5.248384 6.497704 5.168923 4.419352 6.206358 11 12 13 14 15 11 O 0.000000 12 O 2.524158 0.000000 13 C 1.419415 3.566459 0.000000 14 C 2.766734 2.591386 3.059913 0.000000 15 H 3.370880 2.544659 3.583967 1.110680 0.000000 16 H 3.605910 3.161291 4.029263 1.102280 1.740197 17 H 1.968230 4.426971 1.114354 3.984332 4.633774 18 H 2.041206 3.678491 1.108066 3.577169 3.788353 19 S 1.669291 1.450029 2.775159 1.839686 2.424429 16 17 18 19 16 H 0.000000 17 H 4.846608 0.000000 18 H 4.646348 1.824467 0.000000 19 S 2.393987 3.518956 3.309214 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 3.210131 0.425473 -0.044446 2 6 0 2.098835 1.263120 -0.112359 3 6 0 0.796451 0.734891 -0.085885 4 6 0 0.606197 -0.651605 -0.011870 5 6 0 1.739112 -1.490083 0.067552 6 6 0 3.026558 -0.959346 0.054579 7 1 0 4.212384 0.849749 -0.066283 8 1 0 2.243107 2.341040 -0.184046 9 1 0 1.609049 -2.569444 0.129025 10 1 0 3.886629 -1.625893 0.113930 11 8 0 -1.596024 1.276962 0.337981 12 8 0 -3.092772 -0.468518 -0.703372 13 6 0 -0.337033 1.724482 -0.140983 14 6 0 -0.718979 -1.311148 -0.094799 15 1 0 -0.893340 -1.675244 -1.129518 16 1 0 -0.766214 -2.227663 0.515766 17 1 0 -0.133372 2.577352 0.546709 18 1 0 -0.493842 2.091716 -1.174598 19 16 0 -2.167604 -0.290241 0.398838 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3780498 0.6765298 0.5481988 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 339.5235960832 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: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\exo pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004425 0.000009 -0.001890 Ang= -0.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.724916992173E-01 A.U. after 17 cycles NFock= 16 Conv=0.59D-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 0.000725981 -0.000351817 0.000037698 2 6 -0.001332677 -0.000933849 0.001096808 3 6 0.004485439 0.002687723 0.001034393 4 6 -0.002711299 0.000457819 -0.001716586 5 6 -0.000534134 -0.000493915 0.000534517 6 6 -0.000309118 0.000516836 -0.000027552 7 1 -0.000476338 0.000454113 -0.000052632 8 1 0.000098180 -0.000094489 -0.000029914 9 1 0.000306684 0.000333871 0.000095770 10 1 0.000348035 -0.000683769 0.000022977 11 8 -0.000969437 -0.001257583 0.008414069 12 8 0.005641127 0.008227914 -0.007968460 13 6 -0.003642318 0.001872919 -0.002146947 14 6 0.005123812 -0.001097662 0.002563481 15 1 0.000387445 -0.000732484 -0.002538509 16 1 -0.002060291 0.000843017 0.002233050 17 1 0.001656807 -0.001255825 -0.001659083 18 1 0.000393971 0.000394029 -0.000778972 19 16 -0.007131869 -0.008886848 0.000885892 ------------------------------------------------------------------- Cartesian Forces: Max 0.008886848 RMS 0.002941831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012540630 RMS 0.001582073 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 -- RFO/linear search Update second derivatives using D2CorX and points 16 17 18 DE= -2.30D-03 DEPred=-1.72D-03 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 3.61D-01 DXNew= 3.4376D+00 1.0842D+00 Trust test= 1.34D+00 RLast= 3.61D-01 DXMaxT set to 2.04D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00568 0.01809 0.01824 0.01873 0.02017 Eigenvalues --- 0.02024 0.02122 0.02151 0.02202 0.02289 Eigenvalues --- 0.03489 0.04372 0.05234 0.06596 0.07381 Eigenvalues --- 0.08075 0.10328 0.11513 0.12634 0.13090 Eigenvalues --- 0.14185 0.15835 0.16000 0.16010 0.16047 Eigenvalues --- 0.17320 0.22000 0.22508 0.23167 0.24201 Eigenvalues --- 0.24792 0.33634 0.33659 0.33685 0.33837 Eigenvalues --- 0.35000 0.37221 0.37236 0.37356 0.39605 Eigenvalues --- 0.40170 0.41133 0.41685 0.44469 0.45364 Eigenvalues --- 0.48215 0.48464 0.52739 0.60411 0.63528 Eigenvalues --- 1.15362 RFO step: Lambda=-2.36155695D-03 EMin= 5.68030743D-03 Quartic linear search produced a step of 0.74983. Iteration 1 RMS(Cart)= 0.05606892 RMS(Int)= 0.00555567 Iteration 2 RMS(Cart)= 0.00599140 RMS(Int)= 0.00139335 Iteration 3 RMS(Cart)= 0.00005511 RMS(Int)= 0.00139256 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00139256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63293 -0.00020 0.00028 -0.00308 -0.00261 2.63032 R2 2.64645 -0.00020 0.00299 0.00078 0.00427 2.65072 R3 2.05711 -0.00017 -0.00092 -0.00003 -0.00095 2.05616 R4 2.65635 0.00150 0.00322 0.00531 0.00821 2.66455 R5 2.05960 0.00013 0.00086 0.00070 0.00156 2.06116 R6 2.64835 -0.00020 0.00080 0.00117 0.00175 2.65009 R7 2.84535 -0.00174 -0.01777 -0.00513 -0.02374 2.82161 R8 2.66769 0.00017 -0.00172 0.00055 -0.00135 2.66634 R9 2.80162 -0.00093 -0.00321 -0.00404 -0.00617 2.79545 R10 2.63165 -0.00012 0.00042 -0.00318 -0.00243 2.62922 R11 2.05773 0.00013 -0.00002 0.00091 0.00089 2.05862 R12 2.05931 -0.00034 -0.00189 -0.00080 -0.00268 2.05662 R13 2.68231 0.00021 0.01018 0.00104 0.00983 2.69214 R14 3.15450 -0.00049 -0.03016 -0.01085 -0.04153 3.11297 R15 2.74016 0.01254 0.01428 0.01998 0.03426 2.77441 R16 2.10582 0.00040 -0.00022 0.00449 0.00427 2.11009 R17 2.09394 0.00079 0.00325 0.00664 0.00989 2.10383 R18 2.09888 0.00208 0.00742 0.00913 0.01656 2.11544 R19 2.08301 0.00282 0.01100 0.01255 0.02355 2.10656 R20 3.47650 -0.00294 0.00369 0.00313 0.00794 3.48444 A1 2.08678 0.00030 0.00168 0.00245 0.00421 2.09099 A2 2.09331 0.00050 0.00227 0.00661 0.00884 2.10215 A3 2.10309 -0.00080 -0.00395 -0.00906 -0.01305 2.09004 A4 2.10849 0.00018 -0.00262 0.00043 -0.00296 2.10554 A5 2.08544 -0.00005 -0.00006 0.00207 0.00239 2.08783 A6 2.08925 -0.00012 0.00269 -0.00250 0.00057 2.08982 A7 2.09272 -0.00110 -0.00100 -0.00585 -0.00598 2.08674 A8 2.03735 -0.00048 -0.00418 0.00504 0.00395 2.04130 A9 2.15311 0.00158 0.00519 0.00081 0.00203 2.15514 A10 2.07333 0.00092 0.00423 0.00514 0.00933 2.08266 A11 2.16339 -0.00191 -0.01005 -0.01915 -0.03120 2.13219 A12 2.04457 0.00099 0.00558 0.01452 0.02212 2.06669 A13 2.11185 -0.00026 -0.00327 -0.00214 -0.00590 2.10595 A14 2.08986 -0.00032 -0.00072 -0.00628 -0.00675 2.08311 A15 2.08142 0.00058 0.00398 0.00843 0.01264 2.09406 A16 2.09290 -0.00004 0.00088 -0.00025 0.00086 2.09375 A17 2.10045 -0.00069 -0.00403 -0.00832 -0.01246 2.08798 A18 2.08982 0.00073 0.00315 0.00857 0.01161 2.10143 A19 2.22940 -0.00228 0.00069 -0.03505 -0.04217 2.18724 A20 2.03549 -0.00003 -0.02127 -0.00024 -0.02810 2.00739 A21 1.92074 0.00056 -0.00206 0.00983 0.00954 1.93029 A22 1.93744 0.00071 0.00849 0.00348 0.01335 1.95079 A23 1.76723 -0.00038 0.00313 -0.00428 0.00093 1.76815 A24 1.86893 -0.00001 0.01805 0.00613 0.02634 1.89527 A25 1.92609 -0.00106 -0.00679 -0.01710 -0.02431 1.90178 A26 1.91587 -0.00063 -0.00994 0.00026 -0.00981 1.90606 A27 1.95758 -0.00128 -0.00493 -0.00932 -0.01343 1.94416 A28 2.02858 0.00065 -0.00886 0.00058 -0.00969 2.01889 A29 1.80980 0.00101 0.01359 0.01962 0.03299 1.84279 A30 1.88418 -0.00017 0.00885 -0.00587 0.00333 1.88751 A31 1.85359 0.00052 0.00490 -0.00306 0.00185 1.85544 A32 1.88198 0.00139 -0.03295 0.03909 0.00726 1.88924 A33 1.81480 0.00144 -0.00173 0.01057 0.00444 1.81924 A34 1.80310 0.00162 -0.01824 0.00901 -0.00939 1.79371 D1 -0.00266 -0.00005 -0.00327 -0.00221 -0.00545 -0.00811 D2 3.13593 -0.00010 -0.00062 -0.00310 -0.00361 3.13232 D3 3.14137 0.00000 -0.00297 -0.00140 -0.00439 3.13698 D4 -0.00323 -0.00006 -0.00032 -0.00229 -0.00255 -0.00578 D5 0.01405 0.00009 0.00344 0.00416 0.00754 0.02158 D6 -3.13579 0.00009 0.00355 0.00531 0.00881 -3.12698 D7 -3.12999 0.00005 0.00314 0.00336 0.00651 -3.12348 D8 0.00336 0.00005 0.00325 0.00452 0.00779 0.01114 D9 -0.01792 -0.00009 -0.00086 -0.00492 -0.00561 -0.02353 D10 3.12403 -0.00021 -0.00401 -0.00478 -0.00862 3.11541 D11 3.12668 -0.00004 -0.00350 -0.00403 -0.00745 3.11923 D12 -0.01455 -0.00016 -0.00666 -0.00389 -0.01046 -0.02501 D13 0.02657 0.00020 0.00482 0.01002 0.01468 0.04125 D14 -3.04693 -0.00001 0.00920 0.00027 0.00927 -3.03766 D15 -3.11541 0.00033 0.00816 0.00988 0.01790 -3.09751 D16 0.09427 0.00012 0.01255 0.00012 0.01249 0.10676 D17 -2.77391 0.00118 0.06009 0.07726 0.13655 -2.63736 D18 -0.77476 0.00108 0.04889 0.07867 0.12684 -0.64792 D19 1.36271 0.00061 0.04464 0.06612 0.11164 1.47435 D20 0.36806 0.00106 0.05684 0.07740 0.13341 0.50147 D21 2.36721 0.00096 0.04563 0.07881 0.12371 2.49091 D22 -1.77851 0.00048 0.04139 0.06627 0.10850 -1.67001 D23 -0.01536 -0.00018 -0.00467 -0.00824 -0.01278 -0.02815 D24 3.13805 -0.00014 -0.00339 -0.00893 -0.01228 3.12577 D25 3.06276 -0.00009 -0.00932 -0.00044 -0.00964 3.05312 D26 -0.06701 -0.00006 -0.00804 -0.00113 -0.00914 -0.07615 D27 1.70895 -0.00009 -0.04690 -0.02990 -0.07712 1.63183 D28 -2.57215 0.00002 -0.03922 -0.01109 -0.05055 -2.62270 D29 -0.43500 0.00017 -0.04384 -0.02267 -0.06660 -0.50160 D30 -1.36558 -0.00030 -0.04255 -0.03920 -0.08205 -1.44763 D31 0.63650 -0.00019 -0.03486 -0.02039 -0.05548 0.58102 D32 2.77365 -0.00004 -0.03949 -0.03197 -0.07153 2.70212 D33 -0.00500 0.00002 0.00054 0.00108 0.00158 -0.00342 D34 -3.13840 0.00003 0.00046 0.00002 0.00042 -3.13798 D35 3.12482 -0.00002 -0.00076 0.00167 0.00095 3.12578 D36 -0.00857 -0.00002 -0.00084 0.00061 -0.00022 -0.00879 D37 -0.45555 -0.00220 -0.09870 -0.12784 -0.22487 -0.68042 D38 -2.53935 -0.00262 -0.08721 -0.13687 -0.22305 -2.76240 D39 1.72610 -0.00128 -0.08752 -0.11830 -0.20615 1.51995 D40 -1.78604 -0.00058 0.09774 0.06431 0.16151 -1.62453 D41 0.12031 0.00237 0.06324 0.09357 0.15568 0.27599 D42 0.31192 -0.00096 0.00996 -0.01470 -0.00580 0.30612 D43 2.27591 0.00167 -0.03404 0.03507 0.00024 2.27615 D44 -1.84851 -0.00046 0.02235 -0.01072 0.01136 -1.83715 D45 0.11548 0.00217 -0.02165 0.03906 0.01740 0.13288 D46 2.50277 -0.00177 0.00111 -0.02909 -0.02866 2.47411 D47 -1.81643 0.00086 -0.04289 0.02068 -0.02262 -1.83905 Item Value Threshold Converged? Maximum Force 0.012541 0.000450 NO RMS Force 0.001582 0.000300 NO Maximum Displacement 0.272109 0.001800 NO RMS Displacement 0.059334 0.001200 NO Predicted change in Energy=-1.946082D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.524040 -1.810406 -0.004267 2 6 0 -3.133615 -1.765426 -0.050078 3 6 0 -2.452786 -0.531412 -0.007173 4 6 0 -3.186780 0.661971 0.053863 5 6 0 -4.594931 0.604514 0.121966 6 6 0 -5.257266 -0.618754 0.095299 7 1 0 -5.046338 -2.764181 -0.041903 8 1 0 -2.566104 -2.694340 -0.118738 9 1 0 -5.164782 1.530856 0.184393 10 1 0 -6.343753 -0.657993 0.144698 11 8 0 -0.313472 0.502643 0.634694 12 8 0 -0.099932 2.750109 -0.499705 13 6 0 -0.960593 -0.580570 -0.026682 14 6 0 -2.539668 1.989640 -0.028824 15 1 0 -2.544134 2.335898 -1.093360 16 1 0 -3.114367 2.758113 0.538468 17 1 0 -0.588495 -1.451739 0.564447 18 1 0 -0.563285 -0.651198 -1.064269 19 16 0 -0.806631 2.073909 0.595199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391906 0.000000 3 C 2.434323 1.410021 0.000000 4 C 2.811457 2.430203 1.402368 0.000000 5 C 2.419255 2.789562 2.428125 1.410967 0.000000 6 C 1.402700 2.417826 2.807710 2.434930 1.391324 7 H 1.088071 2.157797 3.422423 3.899442 3.402753 8 H 2.151268 1.090717 2.168766 3.417580 3.880272 9 H 3.407371 3.878930 3.412415 2.164369 1.089375 10 H 2.159074 3.401372 3.895987 3.423016 2.157040 11 O 4.846375 3.683240 2.461286 2.935753 4.313253 12 O 6.373106 5.458521 4.067787 3.767677 5.019469 13 C 3.769768 2.475168 1.493129 2.550746 3.825562 14 C 4.287037 3.801809 2.522642 1.479289 2.483026 15 H 4.722075 4.272796 3.067510 2.128649 2.946265 16 H 4.811767 4.561706 3.399469 2.152649 2.646419 17 H 3.992567 2.636983 2.156231 3.388149 4.524986 18 H 4.260862 2.979376 2.168413 3.139643 4.386129 19 S 5.409842 4.535607 3.140123 2.819880 4.090756 6 7 8 9 10 6 C 0.000000 7 H 2.160132 0.000000 8 H 3.405322 2.482406 0.000000 9 H 2.153443 4.302625 4.969638 0.000000 10 H 1.088318 2.480752 4.299621 2.486486 0.000000 11 O 5.097997 5.790505 3.982802 4.979478 6.160476 12 O 6.188809 7.421853 5.989087 5.254262 7.142529 13 C 4.298573 4.632677 2.655968 4.709339 5.386444 14 C 3.768882 5.374233 4.684918 2.673419 4.638011 15 H 4.183774 5.777317 5.123833 3.024656 4.993324 16 H 4.023885 5.879207 5.519217 2.415726 4.717391 17 H 4.765647 4.686420 2.433462 5.475648 5.824880 18 H 4.835194 5.060404 3.013261 5.243500 5.905545 19 S 5.225752 6.464374 5.132411 4.411026 6.190797 11 12 13 14 15 11 O 0.000000 12 O 2.526571 0.000000 13 C 1.424618 3.472450 0.000000 14 C 2.758145 2.598529 3.016531 0.000000 15 H 3.364944 2.549141 3.485856 1.119442 0.000000 16 H 3.597418 3.188210 4.013096 1.114742 1.779408 17 H 1.974888 4.361954 1.116614 4.000268 4.573734 18 H 2.068872 3.478838 1.113297 3.457204 3.584320 19 S 1.647313 1.468157 2.730695 1.843888 2.436962 16 17 18 19 16 H 0.000000 17 H 4.909538 0.000000 18 H 4.549746 1.814998 0.000000 19 S 2.407696 3.532523 3.199884 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 3.190324 0.455736 -0.032915 2 6 0 2.070060 1.276581 -0.125788 3 6 0 0.772355 0.725214 -0.114973 4 6 0 0.612290 -0.665870 -0.038161 5 6 0 1.753500 -1.487483 0.077680 6 6 0 3.029525 -0.932938 0.082391 7 1 0 4.190383 0.884238 -0.045878 8 1 0 2.198316 2.356713 -0.206586 9 1 0 1.628864 -2.567126 0.152347 10 1 0 3.907007 -1.570927 0.168586 11 8 0 -1.568194 1.239088 0.446892 12 8 0 -3.086425 -0.415746 -0.710718 13 6 0 -0.370764 1.683291 -0.184281 14 6 0 -0.712721 -1.313626 -0.152426 15 1 0 -0.889598 -1.604849 -1.218753 16 1 0 -0.751903 -2.264444 0.428144 17 1 0 -0.144849 2.607341 0.400459 18 1 0 -0.607596 1.968327 -1.234088 19 16 0 -2.147568 -0.302590 0.412325 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3945436 0.6807425 0.5549317 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 340.0821686788 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: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\exo pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.003107 -0.001026 -0.002589 Ang= -0.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.748988609063E-01 A.U. after 17 cycles NFock= 16 Conv=0.81D-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 -0.000159528 0.000580623 0.000102411 2 6 -0.000563317 0.000980242 0.001021978 3 6 -0.006115119 -0.002444455 0.000619539 4 6 0.000691519 -0.001844961 -0.001177979 5 6 0.000116785 0.000293319 0.000294936 6 6 0.000596081 -0.000556922 -0.000054329 7 1 0.000269752 -0.000363663 -0.000028025 8 1 -0.000215028 0.000454776 0.000133717 9 1 -0.000274807 -0.000472221 -0.000030621 10 1 -0.000410923 0.000481832 0.000032215 11 8 -0.001379841 -0.009695954 0.006490338 12 8 -0.001324458 0.001089862 0.002423840 13 6 0.005865421 -0.001494705 -0.003701987 14 6 0.001679401 0.004500175 0.002705199 15 1 0.000362523 -0.000349813 0.002877103 16 1 0.002047345 -0.001843893 -0.002785894 17 1 0.001642092 0.000396141 -0.001425917 18 1 -0.000431112 0.002266961 0.001761968 19 16 -0.002396788 0.008022656 -0.009258492 ------------------------------------------------------------------- Cartesian Forces: Max 0.009695954 RMS 0.002884834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008502872 RMS 0.001456678 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 -- RFO/linear search Update second derivatives using D2CorX and points 18 19 DE= -2.41D-03 DEPred=-1.95D-03 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 5.74D-01 DXNew= 3.4376D+00 1.7224D+00 Trust test= 1.24D+00 RLast= 5.74D-01 DXMaxT set to 2.04D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00351 0.01788 0.01831 0.01883 0.02018 Eigenvalues --- 0.02028 0.02124 0.02156 0.02201 0.02292 Eigenvalues --- 0.03545 0.04436 0.05270 0.06772 0.07389 Eigenvalues --- 0.08134 0.10240 0.11480 0.12575 0.12952 Eigenvalues --- 0.13830 0.15631 0.16000 0.16013 0.16071 Eigenvalues --- 0.17062 0.22001 0.22495 0.23301 0.24126 Eigenvalues --- 0.24891 0.33635 0.33660 0.33687 0.33844 Eigenvalues --- 0.34999 0.37228 0.37337 0.37355 0.39656 Eigenvalues --- 0.40334 0.41195 0.41748 0.45332 0.47441 Eigenvalues --- 0.48433 0.48712 0.53350 0.62286 0.64932 Eigenvalues --- 1.24227 RFO step: Lambda=-1.37318148D-03 EMin= 3.51224363D-03 Quartic linear search produced a step of 0.53673. Iteration 1 RMS(Cart)= 0.06125391 RMS(Int)= 0.00624012 Iteration 2 RMS(Cart)= 0.00681529 RMS(Int)= 0.00182735 Iteration 3 RMS(Cart)= 0.00006143 RMS(Int)= 0.00182649 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00182649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63032 -0.00038 -0.00140 -0.00071 -0.00186 2.62846 R2 2.65072 -0.00053 0.00229 0.00037 0.00335 2.65407 R3 2.05616 0.00019 -0.00051 0.00061 0.00010 2.05625 R4 2.66455 -0.00090 0.00440 -0.00278 0.00119 2.66575 R5 2.06116 -0.00051 0.00084 -0.00073 0.00011 2.06127 R6 2.65009 0.00031 0.00094 0.00019 0.00100 2.65109 R7 2.82161 0.00554 -0.01274 0.00925 -0.00454 2.81707 R8 2.66634 0.00025 -0.00073 -0.00022 -0.00119 2.66515 R9 2.79545 0.00261 -0.00331 0.00313 0.00138 2.79683 R10 2.62922 -0.00028 -0.00131 -0.00037 -0.00125 2.62798 R11 2.05862 -0.00026 0.00048 -0.00006 0.00041 2.05904 R12 2.05662 0.00039 -0.00144 0.00096 -0.00048 2.05614 R13 2.69214 -0.00032 0.00528 -0.00120 0.00222 2.69435 R14 3.11297 0.00850 -0.02229 0.02102 -0.00214 3.11083 R15 2.77441 -0.00194 0.01839 0.00593 0.02432 2.79873 R16 2.11009 -0.00052 0.00229 0.00077 0.00306 2.11316 R17 2.10383 -0.00194 0.00531 -0.00240 0.00291 2.10673 R18 2.11544 -0.00285 0.00889 -0.00301 0.00587 2.12131 R19 2.10656 -0.00374 0.01264 -0.00534 0.00730 2.11386 R20 3.48444 -0.00425 0.00426 -0.00621 -0.00056 3.48388 A1 2.09099 -0.00017 0.00226 0.00029 0.00269 2.09368 A2 2.10215 -0.00034 0.00474 -0.00060 0.00408 2.10623 A3 2.09004 0.00051 -0.00701 0.00031 -0.00677 2.08327 A4 2.10554 0.00057 -0.00159 -0.00001 -0.00259 2.10295 A5 2.08783 -0.00023 0.00128 0.00170 0.00348 2.09131 A6 2.08982 -0.00034 0.00030 -0.00169 -0.00089 2.08893 A7 2.08674 -0.00010 -0.00321 0.00014 -0.00194 2.08480 A8 2.04130 0.00155 0.00212 0.01165 0.01782 2.05912 A9 2.15514 -0.00146 0.00109 -0.01179 -0.01588 2.13926 A10 2.08266 -0.00054 0.00501 0.00072 0.00568 2.08833 A11 2.13219 0.00162 -0.01675 -0.00520 -0.02449 2.10770 A12 2.06669 -0.00108 0.01187 0.00460 0.01905 2.08574 A13 2.10595 0.00035 -0.00316 -0.00116 -0.00494 2.10101 A14 2.08311 0.00032 -0.00363 0.00095 -0.00237 2.08074 A15 2.09406 -0.00067 0.00679 0.00022 0.00731 2.10137 A16 2.09375 -0.00011 0.00046 0.00008 0.00086 2.09462 A17 2.08798 0.00057 -0.00669 0.00067 -0.00618 2.08180 A18 2.10143 -0.00046 0.00623 -0.00074 0.00533 2.10675 A19 2.18724 -0.00036 -0.02263 -0.02707 -0.05871 2.12853 A20 2.00739 -0.00090 -0.01508 -0.00811 -0.03206 1.97533 A21 1.93029 0.00142 0.00512 0.01436 0.02221 1.95250 A22 1.95079 0.00105 0.00717 0.00180 0.01043 1.96122 A23 1.76815 -0.00053 0.00050 -0.00097 0.00245 1.77060 A24 1.89527 -0.00080 0.01414 -0.00399 0.01331 1.90857 A25 1.90178 -0.00040 -0.01305 -0.00339 -0.01709 1.88469 A26 1.90606 0.00031 -0.00526 0.00061 -0.00527 1.90080 A27 1.94416 0.00019 -0.00721 0.00109 -0.00498 1.93917 A28 2.01889 0.00078 -0.00520 -0.00021 -0.00653 2.01237 A29 1.84279 -0.00042 0.01771 -0.00037 0.01722 1.86001 A30 1.88751 -0.00065 0.00179 -0.00053 0.00148 1.88898 A31 1.85544 -0.00035 0.00099 -0.00067 0.00050 1.85594 A32 1.88924 0.00202 0.00390 -0.01797 -0.01183 1.87742 A33 1.81924 -0.00029 0.00238 -0.00199 -0.00550 1.81374 A34 1.79371 0.00105 -0.00504 0.01188 0.00655 1.80026 D1 -0.00811 0.00000 -0.00292 0.00016 -0.00276 -0.01087 D2 3.13232 -0.00004 -0.00194 -0.00108 -0.00303 3.12929 D3 3.13698 0.00000 -0.00236 -0.00041 -0.00276 3.13421 D4 -0.00578 -0.00004 -0.00137 -0.00165 -0.00304 -0.00882 D5 0.02158 -0.00004 0.00405 -0.00125 0.00279 0.02437 D6 -3.12698 0.00000 0.00473 -0.00005 0.00464 -3.12234 D7 -3.12348 -0.00004 0.00350 -0.00069 0.00282 -3.12066 D8 0.01114 0.00000 0.00418 0.00051 0.00467 0.01581 D9 -0.02353 0.00004 -0.00301 0.00126 -0.00168 -0.02522 D10 3.11541 -0.00002 -0.00463 0.00092 -0.00383 3.11158 D11 3.11923 0.00008 -0.00400 0.00251 -0.00141 3.11781 D12 -0.02501 0.00002 -0.00562 0.00216 -0.00356 -0.02857 D13 0.04125 -0.00006 0.00788 -0.00155 0.00631 0.04756 D14 -3.03766 -0.00010 0.00498 -0.00413 0.00106 -3.03660 D15 -3.09751 0.00000 0.00961 -0.00122 0.00851 -3.08901 D16 0.10676 -0.00004 0.00670 -0.00379 0.00326 0.11002 D17 -2.63736 0.00058 0.07329 0.06725 0.14014 -2.49722 D18 -0.64792 0.00031 0.06808 0.07073 0.13793 -0.50999 D19 1.47435 0.00152 0.05992 0.07770 0.13914 1.61349 D20 0.50147 0.00052 0.07161 0.06691 0.13794 0.63942 D21 2.49091 0.00025 0.06640 0.07039 0.13573 2.62665 D22 -1.67001 0.00146 0.05823 0.07736 0.13695 -1.53306 D23 -0.02815 0.00001 -0.00686 0.00049 -0.00632 -0.03447 D24 3.12577 -0.00001 -0.00659 0.00018 -0.00635 3.11942 D25 3.05312 0.00015 -0.00517 0.00262 -0.00270 3.05042 D26 -0.07615 0.00013 -0.00491 0.00231 -0.00273 -0.07888 D27 1.63183 -0.00011 -0.04139 -0.02684 -0.06873 1.56310 D28 -2.62270 -0.00033 -0.02713 -0.02628 -0.05381 -2.67652 D29 -0.50160 -0.00006 -0.03575 -0.02647 -0.06197 -0.56357 D30 -1.44763 -0.00017 -0.04404 -0.02926 -0.07352 -1.52115 D31 0.58102 -0.00039 -0.02978 -0.02871 -0.05860 0.52242 D32 2.70212 -0.00012 -0.03839 -0.02889 -0.06675 2.63537 D33 -0.00342 0.00004 0.00085 0.00093 0.00175 -0.00166 D34 -3.13798 -0.00001 0.00022 -0.00028 -0.00008 -3.13806 D35 3.12578 0.00006 0.00051 0.00125 0.00171 3.12749 D36 -0.00879 0.00002 -0.00012 0.00003 -0.00012 -0.00891 D37 -0.68042 -0.00164 -0.12070 -0.09538 -0.21344 -0.89386 D38 -2.76240 -0.00256 -0.11972 -0.10812 -0.22601 -2.98841 D39 1.51995 -0.00158 -0.11065 -0.10238 -0.21298 1.30697 D40 -1.62453 0.00021 0.08669 0.05392 0.13956 -1.48498 D41 0.27599 0.00203 0.08356 0.05951 0.14007 0.41605 D42 0.30612 -0.00108 -0.00311 -0.00010 -0.00502 0.30110 D43 2.27615 0.00141 0.00013 -0.01599 -0.01745 2.25870 D44 -1.83715 -0.00152 0.00610 -0.00034 0.00524 -1.83191 D45 0.13288 0.00096 0.00934 -0.01623 -0.00719 0.12569 D46 2.47411 -0.00057 -0.01538 0.00065 -0.01549 2.45862 D47 -1.83905 0.00192 -0.01214 -0.01524 -0.02792 -1.86697 Item Value Threshold Converged? Maximum Force 0.008503 0.000450 NO RMS Force 0.001457 0.000300 NO Maximum Displacement 0.343251 0.001800 NO RMS Displacement 0.064929 0.001200 NO Predicted change in Energy=-1.219951D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.523693 -1.812617 0.017069 2 6 0 -3.134883 -1.764488 -0.042542 3 6 0 -2.459831 -0.526124 -0.016136 4 6 0 -3.202076 0.663001 0.040235 5 6 0 -4.608452 0.604181 0.127958 6 6 0 -5.263054 -0.622739 0.117458 7 1 0 -5.047838 -2.765796 -0.009975 8 1 0 -2.562342 -2.690548 -0.108871 9 1 0 -5.176587 1.531699 0.192378 10 1 0 -6.348008 -0.674221 0.181559 11 8 0 -0.382876 0.475756 0.765380 12 8 0 -0.038965 2.658386 -0.456496 13 6 0 -0.969433 -0.541310 -0.043574 14 6 0 -2.532671 1.978861 -0.064033 15 1 0 -2.478859 2.274925 -1.145499 16 1 0 -3.123888 2.773845 0.455333 17 1 0 -0.553563 -1.466555 0.426981 18 1 0 -0.563388 -0.469557 -1.079353 19 16 0 -0.830567 2.054933 0.640158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390921 0.000000 3 C 2.432219 1.410652 0.000000 4 C 2.806402 2.429829 1.402898 0.000000 5 C 2.420824 2.794829 2.432062 1.410337 0.000000 6 C 1.404472 2.420393 2.808067 2.430376 1.390664 7 H 1.088123 2.159415 3.422565 3.894356 3.401298 8 H 2.152561 1.090775 2.168834 3.417277 3.885600 9 H 3.411957 3.884403 3.414509 2.162517 1.089595 10 H 2.156647 3.400452 3.896015 3.421261 2.159453 11 O 4.789883 3.639365 2.434805 2.916982 4.275312 12 O 6.350348 5.414599 4.024377 3.772741 5.043963 13 C 3.775269 2.487034 1.490728 2.538126 3.818905 14 C 4.283229 3.791541 2.506501 1.480021 2.497093 15 H 4.716027 4.238365 3.020215 2.127747 2.991362 16 H 4.815304 4.565574 3.398977 2.152691 2.649254 17 H 4.006210 2.640536 2.171318 3.420410 4.562838 18 H 4.323189 3.060132 2.174885 3.082019 4.355807 19 S 5.383805 4.512641 3.122031 2.814504 4.079148 6 7 8 9 10 6 C 0.000000 7 H 2.157603 0.000000 8 H 3.408944 2.488601 0.000000 9 H 2.157474 4.304183 4.975178 0.000000 10 H 1.088064 2.470185 4.298975 2.497685 0.000000 11 O 5.044070 5.733298 3.942064 4.941964 6.102958 12 O 6.195669 7.396617 5.924472 5.299587 7.163617 13 C 4.297411 4.645735 2.675975 4.696082 5.384925 14 C 3.775746 5.370359 4.669718 2.693695 4.653596 15 H 4.212275 5.770437 5.073213 3.101618 5.042704 16 H 4.028272 5.882662 5.522069 2.413637 4.728537 17 H 4.794491 4.698666 2.412569 5.515154 5.853513 18 H 4.852080 5.150396 3.141727 5.186900 5.923986 19 S 5.204814 6.437971 5.106826 4.400247 6.172581 11 12 13 14 15 11 O 0.000000 12 O 2.524902 0.000000 13 C 1.425791 3.357727 0.000000 14 C 2.751157 2.614259 2.965703 0.000000 15 H 3.358811 2.564147 3.379909 1.122550 0.000000 16 H 3.590333 3.218931 3.985077 1.118606 1.796565 17 H 1.978945 4.249763 1.118235 4.003605 4.492008 18 H 2.080683 3.232182 1.114836 3.302075 3.347475 19 S 1.646179 1.481026 2.688354 1.843591 2.440048 16 17 18 19 16 H 0.000000 17 H 4.958666 0.000000 18 H 4.408070 1.806417 0.000000 19 S 2.410460 3.538793 3.066130 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 3.174304 0.485329 -0.015411 2 6 0 2.046296 1.290894 -0.130835 3 6 0 0.756687 0.719302 -0.142193 4 6 0 0.619440 -0.674818 -0.066601 5 6 0 1.766840 -1.482097 0.077706 6 6 0 3.032686 -0.906870 0.104040 7 1 0 4.170784 0.922403 -0.013200 8 1 0 2.158369 2.372864 -0.211894 9 1 0 1.650456 -2.562577 0.156669 10 1 0 3.921698 -1.524866 0.211850 11 8 0 -1.528260 1.201251 0.547023 12 8 0 -3.083767 -0.342769 -0.706585 13 6 0 -0.414516 1.637465 -0.228975 14 6 0 -0.708014 -1.313611 -0.208974 15 1 0 -0.890825 -1.534612 -1.294265 16 1 0 -0.742280 -2.295054 0.326633 17 1 0 -0.198598 2.632820 0.232649 18 1 0 -0.741750 1.809514 -1.280724 19 16 0 -2.129623 -0.326370 0.426015 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4127763 0.6839214 0.5612905 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 340.6097081505 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: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\exo pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.004415 -0.001331 -0.002542 Ang= -0.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.764627270190E-01 A.U. after 17 cycles NFock= 16 Conv=0.72D-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 -0.001607707 0.001318082 0.000124010 2 6 0.000930976 0.001701869 0.001021822 3 6 -0.008514252 -0.005300853 0.000336073 4 6 0.002644323 -0.001620151 -0.000740350 5 6 0.001070617 0.001228418 0.000093605 6 6 0.001048385 -0.001757854 -0.000029203 7 1 0.000672350 -0.000619864 0.000017819 8 1 -0.000351164 0.000502146 0.000180788 9 1 -0.000513278 -0.000924865 -0.000083229 10 1 -0.000557988 0.001005765 -0.000001851 11 8 -0.001892190 -0.009867113 0.005347525 12 8 -0.007577556 -0.002555674 0.008972017 13 6 0.009164222 -0.005280302 -0.004576049 14 6 -0.000541554 0.006162661 0.001758357 15 1 -0.000207842 0.000269518 0.004827563 16 1 0.003481533 -0.002744454 -0.004366489 17 1 -0.000176079 0.001485343 -0.001308586 18 1 -0.001234607 0.002066779 0.002513339 19 16 0.004161814 0.014930551 -0.014087160 ------------------------------------------------------------------- Cartesian Forces: Max 0.014930551 RMS 0.004384197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011734993 RMS 0.002240575 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 -- RFO/linear search Update second derivatives using D2CorX and points 19 20 DE= -1.56D-03 DEPred=-1.22D-03 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 5.75D-01 DXNew= 3.4376D+00 1.7249D+00 Trust test= 1.28D+00 RLast= 5.75D-01 DXMaxT set to 2.04D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00299 0.01759 0.01846 0.01910 0.02018 Eigenvalues --- 0.02039 0.02125 0.02158 0.02201 0.02293 Eigenvalues --- 0.03503 0.04462 0.05279 0.07025 0.07353 Eigenvalues --- 0.08096 0.10330 0.11364 0.12390 0.12852 Eigenvalues --- 0.13445 0.15701 0.16000 0.16009 0.16088 Eigenvalues --- 0.16799 0.21999 0.22146 0.22851 0.24309 Eigenvalues --- 0.24811 0.33639 0.33658 0.33686 0.33841 Eigenvalues --- 0.34974 0.37250 0.37304 0.37356 0.39541 Eigenvalues --- 0.40232 0.41051 0.41714 0.45331 0.45818 Eigenvalues --- 0.48417 0.48475 0.53216 0.58455 0.63023 Eigenvalues --- 1.32404 RFO step: Lambda=-1.22427593D-03 EMin= 2.98775500D-03 Quartic linear search produced a step of 0.48949. Iteration 1 RMS(Cart)= 0.05003919 RMS(Int)= 0.00283832 Iteration 2 RMS(Cart)= 0.00291721 RMS(Int)= 0.00126654 Iteration 3 RMS(Cart)= 0.00000911 RMS(Int)= 0.00126651 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00126651 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62846 0.00014 -0.00091 0.00134 0.00059 2.62905 R2 2.65407 -0.00116 0.00164 -0.00267 -0.00057 2.65350 R3 2.05625 0.00022 0.00005 0.00034 0.00038 2.05664 R4 2.66575 -0.00203 0.00058 -0.00491 -0.00462 2.66113 R5 2.06127 -0.00062 0.00005 -0.00070 -0.00064 2.06062 R6 2.65109 0.00126 0.00049 0.00243 0.00275 2.65384 R7 2.81707 0.00587 -0.00222 0.00889 0.00587 2.82294 R8 2.66515 -0.00025 -0.00058 -0.00107 -0.00181 2.66334 R9 2.79683 0.00331 0.00068 0.00343 0.00514 2.80197 R10 2.62798 0.00005 -0.00061 0.00129 0.00098 2.62895 R11 2.05904 -0.00052 0.00020 -0.00052 -0.00032 2.05872 R12 2.05614 0.00051 -0.00023 0.00091 0.00067 2.05681 R13 2.69435 0.00189 0.00109 0.00399 0.00376 2.69812 R14 3.11083 0.01173 -0.00105 0.02307 0.02151 3.13234 R15 2.79873 -0.01173 0.01190 -0.00301 0.00890 2.80763 R16 2.11316 -0.00185 0.00150 -0.00381 -0.00231 2.11084 R17 2.10673 -0.00265 0.00142 -0.00442 -0.00300 2.10373 R18 2.12131 -0.00459 0.00287 -0.00631 -0.00343 2.11788 R19 2.11386 -0.00582 0.00357 -0.00942 -0.00585 2.10801 R20 3.48388 -0.00383 -0.00027 -0.00350 -0.00270 3.48118 A1 2.09368 -0.00042 0.00132 -0.00074 0.00066 2.09434 A2 2.10623 -0.00070 0.00200 -0.00206 -0.00010 2.10613 A3 2.08327 0.00112 -0.00331 0.00280 -0.00056 2.08271 A4 2.10295 0.00043 -0.00127 -0.00025 -0.00221 2.10074 A5 2.09131 -0.00025 0.00170 0.00138 0.00343 2.09474 A6 2.08893 -0.00018 -0.00043 -0.00113 -0.00122 2.08771 A7 2.08480 0.00071 -0.00095 0.00286 0.00272 2.08752 A8 2.05912 0.00178 0.00872 0.01053 0.02205 2.08117 A9 2.13926 -0.00249 -0.00777 -0.01342 -0.02483 2.11443 A10 2.08833 -0.00155 0.00278 -0.00293 -0.00019 2.08814 A11 2.10770 0.00424 -0.01199 0.00666 -0.00708 2.10061 A12 2.08574 -0.00268 0.00932 -0.00318 0.00786 2.09360 A13 2.10101 0.00075 -0.00242 0.00059 -0.00224 2.09877 A14 2.08074 0.00057 -0.00116 0.00239 0.00143 2.08217 A15 2.10137 -0.00132 0.00358 -0.00295 0.00083 2.10221 A16 2.09462 0.00009 0.00042 0.00087 0.00151 2.09613 A17 2.08180 0.00101 -0.00303 0.00253 -0.00061 2.08120 A18 2.10675 -0.00110 0.00261 -0.00339 -0.00090 2.10586 A19 2.12853 0.00153 -0.02874 -0.00837 -0.04330 2.08523 A20 1.97533 -0.00217 -0.01569 -0.01077 -0.03268 1.94265 A21 1.95250 0.00077 0.01087 0.00604 0.01888 1.97138 A22 1.96122 0.00073 0.00511 -0.00235 0.00362 1.96485 A23 1.77060 0.00081 0.00120 0.00994 0.01361 1.78421 A24 1.90857 -0.00035 0.00651 -0.00310 0.00522 1.91380 A25 1.88469 0.00028 -0.00837 0.00175 -0.00716 1.87753 A26 1.90080 0.00094 -0.00258 0.00236 -0.00057 1.90022 A27 1.93917 0.00082 -0.00244 0.00172 -0.00006 1.93912 A28 2.01237 0.00005 -0.00319 0.00148 -0.00229 2.01007 A29 1.86001 -0.00121 0.00843 -0.00750 0.00088 1.86089 A30 1.88898 -0.00035 0.00072 0.00067 0.00141 1.89039 A31 1.85594 -0.00042 0.00024 0.00041 0.00094 1.85688 A32 1.87742 0.00285 -0.00579 0.01438 0.01003 1.88745 A33 1.81374 -0.00143 -0.00269 -0.00868 -0.01520 1.79853 A34 1.80026 -0.00051 0.00320 0.00620 0.00895 1.80921 D1 -0.01087 -0.00002 -0.00135 -0.00068 -0.00210 -0.01297 D2 3.12929 0.00003 -0.00148 -0.00100 -0.00258 3.12671 D3 3.13421 -0.00004 -0.00135 -0.00004 -0.00142 3.13279 D4 -0.00882 0.00002 -0.00149 -0.00036 -0.00190 -0.01071 D5 0.02437 -0.00014 0.00137 -0.00435 -0.00299 0.02138 D6 -3.12234 -0.00004 0.00227 -0.00189 0.00040 -3.12194 D7 -3.12066 -0.00014 0.00138 -0.00499 -0.00366 -3.12432 D8 0.01581 -0.00003 0.00228 -0.00253 -0.00027 0.01555 D9 -0.02522 0.00025 -0.00082 0.00806 0.00735 -0.01787 D10 3.11158 0.00017 -0.00187 0.00175 -0.00041 3.11117 D11 3.11781 0.00019 -0.00069 0.00838 0.00781 3.12563 D12 -0.02857 0.00012 -0.00174 0.00207 0.00006 -0.02852 D13 0.04756 -0.00035 0.00309 -0.01048 -0.00744 0.04012 D14 -3.03660 -0.00047 0.00052 -0.02157 -0.02103 -3.05763 D15 -3.08901 -0.00029 0.00416 -0.00394 0.00033 -3.08867 D16 0.11002 -0.00040 0.00159 -0.01503 -0.01326 0.09676 D17 -2.49722 -0.00014 0.06860 0.04470 0.11280 -2.38442 D18 -0.50999 0.00002 0.06751 0.05432 0.12105 -0.38894 D19 1.61349 0.00147 0.06811 0.05930 0.12839 1.74187 D20 0.63942 -0.00021 0.06752 0.03824 0.10500 0.74442 D21 2.62665 -0.00005 0.06644 0.04786 0.11325 2.73990 D22 -1.53306 0.00141 0.06703 0.05284 0.12059 -1.41247 D23 -0.03447 0.00019 -0.00310 0.00561 0.00251 -0.03196 D24 3.11942 0.00007 -0.00311 0.00268 -0.00042 3.11900 D25 3.05042 0.00054 -0.00132 0.01688 0.01555 3.06597 D26 -0.07888 0.00041 -0.00134 0.01395 0.01262 -0.06626 D27 1.56310 0.00002 -0.03364 -0.00013 -0.03395 1.52915 D28 -2.67652 -0.00041 -0.02634 -0.00684 -0.03326 -2.70978 D29 -0.56357 -0.00028 -0.03033 -0.00386 -0.03375 -0.59732 D30 -1.52115 -0.00014 -0.03599 -0.01121 -0.04732 -1.56846 D31 0.52242 -0.00056 -0.02868 -0.01792 -0.04663 0.47580 D32 2.63537 -0.00044 -0.03268 -0.01494 -0.04712 2.58825 D33 -0.00166 0.00008 0.00086 0.00193 0.00283 0.00116 D34 -3.13806 -0.00003 -0.00004 -0.00058 -0.00061 -3.13868 D35 3.12749 0.00022 0.00084 0.00493 0.00579 3.13328 D36 -0.00891 0.00011 -0.00006 0.00242 0.00235 -0.00656 D37 -0.89386 -0.00076 -0.10448 -0.04749 -0.15034 -1.04420 D38 -2.98841 -0.00113 -0.11063 -0.05557 -0.16502 3.12975 D39 1.30697 -0.00170 -0.10425 -0.06107 -0.16549 1.14148 D40 -1.48498 0.00145 0.06831 0.01975 0.08714 -1.39784 D41 0.41605 0.00134 0.06856 0.02832 0.09431 0.51037 D42 0.30110 -0.00089 -0.00246 -0.00463 -0.00809 0.29301 D43 2.25870 0.00153 -0.00854 0.01021 0.00061 2.25931 D44 -1.83191 -0.00189 0.00257 -0.00924 -0.00684 -1.83875 D45 0.12569 0.00053 -0.00352 0.00560 0.00186 0.12754 D46 2.45862 -0.00012 -0.00758 -0.00111 -0.00898 2.44964 D47 -1.86697 0.00230 -0.01367 0.01373 -0.00028 -1.86725 Item Value Threshold Converged? Maximum Force 0.011735 0.000450 NO RMS Force 0.002241 0.000300 NO Maximum Displacement 0.275336 0.001800 NO RMS Displacement 0.050805 0.001200 NO Predicted change in Energy=-1.010595D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.528727 -1.816941 0.042645 2 6 0 -3.140007 -1.772094 -0.027882 3 6 0 -2.466884 -0.535181 -0.028741 4 6 0 -3.206837 0.657405 0.020346 5 6 0 -4.611689 0.602503 0.118972 6 6 0 -5.266106 -0.625103 0.129230 7 1 0 -5.054509 -2.769806 0.035426 8 1 0 -2.566284 -2.697868 -0.081110 9 1 0 -5.178682 1.530877 0.178069 10 1 0 -6.350909 -0.675126 0.202421 11 8 0 -0.443729 0.444143 0.847504 12 8 0 0.001288 2.619800 -0.400338 13 6 0 -0.973616 -0.517036 -0.065689 14 6 0 -2.522872 1.968592 -0.086894 15 1 0 -2.430111 2.241620 -1.169896 16 1 0 -3.123482 2.775517 0.395290 17 1 0 -0.517239 -1.468367 0.300921 18 1 0 -0.573645 -0.323856 -1.086485 19 16 0 -0.846934 2.042555 0.674240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391233 0.000000 3 C 2.428827 1.408207 0.000000 4 C 2.805401 2.430896 1.404352 0.000000 5 C 2.422069 2.797521 2.432352 1.409380 0.000000 6 C 1.404173 2.420861 2.805118 2.428430 1.391181 7 H 1.088325 2.159804 3.419572 3.893571 3.402285 8 H 2.154653 1.090436 2.165603 3.417376 3.887951 9 H 3.413014 3.886930 3.415438 2.162406 1.089427 10 H 2.156296 3.400921 3.893414 3.419646 2.159672 11 O 4.737880 3.598322 2.412475 2.892133 4.234115 12 O 6.356251 5.412502 4.022917 3.784182 5.061494 13 C 3.786859 2.503967 1.493835 2.524676 3.810911 14 C 4.286081 3.791710 2.505074 1.482740 2.504343 15 H 4.727193 4.232971 3.002368 2.128313 3.017809 16 H 4.815572 4.567286 3.401712 2.152656 2.648226 17 H 4.034879 2.660690 2.186464 3.439704 4.591964 18 H 4.375718 3.131173 2.178952 3.020206 4.314750 19 S 5.371240 4.505853 3.124603 2.813425 4.068840 6 7 8 9 10 6 C 0.000000 7 H 2.157157 0.000000 8 H 3.410225 2.491991 0.000000 9 H 2.158305 4.304839 4.977357 0.000000 10 H 1.088419 2.469053 4.300611 2.498231 0.000000 11 O 4.991445 5.678753 3.903818 4.903969 6.046790 12 O 6.209289 7.402623 5.913706 5.324696 7.181243 13 C 4.298272 4.662498 2.700529 4.683582 5.386293 14 C 3.781441 5.373692 4.666665 2.704649 4.661203 15 H 4.236590 5.784000 5.059895 3.142739 5.075758 16 H 4.028131 5.882939 5.522261 2.412500 4.728680 17 H 4.826210 4.727690 2.419959 5.544331 5.888177 18 H 4.856737 5.226806 3.258423 5.123035 5.929708 19 S 5.190618 6.424219 5.098856 4.389993 6.156471 11 12 13 14 15 11 O 0.000000 12 O 2.547279 0.000000 13 C 1.427783 3.301843 0.000000 14 C 2.742239 2.625586 2.928991 0.000000 15 H 3.353586 2.578166 3.309204 1.120734 0.000000 16 H 3.580625 3.228228 3.959208 1.115510 1.793214 17 H 1.990440 4.180160 1.117011 3.998205 4.425650 18 H 2.084949 3.076760 1.113248 3.170801 3.167820 19 S 1.657564 1.485735 2.667405 1.842162 2.438630 16 17 18 19 16 H 0.000000 17 H 4.981160 0.000000 18 H 4.278251 1.799440 0.000000 19 S 2.407845 3.546074 2.962219 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 3.169199 0.492494 0.008276 2 6 0 2.041740 1.296367 -0.126452 3 6 0 0.757549 0.720076 -0.168788 4 6 0 0.620712 -0.675688 -0.095838 5 6 0 1.765907 -1.480738 0.067786 6 6 0 3.029205 -0.900323 0.118571 7 1 0 4.164563 0.931896 0.033351 8 1 0 2.149138 2.379129 -0.198156 9 1 0 1.651341 -2.561368 0.145022 10 1 0 3.918251 -1.515963 0.242021 11 8 0 -1.479670 1.184832 0.605089 12 8 0 -3.099405 -0.302702 -0.680341 13 6 0 -0.438188 1.609215 -0.274558 14 6 0 -0.712655 -1.306743 -0.245568 15 1 0 -0.906572 -1.490638 -1.333972 16 1 0 -0.744586 -2.302183 0.256868 17 1 0 -0.239608 2.650112 0.078732 18 1 0 -0.830373 1.676204 -1.314280 19 16 0 -2.120648 -0.334512 0.436991 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4246907 0.6847906 0.5644366 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 340.8525707569 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: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\exo pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001662 -0.001387 -0.000042 Ang= -0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777043351314E-01 A.U. after 15 cycles NFock= 14 Conv=0.39D-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 -0.002200366 0.001241529 0.000111963 2 6 0.001929330 0.001508070 0.000633356 3 6 -0.006258563 -0.004379957 0.000071590 4 6 0.002916887 -0.000855257 0.000116727 5 6 0.001572684 0.001589101 0.000017742 6 6 0.000771779 -0.002024278 0.000065472 7 1 0.000748960 -0.000566263 0.000045906 8 1 -0.000434705 0.000263539 0.000138003 9 1 -0.000543453 -0.000934200 -0.000136424 10 1 -0.000418939 0.001029069 -0.000084756 11 8 -0.001436044 -0.005839657 0.002830126 12 8 -0.010746398 -0.005200665 0.011122138 13 6 0.007592196 -0.005938006 -0.004282136 14 6 -0.001131777 0.004408238 0.000242686 15 1 -0.000462697 0.000623180 0.003998035 16 1 0.002795888 -0.001826109 -0.003529171 17 1 -0.001373338 0.002052928 -0.000444967 18 1 -0.001197999 0.001191849 0.001848215 19 16 0.007876552 0.013656886 -0.012764505 ------------------------------------------------------------------- Cartesian Forces: Max 0.013656886 RMS 0.004189285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016200053 RMS 0.002200009 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 -- RFO/linear search Update second derivatives using D2CorX and points 20 21 DE= -1.24D-03 DEPred=-1.01D-03 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 4.40D-01 DXNew= 3.4376D+00 1.3194D+00 Trust test= 1.23D+00 RLast= 4.40D-01 DXMaxT set to 2.04D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00412 0.01712 0.01860 0.01917 0.02018 Eigenvalues --- 0.02048 0.02125 0.02158 0.02200 0.02295 Eigenvalues --- 0.03563 0.04443 0.05338 0.07176 0.07355 Eigenvalues --- 0.07916 0.10410 0.11144 0.12180 0.12804 Eigenvalues --- 0.13226 0.15721 0.15979 0.16000 0.16047 Eigenvalues --- 0.16588 0.20974 0.22002 0.22692 0.24236 Eigenvalues --- 0.24564 0.32872 0.33654 0.33684 0.33751 Eigenvalues --- 0.33942 0.35892 0.37289 0.37408 0.37494 Eigenvalues --- 0.39515 0.40505 0.41579 0.41761 0.45347 Eigenvalues --- 0.48351 0.48474 0.51373 0.55027 0.62866 Eigenvalues --- 1.19231 RFO step: Lambda=-9.82714194D-04 EMin= 4.11563550D-03 Quartic linear search produced a step of 0.53453. Iteration 1 RMS(Cart)= 0.03052353 RMS(Int)= 0.00085928 Iteration 2 RMS(Cart)= 0.00079038 RMS(Int)= 0.00050158 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00050158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62905 0.00065 0.00031 0.00324 0.00361 2.63266 R2 2.65350 -0.00111 -0.00030 -0.00474 -0.00486 2.64864 R3 2.05664 0.00013 0.00020 0.00021 0.00042 2.05705 R4 2.66113 -0.00186 -0.00247 -0.00591 -0.00849 2.65263 R5 2.06062 -0.00046 -0.00034 -0.00093 -0.00127 2.05935 R6 2.65384 0.00129 0.00147 0.00223 0.00355 2.65739 R7 2.82294 0.00342 0.00314 0.01097 0.01374 2.83667 R8 2.66334 -0.00059 -0.00097 -0.00132 -0.00234 2.66100 R9 2.80197 0.00209 0.00275 0.00276 0.00588 2.80785 R10 2.62895 0.00039 0.00052 0.00264 0.00328 2.63223 R11 2.05872 -0.00052 -0.00017 -0.00099 -0.00116 2.05756 R12 2.05681 0.00036 0.00036 0.00112 0.00148 2.05829 R13 2.69812 0.00222 0.00201 0.00227 0.00378 2.70190 R14 3.13234 0.00838 0.01150 0.02300 0.03439 3.16673 R15 2.80763 -0.01620 0.00476 -0.01692 -0.01217 2.79547 R16 2.11084 -0.00246 -0.00124 -0.00783 -0.00907 2.10178 R17 2.10373 -0.00192 -0.00160 -0.00623 -0.00784 2.09590 R18 2.11788 -0.00375 -0.00183 -0.00886 -0.01070 2.10718 R19 2.10801 -0.00435 -0.00313 -0.01194 -0.01507 2.09294 R20 3.48118 -0.00261 -0.00144 -0.00668 -0.00764 3.47354 A1 2.09434 -0.00045 0.00035 -0.00201 -0.00165 2.09269 A2 2.10613 -0.00073 -0.00005 -0.00509 -0.00514 2.10099 A3 2.08271 0.00117 -0.00030 0.00709 0.00679 2.08951 A4 2.10074 0.00020 -0.00118 0.00110 -0.00037 2.10036 A5 2.09474 -0.00034 0.00183 -0.00180 0.00018 2.09492 A6 2.08771 0.00014 -0.00065 0.00070 0.00019 2.08790 A7 2.08752 0.00086 0.00145 0.00331 0.00505 2.09256 A8 2.08117 0.00100 0.01179 0.00356 0.01644 2.09761 A9 2.11443 -0.00186 -0.01327 -0.00695 -0.02169 2.09274 A10 2.08814 -0.00146 -0.00010 -0.00500 -0.00517 2.08297 A11 2.10061 0.00414 -0.00379 0.01646 0.01199 2.11261 A12 2.09360 -0.00267 0.00420 -0.01127 -0.00643 2.08717 A13 2.09877 0.00075 -0.00120 0.00285 0.00148 2.10025 A14 2.08217 0.00060 0.00077 0.00509 0.00594 2.08811 A15 2.10221 -0.00134 0.00045 -0.00793 -0.00740 2.09480 A16 2.09613 0.00012 0.00081 0.00027 0.00114 2.09728 A17 2.08120 0.00101 -0.00032 0.00667 0.00631 2.08750 A18 2.10586 -0.00113 -0.00048 -0.00694 -0.00745 2.09840 A19 2.08523 0.00194 -0.02314 0.01370 -0.01203 2.07320 A20 1.94265 -0.00231 -0.01747 -0.00218 -0.02215 1.92049 A21 1.97138 0.00029 0.01009 -0.00124 0.00963 1.98101 A22 1.96485 0.00029 0.00194 -0.00285 -0.00075 1.96410 A23 1.78421 0.00106 0.00728 0.00275 0.01120 1.79541 A24 1.91380 0.00011 0.00279 -0.00768 -0.00451 1.90929 A25 1.87753 0.00070 -0.00383 0.01185 0.00779 1.88532 A26 1.90022 0.00115 -0.00031 0.00588 0.00552 1.90575 A27 1.93912 0.00106 -0.00003 0.00542 0.00556 1.94467 A28 2.01007 -0.00092 -0.00123 -0.00117 -0.00260 2.00747 A29 1.86089 -0.00133 0.00047 -0.01653 -0.01607 1.84482 A30 1.89039 0.00013 0.00075 0.00132 0.00202 1.89241 A31 1.85688 -0.00019 0.00050 0.00349 0.00415 1.86103 A32 1.88745 0.00179 0.00536 -0.00032 0.00550 1.89295 A33 1.79853 -0.00095 -0.00813 -0.00340 -0.01281 1.78573 A34 1.80921 -0.00182 0.00478 0.00178 0.00639 1.81560 D1 -0.01297 -0.00001 -0.00112 0.00103 -0.00014 -0.01311 D2 3.12671 0.00010 -0.00138 0.00082 -0.00063 3.12608 D3 3.13279 -0.00006 -0.00076 0.00060 -0.00018 3.13261 D4 -0.01071 0.00005 -0.00101 0.00039 -0.00067 -0.01138 D5 0.02138 -0.00019 -0.00160 -0.00692 -0.00852 0.01286 D6 -3.12194 -0.00010 0.00022 -0.00712 -0.00689 -3.12883 D7 -3.12432 -0.00014 -0.00196 -0.00652 -0.00851 -3.13283 D8 0.01555 -0.00006 -0.00014 -0.00672 -0.00688 0.00866 D9 -0.01787 0.00032 0.00393 0.01012 0.01416 -0.00371 D10 3.11117 0.00025 -0.00022 0.00202 0.00150 3.11267 D11 3.12563 0.00021 0.00418 0.01033 0.01466 3.14028 D12 -0.02852 0.00014 0.00003 0.00223 0.00199 -0.02653 D13 0.04012 -0.00047 -0.00398 -0.01552 -0.01954 0.02058 D14 -3.05763 -0.00057 -0.01124 -0.02014 -0.03151 -3.08914 D15 -3.08867 -0.00042 0.00018 -0.00733 -0.00719 -3.09587 D16 0.09676 -0.00052 -0.00709 -0.01195 -0.01916 0.07760 D17 -2.38442 -0.00041 0.06029 0.00394 0.06393 -2.32049 D18 -0.38894 -0.00038 0.06471 0.00522 0.06953 -0.31942 D19 1.74187 0.00098 0.06863 0.01780 0.08671 1.82858 D20 0.74442 -0.00045 0.05613 -0.00421 0.05147 0.79588 D21 2.73990 -0.00043 0.06054 -0.00293 0.05706 2.79696 D22 -1.41247 0.00093 0.06446 0.00965 0.07424 -1.33823 D23 -0.03196 0.00028 0.00134 0.00977 0.01107 -0.02089 D24 3.11900 0.00016 -0.00022 0.00974 0.00950 3.12850 D25 3.06597 0.00055 0.00831 0.01508 0.02333 3.08930 D26 -0.06626 0.00043 0.00675 0.01505 0.02176 -0.04450 D27 1.52915 -0.00004 -0.01815 0.01287 -0.00522 1.52393 D28 -2.70978 -0.00035 -0.01778 -0.00055 -0.01824 -2.72802 D29 -0.59732 -0.00045 -0.01804 0.00746 -0.01029 -0.60761 D30 -1.56846 -0.00017 -0.02529 0.00808 -0.01725 -1.58572 D31 0.47580 -0.00048 -0.02492 -0.00534 -0.03027 0.44552 D32 2.58825 -0.00058 -0.02519 0.00267 -0.02232 2.56593 D33 0.00116 0.00007 0.00151 0.00154 0.00306 0.00423 D34 -3.13868 -0.00002 -0.00033 0.00173 0.00142 -3.13726 D35 3.13328 0.00020 0.00310 0.00165 0.00472 3.13800 D36 -0.00656 0.00012 0.00126 0.00183 0.00307 -0.00349 D37 -1.04420 0.00010 -0.08036 0.01701 -0.06295 -1.10715 D38 3.12975 0.00026 -0.08821 0.01791 -0.06990 3.05985 D39 1.14148 -0.00109 -0.08846 0.00618 -0.08241 1.05907 D40 -1.39784 0.00214 0.04658 -0.01579 0.03046 -1.36738 D41 0.51037 0.00035 0.05041 -0.01538 0.03401 0.54438 D42 0.29301 -0.00016 -0.00432 0.00386 -0.00065 0.29236 D43 2.25931 0.00080 0.00033 0.00291 0.00291 2.26222 D44 -1.83875 -0.00112 -0.00366 -0.00400 -0.00760 -1.84635 D45 0.12754 -0.00016 0.00099 -0.00494 -0.00403 0.12351 D46 2.44964 0.00045 -0.00480 0.01272 0.00795 2.45758 D47 -1.86725 0.00141 -0.00015 0.01178 0.01151 -1.85574 Item Value Threshold Converged? Maximum Force 0.016200 0.000450 NO RMS Force 0.002200 0.000300 NO Maximum Displacement 0.148316 0.001800 NO RMS Displacement 0.030565 0.001200 NO Predicted change in Energy=-7.361953D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.535680 -1.820371 0.065775 2 6 0 -3.145284 -1.781944 -0.012814 3 6 0 -2.470459 -0.551436 -0.042362 4 6 0 -3.200529 0.649571 0.003039 5 6 0 -4.604251 0.600507 0.103116 6 6 0 -5.265094 -0.625337 0.131573 7 1 0 -5.060060 -2.774176 0.080306 8 1 0 -2.575251 -2.710007 -0.049454 9 1 0 -5.173406 1.527485 0.150986 10 1 0 -6.351228 -0.661223 0.204951 11 8 0 -0.473226 0.419709 0.872078 12 8 0 0.010667 2.619879 -0.349109 13 6 0 -0.970561 -0.514177 -0.089584 14 6 0 -2.517482 1.965591 -0.093337 15 1 0 -2.408552 2.244239 -1.167524 16 1 0 -3.124219 2.770776 0.365116 17 1 0 -0.493110 -1.469008 0.222436 18 1 0 -0.583385 -0.249322 -1.094597 19 16 0 -0.859863 2.040876 0.697434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393145 0.000000 3 C 2.426319 1.403713 0.000000 4 C 2.808411 2.432193 1.406230 0.000000 5 C 2.422136 2.796086 2.429240 1.408140 0.000000 6 C 1.401599 2.419129 2.801018 2.429884 1.392916 7 H 1.088545 2.158602 3.414916 3.896905 3.405402 8 H 2.155925 1.089762 2.161124 3.417673 3.885823 9 H 3.409119 3.884898 3.415439 2.164455 1.088815 10 H 2.158520 3.403162 3.890191 3.418457 2.157373 11 O 4.708674 3.573542 2.401721 2.871628 4.205872 12 O 6.368455 5.426709 4.038233 3.783901 5.057652 13 C 3.800046 2.518441 1.501103 2.517070 3.805700 14 C 4.293244 3.800610 2.517983 1.485851 2.501331 15 H 4.750447 4.252797 3.014237 2.130824 3.022826 16 H 4.812531 4.568428 3.410357 2.153239 2.639926 17 H 4.060833 2.680913 2.195897 3.444797 4.604194 18 H 4.408548 3.175297 2.181633 2.976955 4.280665 19 S 5.368413 4.510161 3.140287 2.810095 4.055653 6 7 8 9 10 6 C 0.000000 7 H 2.159207 0.000000 8 H 3.407914 2.489022 0.000000 9 H 2.154861 4.303735 4.974628 0.000000 10 H 1.089201 2.479359 4.303514 2.486086 0.000000 11 O 4.960088 5.645073 3.881089 4.882503 6.013683 12 O 6.212579 7.415693 5.931648 5.321469 7.179577 13 C 4.301660 4.675517 2.719984 4.678692 5.390728 14 C 3.783235 5.381473 4.676161 2.702880 4.656902 15 H 4.252287 5.811374 5.081577 3.145889 5.086265 16 H 4.021377 5.880059 5.523786 2.406406 4.713582 17 H 4.846841 4.751915 2.439121 5.557809 5.913574 18 H 4.854203 5.272182 3.333890 5.077087 5.926761 19 S 5.180247 6.419286 5.106005 4.378222 6.139949 11 12 13 14 15 11 O 0.000000 12 O 2.562460 0.000000 13 C 1.429783 3.294309 0.000000 14 C 2.738752 2.623938 2.922709 0.000000 15 H 3.351772 2.581382 3.292208 1.115073 0.000000 16 H 3.579427 3.218758 3.954227 1.107534 1.771554 17 H 1.997419 4.159261 1.112213 3.999283 4.403307 18 H 2.080277 3.023403 1.109101 3.106300 3.091020 19 S 1.675760 1.479297 2.675808 1.838121 2.432666 16 17 18 19 16 H 0.000000 17 H 4.991879 0.000000 18 H 4.208039 1.797320 0.000000 19 S 2.402186 3.560817 2.921100 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 3.171877 0.481931 0.033917 2 6 0 2.049851 1.294321 -0.114185 3 6 0 0.768218 0.726632 -0.188725 4 6 0 0.614843 -0.669426 -0.118159 5 6 0 1.752928 -1.480973 0.052167 6 6 0 3.020692 -0.908518 0.124877 7 1 0 4.166722 0.920982 0.083399 8 1 0 2.163779 2.376644 -0.170563 9 1 0 1.638457 -2.561644 0.119726 10 1 0 3.900209 -1.538197 0.252597 11 8 0 -1.446728 1.189907 0.616045 12 8 0 -3.112604 -0.290979 -0.648088 13 6 0 -0.441322 1.607193 -0.310945 14 6 0 -0.722271 -1.301546 -0.260643 15 1 0 -0.929472 -1.481233 -1.341461 16 1 0 -0.751465 -2.298937 0.219973 17 1 0 -0.253484 2.662516 -0.014251 18 1 0 -0.863841 1.609086 -1.336410 19 16 0 -2.117822 -0.336145 0.445844 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4245533 0.6853076 0.5651427 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 340.9039717208 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: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\exo pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000012 -0.000794 0.001509 Ang= 0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785875567321E-01 A.U. after 17 cycles NFock= 16 Conv=0.19D-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 -0.001426880 0.000346195 -0.000015296 2 6 0.001670352 0.000400382 0.000129736 3 6 -0.000493069 -0.000547370 0.000188089 4 6 0.001138111 0.000167865 0.000646508 5 6 0.001199088 0.001065391 0.000002923 6 6 -0.000095152 -0.001122806 0.000106290 7 1 0.000400112 -0.000209623 0.000059269 8 1 -0.000292773 -0.000132234 0.000016288 9 1 -0.000256397 -0.000376519 -0.000071004 10 1 -0.000050100 0.000455620 -0.000077268 11 8 -0.001258318 -0.000648433 0.001388422 12 8 -0.008202280 -0.004109871 0.007572905 13 6 0.002304125 -0.002545852 -0.002372462 14 6 -0.000324158 0.000122272 -0.000819290 15 1 -0.000153309 0.000404487 0.000886736 16 1 0.000376984 0.000410580 -0.000950630 17 1 -0.001219846 0.001077596 0.000386768 18 1 -0.000703496 0.000232078 -0.000050712 19 16 0.007387006 0.005010244 -0.007027273 ------------------------------------------------------------------- Cartesian Forces: Max 0.008202280 RMS 0.002333157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011792987 RMS 0.001294781 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 -- RFO/linear search Update second derivatives using D2CorX and points 21 22 DE= -8.83D-04 DEPred=-7.36D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 2.38D-01 DXNew= 3.4376D+00 7.1486D-01 Trust test= 1.20D+00 RLast= 2.38D-01 DXMaxT set to 2.04D+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 Use linear search instead of GDIIS. Eigenvalues --- 0.00470 0.01699 0.01861 0.01920 0.02016 Eigenvalues --- 0.02056 0.02124 0.02156 0.02200 0.02294 Eigenvalues --- 0.03550 0.04424 0.05404 0.07109 0.07410 Eigenvalues --- 0.07822 0.10260 0.11022 0.12044 0.12797 Eigenvalues --- 0.13358 0.15175 0.15987 0.16001 0.16023 Eigenvalues --- 0.16467 0.21377 0.22002 0.22569 0.23278 Eigenvalues --- 0.24633 0.30307 0.33656 0.33683 0.33704 Eigenvalues --- 0.33863 0.35557 0.37283 0.37352 0.37692 Eigenvalues --- 0.39495 0.40484 0.41368 0.41872 0.45353 Eigenvalues --- 0.47946 0.48472 0.51588 0.54532 0.62833 Eigenvalues --- 1.02005 RFO step: Lambda=-2.34100371D-04 EMin= 4.70416168D-03 Quartic linear search produced a step of 0.40171. Iteration 1 RMS(Cart)= 0.01279280 RMS(Int)= 0.00012180 Iteration 2 RMS(Cart)= 0.00011786 RMS(Int)= 0.00008035 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63266 0.00075 0.00145 0.00183 0.00329 2.63595 R2 2.64864 -0.00032 -0.00195 -0.00096 -0.00289 2.64575 R3 2.05705 -0.00001 0.00017 -0.00023 -0.00006 2.05699 R4 2.65263 -0.00047 -0.00341 -0.00038 -0.00381 2.64883 R5 2.05935 -0.00004 -0.00051 0.00027 -0.00024 2.05911 R6 2.65739 0.00039 0.00143 0.00037 0.00173 2.65912 R7 2.83667 -0.00067 0.00552 -0.00278 0.00266 2.83934 R8 2.66100 -0.00053 -0.00094 -0.00083 -0.00178 2.65922 R9 2.80785 -0.00015 0.00236 -0.00222 0.00018 2.80803 R10 2.63223 0.00061 0.00132 0.00156 0.00290 2.63513 R11 2.05756 -0.00019 -0.00046 -0.00004 -0.00050 2.05706 R12 2.05829 0.00003 0.00059 -0.00017 0.00042 2.05871 R13 2.70190 0.00104 0.00152 0.00192 0.00337 2.70527 R14 3.16673 0.00137 0.01381 -0.00728 0.00655 3.17328 R15 2.79547 -0.01179 -0.00489 -0.00912 -0.01401 2.78146 R16 2.10178 -0.00134 -0.00364 -0.00274 -0.00638 2.09539 R17 2.09590 -0.00014 -0.00315 0.00026 -0.00289 2.09301 R18 2.10718 -0.00077 -0.00430 0.00043 -0.00386 2.10332 R19 2.09294 -0.00030 -0.00605 0.00191 -0.00415 2.08879 R20 3.47354 -0.00067 -0.00307 0.00294 -0.00003 3.47351 A1 2.09269 -0.00023 -0.00066 -0.00032 -0.00100 2.09169 A2 2.10099 -0.00035 -0.00207 -0.00156 -0.00362 2.09736 A3 2.08951 0.00057 0.00273 0.00188 0.00462 2.09413 A4 2.10036 -0.00006 -0.00015 -0.00026 -0.00046 2.09990 A5 2.09492 -0.00030 0.00007 -0.00180 -0.00170 2.09322 A6 2.08790 0.00036 0.00008 0.00206 0.00216 2.09006 A7 2.09256 0.00040 0.00203 0.00079 0.00283 2.09540 A8 2.09761 -0.00034 0.00660 -0.00208 0.00469 2.10229 A9 2.09274 -0.00006 -0.00871 0.00125 -0.00769 2.08505 A10 2.08297 -0.00042 -0.00208 -0.00070 -0.00280 2.08018 A11 2.11261 0.00138 0.00482 0.00207 0.00678 2.11938 A12 2.08717 -0.00096 -0.00258 -0.00142 -0.00390 2.08327 A13 2.10025 0.00030 0.00059 0.00060 0.00115 2.10140 A14 2.08811 0.00027 0.00239 0.00115 0.00355 2.09167 A15 2.09480 -0.00057 -0.00297 -0.00175 -0.00471 2.09009 A16 2.09728 0.00000 0.00046 -0.00004 0.00042 2.09770 A17 2.08750 0.00047 0.00253 0.00157 0.00410 2.09161 A18 2.09840 -0.00047 -0.00299 -0.00153 -0.00452 2.09388 A19 2.07320 0.00063 -0.00483 0.00664 0.00136 2.07456 A20 1.92049 -0.00126 -0.00890 -0.00500 -0.01427 1.90623 A21 1.98101 -0.00026 0.00387 -0.00485 -0.00092 1.98008 A22 1.96410 -0.00020 -0.00030 0.00030 -0.00002 1.96408 A23 1.79541 0.00039 0.00450 -0.00319 0.00148 1.79689 A24 1.90929 0.00078 -0.00181 0.00548 0.00360 1.91289 A25 1.88532 0.00067 0.00313 0.00746 0.01054 1.89586 A26 1.90575 0.00075 0.00222 0.00309 0.00535 1.91109 A27 1.94467 0.00059 0.00223 0.00222 0.00446 1.94913 A28 2.00747 -0.00112 -0.00104 -0.00316 -0.00426 2.00321 A29 1.84482 -0.00067 -0.00646 -0.00347 -0.00993 1.83489 A30 1.89241 0.00036 0.00081 -0.00013 0.00069 1.89310 A31 1.86103 0.00010 0.00167 0.00125 0.00296 1.86399 A32 1.89295 0.00085 0.00221 0.01191 0.01411 1.90706 A33 1.78573 0.00011 -0.00514 -0.00148 -0.00674 1.77899 A34 1.81560 -0.00204 0.00257 -0.01201 -0.00943 1.80617 D1 -0.01311 0.00001 -0.00006 0.00022 0.00016 -0.01294 D2 3.12608 0.00009 -0.00025 0.00100 0.00073 3.12681 D3 3.13261 -0.00002 -0.00007 0.00103 0.00096 3.13357 D4 -0.01138 0.00006 -0.00027 0.00181 0.00152 -0.00986 D5 0.01286 -0.00008 -0.00342 -0.00135 -0.00477 0.00809 D6 -3.12883 -0.00007 -0.00277 -0.00266 -0.00543 -3.13426 D7 -3.13283 -0.00006 -0.00342 -0.00216 -0.00558 -3.13841 D8 0.00866 -0.00005 -0.00277 -0.00347 -0.00624 0.00242 D9 -0.00371 0.00014 0.00569 0.00255 0.00828 0.00458 D10 3.11267 0.00017 0.00060 0.00062 0.00113 3.11380 D11 3.14028 0.00006 0.00589 0.00178 0.00772 -3.13518 D12 -0.02653 0.00009 0.00080 -0.00014 0.00057 -0.02596 D13 0.02058 -0.00021 -0.00785 -0.00417 -0.01204 0.00854 D14 -3.08914 -0.00022 -0.01266 -0.00240 -0.01515 -3.10429 D15 -3.09587 -0.00024 -0.00289 -0.00220 -0.00514 -3.10100 D16 0.07760 -0.00025 -0.00770 -0.00044 -0.00825 0.06935 D17 -2.32049 0.00007 0.02568 -0.00020 0.02538 -2.29511 D18 -0.31942 -0.00041 0.02793 -0.01031 0.01755 -0.30187 D19 1.82858 0.00012 0.03483 -0.00385 0.03097 1.85955 D20 0.79588 0.00011 0.02067 -0.00213 0.01842 0.81430 D21 2.79696 -0.00037 0.02292 -0.01224 0.01059 2.80755 D22 -1.33823 0.00016 0.02982 -0.00578 0.02401 -1.31422 D23 -0.02089 0.00014 0.00445 0.00306 0.00749 -0.01340 D24 3.12850 0.00010 0.00382 0.00383 0.00763 3.13613 D25 3.08930 0.00020 0.00937 0.00139 0.01073 3.10003 D26 -0.04450 0.00015 0.00874 0.00216 0.01088 -0.03362 D27 1.52393 -0.00012 -0.00210 -0.00192 -0.00397 1.51995 D28 -2.72802 -0.00014 -0.00733 -0.00297 -0.01024 -2.73826 D29 -0.60761 -0.00038 -0.00413 -0.00191 -0.00598 -0.61359 D30 -1.58572 -0.00014 -0.00693 -0.00016 -0.00711 -1.59283 D31 0.44552 -0.00016 -0.01216 -0.00122 -0.01338 0.43214 D32 2.56593 -0.00040 -0.00897 -0.00015 -0.00911 2.55682 D33 0.00423 0.00001 0.00123 -0.00030 0.00092 0.00515 D34 -3.13726 0.00000 0.00057 0.00101 0.00158 -3.13568 D35 3.13800 0.00005 0.00189 -0.00106 0.00081 3.13881 D36 -0.00349 0.00004 0.00123 0.00025 0.00147 -0.00202 D37 -1.10715 0.00008 -0.02529 0.00097 -0.02431 -1.13146 D38 3.05985 0.00078 -0.02808 0.01090 -0.01717 3.04268 D39 1.05907 -0.00049 -0.03310 0.00171 -0.03144 1.02763 D40 -1.36738 0.00187 0.01224 0.00913 0.02138 -1.34600 D41 0.54438 -0.00005 0.01366 -0.00068 0.01284 0.55722 D42 0.29236 0.00022 -0.00026 0.00271 0.00248 0.29484 D43 2.26222 0.00048 0.00117 0.01099 0.01217 2.27439 D44 -1.84635 -0.00025 -0.00305 0.00096 -0.00205 -1.84840 D45 0.12351 0.00001 -0.00162 0.00925 0.00763 0.13114 D46 2.45758 0.00031 0.00319 0.00441 0.00763 2.46521 D47 -1.85574 0.00057 0.00462 0.01270 0.01732 -1.83842 Item Value Threshold Converged? Maximum Force 0.011793 0.000450 NO RMS Force 0.001295 0.000300 NO Maximum Displacement 0.048344 0.001800 NO RMS Displacement 0.012808 0.001200 NO Predicted change in Energy=-1.970586D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.537375 -1.821162 0.076476 2 6 0 -3.145426 -1.785874 -0.006833 3 6 0 -2.470124 -0.558335 -0.050140 4 6 0 -3.195009 0.646853 -0.004091 5 6 0 -4.597877 0.600436 0.095953 6 6 0 -5.262556 -0.624854 0.132725 7 1 0 -5.059828 -2.775743 0.102429 8 1 0 -2.578777 -2.716096 -0.036753 9 1 0 -5.168918 1.526246 0.137509 10 1 0 -6.349246 -0.652559 0.204703 11 8 0 -0.488090 0.408003 0.877614 12 8 0 -0.001892 2.629699 -0.324464 13 6 0 -0.969159 -0.516405 -0.103926 14 6 0 -2.514242 1.964540 -0.095147 15 1 0 -2.397011 2.248988 -1.164811 16 1 0 -3.123593 2.770717 0.352676 17 1 0 -0.490019 -1.470067 0.196853 18 1 0 -0.588118 -0.228890 -1.103357 19 16 0 -0.863714 2.036138 0.710614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394887 0.000000 3 C 2.425756 1.401699 0.000000 4 C 2.810612 2.433234 1.407145 0.000000 5 C 2.422432 2.795471 2.427227 1.407197 0.000000 6 C 1.400072 2.418611 2.799204 2.431195 1.394449 7 H 1.088511 2.157942 3.412733 3.899111 3.407643 8 H 2.156348 1.089633 2.160536 3.419098 3.885069 9 H 3.407009 3.884005 3.415287 2.165572 1.088549 10 H 2.159850 3.404940 3.888627 3.417789 2.156182 11 O 4.691238 3.557636 2.392278 2.856898 4.187884 12 O 6.367223 5.429547 4.041161 3.772308 5.041601 13 C 3.803564 2.521332 1.502513 2.513473 3.801958 14 C 4.295819 3.804181 2.523662 1.485945 2.497765 15 H 4.763199 4.263935 3.021406 2.133284 3.025071 16 H 4.812527 4.570803 3.416412 2.154804 2.636198 17 H 4.064339 2.681867 2.193872 3.440741 4.601268 18 H 4.418593 3.188477 2.181684 2.961620 4.266649 19 S 5.364390 4.508737 3.144931 2.806394 4.047594 6 7 8 9 10 6 C 0.000000 7 H 2.160634 0.000000 8 H 3.406565 2.485668 0.000000 9 H 2.153143 4.303516 4.973597 0.000000 10 H 1.089424 2.486156 4.304988 2.478888 0.000000 11 O 4.941374 5.624761 3.868724 4.869125 5.994227 12 O 6.202880 7.415104 5.941434 5.303695 7.165343 13 C 4.301281 4.677688 2.726540 4.676397 5.390652 14 C 3.782871 5.384174 4.681444 2.700654 4.652566 15 H 4.260741 5.826183 5.094860 3.146722 5.090649 16 H 4.019135 5.880038 5.527530 2.403822 4.705906 17 H 4.847227 4.753616 2.443372 5.556394 5.915989 18 H 4.851294 5.285506 3.359547 5.060038 5.922932 19 S 5.173456 6.413381 5.107222 4.373011 6.129935 11 12 13 14 15 11 O 0.000000 12 O 2.572414 0.000000 13 C 1.431565 3.298820 0.000000 14 C 2.733929 2.609009 2.922746 0.000000 15 H 3.347343 2.566655 3.288105 1.113029 0.000000 16 H 3.578248 3.197409 3.956671 1.105340 1.761502 17 H 1.997645 4.161505 1.108835 3.997408 4.395693 18 H 2.083239 3.020243 1.107574 3.088297 3.068510 19 S 1.679228 1.471883 2.681430 1.838102 2.431774 16 17 18 19 16 H 0.000000 17 H 4.994421 0.000000 18 H 4.188832 1.800191 0.000000 19 S 2.403077 3.563295 2.914926 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 3.171976 0.472528 0.046916 2 6 0 2.053400 1.291242 -0.108663 3 6 0 0.772428 0.729368 -0.199039 4 6 0 0.608370 -0.666349 -0.127498 5 6 0 1.741585 -1.482505 0.045469 6 6 0 3.013090 -0.916090 0.128746 7 1 0 4.166347 0.910919 0.109343 8 1 0 2.174109 2.373014 -0.158636 9 1 0 1.626494 -2.563183 0.107333 10 1 0 3.886128 -1.554969 0.257138 11 8 0 -1.428450 1.194170 0.615264 12 8 0 -3.111826 -0.298150 -0.632351 13 6 0 -0.437815 1.609984 -0.330844 14 6 0 -0.729673 -1.297447 -0.266734 15 1 0 -0.945598 -1.476715 -1.343801 16 1 0 -0.760595 -2.297061 0.204003 17 1 0 -0.249151 2.664820 -0.045816 18 1 0 -0.867578 1.590793 -1.351459 19 16 0 -2.116757 -0.328759 0.451779 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4226285 0.6869302 0.5663211 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 341.0448392619 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: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\exo pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000826 -0.000268 0.001240 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788316709856E-01 A.U. after 16 cycles NFock= 15 Conv=0.57D-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 -0.000383715 -0.000034344 0.000009541 2 6 0.000593810 -0.000104727 -0.000101494 3 6 0.000749853 0.000636527 -0.000039327 4 6 -0.000314251 0.000450171 0.000528825 5 6 0.000437927 0.000256238 0.000070756 6 6 -0.000220040 -0.000256846 0.000008013 7 1 0.000128932 -0.000018108 0.000012724 8 1 -0.000178552 -0.000103254 -0.000036698 9 1 -0.000052678 -0.000091144 0.000006408 10 1 0.000078686 0.000101049 -0.000010288 11 8 0.000015323 0.000692560 0.000390384 12 8 -0.003528679 -0.002204488 0.003652942 13 6 0.000163086 -0.000545503 -0.000729071 14 6 -0.000165119 -0.000962668 -0.000532822 15 1 0.000109016 0.000110772 -0.000224619 16 1 -0.000365307 0.000827115 -0.000052160 17 1 -0.000303626 -0.000010762 0.000362496 18 1 -0.000234499 0.000027682 -0.000279193 19 16 0.003469834 0.001229731 -0.003036416 ------------------------------------------------------------------- Cartesian Forces: Max 0.003652942 RMS 0.001025493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005523994 RMS 0.000594134 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 Update second derivatives using D2CorX and points 21 22 23 DE= -2.44D-04 DEPred=-1.97D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 9.52D-02 DXNew= 3.4376D+00 2.8557D-01 Trust test= 1.24D+00 RLast= 9.52D-02 DXMaxT set to 2.04D+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 Use linear search instead of GDIIS. Eigenvalues --- 0.00506 0.01771 0.01856 0.01932 0.02014 Eigenvalues --- 0.02063 0.02123 0.02154 0.02200 0.02294 Eigenvalues --- 0.03498 0.04332 0.05313 0.06990 0.07487 Eigenvalues --- 0.07821 0.10050 0.10891 0.11966 0.12798 Eigenvalues --- 0.13294 0.14955 0.15998 0.16012 0.16020 Eigenvalues --- 0.16395 0.21713 0.22000 0.22794 0.23264 Eigenvalues --- 0.24685 0.30585 0.33656 0.33684 0.33707 Eigenvalues --- 0.33850 0.35739 0.37283 0.37350 0.37839 Eigenvalues --- 0.39612 0.40610 0.41279 0.41900 0.45356 Eigenvalues --- 0.47379 0.48471 0.51872 0.54428 0.62781 Eigenvalues --- 0.84497 RFO step: Lambda=-4.68493721D-05 EMin= 5.05861359D-03 Quartic linear search produced a step of 0.31481. Iteration 1 RMS(Cart)= 0.00309850 RMS(Int)= 0.00001000 Iteration 2 RMS(Cart)= 0.00000623 RMS(Int)= 0.00000833 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63595 0.00026 0.00104 0.00021 0.00125 2.63720 R2 2.64575 0.00002 -0.00091 -0.00001 -0.00092 2.64483 R3 2.05699 -0.00005 -0.00002 -0.00015 -0.00017 2.05682 R4 2.64883 0.00013 -0.00120 0.00060 -0.00060 2.64823 R5 2.05911 0.00000 -0.00008 -0.00005 -0.00012 2.05898 R6 2.65912 0.00026 0.00054 0.00037 0.00091 2.66003 R7 2.83934 -0.00055 0.00084 -0.00028 0.00056 2.83989 R8 2.65922 -0.00024 -0.00056 -0.00033 -0.00089 2.65833 R9 2.80803 -0.00044 0.00006 -0.00122 -0.00117 2.80686 R10 2.63513 0.00022 0.00091 0.00013 0.00105 2.63617 R11 2.05706 -0.00005 -0.00016 -0.00007 -0.00022 2.05684 R12 2.05871 -0.00008 0.00013 -0.00026 -0.00013 2.05858 R13 2.70527 0.00038 0.00106 0.00027 0.00133 2.70660 R14 3.17328 -0.00059 0.00206 -0.00169 0.00037 3.17365 R15 2.78146 -0.00552 -0.00441 -0.00426 -0.00867 2.77279 R16 2.09539 -0.00002 -0.00201 0.00086 -0.00115 2.09424 R17 2.09301 0.00018 -0.00091 0.00035 -0.00056 2.09245 R18 2.10332 0.00026 -0.00122 0.00100 -0.00022 2.10310 R19 2.08879 0.00078 -0.00131 0.00220 0.00089 2.08968 R20 3.47351 0.00028 -0.00001 -0.00012 -0.00012 3.47339 A1 2.09169 -0.00001 -0.00031 0.00010 -0.00021 2.09147 A2 2.09736 -0.00012 -0.00114 -0.00051 -0.00165 2.09571 A3 2.09413 0.00013 0.00145 0.00041 0.00186 2.09599 A4 2.09990 -0.00003 -0.00015 0.00026 0.00011 2.10001 A5 2.09322 -0.00020 -0.00053 -0.00126 -0.00180 2.09143 A6 2.09006 0.00022 0.00068 0.00100 0.00168 2.09174 A7 2.09540 -0.00005 0.00089 -0.00076 0.00013 2.09552 A8 2.10229 -0.00049 0.00148 -0.00285 -0.00136 2.10093 A9 2.08505 0.00054 -0.00242 0.00363 0.00119 2.08624 A10 2.08018 0.00005 -0.00088 0.00048 -0.00040 2.07977 A11 2.11938 -0.00017 0.00213 -0.00139 0.00073 2.12011 A12 2.08327 0.00012 -0.00123 0.00083 -0.00038 2.08289 A13 2.10140 0.00006 0.00036 0.00013 0.00048 2.10188 A14 2.09167 0.00007 0.00112 0.00021 0.00134 2.09300 A15 2.09009 -0.00012 -0.00148 -0.00035 -0.00183 2.08827 A16 2.09770 -0.00001 0.00013 -0.00022 -0.00009 2.09760 A17 2.09161 0.00011 0.00129 0.00041 0.00171 2.09332 A18 2.09388 -0.00010 -0.00142 -0.00019 -0.00161 2.09226 A19 2.07456 -0.00022 0.00043 0.00056 0.00095 2.07552 A20 1.90623 -0.00039 -0.00449 0.00130 -0.00322 1.90301 A21 1.98008 -0.00012 -0.00029 -0.00199 -0.00229 1.97779 A22 1.96408 -0.00019 -0.00001 -0.00096 -0.00096 1.96312 A23 1.79689 0.00003 0.00047 -0.00142 -0.00096 1.79593 A24 1.91289 0.00043 0.00113 0.00056 0.00167 1.91456 A25 1.89586 0.00028 0.00332 0.00254 0.00585 1.90172 A26 1.91109 0.00024 0.00168 0.00102 0.00271 1.91381 A27 1.94913 0.00026 0.00140 0.00129 0.00270 1.95183 A28 2.00321 -0.00050 -0.00134 -0.00182 -0.00318 2.00003 A29 1.83489 -0.00021 -0.00313 -0.00106 -0.00419 1.83069 A30 1.89310 0.00012 0.00022 -0.00043 -0.00020 1.89290 A31 1.86399 0.00010 0.00093 0.00100 0.00195 1.86594 A32 1.90706 -0.00007 0.00444 -0.00350 0.00093 1.90799 A33 1.77899 0.00049 -0.00212 0.00314 0.00101 1.78000 A34 1.80617 -0.00060 -0.00297 -0.00039 -0.00335 1.80282 D1 -0.01294 0.00002 0.00005 0.00073 0.00078 -0.01217 D2 3.12681 0.00003 0.00023 0.00040 0.00063 3.12743 D3 3.13357 0.00002 0.00030 0.00086 0.00116 3.13473 D4 -0.00986 0.00002 0.00048 0.00053 0.00101 -0.00885 D5 0.00809 0.00001 -0.00150 0.00104 -0.00046 0.00763 D6 -3.13426 -0.00001 -0.00171 0.00040 -0.00131 -3.13557 D7 -3.13841 0.00001 -0.00176 0.00090 -0.00086 -3.13927 D8 0.00242 -0.00001 -0.00196 0.00026 -0.00170 0.00072 D9 0.00458 -0.00003 0.00261 -0.00293 -0.00031 0.00426 D10 3.11380 0.00001 0.00036 -0.00230 -0.00195 3.11186 D11 -3.13518 -0.00004 0.00243 -0.00260 -0.00016 -3.13534 D12 -0.02596 0.00001 0.00018 -0.00196 -0.00179 -0.02774 D13 0.00854 0.00002 -0.00379 0.00333 -0.00046 0.00808 D14 -3.10429 0.00010 -0.00477 0.00662 0.00184 -3.10244 D15 -3.10100 -0.00001 -0.00162 0.00282 0.00120 -3.09980 D16 0.06935 0.00007 -0.00260 0.00612 0.00351 0.07286 D17 -2.29511 0.00012 0.00799 -0.00747 0.00050 -2.29461 D18 -0.30187 -0.00015 0.00552 -0.00954 -0.00402 -0.30588 D19 1.85955 -0.00002 0.00975 -0.00846 0.00128 1.86083 D20 0.81430 0.00016 0.00580 -0.00692 -0.00114 0.81316 D21 2.80755 -0.00012 0.00333 -0.00899 -0.00566 2.80189 D22 -1.31422 0.00002 0.00756 -0.00791 -0.00036 -1.31458 D23 -0.01340 0.00001 0.00236 -0.00158 0.00077 -0.01263 D24 3.13613 0.00002 0.00240 -0.00092 0.00148 3.13761 D25 3.10003 -0.00007 0.00338 -0.00484 -0.00146 3.09857 D26 -0.03362 -0.00006 0.00342 -0.00418 -0.00076 -0.03438 D27 1.51995 -0.00019 -0.00125 -0.00459 -0.00584 1.51411 D28 -2.73826 -0.00014 -0.00323 -0.00450 -0.00772 -2.74598 D29 -0.61359 -0.00018 -0.00188 -0.00352 -0.00539 -0.61898 D30 -1.59283 -0.00011 -0.00224 -0.00129 -0.00353 -1.59636 D31 0.43214 -0.00006 -0.00421 -0.00120 -0.00541 0.42673 D32 2.55682 -0.00010 -0.00287 -0.00021 -0.00309 2.55373 D33 0.00515 -0.00002 0.00029 -0.00060 -0.00031 0.00483 D34 -3.13568 0.00000 0.00050 0.00003 0.00053 -3.13516 D35 3.13881 -0.00003 0.00026 -0.00126 -0.00100 3.13781 D36 -0.00202 -0.00001 0.00046 -0.00062 -0.00016 -0.00218 D37 -1.13146 0.00013 -0.00765 0.00831 0.00066 -1.13079 D38 3.04268 0.00044 -0.00541 0.01077 0.00536 3.04804 D39 1.02763 -0.00009 -0.00990 0.00834 -0.00157 1.02606 D40 -1.34600 0.00046 0.00673 -0.00450 0.00224 -1.34376 D41 0.55722 -0.00002 0.00404 -0.00475 -0.00072 0.55650 D42 0.29484 0.00017 0.00078 0.00302 0.00381 0.29865 D43 2.27439 0.00007 0.00383 0.00021 0.00405 2.27844 D44 -1.84840 0.00011 -0.00065 0.00329 0.00264 -1.84576 D45 0.13114 0.00001 0.00240 0.00048 0.00288 0.13403 D46 2.46521 0.00024 0.00240 0.00422 0.00662 2.47183 D47 -1.83842 0.00014 0.00545 0.00141 0.00686 -1.83156 Item Value Threshold Converged? Maximum Force 0.005524 0.000450 NO RMS Force 0.000594 0.000300 NO Maximum Displacement 0.014413 0.001800 NO RMS Displacement 0.003100 0.001200 NO Predicted change in Energy=-3.826970D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.536792 -1.820776 0.077052 2 6 0 -3.144331 -1.785330 -0.008677 3 6 0 -2.469172 -0.558074 -0.051961 4 6 0 -3.194013 0.647624 -0.003868 5 6 0 -4.596295 0.600830 0.097588 6 6 0 -5.261476 -0.624807 0.134743 7 1 0 -5.057472 -2.776198 0.103971 8 1 0 -2.579389 -2.716458 -0.040230 9 1 0 -5.168749 1.525615 0.139435 10 1 0 -6.348104 -0.650522 0.207361 11 8 0 -0.489587 0.406433 0.877958 12 8 0 -0.008289 2.629284 -0.318376 13 6 0 -0.967858 -0.518192 -0.105771 14 6 0 -2.514605 1.965165 -0.097058 15 1 0 -2.394034 2.249326 -1.166306 16 1 0 -3.124650 2.774614 0.345049 17 1 0 -0.492468 -1.471714 0.199133 18 1 0 -0.587556 -0.229947 -1.104946 19 16 0 -0.866135 2.034760 0.712932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395547 0.000000 3 C 2.426132 1.401382 0.000000 4 C 2.811157 2.433465 1.407627 0.000000 5 C 2.422425 2.795220 2.426948 1.406726 0.000000 6 C 1.399585 2.418613 2.799335 2.431604 1.395003 7 H 1.088422 2.157456 3.412286 3.899573 3.408379 8 H 2.155790 1.089567 2.161229 3.419961 3.884754 9 H 3.406112 3.883627 3.415569 2.165869 1.088430 10 H 2.160399 3.405674 3.888690 3.417322 2.155636 11 O 4.688474 3.554943 2.390351 2.854770 4.184713 12 O 6.361348 5.423974 4.035613 3.764934 5.033632 13 C 3.803609 2.520338 1.502807 2.515010 3.802516 14 C 4.295685 3.804022 2.524051 1.485327 2.496544 15 H 4.764776 4.263977 3.021408 2.134638 3.027362 16 H 4.814933 4.573685 3.419660 2.156535 2.636723 17 H 4.061195 2.678418 2.192064 3.439643 4.598603 18 H 4.418634 3.187181 2.181037 2.962452 4.266881 19 S 5.361271 4.505995 3.142861 2.803028 4.043377 6 7 8 9 10 6 C 0.000000 7 H 2.161261 0.000000 8 H 3.405762 2.482995 0.000000 9 H 2.152425 4.303398 4.973153 0.000000 10 H 1.089355 2.488959 4.304951 2.476099 0.000000 11 O 4.938295 5.620834 3.868177 4.867499 5.990749 12 O 6.195999 7.408905 5.938424 5.296982 7.157289 13 C 4.301671 4.676273 2.726482 4.678115 5.390975 14 C 3.782458 5.383968 4.682417 2.700669 4.650829 15 H 4.263285 5.827813 5.095235 3.150835 5.092225 16 H 4.020735 5.882638 5.531512 2.404291 4.705440 17 H 4.844052 4.748684 2.441705 5.554741 5.912943 18 H 4.851626 5.284414 3.359130 5.061405 5.923086 19 S 5.169780 6.409639 5.106523 4.370425 6.125221 11 12 13 14 15 11 O 0.000000 12 O 2.569811 0.000000 13 C 1.432270 3.297359 0.000000 14 C 2.735141 2.602240 2.925673 0.000000 15 H 3.346968 2.560300 3.289053 1.112914 0.000000 16 H 3.582713 3.189508 3.962015 1.105812 1.758954 17 H 1.997060 4.161782 1.108227 3.998613 4.396194 18 H 2.084823 3.021498 1.107278 3.089964 3.068213 19 S 1.679426 1.467295 2.682944 1.838037 2.431471 16 17 18 19 16 H 0.000000 17 H 4.998097 0.000000 18 H 4.191268 1.803233 0.000000 19 S 2.404914 3.563562 2.917394 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 3.170823 0.470967 0.048532 2 6 0 2.052379 1.290508 -0.109540 3 6 0 0.771433 0.729517 -0.200856 4 6 0 0.606146 -0.666483 -0.128217 5 6 0 1.738536 -1.482667 0.046189 6 6 0 3.010895 -0.917012 0.130851 7 1 0 4.164465 0.910553 0.112599 8 1 0 2.175675 2.371885 -0.160324 9 1 0 1.624561 -2.563364 0.107709 10 1 0 3.882230 -1.557961 0.259894 11 8 0 -1.426644 1.195011 0.614958 12 8 0 -3.107313 -0.299408 -0.628420 13 6 0 -0.437296 1.612700 -0.332736 14 6 0 -0.730904 -1.297539 -0.270556 15 1 0 -0.948881 -1.473757 -1.347594 16 1 0 -0.763772 -2.300571 0.193845 17 1 0 -0.245520 2.664956 -0.042657 18 1 0 -0.866440 1.593343 -1.353288 19 16 0 -2.115171 -0.328116 0.452219 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4208604 0.6880890 0.5670156 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 341.1215343047 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: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\exo pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000001 0.000170 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788793844433E-01 A.U. after 15 cycles NFock= 14 Conv=0.50D-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 0.000022837 -0.000078884 0.000005273 2 6 0.000081030 -0.000098383 -0.000041895 3 6 0.000638419 0.000521686 -0.000068047 4 6 -0.000497161 0.000236995 0.000209599 5 6 0.000084150 -0.000065911 0.000079835 6 6 -0.000136035 0.000012932 -0.000024315 7 1 -0.000017279 0.000031490 -0.000013782 8 1 -0.000044769 -0.000037730 -0.000040529 9 1 0.000029802 0.000036965 0.000035024 10 1 0.000059746 -0.000043751 0.000025626 11 8 0.000088616 0.000582576 0.000041222 12 8 -0.000786177 -0.000458257 0.000993037 13 6 -0.000488173 0.000185678 -0.000091635 14 6 -0.000259613 -0.000706802 -0.000263888 15 1 0.000121633 -0.000104486 -0.000334856 16 1 -0.000256076 0.000473902 0.000041290 17 1 0.000045022 -0.000196584 0.000131101 18 1 0.000011512 -0.000047158 -0.000163852 19 16 0.001302516 -0.000244278 -0.000519207 ------------------------------------------------------------------- Cartesian Forces: Max 0.001302516 RMS 0.000343693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001343282 RMS 0.000201331 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 21 22 23 24 DE= -4.77D-05 DEPred=-3.83D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.59D-02 DXNew= 3.4376D+00 7.7591D-02 Trust test= 1.25D+00 RLast= 2.59D-02 DXMaxT set to 2.04D+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 --- 0.00491 0.01684 0.01860 0.01939 0.02017 Eigenvalues --- 0.02059 0.02123 0.02153 0.02200 0.02293 Eigenvalues --- 0.03147 0.04245 0.05280 0.07195 0.07507 Eigenvalues --- 0.07827 0.10026 0.10973 0.11948 0.12798 Eigenvalues --- 0.13207 0.15286 0.15985 0.15999 0.16031 Eigenvalues --- 0.16417 0.20888 0.22002 0.22714 0.24292 Eigenvalues --- 0.24608 0.32096 0.33656 0.33685 0.33747 Eigenvalues --- 0.33852 0.36089 0.37159 0.37435 0.37671 Eigenvalues --- 0.39504 0.40537 0.41329 0.41877 0.45246 Eigenvalues --- 0.47010 0.48471 0.51781 0.55625 0.62708 Eigenvalues --- 0.71937 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 RFO step: Lambda=-7.20381320D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.32650 -0.32650 Iteration 1 RMS(Cart)= 0.00333923 RMS(Int)= 0.00000583 Iteration 2 RMS(Cart)= 0.00000740 RMS(Int)= 0.00000186 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63720 0.00003 0.00041 -0.00010 0.00031 2.63751 R2 2.64483 0.00004 -0.00030 0.00025 -0.00005 2.64479 R3 2.05682 -0.00002 -0.00005 -0.00004 -0.00010 2.05673 R4 2.64823 0.00014 -0.00020 0.00039 0.00020 2.64843 R5 2.05898 0.00001 -0.00004 0.00003 -0.00001 2.05897 R6 2.66003 -0.00002 0.00030 -0.00019 0.00010 2.66013 R7 2.83989 -0.00035 0.00018 -0.00106 -0.00088 2.83902 R8 2.65833 -0.00006 -0.00029 -0.00008 -0.00037 2.65796 R9 2.80686 -0.00025 -0.00038 -0.00052 -0.00090 2.80596 R10 2.63617 0.00007 0.00034 -0.00001 0.00033 2.63650 R11 2.05684 0.00002 -0.00007 0.00008 0.00001 2.05684 R12 2.05858 -0.00006 -0.00004 -0.00016 -0.00021 2.05838 R13 2.70660 0.00009 0.00044 0.00047 0.00091 2.70751 R14 3.17365 -0.00068 0.00012 -0.00273 -0.00261 3.17105 R15 2.77279 -0.00134 -0.00283 -0.00021 -0.00304 2.76975 R16 2.09424 0.00022 -0.00038 0.00077 0.00040 2.09464 R17 2.09245 0.00014 -0.00018 0.00044 0.00026 2.09271 R18 2.10310 0.00031 -0.00007 0.00083 0.00076 2.10386 R19 2.08968 0.00050 0.00029 0.00126 0.00156 2.09124 R20 3.47339 0.00061 -0.00004 0.00186 0.00182 3.47521 A1 2.09147 0.00002 -0.00007 0.00017 0.00010 2.09157 A2 2.09571 0.00002 -0.00054 0.00037 -0.00017 2.09554 A3 2.09599 -0.00004 0.00061 -0.00054 0.00006 2.09605 A4 2.10001 0.00000 0.00004 -0.00009 -0.00005 2.09996 A5 2.09143 -0.00006 -0.00059 -0.00011 -0.00070 2.09073 A6 2.09174 0.00006 0.00055 0.00020 0.00075 2.09249 A7 2.09552 -0.00009 0.00004 -0.00028 -0.00024 2.09529 A8 2.10093 -0.00027 -0.00044 -0.00043 -0.00087 2.10006 A9 2.08624 0.00036 0.00039 0.00070 0.00109 2.08732 A10 2.07977 0.00011 -0.00013 0.00046 0.00033 2.08011 A11 2.12011 -0.00043 0.00024 -0.00235 -0.00212 2.11800 A12 2.08289 0.00032 -0.00013 0.00187 0.00175 2.08463 A13 2.10188 -0.00002 0.00016 -0.00022 -0.00006 2.10183 A14 2.09300 -0.00004 0.00044 -0.00044 -0.00001 2.09300 A15 2.08827 0.00005 -0.00060 0.00066 0.00007 2.08833 A16 2.09760 -0.00003 -0.00003 -0.00008 -0.00011 2.09750 A17 2.09332 -0.00003 0.00056 -0.00051 0.00004 2.09336 A18 2.09226 0.00006 -0.00053 0.00059 0.00006 2.09233 A19 2.07552 -0.00019 0.00031 -0.00096 -0.00065 2.07487 A20 1.90301 0.00003 -0.00105 -0.00066 -0.00171 1.90129 A21 1.97779 -0.00007 -0.00075 -0.00017 -0.00093 1.97687 A22 1.96312 -0.00003 -0.00031 0.00065 0.00033 1.96345 A23 1.79593 -0.00007 -0.00031 -0.00026 -0.00058 1.79535 A24 1.91456 0.00012 0.00055 0.00085 0.00140 1.91596 A25 1.90172 0.00003 0.00191 -0.00044 0.00147 1.90319 A26 1.91381 -0.00003 0.00089 -0.00022 0.00067 1.91447 A27 1.95183 0.00004 0.00088 0.00021 0.00109 1.95292 A28 2.00003 -0.00002 -0.00104 -0.00011 -0.00116 1.99887 A29 1.83069 0.00000 -0.00137 0.00086 -0.00051 1.83019 A30 1.89290 0.00002 -0.00007 -0.00038 -0.00045 1.89245 A31 1.86594 -0.00001 0.00064 -0.00028 0.00036 1.86630 A32 1.90799 -0.00006 0.00030 0.00190 0.00221 1.91019 A33 1.78000 0.00010 0.00033 -0.00072 -0.00040 1.77960 A34 1.80282 0.00001 -0.00109 -0.00088 -0.00198 1.80085 D1 -0.01217 0.00000 0.00025 -0.00041 -0.00015 -0.01232 D2 3.12743 0.00000 0.00020 -0.00015 0.00005 3.12749 D3 3.13473 0.00001 0.00038 -0.00011 0.00027 3.13500 D4 -0.00885 0.00001 0.00033 0.00015 0.00047 -0.00838 D5 0.00763 0.00003 -0.00015 0.00140 0.00125 0.00888 D6 -3.13557 0.00002 -0.00043 0.00155 0.00112 -3.13444 D7 -3.13927 0.00002 -0.00028 0.00111 0.00083 -3.13844 D8 0.00072 0.00002 -0.00056 0.00126 0.00070 0.00142 D9 0.00426 -0.00005 -0.00010 -0.00172 -0.00182 0.00244 D10 3.11186 -0.00002 -0.00064 -0.00193 -0.00256 3.10929 D11 -3.13534 -0.00005 -0.00005 -0.00198 -0.00203 -3.13737 D12 -0.02774 -0.00002 -0.00058 -0.00218 -0.00277 -0.03051 D13 0.00808 0.00006 -0.00015 0.00283 0.00268 0.01076 D14 -3.10244 0.00010 0.00060 0.00340 0.00400 -3.09844 D15 -3.09980 0.00005 0.00039 0.00305 0.00345 -3.09635 D16 0.07286 0.00009 0.00115 0.00363 0.00477 0.07764 D17 -2.29461 0.00010 0.00016 0.00022 0.00038 -2.29423 D18 -0.30588 -0.00001 -0.00131 -0.00062 -0.00192 -0.30781 D19 1.86083 -0.00005 0.00042 -0.00083 -0.00041 1.86042 D20 0.81316 0.00011 -0.00037 0.00000 -0.00038 0.81278 D21 2.80189 0.00000 -0.00185 -0.00084 -0.00268 2.79920 D22 -1.31458 -0.00004 -0.00012 -0.00105 -0.00117 -1.31575 D23 -0.01263 -0.00003 0.00025 -0.00184 -0.00159 -0.01422 D24 3.13761 -0.00002 0.00048 -0.00206 -0.00158 3.13603 D25 3.09857 -0.00008 -0.00048 -0.00248 -0.00296 3.09561 D26 -0.03438 -0.00008 -0.00025 -0.00270 -0.00295 -0.03733 D27 1.51411 -0.00011 -0.00191 -0.00512 -0.00703 1.50708 D28 -2.74598 -0.00010 -0.00252 -0.00408 -0.00659 -2.75258 D29 -0.61898 -0.00010 -0.00176 -0.00437 -0.00613 -0.62511 D30 -1.59636 -0.00007 -0.00115 -0.00453 -0.00568 -1.60204 D31 0.42673 -0.00006 -0.00177 -0.00348 -0.00524 0.42149 D32 2.55373 -0.00005 -0.00101 -0.00377 -0.00478 2.54895 D33 0.00483 -0.00002 -0.00010 -0.00027 -0.00037 0.00446 D34 -3.13516 -0.00001 0.00017 -0.00042 -0.00024 -3.13540 D35 3.13781 -0.00002 -0.00033 -0.00005 -0.00038 3.13742 D36 -0.00218 -0.00001 -0.00005 -0.00020 -0.00026 -0.00244 D37 -1.13079 -0.00004 0.00022 -0.00291 -0.00269 -1.13348 D38 3.04804 0.00007 0.00175 -0.00225 -0.00051 3.04753 D39 1.02606 0.00002 -0.00051 -0.00198 -0.00249 1.02357 D40 -1.34376 -0.00004 0.00073 0.00241 0.00314 -1.34062 D41 0.55650 0.00000 -0.00024 0.00176 0.00152 0.55802 D42 0.29865 0.00011 0.00124 0.00175 0.00299 0.30164 D43 2.27844 0.00008 0.00132 0.00326 0.00458 2.28302 D44 -1.84576 0.00015 0.00086 0.00240 0.00327 -1.84249 D45 0.13403 0.00012 0.00094 0.00391 0.00485 0.13888 D46 2.47183 0.00014 0.00216 0.00173 0.00389 2.47572 D47 -1.83156 0.00011 0.00224 0.00323 0.00547 -1.82609 Item Value Threshold Converged? Maximum Force 0.001343 0.000450 NO RMS Force 0.000201 0.000300 YES Maximum Displacement 0.015366 0.001800 NO RMS Displacement 0.003341 0.001200 NO Predicted change in Energy=-9.620666D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.536295 -1.820632 0.076050 2 6 0 -3.143792 -1.784547 -0.011404 3 6 0 -2.469101 -0.556855 -0.052986 4 6 0 -3.194792 0.648345 -0.003633 5 6 0 -4.596654 0.600973 0.100593 6 6 0 -5.261388 -0.625118 0.137366 7 1 0 -5.056432 -2.776322 0.101879 8 1 0 -2.579253 -2.715812 -0.045787 9 1 0 -5.169306 1.525524 0.144900 10 1 0 -6.347729 -0.651411 0.212377 11 8 0 -0.492613 0.406445 0.881022 12 8 0 -0.009744 2.628625 -0.314989 13 6 0 -0.968183 -0.517567 -0.105289 14 6 0 -2.514182 1.964480 -0.100253 15 1 0 -2.389612 2.244713 -1.170496 16 1 0 -3.124328 2.777652 0.336917 17 1 0 -0.494275 -1.471512 0.201361 18 1 0 -0.586391 -0.229051 -1.103970 19 16 0 -0.866905 2.033704 0.714370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395713 0.000000 3 C 2.426330 1.401488 0.000000 4 C 2.811018 2.433439 1.407682 0.000000 5 C 2.422481 2.795364 2.427063 1.406529 0.000000 6 C 1.399561 2.418805 2.799600 2.431544 1.395178 7 H 1.088372 2.157461 3.412375 3.899382 3.408448 8 H 2.155506 1.089560 2.161777 3.420265 3.884893 9 H 3.406200 3.883775 3.415636 2.165690 1.088434 10 H 2.160314 3.405773 3.888845 3.417168 2.155742 11 O 4.686066 3.553255 2.388895 2.853577 4.182112 12 O 6.359124 5.421302 4.032910 3.763374 5.032278 13 C 3.802931 2.519391 1.502342 2.515446 3.802541 14 C 4.295008 3.802567 2.522181 1.484850 2.497235 15 H 4.763313 4.259955 3.017272 2.135012 3.031267 16 H 4.817252 4.575518 3.420567 2.157519 2.638470 17 H 4.059004 2.676416 2.191170 3.439274 4.597267 18 H 4.418973 3.186467 2.180967 2.963835 4.268738 19 S 5.359830 4.504443 3.141156 2.802464 4.042335 6 7 8 9 10 6 C 0.000000 7 H 2.161237 0.000000 8 H 3.405642 2.482314 0.000000 9 H 2.152625 4.303542 4.973296 0.000000 10 H 1.089245 2.488957 4.304627 2.476344 0.000000 11 O 4.935419 5.618319 3.868013 4.864738 5.987364 12 O 6.194452 7.406503 5.936148 5.296170 7.155893 13 C 4.301401 4.675326 2.726053 4.678274 5.390579 14 C 3.782806 5.383224 4.681061 2.702308 4.651527 15 H 4.265387 5.825947 5.089965 3.158196 5.095739 16 H 4.023144 5.885142 5.533689 2.405542 4.707897 17 H 4.842091 4.746125 2.440593 5.553497 5.910635 18 H 4.853183 5.284309 3.357861 5.063726 5.924878 19 S 5.168534 6.408091 5.105670 4.369577 6.123828 11 12 13 14 15 11 O 0.000000 12 O 2.569375 0.000000 13 C 1.432750 3.295619 0.000000 14 C 2.734432 2.599886 2.924157 0.000000 15 H 3.344632 2.557939 3.284101 1.113315 0.000000 16 H 3.583936 3.185565 3.962698 1.106636 1.759582 17 H 1.997164 4.160831 1.108438 3.997129 4.391426 18 H 2.086347 3.020153 1.107416 3.087945 3.061951 19 S 1.678046 1.465687 2.681619 1.839001 2.432259 16 17 18 19 16 H 0.000000 17 H 4.999095 0.000000 18 H 4.190172 1.804463 0.000000 19 S 2.406634 3.562102 2.916352 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 3.169995 0.471214 0.047961 2 6 0 2.051286 1.290345 -0.111809 3 6 0 0.770370 0.728847 -0.202035 4 6 0 0.605929 -0.667276 -0.128760 5 6 0 1.738127 -1.482799 0.048368 6 6 0 3.010423 -0.916602 0.133259 7 1 0 4.163419 0.911256 0.111403 8 1 0 2.175171 2.371538 -0.164877 9 1 0 1.624279 -2.563400 0.111842 10 1 0 3.881709 -1.556954 0.264655 11 8 0 -1.424942 1.193213 0.617593 12 8 0 -3.106143 -0.299096 -0.626701 13 6 0 -0.437685 1.612393 -0.332346 14 6 0 -0.731029 -1.296453 -0.275248 15 1 0 -0.949409 -1.466653 -1.353585 16 1 0 -0.766026 -2.302812 0.183730 17 1 0 -0.244613 2.663984 -0.039917 18 1 0 -0.867896 1.594212 -1.352620 19 16 0 -2.114527 -0.327632 0.452244 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4216305 0.6884555 0.5674126 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 341.1665127755 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: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\exo pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000139 -0.000030 0.000009 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788918740816E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-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 0.000120570 -0.000025615 0.000020941 2 6 -0.000111436 -0.000039814 -0.000014021 3 6 0.000178247 0.000052369 -0.000140675 4 6 -0.000329048 0.000159066 0.000097553 5 6 -0.000036702 -0.000118473 0.000083197 6 6 -0.000000839 0.000091122 -0.000023401 7 1 -0.000033259 0.000017401 -0.000021761 8 1 0.000007153 0.000008723 -0.000015679 9 1 0.000028436 0.000027067 0.000019162 10 1 0.000016090 -0.000035140 0.000019711 11 8 0.000287200 0.000157160 -0.000230037 12 8 0.000229389 0.000114559 0.000036749 13 6 -0.000307462 0.000148222 0.000117226 14 6 -0.000387074 -0.000118184 -0.000072873 15 1 0.000087461 -0.000179010 -0.000100419 16 1 0.000002597 0.000106757 -0.000119493 17 1 0.000100090 -0.000114486 -0.000005653 18 1 0.000067834 -0.000040604 0.000028647 19 16 0.000080752 -0.000211120 0.000320826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000387074 RMS 0.000135768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000467086 RMS 0.000083721 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 21 22 23 24 25 DE= -1.25D-05 DEPred=-9.62D-06 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 2.29D-02 DXNew= 3.4376D+00 6.8750D-02 Trust test= 1.30D+00 RLast= 2.29D-02 DXMaxT set to 2.04D+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 --- 0.00513 0.01212 0.01859 0.01935 0.02016 Eigenvalues --- 0.02069 0.02123 0.02154 0.02199 0.02296 Eigenvalues --- 0.02754 0.04186 0.05385 0.07161 0.07489 Eigenvalues --- 0.07849 0.10249 0.10995 0.11944 0.12705 Eigenvalues --- 0.13365 0.15199 0.15966 0.16001 0.16019 Eigenvalues --- 0.16442 0.21462 0.22006 0.22610 0.23757 Eigenvalues --- 0.24618 0.30368 0.33657 0.33682 0.33706 Eigenvalues --- 0.33851 0.35609 0.37234 0.37375 0.37974 Eigenvalues --- 0.39472 0.40510 0.41276 0.41844 0.45412 Eigenvalues --- 0.47599 0.48464 0.51273 0.54444 0.62888 Eigenvalues --- 0.81449 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 RFO step: Lambda=-1.82613077D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.47413 -0.51130 0.03717 Iteration 1 RMS(Cart)= 0.00310725 RMS(Int)= 0.00000431 Iteration 2 RMS(Cart)= 0.00000556 RMS(Int)= 0.00000179 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63751 -0.00006 0.00010 -0.00013 -0.00002 2.63749 R2 2.64479 0.00002 0.00001 0.00007 0.00008 2.64487 R3 2.05673 0.00000 -0.00004 0.00001 -0.00003 2.05669 R4 2.64843 0.00004 0.00012 0.00012 0.00024 2.64867 R5 2.05897 0.00000 0.00000 -0.00003 -0.00003 2.05894 R6 2.66013 0.00009 0.00002 0.00015 0.00016 2.66029 R7 2.83902 0.00003 -0.00044 0.00015 -0.00028 2.83873 R8 2.65796 -0.00002 -0.00014 -0.00008 -0.00023 2.65773 R9 2.80596 -0.00004 -0.00038 -0.00017 -0.00056 2.80540 R10 2.63650 -0.00006 0.00012 -0.00015 -0.00003 2.63648 R11 2.05684 0.00001 0.00001 -0.00001 0.00000 2.05684 R12 2.05838 -0.00001 -0.00009 -0.00003 -0.00012 2.05825 R13 2.70751 0.00001 0.00038 0.00002 0.00040 2.70791 R14 3.17105 -0.00016 -0.00125 0.00018 -0.00107 3.16998 R15 2.76975 0.00015 -0.00112 -0.00045 -0.00157 2.76818 R16 2.09464 0.00014 0.00023 0.00034 0.00057 2.09521 R17 2.09271 -0.00001 0.00014 -0.00009 0.00006 2.09277 R18 2.10386 0.00006 0.00037 -0.00003 0.00033 2.10419 R19 2.09124 0.00003 0.00070 -0.00012 0.00058 2.09182 R20 3.47521 0.00047 0.00087 0.00041 0.00127 3.47648 A1 2.09157 0.00003 0.00006 0.00005 0.00011 2.09168 A2 2.09554 0.00002 -0.00002 0.00005 0.00004 2.09558 A3 2.09605 -0.00005 -0.00004 -0.00010 -0.00014 2.09591 A4 2.09996 0.00001 -0.00003 0.00007 0.00004 2.10000 A5 2.09073 0.00001 -0.00026 -0.00004 -0.00031 2.09043 A6 2.09249 -0.00002 0.00029 -0.00003 0.00027 2.09276 A7 2.09529 -0.00007 -0.00012 -0.00024 -0.00036 2.09493 A8 2.10006 -0.00004 -0.00036 -0.00056 -0.00092 2.09914 A9 2.08732 0.00010 0.00047 0.00078 0.00125 2.08857 A10 2.08011 0.00004 0.00017 0.00016 0.00033 2.08043 A11 2.11800 -0.00021 -0.00103 -0.00051 -0.00155 2.11644 A12 2.08463 0.00017 0.00084 0.00035 0.00119 2.08583 A13 2.10183 -0.00002 -0.00005 -0.00002 -0.00007 2.10176 A14 2.09300 -0.00003 -0.00005 -0.00009 -0.00015 2.09285 A15 2.08833 0.00005 0.00010 0.00011 0.00021 2.08855 A16 2.09750 0.00001 -0.00005 -0.00003 -0.00008 2.09742 A17 2.09336 -0.00004 -0.00004 -0.00004 -0.00008 2.09328 A18 2.09233 0.00003 0.00009 0.00007 0.00016 2.09249 A19 2.07487 -0.00003 -0.00034 0.00103 0.00068 2.07555 A20 1.90129 0.00008 -0.00069 0.00140 0.00071 1.90200 A21 1.97687 0.00001 -0.00035 -0.00027 -0.00062 1.97625 A22 1.96345 0.00004 0.00019 0.00010 0.00029 1.96374 A23 1.79535 -0.00004 -0.00024 -0.00029 -0.00052 1.79483 A24 1.91596 -0.00004 0.00060 -0.00065 -0.00005 1.91591 A25 1.90319 -0.00006 0.00048 -0.00034 0.00014 1.90333 A26 1.91447 -0.00008 0.00022 -0.00008 0.00014 1.91461 A27 1.95292 0.00002 0.00042 0.00036 0.00077 1.95369 A28 1.99887 0.00007 -0.00043 -0.00015 -0.00059 1.99829 A29 1.83019 0.00003 -0.00008 -0.00012 -0.00020 1.82999 A30 1.89245 -0.00001 -0.00021 -0.00015 -0.00035 1.89209 A31 1.86630 -0.00003 0.00010 0.00013 0.00023 1.86653 A32 1.91019 -0.00012 0.00101 -0.00133 -0.00032 1.90987 A33 1.77960 -0.00004 -0.00023 0.00038 0.00015 1.77975 A34 1.80085 0.00025 -0.00081 0.00130 0.00049 1.80133 D1 -0.01232 0.00000 -0.00010 -0.00007 -0.00017 -0.01249 D2 3.12749 -0.00001 0.00000 -0.00026 -0.00026 3.12723 D3 3.13500 0.00000 0.00008 -0.00021 -0.00012 3.13488 D4 -0.00838 -0.00001 0.00019 -0.00040 -0.00021 -0.00859 D5 0.00888 0.00002 0.00061 0.00070 0.00131 0.01019 D6 -3.13444 0.00001 0.00058 0.00070 0.00128 -3.13317 D7 -3.13844 0.00002 0.00043 0.00084 0.00127 -3.13717 D8 0.00142 0.00001 0.00040 0.00084 0.00123 0.00265 D9 0.00244 -0.00003 -0.00085 -0.00116 -0.00202 0.00042 D10 3.10929 -0.00003 -0.00114 -0.00168 -0.00282 3.10648 D11 -3.13737 -0.00002 -0.00096 -0.00097 -0.00193 -3.13930 D12 -0.03051 -0.00002 -0.00125 -0.00149 -0.00273 -0.03324 D13 0.01076 0.00003 0.00129 0.00175 0.00303 0.01379 D14 -3.09844 0.00006 0.00183 0.00225 0.00407 -3.09437 D15 -3.09635 0.00004 0.00159 0.00228 0.00387 -3.09248 D16 0.07764 0.00006 0.00213 0.00278 0.00491 0.08255 D17 -2.29423 0.00002 0.00016 -0.00275 -0.00259 -2.29682 D18 -0.30781 0.00003 -0.00076 -0.00238 -0.00315 -0.31096 D19 1.86042 -0.00001 -0.00024 -0.00297 -0.00321 1.85721 D20 0.81278 0.00002 -0.00014 -0.00328 -0.00342 0.80936 D21 2.79920 0.00002 -0.00106 -0.00291 -0.00398 2.79523 D22 -1.31575 -0.00001 -0.00054 -0.00350 -0.00404 -1.31980 D23 -0.01422 -0.00002 -0.00078 -0.00112 -0.00190 -0.01612 D24 3.13603 -0.00001 -0.00080 -0.00099 -0.00179 3.13424 D25 3.09561 -0.00005 -0.00135 -0.00162 -0.00297 3.09264 D26 -0.03733 -0.00004 -0.00137 -0.00149 -0.00286 -0.04019 D27 1.50708 -0.00008 -0.00312 -0.00280 -0.00591 1.50117 D28 -2.75258 -0.00009 -0.00284 -0.00278 -0.00561 -2.75819 D29 -0.62511 -0.00006 -0.00271 -0.00244 -0.00514 -0.63025 D30 -1.60204 -0.00006 -0.00256 -0.00229 -0.00485 -1.60689 D31 0.42149 -0.00006 -0.00228 -0.00227 -0.00456 0.41693 D32 2.54895 -0.00003 -0.00215 -0.00193 -0.00408 2.54487 D33 0.00446 -0.00001 -0.00016 -0.00010 -0.00027 0.00419 D34 -3.13540 0.00000 -0.00014 -0.00010 -0.00023 -3.13563 D35 3.13742 -0.00001 -0.00014 -0.00023 -0.00038 3.13704 D36 -0.00244 -0.00001 -0.00012 -0.00023 -0.00034 -0.00278 D37 -1.13348 0.00000 -0.00130 0.00429 0.00299 -1.13049 D38 3.04753 -0.00003 -0.00044 0.00410 0.00366 3.05119 D39 1.02357 0.00007 -0.00112 0.00491 0.00378 1.02736 D40 -1.34062 -0.00026 0.00141 -0.00488 -0.00347 -1.34409 D41 0.55802 -0.00004 0.00075 -0.00372 -0.00297 0.55505 D42 0.30164 0.00009 0.00128 0.00273 0.00401 0.30565 D43 2.28302 0.00003 0.00202 0.00186 0.00388 2.28690 D44 -1.84249 0.00015 0.00145 0.00305 0.00451 -1.83799 D45 0.13888 0.00010 0.00219 0.00218 0.00438 0.14326 D46 2.47572 0.00014 0.00160 0.00319 0.00479 2.48051 D47 -1.82609 0.00008 0.00234 0.00232 0.00466 -1.82143 Item Value Threshold Converged? Maximum Force 0.000467 0.000450 NO RMS Force 0.000084 0.000300 YES Maximum Displacement 0.013077 0.001800 NO RMS Displacement 0.003108 0.001200 NO Predicted change in Energy=-4.177890D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.536084 -1.820484 0.074604 2 6 0 -3.143701 -1.783914 -0.014322 3 6 0 -2.469196 -0.555906 -0.053814 4 6 0 -3.195662 0.648875 -0.003275 5 6 0 -4.597182 0.601024 0.103678 6 6 0 -5.261484 -0.625305 0.139721 7 1 0 -5.056033 -2.776302 0.098680 8 1 0 -2.579300 -2.715141 -0.051399 9 1 0 -5.169819 1.525456 0.150575 10 1 0 -6.347580 -0.652212 0.217081 11 8 0 -0.492614 0.407732 0.881303 12 8 0 -0.009395 2.629863 -0.311603 13 6 0 -0.968333 -0.517578 -0.104027 14 6 0 -2.514388 1.964104 -0.102953 15 1 0 -2.387004 2.240606 -1.174020 16 1 0 -3.124673 2.779846 0.329997 17 1 0 -0.495899 -1.471641 0.205608 18 1 0 -0.584621 -0.231569 -1.102728 19 16 0 -0.868006 2.034180 0.714922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395700 0.000000 3 C 2.426453 1.401614 0.000000 4 C 2.810788 2.433369 1.407766 0.000000 5 C 2.422452 2.795436 2.427265 1.406409 0.000000 6 C 1.399606 2.418906 2.799847 2.431379 1.395163 7 H 1.088355 2.157457 3.412498 3.899130 3.408357 8 H 2.155294 1.089545 2.162043 3.420355 3.884952 9 H 3.406274 3.883848 3.415730 2.165493 1.088434 10 H 2.160249 3.405751 3.889026 3.417012 2.155772 11 O 4.686722 3.554394 2.389544 2.854313 4.182051 12 O 6.359690 5.421594 4.033138 3.764529 5.033532 13 C 3.802410 2.518706 1.502192 2.516299 3.803020 14 C 4.294402 3.801517 2.520894 1.484553 2.497742 15 H 4.761308 4.256084 3.013652 2.134989 3.034078 16 H 4.818749 4.576770 3.421141 2.158043 2.639465 17 H 4.057333 2.675208 2.190839 3.439324 4.596396 18 H 4.418690 3.184854 2.181064 2.966735 4.271917 19 S 5.359407 4.504267 3.140590 2.802296 4.041573 6 7 8 9 10 6 C 0.000000 7 H 2.161176 0.000000 8 H 3.405591 2.482030 0.000000 9 H 2.152742 4.303576 4.973354 0.000000 10 H 1.089180 2.488749 4.304381 2.476647 0.000000 11 O 4.935507 5.619197 3.869952 4.864106 5.987095 12 O 6.195503 7.406991 5.936429 5.297481 7.157102 13 C 4.301414 4.674636 2.725302 4.678814 5.390505 14 C 3.782918 5.382571 4.679980 2.703332 4.651977 15 H 4.266380 5.823474 5.084948 3.163866 5.098011 16 H 4.024578 5.886803 5.535141 2.405891 4.709448 17 H 4.840602 4.744302 2.439858 5.552581 5.908788 18 H 4.855076 5.283236 3.354426 5.067737 5.927102 19 S 5.167821 6.407813 5.106058 4.368396 6.122931 11 12 13 14 15 11 O 0.000000 12 O 2.567955 0.000000 13 C 1.432963 3.296822 0.000000 14 C 2.734708 2.600339 2.923874 0.000000 15 H 3.342529 2.558967 3.281021 1.113492 0.000000 16 H 3.585889 3.184196 3.963734 1.106945 1.759830 17 H 1.997152 4.162515 1.108740 3.996731 4.388671 18 H 2.086517 3.023997 1.107448 3.089423 3.060281 19 S 1.677479 1.464857 2.681830 1.839675 2.432708 16 17 18 19 16 H 0.000000 17 H 5.000107 0.000000 18 H 4.192039 1.804826 0.000000 19 S 2.407640 3.562113 2.918523 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 3.169896 0.471266 0.047181 2 6 0 2.051177 1.290148 -0.113681 3 6 0 0.770074 0.728537 -0.202505 4 6 0 0.606281 -0.667739 -0.129083 5 6 0 1.738245 -1.482868 0.050385 6 6 0 3.010422 -0.916434 0.135221 7 1 0 4.163368 0.911333 0.109405 8 1 0 2.175406 2.371194 -0.168595 9 1 0 1.624204 -2.563343 0.115612 10 1 0 3.881680 -1.556290 0.268662 11 8 0 -1.425696 1.192337 0.618105 12 8 0 -3.107189 -0.298538 -0.624579 13 6 0 -0.437330 1.613083 -0.330309 14 6 0 -0.730538 -1.295607 -0.279402 15 1 0 -0.948616 -1.460322 -1.358835 16 1 0 -0.766997 -2.304518 0.174576 17 1 0 -0.243113 2.663692 -0.033992 18 1 0 -0.867313 1.598868 -1.350776 19 16 0 -2.114057 -0.328333 0.451806 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4220698 0.6884141 0.5673983 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 341.1650581448 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: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\exo pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000236 -0.000004 -0.000012 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788980734675E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-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 0.000090161 0.000010199 0.000005084 2 6 -0.000134865 0.000014876 0.000026116 3 6 -0.000026097 -0.000155450 -0.000072714 4 6 -0.000059656 0.000040731 0.000044762 5 6 -0.000072866 -0.000074221 0.000058870 6 6 0.000046310 0.000054046 -0.000009725 7 1 -0.000031570 0.000004911 -0.000013065 8 1 0.000034064 0.000019356 0.000000753 9 1 0.000014198 0.000021132 0.000005314 10 1 -0.000013994 -0.000024737 0.000010953 11 8 0.000178042 -0.000159862 -0.000289206 12 8 0.000591481 0.000445114 -0.000468069 13 6 -0.000152295 0.000171313 0.000142296 14 6 -0.000295043 0.000205528 -0.000008908 15 1 0.000060357 -0.000203194 0.000006035 16 1 0.000120136 -0.000052012 -0.000172455 17 1 0.000074706 -0.000006666 -0.000062277 18 1 0.000058839 -0.000017811 0.000078710 19 16 -0.000481907 -0.000293250 0.000717526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000717526 RMS 0.000193898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000855704 RMS 0.000104706 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 21 22 23 24 25 26 DE= -6.20D-06 DEPred=-4.18D-06 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 2.31D-02 DXNew= 3.4376D+00 6.9277D-02 Trust test= 1.48D+00 RLast= 2.31D-02 DXMaxT set to 2.04D+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 0 1 0 Eigenvalues --- 0.00532 0.00683 0.01859 0.01944 0.02015 Eigenvalues --- 0.02076 0.02123 0.02153 0.02197 0.02297 Eigenvalues --- 0.02474 0.04101 0.05358 0.07053 0.07534 Eigenvalues --- 0.07829 0.10141 0.11016 0.11959 0.12560 Eigenvalues --- 0.13365 0.15014 0.15996 0.16013 0.16041 Eigenvalues --- 0.16403 0.21997 0.22221 0.22931 0.23423 Eigenvalues --- 0.24829 0.31070 0.33657 0.33684 0.33713 Eigenvalues --- 0.33865 0.35808 0.37333 0.37369 0.38419 Eigenvalues --- 0.39739 0.40653 0.41273 0.41831 0.45575 Eigenvalues --- 0.48154 0.48471 0.51154 0.53680 0.62884 Eigenvalues --- 1.01905 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 RFO step: Lambda=-1.84492650D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.68698 -0.45818 -0.35827 0.12946 Iteration 1 RMS(Cart)= 0.00418523 RMS(Int)= 0.00000981 Iteration 2 RMS(Cart)= 0.00001239 RMS(Int)= 0.00000308 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63749 -0.00006 -0.00011 0.00004 -0.00007 2.63742 R2 2.64487 -0.00001 0.00017 -0.00004 0.00013 2.64500 R3 2.05669 0.00001 -0.00002 0.00002 -0.00001 2.05669 R4 2.64867 -0.00002 0.00029 -0.00013 0.00016 2.64882 R5 2.05894 0.00000 -0.00001 -0.00001 -0.00001 2.05893 R6 2.66029 0.00004 0.00001 0.00012 0.00013 2.66042 R7 2.83873 0.00008 -0.00047 0.00000 -0.00047 2.83826 R8 2.65773 0.00003 -0.00013 -0.00008 -0.00021 2.65752 R9 2.80540 0.00005 -0.00044 -0.00001 -0.00046 2.80494 R10 2.63648 -0.00005 -0.00008 0.00004 -0.00004 2.63644 R11 2.05684 0.00001 0.00003 -0.00001 0.00002 2.05686 R12 2.05825 0.00002 -0.00011 0.00003 -0.00008 2.05817 R13 2.70791 -0.00012 0.00031 -0.00003 0.00028 2.70819 R14 3.16998 0.00009 -0.00138 0.00057 -0.00081 3.16916 R15 2.76818 0.00086 -0.00065 -0.00013 -0.00078 2.76740 R16 2.09521 0.00002 0.00063 -0.00013 0.00050 2.09571 R17 2.09277 -0.00006 0.00017 -0.00017 0.00000 2.09277 R18 2.10419 -0.00005 0.00043 -0.00019 0.00024 2.10444 R19 2.09182 -0.00017 0.00064 -0.00039 0.00025 2.09208 R20 3.47648 0.00023 0.00131 0.00042 0.00173 3.47821 A1 2.09168 0.00001 0.00012 0.00002 0.00015 2.09183 A2 2.09558 0.00002 0.00020 -0.00002 0.00018 2.09576 A3 2.09591 -0.00004 -0.00032 -0.00001 -0.00033 2.09558 A4 2.10000 0.00001 0.00000 -0.00008 -0.00008 2.09992 A5 2.09043 0.00003 -0.00014 0.00010 -0.00003 2.09039 A6 2.09276 -0.00005 0.00014 -0.00003 0.00011 2.09288 A7 2.09493 -0.00002 -0.00032 0.00006 -0.00026 2.09467 A8 2.09914 0.00008 -0.00065 0.00058 -0.00007 2.09907 A9 2.08857 -0.00006 0.00095 -0.00065 0.00029 2.08887 A10 2.08043 -0.00001 0.00035 0.00001 0.00036 2.08080 A11 2.11644 -0.00003 -0.00164 -0.00039 -0.00204 2.11440 A12 2.08583 0.00003 0.00127 0.00037 0.00165 2.08748 A13 2.10176 -0.00001 -0.00012 -0.00008 -0.00021 2.10155 A14 2.09285 -0.00002 -0.00027 0.00008 -0.00019 2.09266 A15 2.08855 0.00003 0.00040 0.00000 0.00040 2.08895 A16 2.09742 0.00001 -0.00007 0.00006 -0.00001 2.09741 A17 2.09328 -0.00003 -0.00027 0.00001 -0.00026 2.09301 A18 2.09249 0.00002 0.00033 -0.00006 0.00027 2.09276 A19 2.07555 0.00006 0.00020 -0.00020 -0.00001 2.07555 A20 1.90200 0.00008 0.00051 -0.00061 -0.00010 1.90190 A21 1.97625 0.00003 -0.00034 0.00028 -0.00006 1.97619 A22 1.96374 0.00006 0.00040 0.00041 0.00081 1.96455 A23 1.79483 -0.00004 -0.00037 -0.00006 -0.00042 1.79440 A24 1.91591 -0.00006 0.00007 0.00006 0.00013 1.91604 A25 1.90333 -0.00007 -0.00032 -0.00014 -0.00046 1.90287 A26 1.91461 -0.00006 -0.00010 0.00011 0.00002 1.91463 A27 1.95369 0.00001 0.00043 0.00048 0.00091 1.95461 A28 1.99829 0.00005 -0.00026 -0.00076 -0.00103 1.99725 A29 1.82999 0.00003 0.00029 -0.00010 0.00019 1.83017 A30 1.89209 0.00000 -0.00032 0.00002 -0.00030 1.89179 A31 1.86653 -0.00003 -0.00001 0.00030 0.00030 1.86683 A32 1.90987 -0.00004 0.00016 -0.00016 0.00000 1.90987 A33 1.77975 -0.00011 -0.00012 -0.00052 -0.00064 1.77910 A34 1.80133 0.00018 0.00032 0.00034 0.00066 1.80199 D1 -0.01249 0.00000 -0.00025 -0.00022 -0.00048 -0.01296 D2 3.12723 0.00000 -0.00024 -0.00025 -0.00049 3.12674 D3 3.13488 0.00000 -0.00017 -0.00023 -0.00041 3.13447 D4 -0.00859 -0.00001 -0.00017 -0.00026 -0.00043 -0.00902 D5 0.01019 0.00001 0.00125 0.00029 0.00154 0.01174 D6 -3.13317 0.00001 0.00130 0.00028 0.00158 -3.13158 D7 -3.13717 0.00001 0.00117 0.00030 0.00148 -3.13569 D8 0.00265 0.00001 0.00123 0.00029 0.00152 0.00417 D9 0.00042 0.00000 -0.00176 -0.00013 -0.00189 -0.00147 D10 3.10648 0.00000 -0.00227 -0.00069 -0.00296 3.10351 D11 -3.13930 0.00000 -0.00177 -0.00010 -0.00187 -3.14117 D12 -0.03324 0.00000 -0.00228 -0.00066 -0.00294 -0.03619 D13 0.01379 0.00001 0.00276 0.00041 0.00317 0.01696 D14 -3.09437 0.00002 0.00347 0.00055 0.00402 -3.09035 D15 -3.09248 0.00000 0.00329 0.00094 0.00424 -3.08824 D16 0.08255 0.00001 0.00401 0.00108 0.00509 0.08764 D17 -2.29682 0.00002 -0.00176 0.00216 0.00040 -2.29642 D18 -0.31096 0.00003 -0.00208 0.00187 -0.00021 -0.31117 D19 1.85721 0.00001 -0.00247 0.00224 -0.00023 1.85698 D20 0.80936 0.00003 -0.00229 0.00161 -0.00068 0.80868 D21 2.79523 0.00004 -0.00261 0.00132 -0.00129 2.79394 D22 -1.31980 0.00002 -0.00300 0.00169 -0.00131 -1.32111 D23 -0.01612 0.00000 -0.00177 -0.00034 -0.00211 -0.01823 D24 3.13424 0.00000 -0.00178 -0.00022 -0.00201 3.13223 D25 3.09264 -0.00001 -0.00253 -0.00049 -0.00302 3.08961 D26 -0.04019 -0.00001 -0.00254 -0.00037 -0.00292 -0.04311 D27 1.50117 -0.00006 -0.00491 -0.00426 -0.00917 1.49200 D28 -2.75819 -0.00006 -0.00437 -0.00403 -0.00839 -2.76658 D29 -0.63025 -0.00005 -0.00423 -0.00383 -0.00806 -0.63831 D30 -1.60689 -0.00005 -0.00418 -0.00412 -0.00829 -1.61518 D31 0.41693 -0.00005 -0.00363 -0.00388 -0.00751 0.40942 D32 2.54487 -0.00004 -0.00350 -0.00368 -0.00718 2.53770 D33 0.00419 0.00000 -0.00023 -0.00001 -0.00024 0.00396 D34 -3.13563 0.00000 -0.00028 0.00001 -0.00028 -3.13591 D35 3.13704 0.00000 -0.00022 -0.00013 -0.00034 3.13670 D36 -0.00278 0.00000 -0.00027 -0.00011 -0.00038 -0.00316 D37 -1.13049 -0.00003 0.00135 -0.00128 0.00008 -1.13041 D38 3.05119 -0.00007 0.00170 -0.00129 0.00042 3.05160 D39 1.02736 0.00005 0.00223 -0.00112 0.00111 1.02846 D40 -1.34409 -0.00021 -0.00196 -0.00142 -0.00337 -1.34746 D41 0.55505 -0.00007 -0.00160 -0.00132 -0.00292 0.55212 D42 0.30565 0.00009 0.00295 0.00353 0.00648 0.31214 D43 2.28690 0.00007 0.00319 0.00329 0.00648 2.29338 D44 -1.83799 0.00014 0.00350 0.00390 0.00740 -1.83058 D45 0.14326 0.00012 0.00374 0.00365 0.00740 0.15066 D46 2.48051 0.00012 0.00332 0.00386 0.00719 2.48770 D47 -1.82143 0.00009 0.00357 0.00362 0.00718 -1.81424 Item Value Threshold Converged? Maximum Force 0.000856 0.000450 NO RMS Force 0.000105 0.000300 YES Maximum Displacement 0.020952 0.001800 NO RMS Displacement 0.004187 0.001200 NO Predicted change in Energy=-4.077714D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.536084 -1.820467 0.073945 2 6 0 -3.143880 -1.783570 -0.017064 3 6 0 -2.469632 -0.555284 -0.055251 4 6 0 -3.196743 0.649138 -0.003563 5 6 0 -4.597859 0.601007 0.107052 6 6 0 -5.261688 -0.625557 0.143053 7 1 0 -5.056087 -2.776287 0.096631 8 1 0 -2.579468 -2.714673 -0.056770 9 1 0 -5.170285 1.525438 0.156717 10 1 0 -6.347496 -0.653203 0.223522 11 8 0 -0.494547 0.408027 0.882921 12 8 0 -0.007770 2.631868 -0.303857 13 6 0 -0.968975 -0.516628 -0.103863 14 6 0 -2.514095 1.963081 -0.107137 15 1 0 -2.381297 2.233654 -1.179194 16 1 0 -3.124848 2.782283 0.318910 17 1 0 -0.496609 -1.470927 0.206096 18 1 0 -0.583427 -0.230354 -1.101779 19 16 0 -0.870185 2.034090 0.717660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395663 0.000000 3 C 2.426439 1.401697 0.000000 4 C 2.810479 2.433320 1.407833 0.000000 5 C 2.422488 2.795651 2.427488 1.406299 0.000000 6 C 1.399674 2.419038 2.799971 2.431120 1.395143 7 H 1.088352 2.157533 3.412576 3.898812 3.408254 8 H 2.155235 1.089537 2.162182 3.420393 3.885161 9 H 3.406486 3.884077 3.415825 2.165285 1.088445 10 H 2.160114 3.405696 3.889104 3.416856 2.155884 11 O 4.685579 3.554158 2.389372 2.854095 4.180476 12 O 6.361733 5.423424 4.034911 3.767087 5.036086 13 C 3.802088 2.518509 1.501942 2.516351 3.802945 14 C 4.293771 3.800281 2.519292 1.484312 2.498639 15 H 4.759135 4.250902 3.008192 2.134889 3.038604 16 H 4.820467 4.578237 3.421791 2.158579 2.640570 17 H 4.056723 2.674994 2.190782 3.439384 4.595973 18 H 4.419761 3.185123 2.181415 2.967998 4.274120 19 S 5.358246 4.503780 3.140140 2.801987 4.040065 6 7 8 9 10 6 C 0.000000 7 H 2.161033 0.000000 8 H 3.405677 2.482130 0.000000 9 H 2.152980 4.303660 4.973576 0.000000 10 H 1.089136 2.488237 4.304213 2.477249 0.000000 11 O 4.933694 5.618341 3.870552 4.861945 5.984816 12 O 6.197919 7.409051 5.938029 5.299800 7.159745 13 C 4.301188 4.674477 2.725309 4.678562 5.390205 14 C 3.783241 5.381901 4.678483 2.704903 4.652874 15 H 4.268499 5.820802 5.077898 3.172489 5.102185 16 H 4.026212 5.888700 5.536705 2.406196 4.711382 17 H 4.839897 4.743922 2.440145 5.551927 5.907779 18 H 4.857152 5.284189 3.353814 5.070098 5.929563 19 S 5.166159 6.406807 5.106089 4.366263 6.121001 11 12 13 14 15 11 O 0.000000 12 O 2.567267 0.000000 13 C 1.433112 3.298021 0.000000 14 C 2.734407 2.601469 2.921706 0.000000 15 H 3.338421 2.560941 3.273384 1.113621 0.000000 16 H 3.587991 3.182238 3.963500 1.107080 1.760164 17 H 1.997139 4.163164 1.109004 3.995094 4.381209 18 H 2.086735 3.026611 1.107446 3.086738 3.051175 19 S 1.677050 1.464444 2.681571 1.840590 2.433381 16 17 18 19 16 H 0.000000 17 H 5.001016 0.000000 18 H 4.189649 1.804742 0.000000 19 S 2.408796 3.561797 2.918955 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 3.169716 0.471146 0.047485 2 6 0 2.051261 1.289956 -0.115259 3 6 0 0.770079 0.728298 -0.203950 4 6 0 0.606681 -0.668103 -0.130730 5 6 0 1.738088 -1.483047 0.052197 6 6 0 3.010091 -0.916438 0.138149 7 1 0 4.163342 0.910922 0.109242 8 1 0 2.175747 2.370884 -0.171729 9 1 0 1.623529 -2.563376 0.119111 10 1 0 3.881244 -1.555740 0.274537 11 8 0 -1.424797 1.191119 0.619102 12 8 0 -3.110063 -0.297360 -0.619917 13 6 0 -0.437224 1.612818 -0.329940 14 6 0 -0.730280 -1.293825 -0.286261 15 1 0 -0.948443 -1.449517 -1.367148 16 1 0 -0.768551 -2.306323 0.159842 17 1 0 -0.242797 2.663270 -0.032215 18 1 0 -0.868338 1.600558 -1.349954 19 16 0 -2.112958 -0.329099 0.452168 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4232391 0.6883332 0.5674453 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 341.1691732857 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: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\exo pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000298 -0.000066 0.000033 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789043040924E-01 A.U. after 13 cycles NFock= 12 Conv=0.75D-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 0.000031430 0.000044376 -0.000001352 2 6 -0.000110633 0.000055375 0.000050412 3 6 -0.000250305 -0.000348618 -0.000052833 4 6 0.000157870 -0.000020882 0.000014490 5 6 -0.000074507 -0.000009372 0.000028810 6 6 0.000082730 0.000011119 0.000005077 7 1 -0.000012358 -0.000010677 -0.000000026 8 1 0.000041907 0.000024315 0.000017778 9 1 -0.000003954 -0.000000256 -0.000009841 10 1 -0.000035480 0.000000929 -0.000003185 11 8 0.000174105 -0.000338630 -0.000334144 12 8 0.000705481 0.000585726 -0.000712525 13 6 0.000074372 0.000059840 0.000159252 14 6 -0.000142036 0.000470078 0.000049069 15 1 0.000029651 -0.000195771 0.000108835 16 1 0.000203378 -0.000155589 -0.000210406 17 1 0.000016905 0.000068046 -0.000097963 18 1 0.000024570 0.000011446 0.000101870 19 16 -0.000913122 -0.000251456 0.000886683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000913122 RMS 0.000265039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001151569 RMS 0.000138164 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 21 22 23 24 25 26 27 DE= -6.23D-06 DEPred=-4.08D-06 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 2.94D-02 DXNew= 3.4376D+00 8.8319D-02 Trust test= 1.53D+00 RLast= 2.94D-02 DXMaxT set to 2.04D+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 --- 0.00359 0.00563 0.01859 0.01956 0.02016 Eigenvalues --- 0.02096 0.02123 0.02153 0.02196 0.02299 Eigenvalues --- 0.02492 0.04064 0.05322 0.06939 0.07528 Eigenvalues --- 0.07847 0.09962 0.10923 0.11941 0.12564 Eigenvalues --- 0.13320 0.14978 0.15997 0.16011 0.16069 Eigenvalues --- 0.16388 0.21578 0.22002 0.22803 0.24277 Eigenvalues --- 0.25644 0.31573 0.33657 0.33687 0.33723 Eigenvalues --- 0.33863 0.35982 0.37291 0.37461 0.38512 Eigenvalues --- 0.39847 0.40703 0.41329 0.41832 0.45636 Eigenvalues --- 0.47447 0.48481 0.52191 0.53346 0.62798 Eigenvalues --- 1.02703 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-2.63724401D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.07172 -2.52897 -0.08346 0.67797 -0.13726 Iteration 1 RMS(Cart)= 0.00790251 RMS(Int)= 0.00003855 Iteration 2 RMS(Cart)= 0.00004801 RMS(Int)= 0.00000788 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63742 -0.00004 -0.00013 0.00003 -0.00010 2.63732 R2 2.64500 -0.00003 0.00013 -0.00002 0.00011 2.64511 R3 2.05669 0.00002 0.00003 0.00001 0.00004 2.05672 R4 2.64882 -0.00007 0.00003 -0.00007 -0.00004 2.64878 R5 2.05893 0.00000 -0.00003 0.00000 -0.00003 2.05890 R6 2.66042 0.00006 0.00026 0.00004 0.00030 2.66072 R7 2.83826 0.00017 -0.00030 0.00003 -0.00026 2.83800 R8 2.65752 0.00005 -0.00025 -0.00004 -0.00029 2.65723 R9 2.80494 0.00013 -0.00036 -0.00012 -0.00049 2.80445 R10 2.63644 -0.00004 -0.00010 0.00005 -0.00005 2.63639 R11 2.05686 0.00000 0.00001 0.00000 0.00001 2.05687 R12 2.05817 0.00004 -0.00002 0.00002 -0.00001 2.05816 R13 2.70819 -0.00014 0.00009 0.00013 0.00023 2.70842 R14 3.16916 0.00032 0.00027 -0.00002 0.00025 3.16941 R15 2.76740 0.00115 -0.00045 0.00001 -0.00044 2.76696 R16 2.09571 -0.00008 0.00040 0.00005 0.00045 2.09617 R17 2.09277 -0.00008 -0.00025 -0.00001 -0.00026 2.09252 R18 2.10444 -0.00015 -0.00009 -0.00007 -0.00016 2.10428 R19 2.09208 -0.00031 -0.00046 -0.00013 -0.00059 2.09148 R20 3.47821 -0.00006 0.00200 0.00051 0.00250 3.48071 A1 2.09183 0.00000 0.00017 0.00001 0.00019 2.09201 A2 2.09576 0.00000 0.00023 -0.00001 0.00021 2.09597 A3 2.09558 -0.00001 -0.00040 0.00000 -0.00040 2.09518 A4 2.09992 0.00001 -0.00014 -0.00002 -0.00016 2.09975 A5 2.09039 0.00005 0.00020 0.00004 0.00024 2.09064 A6 2.09288 -0.00005 -0.00006 -0.00002 -0.00008 2.09280 A7 2.09467 0.00002 -0.00022 0.00002 -0.00020 2.09447 A8 2.09907 0.00016 0.00056 0.00025 0.00082 2.09990 A9 2.08887 -0.00019 -0.00039 -0.00028 -0.00069 2.08818 A10 2.08080 -0.00006 0.00037 0.00001 0.00039 2.08119 A11 2.11440 0.00016 -0.00228 -0.00022 -0.00252 2.11188 A12 2.08748 -0.00011 0.00188 0.00021 0.00211 2.08959 A13 2.10155 0.00000 -0.00031 -0.00003 -0.00034 2.10120 A14 2.09266 0.00000 -0.00014 0.00000 -0.00014 2.09252 A15 2.08895 0.00000 0.00045 0.00003 0.00049 2.08943 A16 2.09741 0.00002 0.00006 0.00001 0.00007 2.09748 A17 2.09301 -0.00001 -0.00029 -0.00001 -0.00031 2.09271 A18 2.09276 -0.00001 0.00023 0.00001 0.00024 2.09300 A19 2.07555 0.00014 0.00016 0.00104 0.00118 2.07673 A20 1.90190 0.00003 -0.00005 0.00016 0.00011 1.90201 A21 1.97619 0.00005 0.00035 -0.00018 0.00018 1.97637 A22 1.96455 0.00003 0.00124 -0.00014 0.00110 1.96565 A23 1.79440 0.00000 -0.00045 0.00015 -0.00030 1.79410 A24 1.91604 -0.00006 -0.00024 0.00010 -0.00014 1.91589 A25 1.90287 -0.00005 -0.00102 -0.00006 -0.00108 1.90179 A26 1.91463 -0.00003 -0.00002 0.00018 0.00016 1.91479 A27 1.95461 0.00002 0.00132 0.00033 0.00167 1.95627 A28 1.99725 0.00000 -0.00168 -0.00064 -0.00237 1.99488 A29 1.83017 0.00002 0.00017 0.00007 0.00024 1.83041 A30 1.89179 0.00002 -0.00025 0.00000 -0.00024 1.89155 A31 1.86683 -0.00002 0.00059 0.00012 0.00072 1.86755 A32 1.90987 0.00000 -0.00092 0.00139 0.00048 1.91035 A33 1.77910 -0.00010 -0.00104 -0.00017 -0.00126 1.77785 A34 1.80199 0.00006 0.00175 -0.00062 0.00114 1.80313 D1 -0.01296 0.00000 -0.00072 0.00004 -0.00068 -0.01364 D2 3.12674 0.00000 -0.00085 -0.00008 -0.00093 3.12581 D3 3.13447 0.00000 -0.00077 0.00010 -0.00067 3.13380 D4 -0.00902 0.00000 -0.00091 -0.00002 -0.00092 -0.00994 D5 0.01174 -0.00001 0.00186 0.00000 0.00186 0.01360 D6 -3.13158 -0.00001 0.00191 0.00013 0.00204 -3.12955 D7 -3.13569 0.00000 0.00191 -0.00006 0.00185 -3.13384 D8 0.00417 0.00000 0.00196 0.00007 0.00203 0.00620 D9 -0.00147 0.00002 -0.00205 -0.00001 -0.00206 -0.00353 D10 3.10351 0.00002 -0.00373 -0.00029 -0.00402 3.09949 D11 -3.14117 0.00002 -0.00192 0.00011 -0.00180 3.14021 D12 -0.03619 0.00002 -0.00360 -0.00017 -0.00377 -0.03995 D13 0.01696 -0.00003 0.00366 -0.00007 0.00359 0.02055 D14 -3.09035 -0.00003 0.00455 -0.00027 0.00428 -3.08607 D15 -3.08824 -0.00004 0.00531 0.00020 0.00551 -3.08273 D16 0.08764 -0.00004 0.00620 0.00000 0.00620 0.09383 D17 -2.29642 0.00000 0.00187 0.00094 0.00281 -2.29361 D18 -0.31117 0.00004 0.00149 0.00112 0.00261 -0.30856 D19 1.85698 0.00004 0.00139 0.00079 0.00218 1.85916 D20 0.80868 0.00000 0.00020 0.00066 0.00087 0.80955 D21 2.79394 0.00004 -0.00018 0.00085 0.00067 2.79460 D22 -1.32111 0.00004 -0.00028 0.00051 0.00024 -1.32087 D23 -0.01823 0.00002 -0.00254 0.00012 -0.00243 -0.02066 D24 3.13223 0.00001 -0.00228 -0.00019 -0.00248 3.12975 D25 3.08961 0.00002 -0.00350 0.00031 -0.00320 3.08642 D26 -0.04311 0.00002 -0.00325 0.00000 -0.00325 -0.04636 D27 1.49200 -0.00004 -0.01330 -0.00338 -0.01668 1.47532 D28 -2.76658 -0.00003 -0.01231 -0.00298 -0.01529 -2.78187 D29 -0.63831 -0.00005 -0.01177 -0.00305 -0.01481 -0.65312 D30 -1.61518 -0.00005 -0.01237 -0.00358 -0.01595 -1.63113 D31 0.40942 -0.00003 -0.01138 -0.00318 -0.01456 0.39486 D32 2.53770 -0.00005 -0.01084 -0.00325 -0.01409 2.52361 D33 0.00396 0.00000 -0.00021 -0.00008 -0.00029 0.00366 D34 -3.13591 0.00000 -0.00026 -0.00021 -0.00047 -3.13638 D35 3.13670 0.00001 -0.00047 0.00022 -0.00025 3.13645 D36 -0.00316 0.00000 -0.00052 0.00009 -0.00043 -0.00359 D37 -1.13041 0.00002 0.00034 0.00203 0.00238 -1.12803 D38 3.05160 -0.00005 0.00020 0.00208 0.00228 3.05389 D39 1.02846 0.00003 0.00170 0.00203 0.00373 1.03219 D40 -1.34746 -0.00014 -0.00678 -0.00414 -0.01092 -1.35838 D41 0.55212 -0.00012 -0.00562 -0.00443 -0.01005 0.54208 D42 0.31214 0.00010 0.01050 0.00477 0.01527 0.32740 D43 2.29338 0.00009 0.00973 0.00600 0.01572 2.30910 D44 -1.83058 0.00013 0.01187 0.00499 0.01686 -1.81372 D45 0.15066 0.00012 0.01110 0.00622 0.01732 0.16797 D46 2.48770 0.00011 0.01150 0.00485 0.01635 2.50405 D47 -1.81424 0.00010 0.01073 0.00608 0.01681 -1.79744 Item Value Threshold Converged? Maximum Force 0.001152 0.000450 NO RMS Force 0.000138 0.000300 YES Maximum Displacement 0.039161 0.001800 NO RMS Displacement 0.007909 0.001200 NO Predicted change in Energy=-3.674489D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.536614 -1.820542 0.074795 2 6 0 -3.144719 -1.783765 -0.020135 3 6 0 -2.470564 -0.555456 -0.058367 4 6 0 -3.197980 0.648903 -0.005238 5 6 0 -4.598477 0.600958 0.111208 6 6 0 -5.261986 -0.625708 0.148633 7 1 0 -5.056985 -2.776197 0.096902 8 1 0 -2.580364 -2.714761 -0.062645 9 1 0 -5.170354 1.525542 0.164320 10 1 0 -6.347398 -0.653847 0.234074 11 8 0 -0.496762 0.407232 0.883339 12 8 0 -0.005683 2.640935 -0.283763 13 6 0 -0.970047 -0.515456 -0.106008 14 6 0 -2.513174 1.960967 -0.114515 15 1 0 -2.369232 2.221235 -1.187598 16 1 0 -3.125309 2.785526 0.298187 17 1 0 -0.496789 -1.470181 0.202131 18 1 0 -0.583052 -0.227190 -1.102640 19 16 0 -0.875486 2.033439 0.725350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395612 0.000000 3 C 2.426260 1.401674 0.000000 4 C 2.810072 2.433296 1.407990 0.000000 5 C 2.422563 2.795990 2.427769 1.406147 0.000000 6 C 1.399731 2.419173 2.799969 2.430726 1.395118 7 H 1.088371 2.157633 3.412532 3.898415 3.408167 8 H 2.155326 1.089522 2.162099 3.420377 3.885485 9 H 3.406746 3.884421 3.415993 2.165065 1.088449 10 H 2.159974 3.405655 3.889093 3.416616 2.156005 11 O 4.683708 3.553648 2.389450 2.853866 4.178251 12 O 6.368883 5.431483 4.042691 3.773132 5.040958 13 C 3.802149 2.518964 1.501805 2.515864 3.802507 14 C 4.293013 3.798786 2.517410 1.484053 2.499813 15 H 4.756799 4.243156 2.999240 2.134719 3.046592 16 H 4.822608 4.580407 3.423154 2.159284 2.641500 17 H 4.056988 2.675682 2.190974 3.439469 4.595838 18 H 4.422191 3.186987 2.181964 2.968110 4.275850 19 S 5.355394 4.502911 3.140200 2.800835 4.036067 6 7 8 9 10 6 C 0.000000 7 H 2.160857 0.000000 8 H 3.405860 2.482516 0.000000 9 H 2.153257 4.303760 4.973905 0.000000 10 H 1.089133 2.487639 4.304179 2.477910 0.000000 11 O 4.930935 5.616791 3.870804 4.859020 5.981419 12 O 6.203760 7.416594 5.946541 5.302707 7.165270 13 C 4.300900 4.674953 2.726159 4.677748 5.389871 14 C 3.783663 5.381115 4.676499 2.707019 4.654035 15 H 4.273010 5.817927 5.066966 3.187155 5.110093 16 H 4.027936 5.891065 5.538982 2.405762 4.713307 17 H 4.839742 4.744696 2.441387 5.551396 5.907372 18 H 4.859725 5.287004 3.355421 5.071548 5.932666 19 S 5.161884 6.404098 5.106167 4.361033 6.115937 11 12 13 14 15 11 O 0.000000 12 O 2.567628 0.000000 13 C 1.433234 3.305208 0.000000 14 C 2.734177 2.603557 2.917873 0.000000 15 H 3.329494 2.565040 3.258379 1.113537 0.000000 16 H 3.592763 3.176734 3.962955 1.106766 1.760010 17 H 1.997179 4.168759 1.109244 3.992349 4.366227 18 H 2.086637 3.038101 1.107311 3.080551 3.031904 19 S 1.677182 1.464212 2.682715 1.841914 2.434321 16 17 18 19 16 H 0.000000 17 H 5.002938 0.000000 18 H 4.183521 1.804133 0.000000 19 S 2.410355 3.562656 2.921901 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 3.169929 0.469217 0.050766 2 6 0 2.052880 1.289059 -0.115950 3 6 0 0.771415 0.728537 -0.207344 4 6 0 0.606978 -0.667960 -0.135286 5 6 0 1.736576 -1.483808 0.053526 6 6 0 3.008668 -0.918095 0.143543 7 1 0 4.164053 0.907698 0.114032 8 1 0 2.178449 2.369806 -0.173196 9 1 0 1.620339 -2.563874 0.121842 10 1 0 3.878855 -1.557621 0.284939 11 8 0 -1.422950 1.191533 0.617198 12 8 0 -3.118205 -0.298215 -0.607333 13 6 0 -0.435750 1.613139 -0.332457 14 6 0 -0.730562 -1.289615 -0.299441 15 1 0 -0.949869 -1.428324 -1.382321 16 1 0 -0.771777 -2.308188 0.131533 17 1 0 -0.241206 2.663764 -0.034524 18 1 0 -0.867946 1.602321 -1.351882 19 16 0 -2.110154 -0.329686 0.454157 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4246908 0.6880688 0.5673304 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 341.1508191102 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: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\exo pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000332 -0.000158 0.000230 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789168913719E-01 A.U. after 12 cycles NFock= 11 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 -0.000068287 0.000059710 -0.000020074 2 6 -0.000011633 0.000070015 0.000078082 3 6 -0.000356515 -0.000372022 0.000019588 4 6 0.000331244 -0.000082446 -0.000004931 5 6 -0.000051239 0.000075876 -0.000004283 6 6 0.000075665 -0.000052716 0.000026870 7 1 0.000016047 -0.000022116 0.000021768 8 1 0.000031553 0.000010335 0.000029056 9 1 -0.000025696 -0.000020206 -0.000031754 10 1 -0.000041787 0.000027329 -0.000025922 11 8 0.000120384 -0.000367149 -0.000360000 12 8 0.000617909 0.000581705 -0.000787408 13 6 0.000275600 -0.000029326 0.000145850 14 6 0.000251630 0.000546286 0.000115182 15 1 -0.000002292 -0.000144286 0.000130266 16 1 0.000188581 -0.000134183 -0.000164296 17 1 -0.000061573 0.000135634 -0.000088408 18 1 -0.000032141 0.000065251 0.000061489 19 16 -0.001257450 -0.000347687 0.000858925 ------------------------------------------------------------------- Cartesian Forces: Max 0.001257450 RMS 0.000299639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001151080 RMS 0.000151957 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 21 22 23 24 25 26 27 28 DE= -1.26D-05 DEPred=-3.67D-06 R= 3.43D+00 TightC=F SS= 1.41D+00 RLast= 5.92D-02 DXNew= 3.4376D+00 1.7753D-01 Trust test= 3.43D+00 RLast= 5.92D-02 DXMaxT set to 2.04D+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 --- 0.00155 0.00544 0.01863 0.01959 0.02015 Eigenvalues --- 0.02097 0.02123 0.02152 0.02192 0.02298 Eigenvalues --- 0.02479 0.04064 0.05297 0.07002 0.07536 Eigenvalues --- 0.07843 0.09936 0.10913 0.11908 0.12593 Eigenvalues --- 0.13435 0.15158 0.15997 0.16009 0.16055 Eigenvalues --- 0.16395 0.21005 0.22002 0.22718 0.24436 Eigenvalues --- 0.26503 0.31417 0.33657 0.33688 0.33735 Eigenvalues --- 0.33857 0.36097 0.37168 0.37636 0.37944 Eigenvalues --- 0.39639 0.40542 0.41316 0.41891 0.45290 Eigenvalues --- 0.46887 0.48484 0.52001 0.56365 0.62703 Eigenvalues --- 0.94208 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-3.47673904D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.79729 -4.64576 1.30576 0.93646 -0.39376 Iteration 1 RMS(Cart)= 0.01809983 RMS(Int)= 0.00021084 Iteration 2 RMS(Cart)= 0.00025738 RMS(Int)= 0.00004692 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63732 0.00002 -0.00001 0.00013 0.00013 2.63745 R2 2.64511 -0.00003 0.00000 0.00001 0.00003 2.64514 R3 2.05672 0.00001 0.00009 -0.00001 0.00008 2.05681 R4 2.64878 -0.00008 -0.00047 -0.00006 -0.00054 2.64824 R5 2.05890 0.00001 -0.00004 -0.00001 -0.00005 2.05885 R6 2.66072 0.00004 0.00055 0.00000 0.00053 2.66125 R7 2.83800 0.00016 -0.00004 0.00008 0.00008 2.83808 R8 2.65723 0.00007 -0.00044 -0.00013 -0.00058 2.65665 R9 2.80445 0.00015 -0.00058 0.00004 -0.00057 2.80389 R10 2.63639 0.00000 0.00008 0.00007 0.00016 2.63655 R11 2.05687 -0.00001 -0.00002 -0.00005 -0.00006 2.05681 R12 2.05816 0.00004 0.00012 -0.00003 0.00009 2.05825 R13 2.70842 -0.00020 0.00026 -0.00031 -0.00002 2.70840 R14 3.16941 0.00031 0.00175 0.00021 0.00197 3.17139 R15 2.76696 0.00115 -0.00013 -0.00006 -0.00019 2.76677 R16 2.09617 -0.00017 0.00019 -0.00010 0.00009 2.09626 R17 2.09252 -0.00005 -0.00064 -0.00005 -0.00069 2.09182 R18 2.10428 -0.00016 -0.00078 0.00003 -0.00074 2.10354 R19 2.09148 -0.00027 -0.00183 0.00015 -0.00168 2.08980 R20 3.48071 -0.00048 0.00383 -0.00079 0.00300 3.48371 A1 2.09201 -0.00001 0.00023 0.00006 0.00030 2.09231 A2 2.09597 -0.00002 0.00017 -0.00019 -0.00002 2.09595 A3 2.09518 0.00003 -0.00040 0.00013 -0.00027 2.09491 A4 2.09975 -0.00001 -0.00035 -0.00013 -0.00050 2.09926 A5 2.09064 0.00003 0.00064 -0.00012 0.00053 2.09117 A6 2.09280 -0.00003 -0.00029 0.00025 -0.00004 2.09276 A7 2.09447 0.00007 0.00002 0.00002 0.00005 2.09452 A8 2.09990 0.00019 0.00259 0.00040 0.00306 2.10296 A9 2.08818 -0.00026 -0.00271 -0.00041 -0.00321 2.08496 A10 2.08119 -0.00008 0.00037 0.00016 0.00056 2.08175 A11 2.11188 0.00027 -0.00326 -0.00088 -0.00428 2.10760 A12 2.08959 -0.00020 0.00288 0.00071 0.00371 2.09329 A13 2.10120 0.00001 -0.00056 -0.00015 -0.00073 2.10047 A14 2.09252 0.00003 0.00004 0.00023 0.00028 2.09280 A15 2.08943 -0.00004 0.00053 -0.00009 0.00045 2.08988 A16 2.09748 0.00002 0.00021 0.00004 0.00025 2.09773 A17 2.09271 0.00002 -0.00032 0.00013 -0.00019 2.09252 A18 2.09300 -0.00004 0.00011 -0.00017 -0.00006 2.09294 A19 2.07673 0.00015 0.00269 -0.00005 0.00254 2.07926 A20 1.90201 -0.00003 -0.00057 -0.00062 -0.00123 1.90078 A21 1.97637 0.00005 0.00058 0.00028 0.00089 1.97726 A22 1.96565 -0.00003 0.00154 -0.00004 0.00149 1.96715 A23 1.79410 0.00002 -0.00001 -0.00025 -0.00024 1.79386 A24 1.91589 -0.00002 -0.00005 0.00004 0.00000 1.91590 A25 1.90179 0.00001 -0.00166 0.00056 -0.00111 1.90068 A26 1.91479 0.00002 0.00061 0.00028 0.00093 1.91572 A27 1.95627 0.00003 0.00298 0.00057 0.00363 1.95990 A28 1.99488 -0.00008 -0.00485 -0.00158 -0.00664 1.98824 A29 1.83041 0.00000 0.00023 -0.00023 -0.00002 1.83038 A30 1.89155 0.00005 -0.00011 0.00043 0.00037 1.89192 A31 1.86755 0.00000 0.00148 0.00065 0.00221 1.86977 A32 1.91035 0.00003 0.00238 -0.00189 0.00056 1.91091 A33 1.77785 -0.00001 -0.00257 0.00057 -0.00226 1.77559 A34 1.80313 -0.00015 0.00093 0.00014 0.00110 1.80424 D1 -0.01364 0.00000 -0.00099 -0.00003 -0.00102 -0.01466 D2 3.12581 0.00001 -0.00153 0.00038 -0.00116 3.12465 D3 3.13380 0.00000 -0.00095 -0.00012 -0.00107 3.13273 D4 -0.00994 0.00001 -0.00149 0.00029 -0.00121 -0.01114 D5 0.01360 -0.00003 0.00213 -0.00037 0.00176 0.01535 D6 -3.12955 -0.00002 0.00253 -0.00067 0.00186 -3.12768 D7 -3.13384 -0.00002 0.00209 -0.00028 0.00181 -3.13203 D8 0.00620 -0.00002 0.00249 -0.00058 0.00191 0.00811 D9 -0.00353 0.00004 -0.00189 0.00053 -0.00135 -0.00488 D10 3.09949 0.00005 -0.00525 0.00081 -0.00445 3.09504 D11 3.14021 0.00003 -0.00134 0.00012 -0.00122 3.13900 D12 -0.03995 0.00004 -0.00470 0.00040 -0.00431 -0.04426 D13 0.02055 -0.00006 0.00361 -0.00063 0.00298 0.02353 D14 -3.08607 -0.00007 0.00391 -0.00053 0.00338 -3.08269 D15 -3.08273 -0.00008 0.00683 -0.00093 0.00590 -3.07683 D16 0.09383 -0.00009 0.00714 -0.00082 0.00630 0.10014 D17 -2.29361 0.00000 0.00868 0.00325 0.01191 -2.28170 D18 -0.30856 0.00003 0.00865 0.00271 0.01136 -0.29720 D19 1.85916 0.00006 0.00811 0.00366 0.01178 1.87094 D20 0.80955 0.00002 0.00539 0.00353 0.00891 0.81845 D21 2.79460 0.00005 0.00535 0.00300 0.00835 2.80295 D22 -1.32087 0.00008 0.00482 0.00394 0.00877 -1.31210 D23 -0.02066 0.00004 -0.00248 0.00024 -0.00224 -0.02290 D24 3.12975 0.00003 -0.00286 0.00089 -0.00197 3.12778 D25 3.08642 0.00005 -0.00291 0.00010 -0.00280 3.08361 D26 -0.04636 0.00005 -0.00329 0.00076 -0.00253 -0.04889 D27 1.47532 -0.00002 -0.02926 -0.00538 -0.03465 1.44067 D28 -2.78187 0.00001 -0.02681 -0.00514 -0.03192 -2.81379 D29 -0.65312 -0.00004 -0.02617 -0.00504 -0.03117 -0.68430 D30 -1.63113 -0.00003 -0.02890 -0.00526 -0.03418 -1.66532 D31 0.39486 0.00000 -0.02645 -0.00502 -0.03145 0.36341 D32 2.52361 -0.00005 -0.02582 -0.00492 -0.03071 2.49290 D33 0.00366 0.00001 -0.00038 0.00026 -0.00011 0.00355 D34 -3.13638 0.00000 -0.00078 0.00056 -0.00021 -3.13659 D35 3.13645 0.00001 0.00000 -0.00039 -0.00039 3.13607 D36 -0.00359 0.00001 -0.00040 -0.00009 -0.00049 -0.00408 D37 -1.12803 0.00006 0.00383 0.00121 0.00510 -1.12293 D38 3.05389 0.00001 0.00343 0.00131 0.00477 3.05866 D39 1.03219 0.00000 0.00535 0.00078 0.00616 1.03835 D40 -1.35838 -0.00001 -0.02120 -0.00570 -0.02689 -1.38527 D41 0.54208 -0.00017 -0.02049 -0.00594 -0.02647 0.51560 D42 0.32740 0.00013 0.02972 0.00767 0.03736 0.36477 D43 2.30910 0.00010 0.03170 0.00588 0.03754 2.34664 D44 -1.81372 0.00012 0.03232 0.00807 0.04041 -1.77331 D45 0.16797 0.00009 0.03430 0.00627 0.04058 0.20856 D46 2.50405 0.00010 0.03138 0.00782 0.03918 2.54323 D47 -1.79744 0.00008 0.03336 0.00602 0.03935 -1.75808 Item Value Threshold Converged? Maximum Force 0.001151 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.097749 0.001800 NO RMS Displacement 0.018143 0.001200 NO Predicted change in Energy=-5.236828D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.538041 -1.820772 0.080832 2 6 0 -3.146621 -1.785071 -0.022137 3 6 0 -2.472555 -0.557194 -0.065094 4 6 0 -3.199586 0.647652 -0.010266 5 6 0 -4.598945 0.601029 0.116243 6 6 0 -5.262386 -0.625584 0.159215 7 1 0 -5.059040 -2.776069 0.105633 8 1 0 -2.582701 -2.716187 -0.067111 9 1 0 -5.169881 1.525965 0.172571 10 1 0 -6.347194 -0.653440 0.252665 11 8 0 -0.500735 0.402244 0.881482 12 8 0 -0.004061 2.663393 -0.232037 13 6 0 -0.972215 -0.512886 -0.115702 14 6 0 -2.510046 1.956045 -0.129278 15 1 0 -2.340322 2.195762 -1.202972 16 1 0 -3.125487 2.791020 0.254145 17 1 0 -0.494896 -1.468636 0.183022 18 1 0 -0.586772 -0.214868 -1.109656 19 16 0 -0.889489 2.029231 0.746473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395681 0.000000 3 C 2.425728 1.401390 0.000000 4 C 2.809426 2.433328 1.408273 0.000000 5 C 2.422826 2.796760 2.428147 1.405839 0.000000 6 C 1.399748 2.419454 2.799670 2.430020 1.395200 7 H 1.088415 2.157718 3.412105 3.897802 3.408312 8 H 2.155692 1.089498 2.161802 3.420407 3.886229 9 H 3.407094 3.885158 3.416373 2.164931 1.088415 10 H 2.159913 3.405843 3.888838 3.416052 2.156080 11 O 4.677893 3.549872 2.388431 2.852934 4.173779 12 O 6.384559 5.450557 4.061220 3.784676 5.048524 13 C 3.803196 2.520962 1.501846 2.513790 3.801022 14 C 4.292000 3.796401 2.514338 1.483753 2.501969 15 H 4.755068 4.229838 2.981781 2.134837 3.063475 16 H 4.826383 4.584472 3.426188 2.160886 2.643133 17 H 4.059736 2.678407 2.191671 3.439677 4.596867 18 H 4.428173 3.193911 2.182767 2.963004 4.273880 19 S 5.345795 4.498255 3.139160 2.796061 4.024551 6 7 8 9 10 6 C 0.000000 7 H 2.160742 0.000000 8 H 3.406252 2.483079 0.000000 9 H 2.153578 4.303982 4.974615 0.000000 10 H 1.089182 2.487270 4.304484 2.478364 0.000000 11 O 4.924573 5.610861 3.867690 4.854506 5.974191 12 O 6.214534 7.433342 5.967953 5.305011 7.174375 13 C 4.300447 4.676871 2.729571 4.675512 5.389419 14 C 3.784629 5.380099 4.673210 2.711237 4.656071 15 H 4.284158 5.815753 5.047393 3.216699 5.127558 16 H 4.030947 5.895181 5.543207 2.405528 4.716323 17 H 4.841514 4.748345 2.444970 5.551867 5.909211 18 H 4.862108 5.295079 3.365595 5.067494 5.935547 19 S 5.149285 6.394273 5.103711 4.347918 6.101402 11 12 13 14 15 11 O 0.000000 12 O 2.568931 0.000000 13 C 1.433225 3.322590 0.000000 14 C 2.733727 2.605928 2.908733 0.000000 15 H 3.308434 2.572840 3.223452 1.113144 0.000000 16 H 3.604043 3.161639 3.960954 1.105877 1.758979 17 H 1.997016 4.181729 1.109291 3.985825 4.330634 18 H 2.086351 3.064989 1.106944 3.061534 2.982413 19 S 1.678226 1.464113 2.685618 1.843502 2.435771 16 17 18 19 16 H 0.000000 17 H 5.006968 0.000000 18 H 4.164179 1.803161 0.000000 19 S 2.412964 3.564863 2.927940 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 3.169840 0.463790 0.062661 2 6 0 2.056530 1.286966 -0.112970 3 6 0 0.774818 0.729647 -0.215456 4 6 0 0.606556 -0.666873 -0.147237 5 6 0 1.731565 -1.485916 0.052529 6 6 0 3.004126 -0.923080 0.154453 7 1 0 4.164776 0.899353 0.133610 8 1 0 2.185076 2.367433 -0.168395 9 1 0 1.611734 -2.565622 0.119778 10 1 0 3.871420 -1.564636 0.304533 11 8 0 -1.418117 1.195718 0.608205 12 8 0 -3.136306 -0.303566 -0.574749 13 6 0 -0.432421 1.613633 -0.344624 14 6 0 -0.732656 -1.279516 -0.328079 15 1 0 -0.956216 -1.381915 -1.413723 16 1 0 -0.779678 -2.310237 0.069873 17 1 0 -0.238805 2.665942 -0.051900 18 1 0 -0.866021 1.598702 -1.363002 19 16 0 -2.101691 -0.329884 0.460870 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4266561 0.6879883 0.5673381 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 341.1316061502 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: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\exo pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000382 -0.000403 0.000610 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789403488198E-01 A.U. after 15 cycles NFock= 14 Conv=0.27D-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 -0.000162582 0.000068857 -0.000033539 2 6 0.000112782 0.000046274 0.000075327 3 6 -0.000305331 -0.000271083 0.000073191 4 6 0.000293066 -0.000035970 -0.000063776 5 6 -0.000009113 0.000134944 -0.000065192 6 6 0.000041902 -0.000125345 0.000047031 7 1 0.000037191 -0.000017940 0.000050502 8 1 0.000009035 -0.000012368 0.000038662 9 1 -0.000032156 -0.000019984 -0.000040707 10 1 -0.000026969 0.000034160 -0.000045144 11 8 0.000115287 -0.000098981 -0.000288671 12 8 0.000383573 0.000464840 -0.000684723 13 6 0.000337653 -0.000142362 0.000173212 14 6 0.000806192 0.000302364 0.000237839 15 1 -0.000042767 -0.000027180 0.000048263 16 1 0.000048785 0.000005288 -0.000014373 17 1 -0.000142116 0.000120630 -0.000055929 18 1 -0.000084888 0.000119604 -0.000056125 19 16 -0.001379545 -0.000545747 0.000604152 ------------------------------------------------------------------- Cartesian Forces: Max 0.001379545 RMS 0.000293440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000890927 RMS 0.000149967 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 21 22 23 24 25 26 27 28 29 DE= -2.35D-05 DEPred=-5.24D-06 R= 4.48D+00 TightC=F SS= 1.41D+00 RLast= 1.34D-01 DXNew= 3.4376D+00 4.0180D-01 Trust test= 4.48D+00 RLast= 1.34D-01 DXMaxT set to 2.04D+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 --- 0.00102 0.00550 0.01866 0.01959 0.02013 Eigenvalues --- 0.02101 0.02124 0.02150 0.02182 0.02297 Eigenvalues --- 0.02395 0.04009 0.05339 0.07006 0.07544 Eigenvalues --- 0.07860 0.09896 0.10909 0.11874 0.12556 Eigenvalues --- 0.13743 0.15220 0.15972 0.16000 0.16018 Eigenvalues --- 0.16409 0.20738 0.22002 0.22662 0.24471 Eigenvalues --- 0.25961 0.30853 0.33659 0.33688 0.33716 Eigenvalues --- 0.33847 0.35783 0.37034 0.37518 0.37951 Eigenvalues --- 0.39536 0.40575 0.41301 0.41965 0.45009 Eigenvalues --- 0.46629 0.48481 0.51631 0.59280 0.62587 Eigenvalues --- 0.81963 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-3.37310557D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.41559 -2.52968 -0.40336 2.27343 -0.75598 Iteration 1 RMS(Cart)= 0.01564022 RMS(Int)= 0.00015976 Iteration 2 RMS(Cart)= 0.00019130 RMS(Int)= 0.00002813 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63745 0.00009 0.00038 -0.00006 0.00032 2.63777 R2 2.64514 -0.00004 -0.00021 0.00004 -0.00016 2.64498 R3 2.05681 0.00000 0.00006 -0.00002 0.00004 2.05685 R4 2.64824 -0.00006 -0.00077 0.00013 -0.00064 2.64760 R5 2.05885 0.00001 -0.00004 0.00003 -0.00001 2.05884 R6 2.66125 0.00002 0.00035 -0.00003 0.00034 2.66159 R7 2.83808 0.00009 0.00090 -0.00036 0.00055 2.83863 R8 2.65665 0.00005 -0.00036 -0.00002 -0.00038 2.65627 R9 2.80389 0.00009 0.00001 -0.00021 -0.00018 2.80370 R10 2.63655 0.00007 0.00031 -0.00001 0.00030 2.63685 R11 2.05681 0.00000 -0.00013 0.00006 -0.00007 2.05674 R12 2.05825 0.00002 0.00017 -0.00005 0.00012 2.05838 R13 2.70840 -0.00014 -0.00041 -0.00001 -0.00042 2.70798 R14 3.17139 0.00009 0.00294 -0.00103 0.00188 3.17327 R15 2.76677 0.00089 0.00022 0.00060 0.00082 2.76759 R16 2.09626 -0.00018 -0.00071 0.00022 -0.00049 2.09577 R17 2.09182 0.00005 -0.00065 0.00036 -0.00029 2.09153 R18 2.10354 -0.00006 -0.00099 0.00037 -0.00063 2.10291 R19 2.08980 -0.00003 -0.00166 0.00064 -0.00102 2.08878 R20 3.48371 -0.00085 -0.00020 -0.00012 -0.00034 3.48338 A1 2.09231 -0.00001 0.00007 0.00013 0.00020 2.09251 A2 2.09595 -0.00003 -0.00052 0.00018 -0.00034 2.09561 A3 2.09491 0.00004 0.00045 -0.00031 0.00014 2.09505 A4 2.09926 -0.00003 -0.00037 -0.00011 -0.00048 2.09877 A5 2.09117 0.00002 0.00030 0.00006 0.00036 2.09153 A6 2.09276 0.00002 0.00007 0.00005 0.00012 2.09288 A7 2.09452 0.00009 0.00041 -0.00007 0.00035 2.09487 A8 2.10296 0.00016 0.00283 -0.00010 0.00275 2.10571 A9 2.08496 -0.00025 -0.00328 0.00020 -0.00311 2.08185 A10 2.08175 -0.00007 0.00006 0.00021 0.00027 2.08202 A11 2.10760 0.00024 -0.00133 -0.00097 -0.00232 2.10528 A12 2.09329 -0.00017 0.00129 0.00079 0.00210 2.09540 A13 2.10047 0.00000 -0.00038 -0.00016 -0.00055 2.09992 A14 2.09280 0.00003 0.00074 -0.00024 0.00049 2.09329 A15 2.08988 -0.00004 -0.00035 0.00041 0.00006 2.08994 A16 2.09773 0.00002 0.00024 0.00002 0.00027 2.09800 A17 2.09252 0.00002 0.00041 -0.00031 0.00009 2.09261 A18 2.09294 -0.00005 -0.00065 0.00029 -0.00036 2.09257 A19 2.07926 0.00008 0.00280 0.00065 0.00331 2.08258 A20 1.90078 -0.00004 -0.00117 0.00084 -0.00040 1.90038 A21 1.97726 0.00002 0.00068 -0.00032 0.00039 1.97766 A22 1.96715 -0.00013 -0.00012 -0.00043 -0.00055 1.96660 A23 1.79386 0.00005 0.00024 0.00007 0.00032 1.79418 A24 1.91590 0.00003 -0.00007 0.00004 0.00000 1.91590 A25 1.90068 0.00008 0.00045 -0.00015 0.00030 1.90098 A26 1.91572 0.00006 0.00122 0.00000 0.00123 1.91695 A27 1.95990 -0.00001 0.00248 -0.00033 0.00217 1.96207 A28 1.98824 -0.00008 -0.00564 0.00011 -0.00560 1.98265 A29 1.83038 -0.00002 -0.00073 0.00026 -0.00048 1.82990 A30 1.89192 0.00005 0.00098 0.00020 0.00119 1.89311 A31 1.86977 0.00000 0.00205 -0.00020 0.00189 1.87166 A32 1.91091 0.00005 0.00001 0.00144 0.00149 1.91239 A33 1.77559 0.00013 -0.00071 0.00034 -0.00056 1.77503 A34 1.80424 -0.00037 -0.00034 -0.00057 -0.00089 1.80334 D1 -0.01466 0.00001 -0.00009 0.00041 0.00031 -0.01435 D2 3.12465 0.00002 -0.00004 0.00002 -0.00002 3.12463 D3 3.13273 0.00001 -0.00024 0.00065 0.00041 3.13315 D4 -0.01114 0.00002 -0.00019 0.00027 0.00008 -0.01106 D5 0.01535 -0.00004 -0.00093 -0.00029 -0.00122 0.01414 D6 -3.12768 -0.00003 -0.00107 -0.00007 -0.00114 -3.12883 D7 -3.13203 -0.00004 -0.00079 -0.00053 -0.00132 -3.13335 D8 0.00811 -0.00003 -0.00093 -0.00032 -0.00125 0.00687 D9 -0.00488 0.00005 0.00172 -0.00003 0.00169 -0.00319 D10 3.09504 0.00007 0.00055 0.00071 0.00125 3.09629 D11 3.13900 0.00004 0.00167 0.00035 0.00202 3.14102 D12 -0.04426 0.00006 0.00050 0.00109 0.00158 -0.04268 D13 0.02353 -0.00008 -0.00230 -0.00045 -0.00275 0.02078 D14 -3.08269 -0.00011 -0.00301 -0.00144 -0.00444 -3.08713 D15 -3.07683 -0.00011 -0.00129 -0.00118 -0.00246 -3.07928 D16 0.10014 -0.00014 -0.00199 -0.00217 -0.00415 0.09599 D17 -2.28170 -0.00001 0.01117 0.00070 0.01187 -2.26983 D18 -0.29720 0.00004 0.01111 0.00113 0.01224 -0.28496 D19 1.87094 0.00006 0.01217 0.00033 0.01252 1.88345 D20 0.81845 0.00002 0.01009 0.00143 0.01151 0.82996 D21 2.80295 0.00007 0.01003 0.00186 0.01188 2.81483 D22 -1.31210 0.00009 0.01108 0.00106 0.01216 -1.29994 D23 -0.02290 0.00005 0.00130 0.00057 0.00187 -0.02104 D24 3.12778 0.00004 0.00166 -0.00020 0.00146 3.12924 D25 3.08361 0.00009 0.00193 0.00152 0.00345 3.08706 D26 -0.04889 0.00008 0.00230 0.00075 0.00305 -0.04584 D27 1.44067 0.00004 -0.02102 -0.00058 -0.02161 1.41907 D28 -2.81379 0.00006 -0.01966 -0.00047 -0.02011 -2.83390 D29 -0.68430 -0.00001 -0.01929 -0.00091 -0.02017 -0.70446 D30 -1.66532 0.00002 -0.02170 -0.00156 -0.02327 -1.68859 D31 0.36341 0.00003 -0.02034 -0.00145 -0.02177 0.34164 D32 2.49290 -0.00004 -0.01997 -0.00189 -0.02183 2.47107 D33 0.00355 0.00001 0.00032 -0.00021 0.00012 0.00367 D34 -3.13659 0.00000 0.00046 -0.00042 0.00004 -3.13655 D35 3.13607 0.00002 -0.00003 0.00056 0.00053 3.13659 D36 -0.00408 0.00002 0.00011 0.00034 0.00045 -0.00363 D37 -1.12293 0.00013 0.00671 0.00319 0.00993 -1.11300 D38 3.05866 0.00010 0.00635 0.00312 0.00949 3.06815 D39 1.03835 -0.00003 0.00574 0.00324 0.00899 1.04734 D40 -1.38527 0.00012 -0.02341 -0.00547 -0.02887 -1.41414 D41 0.51560 -0.00022 -0.02410 -0.00546 -0.02960 0.48600 D42 0.36477 0.00013 0.02908 0.00440 0.03347 0.39823 D43 2.34664 0.00011 0.02872 0.00588 0.03458 2.38122 D44 -1.77331 0.00007 0.03059 0.00419 0.03479 -1.73852 D45 0.20856 0.00005 0.03024 0.00567 0.03591 0.24446 D46 2.54323 0.00006 0.02996 0.00389 0.03386 2.57709 D47 -1.75808 0.00004 0.02961 0.00537 0.03497 -1.72311 Item Value Threshold Converged? Maximum Force 0.000891 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.090341 0.001800 NO RMS Displacement 0.015673 0.001200 NO Predicted change in Energy=-1.528281D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.539272 -1.820887 0.089587 2 6 0 -3.148052 -1.786810 -0.018745 3 6 0 -2.473912 -0.559673 -0.069859 4 6 0 -3.199860 0.646074 -0.015844 5 6 0 -4.598701 0.601332 0.114742 6 6 0 -5.262576 -0.624962 0.164751 7 1 0 -5.060606 -2.775829 0.121130 8 1 0 -2.584700 -2.718382 -0.061205 9 1 0 -5.169007 1.526731 0.169119 10 1 0 -6.347207 -0.651590 0.261301 11 8 0 -0.499327 0.396059 0.873987 12 8 0 -0.007547 2.687500 -0.184231 13 6 0 -0.973657 -0.512011 -0.127968 14 6 0 -2.506320 1.951939 -0.138139 15 1 0 -2.316722 2.179753 -1.210754 16 1 0 -3.124490 2.793188 0.225085 17 1 0 -0.492671 -1.468879 0.160152 18 1 0 -0.594639 -0.204715 -1.121398 19 16 0 -0.901709 2.022798 0.766319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395847 0.000000 3 C 2.425242 1.401051 0.000000 4 C 2.809099 2.433437 1.408455 0.000000 5 C 2.423079 2.797396 2.428321 1.405636 0.000000 6 C 1.399663 2.419664 2.799278 2.429598 1.395360 7 H 1.088438 2.157681 3.411570 3.897507 3.408609 8 H 2.156059 1.089493 2.161567 3.420533 3.886858 9 H 3.407263 3.885757 3.416684 2.165019 1.088379 10 H 2.159947 3.406133 3.888513 3.415632 2.156054 11 O 4.674536 3.546496 2.388149 2.854327 4.174141 12 O 6.398208 5.468968 4.079236 3.792972 5.051750 13 C 3.804484 2.522902 1.502136 2.511914 3.799919 14 C 4.291732 3.795302 2.512749 1.483656 2.503227 15 H 4.757702 4.224407 2.971667 2.135395 3.075024 16 H 4.828008 4.586545 3.428108 2.161903 2.643805 17 H 4.062496 2.680323 2.192003 3.439894 4.598621 18 H 4.431549 3.199811 2.182520 2.955210 4.267349 19 S 5.335142 4.491714 3.136905 2.790814 4.014083 6 7 8 9 10 6 C 0.000000 7 H 2.160769 0.000000 8 H 3.406536 2.483276 0.000000 9 H 2.153731 4.304193 4.975207 0.000000 10 H 1.089245 2.487445 4.304893 2.478253 0.000000 11 O 4.922809 5.606508 3.863044 4.856045 5.972492 12 O 6.221698 7.448128 5.990026 5.302161 7.179089 13 C 4.300381 4.678683 2.732762 4.673938 5.389440 14 C 3.785381 5.379905 4.671612 2.713874 4.657288 15 H 4.293774 5.818986 5.038353 3.235122 5.140842 16 H 4.032221 5.896889 5.545335 2.405638 4.717384 17 H 4.843988 4.751386 2.446802 5.553547 5.912173 18 H 4.860085 5.300884 3.376814 5.058476 5.933262 19 S 5.137089 6.382751 5.098631 4.337345 6.087762 11 12 13 14 15 11 O 0.000000 12 O 2.571454 0.000000 13 C 1.433002 3.342664 0.000000 14 C 2.733712 2.605195 2.901760 0.000000 15 H 3.290993 2.577567 3.197162 1.112812 0.000000 16 H 3.613694 3.145480 3.959176 1.105335 1.757960 17 H 1.996897 4.198742 1.109034 3.980673 4.303378 18 H 2.086043 3.096428 1.106792 3.045074 2.942659 19 S 1.679221 1.464548 2.688900 1.843323 2.436333 16 17 18 19 16 H 0.000000 17 H 5.009581 0.000000 18 H 4.147359 1.803019 0.000000 19 S 2.413958 3.567430 2.935912 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 3.169478 0.457952 0.076821 2 6 0 2.059851 1.284872 -0.105724 3 6 0 0.778211 0.730903 -0.221734 4 6 0 0.605560 -0.665487 -0.158228 5 6 0 1.726482 -1.488377 0.047193 6 6 0 2.999590 -0.928776 0.161536 7 1 0 4.164722 0.890943 0.158706 8 1 0 2.191333 2.365249 -0.155647 9 1 0 1.603593 -2.567998 0.109528 10 1 0 3.864039 -1.573251 0.315926 11 8 0 -1.416144 1.204054 0.593246 12 8 0 -3.151445 -0.315114 -0.543958 13 6 0 -0.428399 1.614827 -0.360233 14 6 0 -0.735706 -1.270589 -0.348205 15 1 0 -0.964393 -1.348370 -1.434484 16 1 0 -0.786643 -2.309046 0.026998 17 1 0 -0.235202 2.669043 -0.075171 18 1 0 -0.859452 1.591901 -1.379378 19 16 0 -2.092980 -0.327621 0.468167 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4262479 0.6882074 0.5673125 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 341.1056509566 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: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\exo pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000290 -0.000322 0.000583 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789596421016E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-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 -0.000134625 0.000039355 -0.000027103 2 6 0.000136956 0.000010018 0.000059616 3 6 -0.000079408 -0.000040908 0.000061209 4 6 0.000032858 0.000034872 -0.000060672 5 6 0.000027482 0.000081645 -0.000036656 6 6 -0.000001252 -0.000099227 0.000030046 7 1 0.000022265 -0.000005688 0.000038066 8 1 -0.000009672 -0.000019403 0.000016365 9 1 -0.000017784 -0.000005074 -0.000036843 10 1 -0.000004859 0.000015642 -0.000037329 11 8 0.000090603 0.000158205 -0.000167982 12 8 0.000094396 0.000129860 -0.000276075 13 6 0.000121163 -0.000103487 0.000123487 14 6 0.000795263 -0.000114156 0.000225407 15 1 -0.000044650 0.000055657 -0.000053790 16 1 -0.000071156 0.000131093 0.000072125 17 1 -0.000087646 0.000049509 -0.000009627 18 1 -0.000053906 0.000111086 -0.000084419 19 16 -0.000816027 -0.000429001 0.000164176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000816027 RMS 0.000184077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000657603 RMS 0.000092356 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 21 22 23 24 25 26 27 28 29 30 DE= -1.93D-05 DEPred=-1.53D-06 R= 1.26D+01 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 3.4376D+00 3.4196D-01 Trust test= 1.26D+01 RLast= 1.14D-01 DXMaxT set to 2.04D+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 --- 0.00106 0.00541 0.01486 0.01869 0.01964 Eigenvalues --- 0.02021 0.02105 0.02126 0.02154 0.02200 Eigenvalues --- 0.02298 0.03974 0.05378 0.07045 0.07573 Eigenvalues --- 0.07818 0.09982 0.10922 0.11856 0.12496 Eigenvalues --- 0.13475 0.15202 0.15964 0.15999 0.16016 Eigenvalues --- 0.16429 0.21381 0.22003 0.22643 0.24249 Eigenvalues --- 0.24523 0.31161 0.33659 0.33681 0.33709 Eigenvalues --- 0.33843 0.35558 0.37143 0.37391 0.38120 Eigenvalues --- 0.39604 0.40611 0.41321 0.41949 0.45403 Eigenvalues --- 0.46506 0.48473 0.51108 0.56460 0.62902 Eigenvalues --- 0.66981 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-1.78407528D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.27621 -1.88349 -0.33895 2.03728 -1.09106 Iteration 1 RMS(Cart)= 0.00772867 RMS(Int)= 0.00005919 Iteration 2 RMS(Cart)= 0.00004030 RMS(Int)= 0.00004858 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004858 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63777 0.00009 0.00034 0.00001 0.00034 2.63811 R2 2.64498 -0.00003 -0.00019 0.00001 -0.00019 2.64479 R3 2.05685 0.00000 -0.00004 0.00003 0.00000 2.05685 R4 2.64760 -0.00002 -0.00028 0.00000 -0.00027 2.64733 R5 2.05884 0.00001 0.00003 -0.00001 0.00002 2.05886 R6 2.66159 -0.00001 -0.00003 -0.00002 -0.00004 2.66155 R7 2.83863 -0.00001 0.00038 0.00003 0.00037 2.83899 R8 2.65627 0.00001 -0.00009 -0.00008 -0.00016 2.65611 R9 2.80370 0.00000 0.00007 -0.00001 0.00010 2.80380 R10 2.63685 0.00007 0.00030 -0.00004 0.00025 2.63710 R11 2.05674 0.00000 -0.00003 0.00000 -0.00003 2.05671 R12 2.05838 0.00000 0.00001 0.00002 0.00003 2.05841 R13 2.70798 -0.00008 -0.00044 -0.00015 -0.00062 2.70736 R14 3.17327 -0.00019 0.00008 0.00020 0.00028 3.17355 R15 2.76759 0.00030 0.00073 0.00020 0.00092 2.76851 R16 2.09577 -0.00008 -0.00056 0.00007 -0.00049 2.09528 R17 2.09153 0.00009 0.00029 0.00005 0.00034 2.09188 R18 2.10291 0.00006 0.00007 0.00007 0.00014 2.10305 R19 2.08878 0.00016 0.00055 0.00012 0.00068 2.08946 R20 3.48338 -0.00066 -0.00273 -0.00055 -0.00323 3.48014 A1 2.09251 0.00000 0.00006 0.00003 0.00008 2.09259 A2 2.09561 -0.00002 -0.00042 0.00007 -0.00034 2.09527 A3 2.09505 0.00002 0.00036 -0.00010 0.00026 2.09531 A4 2.09877 -0.00003 -0.00025 -0.00002 -0.00025 2.09852 A5 2.09153 0.00000 -0.00013 0.00004 -0.00009 2.09143 A6 2.09288 0.00004 0.00038 -0.00003 0.00035 2.09323 A7 2.09487 0.00005 0.00033 -0.00008 0.00025 2.09511 A8 2.10571 0.00006 0.00080 0.00005 0.00077 2.10648 A9 2.08185 -0.00010 -0.00105 0.00004 -0.00094 2.08091 A10 2.08202 -0.00001 0.00003 0.00013 0.00012 2.08214 A11 2.10528 0.00002 -0.00021 -0.00046 -0.00051 2.10476 A12 2.09540 -0.00001 0.00024 0.00033 0.00045 2.09585 A13 2.09992 -0.00001 -0.00016 -0.00006 -0.00020 2.09972 A14 2.09329 0.00002 0.00038 -0.00003 0.00034 2.09362 A15 2.08994 -0.00001 -0.00021 0.00009 -0.00014 2.08981 A16 2.09800 0.00001 0.00011 -0.00001 0.00010 2.09810 A17 2.09261 0.00001 0.00024 -0.00005 0.00020 2.09281 A18 2.09257 -0.00002 -0.00036 0.00005 -0.00030 2.09227 A19 2.08258 -0.00003 0.00156 -0.00018 0.00147 2.08404 A20 1.90038 0.00000 0.00002 0.00058 0.00062 1.90100 A21 1.97766 0.00000 -0.00027 0.00030 -0.00001 1.97765 A22 1.96660 -0.00011 -0.00176 -0.00002 -0.00175 1.96485 A23 1.79418 0.00002 0.00039 -0.00006 0.00032 1.79450 A24 1.91590 0.00002 0.00027 -0.00062 -0.00036 1.91554 A25 1.90098 0.00008 0.00157 -0.00022 0.00135 1.90233 A26 1.91695 0.00004 0.00087 -0.00004 0.00080 1.91775 A27 1.96207 -0.00002 -0.00002 -0.00017 -0.00028 1.96179 A28 1.98265 0.00000 -0.00200 0.00035 -0.00142 1.98123 A29 1.82990 -0.00002 -0.00063 -0.00027 -0.00087 1.82904 A30 1.89311 0.00003 0.00120 0.00032 0.00146 1.89457 A31 1.87166 -0.00002 0.00071 -0.00022 0.00040 1.87206 A32 1.91239 -0.00002 0.00111 -0.00155 -0.00052 1.91187 A33 1.77503 0.00014 0.00115 0.00018 0.00160 1.77662 A34 1.80334 -0.00025 -0.00217 0.00071 -0.00150 1.80184 D1 -0.01435 0.00001 0.00114 -0.00024 0.00090 -0.01345 D2 3.12463 0.00002 0.00101 0.00043 0.00145 3.12608 D3 3.13315 0.00000 0.00136 -0.00050 0.00086 3.13401 D4 -0.01106 0.00002 0.00124 0.00017 0.00141 -0.00965 D5 0.01414 -0.00003 -0.00270 -0.00023 -0.00293 0.01121 D6 -3.12883 -0.00003 -0.00279 -0.00033 -0.00312 -3.13195 D7 -3.13335 -0.00003 -0.00292 0.00003 -0.00289 -3.13624 D8 0.00687 -0.00003 -0.00302 -0.00006 -0.00308 0.00378 D9 -0.00319 0.00003 0.00286 0.00049 0.00335 0.00016 D10 3.09629 0.00005 0.00487 0.00080 0.00568 3.10197 D11 3.14102 0.00002 0.00299 -0.00018 0.00280 -3.13936 D12 -0.04268 0.00004 0.00499 0.00013 0.00513 -0.03755 D13 0.02078 -0.00005 -0.00527 -0.00026 -0.00554 0.01524 D14 -3.08713 -0.00007 -0.00739 -0.00023 -0.00762 -3.09475 D15 -3.07928 -0.00007 -0.00731 -0.00057 -0.00787 -3.08716 D16 0.09599 -0.00009 -0.00943 -0.00054 -0.00995 0.08604 D17 -2.26983 0.00000 0.00569 0.00001 0.00570 -2.26413 D18 -0.28496 0.00002 0.00602 0.00046 0.00648 -0.27849 D19 1.88345 0.00004 0.00650 0.00039 0.00688 1.89034 D20 0.82996 0.00002 0.00772 0.00032 0.00804 0.83800 D21 2.81483 0.00005 0.00805 0.00077 0.00881 2.82365 D22 -1.29994 0.00007 0.00854 0.00070 0.00922 -1.29072 D23 -0.02104 0.00003 0.00373 -0.00020 0.00353 -0.01751 D24 3.12924 0.00003 0.00321 0.00062 0.00384 3.13308 D25 3.08706 0.00005 0.00584 -0.00025 0.00558 3.09265 D26 -0.04584 0.00005 0.00531 0.00057 0.00589 -0.03995 D27 1.41907 0.00006 -0.00076 0.00050 -0.00023 1.41883 D28 -2.83390 0.00005 -0.00097 0.00004 -0.00096 -2.83486 D29 -0.70446 0.00000 -0.00158 -0.00012 -0.00172 -0.70619 D30 -1.68859 0.00004 -0.00289 0.00054 -0.00232 -1.69091 D31 0.34164 0.00003 -0.00310 0.00007 -0.00306 0.33858 D32 2.47107 -0.00002 -0.00371 -0.00009 -0.00381 2.46725 D33 0.00367 0.00001 0.00024 0.00045 0.00069 0.00436 D34 -3.13655 0.00001 0.00033 0.00055 0.00088 -3.13567 D35 3.13659 0.00001 0.00076 -0.00038 0.00039 3.13698 D36 -0.00363 0.00001 0.00086 -0.00028 0.00058 -0.00305 D37 -1.11300 0.00009 0.00741 0.00109 0.00844 -1.10456 D38 3.06815 0.00008 0.00751 0.00051 0.00799 3.07614 D39 1.04734 -0.00002 0.00541 0.00105 0.00643 1.05377 D40 -1.41414 0.00008 -0.01385 -0.00194 -0.01581 -1.42995 D41 0.48600 -0.00014 -0.01538 -0.00160 -0.01695 0.46905 D42 0.39823 0.00010 0.01265 0.00111 0.01381 0.41204 D43 2.38122 0.00004 0.01353 -0.00027 0.01331 2.39453 D44 -1.73852 0.00003 0.01199 0.00070 0.01268 -1.72584 D45 0.24446 -0.00003 0.01287 -0.00068 0.01218 0.25664 D46 2.57709 0.00005 0.01179 0.00097 0.01279 2.58987 D47 -1.72311 -0.00001 0.01267 -0.00042 0.01228 -1.71083 Item Value Threshold Converged? Maximum Force 0.000658 0.000450 NO RMS Force 0.000092 0.000300 YES Maximum Displacement 0.036426 0.001800 NO RMS Displacement 0.007732 0.001200 NO Predicted change in Energy=-5.762231D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.539543 -1.820851 0.095834 2 6 0 -3.148130 -1.787608 -0.012586 3 6 0 -2.474129 -0.560841 -0.070057 4 6 0 -3.199534 0.645307 -0.018344 5 6 0 -4.598564 0.601568 0.109639 6 6 0 -5.262750 -0.624542 0.163586 7 1 0 -5.060674 -2.775693 0.133129 8 1 0 -2.585076 -2.719561 -0.050630 9 1 0 -5.169007 1.527163 0.158638 10 1 0 -6.347671 -0.650303 0.257263 11 8 0 -0.494180 0.392230 0.866297 12 8 0 -0.011239 2.697844 -0.164955 13 6 0 -0.974014 -0.512407 -0.135672 14 6 0 -2.504075 1.950475 -0.137788 15 1 0 -2.309672 2.178991 -1.209468 16 1 0 -3.123440 2.792518 0.222637 17 1 0 -0.491358 -1.470030 0.146077 18 1 0 -0.601969 -0.200390 -1.130467 19 16 0 -0.905947 2.017767 0.774896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396026 0.000000 3 C 2.425094 1.400906 0.000000 4 C 2.809020 2.433464 1.408431 0.000000 5 C 2.423177 2.797652 2.428314 1.405552 0.000000 6 C 1.399562 2.419788 2.799117 2.429501 1.395492 7 H 1.088436 2.157631 3.411315 3.897438 3.408811 8 H 2.156171 1.089502 2.161657 3.420663 3.887122 9 H 3.407252 3.885996 3.416787 2.165137 1.088362 10 H 2.159993 3.406368 3.888376 3.415454 2.156003 11 O 4.675072 3.545078 2.388577 2.857548 4.178794 12 O 6.402511 5.475635 4.085812 3.794685 5.051072 13 C 3.805078 2.523503 1.502330 2.511376 3.799800 14 C 4.291923 3.795226 2.512407 1.483709 2.503528 15 H 4.761814 4.227226 2.971865 2.136075 3.076903 16 H 4.827484 4.586229 3.428161 2.162031 2.643676 17 H 4.063668 2.680386 2.191967 3.440335 4.600216 18 H 4.431049 3.201852 2.181599 2.949469 4.260724 19 S 5.329084 4.486468 3.134064 2.788085 4.010437 6 7 8 9 10 6 C 0.000000 7 H 2.160837 0.000000 8 H 3.406601 2.483043 0.000000 9 H 2.153752 4.304295 4.975456 0.000000 10 H 1.089262 2.487781 4.305084 2.477969 0.000000 11 O 4.926143 5.605902 3.859513 4.862393 5.976717 12 O 6.222906 7.452869 5.998832 5.298847 7.179048 13 C 4.300626 4.679264 2.733913 4.673803 5.389768 14 C 3.785739 5.380173 4.671552 2.714576 4.657611 15 H 4.297178 5.824043 5.041286 3.236108 5.144088 16 H 4.031927 5.896259 5.545046 2.406152 4.716978 17 H 4.845755 4.752218 2.446155 5.555513 5.914450 18 H 4.855652 5.301784 3.383044 5.050155 5.928010 19 S 5.131981 6.375805 5.093452 4.335222 6.082672 11 12 13 14 15 11 O 0.000000 12 O 2.571492 0.000000 13 C 1.432672 3.351642 0.000000 14 C 2.734226 2.602601 2.899462 0.000000 15 H 3.285929 2.577404 3.190712 1.112884 0.000000 16 H 3.617829 3.137672 3.958655 1.105693 1.757715 17 H 1.996682 4.206950 1.108774 3.978877 4.296408 18 H 2.085638 3.111421 1.106974 3.038032 2.929837 19 S 1.679369 1.465035 2.689898 1.841612 2.436009 16 17 18 19 16 H 0.000000 17 H 5.010293 0.000000 18 H 4.140798 1.803826 0.000000 19 S 2.412986 3.568197 2.939904 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 3.168804 0.456146 0.084953 2 6 0 2.060171 1.284414 -0.098874 3 6 0 0.779114 0.731208 -0.222946 4 6 0 0.605173 -0.665125 -0.162313 5 6 0 1.725122 -1.489542 0.041713 6 6 0 2.998258 -0.930864 0.161724 7 1 0 4.163601 0.888763 0.173914 8 1 0 2.192450 2.364917 -0.143950 9 1 0 1.601933 -2.569430 0.098281 10 1 0 3.862063 -1.576689 0.314177 11 8 0 -1.418184 1.210527 0.581686 12 8 0 -3.156103 -0.323794 -0.531000 13 6 0 -0.426828 1.614950 -0.370261 14 6 0 -0.737391 -1.267770 -0.351351 15 1 0 -0.969017 -1.342779 -1.437276 16 1 0 -0.788685 -2.307687 0.020802 17 1 0 -0.233964 2.670544 -0.091148 18 1 0 -0.853950 1.584433 -1.391058 19 16 0 -2.088417 -0.325402 0.472181 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4251865 0.6885646 0.5673074 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 341.1000900368 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: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\exo pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000615 -0.000101 0.000112 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789674810475E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-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 -0.000020474 0.000007108 -0.000000961 2 6 0.000024482 0.000005238 -0.000006590 3 6 0.000049871 -0.000020677 0.000003218 4 6 -0.000101962 0.000087001 0.000000740 5 6 0.000019661 0.000004132 -0.000022775 6 6 -0.000005524 -0.000027788 0.000004386 7 1 -0.000002909 0.000002380 0.000006553 8 1 -0.000001085 -0.000001651 0.000007451 9 1 0.000001028 0.000007575 0.000004271 10 1 0.000001191 -0.000004134 -0.000000603 11 8 0.000007324 0.000142449 0.000015031 12 8 -0.000033603 -0.000025377 0.000037216 13 6 -0.000070377 -0.000016578 0.000010746 14 6 0.000164737 -0.000212151 0.000030679 15 1 -0.000023427 0.000039572 -0.000032719 16 1 -0.000025948 0.000065515 0.000016230 17 1 0.000006984 -0.000010377 -0.000015596 18 1 0.000009946 0.000018592 -0.000021092 19 16 0.000000085 -0.000060831 -0.000036184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212151 RMS 0.000049712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121955 RMS 0.000022958 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 21 22 23 24 25 26 27 28 29 30 31 DE= -7.84D-06 DEPred=-5.76D-07 R= 1.36D+01 TightC=F SS= 1.41D+00 RLast= 5.08D-02 DXNew= 3.4376D+00 1.5255D-01 Trust test= 1.36D+01 RLast= 5.08D-02 DXMaxT set to 2.04D+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 1 0 1 0 Eigenvalues --- 0.00115 0.00544 0.00872 0.01869 0.01962 Eigenvalues --- 0.02018 0.02106 0.02127 0.02153 0.02195 Eigenvalues --- 0.02299 0.03916 0.05423 0.07064 0.07575 Eigenvalues --- 0.07854 0.10087 0.10937 0.11852 0.12469 Eigenvalues --- 0.13058 0.15190 0.15976 0.16000 0.16018 Eigenvalues --- 0.16453 0.21372 0.22004 0.22622 0.23970 Eigenvalues --- 0.24564 0.29585 0.33659 0.33679 0.33711 Eigenvalues --- 0.33852 0.35518 0.37031 0.37257 0.37652 Eigenvalues --- 0.39458 0.40199 0.41340 0.41788 0.44960 Eigenvalues --- 0.47193 0.48431 0.49884 0.52191 0.62715 Eigenvalues --- 0.76486 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-1.05799685D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.22403 -0.28889 0.10889 0.10670 -0.15074 Iteration 1 RMS(Cart)= 0.00261489 RMS(Int)= 0.00001769 Iteration 2 RMS(Cart)= 0.00000492 RMS(Int)= 0.00001726 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001726 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63811 0.00002 0.00005 0.00004 0.00009 2.63820 R2 2.64479 -0.00001 -0.00001 -0.00001 -0.00002 2.64477 R3 2.05685 0.00000 0.00001 0.00000 0.00000 2.05685 R4 2.64733 -0.00001 -0.00005 -0.00005 -0.00010 2.64723 R5 2.05886 0.00000 0.00000 -0.00001 -0.00001 2.05885 R6 2.66155 0.00002 0.00004 0.00008 0.00011 2.66166 R7 2.83899 -0.00002 0.00001 -0.00007 -0.00004 2.83895 R8 2.65611 -0.00001 -0.00008 -0.00008 -0.00016 2.65595 R9 2.80380 -0.00004 -0.00006 -0.00010 -0.00017 2.80363 R10 2.63710 0.00002 0.00004 0.00006 0.00010 2.63719 R11 2.05671 0.00001 0.00000 0.00001 0.00000 2.05671 R12 2.05841 0.00000 0.00000 0.00000 0.00000 2.05841 R13 2.70736 0.00004 -0.00008 0.00019 0.00013 2.70749 R14 3.17355 -0.00012 0.00007 -0.00029 -0.00022 3.17332 R15 2.76851 -0.00006 0.00008 -0.00010 -0.00002 2.76849 R16 2.09528 0.00001 -0.00001 -0.00002 -0.00002 2.09526 R17 2.09188 0.00003 0.00003 0.00004 0.00007 2.09195 R18 2.10305 0.00004 0.00001 0.00005 0.00007 2.10311 R19 2.08946 0.00007 0.00005 0.00014 0.00020 2.08965 R20 3.48014 -0.00005 -0.00019 0.00002 -0.00019 3.47996 A1 2.09259 0.00000 0.00005 0.00003 0.00008 2.09267 A2 2.09527 0.00000 -0.00002 0.00000 -0.00003 2.09524 A3 2.09531 -0.00001 -0.00002 -0.00002 -0.00005 2.09526 A4 2.09852 -0.00001 -0.00007 -0.00005 -0.00013 2.09839 A5 2.09143 0.00000 0.00002 0.00000 0.00002 2.09146 A6 2.09323 0.00000 0.00006 0.00004 0.00010 2.09333 A7 2.09511 0.00000 0.00000 0.00001 0.00002 2.09513 A8 2.10648 0.00001 0.00025 0.00020 0.00048 2.10697 A9 2.08091 -0.00001 -0.00025 -0.00022 -0.00050 2.08042 A10 2.08214 0.00001 0.00009 0.00005 0.00015 2.08229 A11 2.10476 -0.00006 -0.00053 -0.00036 -0.00094 2.10383 A12 2.09585 0.00005 0.00045 0.00031 0.00080 2.09664 A13 2.09972 -0.00001 -0.00009 -0.00006 -0.00016 2.09956 A14 2.09362 0.00000 0.00003 0.00002 0.00006 2.09368 A15 2.08981 0.00001 0.00006 0.00004 0.00011 2.08991 A16 2.09810 0.00000 0.00003 0.00002 0.00005 2.09816 A17 2.09281 0.00000 -0.00002 -0.00002 -0.00004 2.09277 A18 2.09227 0.00000 -0.00001 0.00000 -0.00001 2.09226 A19 2.08404 -0.00002 0.00040 -0.00019 0.00017 2.08422 A20 1.90100 0.00003 0.00013 -0.00027 -0.00015 1.90085 A21 1.97765 0.00000 0.00004 0.00013 0.00018 1.97783 A22 1.96485 0.00000 -0.00013 0.00005 -0.00008 1.96476 A23 1.79450 0.00000 -0.00001 0.00014 0.00015 1.79465 A24 1.91554 -0.00002 -0.00010 0.00001 -0.00009 1.91545 A25 1.90233 0.00000 0.00007 -0.00006 0.00001 1.90234 A26 1.91775 0.00000 0.00016 0.00012 0.00030 1.91805 A27 1.96179 -0.00002 0.00021 -0.00001 0.00022 1.96201 A28 1.98123 0.00006 -0.00060 0.00012 -0.00057 1.98066 A29 1.82904 -0.00001 -0.00013 -0.00025 -0.00039 1.82865 A30 1.89457 0.00000 0.00023 0.00020 0.00044 1.89502 A31 1.87206 -0.00004 0.00017 -0.00020 0.00001 1.87206 A32 1.91187 -0.00001 -0.00012 0.00036 0.00027 1.91214 A33 1.77662 0.00000 0.00011 -0.00028 -0.00027 1.77635 A34 1.80184 0.00000 -0.00006 -0.00013 -0.00017 1.80167 D1 -0.01345 0.00000 0.00003 0.00019 0.00022 -0.01322 D2 3.12608 0.00000 0.00013 -0.00020 -0.00007 3.12601 D3 3.13401 0.00001 0.00002 0.00031 0.00032 3.13433 D4 -0.00965 0.00000 0.00012 -0.00009 0.00003 -0.00962 D5 0.01121 0.00000 -0.00022 -0.00007 -0.00029 0.01092 D6 -3.13195 0.00000 -0.00024 0.00003 -0.00020 -3.13215 D7 -3.13624 0.00000 -0.00020 -0.00019 -0.00039 -3.13664 D8 0.00378 0.00000 -0.00022 -0.00009 -0.00030 0.00348 D9 0.00016 0.00000 0.00027 -0.00005 0.00022 0.00038 D10 3.10197 0.00000 0.00039 -0.00014 0.00024 3.10221 D11 -3.13936 0.00000 0.00017 0.00034 0.00051 -3.13885 D12 -0.03755 0.00001 0.00029 0.00025 0.00054 -0.03701 D13 0.01524 0.00000 -0.00039 -0.00020 -0.00059 0.01465 D14 -3.09475 -0.00001 -0.00062 -0.00026 -0.00088 -3.09563 D15 -3.08716 -0.00001 -0.00051 -0.00012 -0.00063 -3.08779 D16 0.08604 -0.00001 -0.00075 -0.00018 -0.00093 0.08511 D17 -2.26413 0.00000 0.00146 0.00090 0.00235 -2.26178 D18 -0.27849 0.00001 0.00155 0.00098 0.00253 -0.27595 D19 1.89034 0.00000 0.00158 0.00104 0.00262 1.89296 D20 0.83800 0.00000 0.00158 0.00081 0.00238 0.84038 D21 2.82365 0.00001 0.00167 0.00090 0.00257 2.82622 D22 -1.29072 0.00001 0.00170 0.00095 0.00265 -1.28806 D23 -0.01751 0.00001 0.00021 0.00032 0.00052 -0.01699 D24 3.13308 0.00000 0.00030 -0.00013 0.00017 3.13325 D25 3.09265 0.00001 0.00042 0.00036 0.00079 3.09343 D26 -0.03995 0.00000 0.00052 -0.00008 0.00044 -0.03951 D27 1.41883 0.00003 -0.00269 -0.00019 -0.00289 1.41595 D28 -2.83486 0.00000 -0.00262 -0.00043 -0.00304 -2.83790 D29 -0.70619 -0.00001 -0.00268 -0.00062 -0.00329 -0.70948 D30 -1.69091 0.00003 -0.00292 -0.00025 -0.00317 -1.69408 D31 0.33858 0.00000 -0.00285 -0.00049 -0.00333 0.33525 D32 2.46725 -0.00002 -0.00291 -0.00067 -0.00358 2.46368 D33 0.00436 0.00000 0.00010 -0.00018 -0.00008 0.00428 D34 -3.13567 0.00000 0.00011 -0.00029 -0.00017 -3.13584 D35 3.13698 0.00000 0.00000 0.00026 0.00026 3.13724 D36 -0.00305 0.00000 0.00001 0.00016 0.00018 -0.00287 D37 -1.10456 -0.00001 0.00183 -0.00088 0.00097 -1.10359 D38 3.07614 -0.00001 0.00173 -0.00098 0.00075 3.07689 D39 1.05377 0.00000 0.00169 -0.00099 0.00071 1.05448 D40 -1.42995 0.00000 -0.00450 0.00029 -0.00420 -1.43415 D41 0.46905 -0.00001 -0.00456 0.00015 -0.00442 0.46463 D42 0.41204 0.00003 0.00487 0.00059 0.00545 0.41750 D43 2.39453 0.00002 0.00476 0.00084 0.00559 2.40012 D44 -1.72584 -0.00001 0.00491 0.00021 0.00512 -1.72072 D45 0.25664 -0.00002 0.00480 0.00046 0.00526 0.26190 D46 2.58987 0.00002 0.00486 0.00050 0.00536 2.59523 D47 -1.71083 0.00001 0.00475 0.00075 0.00549 -1.70533 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.014830 0.001800 NO RMS Displacement 0.002616 0.001200 NO Predicted change in Energy=-2.398283D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.539688 -1.820872 0.097376 2 6 0 -3.148292 -1.787831 -0.011956 3 6 0 -2.474404 -0.561130 -0.070815 4 6 0 -3.199814 0.645095 -0.019322 5 6 0 -4.598726 0.601629 0.109123 6 6 0 -5.262859 -0.624509 0.164374 7 1 0 -5.060825 -2.775658 0.136063 8 1 0 -2.585298 -2.719843 -0.049342 9 1 0 -5.169076 1.527302 0.157786 10 1 0 -6.347736 -0.650224 0.258567 11 8 0 -0.494178 0.391245 0.865415 12 8 0 -0.011764 2.700999 -0.157107 13 6 0 -0.974394 -0.511971 -0.137748 14 6 0 -2.503165 1.949482 -0.139226 15 1 0 -2.305772 2.176344 -1.210748 16 1 0 -3.122756 2.792830 0.218068 17 1 0 -0.490915 -1.469835 0.141711 18 1 0 -0.603487 -0.197830 -1.132340 19 16 0 -0.907823 2.016410 0.778150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396076 0.000000 3 C 2.425002 1.400852 0.000000 4 C 2.808892 2.433483 1.408492 0.000000 5 C 2.423248 2.797845 2.428400 1.405468 0.000000 6 C 1.399553 2.419877 2.799073 2.429360 1.395543 7 H 1.088438 2.157660 3.411232 3.897314 3.408860 8 H 2.156227 1.089498 2.161666 3.420722 3.887310 9 H 3.407352 3.886192 3.416879 2.165098 1.088365 10 H 2.159962 3.406431 3.888333 3.415331 2.156040 11 O 4.674345 3.544358 2.388481 2.857913 4.178941 12 O 6.404231 5.477999 4.088218 3.795971 5.051579 13 C 3.805237 2.523781 1.502307 2.511040 3.799583 14 C 4.291733 3.794719 2.511708 1.483618 2.503949 15 H 4.762279 4.226301 2.970125 2.136242 3.078867 16 H 4.827888 4.586504 3.428244 2.162188 2.644186 17 H 4.064205 2.680744 2.192064 3.440494 4.600667 18 H 4.431720 3.203029 2.181548 2.947922 4.259377 19 S 5.327160 4.485111 3.133469 2.787417 4.008986 6 7 8 9 10 6 C 0.000000 7 H 2.160801 0.000000 8 H 3.406674 2.483088 0.000000 9 H 2.153864 4.304376 4.975646 0.000000 10 H 1.089262 2.487693 4.305121 2.478107 0.000000 11 O 4.925802 5.604953 3.858553 4.862719 5.976376 12 O 6.223853 7.454712 6.001684 5.298547 7.179695 13 C 4.300566 4.679548 2.734506 4.673471 5.389711 14 C 3.785963 5.379996 4.670912 2.715426 4.658051 15 H 4.298849 5.824649 5.039806 3.239237 5.146440 16 H 4.032509 5.896685 5.545262 2.406787 4.717707 17 H 4.846291 4.752819 2.446520 5.555924 5.915046 18 H 4.855231 5.303009 3.385411 5.048278 5.927535 19 S 5.130059 6.373666 5.092225 4.333862 6.080589 11 12 13 14 15 11 O 0.000000 12 O 2.571621 0.000000 13 C 1.432740 3.354133 0.000000 14 C 2.733758 2.602340 2.897566 0.000000 15 H 3.283124 2.578351 3.186053 1.112920 0.000000 16 H 3.618852 3.134878 3.957748 1.105797 1.757564 17 H 1.996842 4.208888 1.108762 3.977412 4.291558 18 H 2.085661 3.115193 1.107010 3.034139 2.922434 19 S 1.679250 1.465022 2.689984 1.841513 2.436299 16 17 18 19 16 H 0.000000 17 H 5.010263 0.000000 18 H 4.136951 1.803850 0.000000 19 S 2.412974 3.568302 2.940315 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 3.168558 0.455522 0.087387 2 6 0 2.060390 1.284225 -0.097665 3 6 0 0.779493 0.731296 -0.223989 4 6 0 0.605192 -0.665087 -0.164137 5 6 0 1.724569 -1.489946 0.040664 6 6 0 2.997658 -0.931506 0.162847 7 1 0 4.163287 0.887870 0.178414 8 1 0 2.192967 2.364732 -0.141649 9 1 0 1.601020 -2.569835 0.096464 10 1 0 3.861152 -1.577568 0.316061 11 8 0 -1.417920 1.211530 0.579499 12 8 0 -3.158203 -0.325523 -0.525997 13 6 0 -0.426468 1.614689 -0.372988 14 6 0 -0.737827 -1.266042 -0.354601 15 1 0 -0.970227 -1.337494 -1.440638 16 1 0 -0.789983 -2.307281 0.014030 17 1 0 -0.233896 2.670816 -0.095743 18 1 0 -0.853471 1.582232 -1.393814 19 16 0 -2.086954 -0.325027 0.473360 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4253757 0.6886245 0.5673582 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 341.1029779463 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: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\exo pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000046 -0.000052 0.000059 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789677362118E-01 A.U. after 13 cycles NFock= 12 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 -0.000015877 0.000013815 -0.000000014 2 6 0.000012776 0.000008789 0.000011273 3 6 0.000026792 -0.000034817 -0.000007149 4 6 -0.000056405 0.000050274 -0.000014185 5 6 0.000014860 0.000000812 0.000005619 6 6 0.000003878 -0.000023032 -0.000000588 7 1 -0.000001140 0.000000931 -0.000001407 8 1 -0.000001168 0.000000108 -0.000003461 9 1 0.000000089 0.000000597 -0.000002587 10 1 0.000000458 -0.000000880 -0.000001569 11 8 0.000019788 0.000050485 0.000007302 12 8 -0.000021637 -0.000032955 0.000045259 13 6 -0.000038770 -0.000021323 0.000010138 14 6 0.000037645 -0.000089542 0.000013774 15 1 -0.000012621 0.000027634 -0.000001601 16 1 -0.000011276 0.000027759 0.000002306 17 1 0.000003912 0.000000250 -0.000006842 18 1 0.000009681 0.000003929 -0.000004361 19 16 0.000029013 0.000017167 -0.000051908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089542 RMS 0.000024301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057526 RMS 0.000010701 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 21 22 23 24 25 26 27 28 29 30 31 32 DE= -2.55D-07 DEPred=-2.40D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.79D-02 DXMaxT set to 2.04D+00 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 0 1 0 Eigenvalues --- 0.00111 0.00568 0.00812 0.01868 0.01965 Eigenvalues --- 0.02017 0.02112 0.02152 0.02155 0.02194 Eigenvalues --- 0.02309 0.03941 0.05303 0.06939 0.07607 Eigenvalues --- 0.07764 0.10010 0.10774 0.11830 0.12462 Eigenvalues --- 0.13269 0.15103 0.15959 0.15999 0.16015 Eigenvalues --- 0.16405 0.21491 0.22003 0.22119 0.22920 Eigenvalues --- 0.24561 0.28037 0.33657 0.33679 0.33714 Eigenvalues --- 0.33853 0.35486 0.36729 0.37284 0.37672 Eigenvalues --- 0.39106 0.40043 0.41416 0.41835 0.44467 Eigenvalues --- 0.46902 0.48437 0.50144 0.52252 0.62641 Eigenvalues --- 0.76336 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-2.25272302D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04492 0.01069 -0.13476 0.07579 0.00336 Iteration 1 RMS(Cart)= 0.00089554 RMS(Int)= 0.00000587 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63820 0.00001 0.00000 0.00001 0.00001 2.63821 R2 2.64477 -0.00002 0.00000 -0.00004 -0.00004 2.64473 R3 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R4 2.64723 -0.00001 0.00003 -0.00003 0.00000 2.64723 R5 2.05885 0.00000 0.00000 0.00000 0.00000 2.05885 R6 2.66166 0.00003 -0.00003 0.00008 0.00006 2.66172 R7 2.83895 0.00000 -0.00003 0.00000 -0.00003 2.83892 R8 2.65595 -0.00001 0.00002 -0.00002 -0.00001 2.65594 R9 2.80363 -0.00001 0.00001 -0.00002 0.00000 2.80363 R10 2.63719 0.00001 -0.00001 0.00002 0.00001 2.63721 R11 2.05671 0.00000 0.00000 0.00000 0.00000 2.05672 R12 2.05841 0.00000 -0.00001 0.00000 0.00000 2.05840 R13 2.70749 0.00002 0.00000 0.00005 0.00005 2.70754 R14 3.17332 -0.00003 -0.00015 0.00000 -0.00015 3.17317 R15 2.76849 -0.00006 -0.00001 -0.00007 -0.00009 2.76840 R16 2.09526 0.00000 0.00001 -0.00001 0.00000 2.09525 R17 2.09195 0.00001 0.00005 0.00001 0.00005 2.09200 R18 2.10311 0.00000 0.00006 -0.00002 0.00004 2.10316 R19 2.08965 0.00003 0.00013 0.00002 0.00016 2.08981 R20 3.47996 0.00000 -0.00017 -0.00001 -0.00018 3.47978 A1 2.09267 0.00000 -0.00001 0.00000 -0.00001 2.09266 A2 2.09524 0.00000 0.00001 0.00000 0.00001 2.09525 A3 2.09526 0.00000 0.00000 0.00000 0.00000 2.09526 A4 2.09839 0.00000 0.00002 0.00001 0.00003 2.09843 A5 2.09146 0.00000 -0.00003 0.00000 -0.00004 2.09142 A6 2.09333 0.00000 0.00001 -0.00001 0.00000 2.09333 A7 2.09513 0.00000 -0.00001 -0.00001 -0.00003 2.09510 A8 2.10697 0.00000 -0.00016 -0.00001 -0.00019 2.10678 A9 2.08042 0.00000 0.00018 0.00003 0.00022 2.08063 A10 2.08229 0.00000 -0.00001 -0.00001 -0.00003 2.08226 A11 2.10383 -0.00002 0.00013 -0.00001 0.00013 2.10395 A12 2.09664 0.00002 -0.00012 0.00003 -0.00010 2.09655 A13 2.09956 0.00000 0.00003 0.00001 0.00004 2.09960 A14 2.09368 0.00000 -0.00002 0.00000 -0.00002 2.09366 A15 2.08991 0.00000 -0.00001 -0.00001 -0.00002 2.08989 A16 2.09816 0.00000 -0.00001 0.00001 -0.00001 2.09815 A17 2.09277 0.00000 0.00000 0.00000 0.00000 2.09278 A18 2.09226 0.00000 0.00001 -0.00001 0.00000 2.09226 A19 2.08422 0.00000 -0.00018 0.00014 -0.00002 2.08420 A20 1.90085 0.00001 0.00006 0.00015 0.00023 1.90108 A21 1.97783 0.00000 -0.00003 0.00000 -0.00003 1.97780 A22 1.96476 0.00000 -0.00006 0.00001 -0.00006 1.96471 A23 1.79465 0.00000 0.00000 0.00001 0.00000 1.79465 A24 1.91545 -0.00001 -0.00002 -0.00009 -0.00012 1.91533 A25 1.90234 0.00000 0.00006 -0.00007 -0.00002 1.90232 A26 1.91805 0.00000 -0.00004 0.00006 0.00001 1.91806 A27 1.96201 0.00000 -0.00019 0.00001 -0.00019 1.96183 A28 1.98066 0.00002 0.00036 0.00010 0.00048 1.98114 A29 1.82865 -0.00001 -0.00003 -0.00018 -0.00021 1.82844 A30 1.89502 0.00000 0.00001 0.00006 0.00006 1.89508 A31 1.87206 -0.00001 -0.00013 -0.00007 -0.00022 1.87185 A32 1.91214 -0.00001 -0.00014 0.00010 -0.00005 1.91209 A33 1.77635 0.00000 0.00013 0.00000 0.00016 1.77652 A34 1.80167 0.00002 -0.00002 0.00016 0.00013 1.80181 D1 -0.01322 0.00000 0.00004 -0.00009 -0.00005 -0.01327 D2 3.12601 0.00000 0.00008 0.00004 0.00012 3.12613 D3 3.13433 0.00000 0.00003 -0.00010 -0.00007 3.13427 D4 -0.00962 0.00000 0.00008 0.00003 0.00010 -0.00952 D5 0.01092 0.00000 -0.00009 0.00003 -0.00006 0.01087 D6 -3.13215 0.00000 -0.00010 0.00001 -0.00008 -3.13223 D7 -3.13664 0.00000 -0.00008 0.00004 -0.00004 -3.13667 D8 0.00348 0.00000 -0.00009 0.00003 -0.00006 0.00341 D9 0.00038 0.00000 0.00007 0.00006 0.00013 0.00051 D10 3.10221 0.00000 0.00024 0.00007 0.00031 3.10252 D11 -3.13885 0.00000 0.00002 -0.00006 -0.00004 -3.13889 D12 -0.03701 0.00000 0.00020 -0.00006 0.00014 -0.03687 D13 0.01465 0.00000 -0.00013 0.00002 -0.00011 0.01454 D14 -3.09563 0.00000 -0.00012 -0.00010 -0.00022 -3.09585 D15 -3.08779 0.00000 -0.00029 0.00002 -0.00028 -3.08807 D16 0.08511 0.00000 -0.00029 -0.00010 -0.00039 0.08472 D17 -2.26178 0.00000 -0.00056 -0.00019 -0.00074 -2.26252 D18 -0.27595 0.00000 -0.00053 -0.00008 -0.00061 -0.27657 D19 1.89296 0.00000 -0.00053 -0.00018 -0.00071 1.89225 D20 0.84038 -0.00001 -0.00039 -0.00018 -0.00057 0.83982 D21 2.82622 0.00000 -0.00036 -0.00008 -0.00044 2.82578 D22 -1.28806 0.00000 -0.00036 -0.00018 -0.00054 -1.28860 D23 -0.01699 0.00000 0.00008 -0.00007 0.00001 -0.01698 D24 3.13325 0.00000 0.00011 -0.00001 0.00010 3.13335 D25 3.09343 0.00000 0.00008 0.00004 0.00012 3.09355 D26 -0.03951 0.00000 0.00011 0.00010 0.00021 -0.03930 D27 1.41595 0.00001 0.00168 0.00029 0.00198 1.41793 D28 -2.83790 0.00000 0.00151 0.00011 0.00161 -2.83629 D29 -0.70948 0.00000 0.00146 0.00010 0.00155 -0.70793 D30 -1.69408 0.00001 0.00168 0.00018 0.00187 -1.69222 D31 0.33525 0.00000 0.00151 0.00000 0.00150 0.33676 D32 2.46368 0.00000 0.00146 -0.00001 0.00144 2.46512 D33 0.00428 0.00000 0.00003 0.00005 0.00008 0.00435 D34 -3.13584 0.00000 0.00004 0.00007 0.00010 -3.13574 D35 3.13724 0.00000 -0.00001 -0.00001 -0.00002 3.13722 D36 -0.00287 0.00000 0.00001 0.00000 0.00001 -0.00286 D37 -1.10359 0.00000 -0.00029 0.00043 0.00013 -1.10346 D38 3.07689 -0.00001 -0.00029 0.00035 0.00006 3.07695 D39 1.05448 0.00000 -0.00034 0.00047 0.00013 1.05461 D40 -1.43415 -0.00002 0.00131 -0.00059 0.00072 -1.43344 D41 0.46463 0.00000 0.00129 -0.00038 0.00092 0.46555 D42 0.41750 0.00000 -0.00176 0.00013 -0.00163 0.41586 D43 2.40012 0.00000 -0.00187 0.00029 -0.00158 2.39854 D44 -1.72072 -0.00001 -0.00195 -0.00006 -0.00202 -1.72274 D45 0.26190 -0.00002 -0.00207 0.00009 -0.00197 0.25993 D46 2.59523 0.00001 -0.00186 0.00016 -0.00170 2.59353 D47 -1.70533 0.00000 -0.00197 0.00031 -0.00165 -1.70699 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.004425 0.001800 NO RMS Displacement 0.000896 0.001200 YES Predicted change in Energy=-4.594336D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.539651 -1.820872 0.097087 2 6 0 -3.148214 -1.787770 -0.011774 3 6 0 -2.474321 -0.561061 -0.070449 4 6 0 -3.199800 0.645164 -0.019085 5 6 0 -4.598747 0.601607 0.108909 6 6 0 -5.262875 -0.624555 0.163854 7 1 0 -5.060766 -2.775676 0.135567 8 1 0 -2.585210 -2.719777 -0.049096 9 1 0 -5.169158 1.527256 0.157374 10 1 0 -6.347788 -0.650305 0.257599 11 8 0 -0.493740 0.391561 0.865294 12 8 0 -0.011615 2.700226 -0.159449 13 6 0 -0.974311 -0.512175 -0.137267 14 6 0 -2.503303 1.949674 -0.138501 15 1 0 -2.307323 2.177713 -1.210056 16 1 0 -3.122749 2.792613 0.220260 17 1 0 -0.491045 -1.469988 0.142728 18 1 0 -0.603309 -0.198680 -1.132059 19 16 0 -0.907050 2.016677 0.777091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396081 0.000000 3 C 2.425031 1.400853 0.000000 4 C 2.808919 2.433491 1.408523 0.000000 5 C 2.423228 2.797808 2.428405 1.405464 0.000000 6 C 1.399531 2.419857 2.799100 2.429389 1.395549 7 H 1.088436 2.157666 3.411255 3.897340 3.408844 8 H 2.156210 1.089497 2.161668 3.420738 3.887273 9 H 3.407326 3.886157 3.416887 2.165085 1.088367 10 H 2.159943 3.406415 3.888358 3.415351 2.156047 11 O 4.674869 3.544710 2.388683 2.858182 4.179392 12 O 6.403846 5.477424 4.087645 3.795723 5.051534 13 C 3.805161 2.523636 1.502293 2.511215 3.799690 14 C 4.291763 3.794793 2.511825 1.483616 2.503873 15 H 4.762414 4.227059 2.971107 2.136267 3.078051 16 H 4.827735 4.586327 3.428134 2.162120 2.644140 17 H 4.064039 2.680560 2.192026 3.440553 4.600637 18 H 4.431376 3.202622 2.181519 2.948313 4.259575 19 S 5.327755 4.485413 3.133591 2.787767 4.009677 6 7 8 9 10 6 C 0.000000 7 H 2.160781 0.000000 8 H 3.406640 2.483063 0.000000 9 H 2.153860 4.304352 4.975611 0.000000 10 H 1.089260 2.487674 4.305087 2.478101 0.000000 11 O 4.926374 5.605500 3.858858 4.863177 5.977011 12 O 6.223699 7.454292 6.001000 5.298725 7.179629 13 C 4.300591 4.679421 2.734277 4.673631 5.389736 14 C 3.785936 5.380025 4.671025 2.715283 4.657988 15 H 4.298328 5.824793 5.040879 3.237755 5.145586 16 H 4.032413 5.896518 5.545083 2.406838 4.717621 17 H 4.846190 4.752602 2.446282 5.555936 5.914940 18 H 4.855133 5.302519 3.384770 5.048610 5.927407 19 S 5.130826 6.374289 5.092425 4.334644 6.081471 11 12 13 14 15 11 O 0.000000 12 O 2.571473 0.000000 13 C 1.432766 3.353625 0.000000 14 C 2.733801 2.602360 2.898020 0.000000 15 H 3.284281 2.578192 3.187993 1.112942 0.000000 16 H 3.618399 3.135582 3.957934 1.105879 1.757506 17 H 1.996866 4.208545 1.108760 3.977733 4.293555 18 H 2.085620 3.114439 1.107038 3.035220 2.925234 19 S 1.679168 1.464975 2.689920 1.841418 2.436278 16 17 18 19 16 H 0.000000 17 H 5.010154 0.000000 18 H 4.138137 1.803860 0.000000 19 S 2.412770 3.568236 2.940224 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 3.168650 0.455784 0.086807 2 6 0 2.060269 1.284324 -0.097737 3 6 0 0.779388 0.731241 -0.223561 4 6 0 0.605302 -0.665194 -0.163556 5 6 0 1.724908 -1.489858 0.040754 6 6 0 2.997989 -0.931248 0.162315 7 1 0 4.163357 0.888275 0.177381 8 1 0 2.192713 2.364840 -0.141871 9 1 0 1.601552 -2.569770 0.096572 10 1 0 3.861651 -1.577195 0.315053 11 8 0 -1.418341 1.211409 0.579704 12 8 0 -3.157629 -0.325367 -0.527396 13 6 0 -0.426528 1.614700 -0.372389 14 6 0 -0.737672 -1.266505 -0.353195 15 1 0 -0.969860 -1.339971 -1.439165 16 1 0 -0.789606 -2.307252 0.017098 17 1 0 -0.233912 2.670732 -0.094819 18 1 0 -0.853368 1.582584 -1.393325 19 16 0 -2.087413 -0.325003 0.472999 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254045 0.6885804 0.5673108 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 341.1002384718 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: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\exo pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000030 0.000020 -0.000032 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789677986770E-01 A.U. after 12 cycles NFock= 11 Conv=0.83D-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 -0.000009091 0.000004684 0.000002274 2 6 0.000005662 0.000007625 -0.000002272 3 6 0.000011124 -0.000014031 0.000002187 4 6 -0.000013325 0.000016729 0.000000886 5 6 0.000011169 0.000002634 -0.000001054 6 6 0.000000760 -0.000010479 -0.000000773 7 1 -0.000000263 -0.000000730 -0.000000965 8 1 0.000000455 -0.000000611 0.000001113 9 1 -0.000000448 -0.000000163 0.000000510 10 1 -0.000000789 0.000000668 0.000000611 11 8 -0.000002324 0.000007521 -0.000002169 12 8 -0.000000385 -0.000007430 0.000008890 13 6 -0.000020619 0.000005401 0.000002565 14 6 -0.000004718 -0.000035997 -0.000007283 15 1 -0.000004426 0.000009955 0.000003157 16 1 -0.000001110 0.000007825 -0.000002954 17 1 0.000005841 0.000001301 -0.000003498 18 1 0.000005013 0.000000327 0.000001475 19 16 0.000017475 0.000004772 -0.000002701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035997 RMS 0.000008252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013123 RMS 0.000003740 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 21 22 23 24 25 26 27 28 29 30 31 32 33 DE= -6.25D-08 DEPred=-4.59D-08 R= 1.36D+00 Trust test= 1.36D+00 RLast= 6.36D-03 DXMaxT set to 2.04D+00 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 0 1 0 Eigenvalues --- 0.00110 0.00619 0.00890 0.01857 0.01970 Eigenvalues --- 0.02015 0.02114 0.02152 0.02182 0.02196 Eigenvalues --- 0.02310 0.03956 0.04969 0.06668 0.07327 Eigenvalues --- 0.07729 0.09840 0.10623 0.11790 0.12455 Eigenvalues --- 0.12941 0.15156 0.15942 0.15994 0.16015 Eigenvalues --- 0.16364 0.20349 0.21307 0.22003 0.22722 Eigenvalues --- 0.24513 0.28179 0.33656 0.33682 0.33727 Eigenvalues --- 0.33850 0.35884 0.36388 0.37258 0.37704 Eigenvalues --- 0.38847 0.40036 0.41548 0.41813 0.44233 Eigenvalues --- 0.46556 0.48419 0.49761 0.52293 0.62662 Eigenvalues --- 0.70340 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-3.32168235D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.08698 0.03841 -0.14023 0.00364 0.01120 Iteration 1 RMS(Cart)= 0.00007991 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63821 0.00001 0.00000 0.00002 0.00002 2.63823 R2 2.64473 -0.00001 0.00000 -0.00002 -0.00002 2.64471 R3 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R4 2.64723 -0.00001 0.00000 -0.00002 -0.00002 2.64721 R5 2.05885 0.00000 0.00000 0.00000 0.00000 2.05885 R6 2.66172 0.00001 0.00002 0.00002 0.00003 2.66175 R7 2.83892 -0.00001 -0.00002 -0.00001 -0.00003 2.83889 R8 2.65594 -0.00001 -0.00001 -0.00002 -0.00003 2.65591 R9 2.80363 -0.00001 -0.00002 0.00000 -0.00002 2.80360 R10 2.63721 0.00001 0.00001 0.00001 0.00002 2.63723 R11 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R12 2.05840 0.00000 0.00000 0.00000 0.00000 2.05841 R13 2.70754 0.00000 0.00003 -0.00002 0.00002 2.70755 R14 3.17317 -0.00001 -0.00007 0.00004 -0.00003 3.17314 R15 2.76840 -0.00001 -0.00003 0.00001 -0.00003 2.76837 R16 2.09525 0.00000 0.00001 -0.00001 0.00000 2.09525 R17 2.09200 0.00000 0.00001 0.00000 0.00001 2.09201 R18 2.10316 0.00000 0.00002 -0.00002 0.00000 2.10316 R19 2.08981 0.00001 0.00004 0.00000 0.00004 2.08985 R20 3.47978 0.00001 0.00001 0.00000 0.00001 3.47979 A1 2.09266 0.00000 0.00001 -0.00001 0.00000 2.09266 A2 2.09525 0.00000 0.00001 -0.00001 0.00000 2.09525 A3 2.09526 0.00000 -0.00001 0.00001 0.00000 2.09527 A4 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A5 2.09142 0.00000 0.00000 0.00000 0.00000 2.09142 A6 2.09333 0.00000 0.00001 0.00000 0.00000 2.09334 A7 2.09510 0.00000 -0.00001 0.00000 0.00000 2.09510 A8 2.10678 0.00000 0.00000 0.00004 0.00004 2.10682 A9 2.08063 0.00000 0.00001 -0.00004 -0.00004 2.08060 A10 2.08226 0.00000 0.00001 -0.00001 0.00000 2.08226 A11 2.10395 -0.00001 -0.00007 0.00001 -0.00006 2.10390 A12 2.09655 0.00001 0.00006 0.00000 0.00006 2.09660 A13 2.09960 0.00000 -0.00001 0.00001 0.00000 2.09960 A14 2.09366 0.00000 -0.00001 0.00001 0.00000 2.09367 A15 2.08989 0.00000 0.00001 -0.00002 0.00000 2.08989 A16 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A17 2.09278 0.00000 -0.00001 0.00001 0.00000 2.09278 A18 2.09226 0.00000 0.00001 -0.00001 -0.00001 2.09225 A19 2.08420 0.00000 -0.00004 -0.00004 -0.00007 2.08413 A20 1.90108 0.00000 0.00000 -0.00003 -0.00003 1.90105 A21 1.97780 0.00000 0.00002 0.00005 0.00006 1.97786 A22 1.96471 0.00000 0.00002 0.00003 0.00005 1.96475 A23 1.79465 0.00000 0.00001 -0.00001 0.00000 1.79465 A24 1.91533 0.00000 -0.00002 -0.00002 -0.00003 1.91530 A25 1.90232 0.00000 -0.00002 -0.00003 -0.00005 1.90227 A26 1.91806 0.00000 0.00001 0.00004 0.00005 1.91811 A27 1.96183 0.00000 -0.00001 0.00001 0.00000 1.96183 A28 1.98114 0.00000 0.00005 0.00000 0.00005 1.98120 A29 1.82844 -0.00001 -0.00005 -0.00006 -0.00011 1.82833 A30 1.89508 0.00000 0.00003 0.00001 0.00004 1.89512 A31 1.87185 0.00000 -0.00005 0.00000 -0.00005 1.87180 A32 1.91209 0.00000 0.00002 -0.00008 -0.00006 1.91203 A33 1.77652 -0.00001 -0.00004 -0.00002 -0.00005 1.77647 A34 1.80181 0.00001 0.00002 0.00005 0.00007 1.80188 D1 -0.01327 0.00000 0.00001 -0.00002 -0.00001 -0.01328 D2 3.12613 0.00000 -0.00002 0.00000 -0.00002 3.12611 D3 3.13427 0.00000 0.00002 -0.00004 -0.00002 3.13424 D4 -0.00952 0.00000 -0.00001 -0.00002 -0.00003 -0.00955 D5 0.01087 0.00000 0.00002 -0.00001 0.00000 0.01087 D6 -3.13223 0.00000 0.00003 -0.00001 0.00001 -3.13222 D7 -3.13667 0.00000 0.00001 0.00001 0.00002 -3.13665 D8 0.00341 0.00000 0.00002 0.00001 0.00003 0.00344 D9 0.00051 0.00000 -0.00003 0.00003 0.00000 0.00050 D10 3.10252 0.00000 -0.00004 0.00004 0.00000 3.10252 D11 -3.13889 0.00000 0.00000 0.00001 0.00001 -3.13888 D12 -0.03687 0.00000 -0.00001 0.00002 0.00001 -0.03686 D13 0.01454 0.00000 0.00003 -0.00001 0.00002 0.01456 D14 -3.09585 0.00000 0.00003 -0.00003 0.00000 -3.09585 D15 -3.08807 0.00000 0.00004 -0.00003 0.00001 -3.08805 D16 0.08472 0.00000 0.00004 -0.00005 -0.00001 0.08472 D17 -2.26252 0.00000 0.00001 0.00010 0.00011 -2.26241 D18 -0.27657 0.00000 0.00003 0.00010 0.00013 -0.27644 D19 1.89225 0.00000 0.00002 0.00012 0.00014 1.89239 D20 0.83982 0.00000 0.00000 0.00011 0.00011 0.83993 D21 2.82578 0.00000 0.00002 0.00011 0.00013 2.82591 D22 -1.28860 0.00000 0.00001 0.00013 0.00015 -1.28845 D23 -0.01698 0.00000 -0.00001 -0.00002 -0.00002 -0.01700 D24 3.13335 0.00000 -0.00004 0.00002 -0.00002 3.13333 D25 3.09355 0.00000 -0.00001 0.00001 -0.00001 3.09355 D26 -0.03930 0.00000 -0.00005 0.00005 0.00000 -0.03930 D27 1.41793 0.00000 0.00006 0.00004 0.00010 1.41802 D28 -2.83629 0.00000 0.00000 -0.00001 -0.00001 -2.83629 D29 -0.70793 0.00000 -0.00003 0.00000 -0.00003 -0.70795 D30 -1.69222 0.00000 0.00006 0.00002 0.00008 -1.69214 D31 0.33676 0.00000 0.00000 -0.00003 -0.00003 0.33673 D32 2.46512 0.00000 -0.00002 -0.00002 -0.00004 2.46507 D33 0.00435 0.00000 -0.00002 0.00003 0.00001 0.00436 D34 -3.13574 0.00000 -0.00003 0.00003 0.00000 -3.13573 D35 3.13722 0.00000 0.00002 -0.00001 0.00001 3.13723 D36 -0.00286 0.00000 0.00001 -0.00001 0.00000 -0.00286 D37 -1.10346 -0.00001 -0.00010 -0.00013 -0.00023 -1.10369 D38 3.07695 -0.00001 -0.00012 -0.00017 -0.00029 3.07666 D39 1.05461 0.00000 -0.00010 -0.00012 -0.00022 1.05439 D40 -1.43344 -0.00001 0.00009 0.00005 0.00014 -1.43329 D41 0.46555 0.00000 0.00011 0.00007 0.00018 0.46573 D42 0.41586 0.00000 -0.00004 -0.00002 -0.00005 0.41581 D43 2.39854 0.00000 -0.00002 -0.00009 -0.00011 2.39843 D44 -1.72274 0.00000 -0.00011 -0.00007 -0.00018 -1.72292 D45 0.25993 -0.00001 -0.00009 -0.00014 -0.00024 0.25970 D46 2.59353 0.00000 -0.00005 0.00000 -0.00005 2.59348 D47 -1.70699 0.00000 -0.00003 -0.00008 -0.00010 -1.70709 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000394 0.001800 YES RMS Displacement 0.000080 0.001200 YES Predicted change in Energy=-5.954227D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3961 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0884 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4009 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0895 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4085 -DE/DX = 0.0 ! ! R7 R(3,13) 1.5023 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4055 -DE/DX = 0.0 ! ! R9 R(4,14) 1.4836 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3955 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0884 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0893 -DE/DX = 0.0 ! ! R13 R(11,13) 1.4328 -DE/DX = 0.0 ! ! R14 R(11,19) 1.6792 -DE/DX = 0.0 ! ! R15 R(12,19) 1.465 -DE/DX = 0.0 ! ! R16 R(13,17) 1.1088 -DE/DX = 0.0 ! ! R17 R(13,18) 1.107 -DE/DX = 0.0 ! ! R18 R(14,15) 1.1129 -DE/DX = 0.0 ! ! R19 R(14,16) 1.1059 -DE/DX = 0.0 ! ! R20 R(14,19) 1.8414 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9005 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.0488 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.0498 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.231 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8298 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.9391 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0406 -DE/DX = 0.0 ! ! A8 A(2,3,13) 120.7095 -DE/DX = 0.0 ! ! A9 A(4,3,13) 119.2116 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.3048 -DE/DX = 0.0 ! ! A11 A(3,4,14) 120.5477 -DE/DX = 0.0 ! ! A12 A(5,4,14) 120.1232 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.298 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.958 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.7421 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.215 -DE/DX = 0.0 ! ! A17 A(1,6,10) 119.9073 -DE/DX = 0.0 ! ! A18 A(5,6,10) 119.8777 -DE/DX = 0.0 ! ! A19 A(13,11,19) 119.4158 -DE/DX = 0.0 ! ! A20 A(3,13,11) 108.9237 -DE/DX = 0.0 ! ! A21 A(3,13,17) 113.3194 -DE/DX = 0.0 ! ! A22 A(3,13,18) 112.5695 -DE/DX = 0.0 ! ! A23 A(11,13,17) 102.826 -DE/DX = 0.0 ! ! A24 A(11,13,18) 109.7404 -DE/DX = 0.0 ! ! A25 A(17,13,18) 108.995 -DE/DX = 0.0 ! ! A26 A(4,14,15) 109.8968 -DE/DX = 0.0 ! ! A27 A(4,14,16) 112.4044 -DE/DX = 0.0 ! ! A28 A(4,14,19) 113.5112 -DE/DX = 0.0 ! ! A29 A(15,14,16) 104.762 -DE/DX = 0.0 ! ! A30 A(15,14,19) 108.58 -DE/DX = 0.0 ! ! A31 A(16,14,19) 107.2489 -DE/DX = 0.0 ! ! A32 A(11,19,12) 109.5547 -DE/DX = 0.0 ! ! A33 A(11,19,14) 101.7869 -DE/DX = 0.0 ! ! A34 A(12,19,14) 103.2359 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.7604 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.114 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.5802 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.5454 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.6226 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.4637 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.7181 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.1957 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0291 -DE/DX = 0.0 ! ! D10 D(1,2,3,13) 177.7616 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.8452 -DE/DX = 0.0 ! ! D12 D(8,2,3,13) -2.1127 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8333 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) -177.3793 -DE/DX = 0.0 ! ! D15 D(13,3,4,5) -176.9331 -DE/DX = 0.0 ! ! D16 D(13,3,4,14) 4.8543 -DE/DX = 0.0 ! ! D17 D(2,3,13,11) -129.6331 -DE/DX = 0.0 ! ! D18 D(2,3,13,17) -15.8461 -DE/DX = 0.0 ! ! D19 D(2,3,13,18) 108.4177 -DE/DX = 0.0 ! ! D20 D(4,3,13,11) 48.118 -DE/DX = 0.0 ! ! D21 D(4,3,13,17) 161.905 -DE/DX = 0.0 ! ! D22 D(4,3,13,18) -73.8312 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.9728 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) 179.5279 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 177.2475 -DE/DX = 0.0 ! ! D26 D(14,4,5,9) -2.2518 -DE/DX = 0.0 ! ! D27 D(3,4,14,15) 81.2412 -DE/DX = 0.0 ! ! D28 D(3,4,14,16) -162.5072 -DE/DX = 0.0 ! ! D29 D(3,4,14,19) -40.5611 -DE/DX = 0.0 ! ! D30 D(5,4,14,15) -96.9568 -DE/DX = 0.0 ! ! D31 D(5,4,14,16) 19.2948 -DE/DX = 0.0 ! ! D32 D(5,4,14,19) 141.2409 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.2493 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -179.6644 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.7497 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.1641 -DE/DX = 0.0 ! ! D37 D(19,11,13,3) -63.2236 -DE/DX = 0.0 ! ! D38 D(19,11,13,17) 176.2963 -DE/DX = 0.0 ! ! D39 D(19,11,13,18) 60.4247 -DE/DX = 0.0 ! ! D40 D(13,11,19,12) -82.1298 -DE/DX = 0.0 ! ! D41 D(13,11,19,14) 26.674 -DE/DX = 0.0 ! ! D42 D(4,14,19,11) 23.8272 -DE/DX = 0.0 ! ! D43 D(4,14,19,12) 137.426 -DE/DX = 0.0 ! ! D44 D(15,14,19,11) -98.7058 -DE/DX = 0.0 ! ! D45 D(15,14,19,12) 14.893 -DE/DX = 0.0 ! ! D46 D(16,14,19,11) 148.5981 -DE/DX = 0.0 ! ! D47 D(16,14,19,12) -97.8032 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.539651 -1.820872 0.097087 2 6 0 -3.148214 -1.787770 -0.011774 3 6 0 -2.474321 -0.561061 -0.070449 4 6 0 -3.199800 0.645164 -0.019085 5 6 0 -4.598747 0.601607 0.108909 6 6 0 -5.262875 -0.624555 0.163854 7 1 0 -5.060766 -2.775676 0.135567 8 1 0 -2.585210 -2.719777 -0.049096 9 1 0 -5.169158 1.527256 0.157374 10 1 0 -6.347788 -0.650305 0.257599 11 8 0 -0.493740 0.391561 0.865294 12 8 0 -0.011615 2.700226 -0.159449 13 6 0 -0.974311 -0.512175 -0.137267 14 6 0 -2.503303 1.949674 -0.138501 15 1 0 -2.307323 2.177713 -1.210056 16 1 0 -3.122749 2.792613 0.220260 17 1 0 -0.491045 -1.469988 0.142728 18 1 0 -0.603309 -0.198680 -1.132059 19 16 0 -0.907050 2.016677 0.777091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396081 0.000000 3 C 2.425031 1.400853 0.000000 4 C 2.808919 2.433491 1.408523 0.000000 5 C 2.423228 2.797808 2.428405 1.405464 0.000000 6 C 1.399531 2.419857 2.799100 2.429389 1.395549 7 H 1.088436 2.157666 3.411255 3.897340 3.408844 8 H 2.156210 1.089497 2.161668 3.420738 3.887273 9 H 3.407326 3.886157 3.416887 2.165085 1.088367 10 H 2.159943 3.406415 3.888358 3.415351 2.156047 11 O 4.674869 3.544710 2.388683 2.858182 4.179392 12 O 6.403846 5.477424 4.087645 3.795723 5.051534 13 C 3.805161 2.523636 1.502293 2.511215 3.799690 14 C 4.291763 3.794793 2.511825 1.483616 2.503873 15 H 4.762414 4.227059 2.971107 2.136267 3.078051 16 H 4.827735 4.586327 3.428134 2.162120 2.644140 17 H 4.064039 2.680560 2.192026 3.440553 4.600637 18 H 4.431376 3.202622 2.181519 2.948313 4.259575 19 S 5.327755 4.485413 3.133591 2.787767 4.009677 6 7 8 9 10 6 C 0.000000 7 H 2.160781 0.000000 8 H 3.406640 2.483063 0.000000 9 H 2.153860 4.304352 4.975611 0.000000 10 H 1.089260 2.487674 4.305087 2.478101 0.000000 11 O 4.926374 5.605500 3.858858 4.863177 5.977011 12 O 6.223699 7.454292 6.001000 5.298725 7.179629 13 C 4.300591 4.679421 2.734277 4.673631 5.389736 14 C 3.785936 5.380025 4.671025 2.715283 4.657988 15 H 4.298328 5.824793 5.040879 3.237755 5.145586 16 H 4.032413 5.896518 5.545083 2.406838 4.717621 17 H 4.846190 4.752602 2.446282 5.555936 5.914940 18 H 4.855133 5.302519 3.384770 5.048610 5.927407 19 S 5.130826 6.374289 5.092425 4.334644 6.081471 11 12 13 14 15 11 O 0.000000 12 O 2.571473 0.000000 13 C 1.432766 3.353625 0.000000 14 C 2.733801 2.602360 2.898020 0.000000 15 H 3.284281 2.578192 3.187993 1.112942 0.000000 16 H 3.618399 3.135582 3.957934 1.105879 1.757506 17 H 1.996866 4.208545 1.108760 3.977733 4.293555 18 H 2.085620 3.114439 1.107038 3.035220 2.925234 19 S 1.679168 1.464975 2.689920 1.841418 2.436278 16 17 18 19 16 H 0.000000 17 H 5.010154 0.000000 18 H 4.138137 1.803860 0.000000 19 S 2.412770 3.568236 2.940224 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 3.168650 0.455784 0.086807 2 6 0 2.060269 1.284324 -0.097737 3 6 0 0.779388 0.731241 -0.223561 4 6 0 0.605302 -0.665194 -0.163556 5 6 0 1.724908 -1.489858 0.040754 6 6 0 2.997989 -0.931248 0.162315 7 1 0 4.163357 0.888275 0.177381 8 1 0 2.192713 2.364840 -0.141871 9 1 0 1.601552 -2.569770 0.096572 10 1 0 3.861651 -1.577195 0.315053 11 8 0 -1.418341 1.211409 0.579704 12 8 0 -3.157629 -0.325367 -0.527396 13 6 0 -0.426528 1.614700 -0.372389 14 6 0 -0.737672 -1.266505 -0.353195 15 1 0 -0.969860 -1.339971 -1.439165 16 1 0 -0.789606 -2.307252 0.017098 17 1 0 -0.233912 2.670732 -0.094819 18 1 0 -0.853368 1.582584 -1.393325 19 16 0 -2.087413 -0.325003 0.472999 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254045 0.6885804 0.5673108 ********************************************************************** 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 -- -1.16075 -1.11125 -1.07100 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91674 -0.87001 -0.80694 -0.78788 -0.71639 Alpha occ. eigenvalues -- -0.65333 -0.62093 -0.60932 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54423 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47522 -0.46836 -0.45467 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01078 0.03007 0.04474 Alpha virt. eigenvalues -- 0.08389 0.11189 0.12387 0.13384 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17405 0.17636 0.18300 Alpha virt. eigenvalues -- 0.19065 0.19571 0.19953 0.20469 0.20768 Alpha virt. eigenvalues -- 0.20973 0.21365 0.21552 0.21825 0.22187 Alpha virt. eigenvalues -- 0.22960 0.23362 0.26549 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16075 -1.11125 -1.07100 -1.00381 -0.98288 1 1 C 1S 0.02685 0.30639 -0.20262 -0.33283 0.12033 2 1PX -0.01672 -0.11472 0.04470 0.04997 0.05323 3 1PY -0.00480 -0.04466 0.04222 -0.01899 -0.15163 4 1PZ -0.00146 -0.01056 0.00320 0.00641 0.01722 5 2 C 1S 0.04608 0.33291 -0.11000 -0.30109 -0.25340 6 1PX -0.02293 -0.03503 -0.06221 -0.06711 0.15212 7 1PY -0.01833 -0.11933 0.06337 0.03182 -0.03080 8 1PZ -0.00045 0.00343 -0.00728 -0.01174 0.02352 9 3 C 1S 0.13609 0.38618 0.06607 -0.01068 -0.39828 10 1PX -0.04637 0.06546 -0.14801 -0.11089 0.00912 11 1PY -0.02673 -0.06333 0.06626 -0.16875 -0.10191 12 1PZ 0.00315 0.01562 -0.00183 -0.01144 0.01944 13 4 C 1S 0.15799 0.36639 -0.05447 0.40559 -0.04529 14 1PX -0.04853 0.09681 -0.08980 -0.10181 0.07738 15 1PY 0.02177 0.06032 0.05206 -0.11164 -0.16548 16 1PZ -0.00247 0.00853 -0.00770 -0.01290 0.02784 17 5 C 1S 0.05809 0.32380 -0.18363 0.18944 0.29217 18 1PX -0.02542 0.00045 -0.03879 -0.16875 0.10619 19 1PY 0.02356 0.12509 -0.04904 -0.00471 0.00591 20 1PZ -0.00426 -0.00907 0.00016 -0.02321 0.01415 21 6 C 1S 0.02881 0.30696 -0.21955 -0.15098 0.36054 22 1PX -0.01698 -0.09889 0.04657 -0.06041 -0.04432 23 1PY 0.00712 0.06949 -0.03945 -0.11448 -0.02418 24 1PZ -0.00255 -0.01733 0.00894 -0.00023 -0.00383 25 7 H 1S 0.00538 0.08615 -0.06563 -0.13328 0.04945 26 8 H 1S 0.01369 0.09940 -0.02195 -0.12625 -0.12387 27 9 H 1S 0.01995 0.09407 -0.05956 0.10091 0.12472 28 10 H 1S 0.00604 0.08676 -0.07203 -0.05849 0.15378 29 11 O 1S 0.32445 0.07913 0.59713 -0.20637 0.41896 30 1PX 0.00071 0.07351 0.13747 -0.01272 -0.07838 31 1PY -0.12126 0.02228 -0.00706 -0.02891 -0.08756 32 1PZ -0.09590 -0.03307 -0.14161 0.03828 0.01340 33 12 O 1S 0.47029 -0.24418 -0.33613 -0.18704 -0.13303 34 1PX 0.21761 -0.08183 -0.08825 -0.02089 -0.01675 35 1PY 0.00878 0.00105 0.02102 -0.02020 0.02143 36 1PZ 0.16650 -0.07856 -0.09283 -0.04594 -0.01481 37 13 C 1S 0.16107 0.18112 0.35703 -0.09943 -0.26647 38 1PX -0.04582 0.04943 -0.10913 0.02860 -0.18795 39 1PY -0.07157 -0.05000 -0.06430 -0.03239 0.00294 40 1PZ 0.03865 0.02531 0.10941 -0.04076 0.06856 41 14 C 1S 0.23192 0.08727 -0.01225 0.44145 -0.02785 42 1PX -0.04993 0.09982 0.01380 0.11242 -0.00169 43 1PY 0.07260 0.02398 0.02893 0.01409 -0.02587 44 1PZ 0.02521 0.00377 0.00258 0.01310 0.01613 45 15 H 1S 0.09761 0.02876 -0.01009 0.17638 -0.02083 46 16 H 1S 0.07888 0.03201 -0.02008 0.19529 0.00351 47 17 H 1S 0.04341 0.06848 0.13036 -0.06315 -0.12686 48 18 H 1S 0.07070 0.06274 0.13007 -0.02909 -0.11222 49 19 S 1S 0.57419 -0.15244 -0.08839 0.02183 0.06608 50 1PX -0.05121 0.11357 0.18562 0.14060 0.07113 51 1PY 0.06725 0.00457 0.12776 -0.09944 0.12194 52 1PZ -0.23577 0.07902 0.09885 0.00699 0.05452 53 1D 0 -0.00365 -0.00591 -0.01743 -0.00589 -0.01520 54 1D+1 0.04777 -0.02847 -0.03677 -0.02840 -0.00842 55 1D-1 0.00691 -0.00252 -0.00421 0.00691 0.00312 56 1D+2 0.02412 -0.01125 -0.02689 -0.00096 -0.02387 57 1D-2 0.00738 -0.00015 0.01540 -0.01637 0.01550 6 7 8 9 10 O O O O O Eigenvalues -- -0.91674 -0.87001 -0.80694 -0.78788 -0.71639 1 1 C 1S -0.28160 0.24811 -0.14398 -0.21357 0.20146 2 1PX 0.03765 0.12612 0.02552 -0.12820 0.07099 3 1PY -0.14868 -0.12471 -0.20587 0.14112 0.16123 4 1PZ 0.01415 0.02346 0.01596 -0.02448 -0.00485 5 2 C 1S -0.28703 -0.14610 -0.15197 0.30061 -0.08862 6 1PX -0.13720 0.12517 -0.20319 -0.07314 0.25778 7 1PY 0.02351 0.02718 -0.04597 0.17446 -0.01068 8 1PZ -0.01764 0.01253 -0.02569 -0.01943 0.02300 9 3 C 1S 0.05681 -0.17348 0.25409 -0.09596 -0.17861 10 1PX -0.13360 -0.18466 -0.06771 0.15520 -0.13896 11 1PY 0.02208 0.13590 -0.00426 0.31347 -0.07397 12 1PZ -0.01783 -0.03738 -0.02035 0.00034 -0.03974 13 4 C 1S 0.03801 -0.19601 -0.10113 -0.27452 0.12797 14 1PX 0.16200 -0.19738 -0.00126 0.07479 0.12840 15 1PY -0.00849 -0.07626 0.25827 -0.21598 -0.11419 16 1PZ 0.01759 -0.03066 0.00461 0.03356 0.04563 17 5 C 1S 0.32379 -0.12599 -0.09555 0.30201 0.15644 18 1PX 0.07455 0.14317 0.21460 0.09920 -0.21976 19 1PY -0.00019 -0.05845 0.04707 -0.17915 0.00722 20 1PZ 0.00821 0.02000 0.03029 0.02775 -0.02225 21 6 C 1S 0.17636 0.28049 0.23757 -0.01772 -0.21939 22 1PX -0.10663 0.14616 0.04375 -0.16230 -0.08420 23 1PY -0.16705 0.07090 -0.06225 -0.24046 0.11834 24 1PZ -0.00228 0.01265 0.01121 -0.00257 -0.01726 25 7 H 1S -0.13970 0.15051 -0.09794 -0.13271 0.17187 26 8 H 1S -0.12455 -0.03933 -0.11004 0.23384 -0.02782 27 9 H 1S 0.14142 -0.02960 -0.08510 0.23683 0.07998 28 10 H 1S 0.08698 0.16957 0.14884 0.00052 -0.18705 29 11 O 1S -0.08166 -0.24100 -0.18901 -0.03717 -0.21663 30 1PX 0.12560 0.14566 -0.12041 -0.04656 -0.07205 31 1PY 0.17252 0.12115 -0.27938 -0.04145 -0.12832 32 1PZ -0.09064 -0.11303 0.06064 0.01227 -0.11144 33 12 O 1S 0.31411 -0.07832 -0.33251 -0.20449 -0.23218 34 1PX -0.00810 0.01852 0.07706 0.05532 0.09311 35 1PY 0.00212 -0.04315 0.02073 -0.01351 0.04743 36 1PZ 0.02554 -0.02752 0.05328 0.03204 0.10495 37 13 C 1S 0.31059 0.33306 -0.01348 0.07123 0.21298 38 1PX -0.00169 -0.02234 0.18108 0.04610 -0.06373 39 1PY 0.03846 0.07004 -0.11174 0.11503 0.06733 40 1PZ -0.00347 -0.05452 -0.10446 -0.03118 -0.19300 41 14 C 1S -0.28667 0.31369 -0.14193 0.07442 -0.24169 42 1PX 0.05837 -0.08873 -0.15000 -0.15343 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1.00303 24 1PZ 0.97848 25 7 H 1S 0.84914 26 8 H 1S 0.85109 27 9 H 1S 0.84641 28 10 H 1S 0.85412 29 11 O 1S 1.86897 30 1PX 1.59187 31 1PY 1.50866 32 1PZ 1.58930 33 12 O 1S 1.88507 34 1PX 1.49441 35 1PY 1.70007 36 1PZ 1.62405 37 13 C 1S 1.09791 38 1PX 0.88603 39 1PY 1.04864 40 1PZ 0.98814 41 14 C 1S 1.13563 42 1PX 1.09588 43 1PY 1.17208 44 1PZ 1.20834 45 15 H 1S 0.79084 46 16 H 1S 0.81136 47 17 H 1S 0.84542 48 18 H 1S 0.86160 49 19 S 1S 1.83800 50 1PX 0.77484 51 1PY 0.76267 52 1PZ 1.04890 53 1D 0 0.08568 54 1D+1 0.07034 55 1D-1 0.03363 56 1D+2 0.06081 57 1D-2 0.10477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166727 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.125093 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.100471 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.904317 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.207550 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.111169 7 H 0.000000 0.000000 0.000000 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3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.020716 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.611920 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.790838 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.811358 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.845417 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861601 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 O 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 S 4.779657 Mulliken charges: 1 1 C -0.166727 2 C -0.125093 3 C -0.100471 4 C 0.095683 5 C -0.207550 6 C -0.111169 7 H 0.150859 8 H 0.148905 9 H 0.153590 10 H 0.145877 11 O -0.558804 12 O -0.703593 13 C -0.020716 14 C -0.611920 15 H 0.209162 16 H 0.188642 17 H 0.154583 18 H 0.138399 19 S 1.220343 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015867 2 C 0.023812 3 C -0.100471 4 C 0.095683 5 C -0.053960 6 C 0.034707 11 O -0.558804 12 O -0.703593 13 C 0.272266 14 C -0.214116 19 S 1.220343 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9713 Y= -0.9219 Z= 0.8330 Tot= 4.1612 N-N= 3.411002384718D+02 E-N=-6.104180381199D+02 KE=-3.436846705712D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160749 -0.937685 2 O -1.111254 -1.081552 3 O -1.070996 -0.934245 4 O -1.003808 -0.991746 5 O -0.982878 -0.937129 6 O -0.916737 -0.877247 7 O -0.870005 -0.845263 8 O -0.806939 -0.725403 9 O -0.787876 -0.763318 10 O -0.716390 -0.688447 11 O -0.653326 -0.584968 12 O -0.620928 -0.557320 13 O -0.609321 -0.553368 14 O -0.586251 -0.580620 15 O -0.563397 -0.506712 16 O -0.544231 -0.499052 17 O -0.535614 -0.487218 18 O -0.528070 -0.496024 19 O -0.518423 -0.443224 20 O -0.494421 -0.437657 21 O -0.475220 -0.434423 22 O -0.468357 -0.425717 23 O -0.454668 -0.354976 24 O -0.449177 -0.417553 25 O -0.406900 -0.288817 26 O -0.399292 -0.284457 27 O -0.365655 -0.389265 28 O -0.358152 -0.384331 29 O -0.326918 -0.276497 30 V -0.004162 -0.254682 31 V -0.001279 -0.276140 32 V 0.010785 -0.144378 33 V 0.030066 -0.154868 34 V 0.044742 -0.118397 35 V 0.083888 -0.235330 36 V 0.111886 -0.148618 37 V 0.123866 -0.198448 38 V 0.133840 -0.196884 39 V 0.157424 -0.230044 40 V 0.164687 -0.216536 41 V 0.169256 -0.171513 42 V 0.174049 -0.205559 43 V 0.176358 -0.223957 44 V 0.182995 -0.226143 45 V 0.190645 -0.240634 46 V 0.195707 -0.245615 47 V 0.199525 -0.257204 48 V 0.204692 -0.250306 49 V 0.207682 -0.124597 50 V 0.209733 -0.209529 51 V 0.213652 -0.151576 52 V 0.215524 -0.228911 53 V 0.218248 -0.228650 54 V 0.221874 -0.191962 55 V 0.229601 -0.122927 56 V 0.233618 -0.106227 57 V 0.265488 -0.030360 Total kinetic energy from orbitals=-3.436846705712D+01 1|1| IMPERIAL COLLEGE-CHWS-270|FOpt|RPM6|ZDO|C8H8O2S1|RWZ15|15-Nov-201 7|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-4.5396506702,-1.8208717526,0.097 0871759|C,-3.1482137677,-1.7877695169,-0.0117740903|C,-2.4743211547,-0 .5610609958,-0.0704489234|C,-3.1998001203,0.6451637749,-0.0190845008|C ,-4.5987465026,0.6016070074,0.108908806|C,-5.2628748352,-0.6245546029, 0.1638541652|H,-5.0607657807,-2.7756764976,0.1355666077|H,-2.585209518 ,-2.7197768768,-0.0490956219|H,-5.1691576218,1.5272557588,0.157374449| H,-6.3477879203,-0.6503045732,0.2575993801|O,-0.4937395296,0.391561439 8,0.8652941094|O,-0.0116146637,2.7002263466,-0.1594486667|C,-0.9743113 759,-0.5121753954,-0.1372669409|C,-2.5033030393,1.9496743958,-0.138501 2919|H,-2.3073234484,2.1777133413,-1.2100562936|H,-3.122749466,2.79261 3046,0.2202601426|H,-0.4910451391,-1.4699877141,0.1427284764|H,-0.6033 088033,-0.1986798722,-1.1320589558|S,-0.9070502332,2.016676747,0.77709 09628||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0789678|RMSD=8.337e-00 9|RMSF=8.252e-006|Dipole=-1.4696701,-0.6830791,0.2316711|PG=C01 [X(C8H 8O2S1)]||@ A BIRD IN THE HAND IS SAFER THAN ONE OVERHEAD. -- NEWTON'S SEVENTH LAW Job cpu time: 0 days 0 hours 17 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 20:19:48 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\exo pm6 opt+freq.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.5396506702,-1.8208717526,0.0970871759 C,0,-3.1482137677,-1.7877695169,-0.0117740903 C,0,-2.4743211547,-0.5610609958,-0.0704489234 C,0,-3.1998001203,0.6451637749,-0.0190845008 C,0,-4.5987465026,0.6016070074,0.108908806 C,0,-5.2628748352,-0.6245546029,0.1638541652 H,0,-5.0607657807,-2.7756764976,0.1355666077 H,0,-2.585209518,-2.7197768768,-0.0490956219 H,0,-5.1691576218,1.5272557588,0.157374449 H,0,-6.3477879203,-0.6503045732,0.2575993801 O,0,-0.4937395296,0.3915614398,0.8652941094 O,0,-0.0116146637,2.7002263466,-0.1594486667 C,0,-0.9743113759,-0.5121753954,-0.1372669409 C,0,-2.5033030393,1.9496743958,-0.1385012919 H,0,-2.3073234484,2.1777133413,-1.2100562936 H,0,-3.122749466,2.792613046,0.2202601426 H,0,-0.4910451391,-1.4699877141,0.1427284764 H,0,-0.6033088033,-0.1986798722,-1.1320589558 S,0,-0.9070502332,2.016676747,0.7770909628 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3961 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3995 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0884 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4009 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0895 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4085 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.5023 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4055 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.4836 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3955 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0884 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0893 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.4328 calculate D2E/DX2 analytically ! ! R14 R(11,19) 1.6792 calculate D2E/DX2 analytically ! ! R15 R(12,19) 1.465 calculate D2E/DX2 analytically ! ! R16 R(13,17) 1.1088 calculate D2E/DX2 analytically ! ! R17 R(13,18) 1.107 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.1129 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.1059 calculate D2E/DX2 analytically ! ! R20 R(14,19) 1.8414 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9005 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.0488 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.0498 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.231 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8298 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 119.9391 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.0406 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 120.7095 calculate D2E/DX2 analytically ! ! A9 A(4,3,13) 119.2116 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.3048 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 120.5477 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 120.1232 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.298 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 119.958 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 119.7421 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.215 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 119.9073 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 119.8777 calculate D2E/DX2 analytically ! ! A19 A(13,11,19) 119.4158 calculate D2E/DX2 analytically ! ! A20 A(3,13,11) 108.9237 calculate D2E/DX2 analytically ! ! A21 A(3,13,17) 113.3194 calculate D2E/DX2 analytically ! ! A22 A(3,13,18) 112.5695 calculate D2E/DX2 analytically ! ! A23 A(11,13,17) 102.826 calculate D2E/DX2 analytically ! ! A24 A(11,13,18) 109.7404 calculate D2E/DX2 analytically ! ! A25 A(17,13,18) 108.995 calculate D2E/DX2 analytically ! ! A26 A(4,14,15) 109.8968 calculate D2E/DX2 analytically ! ! A27 A(4,14,16) 112.4044 calculate D2E/DX2 analytically ! ! A28 A(4,14,19) 113.5112 calculate D2E/DX2 analytically ! ! A29 A(15,14,16) 104.762 calculate D2E/DX2 analytically ! ! A30 A(15,14,19) 108.58 calculate D2E/DX2 analytically ! ! A31 A(16,14,19) 107.2489 calculate D2E/DX2 analytically ! ! A32 A(11,19,12) 109.5547 calculate D2E/DX2 analytically ! ! A33 A(11,19,14) 101.7869 calculate D2E/DX2 analytically ! ! A34 A(12,19,14) 103.2359 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.7604 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.114 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.5802 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.5454 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.6226 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.4637 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.7181 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.1957 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0291 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,13) 177.7616 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -179.8452 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,13) -2.1127 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8333 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) -177.3793 calculate D2E/DX2 analytically ! ! D15 D(13,3,4,5) -176.9331 calculate D2E/DX2 analytically ! ! D16 D(13,3,4,14) 4.8543 calculate D2E/DX2 analytically ! ! D17 D(2,3,13,11) -129.6331 calculate D2E/DX2 analytically ! ! D18 D(2,3,13,17) -15.8461 calculate D2E/DX2 analytically ! ! D19 D(2,3,13,18) 108.4177 calculate D2E/DX2 analytically ! ! D20 D(4,3,13,11) 48.118 calculate D2E/DX2 analytically ! ! D21 D(4,3,13,17) 161.905 calculate D2E/DX2 analytically ! ! D22 D(4,3,13,18) -73.8312 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.9728 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) 179.5279 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) 177.2475 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,9) -2.2518 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,15) 81.2412 calculate D2E/DX2 analytically ! ! D28 D(3,4,14,16) -162.5072 calculate D2E/DX2 analytically ! ! D29 D(3,4,14,19) -40.5611 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,15) -96.9568 calculate D2E/DX2 analytically ! ! D31 D(5,4,14,16) 19.2948 calculate D2E/DX2 analytically ! ! D32 D(5,4,14,19) 141.2409 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.2493 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) -179.6644 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 179.7497 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) -0.1641 calculate D2E/DX2 analytically ! ! D37 D(19,11,13,3) -63.2236 calculate D2E/DX2 analytically ! ! D38 D(19,11,13,17) 176.2963 calculate D2E/DX2 analytically ! ! D39 D(19,11,13,18) 60.4247 calculate D2E/DX2 analytically ! ! D40 D(13,11,19,12) -82.1298 calculate D2E/DX2 analytically ! ! D41 D(13,11,19,14) 26.674 calculate D2E/DX2 analytically ! ! D42 D(4,14,19,11) 23.8272 calculate D2E/DX2 analytically ! ! D43 D(4,14,19,12) 137.426 calculate D2E/DX2 analytically ! ! D44 D(15,14,19,11) -98.7058 calculate D2E/DX2 analytically ! ! D45 D(15,14,19,12) 14.893 calculate D2E/DX2 analytically ! ! D46 D(16,14,19,11) 148.5981 calculate D2E/DX2 analytically ! ! D47 D(16,14,19,12) -97.8032 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 -4.539651 -1.820872 0.097087 2 6 0 -3.148214 -1.787770 -0.011774 3 6 0 -2.474321 -0.561061 -0.070449 4 6 0 -3.199800 0.645164 -0.019085 5 6 0 -4.598747 0.601607 0.108909 6 6 0 -5.262875 -0.624555 0.163854 7 1 0 -5.060766 -2.775676 0.135567 8 1 0 -2.585210 -2.719777 -0.049096 9 1 0 -5.169158 1.527256 0.157374 10 1 0 -6.347788 -0.650305 0.257599 11 8 0 -0.493740 0.391561 0.865294 12 8 0 -0.011615 2.700226 -0.159449 13 6 0 -0.974311 -0.512175 -0.137267 14 6 0 -2.503303 1.949674 -0.138501 15 1 0 -2.307323 2.177713 -1.210056 16 1 0 -3.122749 2.792613 0.220260 17 1 0 -0.491045 -1.469988 0.142728 18 1 0 -0.603309 -0.198680 -1.132059 19 16 0 -0.907050 2.016677 0.777091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396081 0.000000 3 C 2.425031 1.400853 0.000000 4 C 2.808919 2.433491 1.408523 0.000000 5 C 2.423228 2.797808 2.428405 1.405464 0.000000 6 C 1.399531 2.419857 2.799100 2.429389 1.395549 7 H 1.088436 2.157666 3.411255 3.897340 3.408844 8 H 2.156210 1.089497 2.161668 3.420738 3.887273 9 H 3.407326 3.886157 3.416887 2.165085 1.088367 10 H 2.159943 3.406415 3.888358 3.415351 2.156047 11 O 4.674869 3.544710 2.388683 2.858182 4.179392 12 O 6.403846 5.477424 4.087645 3.795723 5.051534 13 C 3.805161 2.523636 1.502293 2.511215 3.799690 14 C 4.291763 3.794793 2.511825 1.483616 2.503873 15 H 4.762414 4.227059 2.971107 2.136267 3.078051 16 H 4.827735 4.586327 3.428134 2.162120 2.644140 17 H 4.064039 2.680560 2.192026 3.440553 4.600637 18 H 4.431376 3.202622 2.181519 2.948313 4.259575 19 S 5.327755 4.485413 3.133591 2.787767 4.009677 6 7 8 9 10 6 C 0.000000 7 H 2.160781 0.000000 8 H 3.406640 2.483063 0.000000 9 H 2.153860 4.304352 4.975611 0.000000 10 H 1.089260 2.487674 4.305087 2.478101 0.000000 11 O 4.926374 5.605500 3.858858 4.863177 5.977011 12 O 6.223699 7.454292 6.001000 5.298725 7.179629 13 C 4.300591 4.679421 2.734277 4.673631 5.389736 14 C 3.785936 5.380025 4.671025 2.715283 4.657988 15 H 4.298328 5.824793 5.040879 3.237755 5.145586 16 H 4.032413 5.896518 5.545083 2.406838 4.717621 17 H 4.846190 4.752602 2.446282 5.555936 5.914940 18 H 4.855133 5.302519 3.384770 5.048610 5.927407 19 S 5.130826 6.374289 5.092425 4.334644 6.081471 11 12 13 14 15 11 O 0.000000 12 O 2.571473 0.000000 13 C 1.432766 3.353625 0.000000 14 C 2.733801 2.602360 2.898020 0.000000 15 H 3.284281 2.578192 3.187993 1.112942 0.000000 16 H 3.618399 3.135582 3.957934 1.105879 1.757506 17 H 1.996866 4.208545 1.108760 3.977733 4.293555 18 H 2.085620 3.114439 1.107038 3.035220 2.925234 19 S 1.679168 1.464975 2.689920 1.841418 2.436278 16 17 18 19 16 H 0.000000 17 H 5.010154 0.000000 18 H 4.138137 1.803860 0.000000 19 S 2.412770 3.568236 2.940224 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 3.168650 0.455784 0.086807 2 6 0 2.060269 1.284324 -0.097737 3 6 0 0.779388 0.731241 -0.223561 4 6 0 0.605302 -0.665194 -0.163556 5 6 0 1.724908 -1.489858 0.040754 6 6 0 2.997989 -0.931248 0.162315 7 1 0 4.163357 0.888275 0.177381 8 1 0 2.192713 2.364840 -0.141871 9 1 0 1.601552 -2.569770 0.096572 10 1 0 3.861651 -1.577195 0.315053 11 8 0 -1.418341 1.211409 0.579704 12 8 0 -3.157629 -0.325367 -0.527396 13 6 0 -0.426528 1.614700 -0.372389 14 6 0 -0.737672 -1.266505 -0.353195 15 1 0 -0.969860 -1.339971 -1.439165 16 1 0 -0.789606 -2.307252 0.017098 17 1 0 -0.233912 2.670732 -0.094819 18 1 0 -0.853368 1.582584 -1.393325 19 16 0 -2.087413 -0.325003 0.472999 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254045 0.6885804 0.5673108 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.987880731716 0.861307880395 0.164041390741 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 3.893343505913 2.427020507224 -0.184695487375 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 1.472829915433 1.381845130626 -0.422469430442 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 1.143855123170 -1.257033910908 -0.309076558252 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 3.259603540992 -2.815422874186 0.077013659556 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 5.665378440587 -1.759803660713 0.306731252935 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 7.867604369932 1.678596860568 0.335201838025 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 4.143626764101 4.468900076811 -0.268097016235 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 3.026495384817 -4.856161841261 0.182494805119 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 7.297462082644 -2.980466686333 0.595364302296 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 O11 Shell 11 SP 6 bf 29 - 32 -2.680275408797 2.289231141469 1.095482343753 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 O12 Shell 12 SP 6 bf 33 - 36 -5.967053941801 -0.614855375445 -0.996633405924 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 C13 Shell 13 SP 6 bf 37 - 40 -0.806021212167 3.051341340117 -0.703713665172 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 C14 Shell 14 SP 6 bf 41 - 44 -1.393997706905 -2.393347140535 -0.667441018803 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 H15 Shell 15 S 6 bf 45 - 45 -1.832769905186 -2.532177390803 -2.719627285883 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 46 - 46 -1.492139040282 -4.360075115855 0.032310164612 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 H17 Shell 17 S 6 bf 47 - 47 -0.442030501622 5.046951111028 -0.179181207650 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 48 - 48 -1.612631435653 2.990649467205 -2.633002672620 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 S19 Shell 19 SPD 6 bf 49 - 57 -3.944638559150 -0.614166640105 0.893837794412 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 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 341.1002384718 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: "\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\exo pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789677986767E-01 A.U. after 2 cycles NFock= 1 Conv=0.95D-09 -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=2.77D-01 Max=3.08D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.94D-02 Max=4.86D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.04D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.29D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.13D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.13D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.89D-05 Max=8.55D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.44D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.64D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.56D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.77D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.00D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.19D-08 Max=1.71D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.01D-09 Max=3.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.48 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 -- -1.16075 -1.11125 -1.07100 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91674 -0.87001 -0.80694 -0.78788 -0.71639 Alpha occ. eigenvalues -- -0.65333 -0.62093 -0.60932 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54423 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47522 -0.46836 -0.45467 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01078 0.03007 0.04474 Alpha virt. eigenvalues -- 0.08389 0.11189 0.12387 0.13384 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17405 0.17636 0.18300 Alpha virt. eigenvalues -- 0.19065 0.19571 0.19953 0.20469 0.20768 Alpha virt. eigenvalues -- 0.20973 0.21365 0.21552 0.21825 0.22187 Alpha virt. eigenvalues -- 0.22960 0.23362 0.26549 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16075 -1.11125 -1.07100 -1.00381 -0.98288 1 1 C 1S 0.02685 0.30639 -0.20262 -0.33283 0.12033 2 1PX -0.01672 -0.11472 0.04470 0.04997 0.05323 3 1PY -0.00480 -0.04466 0.04222 -0.01899 -0.15163 4 1PZ -0.00146 -0.01056 0.00320 0.00641 0.01722 5 2 C 1S 0.04608 0.33291 -0.11000 -0.30109 -0.25340 6 1PX -0.02293 -0.03503 -0.06221 -0.06711 0.15212 7 1PY -0.01833 -0.11933 0.06337 0.03182 -0.03080 8 1PZ -0.00045 0.00343 -0.00728 -0.01174 0.02352 9 3 C 1S 0.13609 0.38618 0.06607 -0.01068 -0.39828 10 1PX -0.04637 0.06546 -0.14801 -0.11089 0.00912 11 1PY -0.02673 -0.06333 0.06626 -0.16875 -0.10191 12 1PZ 0.00315 0.01562 -0.00183 -0.01144 0.01944 13 4 C 1S 0.15799 0.36639 -0.05447 0.40559 -0.04529 14 1PX -0.04853 0.09681 -0.08980 -0.10181 0.07738 15 1PY 0.02177 0.06032 0.05206 -0.11164 -0.16548 16 1PZ -0.00247 0.00853 -0.00770 -0.01290 0.02784 17 5 C 1S 0.05809 0.32380 -0.18363 0.18944 0.29217 18 1PX -0.02542 0.00045 -0.03879 -0.16875 0.10619 19 1PY 0.02356 0.12509 -0.04904 -0.00471 0.00591 20 1PZ -0.00426 -0.00907 0.00016 -0.02321 0.01415 21 6 C 1S 0.02881 0.30696 -0.21955 -0.15098 0.36054 22 1PX -0.01698 -0.09889 0.04657 -0.06041 -0.04432 23 1PY 0.00712 0.06949 -0.03945 -0.11448 -0.02418 24 1PZ -0.00255 -0.01733 0.00894 -0.00023 -0.00383 25 7 H 1S 0.00538 0.08615 -0.06563 -0.13328 0.04945 26 8 H 1S 0.01369 0.09940 -0.02195 -0.12625 -0.12387 27 9 H 1S 0.01995 0.09407 -0.05956 0.10091 0.12472 28 10 H 1S 0.00604 0.08676 -0.07203 -0.05849 0.15378 29 11 O 1S 0.32445 0.07913 0.59714 -0.20637 0.41896 30 1PX 0.00071 0.07351 0.13747 -0.01272 -0.07838 31 1PY -0.12126 0.02228 -0.00706 -0.02891 -0.08756 32 1PZ -0.09590 -0.03307 -0.14161 0.03828 0.01340 33 12 O 1S 0.47029 -0.24418 -0.33613 -0.18704 -0.13303 34 1PX 0.21761 -0.08183 -0.08825 -0.02089 -0.01675 35 1PY 0.00878 0.00105 0.02102 -0.02020 0.02143 36 1PZ 0.16650 -0.07856 -0.09283 -0.04594 -0.01481 37 13 C 1S 0.16107 0.18112 0.35703 -0.09943 -0.26647 38 1PX -0.04582 0.04943 -0.10913 0.02860 -0.18795 39 1PY -0.07157 -0.05000 -0.06430 -0.03239 0.00294 40 1PZ 0.03865 0.02531 0.10941 -0.04076 0.06856 41 14 C 1S 0.23192 0.08727 -0.01225 0.44145 -0.02785 42 1PX -0.04993 0.09982 0.01380 0.11242 -0.00169 43 1PY 0.07260 0.02398 0.02893 0.01409 -0.02587 44 1PZ 0.02521 0.00377 0.00258 0.01310 0.01613 45 15 H 1S 0.09761 0.02876 -0.01009 0.17638 -0.02083 46 16 H 1S 0.07888 0.03201 -0.02008 0.19529 0.00351 47 17 H 1S 0.04341 0.06848 0.13036 -0.06315 -0.12686 48 18 H 1S 0.07070 0.06274 0.13007 -0.02909 -0.11222 49 19 S 1S 0.57419 -0.15244 -0.08839 0.02183 0.06608 50 1PX -0.05121 0.11357 0.18562 0.14060 0.07113 51 1PY 0.06725 0.00457 0.12776 -0.09944 0.12194 52 1PZ -0.23577 0.07902 0.09885 0.00699 0.05452 53 1D 0 -0.00365 -0.00591 -0.01743 -0.00589 -0.01520 54 1D+1 0.04777 -0.02847 -0.03677 -0.02840 -0.00842 55 1D-1 0.00691 -0.00252 -0.00421 0.00691 0.00312 56 1D+2 0.02412 -0.01125 -0.02689 -0.00096 -0.02387 57 1D-2 0.00738 -0.00015 0.01540 -0.01637 0.01550 6 7 8 9 10 O O O O O Eigenvalues -- -0.91674 -0.87001 -0.80694 -0.78788 -0.71639 1 1 C 1S -0.28160 0.24811 -0.14398 -0.21357 0.20146 2 1PX 0.03765 0.12612 0.02552 -0.12820 0.07099 3 1PY -0.14868 -0.12471 -0.20587 0.14112 0.16123 4 1PZ 0.01415 0.02346 0.01596 -0.02448 -0.00485 5 2 C 1S -0.28703 -0.14610 -0.15197 0.30061 -0.08862 6 1PX -0.13720 0.12517 -0.20319 -0.07314 0.25778 7 1PY 0.02351 0.02718 -0.04597 0.17446 -0.01068 8 1PZ -0.01764 0.01253 -0.02569 -0.01943 0.02300 9 3 C 1S 0.05681 -0.17348 0.25409 -0.09596 -0.17861 10 1PX -0.13360 -0.18466 -0.06771 0.15520 -0.13896 11 1PY 0.02208 0.13590 -0.00426 0.31347 -0.07397 12 1PZ -0.01783 -0.03738 -0.02035 0.00034 -0.03974 13 4 C 1S 0.03801 -0.19601 -0.10113 -0.27452 0.12797 14 1PX 0.16200 -0.19738 -0.00126 0.07479 0.12840 15 1PY -0.00849 -0.07626 0.25827 -0.21598 -0.11419 16 1PZ 0.01759 -0.03066 0.00461 0.03356 0.04563 17 5 C 1S 0.32379 -0.12599 -0.09555 0.30201 0.15644 18 1PX 0.07455 0.14317 0.21460 0.09920 -0.21976 19 1PY -0.00019 -0.05845 0.04707 -0.17915 0.00722 20 1PZ 0.00821 0.02000 0.03029 0.02775 -0.02225 21 6 C 1S 0.17636 0.28049 0.23757 -0.01772 -0.21939 22 1PX -0.10663 0.14616 0.04375 -0.16230 -0.08420 23 1PY -0.16705 0.07090 -0.06225 -0.24046 0.11834 24 1PZ -0.00228 0.01265 0.01121 -0.00257 -0.01726 25 7 H 1S -0.13970 0.15051 -0.09794 -0.13271 0.17187 26 8 H 1S -0.12455 -0.03933 -0.11004 0.23384 -0.02782 27 9 H 1S 0.14142 -0.02960 -0.08510 0.23683 0.07998 28 10 H 1S 0.08698 0.16957 0.14884 0.00052 -0.18705 29 11 O 1S -0.08166 -0.24100 -0.18901 -0.03717 -0.21663 30 1PX 0.12560 0.14566 -0.12041 -0.04656 -0.07205 31 1PY 0.17252 0.12115 -0.27938 -0.04145 -0.12832 32 1PZ -0.09064 -0.11303 0.06064 0.01227 -0.11144 33 12 O 1S 0.31411 -0.07832 -0.33251 -0.20449 -0.23218 34 1PX -0.00810 0.01852 0.07706 0.05532 0.09311 35 1PY 0.00212 -0.04315 0.02073 -0.01351 0.04743 36 1PZ 0.02554 -0.02752 0.05328 0.03204 0.10495 37 13 C 1S 0.31059 0.33306 -0.01348 0.07123 0.21298 38 1PX -0.00169 -0.02234 0.18108 0.04610 -0.06373 39 1PY 0.03846 0.07004 -0.11174 0.11503 0.06733 40 1PZ -0.00347 -0.05452 -0.10446 -0.03118 -0.19300 41 14 C 1S -0.28667 0.31369 -0.14193 0.07442 -0.24169 42 1PX 0.05837 -0.08873 -0.15000 -0.15343 0.05039 43 1PY -0.01345 -0.04470 0.14046 -0.10892 0.12970 44 1PZ -0.02107 -0.02318 0.06148 0.02972 0.11073 45 15 H 1S -0.11916 0.16347 -0.08569 0.03902 -0.18523 46 16 H 1S -0.12405 0.16190 -0.12588 0.10699 -0.16385 47 17 H 1S 0.15129 0.17106 -0.06170 0.10108 0.10231 48 18 H 1S 0.13599 0.17824 0.01076 0.03741 0.21804 49 19 S 1S -0.20950 0.00602 0.35365 0.19692 0.25821 50 1PX -0.19607 0.07569 0.12613 0.06251 -0.00120 51 1PY -0.01407 -0.17739 0.06911 -0.03577 0.08578 52 1PZ -0.04184 -0.06667 0.04773 0.01064 0.03127 53 1D 0 0.01993 0.00823 -0.01536 -0.00484 -0.00505 54 1D+1 0.03287 -0.02205 -0.01751 -0.01247 0.00231 55 1D-1 -0.01440 0.00148 0.00642 0.00707 -0.01451 56 1D+2 0.02438 0.01441 -0.01970 -0.01308 -0.00416 57 1D-2 0.00109 -0.02689 0.01248 -0.00624 0.01045 11 12 13 14 15 O O O O O Eigenvalues -- -0.65333 -0.62093 -0.60932 -0.58625 -0.56340 1 1 C 1S 0.03647 0.03898 -0.04939 -0.17764 -0.03591 2 1PX 0.26430 0.14707 -0.19829 -0.03468 -0.24586 3 1PY 0.10017 0.17443 0.21501 -0.03006 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0.00000 0.00000 0.00000 41 42 43 44 45 41 14 C 1S 1.13563 42 1PX 0.00000 1.09588 43 1PY 0.00000 0.00000 1.17208 44 1PZ 0.00000 0.00000 0.00000 1.20834 45 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.79084 46 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 19 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 16 H 1S 0.81136 47 17 H 1S 0.00000 0.84542 48 18 H 1S 0.00000 0.00000 0.86160 49 19 S 1S 0.00000 0.00000 0.00000 1.83800 50 1PX 0.00000 0.00000 0.00000 0.00000 0.77484 51 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 0.76267 52 1PZ 0.00000 1.04890 53 1D 0 0.00000 0.00000 0.08568 54 1D+1 0.00000 0.00000 0.00000 0.07034 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.03363 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1D+2 0.06081 57 1D-2 0.00000 0.10477 Gross orbital populations: 1 1 1 C 1S 1.10530 2 1PX 1.05164 3 1PY 0.99161 4 1PZ 1.01818 5 2 C 1S 1.10612 6 1PX 0.96975 7 1PY 1.06337 8 1PZ 0.98585 9 3 C 1S 1.10264 10 1PX 0.97786 11 1PY 0.98107 12 1PZ 1.03890 13 4 C 1S 1.07996 14 1PX 0.91869 15 1PY 0.94566 16 1PZ 0.96001 17 5 C 1S 1.10881 18 1PX 0.98438 19 1PY 1.07203 20 1PZ 1.04233 21 6 C 1S 1.10525 22 1PX 1.02441 23 1PY 1.00303 24 1PZ 0.97848 25 7 H 1S 0.84914 26 8 H 1S 0.85109 27 9 H 1S 0.84641 28 10 H 1S 0.85412 29 11 O 1S 1.86897 30 1PX 1.59187 31 1PY 1.50866 32 1PZ 1.58930 33 12 O 1S 1.88507 34 1PX 1.49441 35 1PY 1.70007 36 1PZ 1.62405 37 13 C 1S 1.09791 38 1PX 0.88603 39 1PY 1.04864 40 1PZ 0.98814 41 14 C 1S 1.13563 42 1PX 1.09588 43 1PY 1.17208 44 1PZ 1.20834 45 15 H 1S 0.79084 46 16 H 1S 0.81136 47 17 H 1S 0.84542 48 18 H 1S 0.86160 49 19 S 1S 1.83800 50 1PX 0.77484 51 1PY 0.76267 52 1PZ 1.04890 53 1D 0 0.08568 54 1D+1 0.07034 55 1D-1 0.03363 56 1D+2 0.06081 57 1D-2 0.10477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166727 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.125093 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.100471 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.904317 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.207550 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.111169 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 S 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 0.849141 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851095 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846410 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854123 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.558804 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.703593 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.020716 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.611920 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.790838 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.811358 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.845417 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861601 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 O 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 S 4.779657 Mulliken charges: 1 1 C -0.166727 2 C -0.125093 3 C -0.100471 4 C 0.095683 5 C -0.207550 6 C -0.111169 7 H 0.150859 8 H 0.148905 9 H 0.153590 10 H 0.145877 11 O -0.558804 12 O -0.703593 13 C -0.020716 14 C -0.611920 15 H 0.209162 16 H 0.188642 17 H 0.154583 18 H 0.138399 19 S 1.220343 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015867 2 C 0.023812 3 C -0.100471 4 C 0.095683 5 C -0.053960 6 C 0.034707 11 O -0.558804 12 O -0.703593 13 C 0.272266 14 C -0.214116 19 S 1.220343 APT charges: 1 1 C -0.263735 2 C -0.105659 3 C -0.146049 4 C 0.210325 5 C -0.271588 6 C -0.104384 7 H 0.194149 8 H 0.173435 9 H 0.180916 10 H 0.181977 11 O -0.760383 12 O -0.817149 13 C 0.101603 14 C -0.820961 15 H 0.207801 16 H 0.214077 17 H 0.129588 18 H 0.108375 19 S 1.587639 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.069587 2 C 0.067776 3 C -0.146049 4 C 0.210325 5 C -0.090673 6 C 0.077594 11 O -0.760383 12 O -0.817149 13 C 0.339567 14 C -0.399082 19 S 1.587639 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9713 Y= -0.9219 Z= 0.8330 Tot= 4.1612 N-N= 3.411002384718D+02 E-N=-6.104180381211D+02 KE=-3.436846705576D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160749 -0.937685 2 O -1.111254 -1.081552 3 O -1.070996 -0.934245 4 O -1.003808 -0.991746 5 O -0.982878 -0.937129 6 O -0.916737 -0.877247 7 O -0.870005 -0.845263 8 O -0.806939 -0.725403 9 O -0.787876 -0.763318 10 O -0.716390 -0.688447 11 O -0.653326 -0.584968 12 O -0.620928 -0.557320 13 O -0.609321 -0.553368 14 O -0.586251 -0.580620 15 O -0.563397 -0.506712 16 O -0.544231 -0.499052 17 O -0.535614 -0.487218 18 O -0.528070 -0.496024 19 O -0.518423 -0.443224 20 O -0.494421 -0.437657 21 O -0.475220 -0.434423 22 O -0.468357 -0.425717 23 O -0.454668 -0.354976 24 O -0.449177 -0.417553 25 O -0.406900 -0.288817 26 O -0.399292 -0.284457 27 O -0.365655 -0.389265 28 O -0.358152 -0.384331 29 O -0.326918 -0.276497 30 V -0.004162 -0.254682 31 V -0.001279 -0.276140 32 V 0.010785 -0.144378 33 V 0.030066 -0.154868 34 V 0.044742 -0.118397 35 V 0.083888 -0.235330 36 V 0.111886 -0.148618 37 V 0.123866 -0.198448 38 V 0.133840 -0.196884 39 V 0.157424 -0.230044 40 V 0.164687 -0.216536 41 V 0.169256 -0.171513 42 V 0.174049 -0.205559 43 V 0.176358 -0.223957 44 V 0.182995 -0.226143 45 V 0.190645 -0.240634 46 V 0.195707 -0.245615 47 V 0.199525 -0.257204 48 V 0.204692 -0.250306 49 V 0.207682 -0.124597 50 V 0.209733 -0.209529 51 V 0.213652 -0.151576 52 V 0.215524 -0.228911 53 V 0.218248 -0.228650 54 V 0.221874 -0.191962 55 V 0.229601 -0.122927 56 V 0.233618 -0.106227 57 V 0.265488 -0.030360 Total kinetic energy from orbitals=-3.436846705576D+01 Exact polarizability: 142.009 3.485 102.857 8.203 0.304 38.573 Approx polarizability: 106.383 5.828 95.498 10.283 0.280 30.852 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 --- -1.0534 -0.4150 -0.0535 0.9745 1.1179 1.7487 Low frequencies --- 46.0952 115.7000 147.1234 Diagonal vibrational polarizability: 36.8343755 35.4012745 54.2513994 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 -- 46.0952 115.7000 147.1234 Red. masses -- 5.4253 4.9242 3.6112 Frc consts -- 0.0068 0.0388 0.0461 IR Inten -- 4.5084 3.4717 5.3346 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.19 0.04 -0.03 0.03 -0.07 0.06 0.17 2 6 0.01 0.00 0.10 0.02 -0.01 0.20 -0.09 0.01 0.10 3 6 0.02 0.02 -0.06 0.02 0.00 0.14 -0.04 -0.05 -0.08 4 6 0.00 0.02 -0.13 0.02 0.00 0.06 0.00 -0.06 -0.09 5 6 -0.03 -0.01 -0.05 0.04 -0.02 -0.16 0.04 -0.02 -0.16 6 6 -0.04 -0.02 0.11 0.06 -0.05 -0.21 0.00 0.04 -0.03 7 1 -0.02 -0.04 0.32 0.04 -0.04 0.06 -0.11 0.11 0.36 8 1 0.03 0.00 0.16 0.02 0.00 0.36 -0.15 0.02 0.19 9 1 -0.05 -0.01 -0.12 0.05 -0.03 -0.31 0.10 -0.03 -0.28 10 1 -0.06 -0.04 0.17 0.08 -0.07 -0.42 0.03 0.07 -0.05 11 8 0.01 0.05 -0.15 -0.13 0.12 -0.19 0.08 -0.01 0.04 12 8 -0.14 -0.12 0.29 -0.03 -0.20 0.00 0.09 0.17 -0.02 13 6 0.02 0.01 -0.14 0.06 0.03 -0.01 -0.07 -0.10 -0.16 14 6 -0.01 0.09 -0.25 0.01 -0.01 0.18 -0.01 -0.09 0.09 15 1 -0.06 0.34 -0.25 0.00 -0.20 0.19 -0.10 -0.26 0.12 16 1 -0.05 0.01 -0.49 0.02 0.05 0.36 0.03 -0.03 0.27 17 1 0.01 0.02 -0.20 0.06 0.03 0.00 -0.09 -0.04 -0.39 18 1 0.05 -0.05 -0.15 0.23 0.03 -0.08 -0.17 -0.32 -0.11 19 16 0.09 -0.01 0.04 -0.04 0.08 0.01 0.02 0.02 0.05 4 5 6 A A A Frequencies -- 236.6873 270.8266 296.5072 Red. masses -- 3.8968 4.8870 5.1619 Frc consts -- 0.1286 0.2112 0.2674 IR Inten -- 13.4510 3.2023 19.9537 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 -0.11 0.09 0.06 0.09 0.08 -0.02 0.03 2 6 -0.01 0.01 0.13 0.08 0.00 -0.10 0.11 0.05 0.05 3 6 0.02 -0.04 0.14 0.08 -0.03 -0.06 0.11 0.08 -0.03 4 6 0.04 -0.05 0.15 0.05 -0.03 -0.05 0.02 0.09 0.02 5 6 0.07 0.00 0.13 0.12 0.03 -0.10 -0.02 0.04 0.01 6 6 0.08 0.03 -0.12 0.09 0.06 0.08 0.01 -0.02 -0.05 7 1 0.05 0.06 -0.29 0.06 0.09 0.22 0.10 -0.07 0.06 8 1 -0.07 0.03 0.23 0.05 0.00 -0.21 0.15 0.04 0.10 9 1 0.10 0.00 0.24 0.17 0.02 -0.20 -0.07 0.05 0.03 10 1 0.13 0.05 -0.31 0.08 0.07 0.20 -0.01 -0.07 -0.13 11 8 -0.04 -0.02 -0.07 0.04 -0.10 -0.04 0.21 -0.13 0.16 12 8 -0.11 0.21 0.07 -0.29 0.10 0.12 -0.07 -0.19 -0.08 13 6 -0.02 -0.13 -0.09 0.09 0.00 0.07 -0.03 -0.12 -0.13 14 6 0.02 0.02 -0.08 0.01 -0.06 0.10 -0.03 0.17 0.01 15 1 0.14 0.24 -0.12 0.04 -0.37 0.13 -0.03 0.29 0.00 16 1 -0.05 -0.04 -0.27 0.07 0.04 0.41 -0.04 0.14 -0.10 17 1 -0.11 -0.06 -0.31 0.12 -0.06 0.29 -0.19 -0.02 -0.46 18 1 0.05 -0.37 -0.12 0.13 0.21 0.06 -0.17 -0.49 -0.05 19 16 -0.02 -0.05 -0.03 -0.12 -0.01 -0.08 -0.15 0.06 0.01 7 8 9 A A A Frequencies -- 341.1186 351.3935 431.1241 Red. masses -- 3.8795 4.5254 3.4631 Frc consts -- 0.2660 0.3292 0.3792 IR Inten -- 7.6064 13.0993 39.4125 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 -0.01 0.07 -0.07 0.07 -0.04 -0.07 -0.03 2 6 0.07 0.05 0.10 0.14 0.00 -0.15 -0.01 -0.01 -0.05 3 6 0.03 0.16 -0.05 0.06 0.11 0.06 -0.05 0.07 0.14 4 6 -0.06 0.18 -0.01 0.04 0.11 0.04 0.04 0.05 0.07 5 6 -0.16 0.08 0.07 0.00 0.02 -0.15 0.00 -0.03 -0.08 6 6 -0.10 -0.06 -0.07 0.01 -0.07 0.08 -0.01 -0.06 0.07 7 1 0.04 -0.17 -0.02 0.08 -0.12 0.16 -0.02 -0.07 -0.12 8 1 0.16 0.05 0.26 0.26 -0.03 -0.40 0.08 -0.03 -0.21 9 1 -0.29 0.10 0.20 -0.05 0.01 -0.42 -0.03 -0.04 -0.30 10 1 -0.15 -0.15 -0.19 -0.04 -0.11 0.19 -0.02 -0.05 0.17 11 8 0.08 -0.11 -0.07 -0.19 0.00 -0.09 -0.03 0.10 0.15 12 8 -0.02 0.07 0.05 0.08 0.11 -0.05 -0.08 -0.03 0.06 13 6 -0.01 0.11 -0.07 -0.08 -0.06 -0.02 -0.13 -0.03 -0.01 14 6 0.03 -0.08 0.09 0.03 0.12 0.05 0.10 -0.02 0.00 15 1 0.06 -0.42 0.12 0.03 0.30 0.03 0.23 -0.31 0.00 16 1 0.23 0.00 0.37 0.11 0.05 -0.15 0.09 0.06 0.27 17 1 -0.13 0.10 0.01 -0.23 -0.01 -0.12 -0.20 0.08 -0.41 18 1 -0.01 0.12 -0.07 0.01 -0.23 -0.06 -0.18 -0.41 0.01 19 16 0.05 -0.11 -0.03 -0.06 -0.11 0.11 0.09 0.03 -0.13 10 11 12 A A A Frequencies -- 445.6615 468.6204 558.3126 Red. masses -- 3.0382 3.5953 4.0360 Frc consts -- 0.3555 0.4652 0.7412 IR Inten -- 9.9341 0.2467 5.8610 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 0.16 0.01 0.07 -0.14 0.19 0.07 0.11 2 6 -0.03 0.03 -0.15 0.01 0.08 0.04 0.13 -0.05 -0.07 3 6 -0.02 -0.02 0.06 0.05 -0.03 0.22 0.08 -0.04 0.07 4 6 -0.06 -0.01 0.26 -0.10 -0.02 0.02 -0.15 -0.01 -0.09 5 6 -0.04 -0.03 -0.02 -0.08 0.01 -0.14 -0.09 0.15 0.06 6 6 -0.05 0.02 -0.13 -0.14 0.10 0.14 -0.03 0.09 -0.10 7 1 -0.11 0.05 0.42 0.08 -0.02 -0.45 0.18 0.02 0.30 8 1 -0.01 0.01 -0.49 -0.05 0.08 -0.04 0.08 -0.04 -0.24 9 1 0.01 -0.04 -0.21 0.02 -0.02 -0.43 -0.04 0.15 0.26 10 1 0.00 0.02 -0.42 -0.19 0.10 0.43 -0.11 -0.07 -0.28 11 8 0.10 -0.04 -0.03 0.11 -0.07 -0.08 -0.08 0.13 0.07 12 8 0.00 -0.01 0.01 0.03 -0.01 -0.01 0.02 -0.02 0.00 13 6 0.06 0.04 -0.02 0.13 -0.03 -0.01 0.03 -0.11 0.06 14 6 -0.02 0.00 0.01 -0.09 -0.06 -0.01 -0.12 -0.15 -0.10 15 1 0.17 0.21 -0.05 -0.11 -0.06 0.00 -0.20 -0.34 -0.05 16 1 -0.11 -0.07 -0.21 -0.07 -0.07 -0.02 -0.07 -0.09 0.07 17 1 0.07 0.02 0.05 0.03 0.00 -0.08 0.02 -0.04 -0.22 18 1 0.08 0.11 -0.03 0.27 -0.15 -0.07 0.05 -0.36 0.05 19 16 0.04 -0.01 -0.03 0.01 0.00 0.02 0.02 -0.01 -0.01 13 14 15 A A A Frequencies -- 578.4904 643.4147 692.1889 Red. masses -- 5.4952 7.7087 4.5200 Frc consts -- 1.0835 1.8803 1.2760 IR Inten -- 5.6363 72.2040 23.6558 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.06 0.01 0.00 0.03 -0.05 -0.14 -0.04 0.05 2 6 0.05 0.28 -0.05 0.00 0.03 0.05 -0.05 0.04 -0.06 3 6 0.18 -0.03 -0.01 0.05 -0.04 -0.16 -0.06 0.06 0.28 4 6 0.14 -0.02 -0.13 0.00 -0.02 0.10 0.08 0.01 -0.21 5 6 -0.08 -0.25 0.06 0.00 -0.06 -0.05 0.06 -0.02 0.08 6 6 -0.22 0.02 -0.08 -0.05 0.03 0.03 0.09 -0.08 -0.03 7 1 -0.09 -0.15 0.20 0.01 -0.01 -0.08 -0.16 0.02 0.03 8 1 0.01 0.27 0.00 -0.06 0.05 0.32 0.07 0.00 -0.50 9 1 -0.11 -0.22 0.33 0.05 -0.07 -0.15 -0.03 0.00 0.30 10 1 -0.11 0.15 -0.10 -0.04 0.07 0.17 0.16 0.01 -0.18 11 8 -0.09 0.02 0.01 0.13 0.44 0.12 0.12 0.06 -0.03 12 8 -0.01 0.01 0.01 -0.07 -0.02 -0.05 -0.01 0.00 -0.03 13 6 0.09 -0.19 0.11 0.13 0.11 -0.06 0.06 0.14 -0.04 14 6 0.09 0.11 0.04 -0.02 0.01 0.08 0.08 -0.10 -0.11 15 1 0.04 -0.10 0.06 0.12 0.20 0.01 -0.14 -0.22 -0.03 16 1 0.11 0.16 0.24 0.03 -0.09 -0.17 0.25 -0.04 0.05 17 1 0.09 -0.17 0.03 0.46 0.12 -0.31 -0.07 0.20 -0.21 18 1 0.15 -0.26 0.07 0.00 0.09 0.00 0.21 -0.08 -0.10 19 16 0.02 0.00 -0.02 -0.09 -0.25 -0.01 -0.10 -0.03 0.07 16 17 18 A A A Frequencies -- 742.8746 798.4042 831.0011 Red. masses -- 4.8010 1.2224 5.2343 Frc consts -- 1.5610 0.4591 2.1297 IR Inten -- 26.7502 49.9957 8.1595 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.01 0.01 0.06 -0.27 -0.12 -0.04 2 6 0.08 0.12 0.03 0.00 0.00 0.05 -0.06 0.15 -0.03 3 6 0.07 0.06 -0.14 0.00 -0.01 -0.04 0.07 -0.02 -0.08 4 6 0.01 0.03 0.14 0.01 0.00 -0.02 -0.10 0.08 0.06 5 6 -0.01 -0.04 -0.01 0.00 -0.01 0.05 0.05 0.27 0.01 6 6 -0.05 -0.02 0.03 -0.02 0.01 0.06 0.22 -0.17 0.06 7 1 0.07 -0.15 -0.11 0.08 -0.04 -0.55 -0.31 0.02 -0.02 8 1 0.14 0.11 0.14 0.03 -0.02 -0.34 0.02 0.14 0.22 9 1 0.01 -0.06 -0.35 0.06 -0.04 -0.40 -0.12 0.25 -0.28 10 1 -0.02 -0.01 -0.08 0.06 -0.03 -0.54 0.23 -0.13 -0.05 11 8 -0.06 0.01 0.02 -0.01 0.01 0.01 -0.01 0.03 -0.01 12 8 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 13 6 -0.02 0.00 -0.01 -0.01 -0.01 -0.02 0.14 -0.19 0.09 14 6 0.20 -0.37 -0.16 -0.01 0.05 -0.03 -0.11 0.00 -0.05 15 1 0.25 -0.05 -0.16 -0.04 -0.15 0.00 -0.09 -0.19 -0.03 16 1 0.20 -0.39 -0.39 0.01 0.11 0.18 -0.07 0.05 0.12 17 1 -0.02 -0.02 0.08 0.07 -0.05 0.08 0.21 -0.18 0.04 18 1 -0.13 0.08 0.04 -0.05 0.10 0.01 0.20 -0.20 0.05 19 16 -0.09 0.10 0.06 0.00 -0.01 0.01 0.01 -0.01 0.00 19 20 21 A A A Frequencies -- 862.7779 881.2902 902.3464 Red. masses -- 1.7942 2.9496 1.4701 Frc consts -- 0.7869 1.3497 0.7052 IR Inten -- 82.8109 5.0307 11.7193 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.05 -0.02 0.01 0.03 0.01 0.00 -0.04 2 6 0.02 0.07 0.03 -0.08 -0.16 0.04 -0.02 -0.05 -0.10 3 6 0.02 0.03 -0.01 -0.06 -0.07 0.00 -0.02 0.00 0.02 4 6 0.00 -0.03 -0.08 0.01 0.10 -0.04 0.02 0.00 -0.07 5 6 0.01 0.01 -0.03 -0.06 0.14 -0.06 -0.03 0.01 0.09 6 6 0.03 -0.02 0.02 -0.09 0.02 -0.02 -0.03 0.02 0.06 7 1 0.03 -0.07 -0.35 -0.03 0.07 -0.20 -0.04 0.05 0.24 8 1 0.11 0.04 -0.25 -0.18 -0.15 -0.27 -0.11 -0.01 0.53 9 1 -0.01 0.02 0.19 -0.23 0.17 0.21 0.06 -0.03 -0.54 10 1 0.05 -0.03 -0.15 -0.18 -0.09 0.04 0.01 -0.03 -0.41 11 8 -0.01 0.00 0.01 0.02 0.02 -0.01 0.01 -0.01 -0.01 12 8 -0.04 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 13 6 -0.01 0.02 0.02 0.08 -0.15 0.02 0.03 0.02 0.04 14 6 -0.05 -0.09 0.17 0.22 0.02 0.06 0.04 -0.01 0.06 15 1 -0.21 0.51 0.11 0.24 0.27 0.02 -0.08 0.19 0.05 16 1 -0.07 -0.29 -0.49 0.42 -0.06 -0.17 0.11 -0.07 -0.13 17 1 -0.08 0.05 -0.07 0.30 -0.19 0.10 -0.09 0.07 -0.13 18 1 -0.03 -0.07 0.03 0.10 0.00 0.01 0.09 -0.18 0.00 19 16 0.03 0.01 -0.04 -0.02 0.02 0.00 0.00 0.00 -0.01 22 23 24 A A A Frequencies -- 949.1329 971.6028 984.8577 Red. masses -- 1.5611 1.7184 1.7034 Frc consts -- 0.8286 0.9558 0.9735 IR Inten -- 8.7958 6.7434 0.6989 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.09 0.01 0.01 0.00 0.01 -0.01 -0.15 2 6 0.02 0.04 0.08 0.05 0.04 -0.09 -0.02 0.00 0.10 3 6 -0.01 -0.01 0.04 -0.01 -0.01 0.11 0.01 0.00 -0.05 4 6 0.00 0.01 -0.05 0.00 0.01 0.00 0.00 -0.01 0.02 5 6 0.00 0.02 0.11 0.02 0.00 -0.08 0.01 -0.01 -0.08 6 6 0.01 -0.02 -0.05 -0.01 -0.01 0.09 -0.02 0.02 0.14 7 1 -0.03 -0.02 0.46 0.04 -0.07 0.03 -0.08 0.06 0.57 8 1 0.08 0.01 -0.37 -0.01 0.06 0.40 0.04 -0.03 -0.40 9 1 0.03 -0.02 -0.47 -0.07 0.03 0.35 -0.02 0.02 0.28 10 1 -0.03 0.00 0.24 0.05 -0.05 -0.43 0.07 -0.03 -0.55 11 8 0.01 0.02 0.02 0.02 0.03 0.02 -0.01 -0.01 -0.01 12 8 -0.02 0.00 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 13 6 -0.05 -0.06 -0.07 -0.08 -0.08 -0.10 0.03 0.02 0.03 14 6 -0.01 -0.01 0.03 -0.01 -0.01 0.00 0.00 0.00 -0.01 15 1 -0.17 0.11 0.05 -0.01 0.00 0.00 0.07 -0.03 -0.02 16 1 0.08 -0.05 -0.08 -0.01 -0.01 -0.02 -0.04 0.01 0.02 17 1 0.20 -0.16 0.24 0.24 -0.21 0.33 -0.07 0.06 -0.10 18 1 -0.13 0.33 -0.02 -0.13 0.46 -0.05 0.03 -0.14 0.02 19 16 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1048.1905 1067.9796 1084.6942 Red. masses -- 1.8461 6.4731 2.4126 Frc consts -- 1.1950 4.3500 1.6725 IR Inten -- 79.1244 151.1047 78.5917 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 0.01 -0.03 0.11 -0.01 -0.03 0.03 -0.01 2 6 -0.06 0.02 0.00 0.12 0.01 0.01 0.04 0.01 -0.01 3 6 0.04 0.06 0.01 -0.07 -0.11 0.02 -0.02 -0.06 0.04 4 6 0.05 -0.08 -0.06 -0.08 0.10 -0.02 -0.02 0.00 -0.06 5 6 -0.08 0.04 0.01 0.11 -0.03 0.02 0.03 0.05 0.01 6 6 0.03 0.06 -0.01 -0.03 -0.11 0.01 -0.02 -0.03 0.00 7 1 -0.03 0.05 0.00 0.11 -0.21 0.03 0.03 -0.11 0.02 8 1 0.15 -0.01 -0.02 -0.24 0.06 0.00 -0.08 0.03 0.01 9 1 0.09 0.02 -0.08 -0.21 0.00 -0.05 -0.11 0.05 -0.07 10 1 -0.13 -0.15 0.00 0.19 0.19 0.00 0.00 0.00 -0.01 11 8 0.04 0.03 -0.02 -0.04 -0.04 0.01 -0.13 -0.08 0.09 12 8 0.09 0.00 0.07 0.33 0.00 0.29 -0.05 0.00 -0.05 13 6 -0.06 -0.04 0.02 0.03 0.06 -0.01 0.16 0.10 -0.13 14 6 0.01 -0.02 0.03 -0.04 0.01 0.03 0.03 -0.01 0.03 15 1 0.65 0.06 -0.12 -0.10 0.11 0.03 0.59 0.06 -0.11 16 1 -0.60 0.03 0.04 0.20 -0.03 -0.10 -0.52 0.04 0.06 17 1 -0.10 -0.04 0.15 0.36 0.05 -0.34 0.33 0.05 -0.23 18 1 0.09 0.09 -0.04 -0.29 -0.03 0.12 -0.21 0.01 0.04 19 16 -0.05 -0.01 -0.03 -0.15 0.00 -0.15 0.03 0.00 0.03 28 29 30 A A A Frequencies -- 1104.0110 1131.4030 1150.4883 Red. masses -- 2.5043 1.3013 1.4231 Frc consts -- 1.7984 0.9814 1.1098 IR Inten -- 7.1168 20.6142 8.3995 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.12 -0.01 -0.01 -0.02 0.00 -0.09 -0.03 -0.01 2 6 0.08 0.00 0.02 -0.01 0.00 0.00 0.05 -0.08 0.01 3 6 -0.07 -0.07 -0.02 -0.01 0.02 0.02 -0.03 0.01 -0.01 4 6 -0.02 0.11 -0.05 0.01 -0.01 0.00 -0.02 0.03 -0.01 5 6 0.08 -0.03 0.03 -0.01 0.01 0.00 0.06 0.04 0.01 6 6 -0.02 -0.11 0.01 -0.01 0.03 0.00 -0.08 0.06 -0.01 7 1 0.12 -0.14 0.02 0.01 -0.05 0.01 0.08 -0.41 0.03 8 1 -0.39 0.06 -0.07 0.18 -0.02 0.03 0.46 -0.13 0.06 9 1 -0.43 0.02 -0.11 0.13 0.00 0.02 0.40 0.00 0.04 10 1 0.15 0.12 0.00 -0.03 -0.01 0.00 0.27 0.51 0.00 11 8 0.10 0.04 -0.09 0.04 -0.01 -0.09 0.01 0.01 0.00 12 8 -0.05 0.00 -0.05 -0.02 0.00 -0.02 0.00 0.00 0.00 13 6 -0.12 -0.04 0.12 -0.03 -0.01 0.09 -0.01 -0.02 0.00 14 6 -0.04 -0.03 0.02 0.00 0.00 -0.01 -0.01 0.00 0.01 15 1 0.50 -0.01 -0.11 0.04 -0.03 -0.01 0.12 -0.02 -0.03 16 1 -0.34 -0.01 -0.03 0.00 0.01 0.01 -0.03 -0.01 -0.03 17 1 -0.21 0.02 0.04 0.48 0.01 -0.34 -0.07 -0.02 0.08 18 1 0.09 -0.10 0.01 -0.68 -0.01 0.34 0.15 -0.03 -0.07 19 16 0.02 0.00 0.03 0.01 0.00 0.01 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1156.8481 1199.9717 1236.7660 Red. masses -- 1.4210 1.1320 1.2291 Frc consts -- 1.1205 0.9604 1.1077 IR Inten -- 9.1001 54.8994 25.8622 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.00 0.00 0.00 -0.03 0.04 -0.01 2 6 -0.01 -0.07 0.00 0.00 -0.01 0.00 0.07 0.00 0.01 3 6 0.00 0.09 0.00 -0.01 0.01 0.00 -0.01 -0.04 0.00 4 6 0.02 0.07 -0.01 0.02 0.00 0.02 -0.06 0.02 -0.02 5 6 -0.03 -0.09 0.00 0.01 0.01 -0.01 0.04 -0.01 0.01 6 6 0.03 0.01 0.00 -0.01 0.01 0.00 -0.03 -0.05 0.00 7 1 -0.23 0.59 -0.07 0.03 -0.08 0.01 -0.22 0.50 -0.06 8 1 0.32 -0.10 0.05 0.05 -0.01 0.01 0.30 -0.02 0.04 9 1 -0.40 -0.04 -0.05 -0.20 0.03 0.00 0.37 -0.05 0.04 10 1 0.29 0.37 0.01 0.04 0.08 0.00 -0.20 -0.28 -0.01 11 8 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 12 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.04 -0.05 -0.01 0.00 -0.01 0.01 -0.03 0.01 0.01 14 6 -0.05 -0.03 0.00 0.06 -0.06 -0.04 -0.03 -0.02 -0.01 15 1 0.02 -0.08 -0.01 -0.37 0.57 0.02 0.26 0.33 -0.09 16 1 -0.14 -0.05 -0.10 -0.34 0.19 0.56 0.26 0.07 0.26 17 1 0.15 -0.07 0.03 -0.01 0.01 -0.03 -0.03 0.01 -0.02 18 1 -0.03 0.00 0.02 0.00 0.02 0.01 0.06 0.00 -0.03 19 16 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 34 35 36 A A A Frequencies -- 1245.9251 1265.1673 1268.5946 Red. masses -- 1.2917 1.2151 1.1297 Frc consts -- 1.1814 1.1459 1.0712 IR Inten -- 29.8430 18.1895 26.2019 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.00 0.04 0.00 0.01 0.02 0.00 0.00 2 6 0.01 -0.01 0.00 -0.04 0.03 0.00 -0.03 0.01 0.00 3 6 -0.08 0.02 -0.02 -0.03 0.02 -0.02 -0.01 0.02 -0.01 4 6 0.06 0.05 0.02 0.01 -0.02 0.00 0.01 0.01 0.00 5 6 0.08 -0.01 0.01 -0.02 -0.02 0.00 -0.01 -0.02 0.00 6 6 -0.04 -0.01 0.00 0.04 0.02 0.00 0.02 0.01 0.00 7 1 0.00 0.00 0.00 0.12 -0.20 0.02 0.07 -0.12 0.02 8 1 0.29 -0.04 0.04 0.13 0.01 0.00 -0.04 0.02 0.00 9 1 0.07 -0.01 0.01 -0.17 0.00 -0.03 0.01 -0.02 0.00 10 1 -0.34 -0.42 -0.01 0.05 0.03 0.00 0.02 0.01 0.00 11 8 0.00 -0.01 0.00 -0.02 -0.03 0.02 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 13 6 -0.01 -0.01 0.02 -0.05 -0.01 0.04 -0.04 0.06 -0.03 14 6 0.02 0.00 0.00 -0.05 -0.01 -0.01 -0.04 -0.02 -0.01 15 1 -0.31 -0.26 0.09 0.18 0.11 -0.06 0.10 0.13 -0.04 16 1 -0.45 -0.04 -0.21 0.28 0.01 0.09 0.14 0.01 0.10 17 1 0.27 -0.05 -0.05 0.39 0.03 -0.47 0.45 -0.17 0.48 18 1 0.27 -0.11 -0.10 0.50 0.27 -0.21 0.06 -0.67 -0.03 19 16 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1272.8598 1294.1191 1354.0837 Red. masses -- 1.8498 1.5691 4.1441 Frc consts -- 1.7658 1.5483 4.4768 IR Inten -- 24.5561 39.5688 5.3381 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 0.01 0.05 0.00 -0.16 -0.09 -0.01 2 6 -0.02 -0.04 0.00 -0.06 0.01 -0.01 0.08 -0.15 0.02 3 6 -0.05 0.16 -0.01 -0.09 0.03 0.00 0.20 -0.03 0.02 4 6 0.04 0.12 0.00 0.05 0.00 0.00 0.25 0.04 0.04 5 6 0.00 -0.06 0.00 0.05 -0.03 0.01 0.14 0.09 0.01 6 6 0.00 -0.02 0.00 0.02 0.03 0.00 -0.12 0.15 -0.02 7 1 0.05 -0.08 0.01 0.17 -0.33 0.04 -0.23 0.09 -0.03 8 1 -0.63 0.05 -0.08 0.39 -0.04 0.05 -0.47 -0.08 -0.05 9 1 0.65 -0.12 0.09 -0.34 0.01 -0.04 -0.44 0.15 -0.07 10 1 -0.01 -0.04 0.00 -0.21 -0.28 -0.01 -0.34 -0.17 -0.03 11 8 -0.01 0.00 0.01 0.00 0.02 0.00 -0.02 -0.01 0.01 12 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 13 6 0.09 -0.09 0.00 0.12 -0.05 -0.02 -0.09 0.06 -0.02 14 6 -0.09 -0.06 -0.01 -0.10 -0.02 -0.01 -0.20 -0.07 -0.02 15 1 0.05 0.14 -0.04 0.19 0.09 -0.07 0.05 0.03 -0.05 16 1 -0.07 0.00 0.10 0.30 -0.01 0.08 0.16 -0.05 0.03 17 1 0.04 -0.03 -0.08 -0.40 0.02 0.16 0.07 0.03 -0.07 18 1 -0.01 0.14 0.02 -0.27 0.01 0.13 -0.01 0.09 -0.03 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 40 41 42 A A A Frequencies -- 1490.1665 1532.2993 1638.7902 Red. masses -- 4.9344 5.0431 10.4077 Frc consts -- 6.4558 6.9764 16.4684 IR Inten -- 14.7428 38.8637 4.0135 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 0.17 -0.03 0.06 0.18 -0.01 -0.16 0.45 -0.05 2 6 -0.03 -0.18 0.01 -0.21 -0.02 -0.02 0.15 -0.21 0.03 3 6 0.26 0.04 0.03 0.16 -0.23 0.03 0.04 0.38 -0.02 4 6 -0.23 0.11 -0.04 0.25 0.20 0.03 0.13 -0.47 0.05 5 6 -0.04 -0.18 0.01 -0.21 0.07 -0.03 -0.13 0.19 -0.03 6 6 0.24 0.13 0.02 0.01 -0.19 0.01 -0.06 -0.33 0.01 7 1 0.13 -0.52 0.05 0.16 -0.15 0.03 0.06 -0.12 0.02 8 1 0.04 -0.16 0.01 0.46 -0.10 0.06 -0.10 -0.09 0.00 9 1 -0.04 -0.15 0.00 0.49 -0.01 0.06 0.02 0.08 0.00 10 1 -0.23 -0.47 0.00 0.20 0.13 0.02 0.11 0.02 0.01 11 8 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.07 0.02 -0.01 -0.04 0.06 -0.02 0.00 -0.03 0.00 14 6 0.08 0.00 0.01 -0.09 -0.06 -0.01 -0.01 0.03 -0.01 15 1 0.01 0.04 0.00 -0.08 -0.01 0.02 0.03 -0.04 -0.01 16 1 -0.12 0.01 0.00 -0.13 -0.03 -0.03 0.23 -0.01 0.04 17 1 0.07 -0.01 -0.04 -0.15 0.05 -0.03 0.17 -0.03 0.02 18 1 -0.02 0.08 0.00 -0.08 0.06 0.03 0.04 0.00 -0.02 19 16 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 -- 1649.9041 2652.9922 2655.3472 Red. masses -- 10.9553 1.0843 1.0856 Frc consts -- 17.5709 4.4963 4.5100 IR Inten -- 16.7920 66.9262 88.5699 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.47 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 0.20 0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.25 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.47 0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.33 -0.23 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.08 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.13 -0.04 0.01 0.00 0.01 0.00 0.00 0.01 0.00 9 1 -0.14 0.06 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 10 1 0.01 0.13 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.03 0.00 -0.01 0.01 0.02 0.03 0.03 0.04 0.06 14 6 0.03 0.01 0.01 -0.01 0.04 -0.07 0.00 -0.02 0.03 15 1 0.04 0.02 -0.03 0.16 0.08 0.71 -0.07 -0.03 -0.32 16 1 0.00 0.00 0.02 -0.04 -0.51 0.15 0.02 0.23 -0.07 17 1 0.12 -0.02 -0.01 -0.04 -0.23 -0.04 -0.09 -0.52 -0.10 18 1 -0.02 0.07 0.02 -0.13 0.01 -0.31 -0.28 0.01 -0.68 19 16 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 -- 2719.9706 2734.2827 2747.4243 Red. masses -- 1.0459 1.0503 1.0696 Frc consts -- 4.5588 4.6264 4.7569 IR Inten -- 60.5133 89.7544 14.0081 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 0.04 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 3 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 -0.01 7 1 0.00 0.00 0.00 0.02 0.01 0.00 -0.48 -0.21 -0.04 8 1 -0.01 -0.06 0.00 0.00 0.01 0.00 0.07 0.52 -0.02 9 1 0.00 0.00 0.00 -0.01 -0.12 0.01 0.04 0.34 -0.02 10 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.45 -0.33 0.08 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.01 -0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.01 -0.06 -0.02 0.00 0.00 0.00 15 1 0.01 0.00 0.04 0.12 0.03 0.57 0.01 0.00 0.03 16 1 0.00 0.06 -0.02 0.04 0.74 -0.27 0.00 0.05 -0.02 17 1 0.15 0.76 0.19 -0.01 -0.05 -0.01 0.01 0.03 0.01 18 1 -0.22 -0.03 -0.54 0.02 0.00 0.04 -0.01 0.00 -0.02 19 16 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 -- 2752.0958 2757.7818 2766.7529 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7761 4.8023 4.8670 IR Inten -- 64.7046 213.2636 135.8878 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.04 -0.02 0.00 -0.04 -0.02 0.00 2 6 -0.01 -0.05 0.00 -0.01 -0.02 0.00 -0.01 -0.03 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 0.01 0.02 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 6 6 0.04 -0.02 0.01 0.01 -0.01 0.00 -0.03 0.03 -0.01 7 1 -0.15 -0.07 -0.01 0.53 0.23 0.05 0.54 0.24 0.05 8 1 0.09 0.69 -0.03 0.04 0.31 -0.01 0.04 0.35 -0.01 9 1 -0.04 -0.32 0.02 0.08 0.71 -0.04 -0.06 -0.48 0.03 10 1 -0.48 0.36 -0.09 -0.15 0.11 -0.03 0.41 -0.31 0.07 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 -0.02 0.01 0.00 0.03 -0.01 0.00 -0.04 16 1 0.00 -0.04 0.01 0.00 0.06 -0.02 0.00 -0.06 0.02 17 1 0.00 0.03 0.01 0.00 0.01 0.00 0.01 0.03 0.01 18 1 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 16 and mass 31.97207 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 744.099052620.959403181.22115 X 0.99998 -0.00026 0.00617 Y 0.00032 0.99996 -0.00942 Z -0.00616 0.00942 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11640 0.03305 0.02723 Rotational constants (GHZ): 2.42540 0.68858 0.56731 Zero-point vibrational energy 356047.3 (Joules/Mol) 85.09735 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.32 166.47 211.68 340.54 389.66 (Kelvin) 426.61 490.79 505.58 620.29 641.21 674.24 803.29 832.32 925.73 995.90 1068.83 1148.72 1195.62 1241.34 1267.98 1298.27 1365.59 1397.92 1416.99 1508.11 1536.58 1560.63 1588.42 1627.83 1655.29 1664.44 1726.49 1779.43 1792.61 1820.29 1825.22 1831.36 1861.95 1948.22 2144.01 2204.63 2357.85 2373.84 3817.06 3820.45 3913.43 3934.02 3952.93 3959.65 3967.83 3980.74 Zero-point correction= 0.135611 (Hartree/Particle) Thermal correction to Energy= 0.145000 Thermal correction to Enthalpy= 0.145944 Thermal correction to Gibbs Free Energy= 0.100421 Sum of electronic and zero-point Energies= 0.056643 Sum of electronic and thermal Energies= 0.066032 Sum of electronic and thermal Enthalpies= 0.066976 Sum of electronic and thermal Free Energies= 0.021454 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.989 36.541 95.811 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 89.211 30.580 24.339 Vibration 1 0.595 1.979 4.978 Vibration 2 0.608 1.936 3.171 Vibration 3 0.617 1.906 2.709 Vibration 4 0.656 1.785 1.828 Vibration 5 0.675 1.727 1.591 Vibration 6 0.690 1.680 1.437 Vibration 7 0.721 1.593 1.207 Vibration 8 0.728 1.572 1.160 Vibration 9 0.792 1.402 0.855 Vibration 10 0.805 1.370 0.809 Vibration 11 0.826 1.320 0.741 Vibration 12 0.914 1.122 0.527 Vibration 13 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.644800D-46 -46.190575 -106.357730 Total V=0 0.153511D+17 16.186140 37.269965 Vib (Bot) 0.844737D-60 -60.073278 -138.323835 Vib (Bot) 1 0.448633D+01 0.651891 1.501035 Vib (Bot) 2 0.176800D+01 0.247482 0.569848 Vib (Bot) 3 0.137936D+01 0.139677 0.321618 Vib (Bot) 4 0.829682D+00 -0.081089 -0.186713 Vib (Bot) 5 0.713298D+00 -0.146729 -0.337856 Vib (Bot) 6 0.642645D+00 -0.192029 -0.442162 Vib (Bot) 7 0.543956D+00 -0.264436 -0.608886 Vib (Bot) 8 0.524576D+00 -0.280192 -0.645165 Vib (Bot) 9 0.403795D+00 -0.393839 -0.906847 Vib (Bot) 10 0.386144D+00 -0.413250 -0.951544 Vib (Bot) 11 0.360356D+00 -0.443268 -1.020663 Vib (Bot) 12 0.278836D+00 -0.554651 -1.277131 Vib (Bot) 13 0.263812D+00 -0.578706 -1.332520 Vib (V=0) 0.201112D+03 2.303437 5.303860 Vib (V=0) 1 0.501410D+01 0.700193 1.612255 Vib (V=0) 2 0.233734D+01 0.368722 0.849014 Vib (V=0) 3 0.196718D+01 0.293845 0.676603 Vib (V=0) 4 0.146870D+01 0.166932 0.384375 Vib (V=0) 5 0.137109D+01 0.137065 0.315604 Vib (V=0) 6 0.131424D+01 0.118676 0.273261 Vib (V=0) 7 0.123884D+01 0.093016 0.214178 Vib (V=0) 8 0.122469D+01 0.088027 0.202690 Vib (V=0) 9 0.114269D+01 0.057928 0.133385 Vib (V=0) 10 0.113175D+01 0.053750 0.123765 Vib (V=0) 11 0.111632D+01 0.047791 0.110042 Vib (V=0) 12 0.107249D+01 0.030395 0.069987 Vib (V=0) 13 0.106533D+01 0.027484 0.063283 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891639D+06 5.950189 13.700816 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009089 0.000004682 0.000002274 2 6 0.000005660 0.000007624 -0.000002271 3 6 0.000011125 -0.000014028 0.000002187 4 6 -0.000013322 0.000016727 0.000000887 5 6 0.000011166 0.000002633 -0.000001054 6 6 0.000000760 -0.000010477 -0.000000773 7 1 -0.000000263 -0.000000730 -0.000000965 8 1 0.000000455 -0.000000612 0.000001113 9 1 -0.000000448 -0.000000163 0.000000510 10 1 -0.000000790 0.000000668 0.000000611 11 8 -0.000002323 0.000007521 -0.000002169 12 8 -0.000000385 -0.000007430 0.000008889 13 6 -0.000020619 0.000005401 0.000002565 14 6 -0.000004718 -0.000035996 -0.000007283 15 1 -0.000004426 0.000009954 0.000003157 16 1 -0.000001110 0.000007826 -0.000002955 17 1 0.000005841 0.000001301 -0.000003498 18 1 0.000005012 0.000000327 0.000001475 19 16 0.000017473 0.000004771 -0.000002699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035996 RMS 0.000008252 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013123 RMS 0.000003739 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 --- 0.00110 0.00604 0.00682 0.01161 0.01233 Eigenvalues --- 0.01781 0.01823 0.02267 0.02699 0.02777 Eigenvalues --- 0.02997 0.03304 0.03747 0.04167 0.04468 Eigenvalues --- 0.06089 0.07070 0.08311 0.08369 0.08940 Eigenvalues --- 0.09099 0.10927 0.11037 0.11093 0.11840 Eigenvalues --- 0.14165 0.14528 0.15188 0.15632 0.16198 Eigenvalues --- 0.16384 0.19373 0.21233 0.24580 0.25088 Eigenvalues --- 0.25230 0.25794 0.26356 0.26460 0.27383 Eigenvalues --- 0.27934 0.28123 0.33877 0.38439 0.40295 Eigenvalues --- 0.48159 0.49198 0.52693 0.53113 0.53612 Eigenvalues --- 0.68712 Angle between quadratic step and forces= 58.76 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009360 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63821 0.00001 0.00000 0.00004 0.00004 2.63825 R2 2.64473 -0.00001 0.00000 -0.00004 -0.00004 2.64469 R3 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R4 2.64723 -0.00001 0.00000 -0.00004 -0.00004 2.64719 R5 2.05885 0.00000 0.00000 0.00000 0.00000 2.05886 R6 2.66172 0.00001 0.00000 0.00005 0.00005 2.66178 R7 2.83892 -0.00001 0.00000 -0.00004 -0.00004 2.83888 R8 2.65594 -0.00001 0.00000 -0.00004 -0.00004 2.65590 R9 2.80363 -0.00001 0.00000 -0.00004 -0.00004 2.80359 R10 2.63721 0.00001 0.00000 0.00004 0.00004 2.63724 R11 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R12 2.05840 0.00000 0.00000 0.00000 0.00000 2.05841 R13 2.70754 0.00000 0.00000 0.00002 0.00002 2.70755 R14 3.17317 -0.00001 0.00000 -0.00003 -0.00003 3.17314 R15 2.76840 -0.00001 0.00000 -0.00003 -0.00003 2.76838 R16 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 R17 2.09200 0.00000 0.00000 0.00001 0.00001 2.09201 R18 2.10316 0.00000 0.00000 -0.00002 -0.00002 2.10314 R19 2.08981 0.00001 0.00000 0.00003 0.00003 2.08984 R20 3.47978 0.00001 0.00000 0.00007 0.00007 3.47985 A1 2.09266 0.00000 0.00000 0.00000 0.00000 2.09265 A2 2.09525 0.00000 0.00000 -0.00002 -0.00002 2.09523 A3 2.09526 0.00000 0.00000 0.00002 0.00002 2.09528 A4 2.09843 0.00000 0.00000 0.00001 0.00001 2.09843 A5 2.09142 0.00000 0.00000 -0.00002 -0.00002 2.09141 A6 2.09333 0.00000 0.00000 0.00001 0.00001 2.09334 A7 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A8 2.10678 0.00000 0.00000 0.00006 0.00006 2.10684 A9 2.08063 0.00000 0.00000 -0.00006 -0.00006 2.08057 A10 2.08226 0.00000 0.00000 -0.00001 -0.00001 2.08226 A11 2.10395 -0.00001 0.00000 -0.00005 -0.00005 2.10391 A12 2.09655 0.00001 0.00000 0.00005 0.00005 2.09660 A13 2.09960 0.00000 0.00000 0.00001 0.00001 2.09960 A14 2.09366 0.00000 0.00000 0.00002 0.00002 2.09368 A15 2.08989 0.00000 0.00000 -0.00002 -0.00002 2.08987 A16 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A17 2.09278 0.00000 0.00000 0.00002 0.00002 2.09280 A18 2.09226 0.00000 0.00000 -0.00002 -0.00002 2.09224 A19 2.08420 0.00000 0.00000 -0.00006 -0.00006 2.08414 A20 1.90108 0.00000 0.00000 -0.00002 -0.00002 1.90105 A21 1.97780 0.00000 0.00000 0.00008 0.00008 1.97787 A22 1.96471 0.00000 0.00000 0.00005 0.00005 1.96476 A23 1.79465 0.00000 0.00000 0.00001 0.00001 1.79466 A24 1.91533 0.00000 0.00000 -0.00003 -0.00003 1.91530 A25 1.90232 0.00000 0.00000 -0.00009 -0.00009 1.90223 A26 1.91806 0.00000 0.00000 0.00010 0.00010 1.91816 A27 1.96183 0.00000 0.00000 0.00002 0.00002 1.96184 A28 1.98114 0.00000 0.00000 0.00003 0.00003 1.98117 A29 1.82844 -0.00001 0.00000 -0.00015 -0.00015 1.82830 A30 1.89508 0.00000 0.00000 0.00003 0.00003 1.89511 A31 1.87185 0.00000 0.00000 -0.00005 -0.00005 1.87180 A32 1.91209 0.00000 0.00000 -0.00004 -0.00004 1.91205 A33 1.77652 -0.00001 0.00000 -0.00006 -0.00006 1.77646 A34 1.80181 0.00001 0.00000 0.00007 0.00007 1.80188 D1 -0.01327 0.00000 0.00000 -0.00001 -0.00001 -0.01328 D2 3.12613 0.00000 0.00000 -0.00004 -0.00004 3.12609 D3 3.13427 0.00000 0.00000 -0.00003 -0.00003 3.13424 D4 -0.00952 0.00000 0.00000 -0.00005 -0.00005 -0.00957 D5 0.01087 0.00000 0.00000 0.00001 0.00001 0.01087 D6 -3.13223 0.00000 0.00000 0.00002 0.00002 -3.13221 D7 -3.13667 0.00000 0.00000 0.00002 0.00002 -3.13665 D8 0.00341 0.00000 0.00000 0.00004 0.00004 0.00345 D9 0.00051 0.00000 0.00000 0.00000 0.00000 0.00051 D10 3.10252 0.00000 0.00000 0.00000 0.00000 3.10252 D11 -3.13889 0.00000 0.00000 0.00003 0.00003 -3.13886 D12 -0.03687 0.00000 0.00000 0.00002 0.00002 -0.03685 D13 0.01454 0.00000 0.00000 0.00001 0.00001 0.01456 D14 -3.09585 0.00000 0.00000 -0.00002 -0.00002 -3.09587 D15 -3.08807 0.00000 0.00000 0.00002 0.00002 -3.08805 D16 0.08472 0.00000 0.00000 -0.00002 -0.00002 0.08471 D17 -2.26252 0.00000 0.00000 0.00016 0.00016 -2.26237 D18 -0.27657 0.00000 0.00000 0.00019 0.00019 -0.27637 D19 1.89225 0.00000 0.00000 0.00018 0.00018 1.89243 D20 0.83982 0.00000 0.00000 0.00016 0.00016 0.83997 D21 2.82578 0.00000 0.00000 0.00019 0.00019 2.82597 D22 -1.28860 0.00000 0.00000 0.00018 0.00018 -1.28842 D23 -0.01698 0.00000 0.00000 -0.00002 -0.00002 -0.01700 D24 3.13335 0.00000 0.00000 -0.00003 -0.00003 3.13333 D25 3.09355 0.00000 0.00000 0.00001 0.00001 3.09356 D26 -0.03930 0.00000 0.00000 0.00001 0.00001 -0.03930 D27 1.41793 0.00000 0.00000 0.00007 0.00007 1.41800 D28 -2.83629 0.00000 0.00000 -0.00004 -0.00004 -2.83632 D29 -0.70793 0.00000 0.00000 -0.00006 -0.00006 -0.70799 D30 -1.69222 0.00000 0.00000 0.00004 0.00004 -1.69218 D31 0.33676 0.00000 0.00000 -0.00007 -0.00007 0.33669 D32 2.46512 0.00000 0.00000 -0.00010 -0.00010 2.46502 D33 0.00435 0.00000 0.00000 0.00001 0.00001 0.00436 D34 -3.13574 0.00000 0.00000 0.00000 0.00000 -3.13574 D35 3.13722 0.00000 0.00000 0.00002 0.00002 3.13724 D36 -0.00286 0.00000 0.00000 0.00000 0.00000 -0.00286 D37 -1.10346 -0.00001 0.00000 -0.00023 -0.00023 -1.10369 D38 3.07695 -0.00001 0.00000 -0.00031 -0.00031 3.07664 D39 1.05461 0.00000 0.00000 -0.00020 -0.00020 1.05441 D40 -1.43344 -0.00001 0.00000 0.00008 0.00008 -1.43336 D41 0.46555 0.00000 0.00000 0.00012 0.00012 0.46567 D42 0.41586 0.00000 0.00000 0.00001 0.00001 0.41587 D43 2.39854 0.00000 0.00000 -0.00003 -0.00003 2.39850 D44 -1.72274 0.00000 0.00000 -0.00016 -0.00016 -1.72290 D45 0.25993 -0.00001 0.00000 -0.00020 -0.00020 0.25973 D46 2.59353 0.00000 0.00000 0.00002 0.00002 2.59354 D47 -1.70699 0.00000 0.00000 -0.00002 -0.00002 -1.70701 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000440 0.001800 YES RMS Displacement 0.000094 0.001200 YES Predicted change in Energy=-7.651162D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3961 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0884 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4009 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0895 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4085 -DE/DX = 0.0 ! ! R7 R(3,13) 1.5023 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4055 -DE/DX = 0.0 ! ! R9 R(4,14) 1.4836 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3955 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0884 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0893 -DE/DX = 0.0 ! ! R13 R(11,13) 1.4328 -DE/DX = 0.0 ! ! R14 R(11,19) 1.6792 -DE/DX = 0.0 ! ! R15 R(12,19) 1.465 -DE/DX = 0.0 ! ! R16 R(13,17) 1.1088 -DE/DX = 0.0 ! ! R17 R(13,18) 1.107 -DE/DX = 0.0 ! ! R18 R(14,15) 1.1129 -DE/DX = 0.0 ! ! R19 R(14,16) 1.1059 -DE/DX = 0.0 ! ! R20 R(14,19) 1.8414 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9005 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.0488 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.0498 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.231 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8298 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.9391 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0406 -DE/DX = 0.0 ! ! A8 A(2,3,13) 120.7095 -DE/DX = 0.0 ! ! A9 A(4,3,13) 119.2116 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.3048 -DE/DX = 0.0 ! ! A11 A(3,4,14) 120.5477 -DE/DX = 0.0 ! ! A12 A(5,4,14) 120.1232 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.298 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.958 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.7421 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.215 -DE/DX = 0.0 ! ! A17 A(1,6,10) 119.9073 -DE/DX = 0.0 ! ! A18 A(5,6,10) 119.8777 -DE/DX = 0.0 ! ! A19 A(13,11,19) 119.4158 -DE/DX = 0.0 ! ! A20 A(3,13,11) 108.9237 -DE/DX = 0.0 ! ! A21 A(3,13,17) 113.3194 -DE/DX = 0.0 ! ! A22 A(3,13,18) 112.5695 -DE/DX = 0.0 ! ! A23 A(11,13,17) 102.826 -DE/DX = 0.0 ! ! A24 A(11,13,18) 109.7404 -DE/DX = 0.0 ! ! A25 A(17,13,18) 108.995 -DE/DX = 0.0 ! ! A26 A(4,14,15) 109.8968 -DE/DX = 0.0 ! ! A27 A(4,14,16) 112.4044 -DE/DX = 0.0 ! ! A28 A(4,14,19) 113.5112 -DE/DX = 0.0 ! ! A29 A(15,14,16) 104.762 -DE/DX = 0.0 ! ! A30 A(15,14,19) 108.58 -DE/DX = 0.0 ! ! A31 A(16,14,19) 107.2489 -DE/DX = 0.0 ! ! A32 A(11,19,12) 109.5547 -DE/DX = 0.0 ! ! A33 A(11,19,14) 101.7869 -DE/DX = 0.0 ! ! A34 A(12,19,14) 103.2359 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.7604 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.114 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.5802 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.5454 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.6226 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.4637 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.7181 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.1957 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0291 -DE/DX = 0.0 ! ! D10 D(1,2,3,13) 177.7616 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.8452 -DE/DX = 0.0 ! ! D12 D(8,2,3,13) -2.1127 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8333 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) -177.3793 -DE/DX = 0.0 ! ! D15 D(13,3,4,5) -176.9331 -DE/DX = 0.0 ! ! D16 D(13,3,4,14) 4.8543 -DE/DX = 0.0 ! ! D17 D(2,3,13,11) -129.6331 -DE/DX = 0.0 ! ! D18 D(2,3,13,17) -15.8461 -DE/DX = 0.0 ! ! D19 D(2,3,13,18) 108.4177 -DE/DX = 0.0 ! ! D20 D(4,3,13,11) 48.118 -DE/DX = 0.0 ! ! D21 D(4,3,13,17) 161.905 -DE/DX = 0.0 ! ! D22 D(4,3,13,18) -73.8312 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.9728 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) 179.5279 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 177.2475 -DE/DX = 0.0 ! ! D26 D(14,4,5,9) -2.2518 -DE/DX = 0.0 ! ! D27 D(3,4,14,15) 81.2412 -DE/DX = 0.0 ! ! D28 D(3,4,14,16) -162.5072 -DE/DX = 0.0 ! ! D29 D(3,4,14,19) -40.5611 -DE/DX = 0.0 ! ! D30 D(5,4,14,15) -96.9568 -DE/DX = 0.0 ! ! D31 D(5,4,14,16) 19.2948 -DE/DX = 0.0 ! ! D32 D(5,4,14,19) 141.2409 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.2493 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -179.6644 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.7497 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.1641 -DE/DX = 0.0 ! ! D37 D(19,11,13,3) -63.2236 -DE/DX = 0.0 ! ! D38 D(19,11,13,17) 176.2963 -DE/DX = 0.0 ! ! D39 D(19,11,13,18) 60.4247 -DE/DX = 0.0 ! ! D40 D(13,11,19,12) -82.1298 -DE/DX = 0.0 ! ! D41 D(13,11,19,14) 26.674 -DE/DX = 0.0 ! ! D42 D(4,14,19,11) 23.8272 -DE/DX = 0.0 ! ! D43 D(4,14,19,12) 137.426 -DE/DX = 0.0 ! ! D44 D(15,14,19,11) -98.7058 -DE/DX = 0.0 ! ! D45 D(15,14,19,12) 14.893 -DE/DX = 0.0 ! ! D46 D(16,14,19,11) 148.5981 -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 Wed Nov 15 20:20:35 2017.