Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3916. 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\endo 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 -2.36627 0.4369 -0.81039 C -0.99347 0.4369 -0.81039 C -0.27154 1.66202 -0.81039 C -0.98941 2.88588 -0.81002 C -2.41082 2.85651 -0.80987 C -3.08233 1.65853 -0.81016 H -2.92701 -0.50945 -0.81047 H -0.42868 -0.50743 -0.81062 H -2.95806 3.81097 -0.80978 H -4.18196 1.63217 -0.81005 O 1.82222 2.88878 -0.81064 O 0.12155 3.29905 -0.16469 C 1.15019 1.69156 -0.81065 C -0.26666 4.11061 -0.8099 H -0.55959 4.65479 -1.68338 H -0.55304 4.65772 0.06391 H 1.47582 1.14855 0.05191 H 1.47549 1.14876 -1.67347 S 1.10621 4.11068 -0.81018 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) 81.87 estimate D2E/DX2 ! ! A33 A(11,19,14) 120.3669 estimate D2E/DX2 ! ! A34 A(12,19,14) 46.4743 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) 27.12 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) -38.5003 estimate D2E/DX2 ! ! D44 D(15,14,19,11) -121.9076 estimate D2E/DX2 ! ! D45 D(15,14,19,12) -160.4107 estimate D2E/DX2 ! ! D46 D(16,14,19,11) 122.0685 estimate D2E/DX2 ! ! D47 D(16,14,19,12) 83.5655 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 -2.366274 0.436895 -0.810389 2 6 0 -0.993473 0.436895 -0.810389 3 6 0 -0.271535 1.662016 -0.810389 4 6 0 -0.989405 2.885882 -0.810019 5 6 0 -2.410821 2.856509 -0.809865 6 6 0 -3.082326 1.658534 -0.810155 7 1 0 -2.927005 -0.509451 -0.810469 8 1 0 -0.428684 -0.507427 -0.810617 9 1 0 -2.958062 3.810965 -0.809783 10 1 0 -4.181963 1.632167 -0.810053 11 8 0 1.822218 2.888784 -0.810636 12 8 0 0.121553 3.299045 -0.164693 13 6 0 1.150192 1.691559 -0.810652 14 6 0 -0.266655 4.110608 -0.809904 15 1 0 -0.559590 4.654793 -1.683375 16 1 0 -0.553036 4.657718 0.063913 17 1 0 1.475816 1.148554 0.051911 18 1 0 1.475492 1.148758 -1.673466 19 16 0 1.106206 4.110676 -0.810177 --------------------------------------------------------------------- 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 3.846831 3.138807 1.803138 1.349584 2.650472 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 3.656876 4.920912 3.899899 3.187826 4.659960 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 1.864891 0.000000 13 C 1.372941 2.014788 0.000000 14 C 2.419968 1.107085 2.803436 0.000000 15 H 3.090869 2.146719 3.530688 1.070000 0.000000 16 H 3.088009 1.534055 3.530432 1.070000 1.747303 17 H 1.972912 2.550600 1.070000 3.542978 4.409967 18 H 1.972912 2.955212 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 2.874390 0.580611 -0.004779 2 6 0 1.751761 1.370724 -0.007870 3 6 0 0.456511 0.784604 -0.037981 4 6 0 0.339402 -0.629175 -0.064450 5 6 0 1.518684 -1.423256 -0.060412 6 6 0 2.757077 -0.830298 -0.031337 7 1 0 3.877418 1.031595 0.018406 8 1 0 1.833216 2.467846 0.012586 9 1 0 1.417050 -2.518561 -0.081290 10 1 0 3.671491 -1.441637 -0.028146 11 8 0 -1.961505 0.986687 -0.071465 12 8 0 -0.816638 -0.338991 0.568592 13 6 0 -0.723121 1.578727 -0.042132 14 6 0 -0.956287 -1.214506 -0.094438 15 1 0 -1.016536 -1.812541 -0.979663 16 1 0 -1.050176 -1.842119 0.767065 17 1 0 -0.690117 2.194804 0.832088 18 1 0 -0.663705 2.225021 -0.892822 19 16 0 -2.078999 -0.424410 -0.097803 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7580306 0.9496306 0.7243830 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.431809302582 1.097196019185 -0.009031546377 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 3.310348672169 2.590292571837 -0.014872796939 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 0.862680684362 1.482686605267 -0.071772856295 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 0.641376583748 -1.188968010632 -0.121792402266 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 2.869896026814 -2.689563607709 -0.114162793644 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 5.210120982817 -1.569036031923 -0.059217912695 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 7.327258354452 1.949431901123 0.034782886804 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 3.464276908253 4.663553198072 0.023784031373 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 2.677835906803 -4.759390631961 -0.153615371430 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 6.938111842999 -2.724298352073 -0.053187783338 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 -3.706707821579 1.864568453637 -0.135048970135 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 -1.543222760789 -0.640600930429 1.074483614665 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 -1.366501061039 2.983361454992 -0.079617181463 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 -1.807120071985 -2.295084400831 -0.178461302323 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 -1.920974806219 -3.425206099680 -1.851295485852 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 -1.984545792712 -3.481100821082 1.449542800310 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 -1.304131542510 4.147578928867 1.572417879221 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 -1.254220871368 4.204680242941 -1.687188555410 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 -3.928739503598 -0.802018509561 -0.184821550370 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 371.5034727697 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) = 0.958375979967 A.U. after 41 cycles NFock= 40 Conv=0.81D-08 -V/T= 1.0268 ********************************************************************** 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 -- -1.64754 -1.24124 -1.15238 -1.05914 -0.99455 Alpha occ. eigenvalues -- -0.98775 -0.91703 -0.88994 -0.82833 -0.73047 Alpha occ. eigenvalues -- -0.69818 -0.68167 -0.65404 -0.60108 -0.59420 Alpha occ. eigenvalues -- -0.55870 -0.54159 -0.53442 -0.51272 -0.49521 Alpha occ. eigenvalues -- -0.45631 -0.44083 -0.43401 -0.42202 -0.37897 Alpha occ. eigenvalues -- -0.35799 -0.34322 -0.28607 -0.26285 Alpha virt. eigenvalues -- -0.02549 0.00925 0.02100 0.06121 0.07260 Alpha virt. eigenvalues -- 0.10215 0.11555 0.12377 0.15552 0.16698 Alpha virt. eigenvalues -- 0.17143 0.18414 0.18621 0.19030 0.19491 Alpha virt. eigenvalues -- 0.20172 0.20658 0.21569 0.21899 0.22359 Alpha virt. eigenvalues -- 0.23172 0.23508 0.23983 0.31630 0.31766 Alpha virt. eigenvalues -- 0.32787 0.33156 0.35989 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.64754 -1.24124 -1.15238 -1.05914 -0.99455 1 1 C 1S -0.00283 -0.01659 0.10690 0.36567 -0.22894 2 1PX -0.00022 0.01006 -0.06177 -0.10134 0.06943 3 1PY -0.00013 0.00455 -0.01369 -0.06430 -0.06483 4 1PZ 0.00005 -0.00014 -0.00042 -0.00392 -0.00002 5 2 C 1S -0.00260 -0.01342 0.17998 0.28761 -0.35679 6 1PX -0.00485 -0.00375 -0.07103 0.05531 0.02173 7 1PY -0.00355 0.01556 -0.06397 -0.11270 0.01696 8 1PZ 0.00040 -0.00129 0.00124 -0.00625 0.00114 9 3 C 1S 0.06629 0.00009 0.41487 0.09805 -0.22943 10 1PX -0.05654 -0.05426 -0.07374 0.17293 -0.04713 11 1PY -0.05423 0.06873 -0.06588 -0.02972 -0.19874 12 1PZ 0.00289 -0.00857 0.02021 -0.02336 -0.00745 13 4 C 1S 0.19487 -0.19942 0.34796 0.15464 0.30187 14 1PX -0.18635 0.07206 -0.01197 0.18668 -0.01687 15 1PY 0.00564 0.04918 0.15201 -0.06519 -0.16767 16 1PZ 0.03761 -0.05619 0.05071 -0.06834 0.00346 17 5 C 1S 0.01273 -0.07394 0.14030 0.35478 0.24206 18 1PX -0.02899 0.04648 -0.03263 0.05128 -0.10769 19 1PY 0.00530 -0.01977 0.07979 0.10325 -0.00147 20 1PZ 0.00309 -0.00757 0.00735 -0.00853 -0.00074 21 6 C 1S -0.00446 -0.02127 0.10278 0.38980 -0.00719 22 1PX -0.00090 0.01792 -0.05257 -0.10238 -0.05887 23 1PY 0.00071 -0.00231 0.02762 0.06479 -0.09754 24 1PZ 0.00063 -0.00131 0.00111 -0.00295 -0.00224 25 7 H 1S -0.00099 -0.00298 0.02326 0.11243 -0.08704 26 8 H 1S -0.00118 0.00102 0.05552 0.08063 -0.15504 27 9 H 1S 0.00816 -0.02820 0.03064 0.11400 0.11479 28 10 H 1S -0.00155 -0.00367 0.02213 0.12226 -0.00066 29 11 O 1S 0.10488 0.62467 0.18498 -0.00637 0.36606 30 1PX 0.05092 0.11835 0.15049 -0.07900 -0.04598 31 1PY -0.09378 -0.18490 0.10187 -0.10918 -0.01513 32 1PZ 0.00378 0.00816 -0.00260 -0.02247 -0.04277 33 12 O 1S 0.54411 -0.14642 0.10847 -0.28965 -0.17618 34 1PX -0.07212 -0.21641 0.32170 -0.08711 0.24542 35 1PY -0.16066 0.22650 0.14958 -0.05863 -0.11006 36 1PZ -0.22014 0.01240 -0.04867 -0.03284 -0.05523 37 13 C 1S 0.05422 0.19857 0.35191 -0.11881 -0.19459 38 1PX -0.01275 -0.13756 0.02567 0.03871 -0.18312 39 1PY -0.06017 -0.09815 -0.09242 0.01200 -0.03851 40 1PZ 0.00004 -0.00007 0.00540 -0.01557 -0.02189 41 14 C 1S 0.42430 -0.15731 -0.13641 0.16955 0.13414 42 1PX -0.00578 -0.16138 0.23938 -0.08552 0.22001 43 1PY 0.24333 0.00651 0.07279 -0.11143 -0.09581 44 1PZ 0.12774 -0.09739 -0.01109 -0.11849 -0.07272 45 15 H 1S 0.09306 -0.03611 -0.06774 0.13872 0.10239 46 16 H 1S 0.14358 -0.08959 -0.08925 0.07210 0.05142 47 17 H 1S 0.01202 0.06266 0.13559 -0.05075 -0.11181 48 18 H 1S 0.01169 0.06064 0.13161 -0.03916 -0.09853 49 19 S 1S 0.38372 0.37040 -0.27218 0.24798 -0.06936 50 1PX 0.26497 0.03216 -0.02390 0.00222 -0.06708 51 1PY -0.01556 0.28958 0.14187 -0.05905 0.10833 52 1PZ 0.05692 0.00180 -0.03329 -0.05611 -0.09448 53 1D 0 -0.03375 -0.02841 0.00138 -0.01138 -0.01945 54 1D+1 0.02813 0.00134 -0.01826 -0.01646 -0.03631 55 1D-1 -0.00183 0.01080 0.00069 0.00187 -0.00570 56 1D+2 0.03284 -0.06278 -0.00193 -0.02832 -0.05110 57 1D-2 -0.01961 0.02863 0.03720 -0.02540 -0.00791 6 7 8 9 10 O O O O O Eigenvalues -- -0.98775 -0.91703 -0.88994 -0.82833 -0.73047 1 1 C 1S 0.22284 0.06644 0.30221 0.31187 0.09482 2 1PX -0.00621 0.06565 -0.05310 0.15939 -0.07498 3 1PY -0.06710 -0.12434 0.18517 -0.13959 0.22952 4 1PZ 0.00057 -0.00091 0.00245 -0.00187 -0.00275 5 2 C 1S 0.00617 -0.15787 0.33678 -0.23766 0.08882 6 1PX 0.12850 0.05733 0.16091 0.18113 0.24186 7 1PY -0.05812 0.03007 0.00330 -0.05993 0.00618 8 1PZ 0.00801 0.00105 0.00121 -0.00071 -0.00677 9 3 C 1S -0.19854 -0.22156 -0.11920 -0.12769 -0.21556 10 1PX 0.09158 -0.09157 0.15219 -0.19653 0.01045 11 1PY -0.10475 0.14869 0.05609 -0.12341 -0.12386 12 1PZ 0.03639 -0.00253 -0.00004 -0.01770 -0.03505 13 4 C 1S -0.07506 -0.18396 -0.04621 -0.04473 0.09812 14 1PX 0.04512 0.03679 -0.14076 -0.23458 0.14657 15 1PY 0.02385 -0.18306 -0.09323 0.12287 -0.10911 16 1PZ 0.09663 0.01858 0.04262 -0.05482 -0.13214 17 5 C 1S 0.09315 0.19633 -0.30494 -0.29340 0.21208 18 1PX 0.11309 0.13421 -0.11803 0.11548 -0.17799 19 1PY 0.03948 -0.03721 -0.01610 0.03376 -0.02507 20 1PZ 0.01837 0.00576 0.00909 -0.01173 -0.04227 21 6 C 1S 0.25637 0.30480 -0.22157 0.22959 -0.25592 22 1PX -0.01368 -0.01061 0.09934 0.19924 -0.16628 23 1PY 0.04487 -0.04650 0.17558 0.16620 0.02030 24 1PZ 0.00438 0.00010 0.00742 0.00201 -0.01533 25 7 H 1S 0.08453 0.03575 0.15065 0.18930 0.05799 26 8 H 1S -0.02282 -0.04954 0.16138 -0.13263 0.05440 27 9 H 1S 0.01570 0.10392 -0.12379 -0.15661 0.12083 28 10 H 1S 0.09856 0.14743 -0.10719 0.14488 -0.20667 29 11 O 1S 0.13136 0.09215 0.35169 -0.10793 -0.13394 30 1PX -0.12123 0.22500 -0.02169 0.11056 0.30080 31 1PY -0.09309 0.32822 0.13802 0.02811 0.17087 32 1PZ 0.04301 0.03643 -0.02744 -0.05982 0.04848 33 12 O 1S 0.40716 0.06633 -0.06148 -0.08511 0.04315 34 1PX -0.01660 -0.14608 0.12623 0.14790 -0.22223 35 1PY 0.03985 -0.16947 -0.26750 0.16098 0.21589 36 1PZ 0.12682 0.11706 0.04386 -0.24602 -0.17864 37 13 C 1S -0.33195 0.35775 -0.05045 0.00390 -0.01962 38 1PX -0.08801 -0.18116 -0.16692 -0.05389 -0.24843 39 1PY -0.03107 0.11506 0.05295 -0.07126 -0.05240 40 1PZ 0.03142 -0.00038 -0.02361 -0.02637 0.01103 41 14 C 1S -0.30577 0.08720 0.15883 0.05486 -0.07737 42 1PX 0.07507 -0.03887 0.11314 0.01343 -0.01183 43 1PY 0.18321 -0.08943 -0.12086 0.07209 0.17850 44 1PZ 0.23481 0.15833 0.09319 -0.27322 -0.19500 45 15 H 1S -0.25200 0.00684 0.05965 0.10266 -0.00081 46 16 H 1S -0.10260 0.13071 0.13432 -0.12624 -0.18630 47 17 H 1S -0.14519 0.18915 -0.01653 -0.03985 -0.02981 48 18 H 1S -0.17120 0.18975 0.00064 -0.01818 -0.04161 49 19 S 1S -0.12813 -0.18906 -0.16390 -0.01443 -0.08483 50 1PX -0.04629 0.05306 -0.05458 0.06508 0.18701 51 1PY 0.20567 -0.13237 0.01315 -0.04780 -0.06465 52 1PZ 0.13338 0.09240 -0.01829 -0.16339 0.01087 53 1D 0 0.00439 0.02108 -0.00885 -0.01220 0.01511 54 1D+1 0.03866 0.02820 -0.01148 -0.03668 0.02003 55 1D-1 -0.00342 -0.00917 -0.01582 0.01227 0.02396 56 1D+2 0.00292 0.03461 -0.03180 0.02358 0.09132 57 1D-2 0.02607 -0.00474 -0.02577 0.01137 0.04546 11 12 13 14 15 O O O O O Eigenvalues -- -0.69818 -0.68167 -0.65404 -0.60108 -0.59420 1 1 C 1S 0.08144 -0.24490 -0.05466 -0.04101 -0.04860 2 1PX -0.00644 -0.20691 -0.00409 0.00489 -0.22472 3 1PY -0.12456 -0.10589 0.11195 -0.15668 0.04858 4 1PZ 0.00387 -0.01472 0.02442 0.00013 0.03711 5 2 C 1S -0.20206 0.14915 0.13819 0.00735 0.03561 6 1PX -0.02314 -0.20843 0.03358 -0.14504 0.15594 7 1PY -0.25502 -0.05706 0.14033 0.00632 -0.04149 8 1PZ 0.01447 -0.02827 0.05859 0.01608 0.07684 9 3 C 1S 0.14899 0.11797 0.01955 -0.02252 -0.19305 10 1PX 0.01838 0.25281 -0.06965 0.12401 0.05892 11 1PY -0.25684 -0.06343 0.02163 0.09787 -0.13686 12 1PZ 0.05060 -0.06728 0.15721 0.04756 0.17086 13 4 C 1S 0.15307 -0.11553 -0.10163 0.07366 -0.01619 14 1PX 0.23206 -0.02534 -0.15513 -0.01655 -0.05182 15 1PY 0.17160 0.20829 0.03575 -0.14196 0.10358 16 1PZ 0.04408 -0.07847 0.09713 -0.14498 0.19412 17 5 C 1S -0.12439 -0.11411 0.03358 -0.08648 0.01000 18 1PX -0.15788 0.24840 0.13535 -0.09067 0.16992 19 1PY 0.23315 0.09159 -0.18669 0.10567 0.11451 20 1PZ 0.01809 -0.01911 0.02892 -0.05025 0.07768 21 6 C 1S -0.08983 0.14655 0.05338 0.06321 0.01269 22 1PX -0.02576 -0.04718 0.04778 0.09373 -0.21623 23 1PY 0.23448 -0.12142 -0.18645 0.09212 -0.04236 24 1PZ 0.00965 -0.01331 0.01329 -0.01656 0.03620 25 7 H 1S 0.00238 -0.25778 0.00169 -0.05983 -0.14824 26 8 H 1S -0.25230 0.02195 0.15480 0.00334 0.00485 27 9 H 1S -0.18606 -0.12577 0.13145 -0.11003 -0.08436 28 10 H 1S -0.13594 0.08484 0.11728 0.04949 -0.09979 29 11 O 1S 0.01756 0.16277 0.01938 0.04316 0.00719 30 1PX 0.12502 0.13776 0.12134 -0.15259 -0.19724 31 1PY 0.12516 0.28291 -0.01491 -0.00196 0.16332 32 1PZ 0.17203 -0.08525 0.26212 0.46741 0.01805 33 12 O 1S 0.00892 -0.03794 0.14047 -0.12638 0.07812 34 1PX -0.08875 -0.07883 0.12547 -0.18864 0.30324 35 1PY 0.06813 -0.09104 0.31206 -0.06670 0.04733 36 1PZ 0.27195 -0.18748 0.17739 -0.26415 0.06339 37 13 C 1S -0.01609 -0.18626 -0.10687 -0.00276 0.06656 38 1PX -0.12179 -0.22168 -0.02622 0.03029 -0.13056 39 1PY -0.10836 -0.11931 -0.23630 0.15962 0.33994 40 1PZ 0.11922 -0.10373 0.29130 0.41109 0.19380 41 14 C 1S 0.02636 0.05614 0.12910 0.04322 -0.04799 42 1PX -0.18132 -0.12249 -0.01851 0.18370 -0.14388 43 1PY -0.22092 0.11153 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0.00000 0.00000 36 37 38 39 40 36 1PZ 1.68816 37 13 C 1S 0.00000 1.05640 38 1PX 0.00000 0.00000 0.83636 39 1PY 0.00000 0.00000 0.00000 1.01461 40 1PZ 0.00000 0.00000 0.00000 0.00000 1.14288 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 0.91959 42 1PX 0.00000 1.18949 43 1PY 0.00000 0.00000 1.09492 44 1PZ 0.00000 0.00000 0.00000 1.13652 45 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.83148 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 0.72535 47 17 H 1S 0.00000 0.84475 48 18 H 1S 0.00000 0.00000 0.85395 49 19 S 1S 0.00000 0.00000 0.00000 1.83740 50 1PX 0.00000 0.00000 0.00000 0.00000 1.09653 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 0.85835 52 1PZ 0.00000 1.16768 53 1D 0 0.00000 0.00000 0.04660 54 1D+1 0.00000 0.00000 0.00000 0.08034 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.04843 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 0.20941 57 1D-2 0.00000 0.05668 Gross orbital populations: 1 1 1 C 1S 1.10072 2 1PX 1.04851 3 1PY 0.99339 4 1PZ 1.06129 5 2 C 1S 1.10542 6 1PX 0.97422 7 1PY 1.05730 8 1PZ 0.99708 9 3 C 1S 1.09795 10 1PX 0.95328 11 1PY 0.98884 12 1PZ 1.07130 13 4 C 1S 1.05323 14 1PX 0.92478 15 1PY 0.96419 16 1PZ 0.93011 17 5 C 1S 1.10348 18 1PX 0.98132 19 1PY 1.06720 20 1PZ 1.10255 21 6 C 1S 1.10315 22 1PX 1.02227 23 1PY 0.99428 24 1PZ 0.96295 25 7 H 1S 0.85376 26 8 H 1S 0.86226 27 9 H 1S 0.85104 28 10 H 1S 0.86280 29 11 O 1S 1.76349 30 1PX 1.41080 31 1PY 1.45881 32 1PZ 1.80070 33 12 O 1S 1.76998 34 1PX 1.43265 35 1PY 1.53902 36 1PZ 1.68816 37 13 C 1S 1.05640 38 1PX 0.83636 39 1PY 1.01461 40 1PZ 1.14288 41 14 C 1S 0.91959 42 1PX 1.18949 43 1PY 1.09492 44 1PZ 1.13652 45 15 H 1S 0.83148 46 16 H 1S 0.72535 47 17 H 1S 0.84475 48 18 H 1S 0.85395 49 19 S 1S 1.83740 50 1PX 1.09653 51 1PY 0.85835 52 1PZ 1.16768 53 1D 0 0.04660 54 1D+1 0.08034 55 1D-1 0.04843 56 1D+2 0.20941 57 1D-2 0.05668 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.203908 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.134025 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.111364 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.872307 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.254559 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.082647 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 0.853756 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862258 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851043 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862796 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.433800 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.429810 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 4.050249 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.340522 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.831482 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.725346 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.844746 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853949 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 5.401432 Mulliken charges: 1 1 C -0.203908 2 C -0.134025 3 C -0.111364 4 C 0.127693 5 C -0.254559 6 C -0.082647 7 H 0.146244 8 H 0.137742 9 H 0.148957 10 H 0.137204 11 O -0.433800 12 O -0.429810 13 C -0.050249 14 C -0.340522 15 H 0.168518 16 H 0.274654 17 H 0.155254 18 H 0.146051 19 S 0.598568 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.057665 2 C 0.003717 3 C -0.111364 4 C 0.127693 5 C -0.105602 6 C 0.054558 11 O -0.433800 12 O -0.429810 13 C 0.251056 14 C 0.102650 19 S 0.598568 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1320 Y= -1.3302 Z= -0.3688 Tot= 1.3867 N-N= 3.715034727697D+02 E-N=-6.659408458784D+02 KE=-3.574448983594D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.647539 -1.400665 2 O -1.241237 -1.015117 3 O -1.152376 -1.074433 4 O -1.059138 -1.025616 5 O -0.994551 -0.936038 6 O -0.987746 -0.922456 7 O -0.917026 -0.845374 8 O -0.889935 -0.835126 9 O -0.828334 -0.789319 10 O -0.730470 -0.648307 11 O -0.698183 -0.643147 12 O -0.681669 -0.625630 13 O -0.654042 -0.585792 14 O -0.601085 -0.505908 15 O -0.594196 -0.527847 16 O -0.558697 -0.521887 17 O -0.541587 -0.501140 18 O -0.534417 -0.491955 19 O -0.512723 -0.455103 20 O -0.495210 -0.484541 21 O -0.456311 -0.431410 22 O -0.440827 -0.420854 23 O -0.434010 -0.386820 24 O -0.422022 -0.383431 25 O -0.378972 -0.317377 26 O -0.357994 -0.245240 27 O -0.343217 -0.387321 28 O -0.286066 -0.286623 29 O -0.262849 -0.177768 30 V -0.025493 -0.171879 31 V 0.009252 -0.242400 32 V 0.020996 -0.279755 33 V 0.061209 -0.151598 34 V 0.072605 -0.152177 35 V 0.102152 -0.196683 36 V 0.115548 -0.179381 37 V 0.123771 -0.148891 38 V 0.155521 -0.171382 39 V 0.166984 -0.191991 40 V 0.171425 -0.213674 41 V 0.184135 -0.204637 42 V 0.186214 -0.190230 43 V 0.190301 -0.185613 44 V 0.194915 -0.230192 45 V 0.201723 -0.247746 46 V 0.206580 -0.196514 47 V 0.215694 -0.257275 48 V 0.218995 -0.258671 49 V 0.223590 -0.257527 50 V 0.231716 -0.227304 51 V 0.235077 -0.233678 52 V 0.239830 -0.188855 53 V 0.316297 -0.104499 54 V 0.317664 -0.045363 55 V 0.327870 -0.108291 56 V 0.331555 -0.091641 57 V 0.359885 -0.085412 Total kinetic energy from orbitals=-3.574448983594D+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 -0.025444975 0.001397663 -0.000258711 2 6 0.029399801 0.003397980 -0.005604379 3 6 -0.110972048 -0.116949130 -0.047406944 4 6 -0.291569902 -0.260074197 -0.092114314 5 6 -0.001743955 0.020915694 0.004215187 6 6 -0.006314600 -0.019676378 -0.002212265 7 1 0.003261814 0.005287530 0.000829174 8 1 -0.004121169 0.003944984 0.001427473 9 1 0.002383742 -0.006207065 0.001099001 10 1 0.005610541 0.000322426 -0.000147765 11 8 0.221373034 -0.137611185 -0.078915131 12 8 0.129319586 -0.469374729 0.676695893 13 6 0.055409307 -0.102225466 -0.000928295 14 6 -0.568106791 0.615978587 -0.358151546 15 1 -0.038411409 0.028087382 -0.062041071 16 1 -0.075606634 0.127279149 0.047622919 17 1 0.016991201 -0.014458527 0.024537362 18 1 0.018283463 -0.011346302 -0.024332568 19 16 0.640258993 0.331311583 -0.084314020 ------------------------------------------------------------------- Cartesian Forces: Max 0.676695893 RMS 0.203664965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.958190899 RMS 0.174536643 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 0.02287 0.02372 Eigenvalues --- 0.04631 0.05360 0.06300 0.06463 0.08097 Eigenvalues --- 0.08276 0.12387 0.12793 0.12961 0.13320 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22474 0.22630 0.23306 0.24025 0.24561 Eigenvalues --- 0.25000 0.33645 0.33659 0.33683 0.33687 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38146 Eigenvalues --- 0.39824 0.40364 0.41524 0.42256 0.42748 Eigenvalues --- 0.48484 0.49230 0.49801 1.05448 1.07518 Eigenvalues --- 1.34426 RFO step: Lambda=-1.53694281D+00 EMin= 1.80450420D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.372 Iteration 1 RMS(Cart)= 0.05857572 RMS(Int)= 0.00443590 Iteration 2 RMS(Cart)= 0.00515719 RMS(Int)= 0.00064408 Iteration 3 RMS(Cart)= 0.00005720 RMS(Int)= 0.00064300 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00064300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59422 0.02505 0.00000 0.00449 0.00448 2.59870 R2 2.67590 -0.00392 0.00000 -0.00052 -0.00052 2.67538 R3 2.07869 -0.00621 0.00000 -0.00123 -0.00123 2.07746 R4 2.68721 -0.00685 0.00000 -0.00159 -0.00160 2.68561 R5 2.07933 -0.00550 0.00000 -0.00109 -0.00109 2.07824 R6 2.68127 0.19551 0.00000 0.03437 0.03428 2.71555 R7 2.68725 0.27578 0.00000 0.04850 0.04823 2.73548 R8 2.68666 -0.00283 0.00000 -0.00046 -0.00045 2.68621 R9 2.68735 0.39685 0.00000 0.07675 0.07693 2.76428 R10 2.59524 0.01040 0.00000 0.00218 0.00218 2.59742 R11 2.07909 -0.00657 0.00000 -0.00130 -0.00130 2.07779 R12 2.07861 -0.00562 0.00000 -0.00111 -0.00111 2.07750 R13 2.59448 0.18468 0.00000 0.03228 0.03209 2.62657 R14 2.67628 0.22970 0.00000 0.03380 0.03391 2.71018 R15 2.70233 0.48281 0.00000 0.06922 0.06922 2.77155 R16 2.02201 0.03229 0.00000 0.00628 0.00628 2.02829 R17 2.02201 0.03094 0.00000 0.00602 0.00602 2.02803 R18 2.02201 0.07545 0.00000 0.01468 0.01468 2.03669 R19 2.02201 0.12421 0.00000 0.02417 0.02417 2.04618 R20 2.59433 0.80525 0.00000 0.10419 0.10446 2.69879 A1 2.10096 0.02056 0.00000 0.00377 0.00375 2.10471 A2 2.10570 -0.01040 0.00000 -0.00191 -0.00190 2.10380 A3 2.07652 -0.01017 0.00000 -0.00186 -0.00185 2.07467 A4 2.10330 0.01878 0.00000 0.00281 0.00279 2.10609 A5 2.10981 -0.01096 0.00000 -0.00175 -0.00174 2.10807 A6 2.07008 -0.00782 0.00000 -0.00106 -0.00105 2.06903 A7 2.07862 -0.05398 0.00000 -0.00892 -0.00880 2.06981 A8 2.12407 -0.07046 0.00000 -0.01037 -0.01025 2.11382 A9 2.08050 0.12444 0.00000 0.01929 0.01905 2.09954 A10 2.08061 0.00838 0.00000 0.00150 0.00141 2.08202 A11 2.07798 -0.02029 0.00000 -0.00509 -0.00488 2.07310 A12 2.12459 0.01190 0.00000 0.00359 0.00347 2.12806 A13 2.10235 -0.00435 0.00000 -0.00124 -0.00123 2.10112 A14 2.07073 0.00323 0.00000 0.00085 0.00085 2.07158 A15 2.11010 0.00112 0.00000 0.00039 0.00038 2.11048 A16 2.10053 0.01060 0.00000 0.00208 0.00208 2.10261 A17 2.07699 -0.00510 0.00000 -0.00100 -0.00100 2.07599 A18 2.10566 -0.00549 0.00000 -0.00108 -0.00108 2.10458 A19 2.10005 -0.13824 0.00000 -0.02748 -0.02736 2.07269 A20 2.10307 0.09808 0.00000 0.01412 0.01372 2.11678 A21 1.86875 0.02688 0.00000 0.00755 0.00779 1.87654 A22 1.86875 -0.06250 0.00000 -0.01139 -0.01146 1.85729 A23 1.86875 -0.02564 0.00000 -0.00319 -0.00302 1.86573 A24 1.86875 -0.04625 0.00000 -0.00815 -0.00818 1.86057 A25 1.87557 0.00253 0.00000 0.00001 0.00000 1.87558 A26 1.87423 0.02188 0.00000 0.00161 0.00210 1.87633 A27 1.88010 0.09137 0.00000 0.01872 0.01802 1.89812 A28 2.10398 -0.21895 0.00000 -0.03989 -0.03916 2.06482 A29 1.91063 -0.05041 0.00000 -0.01033 -0.01041 1.90022 A30 1.84791 0.07951 0.00000 0.01502 0.01430 1.86221 A31 1.84189 0.07954 0.00000 0.01526 0.01558 1.85746 A32 1.42890 -0.57169 0.00000 -0.11568 -0.11288 1.31602 A33 2.10080 0.15494 0.00000 0.03904 0.03820 2.13900 A34 0.81113 0.95819 0.00000 0.20580 0.20544 1.01656 D1 -0.00019 0.00257 0.00000 0.00062 0.00055 0.00035 D2 -3.14154 0.00808 0.00000 0.00188 0.00179 -3.13975 D3 3.14151 -0.00142 0.00000 -0.00032 -0.00034 3.14117 D4 0.00016 0.00409 0.00000 0.00093 0.00091 0.00107 D5 -0.00005 -0.00465 0.00000 -0.00108 -0.00107 -0.00112 D6 -3.14148 -0.00199 0.00000 -0.00050 -0.00044 3.14127 D7 3.14144 -0.00072 0.00000 -0.00016 -0.00020 3.14123 D8 0.00001 0.00193 0.00000 0.00042 0.00043 0.00043 D9 0.00030 0.00418 0.00000 0.00099 0.00100 0.00130 D10 -3.14138 0.02166 0.00000 0.00497 0.00483 -3.13654 D11 -3.14153 -0.00121 0.00000 -0.00023 -0.00022 3.14144 D12 -0.00002 0.01627 0.00000 0.00374 0.00361 0.00359 D13 -0.00017 -0.00885 0.00000 -0.00214 -0.00204 -0.00221 D14 3.14150 -0.01368 0.00000 -0.00290 -0.00317 3.13833 D15 3.14150 -0.02588 0.00000 -0.00602 -0.00584 3.13567 D16 -0.00001 -0.03071 0.00000 -0.00678 -0.00697 -0.00698 D17 -3.14158 -0.04914 0.00000 -0.01088 -0.01136 3.13024 D18 -1.00359 0.01212 0.00000 0.00192 0.00195 -1.00164 D19 1.00361 -0.00214 0.00000 0.00008 0.00013 1.00374 D20 -0.00007 -0.03166 0.00000 -0.00689 -0.00747 -0.00754 D21 2.13792 0.02961 0.00000 0.00590 0.00584 2.14376 D22 -2.13806 0.01535 0.00000 0.00406 0.00402 -2.13404 D23 -0.00007 0.00693 0.00000 0.00171 0.00156 0.00149 D24 -3.14138 0.00107 0.00000 0.00037 0.00023 -3.14115 D25 3.14145 0.01190 0.00000 0.00250 0.00273 -3.13901 D26 0.00014 0.00603 0.00000 0.00115 0.00140 0.00154 D27 2.11496 -0.02746 0.00000 -0.00634 -0.00555 2.10940 D28 -2.11182 -0.02731 0.00000 -0.00782 -0.00716 -2.11898 D29 0.00003 0.00285 0.00000 0.00055 0.00102 0.00105 D30 -1.02656 -0.03242 0.00000 -0.00712 -0.00671 -1.03327 D31 1.02984 -0.03226 0.00000 -0.00860 -0.00832 1.02153 D32 -3.14149 -0.00210 0.00000 -0.00024 -0.00014 3.14156 D33 0.00018 -0.00019 0.00000 -0.00010 -0.00001 0.00017 D34 -3.14158 -0.00289 0.00000 -0.00069 -0.00065 3.14096 D35 3.14149 0.00580 0.00000 0.00127 0.00135 -3.14035 D36 -0.00027 0.00310 0.00000 0.00068 0.00071 0.00044 D37 0.00015 0.12084 0.00000 0.02657 0.02715 0.02730 D38 -2.13784 0.03425 0.00000 0.00860 0.00877 -2.12907 D39 2.13814 0.06600 0.00000 0.01405 0.01410 2.15224 D40 0.47333 0.51489 0.00000 0.11244 0.11687 0.59020 D41 -0.00014 -0.14921 0.00000 -0.03292 -0.03374 -0.03387 D42 0.00005 0.08597 0.00000 0.01905 0.01946 0.01951 D43 -0.67196 -0.15622 0.00000 -0.03800 -0.03607 -0.70803 D44 -2.12769 0.14074 0.00000 0.03179 0.03162 -2.09607 D45 -2.79969 -0.10144 0.00000 -0.02526 -0.02392 -2.82361 D46 2.13050 0.12622 0.00000 0.02986 0.02963 2.16012 D47 1.45849 -0.11597 0.00000 -0.02719 -0.02591 1.43259 Item Value Threshold Converged? Maximum Force 0.958191 0.000450 NO RMS Force 0.174537 0.000300 NO Maximum Displacement 0.392654 0.001800 NO RMS Displacement 0.061408 0.001200 NO Predicted change in Energy=-5.492815D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.378851 0.431028 -0.810828 2 6 0 -1.003708 0.439309 -0.807362 3 6 0 -0.286140 1.666002 -0.812934 4 6 0 -1.028031 2.896664 -0.820617 5 6 0 -2.448810 2.852197 -0.825152 6 6 0 -3.106639 1.645351 -0.820450 7 1 0 -2.931752 -0.519151 -0.806903 8 1 0 -0.435194 -0.502083 -0.801631 9 1 0 -3.006596 3.799708 -0.831452 10 1 0 -4.205336 1.607165 -0.823332 11 8 0 1.866594 2.883404 -0.834540 12 8 0 0.329337 3.196468 -0.006019 13 6 0 1.161277 1.685883 -0.815612 14 6 0 -0.293611 4.161727 -0.822184 15 1 0 -0.583069 4.703538 -1.707757 16 1 0 -0.584617 4.734293 0.049548 17 1 0 1.493450 1.141771 0.047887 18 1 0 1.470555 1.134110 -1.682572 19 16 0 1.133788 4.116098 -0.817297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375172 0.000000 3 C 2.429939 1.421165 0.000000 4 C 2.811435 2.457511 1.437008 0.000000 5 C 2.422222 2.812590 2.466647 1.421482 0.000000 6 C 1.415750 2.424258 2.820585 2.426189 1.374496 7 H 1.099344 2.153137 3.431355 3.910516 3.405812 8 H 2.156058 1.099755 2.173232 3.450116 3.912339 9 H 3.426732 3.912087 3.457445 2.174931 1.099519 10 H 2.172441 3.408014 3.919651 3.429005 2.153019 11 O 4.902908 3.770010 2.473216 2.894689 4.315527 12 O 3.953436 3.165610 1.836369 1.611180 2.916779 13 C 3.755954 2.498235 1.447556 2.501816 3.793825 14 C 4.273929 3.789572 2.495754 1.462792 2.521857 15 H 4.720556 4.378504 3.180488 2.061505 2.772624 16 H 4.741056 4.399639 3.201153 2.081030 2.789731 17 H 4.029548 2.731429 2.045182 3.192462 4.385107 18 H 4.009013 2.714907 2.031048 3.176869 4.364449 19 S 5.091013 4.252972 2.831817 2.482034 3.799015 6 7 8 9 10 6 C 0.000000 7 H 2.171598 0.000000 8 H 3.427601 2.496622 0.000000 9 H 2.156706 4.319577 5.011827 0.000000 10 H 1.099364 2.478610 4.320112 2.498857 0.000000 11 O 5.125039 5.882370 4.094000 4.958589 6.204614 12 O 3.856837 5.008188 3.859636 3.489081 4.874129 13 C 4.268111 4.649209 2.708526 4.673294 5.367195 14 C 3.774292 5.373141 4.666004 2.737048 4.671978 15 H 4.063031 5.796924 5.285965 2.730989 4.846705 16 H 4.081550 5.817322 5.307210 2.741458 4.863173 17 H 4.708335 4.803306 2.672752 5.299838 5.783751 18 H 4.685651 4.783344 2.661778 5.279650 5.760018 19 S 4.907731 6.165571 4.877453 4.152480 5.899239 11 12 13 14 15 11 O 0.000000 12 O 1.774152 0.000000 13 C 1.389923 1.905107 0.000000 14 C 2.510129 1.409224 2.871680 0.000000 15 H 3.174310 2.449420 3.597903 1.077769 0.000000 16 H 3.196223 1.789778 3.617935 1.082790 1.757575 17 H 1.987762 2.362170 1.073325 3.615348 4.481116 18 H 1.983944 2.892496 1.073185 3.608187 4.118109 19 S 1.434167 1.466640 2.430371 1.428137 2.021288 16 17 18 19 16 H 0.000000 17 H 4.150251 0.000000 18 H 4.492805 1.730627 0.000000 19 S 2.021510 3.118416 3.123198 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.889668 0.606470 -0.004584 2 6 0 1.749093 1.374593 -0.017723 3 6 0 0.465439 0.765744 -0.053005 4 6 0 0.385076 -0.668875 -0.072998 5 6 0 1.583752 -1.432818 -0.059759 6 6 0 2.806899 -0.806690 -0.026403 7 1 0 3.881568 1.079723 0.022319 8 1 0 1.809738 2.472570 -0.002588 9 1 0 1.510810 -2.529800 -0.075697 10 1 0 3.735971 -1.394318 -0.015475 11 8 0 -1.998088 0.973506 -0.121338 12 8 0 -0.920942 -0.157645 0.720011 13 6 0 -0.741249 1.565062 -0.073350 14 6 0 -0.934193 -1.299952 -0.105139 15 1 0 -0.982988 -1.904013 -0.996383 16 1 0 -1.033465 -1.943434 0.760025 17 1 0 -0.726006 2.195262 0.795351 18 1 0 -0.668876 2.201631 -0.934321 19 16 0 -2.087589 -0.457858 -0.116553 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6706870 0.9193098 0.7076789 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 366.4506812649 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\endo pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 0.010084 0.002100 -0.004718 Ang= 1.30 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) = 0.571597289973 A.U. after 32 cycles NFock= 31 Conv=0.10D-07 -V/T= 1.0162 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 -0.021646689 0.000385725 -0.000152624 2 6 0.023338812 0.006311120 -0.001336348 3 6 -0.088603547 -0.049165819 -0.031823779 4 6 -0.127089350 -0.089471483 -0.048942141 5 6 0.005110858 0.015872777 0.003954306 6 6 -0.005989438 -0.017351506 0.000926043 7 1 0.003258795 0.005198161 0.000281760 8 1 -0.003726177 0.004238217 0.000713627 9 1 0.002909282 -0.006172555 0.000371301 10 1 0.005370249 0.000216878 -0.000237841 11 8 0.244874326 -0.121064751 -0.111851213 12 8 -0.006263223 -0.123130045 0.420940066 13 6 0.037151160 -0.101451494 -0.018329609 14 6 -0.402469986 0.209194680 -0.172409238 15 1 -0.035844559 0.035829532 -0.038645080 16 1 -0.047984355 0.055242155 0.026886385 17 1 0.014345498 -0.010291018 0.022202079 18 1 0.018910737 -0.008817906 -0.023119686 19 16 0.384347608 0.194427331 -0.029428010 ------------------------------------------------------------------- Cartesian Forces: Max 0.420940066 RMS 0.115846951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.518522448 RMS 0.091266671 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= -3.87D-01 DEPred=-5.49D-01 R= 7.04D-01 TightC=F SS= 1.41D+00 RLast= 3.32D-01 DXNew= 5.0454D-01 9.9528D-01 Trust test= 7.04D-01 RLast= 3.32D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.597 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09129006 RMS(Int)= 0.02294246 Iteration 2 RMS(Cart)= 0.04311922 RMS(Int)= 0.00493078 Iteration 3 RMS(Cart)= 0.00329848 RMS(Int)= 0.00360911 Iteration 4 RMS(Cart)= 0.00003751 RMS(Int)= 0.00360906 Iteration 5 RMS(Cart)= 0.00000064 RMS(Int)= 0.00360906 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59870 0.01536 0.00896 0.00000 0.00894 2.60764 R2 2.67538 -0.01013 -0.00105 0.00000 -0.00106 2.67432 R3 2.07746 -0.00613 -0.00246 0.00000 -0.00246 2.07500 R4 2.68561 -0.00747 -0.00320 0.00000 -0.00320 2.68241 R5 2.07824 -0.00555 -0.00218 0.00000 -0.00218 2.07605 R6 2.71555 0.11988 0.06856 0.00000 0.06893 2.78448 R7 2.73548 0.17902 0.09646 0.00000 0.09581 2.83130 R8 2.68621 -0.00444 -0.00090 0.00000 -0.00088 2.68533 R9 2.76428 0.16039 0.15386 0.00000 0.15482 2.91910 R10 2.59742 0.00804 0.00437 0.00000 0.00437 2.60179 R11 2.07779 -0.00680 -0.00261 0.00000 -0.00261 2.07518 R12 2.07750 -0.00537 -0.00223 0.00000 -0.00223 2.07527 R13 2.62657 0.12469 0.06418 0.00000 0.06305 2.68963 R14 2.71018 0.24464 0.06781 0.00000 0.06765 2.77783 R15 2.77155 0.31349 0.13843 0.00000 0.13843 2.90998 R16 2.02829 0.02752 0.01257 0.00000 0.01257 2.04086 R17 2.02803 0.02866 0.01204 0.00000 0.01204 2.04007 R18 2.03669 0.05939 0.02936 0.00000 0.02936 2.06605 R19 2.04618 0.06375 0.04834 0.00000 0.04834 2.09451 R20 2.69879 0.51852 0.20891 0.00000 0.20943 2.90822 A1 2.10471 0.00934 0.00750 0.00000 0.00749 2.11220 A2 2.10380 -0.00488 -0.00380 0.00000 -0.00380 2.10000 A3 2.07467 -0.00446 -0.00370 0.00000 -0.00370 2.07098 A4 2.10609 0.01625 0.00559 0.00000 0.00559 2.11168 A5 2.10807 -0.00917 -0.00348 0.00000 -0.00349 2.10458 A6 2.06903 -0.00708 -0.00210 0.00000 -0.00211 2.06692 A7 2.06981 -0.03254 -0.01761 0.00000 -0.01726 2.05256 A8 2.11382 -0.05755 -0.02050 0.00000 -0.02023 2.09359 A9 2.09954 0.09006 0.03809 0.00000 0.03744 2.13699 A10 2.08202 -0.00180 0.00282 0.00000 0.00239 2.08441 A11 2.07310 0.01545 -0.00977 0.00000 -0.00884 2.06426 A12 2.12806 -0.01364 0.00695 0.00000 0.00644 2.13451 A13 2.10112 0.00398 -0.00246 0.00000 -0.00241 2.09872 A14 2.07158 -0.00134 0.00169 0.00000 0.00167 2.07324 A15 2.11048 -0.00264 0.00076 0.00000 0.00073 2.11122 A16 2.10261 0.00475 0.00416 0.00000 0.00418 2.10679 A17 2.07599 -0.00234 -0.00199 0.00000 -0.00201 2.07399 A18 2.10458 -0.00241 -0.00217 0.00000 -0.00217 2.10241 A19 2.07269 -0.08194 -0.05472 0.00000 -0.05633 2.01636 A20 2.11678 0.03142 0.02743 0.00000 0.02473 2.14151 A21 1.87654 0.01640 0.01558 0.00000 0.01661 1.89314 A22 1.85729 -0.01638 -0.02291 0.00000 -0.02277 1.83452 A23 1.86573 -0.01420 -0.00604 0.00000 -0.00482 1.86091 A24 1.86057 -0.02027 -0.01636 0.00000 -0.01665 1.84392 A25 1.87558 0.00028 0.00001 0.00000 -0.00005 1.87552 A26 1.87633 -0.00506 0.00420 0.00000 0.00788 1.88421 A27 1.89812 0.05623 0.03605 0.00000 0.03248 1.93060 A28 2.06482 -0.11920 -0.07831 0.00000 -0.07636 1.98846 A29 1.90022 -0.03087 -0.02082 0.00000 -0.02150 1.87873 A30 1.86221 0.06006 0.02860 0.00000 0.02487 1.88708 A31 1.85746 0.04092 0.03115 0.00000 0.03389 1.89136 A32 1.31602 -0.08948 -0.22577 0.00000 -0.20891 1.10710 A33 2.13900 0.06225 0.07640 0.00000 0.07568 2.21468 A34 1.01656 0.30862 0.41087 0.00000 0.40680 1.42336 D1 0.00035 0.00237 0.00109 0.00000 0.00062 0.00097 D2 -3.13975 0.00501 0.00358 0.00000 0.00306 -3.13669 D3 3.14117 -0.00057 -0.00067 0.00000 -0.00078 3.14039 D4 0.00107 0.00208 0.00182 0.00000 0.00166 0.00273 D5 -0.00112 -0.00247 -0.00214 0.00000 -0.00207 -0.00319 D6 3.14127 -0.00232 -0.00088 0.00000 -0.00049 3.14078 D7 3.14123 0.00042 -0.00041 0.00000 -0.00070 3.14053 D8 0.00043 0.00056 0.00086 0.00000 0.00089 0.00132 D9 0.00130 0.00229 0.00201 0.00000 0.00213 0.00343 D10 -3.13654 0.01150 0.00966 0.00000 0.00876 -3.12779 D11 3.14144 -0.00030 -0.00043 0.00000 -0.00026 3.14118 D12 0.00359 0.00891 0.00723 0.00000 0.00636 0.00996 D13 -0.00221 -0.00687 -0.00408 0.00000 -0.00356 -0.00577 D14 3.13833 -0.00220 -0.00635 0.00000 -0.00803 3.13030 D15 3.13567 -0.01633 -0.01167 0.00000 -0.01050 3.12517 D16 -0.00698 -0.01166 -0.01394 0.00000 -0.01496 -0.02194 D17 3.13024 -0.01674 -0.02271 0.00000 -0.02552 3.10473 D18 -1.00164 0.00301 0.00391 0.00000 0.00391 -0.99773 D19 1.00374 0.00312 0.00026 0.00000 0.00039 1.00413 D20 -0.00754 -0.00710 -0.01493 0.00000 -0.01844 -0.02597 D21 2.14376 0.01265 0.01169 0.00000 0.01099 2.15475 D22 -2.13404 0.01275 0.00805 0.00000 0.00747 -2.12657 D23 0.00149 0.00695 0.00313 0.00000 0.00228 0.00377 D24 -3.14115 0.00340 0.00047 0.00000 -0.00034 -3.14149 D25 -3.13901 0.00211 0.00546 0.00000 0.00693 -3.13207 D26 0.00154 -0.00144 0.00280 0.00000 0.00432 0.00585 D27 2.10940 -0.02255 -0.01110 0.00000 -0.00684 2.10256 D28 -2.11898 -0.03180 -0.01431 0.00000 -0.01023 -2.12921 D29 0.00105 -0.01615 0.00205 0.00000 0.00535 0.00640 D30 -1.03327 -0.01774 -0.01343 0.00000 -0.01144 -1.04472 D31 1.02153 -0.02699 -0.01664 0.00000 -0.01483 1.00670 D32 3.14156 -0.01135 -0.00028 0.00000 0.00075 -3.14088 D33 0.00017 -0.00230 -0.00002 0.00000 0.00053 0.00070 D34 3.14096 -0.00245 -0.00131 0.00000 -0.00108 3.13988 D35 -3.14035 0.00133 0.00270 0.00000 0.00321 -3.13714 D36 0.00044 0.00118 0.00142 0.00000 0.00160 0.00203 D37 0.02730 0.05078 0.05431 0.00000 0.05653 0.08383 D38 -2.12907 0.01694 0.01754 0.00000 0.01781 -2.11126 D39 2.15224 0.03283 0.02820 0.00000 0.02775 2.17999 D40 0.59020 0.25613 0.23373 0.00000 0.25651 0.84671 D41 -0.03387 -0.08139 -0.06747 0.00000 -0.07062 -0.10449 D42 0.01951 0.06415 0.03892 0.00000 0.04004 0.05955 D43 -0.70803 -0.16240 -0.07214 0.00000 -0.05976 -0.76779 D44 -2.09607 0.10280 0.06323 0.00000 0.06107 -2.03500 D45 -2.82361 -0.12375 -0.04783 0.00000 -0.03873 -2.86234 D46 2.16012 0.09006 0.05925 0.00000 0.05645 2.21657 D47 1.43259 -0.13649 -0.05181 0.00000 -0.04336 1.38923 Item Value Threshold Converged? Maximum Force 0.518522 0.000450 NO RMS Force 0.091267 0.000300 NO Maximum Displacement 0.961129 0.001800 NO RMS Displacement 0.126201 0.001200 NO Predicted change in Energy=-9.164220D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.408114 0.416408 -0.815319 2 6 0 -1.028513 0.441360 -0.800830 3 6 0 -0.319580 1.671051 -0.813991 4 6 0 -1.109817 2.914453 -0.839107 5 6 0 -2.528761 2.839681 -0.856233 6 6 0 -3.158961 1.615621 -0.844920 7 1 0 -2.945356 -0.541182 -0.806047 8 1 0 -0.452700 -0.494068 -0.782483 9 1 0 -3.107314 3.772868 -0.874997 10 1 0 -4.255345 1.553817 -0.856465 11 8 0 1.947712 2.867085 -0.872760 12 8 0 0.837944 3.054646 0.241023 13 6 0 1.178678 1.670805 -0.815717 14 6 0 -0.354232 4.261765 -0.838328 15 1 0 -0.633669 4.805460 -1.744766 16 1 0 -0.657939 4.879013 0.030723 17 1 0 1.521714 1.124004 0.050122 18 1 0 1.458994 1.102467 -1.689706 19 16 0 1.177905 4.118225 -0.819405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379903 0.000000 3 C 2.436412 1.419471 0.000000 4 C 2.815382 2.474725 1.473484 0.000000 5 C 2.426620 2.829445 2.499592 1.421016 0.000000 6 C 1.415189 2.433031 2.840090 2.426105 1.376809 7 H 1.098040 2.153997 3.433473 3.913018 3.406803 8 H 2.157241 1.098600 2.169436 3.471747 3.928021 9 H 3.429033 3.927576 3.491821 2.174432 1.098140 10 H 2.169713 3.413663 3.937739 3.427240 2.152797 11 O 4.998233 3.840212 2.564091 3.058081 4.476587 12 O 4.314286 3.376150 2.089798 2.231616 3.547519 13 C 3.799814 2.526548 1.498259 2.604691 3.887546 14 C 4.359557 3.879633 2.591060 1.544719 2.598311 15 H 4.824553 4.482442 3.284740 2.150080 2.871437 16 H 4.867623 4.530074 3.334524 2.195517 2.906122 17 H 4.085735 2.773766 2.106257 3.304754 4.491256 18 H 4.023649 2.723023 2.062399 3.256625 4.428858 19 S 5.153931 4.288118 2.868998 2.585175 3.921149 6 7 8 9 10 6 C 0.000000 7 H 2.167703 0.000000 8 H 3.431986 2.493212 0.000000 9 H 2.158074 4.317639 5.026158 0.000000 10 H 1.098185 2.471363 4.319654 2.498500 0.000000 11 O 5.257855 5.963459 4.131280 5.135536 6.340571 12 O 4.384668 5.323504 3.912378 4.162500 5.422044 13 C 4.338087 4.679811 2.710936 4.774087 5.435434 14 C 3.855985 5.457404 4.757180 2.796394 4.748893 15 H 4.166761 5.900142 5.389224 2.818095 4.947605 16 H 4.203759 5.942304 5.438145 2.836076 4.978490 17 H 4.790773 4.843612 2.685088 5.412968 5.863535 18 H 4.722552 4.783381 2.650764 5.352192 5.792381 19 S 5.007203 6.221859 4.892185 4.299473 6.008141 11 12 13 14 15 11 O 0.000000 12 O 1.583438 0.000000 13 C 1.423289 1.774209 0.000000 14 C 2.691703 2.010826 3.010548 0.000000 15 H 3.343833 3.028920 3.738154 1.093306 0.000000 16 H 3.413730 2.368588 3.792390 1.108369 1.777177 17 H 2.017800 2.057028 1.079974 3.762189 4.628221 18 H 2.005024 2.815035 1.079556 3.740829 4.253755 19 S 1.469966 1.539896 2.447422 1.538963 2.147182 16 17 18 19 16 H 0.000000 17 H 4.341815 0.000000 18 H 4.658710 1.741092 0.000000 19 S 2.161444 3.136820 3.151386 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.924734 0.674982 0.003353 2 6 0 1.746047 1.391123 -0.041057 3 6 0 0.490423 0.730303 -0.081365 4 6 0 0.493680 -0.743129 -0.069524 5 6 0 1.732316 -1.438250 -0.026194 6 6 0 2.918516 -0.740182 0.008918 7 1 0 3.890038 1.197470 0.033133 8 1 0 1.759399 2.489608 -0.049714 9 1 0 1.722490 -2.536314 -0.017843 10 1 0 3.877675 -1.273838 0.044073 11 8 0 -2.061392 0.929127 -0.233912 12 8 0 -1.263369 0.205729 0.926748 13 6 0 -0.774412 1.530708 -0.147109 14 6 0 -0.864709 -1.478078 -0.097598 15 1 0 -0.887985 -2.109434 -0.989879 16 1 0 -0.968515 -2.140168 0.785207 17 1 0 -0.801764 2.197644 0.701887 18 1 0 -0.676838 2.138851 -1.033722 19 16 0 -2.082249 -0.537971 -0.144524 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4703050 0.8572000 0.6683694 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 357.4100848263 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\endo pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999578 0.025215 0.007917 -0.012078 Ang= 3.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.294338357178 A.U. after 23 cycles NFock= 22 Conv=0.38D-08 -V/T= 1.0085 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 -0.022364825 0.007017002 -0.000405265 2 6 0.025444173 0.013241641 -0.001657970 3 6 -0.068584321 0.021196401 -0.014078411 4 6 -0.003070368 -0.033964858 -0.004010392 5 6 0.032725387 0.023224535 -0.000840878 6 6 -0.004421431 -0.026166090 0.000094806 7 1 0.002637796 0.003851295 0.000341666 8 1 -0.003497207 0.003577066 0.000740841 9 1 0.002558704 -0.004867550 0.000652192 10 1 0.004842658 0.000534305 0.000222724 11 8 0.213488376 -0.101931235 -0.186759024 12 8 -0.084192931 0.037732365 0.279125815 13 6 -0.009761488 -0.092229706 -0.021886704 14 6 -0.205231921 0.033004246 -0.067667786 15 1 -0.023673531 0.013908258 -0.013317635 16 1 -0.015086544 0.004885615 0.007425882 17 1 0.010688351 -0.014501841 0.017215148 18 1 0.014865425 -0.004658716 -0.020232788 19 16 0.132633700 0.116147267 0.025037779 ------------------------------------------------------------------- Cartesian Forces: Max 0.279125815 RMS 0.069922371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.235287614 RMS 0.055457988 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 0.01829 0.02016 0.02020 Eigenvalues --- 0.02129 0.02159 0.02193 0.02286 0.02352 Eigenvalues --- 0.04806 0.05324 0.06660 0.07541 0.08043 Eigenvalues --- 0.08323 0.11761 0.12449 0.13002 0.13502 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22436 0.22878 0.23668 0.24402 0.24792 Eigenvalues --- 0.33644 0.33658 0.33681 0.33687 0.35321 Eigenvalues --- 0.37204 0.37230 0.37230 0.37515 0.39356 Eigenvalues --- 0.39896 0.40637 0.42172 0.42603 0.48337 Eigenvalues --- 0.48562 0.49775 0.71894 0.95289 1.07463 Eigenvalues --- 1.32107 RFO step: Lambda=-4.79711338D-01 EMin= 1.80457959D-02 Quartic linear search produced a step of 0.61310. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.947 Iteration 1 RMS(Cart)= 0.11415868 RMS(Int)= 0.02944110 Iteration 2 RMS(Cart)= 0.04842768 RMS(Int)= 0.00494692 Iteration 3 RMS(Cart)= 0.00334204 RMS(Int)= 0.00350518 Iteration 4 RMS(Cart)= 0.00001393 RMS(Int)= 0.00350517 Iteration 5 RMS(Cart)= 0.00000013 RMS(Int)= 0.00350517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60764 0.00798 0.00548 0.00979 0.01536 2.62300 R2 2.67432 -0.02234 -0.00065 -0.02762 -0.02811 2.64621 R3 2.07500 -0.00465 -0.00151 -0.00586 -0.00737 2.06763 R4 2.68241 -0.01465 -0.00196 -0.02221 -0.02425 2.65816 R5 2.07605 -0.00487 -0.00134 -0.00643 -0.00777 2.06828 R6 2.78448 0.01906 0.04226 -0.01141 0.03011 2.81459 R7 2.83130 0.06886 0.05874 0.05646 0.11441 2.94571 R8 2.68533 -0.02440 -0.00054 -0.03793 -0.03855 2.64679 R9 2.91910 0.01457 0.09492 0.01507 0.11016 3.02926 R10 2.60179 0.01122 0.00268 0.01588 0.01864 2.62043 R11 2.07518 -0.00550 -0.00160 -0.00703 -0.00863 2.06656 R12 2.07527 -0.00487 -0.00137 -0.00656 -0.00793 2.06734 R13 2.68963 0.08487 0.03866 0.09728 0.13562 2.82525 R14 2.77783 0.23529 0.04148 0.17122 0.21337 2.99120 R15 2.90998 0.18474 0.08487 0.13401 0.21889 3.12887 R16 2.04086 0.02454 0.00770 0.03233 0.04004 2.08089 R17 2.04007 0.02269 0.00738 0.02830 0.03568 2.07575 R18 2.06605 0.02401 0.01800 0.02246 0.04046 2.10651 R19 2.09451 0.01268 0.02964 0.01131 0.04094 2.13546 R20 2.90822 0.21071 0.12840 0.11737 0.24650 3.15472 A1 2.11220 -0.00340 0.00459 -0.00809 -0.00347 2.10873 A2 2.10000 0.00126 -0.00233 0.00319 0.00084 2.10084 A3 2.07098 0.00213 -0.00227 0.00489 0.00260 2.07358 A4 2.11168 0.00989 0.00343 0.00797 0.01117 2.12285 A5 2.10458 -0.00610 -0.00214 -0.00621 -0.00822 2.09636 A6 2.06692 -0.00379 -0.00129 -0.00177 -0.00295 2.06396 A7 2.05256 -0.00887 -0.01058 -0.00203 -0.01224 2.04031 A8 2.09359 -0.04353 -0.01240 -0.04127 -0.05243 2.04116 A9 2.13699 0.05232 0.02296 0.04314 0.06432 2.20131 A10 2.08441 -0.00304 0.00146 -0.00112 0.00031 2.08472 A11 2.06426 0.04715 -0.00542 0.05903 0.05267 2.11693 A12 2.13451 -0.04403 0.00395 -0.05774 -0.05325 2.08126 A13 2.09872 0.00883 -0.00147 0.00995 0.00824 2.10696 A14 2.07324 -0.00402 0.00102 -0.00430 -0.00316 2.07008 A15 2.11122 -0.00481 0.00045 -0.00566 -0.00510 2.10612 A16 2.10679 -0.00343 0.00256 -0.00673 -0.00417 2.10262 A17 2.07399 0.00199 -0.00123 0.00401 0.00277 2.07676 A18 2.10241 0.00144 -0.00133 0.00274 0.00140 2.10380 A19 2.01636 -0.03420 -0.03454 -0.01706 -0.05198 1.96438 A20 2.14151 -0.01492 0.01516 -0.04407 -0.03067 2.11084 A21 1.89314 0.00995 0.01018 0.02167 0.02988 1.92302 A22 1.83452 0.00951 -0.01396 0.01951 0.00816 1.84268 A23 1.86091 -0.00032 -0.00295 0.00718 0.00496 1.86587 A24 1.84392 -0.00122 -0.01021 0.00244 -0.00761 1.83631 A25 1.87552 -0.00232 -0.00003 -0.00415 -0.00446 1.87106 A26 1.88421 -0.02654 0.00483 -0.05322 -0.04562 1.83858 A27 1.93060 0.03715 0.01991 0.05547 0.07538 2.00599 A28 1.98846 -0.04824 -0.04682 -0.05800 -0.10277 1.88569 A29 1.87873 -0.00993 -0.01318 -0.01012 -0.02418 1.85455 A30 1.88708 0.04758 0.01525 0.07619 0.08501 1.97209 A31 1.89136 0.00191 0.02078 -0.00756 0.01699 1.90835 A32 1.10710 0.20057 -0.12808 0.36332 0.25557 1.36267 A33 2.21468 -0.00504 0.04640 0.01082 0.05048 2.26516 A34 1.42336 -0.07691 0.24941 -0.09877 0.17050 1.59386 D1 0.00097 0.00322 0.00038 0.00724 0.00688 0.00785 D2 -3.13669 0.00391 0.00188 0.00822 0.00886 -3.12784 D3 3.14039 0.00048 -0.00048 0.00148 0.00098 3.14137 D4 0.00273 0.00117 0.00102 0.00246 0.00296 0.00569 D5 -0.00319 -0.00149 -0.00127 -0.00311 -0.00407 -0.00726 D6 3.14078 -0.00290 -0.00030 -0.00609 -0.00586 3.13492 D7 3.14053 0.00120 -0.00043 0.00256 0.00174 -3.14091 D8 0.00132 -0.00020 0.00054 -0.00042 -0.00005 0.00127 D9 0.00343 0.00038 0.00131 -0.00006 0.00130 0.00473 D10 -3.12779 0.00768 0.00537 0.01695 0.01951 -3.10828 D11 3.14118 -0.00030 -0.00016 -0.00103 -0.00065 3.14052 D12 0.00996 0.00700 0.00390 0.01598 0.01755 0.02751 D13 -0.00577 -0.00564 -0.00219 -0.01108 -0.01236 -0.01813 D14 3.13030 0.00922 -0.00492 0.02257 0.01897 -3.13392 D15 3.12517 -0.01376 -0.00644 -0.02909 -0.03325 3.09192 D16 -0.02194 0.00109 -0.00917 0.00456 -0.00192 -0.02387 D17 3.10473 0.00337 -0.01564 0.00724 -0.00678 3.09795 D18 -0.99773 0.00024 0.00240 0.00205 0.00396 -0.99377 D19 1.00413 0.00675 0.00024 0.01665 0.01695 1.02108 D20 -0.02597 0.01146 -0.01130 0.02541 0.01388 -0.01209 D21 2.15475 0.00833 0.00674 0.02021 0.02462 2.17938 D22 -2.12657 0.01484 0.00458 0.03481 0.03761 -2.08896 D23 0.00377 0.00749 0.00139 0.01537 0.01553 0.01930 D24 -3.14149 0.00582 -0.00021 0.01234 0.01138 -3.13011 D25 -3.13207 -0.00830 0.00425 -0.02009 -0.01549 3.13562 D26 0.00585 -0.00997 0.00265 -0.02311 -0.01964 -0.01379 D27 2.10256 -0.02409 -0.00419 -0.05123 -0.05115 2.05141 D28 -2.12921 -0.03095 -0.00627 -0.06386 -0.06756 -2.19677 D29 0.00640 -0.03512 0.00328 -0.07355 -0.06722 -0.06082 D30 -1.04472 -0.00863 -0.00702 -0.01635 -0.01971 -1.06443 D31 1.00670 -0.01549 -0.00909 -0.02898 -0.03612 0.97058 D32 -3.14088 -0.01966 0.00046 -0.03867 -0.03577 3.10653 D33 0.00070 -0.00396 0.00033 -0.00837 -0.00740 -0.00670 D34 3.13988 -0.00254 -0.00066 -0.00534 -0.00558 3.13430 D35 -3.13714 -0.00225 0.00197 -0.00528 -0.00317 -3.14031 D36 0.00203 -0.00083 0.00098 -0.00225 -0.00134 0.00069 D37 0.08383 0.00817 0.03466 0.01834 0.04661 0.13044 D38 -2.11126 0.00646 0.01092 0.01630 0.02414 -2.08712 D39 2.17999 0.00978 0.01701 0.01674 0.03047 2.21046 D40 0.84671 0.08273 0.15727 0.17918 0.32787 1.17458 D41 -0.10449 -0.04889 -0.04330 -0.10518 -0.14603 -0.25052 D42 0.05955 0.06208 0.02455 0.13115 0.15273 0.21228 D43 -0.76779 -0.16153 -0.03664 -0.30301 -0.33831 -1.10610 D44 -2.03500 0.09287 0.03744 0.18178 0.22031 -1.81469 D45 -2.86234 -0.13075 -0.02375 -0.25238 -0.27073 -3.13307 D46 2.21657 0.07820 0.03461 0.15710 0.19043 2.40701 D47 1.38923 -0.14542 -0.02658 -0.27706 -0.30060 1.08863 Item Value Threshold Converged? Maximum Force 0.235288 0.000450 NO RMS Force 0.055458 0.000300 NO Maximum Displacement 0.933210 0.001800 NO RMS Displacement 0.148612 0.001200 NO Predicted change in Energy=-3.382932D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.436713 0.407213 -0.830911 2 6 0 -1.048985 0.435328 -0.824056 3 6 0 -0.335666 1.647670 -0.830034 4 6 0 -1.138715 2.902030 -0.837792 5 6 0 -2.536982 2.824271 -0.860899 6 6 0 -3.178289 1.594828 -0.853550 7 1 0 -2.970677 -0.547777 -0.826269 8 1 0 -0.480832 -0.500131 -0.819334 9 1 0 -3.112880 3.753776 -0.877359 10 1 0 -4.270726 1.537627 -0.864784 11 8 0 2.064349 2.783916 -0.932492 12 8 0 1.077880 3.424766 0.734856 13 6 0 1.219744 1.551993 -0.867624 14 6 0 -0.433967 4.341708 -0.855550 15 1 0 -0.755861 4.815904 -1.811645 16 1 0 -0.759218 5.041562 -0.030082 17 1 0 1.584535 0.958159 -0.015072 18 1 0 1.458749 0.990245 -1.780796 19 16 0 1.216901 4.110394 -0.765816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388030 0.000000 3 C 2.439904 1.406638 0.000000 4 C 2.812287 2.468371 1.489418 0.000000 5 C 2.419323 2.814701 2.496224 1.400619 0.000000 6 C 1.400313 2.424716 2.843212 2.422579 1.386672 7 H 1.094142 2.158565 3.429765 3.906071 3.400000 8 H 2.156125 1.094488 2.152728 3.465235 3.909109 9 H 3.414505 3.908273 3.485806 2.150434 1.093576 10 H 2.154666 3.405340 3.936752 3.416404 2.159013 11 O 5.091031 3.901342 2.657372 3.206640 4.602065 12 O 4.889746 3.986289 2.757729 2.767629 3.996781 13 C 3.831650 2.529025 1.558803 2.717685 3.966324 14 C 4.414957 3.954622 2.695952 1.603015 2.593321 15 H 4.819093 4.500077 3.343327 2.181257 2.836002 16 H 4.993246 4.683134 3.512524 2.318191 2.960925 17 H 4.139997 2.804146 2.196989 3.445517 4.602685 18 H 4.051769 2.740805 2.134498 3.360208 4.491740 19 S 5.202564 4.317839 2.911975 2.648442 3.969230 6 7 8 9 10 6 C 0.000000 7 H 2.152813 0.000000 8 H 3.415596 2.490310 0.000000 9 H 2.160070 4.304206 5.002676 0.000000 10 H 1.093991 2.457747 4.303233 2.500416 0.000000 11 O 5.376376 6.038457 4.156407 5.267578 6.456857 12 O 4.897621 5.882944 4.499990 4.502217 5.893024 13 C 4.398264 4.687257 2.665616 4.859997 5.490489 14 C 3.882867 5.508432 4.842202 2.742757 4.752228 15 H 4.142636 5.886039 5.414846 2.748917 4.898767 16 H 4.290685 6.063430 5.604532 2.813538 5.030405 17 H 4.877796 4.865784 2.653148 5.533961 5.944904 18 H 4.767329 4.785024 2.628233 5.417850 5.828000 19 S 5.064925 6.264026 4.913461 4.345874 6.061598 11 12 13 14 15 11 O 0.000000 12 O 2.040554 0.000000 13 C 1.495058 2.468876 0.000000 14 C 2.945203 2.378204 3.243056 0.000000 15 H 3.585453 3.432571 3.930306 1.114718 0.000000 16 H 3.726103 2.563999 4.098153 1.130036 1.795800 17 H 2.098873 2.627402 1.101162 4.028543 4.856678 18 H 2.074519 3.521429 1.098439 3.958631 4.420534 19 S 1.582875 1.655726 2.560427 1.669408 2.341643 16 17 18 19 16 H 0.000000 17 H 4.708246 0.000000 18 H 4.939388 1.770489 0.000000 19 S 2.305086 3.261189 3.289986 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.980453 0.681606 0.082804 2 6 0 1.791341 1.394279 0.013983 3 6 0 0.547243 0.745561 -0.086091 4 6 0 0.563615 -0.743597 -0.108620 5 6 0 1.789032 -1.419620 -0.053157 6 6 0 2.981171 -0.718202 0.045213 7 1 0 3.936838 1.207445 0.160071 8 1 0 1.805201 2.488541 0.031370 9 1 0 1.785694 -2.512822 -0.081563 10 1 0 3.936210 -1.249446 0.095185 11 8 0 -2.076506 1.057613 -0.369281 12 8 0 -1.697577 -0.026822 1.317217 13 6 0 -0.715122 1.652614 -0.202526 14 6 0 -0.792644 -1.589394 -0.230465 15 1 0 -0.704360 -2.151921 -1.188779 16 1 0 -0.945361 -2.363909 0.578105 17 1 0 -0.769179 2.340400 0.655720 18 1 0 -0.556369 2.265249 -1.100326 19 16 0 -2.072909 -0.518084 -0.218757 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1486421 0.7899857 0.6300610 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.1045844668 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\endo pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999697 -0.020560 0.013363 -0.002346 Ang= -2.82 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) = 0.439188434619E-01 A.U. after 20 cycles NFock= 19 Conv=0.99D-08 -V/T= 1.0013 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 -0.014604876 0.002532512 -0.000772207 2 6 0.022038945 0.011269608 -0.000476548 3 6 -0.010897311 0.050308315 0.000136936 4 6 0.042403766 -0.006806413 0.004235688 5 6 0.020339570 0.016212478 0.000733633 6 6 -0.004644350 -0.015720682 -0.000078065 7 1 0.002238314 0.001128707 0.000389189 8 1 -0.002294400 0.000388981 0.000724803 9 1 -0.000149587 -0.002343652 0.000566667 10 1 0.002009878 0.001354939 0.000159467 11 8 0.003491255 -0.080124242 -0.079015207 12 8 -0.010375002 0.067422331 -0.012623243 13 6 -0.016498440 0.003134896 -0.003209182 14 6 -0.081445178 -0.040565732 -0.037081264 15 1 -0.003660121 0.002320650 0.002983111 16 1 -0.003391528 -0.012577041 -0.003792657 17 1 0.001489157 0.006614380 0.006004755 18 1 0.007292438 0.003313763 -0.005994869 19 16 0.046657468 -0.007863797 0.127108992 ------------------------------------------------------------------- Cartesian Forces: Max 0.127108992 RMS 0.030360127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064642094 RMS 0.018269440 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= -2.50D-01 DEPred=-3.38D-01 R= 7.40D-01 TightC=F SS= 1.41D+00 RLast= 9.43D-01 DXNew= 8.4853D-01 2.8290D+00 Trust test= 7.40D-01 RLast= 9.43D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01807 0.01817 0.01828 0.02015 0.02022 Eigenvalues --- 0.02129 0.02159 0.02195 0.02286 0.02351 Eigenvalues --- 0.04892 0.05457 0.06902 0.08029 0.08442 Eigenvalues --- 0.10812 0.11380 0.12828 0.13280 0.15103 Eigenvalues --- 0.15999 0.15999 0.16000 0.16001 0.22000 Eigenvalues --- 0.22533 0.23299 0.24263 0.24697 0.26567 Eigenvalues --- 0.33612 0.33652 0.33673 0.33685 0.35127 Eigenvalues --- 0.37211 0.37227 0.37245 0.37775 0.39802 Eigenvalues --- 0.40288 0.41373 0.42195 0.43433 0.48497 Eigenvalues --- 0.49658 0.54909 0.56567 0.83615 1.07912 Eigenvalues --- 1.31388 RFO step: Lambda=-8.14088505D-02 EMin= 1.80661171D-02 Quartic linear search produced a step of 0.31344. Iteration 1 RMS(Cart)= 0.09780632 RMS(Int)= 0.01053672 Iteration 2 RMS(Cart)= 0.00697365 RMS(Int)= 0.00514803 Iteration 3 RMS(Cart)= 0.00020381 RMS(Int)= 0.00514705 Iteration 4 RMS(Cart)= 0.00000232 RMS(Int)= 0.00514705 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00514705 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62300 0.00633 0.00481 0.01165 0.01671 2.63970 R2 2.64621 -0.01160 -0.00881 -0.00890 -0.01736 2.62885 R3 2.06763 -0.00208 -0.00231 -0.00337 -0.00568 2.06195 R4 2.65816 -0.01159 -0.00760 -0.02242 -0.03013 2.62803 R5 2.06828 -0.00152 -0.00244 -0.00140 -0.00384 2.06445 R6 2.81459 -0.04839 0.00944 -0.13778 -0.12793 2.68666 R7 2.94571 -0.02634 0.03586 -0.10843 -0.07122 2.87449 R8 2.64679 -0.01192 -0.01208 -0.01489 -0.02721 2.61957 R9 3.02926 -0.05236 0.03453 -0.13375 -0.09968 2.92958 R10 2.62043 0.00808 0.00584 0.01359 0.01955 2.63998 R11 2.06656 -0.00192 -0.00270 -0.00230 -0.00500 2.06156 R12 2.06734 -0.00208 -0.00248 -0.00306 -0.00555 2.06179 R13 2.82525 -0.03348 0.04251 -0.11983 -0.07660 2.74865 R14 2.99120 0.06464 0.06688 -0.00580 0.06001 3.05121 R15 3.12887 -0.03849 0.06861 -0.11144 -0.04284 3.08603 R16 2.08089 0.00158 0.01255 -0.01138 0.00117 2.08207 R17 2.07575 0.00488 0.01118 -0.00034 0.01084 2.08659 R18 2.10651 -0.00051 0.01268 -0.01257 0.00012 2.10663 R19 2.13546 -0.00958 0.01283 -0.03013 -0.01730 2.11816 R20 3.15472 0.05999 0.07726 -0.01291 0.06332 3.21804 A1 2.10873 -0.00736 -0.00109 -0.01699 -0.01787 2.09086 A2 2.10084 0.00223 0.00026 0.00130 0.00146 2.10230 A3 2.07358 0.00513 0.00082 0.01569 0.01640 2.08998 A4 2.12285 0.00298 0.00350 -0.00056 0.00267 2.12552 A5 2.09636 -0.00332 -0.00258 -0.00823 -0.01067 2.08569 A6 2.06396 0.00034 -0.00093 0.00878 0.00799 2.07195 A7 2.04031 0.00430 -0.00384 0.01926 0.01528 2.05559 A8 2.04116 -0.02199 -0.01643 -0.02535 -0.04049 2.00067 A9 2.20131 0.01758 0.02016 0.00559 0.02423 2.22554 A10 2.08472 0.00504 0.00010 0.01626 0.01689 2.10161 A11 2.11693 0.01469 0.01651 0.00067 0.01431 2.13124 A12 2.08126 -0.01981 -0.01669 -0.01684 -0.03140 2.04985 A13 2.10696 0.00244 0.00258 -0.00135 0.00071 2.10767 A14 2.07008 0.00018 -0.00099 0.00775 0.00700 2.07708 A15 2.10612 -0.00262 -0.00160 -0.00646 -0.00781 2.09832 A16 2.10262 -0.00743 -0.00131 -0.01674 -0.01795 2.08467 A17 2.07676 0.00501 0.00087 0.01485 0.01567 2.09243 A18 2.10380 0.00243 0.00044 0.00189 0.00228 2.10608 A19 1.96438 0.00685 -0.01629 0.06193 0.03771 2.00209 A20 2.11084 0.00108 -0.00961 -0.00423 -0.01571 2.09513 A21 1.92302 0.00431 0.00937 0.01728 0.02728 1.95030 A22 1.84268 0.00322 0.00256 0.02257 0.02423 1.86692 A23 1.86587 -0.00769 0.00155 -0.03479 -0.03357 1.83230 A24 1.83631 -0.00403 -0.00239 -0.02822 -0.02892 1.80739 A25 1.87106 0.00351 -0.00140 0.03268 0.03002 1.90108 A26 1.83858 -0.00730 -0.01430 0.00126 -0.01490 1.82368 A27 2.00599 -0.00295 0.02363 -0.06921 -0.04098 1.96501 A28 1.88569 0.00469 -0.03221 0.06481 0.02756 1.91325 A29 1.85455 0.00062 -0.00758 0.00031 -0.00848 1.84607 A30 1.97209 0.01120 0.02665 0.01259 0.04145 2.01354 A31 1.90835 -0.00577 0.00533 -0.01135 -0.00593 1.90241 A32 1.36267 0.05910 0.08010 0.09004 0.19735 1.56002 A33 2.26516 -0.05001 0.01582 -0.15886 -0.14294 2.12222 A34 1.59386 -0.02880 0.05344 0.07635 0.15932 1.75318 D1 0.00785 0.00101 0.00216 0.00157 0.00397 0.01182 D2 -3.12784 0.00133 0.00278 0.00307 0.00604 -3.12180 D3 3.14137 0.00030 0.00031 0.00168 0.00212 -3.13969 D4 0.00569 0.00062 0.00093 0.00318 0.00418 0.00987 D5 -0.00726 -0.00052 -0.00128 -0.00301 -0.00423 -0.01149 D6 3.13492 -0.00065 -0.00184 0.00075 -0.00119 3.13372 D7 -3.14091 0.00019 0.00055 -0.00305 -0.00232 3.13996 D8 0.00127 0.00007 -0.00002 0.00070 0.00071 0.00198 D9 0.00473 0.00021 0.00041 0.00362 0.00394 0.00867 D10 -3.10828 0.00378 0.00611 0.02124 0.02765 -3.08063 D11 3.14052 -0.00012 -0.00021 0.00210 0.00183 -3.14083 D12 0.02751 0.00345 0.00550 0.01971 0.02554 0.05305 D13 -0.01813 -0.00188 -0.00387 -0.00747 -0.01167 -0.02980 D14 -3.13392 0.00248 0.00595 -0.01093 -0.00318 -3.13710 D15 3.09192 -0.00657 -0.01042 -0.02745 -0.04005 3.05187 D16 -0.02387 -0.00221 -0.00060 -0.03090 -0.03157 -0.05543 D17 3.09795 0.00246 -0.00212 0.00098 0.00030 3.09825 D18 -0.99377 -0.00351 0.00124 -0.03631 -0.03538 -1.02916 D19 1.02108 0.00442 0.00531 0.02247 0.02890 1.04998 D20 -0.01209 0.00673 0.00435 0.02025 0.02707 0.01498 D21 2.17938 0.00076 0.00772 -0.01704 -0.00861 2.17077 D22 -2.08896 0.00870 0.01179 0.04174 0.05567 -2.03329 D23 0.01930 0.00236 0.00487 0.00607 0.01144 0.03075 D24 -3.13011 0.00139 0.00357 -0.00158 0.00249 -3.12762 D25 3.13562 -0.00140 -0.00485 0.00971 0.00399 3.13961 D26 -0.01379 -0.00237 -0.00616 0.00205 -0.00497 -0.01876 D27 2.05141 -0.00482 -0.01603 -0.00260 -0.02158 2.02983 D28 -2.19677 -0.01044 -0.02118 -0.03874 -0.06163 -2.25840 D29 -0.06082 -0.01638 -0.02107 -0.05148 -0.07683 -0.13764 D30 -1.06443 -0.00082 -0.00618 -0.00653 -0.01401 -1.07844 D31 0.97058 -0.00645 -0.01132 -0.04267 -0.05406 0.91652 D32 3.10653 -0.01239 -0.01121 -0.05541 -0.06926 3.03727 D33 -0.00670 -0.00104 -0.00232 -0.00053 -0.00302 -0.00973 D34 3.13430 -0.00091 -0.00175 -0.00434 -0.00608 3.12822 D35 -3.14031 -0.00006 -0.00099 0.00723 0.00597 -3.13434 D36 0.00069 0.00006 -0.00042 0.00342 0.00292 0.00361 D37 0.13044 0.00905 0.01461 0.07868 0.09497 0.22541 D38 -2.08712 0.00951 0.00757 0.09156 0.10099 -1.98613 D39 2.21046 0.01067 0.00955 0.08236 0.09348 2.30394 D40 1.17458 0.00834 0.10277 0.08257 0.16755 1.34213 D41 -0.25052 -0.02132 -0.04577 -0.15192 -0.18596 -0.43648 D42 0.21228 0.02441 0.04787 0.13604 0.17196 0.38423 D43 -1.10610 -0.03828 -0.10604 -0.07792 -0.18121 -1.28731 D44 -1.81469 0.02401 0.06905 0.08631 0.14675 -1.66794 D45 -3.13307 -0.03868 -0.08486 -0.12765 -0.20641 2.94370 D46 2.40701 0.02009 0.05969 0.08565 0.13519 2.54220 D47 1.08863 -0.04260 -0.09422 -0.12831 -0.21797 0.87065 Item Value Threshold Converged? Maximum Force 0.064642 0.000450 NO RMS Force 0.018269 0.000300 NO Maximum Displacement 0.575909 0.001800 NO RMS Displacement 0.098346 0.001200 NO Predicted change in Energy=-4.871649D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.442572 0.413441 -0.836088 2 6 0 -1.046531 0.460768 -0.827536 3 6 0 -0.354451 1.667000 -0.835631 4 6 0 -1.115796 2.867665 -0.842174 5 6 0 -2.500787 2.820203 -0.876053 6 6 0 -3.174188 1.596230 -0.867434 7 1 0 -2.963474 -0.545292 -0.827678 8 1 0 -0.476680 -0.471274 -0.821706 9 1 0 -3.061905 3.755597 -0.893712 10 1 0 -4.264576 1.560823 -0.881593 11 8 0 1.995468 2.716883 -0.978449 12 8 0 1.294750 3.729524 0.945258 13 6 0 1.158654 1.529234 -0.908633 14 6 0 -0.448153 4.266718 -0.857325 15 1 0 -0.764321 4.716153 -1.827263 16 1 0 -0.851680 4.944941 -0.061363 17 1 0 1.557106 0.949484 -0.060664 18 1 0 1.388651 0.995037 -1.847218 19 16 0 1.233130 4.100349 -0.643946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396870 0.000000 3 C 2.435500 1.390696 0.000000 4 C 2.789908 2.407938 1.421720 0.000000 5 C 2.407798 2.772030 2.436856 1.386217 0.000000 6 C 1.391127 2.412010 2.820804 2.419538 1.397016 7 H 1.091136 2.164909 3.420716 3.881031 3.397496 8 H 2.155843 1.092458 2.141809 3.399618 3.864425 9 H 3.399543 3.862901 3.419929 2.139723 1.090929 10 H 2.153660 3.401303 3.911836 3.409429 2.167262 11 O 5.002231 3.790328 2.577746 3.117896 4.498607 12 O 5.304449 4.394219 3.185190 3.122251 4.306987 13 C 3.770820 2.451741 1.521117 2.639875 3.880614 14 C 4.338882 3.852817 2.601496 1.550266 2.511187 15 H 4.723588 4.380342 3.232439 2.123874 2.741302 16 H 4.864733 4.553328 3.404648 2.234837 2.810300 17 H 4.109264 2.757873 2.183908 3.381507 4.542130 18 H 4.004861 2.693567 2.124441 3.284678 4.404784 19 S 5.209702 4.298500 2.911759 2.660123 3.954084 6 7 8 9 10 6 C 0.000000 7 H 2.152231 0.000000 8 H 3.399002 2.487903 0.000000 9 H 2.162444 4.302522 4.955300 0.000000 10 H 1.091055 2.476185 4.298972 2.502718 0.000000 11 O 5.290892 5.937645 4.037378 5.163635 6.366633 12 O 5.273349 6.288866 4.889461 4.728947 6.240734 13 C 4.333556 4.615425 2.585324 4.771795 5.423390 14 C 3.816134 5.429840 4.738211 2.663507 4.678413 15 H 4.057419 5.789494 5.291812 2.659525 4.806473 16 H 4.154234 5.932080 5.482165 2.644322 4.875746 17 H 4.842965 4.822687 2.595000 5.468409 5.910977 18 H 4.705413 4.727903 2.584802 5.323280 5.762944 19 S 5.073954 6.263164 4.884135 4.316082 6.060564 11 12 13 14 15 11 O 0.000000 12 O 2.284097 0.000000 13 C 1.454525 2.880401 0.000000 14 C 2.896194 2.564292 3.174631 0.000000 15 H 3.511980 3.591669 3.833819 1.114780 0.000000 16 H 3.729818 2.664149 4.052945 1.120882 1.782800 17 H 2.039164 2.968052 1.101783 3.957243 4.764209 18 H 2.021816 3.909497 1.104177 3.880417 4.299115 19 S 1.614630 1.633058 2.585776 1.702915 2.401929 16 17 18 19 16 H 0.000000 17 H 4.665397 0.000000 18 H 4.879560 1.795056 0.000000 19 S 2.323612 3.220734 3.333918 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 3.005593 0.635345 0.185667 2 6 0 1.810804 1.354106 0.101368 3 6 0 0.584966 0.719925 -0.069427 4 6 0 0.578456 -0.699696 -0.146391 5 6 0 1.766767 -1.411102 -0.087929 6 6 0 2.986437 -0.751927 0.083959 7 1 0 3.955280 1.155165 0.321538 8 1 0 1.833488 2.444578 0.163194 9 1 0 1.736235 -2.499059 -0.162384 10 1 0 3.919597 -1.314261 0.142220 11 8 0 -1.930196 1.124462 -0.463229 12 8 0 -2.092198 -0.198734 1.391496 13 6 0 -0.599767 1.661392 -0.223836 14 6 0 -0.729672 -1.508390 -0.341685 15 1 0 -0.602925 -2.009575 -1.329350 16 1 0 -0.840763 -2.334849 0.407315 17 1 0 -0.712444 2.322446 0.650370 18 1 0 -0.405541 2.279790 -1.117742 19 16 0 -2.070330 -0.465499 -0.219478 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1392326 0.7663653 0.6237825 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 343.8230960242 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\endo pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999665 -0.019909 0.015102 0.006716 Ang= -2.97 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) = -0.239879779772E-01 A.U. after 19 cycles NFock= 18 Conv=0.47D-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 -0.002332383 -0.003645094 -0.000440940 2 6 -0.000471161 -0.011216583 0.000260248 3 6 0.005929032 0.020975985 -0.000971907 4 6 0.028236698 0.016918658 0.003223637 5 6 -0.008910786 0.004514041 0.001839629 6 6 -0.004139646 -0.000406565 0.000018645 7 1 0.001568394 0.000164221 0.000327407 8 1 -0.001794416 -0.001625034 0.000640033 9 1 -0.001850166 -0.001103343 0.000120684 10 1 0.000924817 0.001323248 -0.000075869 11 8 -0.018650825 -0.038081550 -0.035947151 12 8 -0.009694506 0.037723500 -0.070331485 13 6 -0.000608313 0.001082393 -0.003387014 14 6 -0.052249839 -0.036973615 -0.019917728 15 1 0.004411258 0.004315844 0.001765626 16 1 -0.001754140 -0.005383474 -0.000965191 17 1 0.000472234 0.000443134 0.005492375 18 1 0.005065559 -0.001245706 -0.003834785 19 16 0.055848187 0.012219941 0.122183787 ------------------------------------------------------------------- Cartesian Forces: Max 0.122183787 RMS 0.024515021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.077374645 RMS 0.012325290 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= -6.79D-02 DEPred=-4.87D-02 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 6.80D-01 DXNew= 1.4270D+00 2.0389D+00 Trust test= 1.39D+00 RLast= 6.80D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01808 0.01818 0.01829 0.02010 0.02021 Eigenvalues --- 0.02126 0.02156 0.02199 0.02286 0.02386 Eigenvalues --- 0.04862 0.05591 0.07012 0.07454 0.07969 Eigenvalues --- 0.08574 0.11377 0.12465 0.12845 0.13294 Eigenvalues --- 0.15998 0.16000 0.16000 0.16022 0.21999 Eigenvalues --- 0.22465 0.22802 0.24240 0.24678 0.27492 Eigenvalues --- 0.33650 0.33662 0.33670 0.33685 0.35755 Eigenvalues --- 0.37188 0.37224 0.37268 0.38239 0.39780 Eigenvalues --- 0.40096 0.41364 0.42478 0.44345 0.48410 Eigenvalues --- 0.49552 0.55123 0.57790 0.73664 1.05377 Eigenvalues --- 1.33331 RFO step: Lambda=-3.16611304D-02 EMin= 1.80757321D-02 Quartic linear search produced a step of 0.65396. Iteration 1 RMS(Cart)= 0.10324116 RMS(Int)= 0.01101954 Iteration 2 RMS(Cart)= 0.00976565 RMS(Int)= 0.00688698 Iteration 3 RMS(Cart)= 0.00014818 RMS(Int)= 0.00688655 Iteration 4 RMS(Cart)= 0.00000169 RMS(Int)= 0.00688655 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00688655 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63970 0.00198 0.01092 0.00115 0.01260 2.65230 R2 2.62885 0.00316 -0.01135 0.02149 0.01094 2.63979 R3 2.06195 -0.00089 -0.00371 -0.00171 -0.00542 2.05653 R4 2.62803 0.01369 -0.01970 0.05944 0.03948 2.66752 R5 2.06445 0.00045 -0.00251 0.00347 0.00096 2.06541 R6 2.68666 -0.00830 -0.08366 0.01840 -0.06593 2.62074 R7 2.87449 -0.00871 -0.04657 -0.00294 -0.04785 2.82664 R8 2.61957 0.01266 -0.01780 0.05687 0.03854 2.65811 R9 2.92958 -0.02447 -0.06519 -0.02832 -0.09492 2.83465 R10 2.63998 0.00277 0.01278 0.00158 0.01462 2.65460 R11 2.06156 0.00000 -0.00327 0.00192 -0.00135 2.06021 R12 2.06179 -0.00097 -0.00363 -0.00194 -0.00557 2.05622 R13 2.74865 -0.01033 -0.05009 -0.00255 -0.05104 2.69761 R14 3.05121 0.03495 0.03924 0.02469 0.06331 3.11451 R15 3.08603 -0.07737 -0.02801 -0.10226 -0.13028 2.95576 R16 2.08207 0.00416 0.00077 0.01591 0.01668 2.09875 R17 2.08659 0.00492 0.00709 0.01548 0.02257 2.10916 R18 2.10663 -0.00105 0.00008 0.00039 0.00046 2.10709 R19 2.11816 -0.00331 -0.01131 0.00155 -0.00976 2.10840 R20 3.21804 0.04200 0.04141 0.02994 0.07032 3.28836 A1 2.09086 -0.00069 -0.01169 0.00582 -0.00548 2.08538 A2 2.10230 -0.00100 0.00095 -0.01009 -0.00933 2.09298 A3 2.08998 0.00169 0.01072 0.00428 0.01480 2.10478 A4 2.12552 -0.00064 0.00175 -0.01090 -0.00986 2.11566 A5 2.08569 -0.00214 -0.00698 -0.01010 -0.01673 2.06895 A6 2.07195 0.00278 0.00522 0.02102 0.02660 2.09855 A7 2.05559 0.00193 0.00999 0.00900 0.01909 2.07469 A8 2.00067 -0.00247 -0.02648 0.02829 0.00526 2.00593 A9 2.22554 0.00040 0.01584 -0.03708 -0.02515 2.20039 A10 2.10161 -0.00195 0.01105 -0.01472 -0.00250 2.09911 A11 2.13124 0.00742 0.00936 0.00758 0.01086 2.14210 A12 2.04985 -0.00554 -0.02054 0.00715 -0.00859 2.04126 A13 2.10767 0.00103 0.00046 -0.00077 -0.00154 2.10612 A14 2.07708 0.00170 0.00458 0.01502 0.02019 2.09727 A15 2.09832 -0.00274 -0.00511 -0.01425 -0.01875 2.07957 A16 2.08467 0.00028 -0.01174 0.01141 -0.00020 2.08447 A17 2.09243 0.00120 0.01025 0.00180 0.01198 2.10440 A18 2.10608 -0.00147 0.00149 -0.01321 -0.01179 2.09430 A19 2.00209 0.02122 0.02466 0.11823 0.13105 2.13314 A20 2.09513 -0.00270 -0.01027 -0.02927 -0.04269 2.05244 A21 1.95030 0.00247 0.01784 -0.00206 0.01644 1.96674 A22 1.86692 0.00168 0.01585 0.02230 0.03708 1.90399 A23 1.83230 -0.00195 -0.02195 0.01134 -0.01140 1.82090 A24 1.80739 0.00004 -0.01891 0.00606 -0.00960 1.79779 A25 1.90108 0.00050 0.01963 -0.00754 0.01045 1.91153 A26 1.82368 -0.00314 -0.00975 0.02082 0.00774 1.83142 A27 1.96501 -0.00512 -0.02680 -0.03216 -0.05211 1.91289 A28 1.91325 0.01499 0.01802 0.08478 0.09554 2.00879 A29 1.84607 0.00195 -0.00555 -0.00184 -0.00913 1.83694 A30 2.01354 -0.00140 0.02711 -0.05647 -0.02719 1.98635 A31 1.90241 -0.00781 -0.00388 -0.01947 -0.02285 1.87956 A32 1.56002 0.02727 0.12906 0.06455 0.22755 1.78757 A33 2.12222 -0.04582 -0.09348 -0.16101 -0.24050 1.88172 A34 1.75318 -0.00798 0.10419 0.03447 0.17395 1.92713 D1 0.01182 0.00071 0.00260 0.00016 0.00343 0.01525 D2 -3.12180 0.00094 0.00395 -0.00288 0.00170 -3.12010 D3 -3.13969 0.00019 0.00139 0.00153 0.00321 -3.13648 D4 0.00987 0.00043 0.00274 -0.00152 0.00149 0.01136 D5 -0.01149 -0.00044 -0.00276 -0.00296 -0.00562 -0.01711 D6 3.13372 -0.00055 -0.00078 -0.00263 -0.00372 3.13000 D7 3.13996 0.00009 -0.00152 -0.00423 -0.00526 3.13469 D8 0.00198 -0.00002 0.00047 -0.00390 -0.00336 -0.00138 D9 0.00867 0.00021 0.00258 0.00465 0.00684 0.01551 D10 -3.08063 0.00283 0.01808 0.00185 0.02110 -3.05954 D11 -3.14083 -0.00005 0.00120 0.00753 0.00840 -3.13243 D12 0.05305 0.00258 0.01670 0.00474 0.02266 0.07570 D13 -0.02980 -0.00125 -0.00763 -0.00631 -0.01428 -0.04408 D14 -3.13710 0.00112 -0.00208 -0.00687 -0.00677 3.13931 D15 3.05187 -0.00434 -0.02619 -0.00062 -0.02902 3.02285 D16 -0.05543 -0.00198 -0.02064 -0.00118 -0.02151 -0.07695 D17 3.09825 0.00173 0.00019 0.01558 0.01805 3.11630 D18 -1.02916 -0.00104 -0.02314 0.00474 -0.01868 -1.04784 D19 1.04998 0.00204 0.01890 0.00835 0.02918 1.07916 D20 0.01498 0.00462 0.01770 0.01053 0.03183 0.04681 D21 2.17077 0.00185 -0.00563 -0.00032 -0.00491 2.16586 D22 -2.03329 0.00493 0.03641 0.00329 0.04295 -1.99033 D23 0.03075 0.00153 0.00748 0.00368 0.01198 0.04272 D24 -3.12762 0.00090 0.00163 0.00336 0.00577 -3.12185 D25 3.13961 -0.00048 0.00261 0.00425 0.00526 -3.13831 D26 -0.01876 -0.00112 -0.00325 0.00393 -0.00095 -0.01971 D27 2.02983 -0.00552 -0.01411 -0.04642 -0.06470 1.96513 D28 -2.25840 -0.00743 -0.04030 -0.05183 -0.09482 -2.35322 D29 -0.13764 -0.01025 -0.05024 -0.03842 -0.09445 -0.23209 D30 -1.07844 -0.00328 -0.00916 -0.04655 -0.05753 -1.13596 D31 0.91652 -0.00518 -0.03535 -0.05196 -0.08765 0.82887 D32 3.03727 -0.00800 -0.04529 -0.03855 -0.08727 2.95000 D33 -0.00973 -0.00064 -0.00198 0.00081 -0.00167 -0.01140 D34 3.12822 -0.00052 -0.00398 0.00051 -0.00351 3.12471 D35 -3.13434 -0.00004 0.00390 0.00085 0.00410 -3.13024 D36 0.00361 0.00007 0.00191 0.00055 0.00226 0.00587 D37 0.22541 0.00813 0.06211 0.03560 0.10024 0.32565 D38 -1.98613 0.00856 0.06605 0.05040 0.11895 -1.86718 D39 2.30394 0.00874 0.06113 0.05193 0.11553 2.41947 D40 1.34213 -0.00326 0.10957 0.03276 0.11959 1.46172 D41 -0.43648 -0.00548 -0.12161 -0.02923 -0.13486 -0.57134 D42 0.38423 0.00537 0.11245 0.02291 0.11714 0.50137 D43 -1.28731 -0.01093 -0.11850 -0.03663 -0.15110 -1.43841 D44 -1.66794 -0.00050 0.09597 -0.02824 0.05440 -1.61354 D45 2.94370 -0.01680 -0.13499 -0.08778 -0.21385 2.72986 D46 2.54220 0.00361 0.08841 0.02524 0.09827 2.64047 D47 0.87065 -0.01269 -0.14255 -0.03430 -0.16997 0.70068 Item Value Threshold Converged? Maximum Force 0.077375 0.000450 NO RMS Force 0.012325 0.000300 NO Maximum Displacement 0.727729 0.001800 NO RMS Displacement 0.106618 0.001200 NO Predicted change in Energy=-3.523226D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.477132 0.393546 -0.847083 2 6 0 -1.073935 0.423680 -0.840169 3 6 0 -0.368356 1.646267 -0.845379 4 6 0 -1.085468 2.833286 -0.838724 5 6 0 -2.491306 2.812614 -0.880521 6 6 0 -3.190458 1.594209 -0.877890 7 1 0 -2.999605 -0.561057 -0.838049 8 1 0 -0.531224 -0.525020 -0.836583 9 1 0 -3.052770 3.747039 -0.893811 10 1 0 -4.278433 1.591326 -0.894570 11 8 0 1.886152 2.718516 -0.990158 12 8 0 1.517344 4.114622 1.055955 13 6 0 1.118206 1.515902 -0.948066 14 6 0 -0.424872 4.180027 -0.840615 15 1 0 -0.676316 4.622001 -1.832943 16 1 0 -0.920530 4.841092 -0.090856 17 1 0 1.556755 0.939036 -0.106427 18 1 0 1.375270 1.019778 -1.914247 19 16 0 1.279323 4.166619 -0.489072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403538 0.000000 3 C 2.452804 1.411590 0.000000 4 C 2.808760 2.409634 1.386833 0.000000 5 C 2.419340 2.778052 2.422502 1.406611 0.000000 6 C 1.396917 2.418932 2.822769 2.442914 1.404753 7 H 1.088268 2.162850 3.434502 3.896856 3.412012 8 H 2.151844 1.092968 2.177405 3.403734 3.870872 9 H 3.402860 3.868253 3.409056 2.169852 1.090215 10 H 2.163704 3.411036 3.910772 3.426457 2.164616 11 O 4.946131 3.748451 2.500698 2.977689 4.379842 12 O 5.781332 4.892143 3.641938 3.465005 4.638366 13 C 3.767802 2.451544 1.495796 2.569753 3.835961 14 C 4.306885 3.812011 2.534395 1.500034 2.478217 15 H 4.700499 4.332390 3.150415 2.086955 2.734077 16 H 4.772374 4.483139 3.328830 2.148906 2.684331 17 H 4.137436 2.779298 2.179972 3.332533 4.527285 18 H 4.046234 2.739996 2.138972 3.240492 4.385574 19 S 5.336217 4.435165 3.032157 2.737201 4.025445 6 7 8 9 10 6 C 0.000000 7 H 2.164067 0.000000 8 H 3.400642 2.468645 0.000000 9 H 2.157287 4.308785 4.961044 0.000000 10 H 1.088106 2.504266 4.303935 2.479788 0.000000 11 O 5.200831 5.886371 4.048187 5.045800 6.267520 12 O 5.679405 6.771414 5.413373 4.982233 6.615330 13 C 4.309947 4.613267 2.626482 4.730534 5.397430 14 C 3.786332 5.395103 4.706251 2.663861 4.642651 15 H 4.049761 5.766418 5.244580 2.700937 4.800081 16 H 4.039090 5.836443 5.431650 2.527476 4.741565 17 H 4.853910 4.852419 2.652592 5.454591 5.924193 18 H 4.716978 4.774597 2.680015 5.299696 5.773280 19 S 5.171791 6.386074 5.040865 4.371143 6.138828 11 12 13 14 15 11 O 0.000000 12 O 2.504338 0.000000 13 C 1.427513 3.305867 0.000000 14 C 2.738469 2.715411 3.080617 0.000000 15 H 3.301483 3.662692 3.694749 1.115025 0.000000 16 H 3.632016 2.790370 3.993512 1.115715 1.772712 17 H 2.013959 3.381868 1.110610 3.869095 4.640226 18 H 2.000163 4.291893 1.116121 3.792146 4.146279 19 S 1.648130 1.564118 2.694984 1.740127 2.416172 16 17 18 19 16 H 0.000000 17 H 4.622036 0.000000 18 H 4.816419 1.818699 0.000000 19 S 2.335132 3.262005 3.455856 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 3.092434 0.520135 0.281333 2 6 0 1.934266 1.308022 0.193014 3 6 0 0.670504 0.726751 -0.047021 4 6 0 0.581154 -0.650978 -0.178123 5 6 0 1.741071 -1.444941 -0.125487 6 6 0 2.997613 -0.863104 0.110942 7 1 0 4.055367 0.990031 0.471815 8 1 0 2.029135 2.390720 0.308535 9 1 0 1.670888 -2.526070 -0.247154 10 1 0 3.885630 -1.489577 0.165090 11 8 0 -1.747010 1.177108 -0.501217 12 8 0 -2.527151 -0.350625 1.323372 13 6 0 -0.449100 1.702767 -0.223897 14 6 0 -0.716720 -1.359192 -0.431219 15 1 0 -0.621387 -1.774191 -1.461737 16 1 0 -0.794170 -2.248970 0.237450 17 1 0 -0.598805 2.348923 0.666904 18 1 0 -0.240305 2.340045 -1.116090 19 16 0 -2.143775 -0.392471 -0.192457 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1740242 0.7199661 0.5948970 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 341.4035207780 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\endo pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999466 -0.023811 0.014334 0.017159 Ang= -3.74 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) = -0.603190434127E-01 A.U. after 19 cycles NFock= 18 Conv=0.28D-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 0.010471572 0.000307292 -0.000311296 2 6 -0.009203540 -0.001784860 0.000620449 3 6 -0.000233185 -0.017755153 -0.001951932 4 6 -0.004962675 0.014142727 0.000827050 5 6 -0.008468706 -0.009211114 0.003188383 6 6 0.005514619 0.009926431 0.000256223 7 1 0.000049372 0.000278385 0.000152532 8 1 0.000053133 0.002010383 0.000332712 9 1 0.000789223 -0.000838844 -0.000200353 10 1 0.000133481 0.000029823 -0.000226473 11 8 -0.006626803 -0.007585875 -0.013467180 12 8 -0.020392270 0.004889799 -0.066566582 13 6 0.006967479 -0.001163351 0.000639703 14 6 -0.031098625 -0.011403591 -0.002171055 15 1 0.007418935 0.004765305 0.000430755 16 1 -0.002042406 0.001257692 0.000285392 17 1 -0.001836310 -0.001406347 0.001259252 18 1 0.002032654 0.000068026 0.000986524 19 16 0.051434052 0.013473271 0.075915895 ------------------------------------------------------------------- Cartesian Forces: Max 0.075915895 RMS 0.016772942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.069019849 RMS 0.008261983 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.63D-02 DEPred=-3.52D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 6.84D-01 DXNew= 2.4000D+00 2.0531D+00 Trust test= 1.03D+00 RLast= 6.84D-01 DXMaxT set to 2.05D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01804 0.01820 0.01832 0.02008 0.02017 Eigenvalues --- 0.02119 0.02150 0.02200 0.02284 0.02434 Eigenvalues --- 0.04827 0.05700 0.06859 0.07666 0.07859 Eigenvalues --- 0.08490 0.11970 0.12676 0.13075 0.14102 Eigenvalues --- 0.15997 0.16000 0.16003 0.16046 0.21999 Eigenvalues --- 0.22345 0.22660 0.24226 0.24657 0.27180 Eigenvalues --- 0.33652 0.33665 0.33678 0.33686 0.35260 Eigenvalues --- 0.37126 0.37230 0.37249 0.37635 0.39556 Eigenvalues --- 0.39952 0.41113 0.42435 0.44775 0.48407 Eigenvalues --- 0.50270 0.54661 0.58624 0.67536 0.96277 Eigenvalues --- 1.29928 RFO step: Lambda=-1.13126877D-02 EMin= 1.80358535D-02 Quartic linear search produced a step of 0.29813. Iteration 1 RMS(Cart)= 0.03832387 RMS(Int)= 0.00198731 Iteration 2 RMS(Cart)= 0.00157493 RMS(Int)= 0.00136296 Iteration 3 RMS(Cart)= 0.00000239 RMS(Int)= 0.00136296 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00136296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65230 -0.00950 0.00376 -0.02426 -0.02037 2.63194 R2 2.63979 0.00216 0.00326 0.00331 0.00678 2.64657 R3 2.05653 -0.00027 -0.00162 -0.00097 -0.00258 2.05394 R4 2.66752 -0.00248 0.01177 -0.01386 -0.00217 2.66535 R5 2.06541 -0.00172 0.00029 -0.00683 -0.00654 2.05887 R6 2.62074 0.01344 -0.01965 0.03906 0.01872 2.63945 R7 2.82664 0.00470 -0.01427 0.01203 -0.00221 2.82443 R8 2.65811 0.00091 0.01149 -0.00108 0.01028 2.66839 R9 2.83465 0.00097 -0.02830 0.00857 -0.02027 2.81439 R10 2.65460 -0.01035 0.00436 -0.02659 -0.02215 2.63245 R11 2.06021 -0.00112 -0.00040 -0.00453 -0.00493 2.05527 R12 2.05622 -0.00013 -0.00166 -0.00030 -0.00196 2.05426 R13 2.69761 0.00294 -0.01522 -0.00143 -0.01612 2.68149 R14 3.11451 0.01202 0.01887 0.00290 0.02220 3.13672 R15 2.95576 -0.06902 -0.03884 -0.08432 -0.12316 2.83260 R16 2.09875 0.00096 0.00497 0.00035 0.00532 2.10407 R17 2.10916 -0.00042 0.00673 -0.00333 0.00339 2.11256 R18 2.10709 -0.00017 0.00014 0.00155 0.00169 2.10878 R19 2.10840 0.00184 -0.00291 0.00791 0.00500 2.11340 R20 3.28836 0.02628 0.02096 0.01565 0.03659 3.32495 A1 2.08538 0.00244 -0.00163 0.00737 0.00580 2.09118 A2 2.09298 -0.00113 -0.00278 -0.00188 -0.00470 2.08828 A3 2.10478 -0.00131 0.00441 -0.00542 -0.00105 2.10373 A4 2.11566 -0.00090 -0.00294 -0.00489 -0.00806 2.10760 A5 2.06895 0.00153 -0.00499 0.01298 0.00810 2.07705 A6 2.09855 -0.00063 0.00793 -0.00806 -0.00002 2.09853 A7 2.07469 -0.00039 0.00569 0.00238 0.00817 2.08285 A8 2.00593 0.00296 0.00157 0.01217 0.01483 2.02076 A9 2.20039 -0.00257 -0.00750 -0.01297 -0.02189 2.17851 A10 2.09911 -0.00335 -0.00074 -0.00999 -0.01043 2.08868 A11 2.14210 0.00101 0.00324 -0.00142 0.00004 2.14213 A12 2.04126 0.00233 -0.00256 0.01229 0.01097 2.05223 A13 2.10612 -0.00040 -0.00046 -0.00256 -0.00335 2.10278 A14 2.09727 -0.00005 0.00602 -0.00271 0.00346 2.10073 A15 2.07957 0.00045 -0.00559 0.00544 0.00001 2.07958 A16 2.08447 0.00260 -0.00006 0.00808 0.00805 2.09252 A17 2.10440 -0.00126 0.00357 -0.00498 -0.00142 2.10298 A18 2.09430 -0.00133 -0.00351 -0.00310 -0.00663 2.08767 A19 2.13314 0.00735 0.03907 0.01495 0.05203 2.18517 A20 2.05244 0.00114 -0.01273 -0.00014 -0.01344 2.03900 A21 1.96674 -0.00241 0.00490 -0.01545 -0.01050 1.95624 A22 1.90399 0.00159 0.01105 0.01395 0.02489 1.92889 A23 1.82090 0.00078 -0.00340 0.01578 0.01173 1.83263 A24 1.79779 -0.00082 -0.00286 -0.01009 -0.01178 1.78601 A25 1.91153 -0.00024 0.00312 -0.00417 -0.00128 1.91025 A26 1.83142 0.00447 0.00231 0.04805 0.05021 1.88163 A27 1.91289 -0.00068 -0.01554 -0.00180 -0.01611 1.89679 A28 2.00879 0.00356 0.02848 0.00821 0.03599 2.04477 A29 1.83694 0.00020 -0.00272 -0.00465 -0.00811 1.82883 A30 1.98635 -0.00693 -0.00811 -0.06534 -0.07405 1.91229 A31 1.87956 -0.00077 -0.00681 0.01500 0.00800 1.88756 A32 1.78757 0.00926 0.06784 0.03704 0.10958 1.89715 A33 1.88172 -0.01016 -0.07170 -0.01372 -0.08121 1.80051 A34 1.92713 -0.01336 0.05186 -0.04184 0.01712 1.94425 D1 0.01525 -0.00001 0.00102 -0.00864 -0.00752 0.00773 D2 -3.12010 -0.00009 0.00051 -0.01262 -0.01218 -3.13227 D3 -3.13648 0.00001 0.00096 -0.00065 0.00041 -3.13607 D4 0.01136 -0.00007 0.00044 -0.00464 -0.00425 0.00711 D5 -0.01711 -0.00009 -0.00168 0.00126 -0.00030 -0.01740 D6 3.13000 -0.00022 -0.00111 0.00159 0.00046 3.13046 D7 3.13469 -0.00011 -0.00157 -0.00681 -0.00828 3.12642 D8 -0.00138 -0.00024 -0.00100 -0.00647 -0.00752 -0.00890 D9 0.01551 0.00006 0.00204 0.00519 0.00702 0.02254 D10 -3.05954 0.00020 0.00629 -0.01837 -0.01230 -3.07183 D11 -3.13243 0.00015 0.00250 0.00931 0.01176 -3.12067 D12 0.07570 0.00029 0.00675 -0.01425 -0.00756 0.06815 D13 -0.04408 -0.00005 -0.00426 0.00551 0.00136 -0.04271 D14 3.13931 0.00020 -0.00202 -0.02068 -0.02168 3.11764 D15 3.02285 0.00004 -0.00865 0.03309 0.02423 3.04708 D16 -0.07695 0.00028 -0.00641 0.00690 0.00119 -0.07575 D17 3.11630 0.00119 0.00538 0.00803 0.01456 3.13086 D18 -1.04784 0.00111 -0.00557 0.01642 0.01108 -1.03676 D19 1.07916 0.00031 0.00870 0.01067 0.01999 1.09915 D20 0.04681 0.00122 0.00949 -0.01828 -0.00740 0.03941 D21 2.16586 0.00114 -0.00146 -0.00989 -0.01088 2.15498 D22 -1.99033 0.00034 0.01281 -0.01565 -0.00197 -1.99230 D23 0.04272 -0.00001 0.00357 -0.01290 -0.00927 0.03345 D24 -3.12185 0.00016 0.00172 -0.00412 -0.00220 -3.12406 D25 -3.13831 -0.00025 0.00157 0.01153 0.01237 -3.12594 D26 -0.01971 -0.00009 -0.00028 0.02030 0.01944 -0.00027 D27 1.96513 -0.00440 -0.01929 -0.04189 -0.06138 1.90375 D28 -2.35322 -0.00225 -0.02827 -0.02416 -0.05312 -2.40635 D29 -0.23209 -0.00128 -0.02816 -0.00010 -0.02949 -0.26159 D30 -1.13596 -0.00403 -0.01715 -0.06677 -0.08349 -1.21945 D31 0.82887 -0.00189 -0.02613 -0.04904 -0.07523 0.75363 D32 2.95000 -0.00092 -0.02602 -0.02498 -0.05160 2.89839 D33 -0.01140 -0.00007 -0.00050 0.00889 0.00829 -0.00311 D34 3.12471 0.00005 -0.00105 0.00855 0.00756 3.13226 D35 -3.13024 -0.00023 0.00122 0.00031 0.00126 -3.12897 D36 0.00587 -0.00010 0.00067 -0.00003 0.00053 0.00640 D37 0.32565 0.00089 0.02988 0.02648 0.05666 0.38231 D38 -1.86718 0.00265 0.03546 0.03397 0.07012 -1.79706 D39 2.41947 0.00294 0.03444 0.03660 0.07182 2.49129 D40 1.46172 -0.01328 0.03565 -0.05251 -0.02227 1.43945 D41 -0.57134 0.00154 -0.04020 -0.01719 -0.05464 -0.62598 D42 0.50137 -0.00176 0.03492 0.00107 0.03191 0.53328 D43 -1.43841 -0.00079 -0.04505 -0.01478 -0.06055 -1.49897 D44 -1.61354 -0.00506 0.01622 -0.01778 -0.00292 -1.61646 D45 2.72986 -0.00409 -0.06375 -0.03363 -0.09538 2.63448 D46 2.64047 -0.00082 0.02930 0.01568 0.04230 2.68277 D47 0.70068 0.00015 -0.05067 -0.00017 -0.05016 0.65052 Item Value Threshold Converged? Maximum Force 0.069020 0.000450 NO RMS Force 0.008262 0.000300 NO Maximum Displacement 0.229131 0.001800 NO RMS Displacement 0.038096 0.001200 NO Predicted change in Energy=-8.367528D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.479939 0.388682 -0.849358 2 6 0 -1.087252 0.402222 -0.854075 3 6 0 -0.377822 1.621182 -0.867956 4 6 0 -1.085590 2.825177 -0.849584 5 6 0 -2.497374 2.806498 -0.869864 6 6 0 -3.188134 1.596794 -0.867855 7 1 0 -3.008361 -0.560985 -0.833408 8 1 0 -0.549687 -0.545414 -0.848390 9 1 0 -3.059517 3.737558 -0.872327 10 1 0 -4.275179 1.598905 -0.874817 11 8 0 1.844269 2.720194 -0.994862 12 8 0 1.512279 4.235873 1.052051 13 6 0 1.109217 1.506790 -0.965587 14 6 0 -0.413668 4.154187 -0.832390 15 1 0 -0.571709 4.629466 -1.829590 16 1 0 -0.951821 4.818290 -0.111216 17 1 0 1.541149 0.928550 -0.117771 18 1 0 1.402669 1.026531 -1.931494 19 16 0 1.299116 4.182982 -0.430716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392760 0.000000 3 C 2.436862 1.410442 0.000000 4 C 2.807262 2.422960 1.396739 0.000000 5 C 2.417966 2.787334 2.428472 1.412053 0.000000 6 C 1.400506 2.416794 2.810417 2.435148 1.393031 7 H 1.086900 2.149152 3.418008 3.894021 3.406226 8 H 2.144389 1.089506 2.173490 3.412928 3.876759 9 H 3.398736 3.874871 3.416219 2.174705 1.087605 10 H 2.165219 3.405195 3.897427 3.417288 2.149161 11 O 4.914864 3.739871 2.482261 2.935337 4.344299 12 O 5.861231 5.008768 3.754400 3.514997 4.670566 13 C 3.761079 2.461094 1.494624 2.562963 3.834827 14 C 4.295206 3.812011 2.533509 1.489310 2.481835 15 H 4.752520 4.368867 3.164191 2.116587 2.820013 16 H 4.743567 4.480161 3.335211 2.129691 2.647941 17 H 4.122599 2.779866 2.173698 3.321521 4.516857 18 H 4.080749 2.783936 2.157515 3.255317 4.416523 19 S 5.371521 4.490895 3.092915 2.775952 4.062130 6 7 8 9 10 6 C 0.000000 7 H 2.165528 0.000000 8 H 3.398651 2.458768 0.000000 9 H 2.144629 4.299023 4.964239 0.000000 10 H 1.087070 2.504329 4.298615 2.460016 0.000000 11 O 5.157832 5.860053 4.051750 5.009706 6.222486 12 O 5.722295 6.855726 5.542931 4.985265 6.645381 13 C 4.299404 4.609513 2.641447 4.728992 5.385948 14 C 3.773484 5.381940 4.701597 2.678749 4.630609 15 H 4.119188 5.819831 5.267126 2.810880 4.879711 16 H 3.993950 5.804095 5.429039 2.487902 4.689588 17 H 4.834799 4.840339 2.660445 5.442978 5.903572 18 H 4.746788 4.814892 2.730535 5.327533 5.803631 19 S 5.197583 6.420416 5.094140 4.403534 6.160150 11 12 13 14 15 11 O 0.000000 12 O 2.568531 0.000000 13 C 1.418981 3.417779 0.000000 14 C 2.679741 2.695749 3.057062 0.000000 15 H 3.190460 3.577957 3.650084 1.115919 0.000000 16 H 3.605684 2.786430 3.992976 1.118362 1.770014 17 H 2.017712 3.508234 1.113427 3.838844 4.592523 18 H 1.985141 4.383313 1.117917 3.780125 4.109707 19 S 1.659880 1.498945 2.735718 1.759488 2.378273 16 17 18 19 16 H 0.000000 17 H 4.620068 0.000000 18 H 4.820215 1.821639 0.000000 19 S 2.360597 3.278391 3.496604 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 3.107921 0.472866 0.301185 2 6 0 1.982973 1.289675 0.216942 3 6 0 0.711499 0.740854 -0.050447 4 6 0 0.581377 -0.641205 -0.204921 5 6 0 1.728338 -1.462530 -0.143283 6 6 0 2.981244 -0.908703 0.109774 7 1 0 4.078248 0.914301 0.513203 8 1 0 2.098048 2.363679 0.359405 9 1 0 1.642086 -2.538269 -0.278301 10 1 0 3.853566 -1.555199 0.162838 11 8 0 -1.688009 1.198318 -0.491702 12 8 0 -2.601351 -0.430435 1.271908 13 6 0 -0.401468 1.725815 -0.208740 14 6 0 -0.728180 -1.303416 -0.459045 15 1 0 -0.727626 -1.667281 -1.513974 16 1 0 -0.787058 -2.231097 0.162787 17 1 0 -0.540176 2.350716 0.702291 18 1 0 -0.215996 2.388341 -1.089875 19 16 0 -2.179277 -0.353024 -0.164301 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1871927 0.7115439 0.5876791 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 341.1687067157 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\endo pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999906 -0.011862 0.001734 0.006585 Ang= -1.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.708629317068E-01 A.U. after 18 cycles NFock= 17 Conv=0.24D-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 0.001528996 -0.000339379 0.000067109 2 6 -0.002216496 0.000660560 0.000403795 3 6 -0.003198197 -0.006321079 -0.002032383 4 6 -0.002169323 0.001716649 0.000157384 5 6 0.000639106 -0.002781155 0.002076057 6 6 0.000840078 0.001811992 0.000153410 7 1 -0.001334448 -0.000343655 -0.000065627 8 1 0.001134587 0.000413494 -0.000021005 9 1 0.000866463 0.000965511 -0.000160852 10 1 -0.001042542 -0.000973425 -0.000144590 11 8 0.001010600 0.001019913 -0.007645476 12 8 -0.012513309 -0.002657352 -0.029590895 13 6 0.005172942 -0.002419083 0.002760381 14 6 -0.025245550 0.000433563 -0.000792288 15 1 0.003146742 0.000909306 0.000684441 16 1 -0.000182028 0.000921902 -0.000549168 17 1 -0.001795729 -0.000988073 -0.000162068 18 1 -0.000139404 -0.000093137 0.001833101 19 16 0.035497511 0.008063450 0.033028673 ------------------------------------------------------------------- Cartesian Forces: Max 0.035497511 RMS 0.008693315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031144801 RMS 0.004293745 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 6 7 DE= -1.05D-02 DEPred=-8.37D-03 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 3.38D-01 DXNew= 3.4529D+00 1.0134D+00 Trust test= 1.26D+00 RLast= 3.38D-01 DXMaxT set to 2.05D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01780 0.01819 0.01827 0.02011 0.02016 Eigenvalues --- 0.02119 0.02150 0.02197 0.02284 0.02441 Eigenvalues --- 0.04703 0.05664 0.06797 0.07789 0.08310 Eigenvalues --- 0.08483 0.12210 0.12648 0.13060 0.14371 Eigenvalues --- 0.15999 0.16000 0.16011 0.16061 0.21999 Eigenvalues --- 0.22091 0.22671 0.24220 0.24703 0.27203 Eigenvalues --- 0.31173 0.33653 0.33676 0.33686 0.33762 Eigenvalues --- 0.37041 0.37229 0.37240 0.37432 0.39550 Eigenvalues --- 0.39986 0.40713 0.42593 0.44879 0.48403 Eigenvalues --- 0.49777 0.52076 0.58215 0.59604 0.89183 Eigenvalues --- 1.25872 RFO step: Lambda=-2.83452889D-03 EMin= 1.78001903D-02 Quartic linear search produced a step of 0.49486. Iteration 1 RMS(Cart)= 0.02230207 RMS(Int)= 0.00062417 Iteration 2 RMS(Cart)= 0.00063003 RMS(Int)= 0.00030638 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00030638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63194 -0.00019 -0.01008 0.00765 -0.00243 2.62950 R2 2.64657 0.00029 0.00336 0.00000 0.00334 2.64992 R3 2.05394 0.00095 -0.00128 0.00429 0.00301 2.05695 R4 2.66535 -0.00018 -0.00107 0.00206 0.00099 2.66634 R5 2.05887 0.00020 -0.00324 0.00285 -0.00039 2.05848 R6 2.63945 0.00402 0.00926 0.00375 0.01295 2.65240 R7 2.82443 0.00525 -0.00110 0.01643 0.01534 2.83977 R8 2.66839 -0.00131 0.00509 -0.00476 0.00033 2.66873 R9 2.81439 0.00286 -0.01003 0.01641 0.00629 2.82068 R10 2.63245 -0.00033 -0.01096 0.00762 -0.00334 2.62911 R11 2.05527 0.00038 -0.00244 0.00286 0.00042 2.05569 R12 2.05426 0.00104 -0.00097 0.00457 0.00360 2.05787 R13 2.68149 0.00570 -0.00798 0.01511 0.00721 2.68869 R14 3.13672 0.00455 0.01099 0.00460 0.01568 3.15240 R15 2.83260 -0.03114 -0.06095 -0.01513 -0.07607 2.75652 R16 2.10407 -0.00031 0.00263 -0.00156 0.00107 2.10515 R17 2.11256 -0.00158 0.00168 -0.00500 -0.00332 2.10924 R18 2.10878 -0.00067 0.00084 -0.00067 0.00017 2.10895 R19 2.11340 0.00028 0.00247 0.00150 0.00397 2.11737 R20 3.32495 0.02119 0.01811 0.02417 0.04226 3.36721 A1 2.09118 -0.00020 0.00287 -0.00429 -0.00144 2.08974 A2 2.08828 0.00113 -0.00233 0.01109 0.00876 2.09704 A3 2.10373 -0.00093 -0.00052 -0.00680 -0.00732 2.09641 A4 2.10760 0.00053 -0.00399 0.00492 0.00092 2.10852 A5 2.07705 0.00096 0.00401 0.00556 0.00956 2.08661 A6 2.09853 -0.00149 -0.00001 -0.01048 -0.01049 2.08805 A7 2.08285 -0.00049 0.00404 -0.00181 0.00218 2.08503 A8 2.02076 0.00066 0.00734 0.00220 0.00951 2.03027 A9 2.17851 -0.00015 -0.01083 0.00048 -0.01078 2.16773 A10 2.08868 -0.00099 -0.00516 -0.00262 -0.00780 2.08087 A11 2.14213 0.00129 0.00002 0.00652 0.00607 2.14821 A12 2.05223 -0.00030 0.00543 -0.00360 0.00182 2.05404 A13 2.10278 0.00104 -0.00166 0.00682 0.00515 2.10792 A14 2.10073 -0.00179 0.00171 -0.01403 -0.01233 2.08839 A15 2.07958 0.00075 0.00000 0.00729 0.00728 2.08685 A16 2.09252 0.00012 0.00398 -0.00265 0.00131 2.09383 A17 2.10298 -0.00106 -0.00070 -0.00772 -0.00841 2.09457 A18 2.08767 0.00094 -0.00328 0.01038 0.00711 2.09477 A19 2.18517 -0.00044 0.02575 -0.02027 0.00471 2.18988 A20 2.03900 0.00253 -0.00665 0.00672 -0.00002 2.03898 A21 1.95624 -0.00254 -0.00520 -0.01002 -0.01516 1.94108 A22 1.92889 -0.00013 0.01232 -0.00820 0.00407 1.93296 A23 1.83263 0.00067 0.00581 0.01516 0.02068 1.85330 A24 1.78601 -0.00037 -0.00583 0.00208 -0.00334 1.78267 A25 1.91025 -0.00001 -0.00064 -0.00445 -0.00511 1.90514 A26 1.88163 0.00271 0.02485 0.01193 0.03687 1.91850 A27 1.89679 0.00086 -0.00797 0.00719 -0.00065 1.89614 A28 2.04477 -0.00142 0.01781 -0.01515 0.00280 2.04757 A29 1.82883 -0.00023 -0.00401 -0.00094 -0.00536 1.82347 A30 1.91229 -0.00242 -0.03665 -0.00510 -0.04197 1.87032 A31 1.88756 0.00063 0.00396 0.00349 0.00718 1.89474 A32 1.89715 0.00333 0.05423 -0.01122 0.04259 1.93974 A33 1.80051 -0.00114 -0.04019 0.01649 -0.02322 1.77729 A34 1.94425 -0.01164 0.00847 -0.04384 -0.03415 1.91010 D1 0.00773 -0.00015 -0.00372 -0.00479 -0.00853 -0.00081 D2 -3.13227 -0.00027 -0.00603 -0.00385 -0.01004 3.14087 D3 -3.13607 -0.00006 0.00020 -0.00495 -0.00468 -3.14075 D4 0.00711 -0.00018 -0.00210 -0.00401 -0.00619 0.00093 D5 -0.01740 0.00010 -0.00015 0.00274 0.00268 -0.01473 D6 3.13046 -0.00001 0.00023 0.00119 0.00144 3.13191 D7 3.12642 0.00000 -0.00410 0.00288 -0.00120 3.12522 D8 -0.00890 -0.00010 -0.00372 0.00132 -0.00243 -0.01133 D9 0.02254 -0.00006 0.00348 -0.00138 0.00203 0.02457 D10 -3.07183 -0.00066 -0.00608 -0.02056 -0.02705 -3.09888 D11 -3.12067 0.00006 0.00582 -0.00232 0.00355 -3.11711 D12 0.06815 -0.00053 -0.00374 -0.02150 -0.02553 0.04262 D13 -0.04271 0.00032 0.00068 0.00959 0.01028 -0.03243 D14 3.11764 0.00016 -0.01073 -0.01006 -0.02034 3.09730 D15 3.04708 0.00099 0.01199 0.03066 0.04242 3.08950 D16 -0.07575 0.00083 0.00059 0.01101 0.01180 -0.06395 D17 3.13086 0.00061 0.00721 -0.00903 -0.00132 3.12954 D18 -1.03676 0.00137 0.00548 0.00854 0.01415 -1.02261 D19 1.09915 -0.00051 0.00989 -0.01008 0.00000 1.09915 D20 0.03941 -0.00002 -0.00366 -0.02933 -0.03237 0.00704 D21 2.15498 0.00075 -0.00538 -0.01176 -0.01689 2.13809 D22 -1.99230 -0.00113 -0.00097 -0.03038 -0.03105 -2.02335 D23 0.03345 -0.00035 -0.00459 -0.01159 -0.01616 0.01729 D24 -3.12406 -0.00004 -0.00109 -0.00508 -0.00608 -3.13014 D25 -3.12594 -0.00017 0.00612 0.00716 0.01286 -3.11308 D26 -0.00027 0.00013 0.00962 0.01367 0.02295 0.02268 D27 1.90375 -0.00159 -0.03037 -0.00030 -0.03068 1.87307 D28 -2.40635 -0.00007 -0.02629 0.00816 -0.01830 -2.42465 D29 -0.26159 0.00044 -0.01460 0.00769 -0.00710 -0.26869 D30 -1.21945 -0.00174 -0.04132 -0.01957 -0.06076 -1.28021 D31 0.75363 -0.00022 -0.03723 -0.01111 -0.04838 0.70525 D32 2.89839 0.00029 -0.02554 -0.01158 -0.03718 2.86121 D33 -0.00311 0.00012 0.00410 0.00544 0.00957 0.00646 D34 3.13226 0.00021 0.00374 0.00692 0.01075 -3.14018 D35 -3.12897 -0.00016 0.00063 -0.00079 -0.00033 -3.12930 D36 0.00640 -0.00006 0.00026 0.00068 0.00085 0.00724 D37 0.38231 -0.00027 0.02804 0.02854 0.05670 0.43901 D38 -1.79706 0.00080 0.03470 0.02493 0.05993 -1.73713 D39 2.49129 0.00071 0.03554 0.02351 0.05937 2.55066 D40 1.43945 -0.01053 -0.01102 -0.06357 -0.07597 1.36348 D41 -0.62598 0.00191 -0.02704 -0.01668 -0.04317 -0.66914 D42 0.53328 -0.00114 0.01579 0.00023 0.01519 0.54847 D43 -1.49897 0.00092 -0.02997 0.02418 -0.00662 -1.50559 D44 -1.61646 -0.00169 -0.00144 -0.00014 -0.00133 -1.61779 D45 2.63448 0.00037 -0.04720 0.02381 -0.02314 2.61134 D46 2.68277 -0.00050 0.02093 0.00173 0.02237 2.70514 D47 0.65052 0.00155 -0.02482 0.02568 0.00056 0.65108 Item Value Threshold Converged? Maximum Force 0.031145 0.000450 NO RMS Force 0.004294 0.000300 NO Maximum Displacement 0.103058 0.001800 NO RMS Displacement 0.022109 0.001200 NO Predicted change in Energy=-2.900952D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.484457 0.382905 -0.848320 2 6 0 -1.093160 0.393776 -0.867669 3 6 0 -0.380255 1.611132 -0.892893 4 6 0 -1.085164 2.824628 -0.868468 5 6 0 -2.497177 2.801739 -0.859001 6 6 0 -3.189553 1.595009 -0.852917 7 1 0 -3.023597 -0.562471 -0.828139 8 1 0 -0.548369 -0.549494 -0.863355 9 1 0 -3.050636 3.738213 -0.850916 10 1 0 -4.278507 1.591678 -0.846969 11 8 0 1.845531 2.726565 -1.011063 12 8 0 1.457876 4.244955 1.040737 13 6 0 1.116781 1.505270 -0.969744 14 6 0 -0.412876 4.156921 -0.836886 15 1 0 -0.517173 4.659077 -1.828064 16 1 0 -0.968408 4.821644 -0.126274 17 1 0 1.524940 0.929093 -0.108111 18 1 0 1.430070 1.012700 -1.921081 19 16 0 1.316782 4.190141 -0.410077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391474 0.000000 3 C 2.436841 1.410966 0.000000 4 C 2.814328 2.430865 1.403591 0.000000 5 C 2.418891 2.787404 2.429002 1.412230 0.000000 6 C 1.402276 2.416203 2.809628 2.437346 1.391265 7 H 1.088491 2.154659 3.422864 3.902766 3.405286 8 H 2.148960 1.089300 2.167358 3.416559 3.876678 9 H 3.402742 3.875209 3.414259 2.167492 1.087826 10 H 2.163273 3.403209 3.898571 3.423166 2.153492 11 O 4.926259 3.754780 2.492444 2.935800 4.346020 12 O 5.833177 4.998137 3.748956 3.482735 4.618909 13 C 3.774038 2.475818 1.502740 2.568954 3.841066 14 C 4.305204 3.824264 2.546614 1.492640 2.486226 15 H 4.807885 4.409865 3.191122 2.146775 2.882570 16 H 4.745752 4.491240 3.352762 2.133672 2.637052 17 H 4.113574 2.778118 2.170444 3.314188 4.499785 18 H 4.107429 2.803468 2.166233 3.273756 4.444316 19 S 5.397825 4.519911 3.124793 2.800730 4.083562 6 7 8 9 10 6 C 0.000000 7 H 2.163995 0.000000 8 H 3.402183 2.475512 0.000000 9 H 2.147702 4.300829 4.964466 0.000000 10 H 1.088976 2.493093 4.301025 2.472912 0.000000 11 O 5.163090 5.878743 4.060190 5.002152 6.230468 12 O 5.675097 6.832835 5.535100 4.915467 6.596165 13 C 4.308852 4.630154 2.646904 4.729430 5.397376 14 C 3.778040 5.393385 4.708440 2.670822 4.639361 15 H 4.181033 5.877633 5.297249 2.867271 4.951678 16 H 3.984051 5.805610 5.437724 2.456543 4.680687 17 H 4.819192 4.840701 2.656167 5.420222 5.887692 18 H 4.777130 4.848796 2.733762 5.352607 5.837532 19 S 5.218991 6.449882 5.113550 4.412812 6.184669 11 12 13 14 15 11 O 0.000000 12 O 2.581795 0.000000 13 C 1.422795 3.415296 0.000000 14 C 2.678929 2.651967 3.064108 0.000000 15 H 3.159820 3.507467 3.654178 1.116007 0.000000 16 H 3.618074 2.753422 4.007217 1.120465 1.768087 17 H 2.036911 3.509884 1.113995 3.834726 4.587074 18 H 1.984458 4.384132 1.116162 3.802376 4.134788 19 S 1.668177 1.458689 2.749865 1.781849 2.365159 16 17 18 19 16 H 0.000000 17 H 4.622668 0.000000 18 H 4.845832 1.817375 0.000000 19 S 2.387767 3.281607 3.520241 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 3.116447 0.459584 0.302678 2 6 0 1.999581 1.285022 0.216294 3 6 0 0.725038 0.749260 -0.065350 4 6 0 0.580051 -0.636972 -0.230898 5 6 0 1.721934 -1.464087 -0.151037 6 6 0 2.976684 -0.922188 0.108899 7 1 0 4.094551 0.884237 0.521298 8 1 0 2.111375 2.357897 0.368002 9 1 0 1.619206 -2.538239 -0.288917 10 1 0 3.849184 -1.571256 0.166531 11 8 0 -1.687278 1.209826 -0.490661 12 8 0 -2.561326 -0.470721 1.263610 13 6 0 -0.400130 1.737314 -0.191746 14 6 0 -0.737158 -1.294913 -0.475945 15 1 0 -0.799986 -1.636851 -1.536417 16 1 0 -0.783472 -2.238853 0.125946 17 1 0 -0.518397 2.335064 0.740827 18 1 0 -0.224672 2.428747 -1.050206 19 16 0 -2.203353 -0.338231 -0.144251 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1789606 0.7103532 0.5859815 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 340.9978904543 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\endo pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.005158 -0.001793 0.001350 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) = -0.741831494051E-01 A.U. after 15 cycles NFock= 14 Conv=0.83D-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 -0.000343889 0.000567854 0.000143221 2 6 0.000906047 0.002328350 -0.000250781 3 6 -0.001180597 0.000583679 -0.001009274 4 6 0.002561544 -0.000819491 0.001222776 5 6 0.002067814 -0.000276069 0.000313500 6 6 0.000093201 -0.000735252 -0.000035814 7 1 -0.000158193 0.000126767 -0.000075795 8 1 0.000312533 -0.000129755 -0.000146532 9 1 -0.000081584 0.000536611 0.000005208 10 1 -0.000029668 -0.000213590 0.000050333 11 8 -0.000726372 0.000217427 -0.004791530 12 8 -0.004186695 -0.001730718 0.002199116 13 6 0.000369897 -0.000780273 0.002770923 14 6 -0.019099429 0.001306138 -0.002688046 15 1 0.000104388 -0.002044331 0.000951657 16 1 0.001771012 -0.000835403 -0.001277260 17 1 -0.000934777 0.000946999 -0.000604099 18 1 -0.000433669 0.000142710 0.001337753 19 16 0.018988437 0.000808347 0.001884644 ------------------------------------------------------------------- Cartesian Forces: Max 0.019099429 RMS 0.003825751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013991552 RMS 0.001839941 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 DE= -3.32D-03 DEPred=-2.90D-03 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 2.30D-01 DXNew= 3.4529D+00 6.8858D-01 Trust test= 1.14D+00 RLast= 2.30D-01 DXMaxT set to 2.05D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01736 0.01821 0.01828 0.02014 0.02020 Eigenvalues --- 0.02122 0.02153 0.02194 0.02288 0.02387 Eigenvalues --- 0.04472 0.05546 0.06790 0.07875 0.08245 Eigenvalues --- 0.10009 0.12230 0.12604 0.13071 0.14052 Eigenvalues --- 0.15991 0.16000 0.16008 0.16025 0.21858 Eigenvalues --- 0.22000 0.22661 0.24142 0.24723 0.27225 Eigenvalues --- 0.29943 0.33652 0.33685 0.33688 0.33753 Eigenvalues --- 0.37109 0.37219 0.37276 0.37378 0.39688 Eigenvalues --- 0.39881 0.40409 0.42502 0.44831 0.45662 Eigenvalues --- 0.48478 0.51270 0.56426 0.59707 0.98676 Eigenvalues --- 1.24193 RFO step: Lambda=-9.05322775D-04 EMin= 1.73575599D-02 Quartic linear search produced a step of 0.22724. Iteration 1 RMS(Cart)= 0.01363148 RMS(Int)= 0.00020592 Iteration 2 RMS(Cart)= 0.00018263 RMS(Int)= 0.00006619 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62950 0.00001 -0.00055 -0.00116 -0.00172 2.62779 R2 2.64992 -0.00127 0.00076 -0.00248 -0.00172 2.64819 R3 2.05695 -0.00003 0.00068 -0.00076 -0.00008 2.05687 R4 2.66634 -0.00210 0.00022 -0.00565 -0.00543 2.66091 R5 2.05848 0.00027 -0.00009 0.00035 0.00027 2.05875 R6 2.65240 -0.00240 0.00294 -0.00113 0.00184 2.65425 R7 2.83977 -0.00093 0.00349 0.00067 0.00413 2.84390 R8 2.66873 -0.00156 0.00008 -0.00273 -0.00265 2.66608 R9 2.82068 -0.00324 0.00143 -0.00028 0.00121 2.82189 R10 2.62911 0.00002 -0.00076 -0.00111 -0.00187 2.62724 R11 2.05569 0.00050 0.00010 0.00119 0.00128 2.05697 R12 2.05787 0.00003 0.00082 -0.00054 0.00027 2.05814 R13 2.68869 -0.00015 0.00164 0.00212 0.00371 2.69240 R14 3.15240 0.00007 0.00356 0.00475 0.00827 3.16067 R15 2.75652 0.00172 -0.01729 0.00763 -0.00966 2.74686 R16 2.10515 -0.00130 0.00024 -0.00261 -0.00236 2.10279 R17 2.10924 -0.00132 -0.00075 -0.00261 -0.00336 2.10588 R18 2.10895 -0.00177 0.00004 -0.00351 -0.00347 2.10548 R19 2.11737 -0.00218 0.00090 -0.00377 -0.00286 2.11451 R20 3.36721 0.01399 0.00960 0.02087 0.03050 3.39771 A1 2.08974 -0.00035 -0.00033 0.00010 -0.00023 2.08950 A2 2.09704 0.00038 0.00199 0.00040 0.00239 2.09943 A3 2.09641 -0.00003 -0.00166 -0.00050 -0.00216 2.09425 A4 2.10852 0.00050 0.00021 0.00082 0.00103 2.10955 A5 2.08661 -0.00003 0.00217 0.00023 0.00240 2.08901 A6 2.08805 -0.00046 -0.00238 -0.00105 -0.00343 2.08462 A7 2.08503 -0.00010 0.00049 -0.00015 0.00034 2.08537 A8 2.03027 -0.00154 0.00216 -0.00330 -0.00114 2.02914 A9 2.16773 0.00164 -0.00245 0.00357 0.00094 2.16867 A10 2.08087 0.00039 -0.00177 0.00005 -0.00175 2.07912 A11 2.14821 0.00095 0.00138 0.00394 0.00525 2.15346 A12 2.05404 -0.00135 0.00041 -0.00402 -0.00364 2.05041 A13 2.10792 0.00021 0.00117 0.00027 0.00144 2.10936 A14 2.08839 -0.00031 -0.00280 -0.00028 -0.00309 2.08531 A15 2.08685 0.00011 0.00165 0.00001 0.00166 2.08851 A16 2.09383 -0.00064 0.00030 -0.00097 -0.00067 2.09316 A17 2.09457 0.00010 -0.00191 -0.00002 -0.00193 2.09264 A18 2.09477 0.00054 0.00161 0.00099 0.00261 2.09738 A19 2.18988 -0.00198 0.00107 -0.01129 -0.01059 2.17929 A20 2.03898 0.00185 0.00000 -0.00003 -0.00026 2.03872 A21 1.94108 -0.00088 -0.00344 -0.00137 -0.00478 1.93631 A22 1.93296 -0.00048 0.00092 -0.00146 -0.00048 1.93248 A23 1.85330 -0.00053 0.00470 0.00129 0.00607 1.85937 A24 1.78267 -0.00021 -0.00076 0.00068 -0.00001 1.78266 A25 1.90514 0.00027 -0.00116 0.00125 0.00006 1.90520 A26 1.91850 0.00021 0.00838 0.00088 0.00920 1.92770 A27 1.89614 0.00110 -0.00015 0.00492 0.00475 1.90089 A28 2.04757 -0.00251 0.00064 -0.01096 -0.01031 2.03726 A29 1.82347 0.00014 -0.00122 0.00402 0.00272 1.82619 A30 1.87032 0.00109 -0.00954 0.00639 -0.00310 1.86722 A31 1.89474 0.00024 0.00163 -0.00367 -0.00206 1.89268 A32 1.93974 0.00142 0.00968 -0.00564 0.00384 1.94358 A33 1.77729 -0.00011 -0.00528 0.00229 -0.00319 1.77409 A34 1.91010 -0.00592 -0.00776 -0.01464 -0.02233 1.88777 D1 -0.00081 -0.00003 -0.00194 -0.00036 -0.00229 -0.00310 D2 3.14087 -0.00011 -0.00228 -0.00023 -0.00253 3.13834 D3 -3.14075 0.00001 -0.00106 -0.00041 -0.00146 3.14097 D4 0.00093 -0.00007 -0.00141 -0.00029 -0.00170 -0.00077 D5 -0.01473 0.00011 0.00061 0.00200 0.00261 -0.01212 D6 3.13191 0.00006 0.00033 0.00226 0.00259 3.13450 D7 3.12522 0.00006 -0.00027 0.00205 0.00179 3.12701 D8 -0.01133 0.00002 -0.00055 0.00232 0.00177 -0.00956 D9 0.02457 -0.00014 0.00046 -0.00298 -0.00251 0.02205 D10 -3.09888 -0.00045 -0.00615 -0.01003 -0.01621 -3.11510 D11 -3.11711 -0.00006 0.00081 -0.00310 -0.00228 -3.11939 D12 0.04262 -0.00037 -0.00580 -0.01015 -0.01598 0.02664 D13 -0.03243 0.00024 0.00234 0.00461 0.00693 -0.02550 D14 3.09730 0.00028 -0.00462 0.00173 -0.00290 3.09440 D15 3.08950 0.00054 0.00964 0.01217 0.02177 3.11127 D16 -0.06395 0.00057 0.00268 0.00929 0.01194 -0.05202 D17 3.12954 0.00023 -0.00030 -0.01419 -0.01448 3.11506 D18 -1.02261 0.00021 0.00322 -0.01360 -0.01043 -1.03303 D19 1.09915 -0.00038 0.00000 -0.01396 -0.01393 1.08522 D20 0.00704 -0.00007 -0.00736 -0.02156 -0.02890 -0.02185 D21 2.13809 -0.00009 -0.00384 -0.02098 -0.02485 2.11324 D22 -2.02335 -0.00068 -0.00706 -0.02133 -0.02835 -2.05170 D23 0.01729 -0.00017 -0.00367 -0.00303 -0.00668 0.01061 D24 -3.13014 -0.00006 -0.00138 -0.00299 -0.00435 -3.13449 D25 -3.11308 -0.00022 0.00292 -0.00035 0.00251 -3.11057 D26 0.02268 -0.00011 0.00521 -0.00031 0.00484 0.02752 D27 1.87307 -0.00026 -0.00697 -0.00205 -0.00908 1.86399 D28 -2.42465 0.00062 -0.00416 0.00587 0.00173 -2.42292 D29 -0.26869 0.00000 -0.00161 -0.00313 -0.00474 -0.27343 D30 -1.28021 -0.00021 -0.01381 -0.00487 -0.01875 -1.29896 D31 0.70525 0.00067 -0.01099 0.00305 -0.00794 0.69731 D32 2.86121 0.00004 -0.00845 -0.00594 -0.01441 2.84680 D33 0.00646 0.00001 0.00217 -0.00031 0.00187 0.00833 D34 -3.14018 0.00005 0.00244 -0.00058 0.00188 -3.13830 D35 -3.12930 -0.00010 -0.00007 -0.00034 -0.00044 -3.12975 D36 0.00724 -0.00006 0.00019 -0.00061 -0.00044 0.00681 D37 0.43901 0.00023 0.01288 0.02985 0.04270 0.48171 D38 -1.73713 0.00052 0.01362 0.03063 0.04426 -1.69288 D39 2.55066 0.00050 0.01349 0.02849 0.04195 2.59262 D40 1.36348 -0.00568 -0.01726 -0.04247 -0.05988 1.30360 D41 -0.66914 0.00060 -0.00981 -0.02440 -0.03408 -0.70322 D42 0.54847 0.00016 0.00345 0.01023 0.01366 0.56213 D43 -1.50559 0.00109 -0.00151 0.02168 0.02007 -1.48552 D44 -1.61779 0.00078 -0.00030 0.01165 0.01136 -1.60642 D45 2.61134 0.00172 -0.00526 0.02310 0.01777 2.62911 D46 2.70514 -0.00003 0.00508 0.00560 0.01071 2.71585 D47 0.65108 0.00091 0.00013 0.01706 0.01712 0.66820 Item Value Threshold Converged? Maximum Force 0.013992 0.000450 NO RMS Force 0.001840 0.000300 NO Maximum Displacement 0.063095 0.001800 NO RMS Displacement 0.013645 0.001200 NO Predicted change in Energy=-5.948432D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.481265 0.385063 -0.848369 2 6 0 -1.091025 0.397605 -0.875736 3 6 0 -0.379924 1.612625 -0.903912 4 6 0 -1.085079 2.827063 -0.877387 5 6 0 -2.495493 2.801789 -0.854345 6 6 0 -3.187019 1.595731 -0.844981 7 1 0 -3.021424 -0.559664 -0.827297 8 1 0 -0.542761 -0.543823 -0.875284 9 1 0 -3.047891 3.739608 -0.840463 10 1 0 -4.276022 1.589275 -0.830272 11 8 0 1.849593 2.727143 -1.030498 12 8 0 1.426911 4.211567 1.042918 13 6 0 1.119797 1.505098 -0.967775 14 6 0 -0.419240 4.163287 -0.845016 15 1 0 -0.513529 4.669222 -1.833203 16 1 0 -0.972213 4.826914 -0.133773 17 1 0 1.515975 0.944246 -0.092166 18 1 0 1.438884 0.993242 -1.904812 19 16 0 1.324372 4.187493 -0.406837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390566 0.000000 3 C 2.434261 1.408095 0.000000 4 C 2.813101 2.429465 1.404566 0.000000 5 C 2.416775 2.784436 2.427385 1.410828 0.000000 6 C 1.401363 2.414466 2.807765 2.436264 1.390277 7 H 1.088451 2.155262 3.420853 3.901520 3.402455 8 H 2.149733 1.089441 2.162777 3.414233 3.873851 9 H 3.402073 3.872925 3.412643 2.164886 1.088504 10 H 2.161389 3.400933 3.896864 3.422931 2.154311 11 O 4.926951 3.754721 2.495781 2.940362 4.349296 12 O 5.787309 4.956565 3.716087 3.451741 4.579556 13 C 3.773114 2.474418 1.504927 2.572400 3.842473 14 C 4.304293 3.825258 2.551645 1.493280 2.482859 15 H 4.816212 4.415536 3.197533 2.152628 2.893726 16 H 4.745306 4.492594 3.357913 2.136611 2.634528 17 H 4.106392 2.776553 2.167970 3.305609 4.485895 18 H 4.105304 2.795393 2.166448 3.284645 4.455743 19 S 5.397805 4.518546 3.127564 2.806713 4.088007 6 7 8 9 10 6 C 0.000000 7 H 2.161820 0.000000 8 H 3.401576 2.479178 0.000000 9 H 2.148391 4.299374 4.962325 0.000000 10 H 1.089121 2.488365 4.299927 2.476357 0.000000 11 O 5.165460 5.879728 4.055449 5.004653 6.233618 12 O 5.629841 6.786018 5.492981 4.877881 6.550474 13 C 4.309520 4.629546 2.640215 4.730631 5.398227 14 C 3.775307 5.392397 4.708828 2.662579 4.636866 15 H 4.191715 5.885800 5.300407 2.876231 4.964705 16 H 3.981423 5.804780 5.438666 2.447465 4.677881 17 H 4.807215 4.836336 2.658198 5.403968 5.874358 18 H 4.783850 4.844265 2.710980 5.367170 5.845515 19 S 5.221288 6.449669 5.107933 4.416482 6.188250 11 12 13 14 15 11 O 0.000000 12 O 2.584807 0.000000 13 C 1.424756 3.385584 0.000000 14 C 2.691564 2.641004 3.074032 0.000000 15 H 3.162334 3.499547 3.664479 1.114169 0.000000 16 H 3.629841 2.742089 4.013294 1.118949 1.767292 17 H 2.042178 3.460020 1.112746 3.830674 4.585362 18 H 1.984822 4.364272 1.114384 3.824262 4.162917 19 S 1.672553 1.453576 2.748044 1.797990 2.375808 16 17 18 19 16 H 0.000000 17 H 4.611716 0.000000 18 H 4.862819 1.814946 0.000000 19 S 2.399526 3.264105 3.529913 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 3.110082 0.464672 0.300562 2 6 0 1.992190 1.286729 0.209931 3 6 0 0.721747 0.749879 -0.073791 4 6 0 0.579149 -0.637377 -0.241105 5 6 0 1.721224 -1.460825 -0.151473 6 6 0 2.973511 -0.917113 0.111257 7 1 0 4.087802 0.889798 0.519783 8 1 0 2.098372 2.360521 0.360191 9 1 0 1.618367 -2.535974 -0.286811 10 1 0 3.848203 -1.562893 0.175022 11 8 0 -1.693491 1.209898 -0.502657 12 8 0 -2.516434 -0.474175 1.277200 13 6 0 -0.409006 1.736944 -0.182894 14 6 0 -0.734072 -1.304808 -0.485790 15 1 0 -0.808249 -1.641337 -1.545328 16 1 0 -0.778806 -2.248214 0.114236 17 1 0 -0.528669 2.310793 0.762929 18 1 0 -0.231949 2.448189 -1.022319 19 16 0 -2.209664 -0.338455 -0.137139 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1690894 0.7132244 0.5882720 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 341.1266518376 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\endo pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000161 -0.001275 -0.000954 Ang= -0.18 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) = -0.751017022303E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-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 -0.001446517 -0.000210161 0.000120135 2 6 0.001410681 0.000350440 -0.000464992 3 6 0.001063907 0.003520549 -0.000479080 4 6 0.003900320 0.000055742 0.001763628 5 6 0.001325267 0.001264982 -0.000265887 6 6 -0.001001939 -0.001278154 -0.000070086 7 1 0.000027292 -0.000080083 -0.000047704 8 1 -0.000009649 -0.000481044 -0.000117874 9 1 -0.000256772 0.000240168 0.000038608 10 1 -0.000010757 0.000040800 0.000079489 11 8 -0.002242296 0.000709993 -0.003862350 12 8 -0.002154572 -0.001265251 0.007002667 13 6 -0.000707444 0.000644087 0.002394078 14 6 -0.012584598 0.000399661 -0.002712224 15 1 -0.000213535 -0.002377169 0.000771309 16 1 0.001976050 -0.001026133 -0.001139795 17 1 -0.000424492 0.001029748 -0.000205372 18 1 -0.000054963 0.000065336 0.000690239 19 16 0.011404018 -0.001603512 -0.003494788 ------------------------------------------------------------------- Cartesian Forces: Max 0.012584598 RMS 0.002811117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008145581 RMS 0.001458886 Search for a local minimum. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 DE= -9.19D-04 DEPred=-5.95D-04 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 3.4529D+00 4.1149D-01 Trust test= 1.54D+00 RLast= 1.37D-01 DXMaxT set to 2.05D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01189 0.01820 0.01878 0.02013 0.02029 Eigenvalues --- 0.02122 0.02138 0.02155 0.02230 0.02293 Eigenvalues --- 0.03703 0.05388 0.06724 0.07913 0.08195 Eigenvalues --- 0.09366 0.12178 0.12632 0.13068 0.14281 Eigenvalues --- 0.16000 0.16001 0.16015 0.16229 0.21747 Eigenvalues --- 0.22000 0.22652 0.24137 0.24711 0.27527 Eigenvalues --- 0.31073 0.33656 0.33684 0.33687 0.33785 Eigenvalues --- 0.36885 0.37184 0.37264 0.37372 0.38936 Eigenvalues --- 0.39722 0.40094 0.41922 0.43247 0.46596 Eigenvalues --- 0.48459 0.51697 0.55053 0.62293 1.02618 Eigenvalues --- 1.23917 RFO step: Lambda=-7.91567142D-04 EMin= 1.18874731D-02 Quartic linear search produced a step of 1.46956. Iteration 1 RMS(Cart)= 0.02891365 RMS(Int)= 0.00100684 Iteration 2 RMS(Cart)= 0.00092154 RMS(Int)= 0.00035649 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00035649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62779 0.00134 -0.00252 0.00461 0.00211 2.62990 R2 2.64819 -0.00024 -0.00253 0.00259 0.00013 2.64832 R3 2.05687 0.00006 -0.00011 0.00064 0.00052 2.05740 R4 2.66091 0.00052 -0.00797 0.00725 -0.00078 2.66013 R5 2.05875 0.00041 0.00039 0.00162 0.00201 2.06075 R6 2.65425 -0.00290 0.00271 -0.00119 0.00163 2.65587 R7 2.84390 -0.00215 0.00607 -0.00250 0.00337 2.84727 R8 2.66608 0.00002 -0.00389 0.00376 -0.00015 2.66593 R9 2.82189 -0.00428 0.00178 -0.00552 -0.00333 2.81856 R10 2.62724 0.00142 -0.00274 0.00465 0.00196 2.62920 R11 2.05697 0.00034 0.00188 0.00066 0.00255 2.05952 R12 2.05814 0.00001 0.00040 0.00024 0.00064 2.05878 R13 2.69240 -0.00197 0.00545 -0.00318 0.00188 2.69427 R14 3.16067 -0.00199 0.01215 -0.00095 0.01091 3.17158 R15 2.74686 0.00681 -0.01420 0.01119 -0.00301 2.74385 R16 2.10279 -0.00083 -0.00347 -0.00088 -0.00435 2.09843 R17 2.10588 -0.00063 -0.00494 -0.00044 -0.00538 2.10050 R18 2.10548 -0.00175 -0.00510 -0.00478 -0.00988 2.09560 R19 2.11451 -0.00231 -0.00421 -0.00555 -0.00976 2.10475 R20 3.39771 0.00815 0.04482 0.01255 0.05763 3.45534 A1 2.08950 -0.00048 -0.00034 -0.00093 -0.00126 2.08824 A2 2.09943 0.00018 0.00352 -0.00082 0.00269 2.10212 A3 2.09425 0.00031 -0.00318 0.00176 -0.00142 2.09282 A4 2.10955 0.00028 0.00151 0.00054 0.00193 2.11148 A5 2.08901 -0.00040 0.00353 -0.00367 -0.00008 2.08893 A6 2.08462 0.00011 -0.00504 0.00313 -0.00185 2.08277 A7 2.08537 0.00002 0.00050 -0.00049 0.00013 2.08550 A8 2.02914 -0.00122 -0.00167 -0.00152 -0.00272 2.02641 A9 2.16867 0.00120 0.00139 0.00200 0.00252 2.17119 A10 2.07912 0.00057 -0.00257 0.00041 -0.00225 2.07687 A11 2.15346 0.00032 0.00772 0.00077 0.00831 2.16177 A12 2.05041 -0.00089 -0.00534 -0.00094 -0.00609 2.04432 A13 2.10936 0.00018 0.00212 0.00097 0.00303 2.11239 A14 2.08531 0.00001 -0.00454 0.00116 -0.00335 2.08196 A15 2.08851 -0.00019 0.00243 -0.00214 0.00032 2.08883 A16 2.09316 -0.00057 -0.00099 -0.00046 -0.00140 2.09176 A17 2.09264 0.00033 -0.00284 0.00136 -0.00150 2.09113 A18 2.09738 0.00024 0.00383 -0.00090 0.00291 2.10029 A19 2.17929 -0.00153 -0.01556 -0.01330 -0.03059 2.14870 A20 2.03872 0.00133 -0.00038 -0.00045 -0.00250 2.03622 A21 1.93631 -0.00025 -0.00702 0.00141 -0.00540 1.93091 A22 1.93248 -0.00034 -0.00071 0.00113 0.00098 1.93345 A23 1.85937 -0.00069 0.00891 -0.00070 0.00895 1.86832 A24 1.78266 -0.00033 -0.00001 -0.00344 -0.00314 1.77952 A25 1.90520 0.00025 0.00009 0.00186 0.00183 1.90704 A26 1.92770 -0.00034 0.01352 -0.00194 0.01156 1.93926 A27 1.90089 0.00076 0.00698 0.00540 0.01207 1.91295 A28 2.03726 -0.00159 -0.01515 -0.00830 -0.02372 2.01354 A29 1.82619 0.00038 0.00399 0.00832 0.01210 1.83829 A30 1.86722 0.00121 -0.00456 0.00552 0.00112 1.86834 A31 1.89268 -0.00022 -0.00303 -0.00732 -0.01027 1.88241 A32 1.94358 0.00103 0.00564 -0.00073 0.00467 1.94825 A33 1.77409 -0.00026 -0.00469 -0.00130 -0.00752 1.76657 A34 1.88777 -0.00328 -0.03281 -0.00673 -0.03953 1.84825 D1 -0.00310 0.00003 -0.00337 0.00185 -0.00153 -0.00463 D2 3.13834 0.00000 -0.00372 0.00311 -0.00059 3.13775 D3 3.14097 0.00003 -0.00215 0.00019 -0.00198 3.13899 D4 -0.00077 0.00000 -0.00250 0.00145 -0.00104 -0.00181 D5 -0.01212 0.00007 0.00384 0.00124 0.00505 -0.00707 D6 3.13450 0.00004 0.00381 0.00059 0.00440 3.13890 D7 3.12701 0.00007 0.00263 0.00289 0.00550 3.13251 D8 -0.00956 0.00004 0.00260 0.00224 0.00485 -0.00471 D9 0.02205 -0.00012 -0.00370 -0.00278 -0.00642 0.01563 D10 -3.11510 -0.00017 -0.02383 -0.00057 -0.02438 -3.13947 D11 -3.11939 -0.00009 -0.00335 -0.00404 -0.00736 -3.12675 D12 0.02664 -0.00014 -0.02348 -0.00183 -0.02531 0.00133 D13 -0.02550 0.00013 0.01018 0.00066 0.01076 -0.01474 D14 3.09440 0.00032 -0.00427 0.01364 0.00914 3.10354 D15 3.11127 0.00018 0.03199 -0.00174 0.03028 3.14155 D16 -0.05202 0.00036 0.01754 0.01124 0.02867 -0.02335 D17 3.11506 -0.00007 -0.02127 -0.02897 -0.05047 3.06460 D18 -1.03303 -0.00018 -0.01533 -0.02909 -0.04476 -1.07780 D19 1.08522 -0.00027 -0.02047 -0.02501 -0.04542 1.03980 D20 -0.02185 -0.00011 -0.04246 -0.02664 -0.06940 -0.09125 D21 2.11324 -0.00023 -0.03652 -0.02676 -0.06369 2.04954 D22 -2.05170 -0.00032 -0.04166 -0.02268 -0.06435 -2.11605 D23 0.01061 -0.00005 -0.00982 0.00242 -0.00736 0.00324 D24 -3.13449 -0.00001 -0.00640 0.00167 -0.00473 -3.13922 D25 -3.11057 -0.00023 0.00369 -0.00982 -0.00603 -3.11660 D26 0.02752 -0.00019 0.00711 -0.01057 -0.00340 0.02412 D27 1.86399 -0.00011 -0.01334 -0.00813 -0.02155 1.84244 D28 -2.42292 0.00059 0.00254 0.00383 0.00665 -2.41626 D29 -0.27343 -0.00025 -0.00697 -0.00766 -0.01454 -0.28797 D30 -1.29896 0.00009 -0.02755 0.00467 -0.02310 -1.32206 D31 0.69731 0.00079 -0.01167 0.01663 0.00511 0.70242 D32 2.84680 -0.00006 -0.02118 0.00514 -0.01608 2.83072 D33 0.00833 -0.00005 0.00275 -0.00335 -0.00058 0.00776 D34 -3.13830 -0.00001 0.00276 -0.00270 0.00006 -3.13824 D35 -3.12975 -0.00009 -0.00065 -0.00261 -0.00322 -3.13296 D36 0.00681 -0.00005 -0.00064 -0.00195 -0.00258 0.00423 D37 0.48171 0.00062 0.06276 0.04060 0.10283 0.58455 D38 -1.69288 0.00057 0.06504 0.03963 0.10445 -1.58843 D39 2.59262 0.00069 0.06165 0.03929 0.10043 2.69305 D40 1.30360 -0.00363 -0.08800 -0.04422 -0.13231 1.17129 D41 -0.70322 -0.00014 -0.05008 -0.03550 -0.08501 -0.78824 D42 0.56213 0.00068 0.02008 0.01846 0.03872 0.60085 D43 -1.48552 0.00095 0.02950 0.02260 0.05199 -1.43352 D44 -1.60642 0.00127 0.01670 0.02244 0.03928 -1.56714 D45 2.62911 0.00155 0.02612 0.02658 0.05255 2.68167 D46 2.71585 0.00035 0.01574 0.01358 0.02961 2.74546 D47 0.66820 0.00063 0.02516 0.01772 0.04289 0.71108 Item Value Threshold Converged? Maximum Force 0.008146 0.000450 NO RMS Force 0.001459 0.000300 NO Maximum Displacement 0.152870 0.001800 NO RMS Displacement 0.029127 0.001200 NO Predicted change in Energy=-8.754525D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.477102 0.387218 -0.851340 2 6 0 -1.086061 0.404494 -0.889891 3 6 0 -0.376981 1.620264 -0.915970 4 6 0 -1.084080 2.834430 -0.883761 5 6 0 -2.493938 2.803898 -0.844012 6 6 0 -3.185151 1.596484 -0.832558 7 1 0 -3.016764 -0.558186 -0.833828 8 1 0 -0.534351 -0.536087 -0.900884 9 1 0 -3.047105 3.742654 -0.821183 10 1 0 -4.274211 1.586115 -0.804922 11 8 0 1.852172 2.730960 -1.084459 12 8 0 1.377316 4.130672 1.045473 13 6 0 1.125113 1.510878 -0.959783 14 6 0 -0.431858 4.175572 -0.860021 15 1 0 -0.515049 4.677672 -1.845276 16 1 0 -0.968737 4.839607 -0.144941 17 1 0 1.506557 0.995837 -0.052966 18 1 0 1.453702 0.953562 -1.863630 19 16 0 1.339174 4.177436 -0.405256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391683 0.000000 3 C 2.436203 1.407683 0.000000 4 C 2.816099 2.429945 1.405427 0.000000 5 C 2.416750 2.782331 2.426453 1.410749 0.000000 6 C 1.401432 2.414603 2.809508 2.439187 1.391314 7 H 1.088728 2.158126 3.423571 3.904818 3.402508 8 H 2.151564 1.090503 2.162138 3.415096 3.872817 9 H 3.403640 3.872173 3.412196 2.163851 1.089852 10 H 2.160812 3.401140 3.898961 3.426579 2.157289 11 O 4.928498 3.752801 2.496229 2.944921 4.353367 12 O 5.698060 4.868085 3.636889 3.385358 4.507448 13 C 3.774960 2.473511 1.506709 2.576452 3.844845 14 C 4.305198 3.827520 2.556510 1.491516 2.476675 15 H 4.821365 4.415752 3.198502 2.155423 2.903370 16 H 4.753729 4.498772 3.362861 2.140069 2.638001 17 H 4.108207 2.787794 2.163886 3.283602 4.460807 18 H 4.098377 2.774894 2.166553 3.307287 4.477413 19 S 5.397102 4.511289 3.121722 2.811546 4.095346 6 7 8 9 10 6 C 0.000000 7 H 2.161240 0.000000 8 H 3.402832 2.483416 0.000000 9 H 2.150635 4.300965 4.962651 0.000000 10 H 1.089460 2.485967 4.301104 2.481273 0.000000 11 O 5.169633 5.881142 4.050035 5.009566 6.238700 12 O 5.546639 6.695154 5.405683 4.817723 6.468267 13 C 4.312990 4.631633 2.635783 4.733649 5.402068 14 C 3.772674 5.393597 4.712951 2.651121 4.633789 15 H 4.201043 5.890315 5.298634 2.886924 4.977084 16 H 3.987876 5.814220 5.445937 2.445450 4.684757 17 H 4.793815 4.846149 2.689064 5.373174 5.859279 18 H 4.795353 4.830211 2.664261 5.396572 5.859178 19 S 5.226224 6.448564 5.096375 4.427355 6.195544 11 12 13 14 15 11 O 0.000000 12 O 2.592545 0.000000 13 C 1.425749 3.308773 0.000000 14 C 2.711839 2.627933 3.087832 0.000000 15 H 3.157889 3.498097 3.674617 1.108942 0.000000 16 H 3.645081 2.724635 4.016045 1.113787 1.767257 17 H 2.047945 3.324222 1.110444 3.810447 4.566746 18 H 1.981168 4.308450 1.111535 3.865736 4.212518 19 S 1.678326 1.451983 2.732006 1.828488 2.400424 16 17 18 19 16 H 0.000000 17 H 4.572757 0.000000 18 H 4.891160 1.811929 0.000000 19 S 2.415096 3.205416 3.540245 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 3.099254 0.482523 0.291686 2 6 0 1.973391 1.294997 0.196293 3 6 0 0.706725 0.748068 -0.082989 4 6 0 0.574398 -0.641180 -0.249431 5 6 0 1.722879 -1.454353 -0.149663 6 6 0 2.972400 -0.901671 0.113009 7 1 0 4.075167 0.915103 0.505685 8 1 0 2.070758 2.371757 0.338781 9 1 0 1.626068 -2.532027 -0.280135 10 1 0 3.852394 -1.539956 0.184608 11 8 0 -1.704872 1.200540 -0.541931 12 8 0 -2.426575 -0.466689 1.307605 13 6 0 -0.435124 1.727728 -0.164343 14 6 0 -0.725505 -1.327943 -0.500883 15 1 0 -0.808208 -1.651703 -1.558282 16 1 0 -0.775081 -2.265246 0.098723 17 1 0 -0.574366 2.247895 0.806802 18 1 0 -0.252379 2.481043 -0.960980 19 16 0 -2.218330 -0.341668 -0.123917 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1537983 0.7187958 0.5933909 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 341.4020077452 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\endo pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.001515 -0.002487 -0.002667 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) = -0.762506518060E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-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 -0.000785470 0.000256504 -0.000018588 2 6 0.000816136 -0.000317426 -0.000665468 3 6 0.001357051 0.004214573 0.000194675 4 6 0.002772831 -0.000381383 0.001706131 5 6 0.000096138 0.001019588 -0.000744533 6 6 -0.000251881 -0.000935979 -0.000079967 7 1 0.000426545 0.000025806 0.000015372 8 1 -0.000463295 -0.000110866 0.000005092 9 1 -0.000167522 -0.000434952 0.000084871 10 1 0.000303084 0.000341574 0.000074736 11 8 -0.003837031 0.002786281 -0.001893899 12 8 0.000569595 -0.001136400 0.009258185 13 6 -0.001922461 0.001406307 0.001415772 14 6 0.000143522 -0.001119937 -0.001509631 15 1 -0.000435997 -0.001969930 -0.000167629 16 1 0.001280851 -0.000510067 -0.000473291 17 1 0.000194641 0.000622517 0.000605823 18 1 0.000466431 -0.000587408 -0.000364650 19 16 -0.000563166 -0.003168802 -0.007443001 ------------------------------------------------------------------- Cartesian Forces: Max 0.009258185 RMS 0.002025193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009301749 RMS 0.001301486 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 DE= -1.15D-03 DEPred=-8.75D-04 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 3.16D-01 DXNew= 3.4529D+00 9.4833D-01 Trust test= 1.31D+00 RLast= 3.16D-01 DXMaxT set to 2.05D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00805 0.01820 0.01897 0.02011 0.02030 Eigenvalues --- 0.02112 0.02124 0.02155 0.02221 0.02295 Eigenvalues --- 0.03515 0.05437 0.06793 0.07930 0.08161 Eigenvalues --- 0.09205 0.12074 0.12609 0.13031 0.14635 Eigenvalues --- 0.16000 0.16002 0.16017 0.16312 0.21349 Eigenvalues --- 0.22000 0.22660 0.24272 0.24731 0.27515 Eigenvalues --- 0.32968 0.33658 0.33682 0.33686 0.33812 Eigenvalues --- 0.36905 0.37187 0.37255 0.37383 0.39672 Eigenvalues --- 0.39863 0.40444 0.42076 0.43390 0.48149 Eigenvalues --- 0.48464 0.51735 0.55281 0.65802 1.02547 Eigenvalues --- 1.24498 RFO step: Lambda=-4.51520098D-04 EMin= 8.04520925D-03 Quartic linear search produced a step of 0.43964. Iteration 1 RMS(Cart)= 0.01965216 RMS(Int)= 0.00056131 Iteration 2 RMS(Cart)= 0.00049249 RMS(Int)= 0.00028978 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00028978 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62990 0.00012 0.00093 -0.00193 -0.00098 2.62892 R2 2.64832 -0.00051 0.00006 -0.00209 -0.00196 2.64636 R3 2.05740 -0.00023 0.00023 -0.00091 -0.00068 2.05672 R4 2.66013 0.00038 -0.00034 -0.00178 -0.00218 2.65796 R5 2.06075 -0.00014 0.00088 -0.00105 -0.00017 2.06058 R6 2.65587 -0.00364 0.00072 -0.00451 -0.00371 2.65216 R7 2.84727 -0.00305 0.00148 -0.00319 -0.00186 2.84540 R8 2.66593 0.00024 -0.00007 -0.00089 -0.00098 2.66495 R9 2.81856 -0.00354 -0.00147 -0.00280 -0.00394 2.81462 R10 2.62920 0.00022 0.00086 -0.00176 -0.00084 2.62836 R11 2.05952 -0.00029 0.00112 -0.00110 0.00002 2.05954 R12 2.05878 -0.00030 0.00028 -0.00100 -0.00072 2.05806 R13 2.69427 -0.00227 0.00082 -0.00004 0.00047 2.69474 R14 3.17158 -0.00422 0.00480 -0.00270 0.00187 3.17345 R15 2.74385 0.00930 -0.00132 0.00904 0.00771 2.75156 R16 2.09843 0.00027 -0.00191 0.00127 -0.00064 2.09779 R17 2.10050 0.00073 -0.00237 0.00199 -0.00037 2.10012 R18 2.09560 -0.00071 -0.00434 -0.00123 -0.00557 2.09002 R19 2.10475 -0.00123 -0.00429 -0.00185 -0.00614 2.09862 R20 3.45534 -0.00168 0.02534 0.00283 0.02836 3.48370 A1 2.08824 -0.00026 -0.00056 0.00016 -0.00038 2.08786 A2 2.10212 -0.00024 0.00118 -0.00175 -0.00057 2.10155 A3 2.09282 0.00050 -0.00063 0.00159 0.00096 2.09378 A4 2.11148 -0.00004 0.00085 -0.00024 0.00050 2.11198 A5 2.08893 -0.00045 -0.00004 -0.00140 -0.00138 2.08756 A6 2.08277 0.00049 -0.00081 0.00163 0.00088 2.08365 A7 2.08550 0.00024 0.00006 0.00024 0.00044 2.08594 A8 2.02641 -0.00061 -0.00120 -0.00119 -0.00193 2.02448 A9 2.17119 0.00037 0.00111 0.00099 0.00143 2.17261 A10 2.07687 0.00051 -0.00099 0.00059 -0.00046 2.07641 A11 2.16177 -0.00048 0.00365 -0.00081 0.00268 2.16445 A12 2.04432 -0.00002 -0.00268 0.00042 -0.00207 2.04225 A13 2.11239 -0.00015 0.00133 -0.00062 0.00066 2.11306 A14 2.08196 0.00045 -0.00147 0.00182 0.00037 2.08233 A15 2.08883 -0.00030 0.00014 -0.00120 -0.00103 2.08780 A16 2.09176 -0.00030 -0.00062 -0.00013 -0.00070 2.09106 A17 2.09113 0.00050 -0.00066 0.00168 0.00100 2.09213 A18 2.10029 -0.00020 0.00128 -0.00155 -0.00029 2.09999 A19 2.14870 -0.00019 -0.01345 -0.00734 -0.02223 2.12647 A20 2.03622 -0.00012 -0.00110 -0.00394 -0.00641 2.02981 A21 1.93091 0.00059 -0.00237 0.00118 -0.00101 1.92990 A22 1.93345 -0.00019 0.00043 0.00097 0.00185 1.93530 A23 1.86832 -0.00040 0.00393 0.00069 0.00518 1.87349 A24 1.77952 0.00001 -0.00138 0.00111 0.00003 1.77955 A25 1.90704 0.00006 0.00081 0.00010 0.00082 1.90786 A26 1.93926 -0.00091 0.00508 -0.00456 0.00056 1.93982 A27 1.91295 0.00000 0.00531 0.00289 0.00802 1.92097 A28 2.01354 0.00029 -0.01043 -0.00231 -0.01302 2.00053 A29 1.83829 0.00058 0.00532 0.00576 0.01098 1.84927 A30 1.86834 0.00080 0.00049 0.00348 0.00403 1.87237 A31 1.88241 -0.00073 -0.00451 -0.00454 -0.00894 1.87347 A32 1.94825 0.00023 0.00205 0.00091 0.00295 1.95119 A33 1.76657 -0.00090 -0.00331 -0.00609 -0.01069 1.75588 A34 1.84825 0.00119 -0.01738 0.00365 -0.01371 1.83454 D1 -0.00463 0.00008 -0.00067 0.00168 0.00098 -0.00365 D2 3.13775 0.00009 -0.00026 0.00092 0.00065 3.13840 D3 3.13899 0.00005 -0.00087 0.00170 0.00082 3.13981 D4 -0.00181 0.00006 -0.00046 0.00094 0.00049 -0.00132 D5 -0.00707 0.00000 0.00222 0.00024 0.00245 -0.00462 D6 3.13890 0.00001 0.00194 0.00047 0.00242 3.14132 D7 3.13251 0.00003 0.00242 0.00021 0.00261 3.13511 D8 -0.00471 0.00003 0.00213 0.00045 0.00258 -0.00213 D9 0.01563 -0.00006 -0.00282 -0.00108 -0.00386 0.01177 D10 -3.13947 0.00020 -0.01072 0.00246 -0.00827 3.13545 D11 -3.12675 -0.00007 -0.00324 -0.00032 -0.00354 -3.13029 D12 0.00133 0.00020 -0.01113 0.00322 -0.00794 -0.00661 D13 -0.01474 -0.00003 0.00473 -0.00140 0.00330 -0.01144 D14 3.10354 0.00023 0.00402 0.00906 0.01298 3.11652 D15 3.14155 -0.00031 0.01331 -0.00523 0.00813 -3.13350 D16 -0.02335 -0.00005 0.01260 0.00523 0.01781 -0.00554 D17 3.06460 -0.00039 -0.02219 -0.02192 -0.04421 3.02039 D18 -1.07780 -0.00053 -0.01968 -0.02302 -0.04295 -1.12075 D19 1.03980 -0.00018 -0.01997 -0.02145 -0.04135 0.99845 D20 -0.09125 -0.00011 -0.03051 -0.01820 -0.04886 -0.14011 D21 2.04954 -0.00026 -0.02800 -0.01930 -0.04761 2.00194 D22 -2.11605 0.00009 -0.02829 -0.01773 -0.04600 -2.16205 D23 0.00324 0.00011 -0.00324 0.00332 0.00008 0.00333 D24 -3.13922 0.00003 -0.00208 0.00103 -0.00107 -3.14029 D25 -3.11660 -0.00013 -0.00265 -0.00642 -0.00899 -3.12559 D26 0.02412 -0.00021 -0.00149 -0.00871 -0.01014 0.01398 D27 1.84244 0.00009 -0.00947 -0.00529 -0.01477 1.82768 D28 -2.41626 0.00027 0.00293 0.00082 0.00394 -2.41232 D29 -0.28797 -0.00048 -0.00639 -0.00456 -0.01086 -0.29883 D30 -1.32206 0.00035 -0.01015 0.00499 -0.00524 -1.32730 D31 0.70242 0.00053 0.00225 0.01111 0.01346 0.71589 D32 2.83072 -0.00022 -0.00707 0.00572 -0.00134 2.82938 D33 0.00776 -0.00009 -0.00025 -0.00275 -0.00298 0.00477 D34 -3.13824 -0.00009 0.00003 -0.00298 -0.00295 -3.14119 D35 -3.13296 -0.00001 -0.00141 -0.00045 -0.00183 -3.13479 D36 0.00423 -0.00001 -0.00113 -0.00068 -0.00180 0.00243 D37 0.58455 0.00125 0.04521 0.03219 0.07695 0.66150 D38 -1.58843 0.00088 0.04592 0.03288 0.07867 -1.50976 D39 2.69305 0.00096 0.04415 0.03203 0.07579 2.76884 D40 1.17129 -0.00024 -0.05817 -0.02703 -0.08523 1.08606 D41 -0.78824 -0.00122 -0.03738 -0.02843 -0.06532 -0.85356 D42 0.60085 0.00109 0.01702 0.01393 0.03100 0.63185 D43 -1.43352 0.00078 0.02286 0.01415 0.03694 -1.39658 D44 -1.56714 0.00145 0.01727 0.01876 0.03612 -1.53102 D45 2.68167 0.00114 0.02311 0.01898 0.04206 2.72373 D46 2.74546 0.00074 0.01302 0.01260 0.02579 2.77125 D47 0.71108 0.00042 0.01885 0.01282 0.03173 0.74282 Item Value Threshold Converged? Maximum Force 0.009302 0.000450 NO RMS Force 0.001301 0.000300 NO Maximum Displacement 0.104700 0.001800 NO RMS Displacement 0.019808 0.001200 NO Predicted change in Energy=-3.373761D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.473295 0.389969 -0.855691 2 6 0 -1.082900 0.410616 -0.897076 3 6 0 -0.376576 1.626773 -0.917006 4 6 0 -1.084389 2.838125 -0.880456 5 6 0 -2.493603 2.804796 -0.838493 6 6 0 -3.183060 1.596875 -0.829012 7 1 0 -3.010053 -0.556738 -0.842243 8 1 0 -0.530438 -0.529314 -0.914818 9 1 0 -3.048848 3.742217 -0.811223 10 1 0 -4.271601 1.585365 -0.796843 11 8 0 1.842932 2.736928 -1.128332 12 8 0 1.362696 4.075266 1.047491 13 6 0 1.124730 1.517468 -0.953489 14 6 0 -0.438742 4.180266 -0.866131 15 1 0 -0.520189 4.672696 -1.853096 16 1 0 -0.961682 4.846962 -0.148253 17 1 0 1.503809 1.040279 -0.025630 18 1 0 1.457624 0.925926 -1.833449 19 16 0 1.346231 4.169007 -0.405459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391164 0.000000 3 C 2.435092 1.406530 0.000000 4 C 2.814807 2.427566 1.403463 0.000000 5 C 2.414973 2.779498 2.423985 1.410232 0.000000 6 C 1.400392 2.412988 2.808022 2.438804 1.390868 7 H 1.088367 2.157011 3.421769 3.903170 3.400976 8 H 2.150180 1.090412 2.161571 3.412871 3.869901 9 H 3.401588 3.869351 3.409886 2.163624 1.089861 10 H 2.160171 3.399690 3.897098 3.425598 2.156391 11 O 4.920606 3.745090 2.490646 2.939540 4.346740 12 O 5.649632 4.815801 3.588793 3.351973 4.476837 13 C 3.771817 2.470209 1.505722 2.574816 3.842236 14 C 4.301844 3.824416 2.554756 1.489432 2.472880 15 H 4.811568 4.404082 3.189755 2.151743 2.900488 16 H 4.759225 4.500732 3.361985 2.141635 2.644552 17 H 4.114519 2.801242 2.162030 3.265233 4.444499 18 H 4.085998 2.756193 2.166874 3.320622 4.486901 19 S 5.391903 4.501985 3.113310 2.811545 4.097917 6 7 8 9 10 6 C 0.000000 7 H 2.160591 0.000000 8 H 3.400653 2.480828 0.000000 9 H 2.149610 4.299241 4.959747 0.000000 10 H 1.089078 2.486397 4.299080 2.479384 0.000000 11 O 5.162355 5.872098 4.043119 5.004065 6.230851 12 O 5.507048 6.644357 5.351334 4.798693 6.430123 13 C 4.310319 4.627217 2.632564 4.731649 5.399031 14 C 3.769160 5.389936 4.710724 2.647178 4.629160 15 H 4.195272 5.879474 5.285960 2.888842 4.971959 16 H 3.995124 5.820430 5.447746 2.452804 4.691934 17 H 4.787688 4.857187 2.718904 5.352037 5.852115 18 H 4.795311 4.810500 2.629447 5.411536 5.859473 19 S 5.225872 6.442100 5.084835 4.434356 6.195840 11 12 13 14 15 11 O 0.000000 12 O 2.599227 0.000000 13 C 1.425997 3.256206 0.000000 14 C 2.712565 2.630238 3.089105 0.000000 15 H 3.139557 3.509356 3.670220 1.105993 0.000000 16 H 3.643989 2.725445 4.010867 1.110540 1.769682 17 H 2.051724 3.222212 1.110104 3.786748 4.542097 18 H 1.981257 4.269329 1.111337 3.888784 4.236793 19 S 1.679317 1.456064 2.716626 1.843495 2.415135 16 17 18 19 16 H 0.000000 17 H 4.537016 0.000000 18 H 4.905859 1.812020 0.000000 19 S 2.419141 3.155635 3.545298 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 3.090289 0.495334 0.284556 2 6 0 1.959195 1.299562 0.188738 3 6 0 0.695955 0.743911 -0.082931 4 6 0 0.571882 -0.644510 -0.246028 5 6 0 1.725366 -1.449708 -0.146591 6 6 0 2.971702 -0.889400 0.112666 7 1 0 4.063355 0.935811 0.493524 8 1 0 2.051371 2.377417 0.325598 9 1 0 1.635554 -2.528420 -0.273526 10 1 0 3.854611 -1.522722 0.186588 11 8 0 -1.704633 1.185161 -0.578710 12 8 0 -2.381688 -0.447922 1.326709 13 6 0 -0.451353 1.716459 -0.153880 14 6 0 -0.718949 -1.340911 -0.505236 15 1 0 -0.797535 -1.654822 -1.562830 16 1 0 -0.775963 -2.273492 0.095047 17 1 0 -0.614112 2.200369 0.831854 18 1 0 -0.261028 2.498451 -0.920258 19 16 0 -2.220638 -0.344683 -0.116734 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1521904 0.7222983 0.5974214 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 341.7318637832 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\endo pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002373 -0.001048 -0.001674 Ang= 0.35 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) = -0.767481539580E-01 A.U. after 15 cycles NFock= 14 Conv=0.35D-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 -0.000925159 -0.000589091 -0.000028582 2 6 0.000676196 -0.001577277 -0.000547389 3 6 0.002068691 0.003121364 0.000149975 4 6 0.001395115 0.000609811 0.001096881 5 6 -0.000692998 0.001499309 -0.000515162 6 6 -0.000895030 -0.000528436 -0.000015052 7 1 0.000251782 -0.000153702 0.000020998 8 1 -0.000334578 -0.000197349 0.000036232 9 1 -0.000132692 -0.000325442 0.000058280 10 1 0.000062015 0.000291440 0.000026178 11 8 -0.003545460 0.003015037 -0.000826771 12 8 0.001391769 -0.001223433 0.005855099 13 6 -0.001149258 0.001148641 0.000855551 14 6 0.006477017 -0.001271571 0.000093685 15 1 -0.000276279 -0.001229527 -0.000671916 16 1 0.000437662 0.000038052 -0.000189650 17 1 0.000349538 0.000451037 0.000696611 18 1 0.000645471 -0.000530440 -0.000372252 19 16 -0.005803802 -0.002548422 -0.005722715 ------------------------------------------------------------------- Cartesian Forces: Max 0.006477017 RMS 0.001921251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006009521 RMS 0.001150966 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 9 10 11 DE= -4.98D-04 DEPred=-3.37D-04 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 2.29D-01 DXNew= 3.4529D+00 6.8798D-01 Trust test= 1.47D+00 RLast= 2.29D-01 DXMaxT set to 2.05D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00503 0.01819 0.01881 0.02007 0.02027 Eigenvalues --- 0.02104 0.02124 0.02155 0.02218 0.02295 Eigenvalues --- 0.03430 0.05524 0.06902 0.07939 0.08178 Eigenvalues --- 0.09145 0.12015 0.12586 0.12979 0.14580 Eigenvalues --- 0.16000 0.16002 0.16017 0.16237 0.21036 Eigenvalues --- 0.22001 0.22657 0.24288 0.24725 0.27410 Eigenvalues --- 0.32200 0.33656 0.33686 0.33690 0.33814 Eigenvalues --- 0.37117 0.37242 0.37259 0.37385 0.39759 Eigenvalues --- 0.39991 0.40575 0.42575 0.44291 0.48454 Eigenvalues --- 0.51094 0.53540 0.57280 0.70450 0.92147 Eigenvalues --- 1.23727 RFO step: Lambda=-3.19569164D-04 EMin= 5.03120490D-03 Quartic linear search produced a step of 0.81117. Iteration 1 RMS(Cart)= 0.02204339 RMS(Int)= 0.00071935 Iteration 2 RMS(Cart)= 0.00065531 RMS(Int)= 0.00034627 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00034627 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62892 0.00105 -0.00080 0.00248 0.00170 2.63062 R2 2.64636 0.00085 -0.00159 0.00290 0.00139 2.64775 R3 2.05672 0.00001 -0.00055 0.00051 -0.00004 2.05668 R4 2.65796 0.00187 -0.00177 0.00437 0.00254 2.66050 R5 2.06058 0.00000 -0.00014 0.00029 0.00015 2.06073 R6 2.65216 -0.00141 -0.00301 0.00156 -0.00134 2.65082 R7 2.84540 -0.00187 -0.00151 -0.00086 -0.00252 2.84288 R8 2.66495 0.00126 -0.00079 0.00265 0.00184 2.66679 R9 2.81462 -0.00175 -0.00319 -0.00094 -0.00375 2.81087 R10 2.62836 0.00109 -0.00068 0.00238 0.00176 2.63012 R11 2.05954 -0.00021 0.00001 -0.00013 -0.00011 2.05943 R12 2.05806 -0.00006 -0.00059 0.00037 -0.00022 2.05784 R13 2.69474 -0.00170 0.00038 -0.00068 -0.00067 2.69407 R14 3.17345 -0.00406 0.00152 -0.00504 -0.00377 3.16968 R15 2.75156 0.00594 0.00626 0.00474 0.01100 2.76256 R16 2.09779 0.00051 -0.00052 0.00088 0.00036 2.09815 R17 2.10012 0.00077 -0.00030 0.00094 0.00064 2.10076 R18 2.09002 0.00007 -0.00452 0.00056 -0.00396 2.08606 R19 2.09862 -0.00031 -0.00498 -0.00029 -0.00526 2.09335 R20 3.48370 -0.00601 0.02300 -0.00627 0.01691 3.50061 A1 2.08786 -0.00013 -0.00031 0.00020 -0.00009 2.08777 A2 2.10155 -0.00024 -0.00047 -0.00097 -0.00144 2.10011 A3 2.09378 0.00037 0.00078 0.00077 0.00154 2.09531 A4 2.11198 -0.00025 0.00041 -0.00064 -0.00037 2.11161 A5 2.08756 -0.00028 -0.00112 -0.00078 -0.00182 2.08573 A6 2.08365 0.00052 0.00071 0.00141 0.00219 2.08584 A7 2.08594 0.00021 0.00036 -0.00021 0.00033 2.08628 A8 2.02448 0.00024 -0.00157 0.00144 0.00044 2.02492 A9 2.17261 -0.00045 0.00116 -0.00118 -0.00080 2.17182 A10 2.07641 0.00040 -0.00038 0.00095 0.00049 2.07690 A11 2.16445 -0.00086 0.00217 -0.00246 -0.00054 2.16391 A12 2.04225 0.00046 -0.00168 0.00158 0.00013 2.04238 A13 2.11306 -0.00020 0.00054 -0.00073 -0.00025 2.11281 A14 2.08233 0.00039 0.00030 0.00089 0.00122 2.08354 A15 2.08780 -0.00019 -0.00084 -0.00016 -0.00098 2.08683 A16 2.09106 -0.00003 -0.00057 0.00042 -0.00009 2.09097 A17 2.09213 0.00032 0.00081 0.00070 0.00148 2.09361 A18 2.09999 -0.00028 -0.00024 -0.00112 -0.00139 2.09860 A19 2.12647 0.00042 -0.01804 -0.00570 -0.02558 2.10089 A20 2.02981 -0.00066 -0.00520 -0.00376 -0.01056 2.01925 A21 1.92990 0.00081 -0.00082 0.00221 0.00159 1.93149 A22 1.93530 0.00006 0.00150 0.00299 0.00502 1.94032 A23 1.87349 -0.00020 0.00420 -0.00070 0.00408 1.87757 A24 1.77955 -0.00001 0.00002 -0.00091 -0.00044 1.77910 A25 1.90786 -0.00007 0.00067 -0.00003 0.00053 1.90839 A26 1.93982 -0.00079 0.00046 -0.00504 -0.00452 1.93530 A27 1.92097 -0.00042 0.00650 0.00074 0.00719 1.92816 A28 2.00053 0.00107 -0.01056 0.00032 -0.01059 1.98994 A29 1.84927 0.00047 0.00890 0.00289 0.01176 1.86102 A30 1.87237 0.00022 0.00327 0.00113 0.00439 1.87675 A31 1.87347 -0.00057 -0.00725 0.00033 -0.00675 1.86672 A32 1.95119 -0.00043 0.00239 0.00082 0.00335 1.95455 A33 1.75588 -0.00054 -0.00867 -0.00390 -0.01413 1.74175 A34 1.83454 0.00255 -0.01112 0.00412 -0.00694 1.82760 D1 -0.00365 0.00006 0.00080 0.00058 0.00135 -0.00230 D2 3.13840 0.00009 0.00053 0.00062 0.00113 3.13953 D3 3.13981 0.00003 0.00066 0.00021 0.00087 3.14068 D4 -0.00132 0.00005 0.00040 0.00026 0.00065 -0.00068 D5 -0.00462 -0.00002 0.00199 -0.00034 0.00164 -0.00297 D6 3.14132 -0.00002 0.00196 -0.00079 0.00118 -3.14068 D7 3.13511 0.00001 0.00212 0.00002 0.00212 3.13724 D8 -0.00213 0.00002 0.00209 -0.00043 0.00166 -0.00047 D9 0.01177 -0.00001 -0.00313 0.00037 -0.00275 0.00901 D10 3.13545 0.00025 -0.00670 0.00287 -0.00390 3.13155 D11 -3.13029 -0.00004 -0.00287 0.00032 -0.00253 -3.13282 D12 -0.00661 0.00022 -0.00644 0.00282 -0.00367 -0.01028 D13 -0.01144 -0.00007 0.00268 -0.00153 0.00116 -0.01029 D14 3.11652 0.00009 0.01053 0.00447 0.01497 3.13149 D15 -3.13350 -0.00036 0.00659 -0.00428 0.00239 -3.13111 D16 -0.00554 -0.00021 0.01445 0.00171 0.01620 0.01066 D17 3.02039 -0.00046 -0.03586 -0.01634 -0.05218 2.96821 D18 -1.12075 -0.00056 -0.03484 -0.01832 -0.05341 -1.17416 D19 0.99845 -0.00006 -0.03354 -0.01486 -0.04826 0.95019 D20 -0.14011 -0.00018 -0.03964 -0.01368 -0.05337 -0.19349 D21 2.00194 -0.00028 -0.03862 -0.01566 -0.05460 1.94733 D22 -2.16205 0.00023 -0.03732 -0.01221 -0.04945 -2.21151 D23 0.00333 0.00010 0.00007 0.00178 0.00183 0.00515 D24 -3.14029 0.00003 -0.00087 0.00125 0.00037 -3.13992 D25 -3.12559 -0.00003 -0.00729 -0.00376 -0.01102 -3.13661 D26 0.01398 -0.00010 -0.00823 -0.00429 -0.01248 0.00150 D27 1.82768 0.00015 -0.01198 -0.00308 -0.01502 1.81266 D28 -2.41232 -0.00002 0.00319 -0.00211 0.00123 -2.41110 D29 -0.29883 -0.00032 -0.00881 -0.00089 -0.00959 -0.30842 D30 -1.32730 0.00030 -0.00425 0.00280 -0.00145 -1.32875 D31 0.71589 0.00014 0.01092 0.00377 0.01479 0.73068 D32 2.82938 -0.00016 -0.00109 0.00499 0.00397 2.83335 D33 0.00477 -0.00005 -0.00242 -0.00084 -0.00325 0.00153 D34 -3.14119 -0.00006 -0.00240 -0.00038 -0.00277 3.13922 D35 -3.13479 0.00002 -0.00148 -0.00031 -0.00178 -3.13658 D36 0.00243 0.00001 -0.00146 0.00015 -0.00131 0.00112 D37 0.66150 0.00128 0.06242 0.02520 0.08709 0.74858 D38 -1.50976 0.00084 0.06381 0.02553 0.08924 -1.42052 D39 2.76884 0.00099 0.06148 0.02623 0.08731 2.85614 D40 1.08606 0.00091 -0.06913 -0.01942 -0.08857 0.99749 D41 -0.85356 -0.00156 -0.05298 -0.02244 -0.07484 -0.92839 D42 0.63185 0.00095 0.02515 0.00983 0.03490 0.66675 D43 -1.39658 0.00077 0.02997 0.00906 0.03899 -1.35759 D44 -1.53102 0.00108 0.02930 0.01527 0.04461 -1.48642 D45 2.72373 0.00089 0.03412 0.01450 0.04870 2.77243 D46 2.77125 0.00071 0.02092 0.01125 0.03222 2.80347 D47 0.74282 0.00052 0.02574 0.01047 0.03631 0.77912 Item Value Threshold Converged? Maximum Force 0.006010 0.000450 NO RMS Force 0.001151 0.000300 NO Maximum Displacement 0.114848 0.001800 NO RMS Displacement 0.022286 0.001200 NO Predicted change in Energy=-2.938181D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.471699 0.390879 -0.861214 2 6 0 -1.080442 0.413988 -0.902640 3 6 0 -0.375796 1.632775 -0.914459 4 6 0 -1.085308 2.842154 -0.873060 5 6 0 -2.495504 2.806952 -0.833008 6 6 0 -3.183652 1.597186 -0.827966 7 1 0 -3.005577 -0.557493 -0.853309 8 1 0 -0.528183 -0.526021 -0.926514 9 1 0 -3.053005 3.742856 -0.802315 10 1 0 -4.272042 1.585463 -0.794634 11 8 0 1.825028 2.746909 -1.179943 12 8 0 1.358568 4.014492 1.047672 13 6 0 1.124550 1.527356 -0.946537 14 6 0 -0.442441 4.183499 -0.868599 15 1 0 -0.524030 4.662281 -1.859911 16 1 0 -0.951592 4.854838 -0.149442 17 1 0 1.507514 1.097103 0.002660 18 1 0 1.464835 0.900031 -1.798879 19 16 0 1.351421 4.158233 -0.407110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392065 0.000000 3 C 2.436791 1.407874 0.000000 4 C 2.816197 2.428351 1.402753 0.000000 5 C 2.416354 2.780921 2.424559 1.411205 0.000000 6 C 1.401128 2.414337 2.809413 2.440292 1.391799 7 H 1.088347 2.156931 3.422976 3.904539 3.402951 8 H 2.149936 1.090494 2.164201 3.414359 3.871408 9 H 3.402519 3.870715 3.410640 2.165202 1.089801 10 H 2.161643 3.401518 3.898375 3.426470 2.156291 11 O 4.910634 3.736466 2.481008 2.928020 4.334855 12 O 5.607616 4.766143 3.539852 3.322065 4.455220 13 C 3.772514 2.470528 1.504387 2.572462 3.841229 14 C 4.301384 3.823273 2.552006 1.487449 2.472088 15 H 4.799550 4.390211 3.177067 2.145173 2.895425 16 H 4.769095 4.506113 3.361321 2.142988 2.654197 17 H 4.132694 2.825550 2.162153 3.245737 4.432389 18 H 4.078572 2.741882 2.169570 3.336497 4.500393 19 S 5.386595 4.492091 3.101390 2.808348 4.099534 6 7 8 9 10 6 C 0.000000 7 H 2.162174 0.000000 8 H 3.401358 2.478676 0.000000 9 H 2.149797 4.300913 4.961195 0.000000 10 H 1.088964 2.489907 4.300260 2.477994 0.000000 11 O 5.150983 5.861784 4.039046 4.992967 6.218656 12 O 5.476599 6.600192 5.298442 4.791473 6.402971 13 C 4.310398 4.627444 2.635959 4.730877 5.399042 14 C 3.768939 5.389518 4.710656 2.648321 4.628294 15 H 4.187279 5.866631 5.271595 2.891291 4.964798 16 H 4.006841 5.831604 5.453141 2.465498 4.704303 17 H 4.790308 4.882454 2.764408 5.333509 5.854694 18 H 4.799701 4.796151 2.601300 5.430071 5.864306 19 S 5.225223 6.435883 5.073945 4.441586 6.196180 11 12 13 14 15 11 O 0.000000 12 O 2.605114 0.000000 13 C 1.425643 3.196479 0.000000 14 C 2.702247 2.635202 3.084903 0.000000 15 H 3.106297 3.523896 3.657843 1.103897 0.000000 16 H 3.635233 2.734246 4.002232 1.107754 1.773581 17 H 2.054561 3.102481 1.110294 3.753299 4.506310 18 H 1.980853 4.220665 1.111674 3.909512 4.256035 19 S 1.677322 1.461884 2.695174 1.852444 2.425285 16 17 18 19 16 H 0.000000 17 H 4.493429 0.000000 18 H 4.919376 1.812788 0.000000 19 S 2.419818 3.092376 3.544822 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 3.083229 0.510294 0.276022 2 6 0 1.945373 1.306702 0.181882 3 6 0 0.683526 0.739849 -0.079895 4 6 0 0.568772 -0.649272 -0.237672 5 6 0 1.729060 -1.446814 -0.141977 6 6 0 2.973308 -0.876721 0.110894 7 1 0 4.053562 0.959941 0.477939 8 1 0 2.032804 2.385791 0.312645 9 1 0 1.647287 -2.526545 -0.265099 10 1 0 3.859733 -1.504978 0.184273 11 8 0 -1.700148 1.160640 -0.624355 12 8 0 -2.342541 -0.418257 1.345680 13 6 0 -0.471373 1.701699 -0.144956 14 6 0 -0.714571 -1.352580 -0.503927 15 1 0 -0.784957 -1.655421 -1.563135 16 1 0 -0.779225 -2.281375 0.096305 17 1 0 -0.667639 2.146430 0.853266 18 1 0 -0.276364 2.514229 -0.878158 19 16 0 -2.220477 -0.348505 -0.109428 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1537897 0.7252875 0.6015245 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0540659010 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\endo pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.003635 -0.000857 -0.001761 Ang= 0.47 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) = -0.771431001560E-01 A.U. after 16 cycles NFock= 15 Conv=0.80D-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 -0.000177605 0.000131470 -0.000033459 2 6 -0.000040668 -0.000667107 -0.000339420 3 6 0.000531648 0.000736865 0.000011578 4 6 -0.000734899 -0.000082644 0.000391362 5 6 -0.000549800 0.000361019 -0.000174899 6 6 0.000122891 -0.000184054 0.000002603 7 1 0.000152807 0.000007263 0.000020841 8 1 -0.000213770 0.000102056 0.000053082 9 1 0.000046495 -0.000319710 0.000025823 10 1 0.000101819 0.000135395 -0.000018559 11 8 -0.002142454 0.002417631 -0.000144836 12 8 0.001926245 -0.001185526 0.001039630 13 6 -0.000390915 0.000069905 0.000323434 14 6 0.010327906 -0.001279169 0.001481937 15 1 -0.000081428 -0.000271394 -0.001019705 16 1 -0.000430912 0.000605307 -0.000021297 17 1 0.000206587 0.000155653 0.000606309 18 1 0.000464941 -0.000447610 -0.000136364 19 16 -0.009118888 -0.000285350 -0.002068062 ------------------------------------------------------------------- Cartesian Forces: Max 0.010327906 RMS 0.001966092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008256197 RMS 0.001034476 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 10 11 12 DE= -3.95D-04 DEPred=-2.94D-04 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 2.56D-01 DXNew= 3.4529D+00 7.6864D-01 Trust test= 1.34D+00 RLast= 2.56D-01 DXMaxT set to 2.05D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00434 0.01819 0.01865 0.02006 0.02027 Eigenvalues --- 0.02112 0.02124 0.02154 0.02219 0.02295 Eigenvalues --- 0.03419 0.05633 0.07028 0.07946 0.08221 Eigenvalues --- 0.09120 0.11944 0.12527 0.12908 0.14363 Eigenvalues --- 0.16000 0.16002 0.16017 0.16197 0.20641 Eigenvalues --- 0.22001 0.22651 0.24224 0.24711 0.27308 Eigenvalues --- 0.31034 0.33656 0.33686 0.33690 0.33799 Eigenvalues --- 0.37100 0.37232 0.37293 0.37475 0.39735 Eigenvalues --- 0.39998 0.40594 0.42569 0.44963 0.48458 Eigenvalues --- 0.51113 0.53516 0.58055 0.62039 1.02921 Eigenvalues --- 1.22977 RFO step: Lambda=-2.22308274D-04 EMin= 4.33867138D-03 Quartic linear search produced a step of 0.49631. Iteration 1 RMS(Cart)= 0.01426173 RMS(Int)= 0.00032190 Iteration 2 RMS(Cart)= 0.00027472 RMS(Int)= 0.00019188 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00019188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63062 -0.00002 0.00084 -0.00132 -0.00046 2.63016 R2 2.64775 0.00000 0.00069 -0.00202 -0.00128 2.64647 R3 2.05668 -0.00008 -0.00002 -0.00047 -0.00049 2.05619 R4 2.66050 0.00046 0.00126 -0.00167 -0.00045 2.66005 R5 2.06073 -0.00020 0.00008 -0.00084 -0.00076 2.05998 R6 2.65082 -0.00058 -0.00067 -0.00175 -0.00236 2.64846 R7 2.84288 -0.00071 -0.00125 -0.00092 -0.00225 2.84063 R8 2.66679 0.00032 0.00091 -0.00153 -0.00063 2.66616 R9 2.81087 0.00034 -0.00186 0.00073 -0.00093 2.80994 R10 2.63012 -0.00002 0.00087 -0.00125 -0.00034 2.62978 R11 2.05943 -0.00030 -0.00006 -0.00090 -0.00096 2.05846 R12 2.05784 -0.00010 -0.00011 -0.00048 -0.00059 2.05725 R13 2.69407 -0.00012 -0.00033 0.00172 0.00118 2.69526 R14 3.16968 -0.00227 -0.00187 -0.00375 -0.00575 3.16393 R15 2.76256 0.00116 0.00546 0.00325 0.00870 2.77126 R16 2.09815 0.00053 0.00018 0.00102 0.00120 2.09935 R17 2.10076 0.00050 0.00032 0.00074 0.00106 2.10182 R18 2.08606 0.00080 -0.00197 0.00207 0.00011 2.08617 R19 2.09335 0.00055 -0.00261 0.00108 -0.00153 2.09182 R20 3.50061 -0.00826 0.00839 -0.01079 -0.00231 3.49830 A1 2.08777 0.00005 -0.00005 0.00026 0.00023 2.08799 A2 2.10011 -0.00016 -0.00072 -0.00051 -0.00123 2.09888 A3 2.09531 0.00011 0.00076 0.00025 0.00100 2.09632 A4 2.11161 -0.00025 -0.00018 -0.00040 -0.00066 2.11095 A5 2.08573 -0.00001 -0.00090 0.00008 -0.00078 2.08495 A6 2.08584 0.00026 0.00109 0.00032 0.00145 2.08729 A7 2.08628 0.00018 0.00017 0.00007 0.00034 2.08661 A8 2.02492 0.00070 0.00022 0.00129 0.00182 2.02674 A9 2.17182 -0.00087 -0.00040 -0.00132 -0.00214 2.16968 A10 2.07690 0.00008 0.00024 0.00047 0.00067 2.07756 A11 2.16391 -0.00065 -0.00027 -0.00174 -0.00216 2.16175 A12 2.04238 0.00058 0.00006 0.00126 0.00145 2.04382 A13 2.11281 -0.00020 -0.00012 -0.00069 -0.00084 2.11197 A14 2.08354 0.00023 0.00060 0.00065 0.00127 2.08482 A15 2.08683 -0.00003 -0.00048 0.00003 -0.00044 2.08639 A16 2.09097 0.00014 -0.00004 0.00028 0.00027 2.09124 A17 2.09361 0.00007 0.00073 0.00026 0.00097 2.09458 A18 2.09860 -0.00021 -0.00069 -0.00054 -0.00124 2.09736 A19 2.10089 0.00078 -0.01270 -0.00090 -0.01468 2.08621 A20 2.01925 -0.00111 -0.00524 -0.00342 -0.00953 2.00972 A21 1.93149 0.00068 0.00079 0.00077 0.00167 1.93315 A22 1.94032 0.00012 0.00249 0.00141 0.00418 1.94450 A23 1.87757 0.00023 0.00202 0.00037 0.00266 1.88023 A24 1.77910 0.00020 -0.00022 0.00150 0.00156 1.78067 A25 1.90839 -0.00014 0.00026 -0.00056 -0.00037 1.90802 A26 1.93530 -0.00049 -0.00224 -0.00507 -0.00729 1.92801 A27 1.92816 -0.00070 0.00357 -0.00070 0.00291 1.93107 A28 1.98994 0.00154 -0.00526 0.00304 -0.00240 1.98753 A29 1.86102 0.00019 0.00584 -0.00038 0.00544 1.86647 A30 1.87675 -0.00033 0.00218 0.00041 0.00256 1.87931 A31 1.86672 -0.00028 -0.00335 0.00276 -0.00049 1.86623 A32 1.95455 -0.00116 0.00166 -0.00148 0.00032 1.95487 A33 1.74175 -0.00046 -0.00701 -0.00361 -0.01146 1.73029 A34 1.82760 0.00324 -0.00345 0.00789 0.00447 1.83207 D1 -0.00230 0.00003 0.00067 0.00056 0.00122 -0.00108 D2 3.13953 0.00006 0.00056 -0.00003 0.00051 3.14004 D3 3.14068 0.00000 0.00043 0.00054 0.00098 -3.14153 D4 -0.00068 0.00004 0.00032 -0.00004 0.00027 -0.00041 D5 -0.00297 -0.00004 0.00082 -0.00053 0.00029 -0.00268 D6 -3.14068 -0.00002 0.00059 -0.00074 -0.00015 -3.14083 D7 3.13724 -0.00001 0.00105 -0.00052 0.00054 3.13777 D8 -0.00047 0.00000 0.00082 -0.00072 0.00009 -0.00038 D9 0.00901 0.00003 -0.00137 0.00033 -0.00104 0.00797 D10 3.13155 0.00022 -0.00193 0.00228 0.00029 3.13184 D11 -3.13282 -0.00001 -0.00125 0.00092 -0.00033 -3.13315 D12 -0.01028 0.00019 -0.00182 0.00286 0.00100 -0.00928 D13 -0.01029 -0.00008 0.00057 -0.00123 -0.00064 -0.01092 D14 3.13149 -0.00007 0.00743 0.00219 0.00963 3.14113 D15 -3.13111 -0.00030 0.00119 -0.00338 -0.00214 -3.13325 D16 0.01066 -0.00030 0.00804 0.00004 0.00813 0.01880 D17 2.96821 -0.00043 -0.02590 -0.00783 -0.03365 2.93456 D18 -1.17416 -0.00041 -0.02651 -0.00930 -0.03592 -1.21008 D19 0.95019 -0.00004 -0.02395 -0.00852 -0.03236 0.91783 D20 -0.19349 -0.00021 -0.02649 -0.00576 -0.03221 -0.22570 D21 1.94733 -0.00019 -0.02710 -0.00723 -0.03448 1.91285 D22 -2.21151 0.00018 -0.02454 -0.00645 -0.03092 -2.24243 D23 0.00515 0.00007 0.00091 0.00126 0.00215 0.00731 D24 -3.13992 0.00001 0.00018 0.00067 0.00085 -3.13907 D25 -3.13661 0.00007 -0.00547 -0.00192 -0.00743 3.13915 D26 0.00150 0.00001 -0.00620 -0.00251 -0.00873 -0.00723 D27 1.81266 0.00018 -0.00745 -0.00093 -0.00836 1.80430 D28 -2.41110 -0.00032 0.00061 -0.00501 -0.00435 -2.41545 D29 -0.30842 -0.00012 -0.00476 0.00017 -0.00451 -0.31294 D30 -1.32875 0.00019 -0.00072 0.00243 0.00173 -1.32702 D31 0.73068 -0.00032 0.00734 -0.00165 0.00573 0.73641 D32 2.83335 -0.00012 0.00197 0.00353 0.00557 2.83893 D33 0.00153 -0.00001 -0.00161 -0.00038 -0.00199 -0.00046 D34 3.13922 -0.00002 -0.00138 -0.00017 -0.00154 3.13768 D35 -3.13658 0.00004 -0.00089 0.00021 -0.00069 -3.13726 D36 0.00112 0.00003 -0.00065 0.00042 -0.00024 0.00088 D37 0.74858 0.00104 0.04322 0.01156 0.05451 0.80309 D38 -1.42052 0.00075 0.04429 0.01269 0.05696 -1.36355 D39 2.85614 0.00074 0.04333 0.01250 0.05565 2.91180 D40 0.99749 0.00164 -0.04396 -0.00317 -0.04712 0.95036 D41 -0.92839 -0.00141 -0.03714 -0.00980 -0.04662 -0.97502 D42 0.66675 0.00048 0.01732 0.00345 0.02067 0.68742 D43 -1.35759 0.00087 0.01935 0.00389 0.02323 -1.33437 D44 -1.48642 0.00032 0.02214 0.00762 0.02973 -1.45668 D45 2.77243 0.00071 0.02417 0.00805 0.03229 2.80472 D46 2.80347 0.00039 0.01599 0.00652 0.02247 2.82594 D47 0.77912 0.00078 0.01802 0.00695 0.02503 0.80415 Item Value Threshold Converged? Maximum Force 0.008256 0.000450 NO RMS Force 0.001034 0.000300 NO Maximum Displacement 0.071663 0.001800 NO RMS Displacement 0.014370 0.001200 NO Predicted change in Energy=-1.699570D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.470968 0.392126 -0.865655 2 6 0 -1.079919 0.415903 -0.905365 3 6 0 -0.376617 1.635238 -0.910822 4 6 0 -1.086412 2.842885 -0.866069 5 6 0 -2.496375 2.807529 -0.829833 6 6 0 -3.183357 1.597299 -0.829265 7 1 0 -3.003201 -0.556898 -0.861784 8 1 0 -0.528221 -0.523891 -0.932160 9 1 0 -3.054906 3.742165 -0.797349 10 1 0 -4.271481 1.585867 -0.797389 11 8 0 1.807106 2.756135 -1.212502 12 8 0 1.367698 3.979042 1.046973 13 6 0 1.122863 1.534300 -0.941994 14 6 0 -0.442168 4.183031 -0.866900 15 1 0 -0.525901 4.650964 -1.863264 16 1 0 -0.946414 4.858865 -0.149751 17 1 0 1.510749 1.135026 0.019405 18 1 0 1.468874 0.885322 -1.776361 19 16 0 1.351298 4.152573 -0.409121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391819 0.000000 3 C 2.435914 1.407637 0.000000 4 C 2.814821 2.427309 1.401507 0.000000 5 C 2.415803 2.780634 2.423674 1.410872 0.000000 6 C 1.400452 2.413698 2.808180 2.439265 1.391618 7 H 1.088087 2.155749 3.421522 3.902899 3.402538 8 H 2.148901 1.090092 2.164550 3.413374 3.870718 9 H 3.401237 3.869918 3.409582 2.165271 1.089292 10 H 2.161371 3.400962 3.896828 3.424832 2.155113 11 O 4.900078 3.729067 2.473069 2.915474 4.320767 12 O 5.591017 4.743250 3.516961 3.312588 4.452629 13 C 3.771739 2.470710 1.503197 2.568863 3.838304 14 C 4.299650 3.820924 2.549014 1.486957 2.472477 15 H 4.787088 4.377242 3.166075 2.139561 2.889464 16 H 4.773735 4.508735 3.360903 2.144035 2.659487 17 H 4.145998 2.843220 2.162796 3.232042 4.424422 18 H 4.073694 2.734105 2.171950 3.345171 4.507104 19 S 5.381367 4.485508 3.094248 2.804731 4.097650 6 7 8 9 10 6 C 0.000000 7 H 2.161962 0.000000 8 H 3.399968 2.476201 0.000000 9 H 2.148946 4.299857 4.959995 0.000000 10 H 1.088651 2.490808 4.298981 2.475818 0.000000 11 O 5.137557 5.851346 4.036201 4.978331 6.204117 12 O 5.468553 6.582011 5.271421 4.797610 6.397601 13 C 4.308156 4.626440 2.638622 4.727510 5.396529 14 C 3.768493 5.387563 4.708160 2.650585 4.627497 15 H 4.178049 5.853359 5.257954 2.891013 4.955833 16 H 4.012912 5.836768 5.455375 2.472274 4.710416 17 H 4.792553 4.900494 2.795510 5.320664 5.857012 18 H 4.800744 4.787056 2.585912 5.439173 5.865221 19 S 5.221977 6.430061 5.067098 4.442274 6.193091 11 12 13 14 15 11 O 0.000000 12 O 2.606494 0.000000 13 C 1.426269 3.161123 0.000000 14 C 2.686021 2.641995 3.077456 0.000000 15 H 3.075189 3.536478 3.644277 1.103953 0.000000 16 H 3.623919 2.749792 3.995284 1.106942 1.776564 17 H 2.057528 3.027340 1.110929 3.726896 4.478192 18 H 1.982997 4.189577 1.112233 3.918428 4.262245 19 S 1.674282 1.466490 2.681695 1.851219 2.426273 16 17 18 19 16 H 0.000000 17 H 4.464666 0.000000 18 H 4.926309 1.813527 0.000000 19 S 2.417769 3.051991 3.543740 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 3.078991 0.517519 0.270393 2 6 0 1.938400 1.309779 0.177996 3 6 0 0.677867 0.737122 -0.076097 4 6 0 0.567632 -0.651660 -0.228923 5 6 0 1.730629 -1.445116 -0.137147 6 6 0 2.973391 -0.869692 0.109896 7 1 0 4.047791 0.972057 0.467254 8 1 0 2.023645 2.389105 0.304840 9 1 0 1.653094 -2.524991 -0.257214 10 1 0 3.861441 -1.495296 0.181654 11 8 0 -1.692413 1.140102 -0.655277 12 8 0 -2.329949 -0.391330 1.355214 13 6 0 -0.481714 1.691459 -0.141021 14 6 0 -0.713676 -1.356341 -0.498581 15 1 0 -0.775483 -1.652183 -1.560357 16 1 0 -0.781531 -2.285290 0.099558 17 1 0 -0.701598 2.112879 0.863081 18 1 0 -0.284401 2.522282 -0.853665 19 16 0 -2.218324 -0.351697 -0.106484 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1601175 0.7268342 0.6041847 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.3303835968 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\endo pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003021 -0.000117 -0.000755 Ang= 0.36 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) = -0.773851993638E-01 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000171276 -0.000416399 -0.000018179 2 6 0.000025339 -0.000782699 -0.000150742 3 6 0.000442309 -0.000796801 -0.000189874 4 6 -0.001454209 0.000530802 0.000003655 5 6 -0.000602475 0.000418966 0.000132326 6 6 -0.000317682 0.000147550 0.000035471 7 1 -0.000039973 -0.000102806 0.000008261 8 1 0.000006980 0.000002310 0.000025111 9 1 0.000009848 -0.000048733 0.000005021 10 1 -0.000114176 0.000025948 -0.000030164 11 8 -0.000743810 0.000532841 -0.000205361 12 8 0.001686940 -0.000964195 -0.002798047 13 6 0.000564645 -0.000411917 0.000113256 14 6 0.010173592 -0.000917687 0.002033280 15 1 0.000119865 0.000311998 -0.000923787 16 1 -0.000800221 0.000803814 -0.000069098 17 1 0.000065445 0.000099768 0.000331624 18 1 0.000285590 -0.000085368 0.000155963 19 16 -0.009136733 0.001652609 0.001541284 ------------------------------------------------------------------- Cartesian Forces: Max 0.010173592 RMS 0.001952757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007734352 RMS 0.000991862 Search for a local minimum. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 13 DE= -2.42D-04 DEPred=-1.70D-04 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 1.60D-01 DXNew= 3.4529D+00 4.8027D-01 Trust test= 1.42D+00 RLast= 1.60D-01 DXMaxT set to 2.05D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00434 0.01820 0.01861 0.02007 0.02028 Eigenvalues --- 0.02120 0.02126 0.02154 0.02222 0.02295 Eigenvalues --- 0.03414 0.05679 0.07076 0.07944 0.08205 Eigenvalues --- 0.09079 0.11813 0.12451 0.12848 0.14157 Eigenvalues --- 0.16000 0.16001 0.16015 0.16182 0.20360 Eigenvalues --- 0.22001 0.22627 0.23857 0.24704 0.26917 Eigenvalues --- 0.27741 0.33656 0.33686 0.33690 0.33799 Eigenvalues --- 0.36889 0.37192 0.37294 0.37427 0.38941 Eigenvalues --- 0.39791 0.40044 0.42277 0.44117 0.45338 Eigenvalues --- 0.48457 0.52836 0.54283 0.59991 1.21672 Eigenvalues --- 1.22577 RFO step: Lambda=-1.77739247D-04 EMin= 4.33511127D-03 Quartic linear search produced a step of 0.81948. Iteration 1 RMS(Cart)= 0.01313376 RMS(Int)= 0.00024021 Iteration 2 RMS(Cart)= 0.00021506 RMS(Int)= 0.00013244 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00013244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63016 0.00056 -0.00038 0.00176 0.00139 2.63155 R2 2.64647 0.00079 -0.00105 0.00202 0.00101 2.64748 R3 2.05619 0.00011 -0.00040 0.00052 0.00012 2.05630 R4 2.66005 0.00078 -0.00037 0.00167 0.00127 2.66132 R5 2.05998 0.00000 -0.00062 0.00028 -0.00034 2.05964 R6 2.64846 0.00118 -0.00193 0.00273 0.00084 2.64931 R7 2.84063 0.00041 -0.00184 0.00082 -0.00107 2.83956 R8 2.66616 0.00068 -0.00052 0.00116 0.00064 2.66680 R9 2.80994 0.00149 -0.00076 0.00150 0.00087 2.81081 R10 2.62978 0.00050 -0.00028 0.00166 0.00141 2.63118 R11 2.05846 -0.00005 -0.00079 0.00017 -0.00062 2.05785 R12 2.05725 0.00011 -0.00048 0.00053 0.00004 2.05729 R13 2.69526 0.00038 0.00097 0.00068 0.00151 2.69677 R14 3.16393 -0.00011 -0.00471 -0.00225 -0.00703 3.15690 R15 2.77126 -0.00265 0.00713 -0.00056 0.00657 2.77783 R16 2.09935 0.00027 0.00098 0.00019 0.00118 2.10053 R17 2.10182 0.00002 0.00087 -0.00050 0.00036 2.10218 R18 2.08617 0.00096 0.00009 0.00231 0.00240 2.08857 R19 2.09182 0.00081 -0.00126 0.00136 0.00010 2.09192 R20 3.49830 -0.00773 -0.00190 -0.01310 -0.01496 3.48334 A1 2.08799 0.00010 0.00018 0.00023 0.00042 2.08841 A2 2.09888 -0.00007 -0.00101 -0.00020 -0.00121 2.09767 A3 2.09632 -0.00004 0.00082 -0.00003 0.00079 2.09710 A4 2.11095 -0.00023 -0.00054 -0.00043 -0.00102 2.10993 A5 2.08495 0.00012 -0.00064 0.00032 -0.00030 2.08465 A6 2.08729 0.00011 0.00119 0.00011 0.00132 2.08861 A7 2.08661 0.00013 0.00028 -0.00007 0.00028 2.08689 A8 2.02674 0.00092 0.00149 0.00189 0.00359 2.03033 A9 2.16968 -0.00104 -0.00175 -0.00181 -0.00384 2.16584 A10 2.07756 -0.00007 0.00055 0.00047 0.00099 2.07855 A11 2.16175 -0.00046 -0.00177 -0.00179 -0.00368 2.15808 A12 2.04382 0.00054 0.00119 0.00132 0.00259 2.04641 A13 2.11197 -0.00013 -0.00069 -0.00056 -0.00126 2.11071 A14 2.08482 0.00008 0.00104 0.00033 0.00138 2.08620 A15 2.08639 0.00005 -0.00036 0.00022 -0.00012 2.08627 A16 2.09124 0.00021 0.00022 0.00035 0.00060 2.09184 A17 2.09458 -0.00008 0.00080 -0.00004 0.00075 2.09533 A18 2.09736 -0.00013 -0.00102 -0.00031 -0.00134 2.09601 A19 2.08621 0.00070 -0.01203 0.00097 -0.01185 2.07436 A20 2.00972 -0.00098 -0.00781 -0.00126 -0.00963 2.00009 A21 1.93315 0.00043 0.00136 0.00060 0.00203 1.93519 A22 1.94450 0.00023 0.00342 0.00189 0.00549 1.94998 A23 1.88023 0.00035 0.00218 -0.00101 0.00131 1.88154 A24 1.78067 0.00008 0.00128 -0.00042 0.00109 1.78176 A25 1.90802 -0.00013 -0.00030 0.00009 -0.00026 1.90776 A26 1.92801 -0.00010 -0.00597 -0.00291 -0.00887 1.91914 A27 1.93107 -0.00071 0.00239 -0.00169 0.00074 1.93181 A28 1.98753 0.00140 -0.00197 0.00345 0.00137 1.98890 A29 1.86647 -0.00005 0.00446 -0.00279 0.00166 1.86812 A30 1.87931 -0.00062 0.00209 -0.00099 0.00108 1.88039 A31 1.86623 0.00000 -0.00040 0.00477 0.00443 1.87066 A32 1.95487 -0.00157 0.00026 -0.00299 -0.00259 1.95227 A33 1.73029 -0.00003 -0.00939 0.00024 -0.00969 1.72059 A34 1.83207 0.00272 0.00367 0.00527 0.00895 1.84102 D1 -0.00108 0.00000 0.00100 -0.00024 0.00077 -0.00031 D2 3.14004 0.00004 0.00042 -0.00026 0.00015 3.14019 D3 -3.14153 -0.00002 0.00080 -0.00010 0.00071 -3.14081 D4 -0.00041 0.00002 0.00022 -0.00012 0.00009 -0.00032 D5 -0.00268 -0.00003 0.00024 -0.00017 0.00009 -0.00259 D6 -3.14083 -0.00002 -0.00012 -0.00037 -0.00049 -3.14132 D7 3.13777 -0.00002 0.00044 -0.00030 0.00014 3.13791 D8 -0.00038 0.00000 0.00008 -0.00051 -0.00044 -0.00081 D9 0.00797 0.00005 -0.00086 0.00037 -0.00051 0.00746 D10 3.13184 0.00013 0.00024 0.00070 0.00090 3.13274 D11 -3.13315 0.00001 -0.00027 0.00039 0.00011 -3.13304 D12 -0.00928 0.00009 0.00082 0.00072 0.00152 -0.00775 D13 -0.01092 -0.00006 -0.00052 -0.00011 -0.00060 -0.01152 D14 3.14113 -0.00018 0.00790 0.00001 0.00794 -3.13412 D15 -3.13325 -0.00017 -0.00175 -0.00051 -0.00221 -3.13546 D16 0.01880 -0.00029 0.00666 -0.00039 0.00633 0.02512 D17 2.93456 -0.00038 -0.02758 -0.00173 -0.02921 2.90534 D18 -1.21008 -0.00030 -0.02944 -0.00354 -0.03303 -1.24311 D19 0.91783 0.00000 -0.02652 -0.00169 -0.02811 0.88971 D20 -0.22570 -0.00028 -0.02640 -0.00135 -0.02768 -0.25338 D21 1.91285 -0.00020 -0.02826 -0.00316 -0.03150 1.88135 D22 -2.24243 0.00010 -0.02534 -0.00132 -0.02658 -2.26901 D23 0.00731 0.00002 0.00177 -0.00030 0.00146 0.00877 D24 -3.13907 -0.00001 0.00070 -0.00009 0.00061 -3.13846 D25 3.13915 0.00013 -0.00609 -0.00043 -0.00658 3.13257 D26 -0.00723 0.00010 -0.00715 -0.00022 -0.00742 -0.01465 D27 1.80430 0.00015 -0.00685 0.00004 -0.00680 1.79750 D28 -2.41545 -0.00041 -0.00357 -0.00629 -0.00984 -2.42529 D29 -0.31294 0.00005 -0.00370 0.00106 -0.00258 -0.31552 D30 -1.32702 0.00004 0.00141 0.00017 0.00160 -1.32542 D31 0.73641 -0.00052 0.00470 -0.00617 -0.00144 0.73497 D32 2.83893 -0.00007 0.00457 0.00118 0.00582 2.84475 D33 -0.00046 0.00002 -0.00163 0.00043 -0.00120 -0.00167 D34 3.13768 0.00001 -0.00126 0.00063 -0.00062 3.13706 D35 -3.13726 0.00006 -0.00056 0.00023 -0.00036 -3.13763 D36 0.00088 0.00004 -0.00020 0.00043 0.00022 0.00110 D37 0.80309 0.00062 0.04467 0.00154 0.04605 0.84914 D38 -1.36355 0.00047 0.04668 0.00242 0.04912 -1.31444 D39 2.91180 0.00044 0.04561 0.00290 0.04841 2.96021 D40 0.95036 0.00149 -0.03862 0.00404 -0.03456 0.91581 D41 -0.97502 -0.00106 -0.03821 -0.00106 -0.03906 -1.01408 D42 0.68742 0.00008 0.01694 -0.00061 0.01621 0.70363 D43 -1.33437 0.00095 0.01903 0.00091 0.01995 -1.31442 D44 -1.45668 -0.00027 0.02437 0.00154 0.02586 -1.43082 D45 2.80472 0.00060 0.02646 0.00305 0.02960 2.83432 D46 2.82594 0.00009 0.01841 0.00289 0.02124 2.84718 D47 0.80415 0.00095 0.02051 0.00441 0.02497 0.82913 Item Value Threshold Converged? Maximum Force 0.007734 0.000450 NO RMS Force 0.000992 0.000300 NO Maximum Displacement 0.067229 0.001800 NO RMS Displacement 0.013219 0.001200 NO Predicted change in Energy=-1.583171D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.472069 0.391930 -0.870351 2 6 0 -1.080214 0.415169 -0.907872 3 6 0 -0.377191 1.635456 -0.907076 4 6 0 -1.087583 2.843138 -0.858902 5 6 0 -2.497996 2.808717 -0.826281 6 6 0 -3.184702 1.597483 -0.830875 7 1 0 -3.003657 -0.557535 -0.870657 8 1 0 -0.529311 -0.524807 -0.937191 9 1 0 -3.057028 3.742599 -0.791768 10 1 0 -4.272918 1.586843 -0.801160 11 8 0 1.788615 2.766000 -1.239740 12 8 0 1.381797 3.949293 1.043750 13 6 0 1.122149 1.540841 -0.937522 14 6 0 -0.438893 4.181641 -0.863164 15 1 0 -0.524879 4.639347 -1.865477 16 1 0 -0.943310 4.862886 -0.151191 17 1 0 1.515517 1.170602 0.033937 18 1 0 1.476216 0.875146 -1.755432 19 16 0 1.348102 4.148733 -0.412234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392554 0.000000 3 C 2.436436 1.408312 0.000000 4 C 2.815200 2.428474 1.401953 0.000000 5 C 2.417328 2.783133 2.425053 1.411210 0.000000 6 C 1.400986 2.415090 2.808802 2.439334 1.392363 7 H 1.088149 2.155729 3.421821 3.903339 3.404308 8 H 2.149228 1.089912 2.165822 3.414798 3.873035 9 H 3.402255 3.872088 3.410993 2.166161 1.088965 10 H 2.162328 3.402582 3.897470 3.424612 2.154984 11 O 4.891429 3.723805 2.465666 2.902327 4.306716 12 O 5.583091 4.728674 3.500514 3.307794 4.455415 13 C 3.773978 2.473544 1.502631 2.566140 3.837360 14 C 4.300671 3.820943 2.547311 1.487417 2.475113 15 H 4.777277 4.366816 3.156533 2.134525 2.885190 16 H 4.779513 4.513700 3.362759 2.145006 2.663157 17 H 4.162320 2.862779 2.164241 3.220352 4.419466 18 H 4.075024 2.732265 2.175523 3.354076 4.516235 19 S 5.377467 4.481281 3.088376 2.799402 4.093843 6 7 8 9 10 6 C 0.000000 7 H 2.162975 0.000000 8 H 3.400958 2.475457 0.000000 9 H 2.149269 4.301189 4.961981 0.000000 10 H 1.088674 2.492832 4.300252 2.475027 0.000000 11 O 5.125084 5.843627 4.036548 4.963334 6.190714 12 O 5.467920 6.573330 5.253002 4.807808 6.400052 13 C 4.308544 4.629247 2.644659 4.725940 5.396986 14 C 3.770727 5.388679 4.707899 2.655652 4.629964 15 H 4.171091 5.843080 5.246924 2.892885 4.949580 16 H 4.018540 5.843254 5.460441 2.476527 4.716058 17 H 4.798144 4.922162 2.828219 5.310850 5.863158 18 H 4.806322 4.785882 2.579055 5.449884 5.871090 19 S 5.218281 6.426268 5.063816 4.440063 6.189540 11 12 13 14 15 11 O 0.000000 12 O 2.603845 0.000000 13 C 1.427069 3.129457 0.000000 14 C 2.666016 2.646738 3.068584 0.000000 15 H 3.041912 3.546151 3.629675 1.105223 0.000000 16 H 3.611825 2.769234 3.990040 1.106994 1.778715 17 H 2.059643 2.959515 1.111552 3.700117 4.450076 18 H 1.984656 4.158691 1.112425 3.923862 4.264470 19 S 1.670560 1.469966 2.669848 1.843305 2.420883 16 17 18 19 16 H 0.000000 17 H 4.439939 0.000000 18 H 4.932521 1.814023 0.000000 19 S 2.414275 3.016018 3.540758 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 3.077517 0.523180 0.264467 2 6 0 1.934591 1.313582 0.173953 3 6 0 0.673895 0.736232 -0.072328 4 6 0 0.566395 -0.653816 -0.219579 5 6 0 1.731406 -1.445301 -0.131186 6 6 0 2.974207 -0.865331 0.109136 7 1 0 4.045815 0.981262 0.455850 8 1 0 2.018812 2.393284 0.296669 9 1 0 1.656550 -2.525457 -0.247401 10 1 0 3.863506 -1.489421 0.178906 11 8 0 -1.684322 1.119331 -0.681883 12 8 0 -2.324672 -0.362658 1.361073 13 6 0 -0.491229 1.682825 -0.138255 14 6 0 -0.715914 -1.357193 -0.490418 15 1 0 -0.769525 -1.647074 -1.555600 16 1 0 -0.783631 -2.289159 0.103121 17 1 0 -0.733385 2.083800 0.869776 18 1 0 -0.295510 2.528979 -0.833386 19 16 0 -2.214743 -0.355916 -0.104762 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1670516 0.7277839 0.6061323 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.5378504260 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\endo pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003140 0.000030 -0.000494 Ang= 0.36 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) = -0.775987484486E-01 A.U. after 16 cycles NFock= 15 Conv=0.52D-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 0.000180402 0.000150275 0.000014809 2 6 -0.000287151 0.000159347 0.000032558 3 6 -0.000632060 -0.001843651 -0.000329059 4 6 -0.001947857 0.000008747 -0.000236446 5 6 -0.000089631 -0.000381019 0.000336762 6 6 0.000310701 0.000179046 0.000023486 7 1 -0.000096470 0.000025272 -0.000008204 8 1 0.000100515 0.000095489 -0.000003096 9 1 0.000059075 0.000036281 -0.000014266 10 1 -0.000057118 -0.000087093 -0.000032535 11 8 0.000733961 -0.001774009 -0.000772558 12 8 0.001177481 -0.000692003 -0.005429113 13 6 0.001051769 -0.000689697 0.000043272 14 6 0.007398343 -0.000650502 0.001779620 15 1 0.000234259 0.000703893 -0.000630859 16 1 -0.000900707 0.000829863 -0.000141440 17 1 -0.000151248 -0.000027878 0.000079828 18 1 -0.000020280 0.000137901 0.000343404 19 16 -0.007063986 0.003819738 0.004943838 ------------------------------------------------------------------- Cartesian Forces: Max 0.007398343 RMS 0.001851805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005284215 RMS 0.000926468 Search for a local minimum. Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 DE= -2.14D-04 DEPred=-1.58D-04 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 3.4529D+00 4.1821D-01 Trust test= 1.35D+00 RLast= 1.39D-01 DXMaxT set to 2.05D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00482 0.01821 0.01878 0.02009 0.02031 Eigenvalues --- 0.02122 0.02141 0.02154 0.02232 0.02296 Eigenvalues --- 0.03417 0.05587 0.06952 0.07911 0.08008 Eigenvalues --- 0.09088 0.11593 0.12400 0.12790 0.14089 Eigenvalues --- 0.16000 0.16003 0.16012 0.16178 0.19716 Eigenvalues --- 0.20715 0.22003 0.22688 0.24644 0.24739 Eigenvalues --- 0.27232 0.33656 0.33686 0.33691 0.33769 Eigenvalues --- 0.35452 0.37152 0.37274 0.37308 0.38120 Eigenvalues --- 0.39756 0.40026 0.41825 0.43031 0.45658 Eigenvalues --- 0.48461 0.52764 0.54665 0.59549 1.21840 Eigenvalues --- 1.30265 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-1.07406065D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.64642 -0.64642 Iteration 1 RMS(Cart)= 0.00810353 RMS(Int)= 0.00008982 Iteration 2 RMS(Cart)= 0.00007154 RMS(Int)= 0.00005832 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005832 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63155 -0.00015 0.00090 -0.00072 0.00018 2.63173 R2 2.64748 -0.00006 0.00065 -0.00157 -0.00090 2.64658 R3 2.05630 0.00003 0.00008 -0.00018 -0.00011 2.05620 R4 2.66132 -0.00032 0.00082 -0.00163 -0.00082 2.66051 R5 2.05964 -0.00003 -0.00022 -0.00025 -0.00047 2.05917 R6 2.64931 0.00123 0.00054 0.00002 0.00059 2.64989 R7 2.83956 0.00093 -0.00069 0.00088 0.00017 2.83973 R8 2.66680 -0.00015 0.00041 -0.00153 -0.00113 2.66567 R9 2.81081 0.00198 0.00056 0.00164 0.00226 2.81307 R10 2.63118 -0.00020 0.00091 -0.00072 0.00020 2.63138 R11 2.05785 0.00000 -0.00040 -0.00023 -0.00063 2.05722 R12 2.05729 0.00006 0.00003 -0.00013 -0.00011 2.05719 R13 2.69677 0.00077 0.00098 0.00129 0.00221 2.69898 R14 3.15690 0.00247 -0.00455 0.00138 -0.00319 3.15371 R15 2.77783 -0.00526 0.00425 -0.00264 0.00161 2.77944 R16 2.10053 0.00003 0.00076 0.00015 0.00091 2.10144 R17 2.10218 -0.00034 0.00023 -0.00058 -0.00034 2.10184 R18 2.08857 0.00085 0.00155 0.00211 0.00367 2.09224 R19 2.09192 0.00083 0.00006 0.00163 0.00169 2.09361 R20 3.48334 -0.00528 -0.00967 -0.00948 -0.01913 3.46421 A1 2.08841 0.00012 0.00027 0.00006 0.00033 2.08874 A2 2.09767 0.00004 -0.00078 0.00033 -0.00046 2.09721 A3 2.09710 -0.00016 0.00051 -0.00038 0.00012 2.09723 A4 2.10993 -0.00009 -0.00066 -0.00005 -0.00073 2.10920 A5 2.08465 0.00019 -0.00019 0.00048 0.00030 2.08495 A6 2.08861 -0.00009 0.00085 -0.00043 0.00043 2.08904 A7 2.08689 0.00005 0.00018 0.00002 0.00023 2.08712 A8 2.03033 0.00069 0.00232 0.00100 0.00341 2.03374 A9 2.16584 -0.00074 -0.00248 -0.00103 -0.00364 2.16220 A10 2.07855 -0.00027 0.00064 -0.00013 0.00050 2.07904 A11 2.15808 0.00001 -0.00238 -0.00040 -0.00283 2.15525 A12 2.04641 0.00026 0.00167 0.00055 0.00226 2.04868 A13 2.11071 -0.00001 -0.00082 -0.00006 -0.00088 2.10982 A14 2.08620 -0.00007 0.00090 -0.00009 0.00081 2.08701 A15 2.08627 0.00007 -0.00008 0.00015 0.00007 2.08634 A16 2.09184 0.00019 0.00039 0.00016 0.00056 2.09240 A17 2.09533 -0.00019 0.00048 -0.00042 0.00006 2.09539 A18 2.09601 -0.00001 -0.00087 0.00026 -0.00062 2.09539 A19 2.07436 0.00037 -0.00766 0.00315 -0.00487 2.06949 A20 2.00009 -0.00067 -0.00623 0.00024 -0.00623 1.99385 A21 1.93519 0.00007 0.00132 -0.00067 0.00067 1.93585 A22 1.94998 0.00015 0.00355 0.00002 0.00363 1.95362 A23 1.88154 0.00049 0.00085 0.00011 0.00100 1.88254 A24 1.78176 0.00004 0.00070 0.00033 0.00115 1.78291 A25 1.90776 -0.00005 -0.00017 0.00007 -0.00013 1.90763 A26 1.91914 0.00026 -0.00574 -0.00075 -0.00649 1.91265 A27 1.93181 -0.00057 0.00048 -0.00183 -0.00138 1.93043 A28 1.98890 0.00096 0.00088 0.00351 0.00434 1.99325 A29 1.86812 -0.00026 0.00107 -0.00411 -0.00306 1.86506 A30 1.88039 -0.00067 0.00070 -0.00143 -0.00073 1.87966 A31 1.87066 0.00019 0.00286 0.00422 0.00710 1.87776 A32 1.95227 -0.00174 -0.00168 -0.00352 -0.00511 1.94716 A33 1.72059 0.00001 -0.00627 0.00081 -0.00567 1.71492 A34 1.84102 0.00190 0.00579 0.00498 0.01076 1.85179 D1 -0.00031 -0.00003 0.00050 -0.00035 0.00015 -0.00015 D2 3.14019 0.00002 0.00010 -0.00052 -0.00044 3.13975 D3 -3.14081 -0.00004 0.00046 -0.00023 0.00024 -3.14057 D4 -0.00032 0.00001 0.00006 -0.00041 -0.00035 -0.00067 D5 -0.00259 -0.00003 0.00006 0.00007 0.00013 -0.00246 D6 -3.14132 0.00000 -0.00032 -0.00010 -0.00042 3.14144 D7 3.13791 -0.00002 0.00009 -0.00005 0.00005 3.13796 D8 -0.00081 0.00001 -0.00028 -0.00022 -0.00051 -0.00132 D9 0.00746 0.00006 -0.00033 -0.00008 -0.00043 0.00703 D10 3.13274 0.00004 0.00058 -0.00120 -0.00065 3.13210 D11 -3.13304 0.00002 0.00007 0.00010 0.00017 -3.13287 D12 -0.00775 0.00000 0.00098 -0.00102 -0.00005 -0.00781 D13 -0.01152 -0.00004 -0.00039 0.00077 0.00040 -0.01112 D14 -3.13412 -0.00025 0.00513 -0.00076 0.00439 -3.12973 D15 -3.13546 -0.00004 -0.00143 0.00196 0.00056 -3.13490 D16 0.02512 -0.00024 0.00409 0.00043 0.00455 0.02968 D17 2.90534 -0.00033 -0.01888 0.00279 -0.01603 2.88931 D18 -1.24311 -0.00013 -0.02135 0.00259 -0.01878 -1.26189 D19 0.88971 -0.00005 -0.01817 0.00220 -0.01592 0.87380 D20 -0.25338 -0.00034 -0.01789 0.00163 -0.01621 -0.26959 D21 1.88135 -0.00014 -0.02036 0.00142 -0.01897 1.86239 D22 -2.26901 -0.00006 -0.01718 0.00104 -0.01610 -2.28511 D23 0.00877 -0.00001 0.00094 -0.00106 -0.00013 0.00864 D24 -3.13846 -0.00003 0.00040 -0.00049 -0.00009 -3.13855 D25 3.13257 0.00018 -0.00425 0.00036 -0.00393 3.12864 D26 -0.01465 0.00016 -0.00480 0.00094 -0.00389 -0.01854 D27 1.79750 0.00011 -0.00440 0.00039 -0.00401 1.79348 D28 -2.42529 -0.00039 -0.00636 -0.00625 -0.01260 -2.43789 D29 -0.31552 0.00011 -0.00167 0.00036 -0.00127 -0.31679 D30 -1.32542 -0.00009 0.00103 -0.00111 -0.00007 -1.32550 D31 0.73497 -0.00059 -0.00093 -0.00775 -0.00866 0.72631 D32 2.84475 -0.00009 0.00376 -0.00114 0.00267 2.84742 D33 -0.00167 0.00004 -0.00078 0.00064 -0.00015 -0.00181 D34 3.13706 0.00002 -0.00040 0.00081 0.00041 3.13747 D35 -3.13763 0.00006 -0.00024 0.00007 -0.00019 -3.13781 D36 0.00110 0.00004 0.00014 0.00023 0.00037 0.00146 D37 0.84914 0.00019 0.02977 -0.00549 0.02422 0.87336 D38 -1.31444 0.00020 0.03175 -0.00487 0.02690 -1.28753 D39 2.96021 0.00005 0.03129 -0.00513 0.02614 2.98634 D40 0.91581 0.00113 -0.02234 0.01095 -0.01137 0.90444 D41 -1.01408 -0.00047 -0.02525 0.00606 -0.01911 -1.03318 D42 0.70363 -0.00029 0.01048 -0.00370 0.00670 0.71033 D43 -1.31442 0.00101 0.01289 -0.00170 0.01119 -1.30323 D44 -1.43082 -0.00078 0.01672 -0.00402 0.01266 -1.41816 D45 2.83432 0.00052 0.01913 -0.00202 0.01715 2.85147 D46 2.84718 -0.00025 0.01373 -0.00066 0.01305 2.86022 D47 0.82913 0.00105 0.01614 0.00134 0.01753 0.84666 Item Value Threshold Converged? Maximum Force 0.005284 0.000450 NO RMS Force 0.000926 0.000300 NO Maximum Displacement 0.037830 0.001800 NO RMS Displacement 0.008127 0.001200 NO Predicted change in Energy=-9.770709D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.473311 0.392031 -0.874152 2 6 0 -1.081312 0.414103 -0.910573 3 6 0 -0.378269 1.633870 -0.905357 4 6 0 -1.088362 2.841972 -0.854382 5 6 0 -2.498234 2.808755 -0.822938 6 6 0 -3.185021 1.597468 -0.831576 7 1 0 -3.005308 -0.557132 -0.877652 8 1 0 -0.531084 -0.525917 -0.941901 9 1 0 -3.057031 3.742308 -0.786200 10 1 0 -4.273220 1.587455 -0.803102 11 8 0 1.776407 2.772658 -1.252981 12 8 0 1.396213 3.935778 1.039479 13 6 0 1.121495 1.544151 -0.934040 14 6 0 -0.435023 4.179541 -0.859575 15 1 0 -0.522397 4.631380 -1.866559 16 1 0 -0.944845 4.865239 -0.154366 17 1 0 1.516821 1.190621 0.043380 18 1 0 1.482000 0.870005 -1.741908 19 16 0 1.343125 4.149197 -0.414805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392650 0.000000 3 C 2.435639 1.407881 0.000000 4 C 2.814371 2.428530 1.402263 0.000000 5 C 2.417395 2.783830 2.425160 1.410614 0.000000 6 C 1.400508 2.414992 2.807958 2.438297 1.392467 7 H 1.088092 2.155492 3.420905 3.902452 3.404308 8 H 2.149294 1.089665 2.165495 3.414806 3.873483 9 H 3.401885 3.872452 3.411082 2.165851 1.088634 10 H 2.161888 3.402438 3.896570 3.423414 2.154656 11 O 4.885795 3.721100 2.461769 2.893196 4.296371 12 O 5.585099 4.726841 3.497135 3.310020 4.461558 13 C 3.775394 2.475867 1.502719 2.564011 3.835884 14 C 4.301170 3.820839 2.546715 1.488613 2.477345 15 H 4.771060 4.360243 3.151150 2.132322 2.883581 16 H 4.781620 4.516978 3.365523 2.145747 2.662543 17 H 4.171422 2.874596 2.165165 3.212463 4.414696 18 H 4.077492 2.733044 2.178050 3.359035 4.521672 19 S 5.375172 4.480470 3.087185 2.795388 4.088937 6 7 8 9 10 6 C 0.000000 7 H 2.162573 0.000000 8 H 3.400636 2.475255 0.000000 9 H 2.149134 4.300724 4.962096 0.000000 10 H 1.088617 2.492471 4.299906 2.474428 0.000000 11 O 5.116095 5.838936 4.037559 4.951790 6.181026 12 O 5.473230 6.575334 5.248530 4.816836 6.407199 13 C 4.308065 4.631315 2.648823 4.723752 5.396478 14 C 3.772317 5.389134 4.707159 2.659226 4.631831 15 H 4.167178 5.836389 5.239540 2.895167 4.946219 16 H 4.019369 5.845576 5.464062 2.474170 4.716228 17 H 4.799833 4.934835 2.848016 5.302776 5.865031 18 H 4.810300 4.787441 2.577036 5.455850 5.875257 19 S 5.214320 6.424378 5.064305 4.434509 6.185195 11 12 13 14 15 11 O 0.000000 12 O 2.598608 0.000000 13 C 1.428237 3.112896 0.000000 14 C 2.650379 2.649387 3.061629 0.000000 15 H 3.019243 3.551054 3.619800 1.107163 0.000000 16 H 3.604312 2.787421 3.988393 1.107890 1.778977 17 H 2.061742 2.922781 1.112032 3.682210 4.432280 18 H 1.986407 4.140342 1.112244 3.925113 4.263928 19 S 1.668871 1.470818 2.665518 1.833181 2.412523 16 17 18 19 16 H 0.000000 17 H 4.427384 0.000000 18 H 4.936776 1.814182 0.000000 19 S 2.411504 2.998879 3.540281 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 3.077763 0.523963 0.260238 2 6 0 1.934941 1.314771 0.170486 3 6 0 0.674037 0.736591 -0.070260 4 6 0 0.566089 -0.654185 -0.213199 5 6 0 1.730428 -1.445695 -0.125681 6 6 0 2.973755 -0.864528 0.109583 7 1 0 4.046567 0.982511 0.447583 8 1 0 2.019693 2.394543 0.289981 9 1 0 1.655583 -2.525890 -0.238382 10 1 0 3.863082 -1.488583 0.178438 11 8 0 -1.678082 1.107039 -0.695249 12 8 0 -2.328801 -0.342292 1.361148 13 6 0 -0.494759 1.678797 -0.136053 14 6 0 -0.719223 -1.354737 -0.483700 15 1 0 -0.768042 -1.641345 -1.552008 16 1 0 -0.783628 -2.291891 0.103681 17 1 0 -0.748503 2.067759 0.874362 18 1 0 -0.301385 2.533464 -0.821061 19 16 0 -2.211655 -0.359900 -0.104892 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1738017 0.7280950 0.6069945 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6788953184 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\endo pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001996 0.000217 0.000031 Ang= 0.23 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) = -0.777348300770E-01 A.U. after 16 cycles NFock= 15 Conv=0.45D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000146371 -0.000104486 0.000026929 2 6 -0.000095912 0.000262585 0.000121870 3 6 -0.000515699 -0.001945030 -0.000362126 4 6 -0.001483411 0.000238495 -0.000265776 5 6 0.000018414 -0.000305373 0.000387065 6 6 0.000026050 0.000258391 0.000021025 7 1 -0.000139453 -0.000024212 -0.000019774 8 1 0.000172401 0.000007906 -0.000032765 9 1 -0.000008472 0.000170996 -0.000014148 10 1 -0.000126477 -0.000103083 -0.000013208 11 8 0.001502798 -0.003720243 -0.001299266 12 8 0.000559409 -0.000543913 -0.005861110 13 6 0.001262472 -0.000311400 0.000092961 14 6 0.003541828 -0.000338522 0.001053645 15 1 0.000265373 0.000702507 -0.000237398 16 1 -0.000670654 0.000634595 -0.000217979 17 1 -0.000258031 -0.000013187 -0.000144747 18 1 -0.000177819 0.000289900 0.000378266 19 16 -0.004019187 0.004844075 0.006386536 ------------------------------------------------------------------- Cartesian Forces: Max 0.006386536 RMS 0.001662505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005696105 RMS 0.000838409 Search for a local minimum. Step number 15 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 DE= -1.36D-04 DEPred=-9.77D-05 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 8.06D-02 DXNew= 3.4529D+00 2.4174D-01 Trust test= 1.39D+00 RLast= 8.06D-02 DXMaxT set to 2.05D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00489 0.01822 0.01905 0.02011 0.02031 Eigenvalues --- 0.02123 0.02147 0.02154 0.02237 0.02296 Eigenvalues --- 0.03429 0.05269 0.06676 0.07718 0.07955 Eigenvalues --- 0.09094 0.11648 0.12391 0.12777 0.14627 Eigenvalues --- 0.15988 0.16000 0.16006 0.16214 0.17139 Eigenvalues --- 0.20277 0.22002 0.22664 0.24413 0.24707 Eigenvalues --- 0.27221 0.33656 0.33685 0.33691 0.33726 Eigenvalues --- 0.35104 0.37144 0.37258 0.37302 0.38362 Eigenvalues --- 0.39741 0.40025 0.41689 0.43012 0.45846 Eigenvalues --- 0.48462 0.52793 0.55483 0.59606 1.20862 Eigenvalues --- 1.25087 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-7.83816656D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.23469 -1.83159 0.59690 Iteration 1 RMS(Cart)= 0.00528147 RMS(Int)= 0.00005963 Iteration 2 RMS(Cart)= 0.00002721 RMS(Int)= 0.00005331 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63173 0.00010 -0.00060 0.00177 0.00117 2.63289 R2 2.64658 0.00022 -0.00172 0.00220 0.00047 2.64704 R3 2.05620 0.00009 -0.00020 0.00052 0.00031 2.05651 R4 2.66051 -0.00028 -0.00177 0.00105 -0.00071 2.65980 R5 2.05917 0.00008 -0.00037 0.00051 0.00014 2.05931 R6 2.64989 0.00154 0.00022 0.00262 0.00283 2.65272 R7 2.83973 0.00104 0.00084 0.00109 0.00195 2.84168 R8 2.66567 0.00000 -0.00177 0.00124 -0.00053 2.66515 R9 2.81307 0.00169 0.00227 0.00069 0.00292 2.81599 R10 2.63138 0.00003 -0.00060 0.00169 0.00108 2.63246 R11 2.05722 0.00015 -0.00040 0.00059 0.00019 2.05741 R12 2.05719 0.00013 -0.00016 0.00055 0.00039 2.05758 R13 2.69898 0.00032 0.00182 -0.00061 0.00126 2.70024 R14 3.15371 0.00403 0.00026 0.00353 0.00381 3.15752 R15 2.77944 -0.00570 -0.00193 -0.00241 -0.00434 2.77510 R16 2.10144 -0.00021 0.00042 -0.00047 -0.00005 2.10139 R17 2.10184 -0.00051 -0.00064 -0.00081 -0.00145 2.10039 R18 2.09224 0.00048 0.00309 0.00043 0.00353 2.09576 R19 2.09361 0.00056 0.00203 0.00017 0.00220 2.09581 R20 3.46421 -0.00224 -0.01469 -0.00139 -0.01610 3.44811 A1 2.08874 0.00010 0.00016 0.00005 0.00020 2.08895 A2 2.09721 0.00006 0.00016 -0.00002 0.00014 2.09735 A3 2.09723 -0.00016 -0.00032 -0.00002 -0.00034 2.09689 A4 2.10920 0.00000 -0.00029 -0.00010 -0.00037 2.10883 A5 2.08495 0.00016 0.00055 0.00022 0.00076 2.08570 A6 2.08904 -0.00016 -0.00026 -0.00012 -0.00039 2.08865 A7 2.08712 -0.00001 0.00012 0.00009 0.00018 2.08730 A8 2.03374 0.00035 0.00207 0.00072 0.00270 2.03643 A9 2.16220 -0.00034 -0.00220 -0.00085 -0.00294 2.15926 A10 2.07904 -0.00026 0.00003 0.00005 0.00009 2.07913 A11 2.15525 0.00022 -0.00130 -0.00038 -0.00162 2.15363 A12 2.04868 0.00004 0.00125 0.00036 0.00156 2.05024 A13 2.10982 0.00005 -0.00033 -0.00009 -0.00042 2.10941 A14 2.08701 -0.00011 0.00017 0.00009 0.00026 2.08727 A15 2.08634 0.00006 0.00016 0.00000 0.00016 2.08650 A16 2.09240 0.00011 0.00033 0.00001 0.00034 2.09273 A17 2.09539 -0.00016 -0.00037 0.00002 -0.00035 2.09504 A18 2.09539 0.00005 0.00004 -0.00003 0.00002 2.09541 A19 2.06949 -0.00005 0.00106 -0.00332 -0.00194 2.06755 A20 1.99385 -0.00020 -0.00195 -0.00062 -0.00236 1.99149 A21 1.93585 -0.00018 -0.00039 -0.00055 -0.00096 1.93490 A22 1.95362 0.00008 0.00121 0.00092 0.00206 1.95568 A23 1.88254 0.00041 0.00046 0.00043 0.00083 1.88338 A24 1.78291 -0.00011 0.00077 -0.00085 -0.00017 1.78274 A25 1.90763 0.00003 -0.00001 0.00072 0.00074 1.90837 A26 1.91265 0.00048 -0.00271 0.00094 -0.00177 1.91087 A27 1.93043 -0.00034 -0.00214 0.00002 -0.00220 1.92823 A28 1.99325 0.00039 0.00455 -0.00020 0.00439 1.99764 A29 1.86506 -0.00032 -0.00477 -0.00183 -0.00659 1.85847 A30 1.87966 -0.00052 -0.00155 -0.00093 -0.00247 1.87719 A31 1.87776 0.00025 0.00612 0.00186 0.00795 1.88571 A32 1.94716 -0.00160 -0.00477 -0.00286 -0.00768 1.93948 A33 1.71492 0.00012 -0.00121 -0.00037 -0.00137 1.71356 A34 1.85179 0.00098 0.00795 0.00005 0.00800 1.85978 D1 -0.00015 -0.00004 -0.00027 -0.00059 -0.00087 -0.00102 D2 3.13975 0.00000 -0.00063 -0.00043 -0.00106 3.13869 D3 -3.14057 -0.00004 -0.00013 -0.00030 -0.00043 -3.14101 D4 -0.00067 0.00000 -0.00049 -0.00014 -0.00062 -0.00129 D5 -0.00246 -0.00002 0.00011 0.00085 0.00095 -0.00151 D6 3.14144 0.00001 -0.00022 0.00095 0.00073 -3.14101 D7 3.13796 -0.00002 -0.00003 0.00055 0.00052 3.13848 D8 -0.00132 0.00002 -0.00036 0.00066 0.00030 -0.00102 D9 0.00703 0.00007 -0.00022 -0.00075 -0.00096 0.00607 D10 3.13210 -0.00002 -0.00133 -0.00338 -0.00471 3.12739 D11 -3.13287 0.00002 0.00014 -0.00091 -0.00077 -3.13364 D12 -0.00781 -0.00006 -0.00097 -0.00354 -0.00451 -0.01232 D13 -0.01112 -0.00003 0.00085 0.00181 0.00265 -0.00847 D14 -3.12973 -0.00027 0.00068 0.00030 0.00097 -3.12876 D15 -3.13490 0.00005 0.00202 0.00463 0.00662 -3.12828 D16 0.02968 -0.00019 0.00184 0.00312 0.00494 0.03461 D17 2.88931 -0.00030 -0.00236 -0.00419 -0.00660 2.88272 D18 -1.26189 -0.00004 -0.00347 -0.00451 -0.00796 -1.26986 D19 0.87380 -0.00008 -0.00287 -0.00333 -0.00624 0.86756 D20 -0.26959 -0.00039 -0.00350 -0.00694 -0.01047 -0.28006 D21 1.86239 -0.00013 -0.00462 -0.00726 -0.01184 1.85055 D22 -2.28511 -0.00016 -0.00401 -0.00607 -0.01012 -2.29522 D23 0.00864 -0.00003 -0.00103 -0.00157 -0.00260 0.00604 D24 -3.13855 -0.00004 -0.00047 -0.00132 -0.00180 -3.14035 D25 3.12864 0.00020 -0.00092 -0.00016 -0.00106 3.12759 D26 -0.01854 0.00018 -0.00037 0.00009 -0.00026 -0.01880 D27 1.79348 0.00007 -0.00090 -0.00175 -0.00265 1.79084 D28 -2.43789 -0.00023 -0.00968 -0.00341 -0.01308 -2.45097 D29 -0.31679 0.00012 -0.00003 -0.00110 -0.00115 -0.31794 D30 -1.32550 -0.00016 -0.00104 -0.00323 -0.00428 -1.32978 D31 0.72631 -0.00047 -0.00983 -0.00489 -0.01471 0.71160 D32 2.84742 -0.00011 -0.00018 -0.00258 -0.00279 2.84463 D33 -0.00181 0.00005 0.00054 0.00024 0.00078 -0.00103 D34 3.13747 0.00002 0.00087 0.00013 0.00100 3.13847 D35 -3.13781 0.00007 -0.00001 -0.00002 -0.00001 -3.13783 D36 0.00146 0.00004 0.00032 -0.00012 0.00021 0.00167 D37 0.87336 -0.00010 0.00242 0.00713 0.00961 0.88297 D38 -1.28753 -0.00004 0.00390 0.00795 0.01184 -1.27569 D39 2.98634 -0.00018 0.00337 0.00736 0.01077 2.99711 D40 0.90444 0.00062 0.00659 -0.00604 0.00055 0.90499 D41 -1.03318 -0.00004 -0.00027 -0.00504 -0.00538 -1.03856 D42 0.71033 -0.00042 -0.00140 0.00203 0.00067 0.71100 D43 -1.30323 0.00097 0.00191 0.00526 0.00715 -1.29609 D44 -1.41816 -0.00091 0.00020 0.00164 0.00186 -1.41630 D45 2.85147 0.00048 0.00351 0.00486 0.00834 2.85980 D46 2.86022 -0.00040 0.00343 0.00330 0.00680 2.86702 D47 0.84666 0.00099 0.00674 0.00653 0.01328 0.85994 Item Value Threshold Converged? Maximum Force 0.005696 0.000450 NO RMS Force 0.000838 0.000300 NO Maximum Displacement 0.017996 0.001800 NO RMS Displacement 0.005287 0.001200 NO Predicted change in Energy=-5.013338D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.474787 0.391365 -0.876988 2 6 0 -1.082185 0.412336 -0.914572 3 6 0 -0.378731 1.631420 -0.907182 4 6 0 -1.088768 2.841197 -0.853972 5 6 0 -2.498307 2.808902 -0.819291 6 6 0 -3.185768 1.597357 -0.830005 7 1 0 -3.007823 -0.557396 -0.882583 8 1 0 -0.532038 -0.527732 -0.948332 9 1 0 -3.056653 3.742701 -0.779141 10 1 0 -4.274135 1.587590 -0.799931 11 8 0 1.772659 2.774892 -1.256600 12 8 0 1.404313 3.930002 1.034047 13 6 0 1.122342 1.544920 -0.930980 14 6 0 -0.431741 4.178683 -0.858110 15 1 0 -0.517720 4.629951 -1.867521 16 1 0 -0.949770 4.867639 -0.160267 17 1 0 1.514738 1.200068 0.050683 18 1 0 1.488649 0.867458 -1.732385 19 16 0 1.338370 4.152131 -0.416080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393267 0.000000 3 C 2.435590 1.407504 0.000000 4 C 2.814828 2.429626 1.403761 0.000000 5 C 2.418339 2.785320 2.426271 1.410335 0.000000 6 C 1.400756 2.415882 2.808304 2.438262 1.393039 7 H 1.088259 2.156266 3.421059 3.903079 3.405228 8 H 2.150373 1.089738 2.164979 3.415923 3.875047 9 H 3.402880 3.874041 3.412502 2.165844 1.088735 10 H 2.162069 3.403367 3.897126 3.423597 2.155352 11 O 4.885295 3.721396 2.461321 2.890376 4.293430 12 O 5.587613 4.727976 3.497298 3.311429 4.463425 13 C 3.777955 2.478499 1.503752 2.564229 3.836564 14 C 4.303274 3.822517 2.548287 1.490158 2.479617 15 H 4.772512 4.360620 3.151628 2.133780 2.887512 16 H 4.782927 4.520645 3.370027 2.146396 2.659075 17 H 4.175032 2.880321 2.165363 3.207795 4.410185 18 H 4.082547 2.735899 2.179840 3.363083 4.527555 19 S 5.375497 4.482594 3.089272 2.793080 4.084964 6 7 8 9 10 6 C 0.000000 7 H 2.162728 0.000000 8 H 3.401806 2.476835 0.000000 9 H 2.149827 4.301618 4.963759 0.000000 10 H 1.088826 2.492256 4.301150 2.475318 0.000000 11 O 5.114154 5.839267 4.039057 4.948422 6.179155 12 O 5.475834 6.578537 5.248873 4.819019 6.410549 13 C 4.309612 4.634689 2.652012 4.724118 5.398237 14 C 3.774745 5.391405 4.708348 2.662044 4.634775 15 H 4.170317 5.837747 5.238970 2.901373 4.950390 16 H 4.017833 5.847079 5.468599 2.467275 4.713735 17 H 4.798771 4.940974 2.858779 5.296339 5.863853 18 H 4.816348 4.792769 2.577687 5.462184 5.881984 19 S 5.212104 6.425470 5.067824 4.428958 6.182591 11 12 13 14 15 11 O 0.000000 12 O 2.591722 0.000000 13 C 1.428905 3.103136 0.000000 14 C 2.643634 2.648244 3.058952 0.000000 15 H 3.010034 3.550103 3.617226 1.109029 0.000000 16 H 3.604602 2.801295 3.991003 1.109054 1.777042 17 H 2.062906 2.903745 1.112007 3.672442 4.424306 18 H 1.986287 4.127884 1.111478 3.926380 4.266161 19 S 1.670889 1.468522 2.666334 1.824661 2.404176 16 17 18 19 16 H 0.000000 17 H 4.423729 0.000000 18 H 4.941547 1.814012 0.000000 19 S 2.411011 2.993936 3.541796 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 3.079432 0.523241 0.257033 2 6 0 1.937109 1.315746 0.166328 3 6 0 0.675696 0.738353 -0.071416 4 6 0 0.565970 -0.654062 -0.211711 5 6 0 1.728870 -1.446855 -0.121210 6 6 0 2.973437 -0.865879 0.111334 7 1 0 4.049347 0.980921 0.441695 8 1 0 2.022662 2.395853 0.282860 9 1 0 1.652684 -2.527454 -0.230038 10 1 0 3.862378 -1.490677 0.181719 11 8 0 -1.676256 1.103776 -0.698226 12 8 0 -2.331586 -0.330764 1.358387 13 6 0 -0.496358 1.678436 -0.133091 14 6 0 -0.722761 -1.352284 -0.480465 15 1 0 -0.772555 -1.637849 -1.550940 16 1 0 -0.781411 -2.295551 0.099887 17 1 0 -0.752676 2.058766 0.879930 18 1 0 -0.306688 2.537898 -0.811865 19 16 0 -2.209960 -0.364136 -0.104709 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1764470 0.7281234 0.6069680 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7044092665 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\endo pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000926 0.000044 0.000155 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778485614006E-01 A.U. after 15 cycles NFock= 14 Conv=0.91D-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 0.000178747 0.000312465 0.000036437 2 6 -0.000213761 0.000516167 0.000092866 3 6 -0.000528172 -0.000978988 -0.000193659 4 6 -0.000720792 -0.000148063 -0.000099192 5 6 0.000227818 -0.000503772 0.000213253 6 6 0.000364042 0.000034490 -0.000007860 7 1 -0.000043258 0.000064206 -0.000019530 8 1 0.000068089 0.000029403 -0.000032332 9 1 0.000007436 0.000065895 -0.000016143 10 1 0.000016120 -0.000068013 0.000001271 11 8 0.001385850 -0.004116640 -0.001381630 12 8 0.000304496 -0.000604526 -0.003620803 13 6 0.000738204 0.000412492 0.000119033 14 6 0.000057851 -0.000268941 -0.000005124 15 1 0.000154696 0.000313469 0.000085427 16 1 -0.000213130 0.000296402 -0.000204855 17 1 -0.000243050 -0.000014997 -0.000176848 18 1 -0.000213914 0.000128646 0.000213985 19 16 -0.001327273 0.004530306 0.004995702 ------------------------------------------------------------------- Cartesian Forces: Max 0.004995702 RMS 0.001226038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003924321 RMS 0.000587677 Search for a local minimum. Step number 16 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 DE= -1.14D-04 DEPred=-5.01D-05 R= 2.27D+00 TightC=F SS= 1.41D+00 RLast= 4.92D-02 DXNew= 3.4529D+00 1.4766D-01 Trust test= 2.27D+00 RLast= 4.92D-02 DXMaxT set to 2.05D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00443 0.01814 0.01848 0.02005 0.02023 Eigenvalues --- 0.02122 0.02138 0.02154 0.02223 0.02296 Eigenvalues --- 0.03423 0.04988 0.06487 0.07530 0.07962 Eigenvalues --- 0.09078 0.11870 0.12434 0.12744 0.14235 Eigenvalues --- 0.15691 0.16000 0.16011 0.16086 0.16273 Eigenvalues --- 0.20310 0.22001 0.22653 0.24245 0.24707 Eigenvalues --- 0.27329 0.33656 0.33682 0.33687 0.33760 Eigenvalues --- 0.36294 0.37153 0.37239 0.37317 0.39149 Eigenvalues --- 0.39712 0.40011 0.42487 0.43395 0.46759 Eigenvalues --- 0.48463 0.53893 0.55168 0.62153 0.78866 Eigenvalues --- 1.22174 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-4.90598731D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.71865 -0.49695 -0.55134 0.32964 Iteration 1 RMS(Cart)= 0.00572337 RMS(Int)= 0.00004757 Iteration 2 RMS(Cart)= 0.00002861 RMS(Int)= 0.00003849 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63289 -0.00036 0.00042 -0.00022 0.00020 2.63309 R2 2.64704 -0.00045 -0.00020 -0.00102 -0.00123 2.64582 R3 2.05651 -0.00003 0.00016 -0.00018 -0.00002 2.05650 R4 2.65980 -0.00057 -0.00111 -0.00076 -0.00186 2.65794 R5 2.05931 0.00001 0.00011 -0.00006 0.00005 2.05935 R6 2.65272 0.00042 0.00189 -0.00034 0.00153 2.65426 R7 2.84168 0.00043 0.00179 0.00031 0.00211 2.84379 R8 2.66515 -0.00038 -0.00084 -0.00086 -0.00170 2.66345 R9 2.81599 0.00066 0.00231 0.00008 0.00236 2.81835 R10 2.63246 -0.00039 0.00036 -0.00021 0.00014 2.63260 R11 2.05741 0.00005 0.00020 -0.00009 0.00012 2.05753 R12 2.05758 -0.00002 0.00025 -0.00019 0.00006 2.05764 R13 2.70024 -0.00031 0.00090 -0.00035 0.00058 2.70082 R14 3.15752 0.00392 0.00435 0.00478 0.00915 3.16667 R15 2.77510 -0.00347 -0.00493 -0.00054 -0.00547 2.76964 R16 2.10139 -0.00024 -0.00022 -0.00012 -0.00034 2.10105 R17 2.10039 -0.00030 -0.00123 -0.00020 -0.00144 2.09895 R18 2.09576 0.00004 0.00256 -0.00008 0.00247 2.09823 R19 2.09581 0.00015 0.00192 -0.00029 0.00164 2.09744 R20 3.44811 0.00024 -0.01088 0.00159 -0.00930 3.43881 A1 2.08895 0.00004 0.00008 -0.00004 0.00004 2.08899 A2 2.09735 0.00005 0.00039 0.00000 0.00039 2.09774 A3 2.09689 -0.00009 -0.00048 0.00004 -0.00043 2.09645 A4 2.10883 0.00008 -0.00009 -0.00001 -0.00008 2.10874 A5 2.08570 0.00003 0.00071 -0.00016 0.00054 2.08625 A6 2.08865 -0.00012 -0.00062 0.00016 -0.00046 2.08819 A7 2.08730 -0.00007 0.00009 0.00006 0.00013 2.08743 A8 2.03643 -0.00006 0.00151 0.00058 0.00202 2.03845 A9 2.15926 0.00013 -0.00165 -0.00068 -0.00226 2.15700 A10 2.07913 -0.00018 -0.00015 -0.00011 -0.00026 2.07887 A11 2.15363 0.00032 -0.00058 -0.00008 -0.00061 2.15302 A12 2.05024 -0.00013 0.00077 0.00018 0.00092 2.05115 A13 2.10941 0.00009 -0.00008 0.00008 0.00001 2.10942 A14 2.08727 -0.00009 -0.00009 0.00011 0.00001 2.08728 A15 2.08650 0.00000 0.00017 -0.00019 -0.00002 2.08648 A16 2.09273 0.00004 0.00017 0.00002 0.00018 2.09292 A17 2.09504 -0.00009 -0.00049 0.00000 -0.00048 2.09456 A18 2.09541 0.00005 0.00032 -0.00002 0.00030 2.09571 A19 2.06755 -0.00037 0.00144 -0.00593 -0.00426 2.06330 A20 1.99149 0.00013 0.00010 -0.00177 -0.00153 1.98997 A21 1.93490 -0.00023 -0.00121 -0.00078 -0.00200 1.93290 A22 1.95568 -0.00009 0.00048 0.00033 0.00076 1.95644 A23 1.88338 0.00028 0.00039 0.00174 0.00211 1.88548 A24 1.78274 -0.00012 -0.00023 0.00041 0.00011 1.78285 A25 1.90837 0.00007 0.00059 0.00027 0.00087 1.90924 A26 1.91087 0.00039 0.00021 0.00027 0.00048 1.91136 A27 1.92823 -0.00011 -0.00213 0.00091 -0.00129 1.92694 A28 1.99764 -0.00001 0.00367 -0.00093 0.00276 2.00040 A29 1.85847 -0.00021 -0.00596 -0.00049 -0.00644 1.85203 A30 1.87719 -0.00020 -0.00229 -0.00016 -0.00244 1.87475 A31 1.88571 0.00012 0.00583 0.00040 0.00620 1.89191 A32 1.93948 -0.00116 -0.00580 -0.00316 -0.00899 1.93049 A33 1.71356 -0.00012 0.00096 -0.00306 -0.00195 1.71160 A34 1.85978 0.00052 0.00518 0.00142 0.00659 1.86638 D1 -0.00102 -0.00003 -0.00084 -0.00010 -0.00095 -0.00197 D2 3.13869 0.00001 -0.00091 -0.00004 -0.00095 3.13775 D3 -3.14101 -0.00004 -0.00049 -0.00023 -0.00073 3.14145 D4 -0.00129 0.00001 -0.00056 -0.00017 -0.00073 -0.00202 D5 -0.00151 -0.00002 0.00069 0.00072 0.00140 -0.00011 D6 -3.14101 0.00001 0.00060 0.00057 0.00117 -3.13984 D7 3.13848 -0.00001 0.00034 0.00085 0.00118 3.13966 D8 -0.00102 0.00002 0.00025 0.00071 0.00096 -0.00007 D9 0.00607 0.00005 -0.00062 -0.00101 -0.00161 0.00445 D10 3.12739 -0.00001 -0.00382 -0.00298 -0.00680 3.12059 D11 -3.13364 0.00001 -0.00055 -0.00107 -0.00162 -3.13526 D12 -0.01232 -0.00005 -0.00376 -0.00305 -0.00681 -0.01912 D13 -0.00847 -0.00003 0.00219 0.00148 0.00366 -0.00480 D14 -3.12876 -0.00021 -0.00094 0.00213 0.00118 -3.12758 D15 -3.12828 0.00003 0.00561 0.00359 0.00917 -3.11912 D16 0.03461 -0.00015 0.00247 0.00424 0.00668 0.04129 D17 2.88272 -0.00027 0.00134 -0.00883 -0.00754 2.87518 D18 -1.26986 0.00001 0.00100 -0.00843 -0.00741 -1.27727 D19 0.86756 -0.00014 0.00126 -0.00842 -0.00719 0.86037 D20 -0.28006 -0.00033 -0.00200 -0.01089 -0.01292 -0.29298 D21 1.85055 -0.00006 -0.00233 -0.01048 -0.01280 1.83775 D22 -2.29522 -0.00020 -0.00208 -0.01047 -0.01258 -2.30780 D23 0.00604 -0.00001 -0.00237 -0.00088 -0.00325 0.00279 D24 -3.14035 -0.00003 -0.00151 -0.00053 -0.00205 3.14079 D25 3.12759 0.00017 0.00054 -0.00149 -0.00093 3.12666 D26 -0.01880 0.00014 0.00140 -0.00115 0.00028 -0.01852 D27 1.79084 0.00006 -0.00055 -0.00291 -0.00345 1.78739 D28 -2.45097 -0.00002 -0.00895 -0.00281 -0.01175 -2.46272 D29 -0.31794 0.00004 -0.00026 -0.00226 -0.00254 -0.32048 D30 -1.32978 -0.00012 -0.00362 -0.00226 -0.00589 -1.33567 D31 0.71160 -0.00020 -0.01202 -0.00217 -0.01418 0.69741 D32 2.84463 -0.00013 -0.00333 -0.00162 -0.00498 2.83965 D33 -0.00103 0.00003 0.00093 -0.00023 0.00071 -0.00032 D34 3.13847 0.00000 0.00102 -0.00008 0.00093 3.13940 D35 -3.13783 0.00006 0.00007 -0.00057 -0.00049 -3.13832 D36 0.00167 0.00003 0.00016 -0.00043 -0.00027 0.00140 D37 0.88297 -0.00011 -0.00291 0.01412 0.01125 0.89422 D38 -1.27569 -0.00010 -0.00172 0.01503 0.01330 -1.26239 D39 2.99711 -0.00022 -0.00243 0.01386 0.01145 3.00856 D40 0.90499 0.00035 0.00926 -0.01162 -0.00237 0.90262 D41 -1.03856 0.00018 0.00477 -0.01080 -0.00606 -1.04463 D42 0.71100 -0.00032 -0.00338 0.00504 0.00170 0.71270 D43 -1.29609 0.00083 0.00104 0.00926 0.01029 -1.28580 D44 -1.41630 -0.00066 -0.00438 0.00543 0.00107 -1.41523 D45 2.85980 0.00049 0.00004 0.00964 0.00965 2.86945 D46 2.86702 -0.00037 0.00078 0.00588 0.00671 2.87373 D47 0.85994 0.00078 0.00520 0.01009 0.01530 0.87524 Item Value Threshold Converged? Maximum Force 0.003924 0.000450 NO RMS Force 0.000588 0.000300 NO Maximum Displacement 0.021323 0.001800 NO RMS Displacement 0.005727 0.001200 NO Predicted change in Energy=-4.730770D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.475361 0.391449 -0.879630 2 6 0 -1.082709 0.411938 -0.919411 3 6 0 -0.379330 1.629916 -0.910146 4 6 0 -1.089196 2.840635 -0.854739 5 6 0 -2.497715 2.808461 -0.815332 6 6 0 -3.185448 1.596998 -0.827391 7 1 0 -3.009190 -0.556842 -0.887379 8 1 0 -0.532485 -0.527992 -0.956393 9 1 0 -3.055850 3.742293 -0.771533 10 1 0 -4.273761 1.587010 -0.794488 11 8 0 1.770725 2.775378 -1.261137 12 8 0 1.410012 3.920848 1.028595 13 6 0 1.123089 1.545810 -0.927412 14 6 0 -0.430237 4.178564 -0.858308 15 1 0 -0.513715 4.630394 -1.869113 16 1 0 -0.955359 4.870424 -0.167296 17 1 0 1.510108 1.209741 0.059217 18 1 0 1.494241 0.863169 -1.721101 19 16 0 1.334828 4.155290 -0.416208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393371 0.000000 3 C 2.434765 1.406520 0.000000 4 C 2.814354 2.429567 1.404572 0.000000 5 C 2.417970 2.785031 2.426008 1.409437 0.000000 6 C 1.400108 2.415440 2.807532 2.437551 1.393113 7 H 1.088250 2.156593 3.420321 3.902601 3.404711 8 H 2.150821 1.089762 2.163830 3.415832 3.874783 9 H 3.402471 3.873812 3.412494 2.165095 1.088796 10 H 2.161216 3.402825 3.896385 3.422961 2.155625 11 O 4.884456 3.720848 2.461303 2.889389 4.291785 12 O 5.585168 4.724493 3.494113 3.310566 4.461815 13 C 3.779375 2.480175 1.504869 2.564383 3.836283 14 C 4.304094 3.823209 2.549683 1.491406 2.480624 15 H 4.774493 4.361314 3.152863 2.136204 2.892430 16 H 4.783205 4.523273 3.374097 2.147216 2.655279 17 H 4.175524 2.883904 2.164761 3.201799 4.402657 18 H 4.085135 2.736235 2.180783 3.366764 4.532139 19 S 5.375760 4.484460 3.091897 2.792225 4.081866 6 7 8 9 10 6 C 0.000000 7 H 2.161872 0.000000 8 H 3.401534 2.477834 0.000000 9 H 2.149932 4.300948 4.963555 0.000000 10 H 1.088856 2.490756 4.300766 2.475698 0.000000 11 O 5.112765 5.838748 4.038552 4.946763 6.177847 12 O 5.473866 6.576473 5.244582 4.818326 6.409033 13 C 4.310002 4.636645 2.653755 4.723597 5.398643 14 C 3.775795 5.392208 4.708688 2.663026 4.636044 15 H 4.174306 5.839402 5.238545 2.907896 4.955295 16 H 4.015513 5.847389 5.472147 2.459644 4.710199 17 H 4.794194 4.943776 2.867641 5.286960 5.858693 18 H 4.820447 4.795041 2.574437 5.467574 5.886629 19 S 5.210262 6.426249 5.070679 4.424351 6.180245 11 12 13 14 15 11 O 0.000000 12 O 2.585553 0.000000 13 C 1.429211 3.090161 0.000000 14 C 2.641105 2.648270 3.057611 0.000000 15 H 3.004894 3.549774 3.616709 1.110336 0.000000 16 H 3.607942 2.815463 3.993843 1.109920 1.774499 17 H 2.064577 2.880940 1.111829 3.663427 4.417600 18 H 1.986090 4.113067 1.110718 3.929360 4.271508 19 S 1.675729 1.465630 2.667499 1.819738 2.398701 16 17 18 19 16 H 0.000000 17 H 4.419326 0.000000 18 H 4.947014 1.813807 0.000000 19 S 2.412122 2.988815 3.544886 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 3.079831 0.523044 0.253806 2 6 0 1.938004 1.316220 0.161151 3 6 0 0.676925 0.739354 -0.073804 4 6 0 0.566165 -0.654058 -0.211489 5 6 0 1.727564 -1.446931 -0.116533 6 6 0 2.972586 -0.865926 0.113943 7 1 0 4.050493 0.980223 0.435716 8 1 0 2.023903 2.396713 0.274003 9 1 0 1.650648 -2.527942 -0.221305 10 1 0 3.861252 -1.490854 0.187053 11 8 0 -1.675097 1.102365 -0.701682 12 8 0 -2.330293 -0.319009 1.356350 13 6 0 -0.498455 1.677446 -0.129459 14 6 0 -0.724582 -1.351688 -0.479025 15 1 0 -0.776977 -1.636532 -1.550923 16 1 0 -0.777958 -2.300290 0.094760 17 1 0 -0.755588 2.047387 0.887001 18 1 0 -0.311103 2.542624 -0.800325 19 16 0 -2.209361 -0.368934 -0.103429 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1782736 0.7284474 0.6071755 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.7536649865 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\endo pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000933 -0.000064 0.000041 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779197992772E-01 A.U. after 16 cycles NFock= 15 Conv=0.42D-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 0.000046138 0.000004376 0.000007652 2 6 -0.000001849 0.000144854 0.000012617 3 6 0.000148020 -0.000049417 0.000038611 4 6 0.000223435 0.000104090 0.000071974 5 6 -0.000001954 -0.000096191 0.000006213 6 6 -0.000005249 0.000029051 -0.000010124 7 1 0.000009588 -0.000003593 -0.000007424 8 1 0.000007206 -0.000035959 -0.000017845 9 1 -0.000039954 0.000036729 -0.000004332 10 1 0.000001315 0.000007735 0.000017666 11 8 0.000928290 -0.003560505 -0.000945350 12 8 0.000207815 -0.000678371 -0.000959673 13 6 0.000143036 0.001049753 -0.000010847 14 6 -0.001994977 -0.000140162 -0.000687835 15 1 0.000059713 -0.000132009 0.000281042 16 1 0.000202204 -0.000030072 -0.000141899 17 1 -0.000114627 0.000023057 -0.000149031 18 1 -0.000132927 -0.000032459 0.000033568 19 16 0.000314776 0.003359094 0.002465017 ------------------------------------------------------------------- Cartesian Forces: Max 0.003560505 RMS 0.000829916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002823534 RMS 0.000384538 Search for a local minimum. Step number 17 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 DE= -7.12D-05 DEPred=-4.73D-05 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 5.28D-02 DXNew= 3.4529D+00 1.5854D-01 Trust test= 1.51D+00 RLast= 5.28D-02 DXMaxT set to 2.05D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00394 0.01776 0.01830 0.02004 0.02024 Eigenvalues --- 0.02121 0.02138 0.02153 0.02220 0.02297 Eigenvalues --- 0.03390 0.05084 0.06522 0.07397 0.07982 Eigenvalues --- 0.09102 0.11895 0.12310 0.12661 0.13299 Eigenvalues --- 0.15660 0.16000 0.16006 0.16093 0.16203 Eigenvalues --- 0.20421 0.22001 0.22640 0.24046 0.24697 Eigenvalues --- 0.27262 0.33656 0.33672 0.33686 0.33752 Eigenvalues --- 0.36726 0.37118 0.37205 0.37367 0.39227 Eigenvalues --- 0.39542 0.39986 0.42557 0.43357 0.45480 Eigenvalues --- 0.46954 0.48470 0.54202 0.57216 0.73736 Eigenvalues --- 1.22749 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.38203760D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.86892 -2.59513 -0.35025 1.82939 -0.75292 Iteration 1 RMS(Cart)= 0.00775469 RMS(Int)= 0.00012050 Iteration 2 RMS(Cart)= 0.00005961 RMS(Int)= 0.00010299 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63309 -0.00006 0.00037 0.00007 0.00045 2.63354 R2 2.64582 -0.00005 -0.00090 0.00043 -0.00044 2.64538 R3 2.05650 0.00000 -0.00005 0.00006 0.00000 2.05650 R4 2.65794 -0.00008 -0.00112 -0.00010 -0.00124 2.65670 R5 2.05935 0.00004 0.00023 -0.00010 0.00014 2.05949 R6 2.65426 0.00004 0.00081 0.00007 0.00090 2.65515 R7 2.84379 -0.00011 0.00154 -0.00022 0.00128 2.84508 R8 2.66345 0.00005 -0.00110 0.00037 -0.00073 2.66271 R9 2.81835 -0.00025 0.00051 -0.00019 0.00041 2.81876 R10 2.63260 -0.00007 0.00033 0.00009 0.00044 2.63304 R11 2.05753 0.00005 0.00029 -0.00004 0.00024 2.05777 R12 2.05764 0.00000 -0.00004 0.00005 0.00002 2.05766 R13 2.70082 -0.00091 -0.00107 -0.00041 -0.00157 2.69925 R14 3.16667 0.00282 0.01246 0.00229 0.01469 3.18136 R15 2.76964 -0.00083 -0.00385 0.00144 -0.00241 2.76723 R16 2.10105 -0.00018 -0.00069 0.00021 -0.00048 2.10057 R17 2.09895 -0.00005 -0.00099 0.00042 -0.00058 2.09837 R18 2.09823 -0.00031 -0.00008 -0.00024 -0.00032 2.09791 R19 2.09744 -0.00020 -0.00029 -0.00013 -0.00042 2.09703 R20 3.43881 0.00154 0.00364 -0.00081 0.00288 3.44168 A1 2.08899 0.00000 -0.00011 0.00010 -0.00001 2.08898 A2 2.09774 -0.00001 0.00022 -0.00031 -0.00009 2.09765 A3 2.09645 0.00001 -0.00011 0.00021 0.00010 2.09655 A4 2.10874 0.00009 0.00013 0.00006 0.00014 2.10888 A5 2.08625 -0.00006 -0.00008 -0.00005 -0.00011 2.08614 A6 2.08819 -0.00003 -0.00005 -0.00001 -0.00003 2.08816 A7 2.08743 -0.00008 0.00007 -0.00012 0.00001 2.08744 A8 2.03845 -0.00027 0.00085 -0.00018 0.00086 2.03932 A9 2.15700 0.00034 -0.00106 0.00034 -0.00097 2.15603 A10 2.07887 -0.00002 -0.00035 0.00026 -0.00010 2.07877 A11 2.15302 0.00018 0.00030 -0.00032 -0.00014 2.15288 A12 2.05115 -0.00015 0.00009 0.00004 0.00024 2.05139 A13 2.10942 0.00005 0.00032 -0.00020 0.00009 2.10951 A14 2.08728 -0.00001 0.00001 0.00024 0.00026 2.08755 A15 2.08648 -0.00004 -0.00033 -0.00004 -0.00035 2.08612 A16 2.09292 -0.00004 -0.00005 -0.00009 -0.00013 2.09279 A17 2.09456 0.00003 -0.00014 0.00031 0.00015 2.09471 A18 2.09571 0.00001 0.00020 -0.00022 -0.00003 2.09568 A19 2.06330 -0.00047 -0.01023 -0.00032 -0.01111 2.05219 A20 1.98997 0.00035 -0.00168 0.00121 -0.00093 1.98904 A21 1.93290 -0.00017 -0.00224 -0.00037 -0.00256 1.93034 A22 1.95644 -0.00015 0.00015 -0.00059 -0.00031 1.95614 A23 1.88548 0.00006 0.00324 -0.00049 0.00288 1.88836 A24 1.78285 -0.00013 -0.00009 0.00097 0.00105 1.78390 A25 1.90924 0.00006 0.00104 -0.00070 0.00029 1.90953 A26 1.91136 0.00020 0.00249 -0.00082 0.00169 1.91304 A27 1.92694 0.00005 0.00123 0.00016 0.00155 1.92850 A28 2.00040 -0.00022 -0.00168 0.00049 -0.00128 1.99912 A29 1.85203 -0.00003 -0.00270 0.00053 -0.00218 1.84985 A30 1.87475 0.00004 -0.00117 0.00014 -0.00103 1.87372 A31 1.89191 -0.00003 0.00151 -0.00048 0.00108 1.89299 A32 1.93049 -0.00071 -0.00768 -0.00328 -0.01086 1.91963 A33 1.71160 -0.00018 -0.00385 0.00071 -0.00354 1.70806 A34 1.86638 0.00024 0.00167 0.00160 0.00321 1.86959 D1 -0.00197 -0.00001 -0.00073 0.00039 -0.00033 -0.00229 D2 3.13775 0.00002 -0.00041 0.00006 -0.00035 3.13740 D3 3.14145 -0.00002 -0.00077 0.00056 -0.00021 3.14124 D4 -0.00202 0.00001 -0.00046 0.00023 -0.00023 -0.00225 D5 -0.00011 -0.00001 0.00185 -0.00022 0.00163 0.00152 D6 -3.13984 0.00001 0.00174 -0.00009 0.00164 -3.13819 D7 3.13966 -0.00001 0.00189 -0.00039 0.00151 3.14117 D8 -0.00007 0.00002 0.00179 -0.00026 0.00152 0.00146 D9 0.00445 0.00004 -0.00224 0.00011 -0.00215 0.00231 D10 3.12059 0.00002 -0.00792 0.00188 -0.00605 3.11454 D11 -3.13526 0.00001 -0.00256 0.00044 -0.00212 -3.13738 D12 -0.01912 -0.00001 -0.00824 0.00222 -0.00602 -0.02515 D13 -0.00480 -0.00004 0.00404 -0.00077 0.00327 -0.00153 D14 -3.12758 -0.00014 0.00274 0.00062 0.00335 -3.12423 D15 -3.11912 -0.00001 0.01006 -0.00266 0.00741 -3.11170 D16 0.04129 -0.00011 0.00877 -0.00128 0.00750 0.04879 D17 2.87518 -0.00020 -0.01403 0.00007 -0.01392 2.86126 D18 -1.27727 0.00000 -0.01273 0.00003 -0.01276 -1.29003 D19 0.86037 -0.00016 -0.01295 -0.00155 -0.01444 0.84593 D20 -0.29298 -0.00022 -0.01992 0.00192 -0.01797 -0.31095 D21 1.83775 -0.00002 -0.01861 0.00188 -0.01681 1.82094 D22 -2.30780 -0.00018 -0.01884 0.00029 -0.01849 -2.32629 D23 0.00279 0.00001 -0.00295 0.00095 -0.00200 0.00080 D24 3.14079 -0.00001 -0.00197 0.00048 -0.00148 3.13931 D25 3.12666 0.00011 -0.00169 -0.00036 -0.00208 3.12458 D26 -0.01852 0.00008 -0.00070 -0.00083 -0.00156 -0.02008 D27 1.78739 0.00004 -0.00533 0.00017 -0.00516 1.78223 D28 -2.46272 0.00015 -0.00631 0.00042 -0.00591 -2.46862 D29 -0.32048 -0.00001 -0.00449 0.00027 -0.00420 -0.32468 D30 -1.33567 -0.00006 -0.00661 0.00154 -0.00507 -1.34074 D31 0.69741 0.00005 -0.00759 0.00179 -0.00582 0.69159 D32 2.83965 -0.00011 -0.00577 0.00163 -0.00411 2.83554 D33 -0.00032 0.00001 0.00000 -0.00046 -0.00046 -0.00078 D34 3.13940 -0.00001 0.00011 -0.00058 -0.00048 3.13893 D35 -3.13832 0.00004 -0.00098 0.00001 -0.00099 -3.13931 D36 0.00140 0.00001 -0.00088 -0.00011 -0.00100 0.00040 D37 0.89422 -0.00008 0.02265 -0.00307 0.01945 0.91367 D38 -1.26239 -0.00015 0.02429 -0.00306 0.02123 -1.24116 D39 3.00856 -0.00017 0.02190 -0.00253 0.01928 3.02784 D40 0.90262 0.00020 -0.01860 0.00344 -0.01509 0.88754 D41 -1.04463 0.00023 -0.01627 0.00233 -0.01382 -1.05845 D42 0.71270 -0.00015 0.00769 -0.00039 0.00723 0.71993 D43 -1.28580 0.00062 0.01701 0.00242 0.01949 -1.26631 D44 -1.41523 -0.00029 0.00648 0.00024 0.00667 -1.40857 D45 2.86945 0.00048 0.01580 0.00305 0.01893 2.88838 D46 2.87373 -0.00026 0.00955 -0.00021 0.00920 2.88293 D47 0.87524 0.00051 0.01888 0.00260 0.02146 0.89669 Item Value Threshold Converged? Maximum Force 0.002824 0.000450 NO RMS Force 0.000385 0.000300 NO Maximum Displacement 0.043763 0.001800 NO RMS Displacement 0.007766 0.001200 NO Predicted change in Energy=-3.322520D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.474617 0.391834 -0.881884 2 6 0 -1.081799 0.413363 -0.923644 3 6 0 -0.379373 1.631113 -0.912102 4 6 0 -1.090110 2.841792 -0.854967 5 6 0 -2.498116 2.808595 -0.812168 6 6 0 -3.185288 1.596556 -0.824944 7 1 0 -3.007748 -0.556833 -0.891633 8 1 0 -0.531071 -0.526217 -0.963963 9 1 0 -3.057096 3.741940 -0.765619 10 1 0 -4.273505 1.585884 -0.788927 11 8 0 1.769189 2.774532 -1.272785 12 8 0 1.412542 3.897689 1.023969 13 6 0 1.123890 1.548984 -0.923657 14 6 0 -0.431731 4.180242 -0.860253 15 1 0 -0.512343 4.631115 -1.871531 16 1 0 -0.957922 4.874781 -0.173104 17 1 0 1.505592 1.226306 0.069209 18 1 0 1.497996 0.855424 -1.705984 19 16 0 1.334158 4.156380 -0.415220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393610 0.000000 3 C 2.434496 1.405863 0.000000 4 C 2.814228 2.429414 1.405046 0.000000 5 C 2.417881 2.784873 2.426010 1.409048 0.000000 6 C 1.399875 2.415440 2.807481 2.437475 1.393344 7 H 1.088252 2.156753 3.419924 3.902478 3.404724 8 H 2.151029 1.089834 2.163279 3.415830 3.874698 9 H 3.402354 3.873783 3.412806 2.165013 1.088925 10 H 2.161109 3.402931 3.896342 3.422816 2.155821 11 O 4.882616 3.718218 2.460451 2.890447 4.292228 12 O 5.570754 4.706959 3.478031 3.302815 4.455421 13 C 3.780211 2.480866 1.505549 2.564735 3.836402 14 C 4.304171 3.823085 2.550194 1.491623 2.480660 15 H 4.775083 4.360298 3.152491 2.137497 2.896053 16 H 4.785347 4.525804 3.376717 2.148361 2.655132 17 H 4.176480 2.888118 2.163315 3.193989 4.394331 18 H 4.083590 2.731815 2.180930 3.371673 4.536816 19 S 5.375532 4.483918 3.091934 2.792596 4.081717 6 7 8 9 10 6 C 0.000000 7 H 2.161724 0.000000 8 H 3.401523 2.477922 0.000000 9 H 2.150029 4.300902 4.963598 0.000000 10 H 1.088865 2.490767 4.300862 2.475635 0.000000 11 O 5.112243 5.836300 4.035036 4.948345 6.177471 12 O 5.463857 6.561346 5.224984 4.817110 6.400169 13 C 4.310571 4.637448 2.654615 4.723841 5.399202 14 C 3.776077 5.392284 4.708650 2.663382 4.636270 15 H 4.177143 5.839696 5.236612 2.913664 4.959011 16 H 4.016567 5.849829 5.475257 2.457831 4.710538 17 H 4.789671 4.947024 2.878677 5.276691 5.853516 18 H 4.822723 4.791593 2.564496 5.474041 5.889379 19 S 5.210179 6.426001 5.070199 4.424664 6.180047 11 12 13 14 15 11 O 0.000000 12 O 2.581426 0.000000 13 C 1.428380 3.064798 0.000000 14 C 2.643909 2.651692 3.057368 0.000000 15 H 3.001797 3.553452 3.615972 1.110166 0.000000 16 H 3.613514 2.829628 3.994772 1.109700 1.772729 17 H 2.065776 2.838400 1.111575 3.652787 4.408090 18 H 1.985996 4.088438 1.110412 3.936181 4.280737 19 S 1.683501 1.464354 2.664815 1.821260 2.399121 16 17 18 19 16 H 0.000000 17 H 4.408967 0.000000 18 H 4.953432 1.813538 0.000000 19 S 2.414198 2.974793 3.548130 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 3.077712 0.527676 0.249911 2 6 0 1.934064 1.318373 0.154950 3 6 0 0.674393 0.738521 -0.076242 4 6 0 0.566343 -0.655911 -0.210554 5 6 0 1.728813 -1.446072 -0.111942 6 6 0 2.972983 -0.861884 0.116470 7 1 0 4.047641 0.987611 0.428767 8 1 0 2.018091 2.399560 0.263171 9 1 0 1.654208 -2.527762 -0.212629 10 1 0 3.862617 -1.485050 0.192899 11 8 0 -1.674972 1.098966 -0.712152 12 8 0 -2.318231 -0.301687 1.358633 13 6 0 -0.505116 1.672792 -0.126977 14 6 0 -0.723017 -1.356503 -0.478247 15 1 0 -0.777360 -1.640154 -1.550189 16 1 0 -0.774595 -2.306838 0.092398 17 1 0 -0.766227 2.028792 0.893163 18 1 0 -0.317380 2.546614 -0.785919 19 16 0 -2.209901 -0.375185 -0.099858 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1776595 0.7293553 0.6080742 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8243915373 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\endo pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001772 -0.000321 -0.000531 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) = -0.779757877242E-01 A.U. after 16 cycles NFock= 15 Conv=0.45D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010900 -0.000013136 -0.000007521 2 6 -0.000097823 -0.000150999 -0.000011979 3 6 0.000356705 0.000453280 0.000160092 4 6 0.000420289 0.000136958 0.000053365 5 6 -0.000147237 0.000003428 -0.000079214 6 6 -0.000006302 0.000016108 -0.000001709 7 1 0.000020824 -0.000003886 0.000003710 8 1 -0.000028222 -0.000037456 0.000005261 9 1 -0.000003513 -0.000019118 -0.000003128 10 1 0.000020114 0.000017971 0.000001087 11 8 0.000340228 -0.001512384 -0.000002075 12 8 0.000223490 -0.000478385 0.000224542 13 6 -0.000359868 0.000843943 -0.000253746 14 6 -0.001155520 -0.000098296 -0.000424094 15 1 0.000033852 -0.000288701 0.000146997 16 1 0.000244847 -0.000149913 -0.000020596 17 1 0.000078840 -0.000025845 0.000005592 18 1 -0.000011674 -0.000064633 -0.000057236 19 16 0.000060071 0.001371065 0.000260653 ------------------------------------------------------------------- Cartesian Forces: Max 0.001512384 RMS 0.000373215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000839366 RMS 0.000176957 Search for a local minimum. Step number 18 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 DE= -5.60D-05 DEPred=-3.32D-06 R= 1.69D+01 TightC=F SS= 1.41D+00 RLast= 7.38D-02 DXNew= 3.4529D+00 2.2134D-01 Trust test= 1.69D+01 RLast= 7.38D-02 DXMaxT set to 2.05D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00369 0.01816 0.01868 0.02008 0.02028 Eigenvalues --- 0.02122 0.02143 0.02153 0.02223 0.02296 Eigenvalues --- 0.03263 0.05189 0.06499 0.06940 0.08001 Eigenvalues --- 0.08475 0.11190 0.12314 0.12582 0.13380 Eigenvalues --- 0.15201 0.16000 0.16005 0.16036 0.16221 Eigenvalues --- 0.20296 0.21998 0.22515 0.23001 0.24671 Eigenvalues --- 0.25793 0.27853 0.33657 0.33686 0.33692 Eigenvalues --- 0.33787 0.36925 0.37243 0.37267 0.37597 Eigenvalues --- 0.39576 0.40002 0.40277 0.42722 0.44969 Eigenvalues --- 0.46557 0.48474 0.54153 0.56810 0.78673 Eigenvalues --- 1.21979 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-6.69926492D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.46861 -0.56162 0.06847 0.00688 0.01766 Iteration 1 RMS(Cart)= 0.00218293 RMS(Int)= 0.00000854 Iteration 2 RMS(Cart)= 0.00000614 RMS(Int)= 0.00000461 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63354 -0.00004 0.00016 -0.00017 -0.00001 2.63353 R2 2.64538 -0.00001 -0.00009 -0.00021 -0.00029 2.64509 R3 2.05650 -0.00001 0.00000 -0.00003 -0.00004 2.05646 R4 2.65670 0.00023 -0.00038 0.00049 0.00012 2.65681 R5 2.05949 0.00002 0.00006 0.00000 0.00006 2.05955 R6 2.65515 -0.00024 0.00020 -0.00046 -0.00026 2.65489 R7 2.84508 -0.00030 0.00035 -0.00033 0.00003 2.84510 R8 2.66271 0.00014 -0.00015 0.00007 -0.00009 2.66263 R9 2.81876 -0.00049 -0.00014 -0.00063 -0.00076 2.81800 R10 2.63304 -0.00004 0.00016 -0.00020 -0.00004 2.63300 R11 2.05777 -0.00001 0.00011 -0.00013 -0.00002 2.05775 R12 2.05766 -0.00002 -0.00001 -0.00008 -0.00008 2.05757 R13 2.69925 -0.00069 -0.00086 -0.00058 -0.00144 2.69781 R14 3.18136 0.00084 0.00599 0.00107 0.00706 3.18842 R15 2.76723 0.00032 -0.00054 0.00060 0.00006 2.76729 R16 2.10057 0.00004 -0.00021 0.00038 0.00017 2.10075 R17 2.09837 0.00008 -0.00010 0.00026 0.00017 2.09854 R18 2.09791 -0.00025 -0.00053 -0.00016 -0.00069 2.09722 R19 2.09703 -0.00022 -0.00043 -0.00012 -0.00055 2.09648 R20 3.44168 0.00068 0.00295 -0.00113 0.00182 3.44350 A1 2.08898 -0.00001 -0.00002 0.00001 0.00000 2.08898 A2 2.09765 -0.00002 -0.00007 -0.00004 -0.00012 2.09754 A3 2.09655 0.00002 0.00009 0.00003 0.00012 2.09667 A4 2.10888 0.00002 0.00010 0.00004 0.00013 2.10902 A5 2.08614 -0.00006 -0.00013 -0.00019 -0.00031 2.08583 A6 2.08816 0.00003 0.00003 0.00015 0.00018 2.08834 A7 2.08744 -0.00005 -0.00002 -0.00024 -0.00025 2.08718 A8 2.03932 -0.00012 0.00009 -0.00015 -0.00005 2.03927 A9 2.15603 0.00017 -0.00011 0.00042 0.00031 2.15634 A10 2.07877 0.00004 -0.00003 0.00018 0.00015 2.07892 A11 2.15288 0.00001 0.00008 -0.00019 -0.00011 2.15277 A12 2.05139 -0.00005 -0.00005 -0.00001 -0.00006 2.05133 A13 2.10951 0.00001 0.00007 -0.00002 0.00004 2.10955 A14 2.08755 0.00001 0.00010 0.00000 0.00010 2.08764 A15 2.08612 -0.00002 -0.00017 0.00003 -0.00014 2.08599 A16 2.09279 -0.00001 -0.00009 0.00002 -0.00007 2.09272 A17 2.09471 0.00002 0.00012 0.00002 0.00014 2.09486 A18 2.09568 -0.00001 -0.00003 -0.00004 -0.00007 2.09561 A19 2.05219 -0.00020 -0.00468 0.00083 -0.00385 2.04834 A20 1.98904 0.00022 -0.00012 0.00164 0.00150 1.99053 A21 1.93034 -0.00001 -0.00100 0.00019 -0.00081 1.92953 A22 1.95614 -0.00007 -0.00033 -0.00044 -0.00077 1.95537 A23 1.88836 -0.00006 0.00112 -0.00082 0.00031 1.88867 A24 1.78390 -0.00008 0.00046 -0.00007 0.00039 1.78429 A25 1.90953 0.00000 0.00004 -0.00060 -0.00056 1.90897 A26 1.91304 -0.00002 0.00090 -0.00075 0.00015 1.91319 A27 1.92850 0.00002 0.00093 -0.00012 0.00082 1.92931 A28 1.99912 -0.00004 -0.00104 0.00064 -0.00041 1.99870 A29 1.84985 0.00010 -0.00021 0.00077 0.00056 1.85041 A30 1.87372 0.00004 -0.00018 -0.00002 -0.00020 1.87352 A31 1.89299 -0.00009 -0.00039 -0.00049 -0.00088 1.89212 A32 1.91963 -0.00035 -0.00397 -0.00222 -0.00619 1.91344 A33 1.70806 -0.00014 -0.00134 0.00122 -0.00014 1.70792 A34 1.86959 0.00021 0.00051 0.00117 0.00166 1.87126 D1 -0.00229 0.00000 -0.00005 0.00025 0.00020 -0.00209 D2 3.13740 0.00001 -0.00004 0.00033 0.00028 3.13768 D3 3.14124 0.00000 -0.00002 0.00004 0.00001 3.14126 D4 -0.00225 0.00001 -0.00002 0.00011 0.00010 -0.00216 D5 0.00152 -0.00001 0.00061 -0.00045 0.00016 0.00167 D6 -3.13819 0.00000 0.00065 -0.00056 0.00009 -3.13810 D7 3.14117 -0.00001 0.00058 -0.00024 0.00034 3.14151 D8 0.00146 0.00000 0.00063 -0.00035 0.00028 0.00174 D9 0.00231 0.00002 -0.00082 0.00047 -0.00036 0.00195 D10 3.11454 0.00004 -0.00207 0.00195 -0.00012 3.11443 D11 -3.13738 0.00001 -0.00083 0.00039 -0.00044 -3.13782 D12 -0.02515 0.00003 -0.00208 0.00188 -0.00020 -0.02534 D13 -0.00153 -0.00003 0.00112 -0.00097 0.00015 -0.00138 D14 -3.12423 -0.00005 0.00136 -0.00006 0.00129 -3.12294 D15 -3.11170 -0.00005 0.00245 -0.00254 -0.00010 -3.11180 D16 0.04879 -0.00007 0.00269 -0.00164 0.00104 0.04983 D17 2.86126 -0.00007 -0.00538 0.00221 -0.00318 2.85808 D18 -1.29003 -0.00001 -0.00476 0.00246 -0.00231 -1.29234 D19 0.84593 -0.00007 -0.00566 0.00152 -0.00414 0.84178 D20 -0.31095 -0.00006 -0.00668 0.00374 -0.00294 -0.31390 D21 1.82094 0.00001 -0.00606 0.00400 -0.00207 1.81887 D22 -2.32629 -0.00005 -0.00696 0.00306 -0.00391 -2.33020 D23 0.00080 0.00002 -0.00057 0.00077 0.00021 0.00100 D24 3.13931 0.00000 -0.00046 0.00076 0.00030 3.13962 D25 3.12458 0.00004 -0.00079 -0.00008 -0.00087 3.12371 D26 -0.02008 0.00002 -0.00068 -0.00010 -0.00077 -0.02086 D27 1.78223 0.00001 -0.00196 0.00017 -0.00179 1.78044 D28 -2.46862 0.00013 -0.00113 0.00059 -0.00054 -2.46916 D29 -0.32468 -0.00001 -0.00168 0.00032 -0.00136 -0.32604 D30 -1.34074 -0.00001 -0.00172 0.00106 -0.00067 -1.34141 D31 0.69159 0.00011 -0.00090 0.00148 0.00058 0.69218 D32 2.83554 -0.00003 -0.00144 0.00121 -0.00024 2.83530 D33 -0.00078 0.00000 -0.00030 -0.00006 -0.00036 -0.00115 D34 3.13893 -0.00001 -0.00034 0.00005 -0.00030 3.13863 D35 -3.13931 0.00002 -0.00041 -0.00005 -0.00046 -3.13976 D36 0.00040 0.00001 -0.00045 0.00006 -0.00039 0.00001 D37 0.91367 -0.00005 0.00740 -0.00568 0.00172 0.91538 D38 -1.24116 -0.00014 0.00794 -0.00643 0.00150 -1.23966 D39 3.02784 -0.00007 0.00724 -0.00541 0.00183 3.02966 D40 0.88754 0.00023 -0.00666 0.00559 -0.00106 0.88648 D41 -1.05845 0.00017 -0.00544 0.00441 -0.00103 -1.05948 D42 0.71993 -0.00006 0.00310 -0.00119 0.00191 0.72184 D43 -1.26631 0.00032 0.00781 0.00039 0.00821 -1.25810 D44 -1.40857 -0.00004 0.00276 -0.00062 0.00213 -1.40643 D45 2.88838 0.00034 0.00747 0.00096 0.00843 2.89681 D46 2.88293 -0.00013 0.00329 -0.00127 0.00201 2.88494 D47 0.89669 0.00024 0.00800 0.00031 0.00830 0.90500 Item Value Threshold Converged? Maximum Force 0.000839 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.016543 0.001800 NO RMS Displacement 0.002183 0.001200 NO Predicted change in Energy=-8.937809D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.474149 0.392173 -0.881993 2 6 0 -1.081346 0.414307 -0.923745 3 6 0 -0.379238 1.632305 -0.911656 4 6 0 -1.090570 2.842467 -0.854406 5 6 0 -2.498524 2.808711 -0.811863 6 6 0 -3.185252 1.596446 -0.824755 7 1 0 -3.006762 -0.556757 -0.892165 8 1 0 -0.530506 -0.525223 -0.964566 9 1 0 -3.057971 3.741773 -0.765511 10 1 0 -4.273419 1.585457 -0.788653 11 8 0 1.770571 2.773679 -1.275284 12 8 0 1.414141 3.888935 1.022676 13 6 0 1.124059 1.550535 -0.923102 14 6 0 -0.433014 4.180867 -0.860726 15 1 0 -0.512922 4.630507 -1.872207 16 1 0 -0.958593 4.876050 -0.174230 17 1 0 1.505060 1.229781 0.070758 18 1 0 1.497479 0.853928 -1.703171 19 16 0 1.333601 4.157539 -0.414609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393604 0.000000 3 C 2.434638 1.405924 0.000000 4 C 2.814070 2.429167 1.404907 0.000000 5 C 2.417678 2.784615 2.425956 1.409001 0.000000 6 C 1.399720 2.415299 2.807588 2.437445 1.393322 7 H 1.088232 2.156662 3.419980 3.902300 3.404575 8 H 2.150856 1.089866 2.163472 3.415720 3.874472 9 H 3.402093 3.873515 3.412744 2.165022 1.088914 10 H 2.161021 3.402818 3.896405 3.422707 2.155722 11 O 4.883021 3.718017 2.461023 2.892749 4.294316 12 O 5.565421 4.699899 3.471344 3.300320 4.454365 13 C 3.780290 2.480893 1.505563 2.564837 3.836468 14 C 4.303590 3.822470 2.549637 1.491219 2.480228 15 H 4.773930 4.358788 3.151149 2.136980 2.895839 16 H 4.785706 4.525924 3.376585 2.148375 2.655532 17 H 4.176533 2.888518 2.162809 3.192802 4.393259 18 H 4.081835 2.729672 2.180466 3.372341 4.536920 19 S 5.375443 4.483634 3.091549 2.792748 4.081952 6 7 8 9 10 6 C 0.000000 7 H 2.161640 0.000000 8 H 3.401280 2.477515 0.000000 9 H 2.149916 4.300701 4.963362 0.000000 10 H 1.088821 2.490827 4.300618 2.475388 0.000000 11 O 5.113612 5.836223 4.034136 4.950948 6.178874 12 O 5.461037 6.555546 5.216855 4.818616 6.398067 13 C 4.310677 4.637383 2.654821 4.723953 5.399265 14 C 3.775624 5.391683 4.708245 2.663131 4.635737 15 H 4.176605 5.838444 5.235043 2.914086 4.958604 16 H 4.017087 5.850283 5.475549 2.458370 4.711006 17 H 4.789093 4.947271 2.880185 5.275481 5.852855 18 H 4.821920 4.789149 2.561312 5.474575 5.888526 19 S 5.210321 6.425838 5.070069 4.425144 6.180144 11 12 13 14 15 11 O 0.000000 12 O 2.579042 0.000000 13 C 1.427617 3.055866 0.000000 14 C 2.647228 2.654131 3.057288 0.000000 15 H 3.003076 3.555819 3.614794 1.109800 0.000000 16 H 3.616713 2.834934 3.994658 1.109409 1.772580 17 H 2.065417 2.825865 1.111667 3.651397 4.405939 18 H 1.985727 4.080252 1.110500 3.937643 4.281685 19 S 1.687237 1.464385 2.664384 1.822222 2.399570 16 17 18 19 16 H 0.000000 17 H 4.407367 0.000000 18 H 4.954534 1.813325 0.000000 19 S 2.414166 2.972666 3.549801 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 3.076702 0.529948 0.248879 2 6 0 1.932110 1.319200 0.153350 3 6 0 0.672892 0.737749 -0.076661 4 6 0 0.566642 -0.656814 -0.209583 5 6 0 1.730033 -1.445496 -0.110661 6 6 0 2.973574 -0.859722 0.116983 7 1 0 4.046090 0.991332 0.426814 8 1 0 2.015277 2.400626 0.260162 9 1 0 1.656801 -2.527341 -0.210573 10 1 0 3.863820 -1.481876 0.193922 11 8 0 -1.676329 1.098622 -0.715070 12 8 0 -2.314094 -0.294458 1.359548 13 6 0 -0.507580 1.670796 -0.127932 14 6 0 -0.721391 -1.358909 -0.477474 15 1 0 -0.775544 -1.642055 -1.549179 16 1 0 -0.772931 -2.308901 0.093182 17 1 0 -0.769438 2.025354 0.892618 18 1 0 -0.318638 2.546004 -0.784836 19 16 0 -2.209997 -0.378560 -0.098709 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1771445 0.7296191 0.6083146 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8402663558 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\endo pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000768 -0.000110 -0.000293 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) = -0.779877312582E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-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 0.000072488 -0.000116105 -0.000016678 2 6 -0.000049464 -0.000170592 0.000001293 3 6 0.000309749 0.000344345 0.000098714 4 6 0.000296004 0.000038856 -0.000006233 5 6 -0.000208371 0.000034753 -0.000051984 6 6 -0.000078714 0.000106767 0.000009077 7 1 0.000007193 -0.000016931 0.000008459 8 1 -0.000009451 -0.000011610 0.000012826 9 1 0.000001815 -0.000007084 0.000003490 10 1 -0.000005861 0.000011720 -0.000004009 11 8 -0.000077128 -0.000206550 0.000283317 12 8 0.000121221 -0.000231045 0.000214606 13 6 -0.000360982 0.000432685 -0.000149267 14 6 -0.000396675 -0.000005352 -0.000176967 15 1 0.000028818 -0.000201767 -0.000001483 16 1 0.000149682 -0.000090827 0.000031190 17 1 0.000093133 -0.000037365 0.000044680 18 1 0.000033130 -0.000037211 -0.000072388 19 16 0.000073413 0.000163312 -0.000228644 ------------------------------------------------------------------- Cartesian Forces: Max 0.000432685 RMS 0.000155533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000345569 RMS 0.000086911 Search for a local minimum. Step number 19 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 DE= -1.19D-05 DEPred=-8.94D-06 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 2.05D-02 DXNew= 3.4529D+00 6.1634D-02 Trust test= 1.34D+00 RLast= 2.05D-02 DXMaxT set to 2.05D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00397 0.01820 0.01870 0.02008 0.02025 Eigenvalues --- 0.02123 0.02148 0.02155 0.02229 0.02296 Eigenvalues --- 0.02918 0.05035 0.06118 0.06568 0.07716 Eigenvalues --- 0.08065 0.11595 0.12400 0.12488 0.13564 Eigenvalues --- 0.15014 0.16000 0.16005 0.16027 0.16246 Eigenvalues --- 0.19856 0.21998 0.22645 0.23233 0.24667 Eigenvalues --- 0.24923 0.27657 0.33658 0.33685 0.33690 Eigenvalues --- 0.33781 0.36981 0.37244 0.37276 0.37786 Eigenvalues --- 0.39592 0.39995 0.40258 0.42739 0.44728 Eigenvalues --- 0.46744 0.48477 0.53983 0.56702 0.70262 Eigenvalues --- 1.22258 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.32666614D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.59214 -0.68744 -0.14763 0.38554 -0.14260 Iteration 1 RMS(Cart)= 0.00131980 RMS(Int)= 0.00000508 Iteration 2 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000497 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63353 0.00001 0.00007 -0.00021 -0.00015 2.63338 R2 2.64509 0.00016 0.00023 0.00012 0.00035 2.64544 R3 2.05646 0.00001 0.00003 -0.00001 0.00002 2.05648 R4 2.65681 0.00019 0.00054 -0.00009 0.00045 2.65726 R5 2.05955 0.00000 0.00003 -0.00005 -0.00002 2.05953 R6 2.65489 -0.00018 -0.00021 -0.00033 -0.00054 2.65435 R7 2.84510 -0.00028 -0.00034 -0.00040 -0.00074 2.84436 R8 2.66263 0.00020 0.00035 0.00015 0.00050 2.66313 R9 2.81800 -0.00024 -0.00065 0.00008 -0.00057 2.81743 R10 2.63300 0.00001 0.00005 -0.00017 -0.00011 2.63288 R11 2.05775 -0.00001 -0.00004 -0.00003 -0.00006 2.05769 R12 2.05757 0.00001 -0.00001 0.00000 -0.00001 2.05756 R13 2.69781 -0.00035 -0.00066 -0.00016 -0.00083 2.69698 R14 3.18842 -0.00018 0.00110 -0.00008 0.00103 3.18945 R15 2.76729 0.00026 0.00097 -0.00020 0.00077 2.76806 R16 2.10075 0.00008 0.00022 0.00020 0.00042 2.10117 R17 2.09854 0.00009 0.00030 0.00010 0.00040 2.09894 R18 2.09722 -0.00008 -0.00048 0.00011 -0.00037 2.09685 R19 2.09648 -0.00011 -0.00037 -0.00005 -0.00042 2.09606 R20 3.44350 0.00019 0.00077 -0.00012 0.00065 3.44415 A1 2.08898 0.00000 0.00002 0.00002 0.00004 2.08902 A2 2.09754 -0.00001 -0.00014 0.00002 -0.00012 2.09742 A3 2.09667 0.00002 0.00012 -0.00004 0.00008 2.09675 A4 2.10902 -0.00001 0.00003 -0.00004 -0.00001 2.10901 A5 2.08583 -0.00001 -0.00020 0.00013 -0.00007 2.08575 A6 2.08834 0.00002 0.00017 -0.00009 0.00008 2.08842 A7 2.08718 0.00001 -0.00016 0.00010 -0.00006 2.08712 A8 2.03927 -0.00006 -0.00022 -0.00011 -0.00034 2.03893 A9 2.15634 0.00005 0.00040 0.00002 0.00043 2.15677 A10 2.07892 0.00004 0.00017 0.00001 0.00019 2.07911 A11 2.15277 -0.00008 -0.00013 -0.00022 -0.00034 2.15242 A12 2.05133 0.00004 -0.00006 0.00020 0.00014 2.05147 A13 2.10955 -0.00002 -0.00005 -0.00008 -0.00012 2.10943 A14 2.08764 0.00001 0.00007 -0.00004 0.00002 2.08766 A15 2.08599 0.00001 -0.00002 0.00012 0.00010 2.08608 A16 2.09272 -0.00002 -0.00003 -0.00002 -0.00004 2.09268 A17 2.09486 0.00002 0.00014 -0.00004 0.00009 2.09495 A18 2.09561 0.00000 -0.00011 0.00006 -0.00005 2.09555 A19 2.04834 -0.00001 -0.00046 -0.00032 -0.00078 2.04755 A20 1.99053 0.00010 0.00101 0.00002 0.00105 1.99158 A21 1.92953 0.00005 0.00011 0.00023 0.00035 1.92988 A22 1.95537 -0.00003 -0.00032 -0.00001 -0.00034 1.95504 A23 1.88867 -0.00008 -0.00048 0.00010 -0.00040 1.88827 A24 1.78429 -0.00004 0.00008 -0.00021 -0.00013 1.78416 A25 1.90897 -0.00002 -0.00047 -0.00017 -0.00063 1.90834 A26 1.91319 -0.00005 -0.00044 -0.00026 -0.00070 1.91250 A27 1.92931 0.00000 0.00033 0.00012 0.00044 1.92976 A28 1.99870 0.00002 -0.00017 -0.00001 -0.00017 1.99854 A29 1.85041 0.00010 0.00116 0.00063 0.00179 1.85220 A30 1.87352 0.00001 0.00022 -0.00008 0.00013 1.87365 A31 1.89212 -0.00008 -0.00099 -0.00035 -0.00135 1.89077 A32 1.91344 -0.00013 -0.00154 -0.00026 -0.00181 1.91164 A33 1.70792 -0.00009 0.00054 -0.00050 0.00005 1.70797 A34 1.87126 0.00013 0.00022 0.00036 0.00058 1.87184 D1 -0.00209 0.00000 0.00026 0.00003 0.00029 -0.00180 D2 3.13768 0.00000 0.00028 -0.00010 0.00017 3.13786 D3 3.14126 0.00000 0.00014 0.00011 0.00026 3.14151 D4 -0.00216 0.00000 0.00017 -0.00003 0.00014 -0.00202 D5 0.00167 -0.00001 -0.00027 -0.00019 -0.00046 0.00122 D6 -3.13810 0.00000 -0.00028 -0.00012 -0.00040 -3.13850 D7 3.14151 -0.00001 -0.00015 -0.00027 -0.00042 3.14109 D8 0.00174 0.00000 -0.00017 -0.00020 -0.00036 0.00137 D9 0.00195 0.00000 0.00025 0.00024 0.00049 0.00245 D10 3.11443 0.00002 0.00149 0.00023 0.00171 3.11614 D11 -3.13782 0.00001 0.00023 0.00038 0.00061 -3.13721 D12 -0.02534 0.00002 0.00147 0.00036 0.00183 -0.02352 D13 -0.00138 -0.00001 -0.00073 -0.00036 -0.00109 -0.00247 D14 -3.12294 -0.00001 0.00030 -0.00059 -0.00029 -3.12322 D15 -3.11180 -0.00003 -0.00205 -0.00034 -0.00238 -3.11418 D16 0.04983 -0.00003 -0.00102 -0.00057 -0.00158 0.04825 D17 2.85808 0.00000 0.00033 0.00042 0.00076 2.85885 D18 -1.29234 0.00002 0.00052 0.00074 0.00126 -1.29107 D19 0.84178 0.00001 -0.00022 0.00069 0.00047 0.84225 D20 -0.31390 0.00002 0.00162 0.00040 0.00203 -0.31187 D21 1.81887 0.00003 0.00180 0.00072 0.00253 1.82140 D22 -2.33020 0.00002 0.00106 0.00067 0.00173 -2.32846 D23 0.00100 0.00001 0.00073 0.00020 0.00093 0.00193 D24 3.13962 0.00000 0.00056 -0.00002 0.00054 3.14016 D25 3.12371 0.00001 -0.00024 0.00042 0.00017 3.12388 D26 -0.02086 0.00000 -0.00041 0.00020 -0.00022 -0.02107 D27 1.78044 -0.00001 -0.00011 -0.00052 -0.00063 1.77980 D28 -2.46916 0.00008 0.00123 0.00016 0.00139 -2.46777 D29 -0.32604 0.00000 0.00005 -0.00022 -0.00017 -0.32621 D30 -1.34141 -0.00001 0.00091 -0.00075 0.00016 -1.34125 D31 0.69218 0.00008 0.00225 -0.00007 0.00218 0.69436 D32 2.83530 0.00000 0.00106 -0.00045 0.00062 2.83591 D33 -0.00115 0.00000 -0.00023 0.00008 -0.00016 -0.00130 D34 3.13863 0.00000 -0.00021 0.00000 -0.00021 3.13841 D35 -3.13976 0.00001 -0.00006 0.00029 0.00023 -3.13953 D36 0.00001 0.00000 -0.00004 0.00022 0.00017 0.00018 D37 0.91538 0.00003 -0.00220 0.00053 -0.00167 0.91372 D38 -1.23966 -0.00005 -0.00268 0.00014 -0.00254 -1.24219 D39 3.02966 0.00001 -0.00200 0.00038 -0.00161 3.02805 D40 0.88648 0.00011 0.00146 -0.00085 0.00060 0.88708 D41 -1.05948 0.00004 0.00141 -0.00095 0.00046 -1.05902 D42 0.72184 0.00000 0.00012 0.00086 0.00098 0.72282 D43 -1.25810 0.00014 0.00152 0.00124 0.00275 -1.25535 D44 -1.40643 0.00005 0.00063 0.00125 0.00189 -1.40455 D45 2.89681 0.00018 0.00203 0.00163 0.00366 2.90047 D46 2.88494 -0.00004 -0.00035 0.00074 0.00040 2.88534 D47 0.90500 0.00010 0.00105 0.00112 0.00217 0.90717 Item Value Threshold Converged? Maximum Force 0.000346 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.006372 0.001800 NO RMS Displacement 0.001320 0.001200 NO Predicted change in Energy=-1.383545D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.473780 0.392265 -0.881228 2 6 0 -1.081044 0.414783 -0.922416 3 6 0 -0.379192 1.633208 -0.910820 4 6 0 -1.090825 2.842882 -0.854054 5 6 0 -2.499079 2.808923 -0.812806 6 6 0 -3.185420 1.596505 -0.825404 7 1 0 -3.005993 -0.556907 -0.890774 8 1 0 -0.529977 -0.524643 -0.962293 9 1 0 -3.058713 3.741877 -0.767346 10 1 0 -4.273607 1.585285 -0.790122 11 8 0 1.771017 2.773859 -1.275296 12 8 0 1.414273 3.885563 1.023384 13 6 0 1.123698 1.551429 -0.923893 14 6 0 -0.433416 4.181020 -0.860580 15 1 0 -0.512892 4.629398 -1.872442 16 1 0 -0.957878 4.876181 -0.173563 17 1 0 1.506125 1.229158 0.069178 18 1 0 1.496001 0.855134 -1.705076 19 16 0 1.333346 4.157561 -0.413658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393527 0.000000 3 C 2.434772 1.406161 0.000000 4 C 2.814041 2.429081 1.404619 0.000000 5 C 2.417758 2.784734 2.426074 1.409267 0.000000 6 C 1.399908 2.415425 2.807768 2.437541 1.393262 7 H 1.088242 2.156528 3.420101 3.902279 3.404681 8 H 2.150735 1.089856 2.163725 3.415624 3.874579 9 H 3.402207 3.873600 3.412756 2.165247 1.088881 10 H 2.161243 3.402945 3.896579 3.422826 2.155633 11 O 4.883193 3.718066 2.461163 2.893501 4.295212 12 O 5.563059 4.696707 3.468539 3.299617 4.454780 13 C 3.779858 2.480494 1.505170 2.564535 3.836423 14 C 4.303274 3.822013 2.548884 1.490919 2.480301 15 H 4.772932 4.357559 3.149563 2.136061 2.895150 16 H 4.785838 4.525485 3.375692 2.148266 2.656593 17 H 4.176518 2.887890 2.162885 3.193840 4.394908 18 H 4.080703 2.729034 2.180044 3.371505 4.535868 19 S 5.374968 4.482912 3.090682 2.792657 4.082356 6 7 8 9 10 6 C 0.000000 7 H 2.161863 0.000000 8 H 3.401380 2.477258 0.000000 9 H 2.149894 4.300879 4.963436 0.000000 10 H 1.088816 2.491177 4.300721 2.475353 0.000000 11 O 5.114179 5.836239 4.033938 4.951905 6.179448 12 O 5.460309 6.552731 5.212767 4.820265 6.397816 13 C 4.310479 4.636866 2.654466 4.723890 5.399068 14 C 3.775510 5.391383 4.707752 2.663404 4.635716 15 H 4.175779 5.837550 5.233813 2.913783 4.957924 16 H 4.017849 5.850437 5.474860 2.460230 4.712133 17 H 4.790179 4.946791 2.878448 5.277431 5.854103 18 H 4.820701 4.787995 2.561269 5.473394 5.887158 19 S 5.210354 6.425240 5.069123 4.425841 6.180311 11 12 13 14 15 11 O 0.000000 12 O 2.578194 0.000000 13 C 1.427180 3.053605 0.000000 14 C 2.647945 2.655290 3.056691 0.000000 15 H 3.002640 3.557114 3.612764 1.109605 0.000000 16 H 3.616689 2.835683 3.993736 1.109190 1.773444 17 H 2.064917 2.824082 1.111890 3.652364 4.405446 18 H 1.985409 4.078562 1.110712 3.936666 4.278870 19 S 1.687782 1.464793 2.663873 1.822564 2.399849 16 17 18 19 16 H 0.000000 17 H 4.408062 0.000000 18 H 4.953369 1.813277 0.000000 19 S 2.413248 2.972967 3.549682 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 3.075997 0.531198 0.249289 2 6 0 1.930903 1.319584 0.153761 3 6 0 0.671940 0.737148 -0.076606 4 6 0 0.566768 -0.657237 -0.209211 5 6 0 1.730956 -1.445312 -0.111027 6 6 0 2.974006 -0.858682 0.116721 7 1 0 4.044937 0.993356 0.427711 8 1 0 2.013318 2.401021 0.260936 9 1 0 1.658438 -2.527143 -0.211250 10 1 0 3.864716 -1.480209 0.193279 11 8 0 -1.677166 1.097802 -0.716104 12 8 0 -2.312453 -0.291851 1.360518 13 6 0 -0.508300 1.669735 -0.130025 14 6 0 -0.720705 -1.359763 -0.476999 15 1 0 -0.774269 -1.642153 -1.548732 16 1 0 -0.772929 -2.308888 0.094608 17 1 0 -0.770571 2.026862 0.889766 18 1 0 -0.318727 2.543920 -0.788466 19 16 0 -2.209834 -0.379650 -0.098036 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1769943 0.7297184 0.6084685 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8506040299 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\endo pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000341 -0.000040 -0.000150 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) = -0.779905318376E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000066117 -0.000047561 -0.000008453 2 6 -0.000083602 -0.000100686 0.000029358 3 6 0.000098448 0.000115510 0.000032459 4 6 0.000008351 -0.000011665 -0.000031376 5 6 -0.000084862 -0.000032277 0.000009107 6 6 -0.000002853 0.000087907 0.000008065 7 1 -0.000008583 0.000001602 0.000003399 8 1 0.000005538 -0.000001339 0.000004317 9 1 0.000012548 0.000002579 -0.000002478 10 1 -0.000000209 -0.000007593 -0.000007119 11 8 -0.000103150 0.000208630 0.000220122 12 8 0.000040914 -0.000087088 -0.000128733 13 6 -0.000087701 0.000061901 -0.000030702 14 6 -0.000073399 0.000020828 -0.000051888 15 1 0.000024307 -0.000063768 -0.000039311 16 1 0.000016699 -0.000005568 0.000005869 17 1 0.000031189 -0.000028625 0.000007599 18 1 0.000018308 -0.000010646 -0.000042849 19 16 0.000121941 -0.000102142 0.000022614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220122 RMS 0.000066549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000280925 RMS 0.000041655 Search for a local minimum. Step number 20 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 DE= -2.80D-06 DEPred=-1.38D-06 R= 2.02D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-02 DXNew= 3.4529D+00 3.0352D-02 Trust test= 2.02D+00 RLast= 1.01D-02 DXMaxT set to 2.05D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00381 0.01661 0.01833 0.01975 0.02013 Eigenvalues --- 0.02034 0.02125 0.02152 0.02178 0.02238 Eigenvalues --- 0.02308 0.05012 0.06487 0.06576 0.07630 Eigenvalues --- 0.08050 0.11604 0.12244 0.12511 0.13250 Eigenvalues --- 0.14894 0.15996 0.16000 0.16021 0.16261 Eigenvalues --- 0.20262 0.22000 0.22639 0.23850 0.24692 Eigenvalues --- 0.26251 0.29409 0.33655 0.33670 0.33687 Eigenvalues --- 0.33768 0.36706 0.37046 0.37250 0.37464 Eigenvalues --- 0.39541 0.40150 0.40277 0.42772 0.42816 Eigenvalues --- 0.45030 0.48449 0.54058 0.55618 0.62517 Eigenvalues --- 1.24603 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-3.03910792D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.56191 -0.65776 0.08867 0.03126 -0.02408 Iteration 1 RMS(Cart)= 0.00117046 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63338 -0.00003 -0.00008 -0.00008 -0.00016 2.63322 R2 2.64544 0.00006 0.00020 0.00003 0.00023 2.64567 R3 2.05648 0.00000 0.00001 -0.00001 0.00001 2.05649 R4 2.65726 0.00010 0.00020 0.00023 0.00044 2.65770 R5 2.05953 0.00000 -0.00002 0.00002 0.00000 2.05953 R6 2.65435 -0.00004 -0.00025 0.00001 -0.00024 2.65411 R7 2.84436 -0.00005 -0.00038 0.00007 -0.00031 2.84405 R8 2.66313 0.00005 0.00026 -0.00005 0.00021 2.66334 R9 2.81743 0.00000 -0.00019 0.00006 -0.00013 2.81730 R10 2.63288 -0.00003 -0.00006 -0.00012 -0.00018 2.63270 R11 2.05769 0.00000 -0.00003 -0.00002 -0.00005 2.05764 R12 2.05756 0.00000 0.00000 -0.00002 -0.00001 2.05755 R13 2.69698 -0.00003 -0.00030 0.00008 -0.00022 2.69676 R14 3.18945 -0.00028 0.00002 -0.00012 -0.00010 3.18934 R15 2.76806 -0.00011 0.00031 -0.00010 0.00021 2.76827 R16 2.10117 0.00003 0.00022 0.00001 0.00023 2.10140 R17 2.09894 0.00004 0.00018 0.00011 0.00028 2.09923 R18 2.09685 0.00001 -0.00008 0.00002 -0.00006 2.09679 R19 2.09606 -0.00001 -0.00014 -0.00001 -0.00015 2.09591 R20 3.44415 0.00008 -0.00006 0.00021 0.00015 3.44430 A1 2.08902 0.00000 0.00003 0.00001 0.00004 2.08906 A2 2.09742 0.00001 -0.00005 0.00009 0.00005 2.09747 A3 2.09675 -0.00001 0.00002 -0.00011 -0.00009 2.09666 A4 2.10901 -0.00002 -0.00002 -0.00004 -0.00006 2.10895 A5 2.08575 0.00001 0.00000 0.00005 0.00006 2.08581 A6 2.08842 0.00000 0.00002 -0.00002 0.00000 2.08842 A7 2.08712 0.00000 -0.00001 -0.00006 -0.00007 2.08705 A8 2.03893 0.00001 -0.00014 0.00003 -0.00011 2.03882 A9 2.15677 -0.00001 0.00017 0.00004 0.00020 2.15697 A10 2.07911 0.00002 0.00009 0.00004 0.00013 2.07924 A11 2.15242 -0.00004 -0.00020 -0.00002 -0.00022 2.15220 A12 2.05147 0.00003 0.00011 -0.00001 0.00009 2.05157 A13 2.10943 -0.00001 -0.00007 0.00000 -0.00007 2.10936 A14 2.08766 -0.00001 0.00000 -0.00011 -0.00011 2.08756 A15 2.08608 0.00002 0.00007 0.00011 0.00018 2.08627 A16 2.09268 0.00001 -0.00001 0.00004 0.00003 2.09271 A17 2.09495 -0.00001 0.00003 -0.00011 -0.00008 2.09487 A18 2.09555 0.00000 -0.00001 0.00007 0.00005 2.09561 A19 2.04755 0.00006 -0.00009 0.00012 0.00003 2.04758 A20 1.99158 0.00001 0.00042 0.00002 0.00043 1.99202 A21 1.92988 0.00003 0.00024 0.00003 0.00027 1.93014 A22 1.95504 -0.00001 -0.00009 0.00003 -0.00006 1.95497 A23 1.88827 -0.00003 -0.00022 -0.00004 -0.00026 1.88801 A24 1.78416 0.00001 -0.00012 0.00002 -0.00010 1.78407 A25 1.90834 -0.00001 -0.00028 -0.00007 -0.00035 1.90800 A26 1.91250 -0.00001 -0.00041 0.00005 -0.00036 1.91214 A27 1.92976 -0.00002 0.00013 -0.00013 0.00000 1.92976 A28 1.99854 0.00002 0.00002 -0.00015 -0.00013 1.99840 A29 1.85220 0.00003 0.00081 0.00022 0.00103 1.85323 A30 1.87365 -0.00001 0.00004 0.00004 0.00008 1.87373 A31 1.89077 -0.00001 -0.00053 0.00001 -0.00053 1.89024 A32 1.91164 -0.00007 -0.00056 -0.00019 -0.00075 1.91089 A33 1.70797 -0.00003 0.00002 -0.00024 -0.00022 1.70775 A34 1.87184 0.00007 0.00030 0.00006 0.00036 1.87220 D1 -0.00180 0.00000 0.00012 -0.00008 0.00004 -0.00176 D2 3.13786 0.00000 0.00005 0.00010 0.00015 3.13801 D3 3.14151 0.00000 0.00013 -0.00013 0.00000 3.14151 D4 -0.00202 0.00000 0.00005 0.00005 0.00010 -0.00191 D5 0.00122 0.00000 -0.00025 -0.00011 -0.00036 0.00086 D6 -3.13850 0.00000 -0.00022 -0.00017 -0.00038 -3.13888 D7 3.14109 0.00000 -0.00025 -0.00006 -0.00031 3.14078 D8 0.00137 0.00000 -0.00022 -0.00012 -0.00034 0.00104 D9 0.00245 0.00000 0.00029 0.00022 0.00051 0.00295 D10 3.11614 0.00001 0.00085 0.00042 0.00127 3.11741 D11 -3.13721 0.00000 0.00036 0.00004 0.00040 -3.13681 D12 -0.02352 0.00001 0.00093 0.00024 0.00117 -0.02235 D13 -0.00247 0.00000 -0.00056 -0.00017 -0.00073 -0.00321 D14 -3.12322 0.00000 -0.00028 -0.00051 -0.00079 -3.12402 D15 -3.11418 0.00000 -0.00116 -0.00039 -0.00155 -3.11573 D16 0.04825 -0.00001 -0.00088 -0.00073 -0.00161 0.04665 D17 2.85885 0.00004 0.00065 0.00105 0.00170 2.86055 D18 -1.29107 0.00003 0.00084 0.00103 0.00188 -1.28920 D19 0.84225 0.00003 0.00059 0.00099 0.00158 0.84383 D20 -0.31187 0.00004 0.00124 0.00126 0.00250 -0.30937 D21 1.82140 0.00003 0.00143 0.00124 0.00267 1.82407 D22 -2.32846 0.00003 0.00118 0.00120 0.00238 -2.32609 D23 0.00193 0.00000 0.00044 -0.00001 0.00043 0.00236 D24 3.14016 0.00000 0.00024 0.00013 0.00037 3.14053 D25 3.12388 0.00000 0.00017 0.00031 0.00048 3.12437 D26 -0.02107 0.00000 -0.00003 0.00045 0.00042 -0.02065 D27 1.77980 -0.00001 -0.00023 -0.00035 -0.00058 1.77922 D28 -2.46777 0.00002 0.00059 -0.00013 0.00046 -2.46731 D29 -0.32621 0.00000 0.00000 -0.00033 -0.00033 -0.32654 D30 -1.34125 -0.00001 0.00005 -0.00069 -0.00064 -1.34190 D31 0.69436 0.00001 0.00087 -0.00046 0.00041 0.69476 D32 2.83591 0.00000 0.00028 -0.00067 -0.00039 2.83553 D33 -0.00130 0.00000 -0.00003 0.00015 0.00012 -0.00118 D34 3.13841 0.00000 -0.00007 0.00021 0.00015 3.13856 D35 -3.13953 0.00000 0.00017 0.00001 0.00018 -3.13935 D36 0.00018 0.00000 0.00014 0.00007 0.00021 0.00039 D37 0.91372 0.00002 -0.00097 -0.00054 -0.00151 0.91221 D38 -1.24219 0.00000 -0.00140 -0.00056 -0.00196 -1.24415 D39 3.02805 0.00002 -0.00094 -0.00047 -0.00142 3.02664 D40 0.88708 0.00003 0.00049 -0.00047 0.00002 0.88710 D41 -1.05902 -0.00001 0.00031 -0.00038 -0.00006 -1.05909 D42 0.72282 0.00001 0.00036 0.00074 0.00109 0.72391 D43 -1.25535 0.00008 0.00087 0.00102 0.00189 -1.25346 D44 -1.40455 0.00002 0.00083 0.00074 0.00158 -1.40297 D45 2.90047 0.00009 0.00134 0.00103 0.00238 2.90284 D46 2.88534 -0.00001 0.00013 0.00047 0.00059 2.88593 D47 0.90717 0.00006 0.00064 0.00075 0.00139 0.90856 Item Value Threshold Converged? Maximum Force 0.000281 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.004429 0.001800 NO RMS Displacement 0.001171 0.001200 YES Predicted change in Energy=-5.410351D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.473580 0.392320 -0.880329 2 6 0 -1.080922 0.414911 -0.921226 3 6 0 -0.379122 1.633640 -0.910443 4 6 0 -1.090929 2.843088 -0.854184 5 6 0 -2.499308 2.809063 -0.813509 6 6 0 -3.185433 1.596627 -0.825671 7 1 0 -3.005766 -0.556877 -0.889236 8 1 0 -0.529723 -0.524470 -0.960334 9 1 0 -3.058903 3.742045 -0.768791 10 1 0 -4.273629 1.585229 -0.790984 11 8 0 1.771116 2.774525 -1.274776 12 8 0 1.413394 3.883266 1.024471 13 6 0 1.123596 1.551917 -0.924830 14 6 0 -0.433489 4.181136 -0.860605 15 1 0 -0.512142 4.628772 -1.872824 16 1 0 -0.957912 4.876234 -0.173623 17 1 0 1.507127 1.227932 0.067395 18 1 0 1.495273 0.856629 -1.707419 19 16 0 1.333000 4.157493 -0.412289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393441 0.000000 3 C 2.434859 1.406393 0.000000 4 C 2.814013 2.429123 1.404492 0.000000 5 C 2.417803 2.784849 2.426149 1.409377 0.000000 6 C 1.400028 2.415481 2.807835 2.437503 1.393167 7 H 1.088245 2.156483 3.420245 3.902255 3.404672 8 H 2.150694 1.089856 2.163934 3.415650 3.874695 9 H 3.402308 3.873689 3.412720 2.165257 1.088854 10 H 2.161293 3.402937 3.896639 3.422833 2.155573 11 O 4.883435 3.718454 2.461276 2.893596 4.295402 12 O 5.560893 4.694341 3.466674 3.298932 4.454359 13 C 3.779726 2.480464 1.505008 2.564417 3.836436 14 C 4.303194 3.821949 2.548563 1.490852 2.480405 15 H 4.772820 4.357256 3.148760 2.135718 2.895223 16 H 4.785621 4.525201 3.375250 2.148148 2.656793 17 H 4.176417 2.887278 2.163031 3.194985 4.396304 18 H 4.080620 2.729469 2.179972 3.370827 4.535168 19 S 5.374536 4.482517 3.090203 2.792555 4.082379 6 7 8 9 10 6 C 0.000000 7 H 2.161921 0.000000 8 H 3.401468 2.477276 0.000000 9 H 2.149898 4.300938 4.963526 0.000000 10 H 1.088808 2.491134 4.300737 2.475462 0.000000 11 O 5.114344 5.836565 4.034365 4.951888 6.179597 12 O 5.459025 6.550277 5.209923 4.820495 6.396803 13 C 4.310402 4.636800 2.654451 4.723802 5.398988 14 C 3.775460 5.391307 4.707646 2.663461 4.635758 15 H 4.175753 5.837514 5.233436 2.913960 4.958056 16 H 4.017814 5.850171 5.474473 2.460644 4.712306 17 H 4.790994 4.946402 2.876786 5.279072 5.855051 18 H 4.820175 4.788192 2.562456 5.472401 5.886505 19 S 5.210101 6.424769 5.068616 4.425890 6.180149 11 12 13 14 15 11 O 0.000000 12 O 2.577559 0.000000 13 C 1.427065 3.052695 0.000000 14 C 2.647711 2.655789 3.056375 0.000000 15 H 3.001526 3.557778 3.611284 1.109573 0.000000 16 H 3.616257 2.836284 3.993504 1.109110 1.774044 17 H 2.064718 2.824107 1.112012 3.653571 4.405407 18 H 1.985345 4.078047 1.110862 3.935678 4.276230 19 S 1.687729 1.464905 2.663752 1.822643 2.399961 16 17 18 19 16 H 0.000000 17 H 4.409605 0.000000 18 H 4.952563 1.813277 0.000000 19 S 2.412847 2.973675 3.549563 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 3.075508 0.531729 0.249923 2 6 0 1.930302 1.319793 0.154331 3 6 0 0.671419 0.736946 -0.076849 4 6 0 0.566785 -0.657346 -0.209517 5 6 0 1.731283 -1.445183 -0.111538 6 6 0 2.974008 -0.858235 0.116592 7 1 0 4.044275 0.994026 0.428943 8 1 0 2.012325 2.401216 0.261948 9 1 0 1.658972 -2.526960 -0.212195 10 1 0 3.864980 -1.479407 0.192864 11 8 0 -1.677846 1.096910 -0.716586 12 8 0 -2.310766 -0.290473 1.361487 13 6 0 -0.508660 1.669376 -0.131948 14 6 0 -0.720555 -1.360044 -0.477117 15 1 0 -0.774183 -1.641630 -1.549024 16 1 0 -0.772700 -2.308936 0.094732 17 1 0 -0.770911 2.028885 0.887144 18 1 0 -0.319007 2.542400 -0.792158 19 16 0 -2.209712 -0.380206 -0.097170 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1767329 0.7298229 0.6086206 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8593802082 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\endo pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000194 -0.000054 -0.000075 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) = -0.779914415801E-01 A.U. after 12 cycles NFock= 11 Conv=0.71D-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 0.000048753 -0.000012251 -0.000002190 2 6 -0.000028686 0.000009835 0.000026066 3 6 -0.000029522 -0.000042221 -0.000006986 4 6 -0.000042494 -0.000034527 -0.000016166 5 6 -0.000024497 -0.000033196 0.000025288 6 6 0.000006605 0.000043306 0.000003541 7 1 -0.000008847 0.000004170 0.000001933 8 1 0.000009701 0.000011545 0.000003579 9 1 0.000002429 0.000008519 -0.000001775 10 1 -0.000003923 -0.000009690 -0.000002783 11 8 -0.000071580 0.000262738 0.000136069 12 8 0.000007030 -0.000024396 -0.000210075 13 6 0.000037926 -0.000086572 0.000019325 14 6 0.000000291 0.000013841 -0.000017488 15 1 0.000020634 -0.000005965 -0.000022728 16 1 -0.000033008 0.000039664 -0.000025168 17 1 -0.000007892 -0.000013329 -0.000022213 18 1 -0.000010037 0.000023253 -0.000011988 19 16 0.000127118 -0.000154724 0.000123759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000262738 RMS 0.000062599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000226986 RMS 0.000036339 Search for a local minimum. Step number 21 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 DE= -9.10D-07 DEPred=-5.41D-07 R= 1.68D+00 Trust test= 1.68D+00 RLast= 8.20D-03 DXMaxT set to 2.05D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00342 0.00878 0.01824 0.01899 0.02009 Eigenvalues --- 0.02034 0.02125 0.02153 0.02169 0.02231 Eigenvalues --- 0.02305 0.05026 0.06490 0.06855 0.08014 Eigenvalues --- 0.08410 0.11144 0.12276 0.12628 0.13251 Eigenvalues --- 0.15252 0.16000 0.16014 0.16045 0.16272 Eigenvalues --- 0.20251 0.21998 0.22523 0.22990 0.24668 Eigenvalues --- 0.25393 0.27696 0.33664 0.33686 0.33689 Eigenvalues --- 0.33786 0.36909 0.37173 0.37264 0.37435 Eigenvalues --- 0.39553 0.40182 0.40618 0.42685 0.42824 Eigenvalues --- 0.45304 0.48458 0.54052 0.55975 0.70117 Eigenvalues --- 1.20063 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-2.19506844D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.42535 -1.64442 0.12977 0.13210 -0.04280 Iteration 1 RMS(Cart)= 0.00199761 RMS(Int)= 0.00000250 Iteration 2 RMS(Cart)= 0.00000253 RMS(Int)= 0.00000140 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63322 -0.00003 -0.00018 -0.00007 -0.00024 2.63298 R2 2.64567 0.00002 0.00025 0.00003 0.00029 2.64596 R3 2.05649 0.00000 0.00001 0.00000 0.00001 2.05650 R4 2.65770 -0.00003 0.00046 -0.00020 0.00026 2.65796 R5 2.05953 -0.00001 0.00001 -0.00004 -0.00003 2.05950 R6 2.65411 0.00001 -0.00016 -0.00008 -0.00024 2.65387 R7 2.84405 0.00002 -0.00022 -0.00002 -0.00025 2.84381 R8 2.66334 0.00001 0.00016 0.00012 0.00028 2.66361 R9 2.81730 0.00007 0.00003 0.00000 0.00003 2.81733 R10 2.63270 -0.00002 -0.00021 -0.00002 -0.00022 2.63248 R11 2.05764 0.00001 -0.00005 0.00004 -0.00001 2.05763 R12 2.05755 0.00000 -0.00001 0.00002 0.00001 2.05756 R13 2.69676 0.00007 -0.00007 0.00001 -0.00005 2.69671 R14 3.18934 -0.00023 -0.00037 -0.00014 -0.00052 3.18883 R15 2.76827 -0.00020 0.00002 -0.00013 -0.00011 2.76816 R16 2.10140 -0.00002 0.00020 -0.00008 0.00012 2.10152 R17 2.09923 -0.00001 0.00028 -0.00007 0.00020 2.09943 R18 2.09679 0.00002 0.00004 -0.00008 -0.00004 2.09675 R19 2.09591 0.00002 -0.00009 0.00000 -0.00009 2.09582 R20 3.44430 0.00006 0.00003 0.00016 0.00019 3.44449 A1 2.08906 0.00001 0.00004 0.00002 0.00006 2.08912 A2 2.09747 0.00001 0.00010 0.00003 0.00013 2.09759 A3 2.09666 -0.00001 -0.00015 -0.00004 -0.00019 2.09647 A4 2.10895 0.00000 -0.00009 0.00005 -0.00003 2.10891 A5 2.08581 0.00002 0.00012 0.00007 0.00020 2.08601 A6 2.08842 -0.00001 -0.00003 -0.00013 -0.00016 2.08826 A7 2.08705 0.00000 -0.00006 0.00001 -0.00005 2.08700 A8 2.03882 0.00001 -0.00004 -0.00012 -0.00017 2.03865 A9 2.15697 -0.00001 0.00012 0.00012 0.00023 2.15721 A10 2.07924 0.00000 0.00012 0.00000 0.00012 2.07936 A11 2.15220 -0.00002 -0.00023 -0.00002 -0.00025 2.15195 A12 2.05157 0.00002 0.00012 0.00002 0.00014 2.05170 A13 2.10936 -0.00001 -0.00008 -0.00003 -0.00011 2.10925 A14 2.08756 0.00000 -0.00016 0.00002 -0.00013 2.08742 A15 2.08627 0.00001 0.00023 0.00000 0.00024 2.08650 A16 2.09271 0.00000 0.00006 -0.00005 0.00000 2.09271 A17 2.09487 -0.00001 -0.00015 -0.00002 -0.00017 2.09470 A18 2.09561 0.00001 0.00009 0.00007 0.00016 2.09577 A19 2.04758 0.00005 0.00008 0.00030 0.00037 2.04795 A20 1.99202 -0.00001 0.00022 0.00016 0.00037 1.99239 A21 1.93014 0.00001 0.00027 0.00000 0.00027 1.93042 A22 1.95497 -0.00001 0.00004 -0.00017 -0.00013 1.95484 A23 1.88801 -0.00001 -0.00019 -0.00002 -0.00021 1.88780 A24 1.78407 0.00002 -0.00010 -0.00005 -0.00015 1.78392 A25 1.90800 0.00000 -0.00029 0.00008 -0.00021 1.90779 A26 1.91214 0.00002 -0.00030 0.00019 -0.00010 1.91204 A27 1.92976 -0.00001 -0.00010 -0.00002 -0.00012 1.92964 A28 1.99840 -0.00001 -0.00017 -0.00020 -0.00038 1.99803 A29 1.85323 -0.00001 0.00094 -0.00006 0.00088 1.85411 A30 1.87373 -0.00002 0.00006 -0.00004 0.00002 1.87375 A31 1.89024 0.00002 -0.00033 0.00014 -0.00019 1.89005 A32 1.91089 -0.00004 -0.00058 -0.00008 -0.00066 1.91023 A33 1.70775 0.00000 -0.00047 -0.00007 -0.00054 1.70720 A34 1.87220 0.00003 0.00038 0.00010 0.00048 1.87268 D1 -0.00176 0.00000 -0.00003 0.00013 0.00009 -0.00166 D2 3.13801 0.00000 0.00014 -0.00010 0.00003 3.13804 D3 3.14151 0.00000 -0.00007 0.00016 0.00009 -3.14159 D4 -0.00191 0.00000 0.00010 -0.00007 0.00003 -0.00188 D5 0.00086 0.00000 -0.00035 -0.00014 -0.00049 0.00037 D6 -3.13888 0.00000 -0.00040 -0.00004 -0.00043 -3.13932 D7 3.14078 0.00000 -0.00031 -0.00017 -0.00049 3.14029 D8 0.00104 0.00000 -0.00036 -0.00007 -0.00043 0.00061 D9 0.00295 0.00000 0.00055 0.00005 0.00061 0.00356 D10 3.11741 0.00000 0.00119 0.00010 0.00129 3.11870 D11 -3.13681 0.00000 0.00039 0.00028 0.00067 -3.13614 D12 -0.02235 0.00000 0.00102 0.00033 0.00135 -0.02100 D13 -0.00321 0.00000 -0.00068 -0.00022 -0.00090 -0.00411 D14 -3.12402 0.00000 -0.00104 -0.00035 -0.00140 -3.12541 D15 -3.11573 0.00000 -0.00136 -0.00027 -0.00163 -3.11736 D16 0.04665 0.00000 -0.00172 -0.00040 -0.00212 0.04452 D17 2.86055 0.00004 0.00195 0.00143 0.00338 2.86393 D18 -1.28920 0.00003 0.00206 0.00152 0.00358 -1.28561 D19 0.84383 0.00003 0.00190 0.00151 0.00341 0.84724 D20 -0.30937 0.00004 0.00261 0.00148 0.00409 -0.30528 D21 1.82407 0.00003 0.00272 0.00157 0.00429 1.82836 D22 -2.32609 0.00003 0.00256 0.00156 0.00412 -2.32197 D23 0.00236 0.00000 0.00030 0.00021 0.00051 0.00288 D24 3.14053 0.00000 0.00032 0.00007 0.00038 3.14091 D25 3.12437 0.00000 0.00064 0.00034 0.00098 3.12534 D26 -0.02065 0.00000 0.00065 0.00019 0.00084 -0.01981 D27 1.77922 -0.00001 -0.00075 -0.00076 -0.00151 1.77771 D28 -2.46731 -0.00002 0.00015 -0.00073 -0.00058 -2.46789 D29 -0.32654 0.00000 -0.00049 -0.00072 -0.00121 -0.32775 D30 -1.34190 -0.00001 -0.00110 -0.00089 -0.00200 -1.34389 D31 0.69476 -0.00002 -0.00020 -0.00087 -0.00106 0.69370 D32 2.83553 0.00000 -0.00084 -0.00085 -0.00169 2.83384 D33 -0.00118 0.00000 0.00022 -0.00003 0.00019 -0.00100 D34 3.13856 0.00000 0.00026 -0.00013 0.00013 3.13869 D35 -3.13935 0.00000 0.00021 0.00011 0.00032 -3.13903 D36 0.00039 0.00000 0.00025 0.00001 0.00026 0.00065 D37 0.91221 0.00001 -0.00110 -0.00123 -0.00234 0.90988 D38 -1.24415 0.00001 -0.00146 -0.00133 -0.00279 -1.24694 D39 3.02664 0.00001 -0.00101 -0.00139 -0.00240 3.02424 D40 0.88710 0.00000 -0.00065 0.00022 -0.00043 0.88667 D41 -1.05909 -0.00002 -0.00069 0.00016 -0.00053 -1.05962 D42 0.72391 0.00002 0.00148 0.00073 0.00221 0.72612 D43 -1.25346 0.00005 0.00219 0.00082 0.00301 -1.25045 D44 -1.40297 0.00001 0.00193 0.00064 0.00257 -1.40040 D45 2.90284 0.00004 0.00264 0.00073 0.00337 2.90622 D46 2.88593 0.00001 0.00097 0.00067 0.00164 2.88757 D47 0.90856 0.00005 0.00169 0.00076 0.00244 0.91100 Item Value Threshold Converged? Maximum Force 0.000227 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.007622 0.001800 NO RMS Displacement 0.001998 0.001200 NO Predicted change in Energy=-4.690379D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.473219 0.392444 -0.878797 2 6 0 -1.080693 0.415154 -0.919721 3 6 0 -0.379014 1.634123 -0.910367 4 6 0 -1.090981 2.843362 -0.854786 5 6 0 -2.499515 2.809278 -0.814439 6 6 0 -3.185372 1.596818 -0.825658 7 1 0 -3.005411 -0.556768 -0.886500 8 1 0 -0.529202 -0.524083 -0.957674 9 1 0 -3.059053 3.742331 -0.770607 10 1 0 -4.273583 1.585092 -0.791370 11 8 0 1.771250 2.775715 -1.273419 12 8 0 1.410895 3.879715 1.026716 13 6 0 1.123558 1.552398 -0.926400 14 6 0 -0.433402 4.181357 -0.860996 15 1 0 -0.510016 4.628051 -1.873763 16 1 0 -0.958640 4.876672 -0.174933 17 1 0 1.508305 1.225375 0.064427 18 1 0 1.494372 0.859257 -1.711453 19 16 0 1.332365 4.157189 -0.409466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393313 0.000000 3 C 2.434843 1.406530 0.000000 4 C 2.813922 2.429098 1.404366 0.000000 5 C 2.417834 2.784955 2.426256 1.409524 0.000000 6 C 1.400180 2.415544 2.807884 2.437456 1.393049 7 H 1.088251 2.156450 3.420312 3.902169 3.404613 8 H 2.150685 1.089839 2.163943 3.415533 3.874784 9 H 3.402448 3.873791 3.412724 2.165303 1.088849 10 H 2.161334 3.402907 3.896695 3.422896 2.155569 11 O 4.883772 3.718996 2.461437 2.893475 4.295489 12 O 5.556832 4.690395 3.463921 3.297494 4.452751 13 C 3.779493 2.480341 1.504878 2.564352 3.836528 14 C 4.303142 3.821874 2.548293 1.490866 2.480643 15 H 4.773310 4.357105 3.147839 2.135638 2.896240 16 H 4.785152 4.524903 3.375048 2.148037 2.656573 17 H 4.175641 2.885812 2.163162 3.196737 4.398156 18 H 4.080810 2.730389 2.179846 3.369659 4.534132 19 S 5.373644 4.481745 3.089592 2.792322 4.082178 6 7 8 9 10 6 C 0.000000 7 H 2.161948 0.000000 8 H 3.401601 2.477447 0.000000 9 H 2.149933 4.300995 4.963611 0.000000 10 H 1.088814 2.490958 4.300775 2.475721 0.000000 11 O 5.114527 5.837092 4.034904 4.951666 6.179803 12 O 5.456059 6.545726 5.205307 4.819718 6.394061 13 C 4.310337 4.636654 2.654123 4.723803 5.398929 14 C 3.775504 5.391262 4.707409 2.663636 4.635993 15 H 4.176652 5.838152 5.232979 2.915311 4.959395 16 H 4.017365 5.849604 5.474053 2.460344 4.712042 17 H 4.791746 4.945091 2.873452 5.281393 5.855938 18 H 4.819609 4.788917 2.564501 5.470922 5.885804 19 S 5.209478 6.423804 5.067571 4.425730 6.179659 11 12 13 14 15 11 O 0.000000 12 O 2.576682 0.000000 13 C 1.427037 3.051824 0.000000 14 C 2.646963 2.656291 3.056114 0.000000 15 H 2.999289 3.558467 3.609114 1.109550 0.000000 16 H 3.615659 2.837707 3.993876 1.109062 1.774570 17 H 2.064589 2.825068 1.112075 3.655745 4.405497 18 H 1.985282 4.077708 1.110970 3.933947 4.271735 19 S 1.687455 1.464848 2.663787 1.822745 2.400051 16 17 18 19 16 H 0.000000 17 H 4.413058 0.000000 18 H 4.951543 1.813280 0.000000 19 S 2.412750 2.975074 3.549334 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 3.074633 0.532287 0.251148 2 6 0 1.929385 1.320000 0.155051 3 6 0 0.670784 0.736832 -0.077684 4 6 0 0.566707 -0.657349 -0.210618 5 6 0 1.731494 -1.445002 -0.112478 6 6 0 2.973759 -0.857766 0.116681 7 1 0 4.043153 0.994623 0.431438 8 1 0 2.010767 2.401373 0.263491 9 1 0 1.659382 -2.526731 -0.213742 10 1 0 3.865048 -1.478490 0.192981 11 8 0 -1.678978 1.095586 -0.716894 12 8 0 -2.307464 -0.289105 1.363233 13 6 0 -0.509071 1.669209 -0.134906 14 6 0 -0.720593 -1.360200 -0.478092 15 1 0 -0.775014 -1.640082 -1.550382 16 1 0 -0.772067 -2.309472 0.093092 17 1 0 -0.770695 2.032289 0.883149 18 1 0 -0.319569 2.540150 -0.798085 19 16 0 -2.209504 -0.380848 -0.095454 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1760639 0.7300590 0.6089128 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8759194784 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\endo pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000208 -0.000113 -0.000095 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) = -0.779924637973E-01 A.U. after 13 cycles NFock= 12 Conv=0.30D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024406 0.000029022 0.000001664 2 6 0.000021191 0.000051631 0.000026369 3 6 -0.000104023 -0.000105283 -0.000037874 4 6 -0.000095944 0.000000056 0.000011354 5 6 0.000070683 -0.000010057 0.000038410 6 6 0.000017540 -0.000031012 -0.000001296 7 1 -0.000002943 0.000003433 -0.000001899 8 1 0.000004530 -0.000000192 -0.000003561 9 1 -0.000002305 0.000002395 -0.000003321 10 1 0.000000826 -0.000003531 0.000000984 11 8 -0.000000099 0.000201893 0.000021334 12 8 -0.000016002 0.000022477 -0.000142862 13 6 0.000136985 -0.000158724 0.000038137 14 6 0.000018549 -0.000015216 0.000015513 15 1 0.000011004 0.000028170 0.000000071 16 1 -0.000052082 0.000073562 -0.000062830 17 1 -0.000031686 0.000008607 -0.000038234 18 1 -0.000029005 0.000043268 0.000009290 19 16 0.000077184 -0.000140497 0.000128751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201893 RMS 0.000061427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000145182 RMS 0.000030741 Search for a local minimum. Step number 22 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 DE= -1.02D-06 DEPred=-4.69D-07 R= 2.18D+00 TightC=F SS= 1.41D+00 RLast= 1.35D-02 DXNew= 3.4529D+00 4.0383D-02 Trust test= 2.18D+00 RLast= 1.35D-02 DXMaxT set to 2.05D+00 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00268 0.00502 0.01824 0.01942 0.02017 Eigenvalues --- 0.02050 0.02128 0.02153 0.02167 0.02253 Eigenvalues --- 0.02303 0.04884 0.06439 0.06668 0.08004 Eigenvalues --- 0.08236 0.11639 0.12328 0.12741 0.13310 Eigenvalues --- 0.15508 0.16000 0.16012 0.16087 0.16202 Eigenvalues --- 0.19769 0.22000 0.22565 0.22835 0.24645 Eigenvalues --- 0.25090 0.27467 0.33669 0.33687 0.33694 Eigenvalues --- 0.33786 0.37027 0.37238 0.37418 0.37835 Eigenvalues --- 0.39538 0.40202 0.40651 0.42876 0.44270 Eigenvalues --- 0.48455 0.49331 0.54350 0.56581 0.72185 Eigenvalues --- 1.08617 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.92691896D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.28839 -1.25382 -0.38750 0.40706 -0.05412 Iteration 1 RMS(Cart)= 0.00296393 RMS(Int)= 0.00000489 Iteration 2 RMS(Cart)= 0.00000583 RMS(Int)= 0.00000124 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63298 0.00000 -0.00027 0.00006 -0.00021 2.63277 R2 2.64596 -0.00004 0.00024 -0.00002 0.00022 2.64618 R3 2.05650 0.00000 0.00001 0.00001 0.00001 2.05651 R4 2.65796 -0.00005 0.00020 0.00005 0.00025 2.65821 R5 2.05950 0.00000 -0.00003 0.00003 0.00000 2.05950 R6 2.65387 0.00006 -0.00014 0.00002 -0.00012 2.65375 R7 2.84381 0.00010 -0.00006 0.00006 0.00000 2.84381 R8 2.66361 -0.00006 0.00018 -0.00006 0.00012 2.66374 R9 2.81733 0.00007 0.00019 -0.00009 0.00010 2.81743 R10 2.63248 0.00000 -0.00026 0.00005 -0.00021 2.63227 R11 2.05763 0.00000 0.00001 -0.00001 0.00000 2.05762 R12 2.05756 0.00000 0.00001 -0.00001 0.00001 2.05757 R13 2.69671 0.00010 0.00014 -0.00004 0.00010 2.69681 R14 3.18883 -0.00010 -0.00065 -0.00014 -0.00079 3.18804 R15 2.76816 -0.00015 -0.00040 0.00000 -0.00040 2.76776 R16 2.10152 -0.00005 0.00002 -0.00009 -0.00007 2.10145 R17 2.09943 -0.00004 0.00014 -0.00008 0.00006 2.09949 R18 2.09675 0.00001 0.00003 -0.00009 -0.00006 2.09669 R19 2.09582 0.00003 0.00000 -0.00004 -0.00005 2.09578 R20 3.44449 0.00004 0.00012 0.00012 0.00025 3.44473 A1 2.08912 0.00000 0.00006 -0.00003 0.00004 2.08916 A2 2.09759 0.00000 0.00020 -0.00002 0.00018 2.09777 A3 2.09647 0.00000 -0.00027 0.00005 -0.00022 2.09625 A4 2.10891 0.00000 -0.00004 0.00000 -0.00004 2.10888 A5 2.08601 0.00000 0.00026 -0.00006 0.00020 2.08621 A6 2.08826 0.00000 -0.00023 0.00006 -0.00016 2.08810 A7 2.08700 0.00000 -0.00006 0.00000 -0.00005 2.08695 A8 2.03865 0.00002 -0.00010 -0.00004 -0.00014 2.03851 A9 2.15721 -0.00002 0.00017 0.00004 0.00020 2.15741 A10 2.07936 -0.00001 0.00010 -0.00001 0.00009 2.07945 A11 2.15195 0.00001 -0.00022 -0.00005 -0.00027 2.15169 A12 2.05170 0.00000 0.00013 0.00006 0.00019 2.05189 A13 2.10925 0.00001 -0.00009 0.00003 -0.00006 2.10919 A14 2.08742 0.00000 -0.00018 0.00002 -0.00015 2.08727 A15 2.08650 0.00000 0.00027 -0.00005 0.00022 2.08672 A16 2.09271 0.00000 0.00002 0.00001 0.00002 2.09274 A17 2.09470 -0.00001 -0.00024 0.00003 -0.00021 2.09449 A18 2.09577 0.00000 0.00023 -0.00004 0.00019 2.09596 A19 2.04795 0.00002 0.00055 0.00008 0.00062 2.04857 A20 1.99239 -0.00002 0.00020 0.00014 0.00034 1.99272 A21 1.93042 -0.00001 0.00019 -0.00001 0.00019 1.93060 A22 1.95484 -0.00001 -0.00009 -0.00010 -0.00020 1.95465 A23 1.88780 0.00001 -0.00012 -0.00013 -0.00025 1.88755 A24 1.78392 0.00002 -0.00013 -0.00006 -0.00019 1.78373 A25 1.90779 0.00002 -0.00009 0.00017 0.00008 1.90786 A26 1.91204 0.00003 0.00011 0.00016 0.00027 1.91231 A27 1.92964 0.00001 -0.00027 0.00019 -0.00007 1.92957 A28 1.99803 -0.00003 -0.00045 -0.00030 -0.00075 1.99728 A29 1.85411 -0.00005 0.00056 -0.00019 0.00038 1.85449 A30 1.87375 -0.00001 -0.00003 0.00000 -0.00003 1.87372 A31 1.89005 0.00004 0.00016 0.00012 0.00029 1.89034 A32 1.91023 0.00001 -0.00058 0.00003 -0.00055 1.90968 A33 1.70720 0.00003 -0.00073 -0.00014 -0.00088 1.70632 A34 1.87268 0.00000 0.00051 0.00016 0.00067 1.87335 D1 -0.00166 0.00000 0.00003 -0.00010 -0.00007 -0.00173 D2 3.13804 0.00000 0.00000 0.00003 0.00003 3.13807 D3 -3.14159 0.00000 0.00003 -0.00006 -0.00004 3.14156 D4 -0.00188 0.00000 0.00000 0.00007 0.00006 -0.00182 D5 0.00037 0.00000 -0.00047 0.00006 -0.00042 -0.00005 D6 -3.13932 0.00000 -0.00043 0.00003 -0.00039 -3.13971 D7 3.14029 0.00000 -0.00047 0.00002 -0.00045 3.13984 D8 0.00061 0.00000 -0.00042 0.00000 -0.00042 0.00019 D9 0.00356 0.00000 0.00061 0.00009 0.00070 0.00426 D10 3.11870 -0.00001 0.00110 0.00006 0.00116 3.11987 D11 -3.13614 0.00000 0.00064 -0.00004 0.00060 -3.13554 D12 -0.02100 -0.00001 0.00113 -0.00007 0.00106 -0.01994 D13 -0.00411 0.00000 -0.00080 -0.00003 -0.00083 -0.00494 D14 -3.12541 0.00001 -0.00165 0.00000 -0.00166 -3.12707 D15 -3.11736 0.00001 -0.00132 0.00000 -0.00132 -3.11868 D16 0.04452 0.00001 -0.00218 0.00003 -0.00215 0.04238 D17 2.86393 0.00003 0.00397 0.00115 0.00512 2.86905 D18 -1.28561 0.00001 0.00411 0.00107 0.00518 -1.28043 D19 0.84724 0.00002 0.00406 0.00121 0.00528 0.85252 D20 -0.30528 0.00003 0.00448 0.00112 0.00560 -0.29968 D21 1.82836 0.00001 0.00462 0.00104 0.00566 1.83402 D22 -2.32197 0.00002 0.00457 0.00118 0.00576 -2.31621 D23 0.00288 0.00000 0.00036 -0.00002 0.00035 0.00322 D24 3.14091 0.00000 0.00033 0.00008 0.00041 3.14132 D25 3.12534 -0.00001 0.00117 -0.00004 0.00112 3.12646 D26 -0.01981 0.00000 0.00113 0.00005 0.00119 -0.01863 D27 1.77771 -0.00002 -0.00184 -0.00130 -0.00314 1.77457 D28 -2.46789 -0.00005 -0.00125 -0.00131 -0.00256 -2.47045 D29 -0.32775 -0.00001 -0.00158 -0.00122 -0.00280 -0.33054 D30 -1.34389 -0.00001 -0.00269 -0.00127 -0.00396 -1.34785 D31 0.69370 -0.00004 -0.00210 -0.00129 -0.00338 0.69032 D32 2.83384 -0.00001 -0.00242 -0.00119 -0.00361 2.83022 D33 -0.00100 0.00000 0.00028 0.00000 0.00028 -0.00071 D34 3.13869 0.00000 0.00023 0.00002 0.00025 3.13894 D35 -3.13903 0.00000 0.00031 -0.00009 0.00022 -3.13881 D36 0.00065 0.00000 0.00026 -0.00007 0.00019 0.00084 D37 0.90988 -0.00001 -0.00238 -0.00089 -0.00327 0.90660 D38 -1.24694 0.00001 -0.00268 -0.00087 -0.00356 -1.25050 D39 3.02424 -0.00001 -0.00247 -0.00098 -0.00346 3.02078 D40 0.88667 -0.00002 -0.00082 -0.00011 -0.00094 0.88574 D41 -1.05962 -0.00003 -0.00090 -0.00024 -0.00114 -1.06075 D42 0.72612 0.00003 0.00264 0.00121 0.00385 0.72998 D43 -1.25045 0.00001 0.00342 0.00119 0.00461 -1.24584 D44 -1.40040 0.00001 0.00282 0.00120 0.00401 -1.39639 D45 2.90622 -0.00001 0.00359 0.00118 0.00477 2.91099 D46 2.88757 0.00005 0.00210 0.00135 0.00345 2.89102 D47 0.91100 0.00002 0.00288 0.00133 0.00421 0.91521 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.010695 0.001800 NO RMS Displacement 0.002964 0.001200 NO Predicted change in Energy=-5.193728D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.472788 0.392620 -0.876695 2 6 0 -1.080387 0.415419 -0.918046 3 6 0 -0.378818 1.634617 -0.910668 4 6 0 -1.090952 2.843716 -0.855796 5 6 0 -2.499541 2.809547 -0.815171 6 6 0 -3.185159 1.597066 -0.825019 7 1 0 -3.005055 -0.556569 -0.882890 8 1 0 -0.528619 -0.523701 -0.954884 9 1 0 -3.059011 3.742682 -0.772271 10 1 0 -4.273371 1.585012 -0.790779 11 8 0 1.771578 2.777481 -1.271030 12 8 0 1.406269 3.874758 1.030402 13 6 0 1.123733 1.552900 -0.928570 14 6 0 -0.433177 4.181673 -0.862030 15 1 0 -0.506190 4.626922 -1.875666 16 1 0 -0.960315 4.877941 -0.178436 17 1 0 1.509649 1.221633 0.060351 18 1 0 1.493530 0.863136 -1.717112 19 16 0 1.331270 4.156626 -0.404897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393201 0.000000 3 C 2.434835 1.406662 0.000000 4 C 2.813855 2.429118 1.404302 0.000000 5 C 2.417858 2.785037 2.426323 1.409589 0.000000 6 C 1.400297 2.415576 2.807898 2.437373 1.392939 7 H 1.088258 2.156465 3.420407 3.902110 3.404536 8 H 2.150710 1.089840 2.163963 3.415485 3.874868 9 H 3.402569 3.873872 3.412700 2.165265 1.088847 10 H 2.161314 3.402835 3.896713 3.422916 2.155587 11 O 4.884435 3.719898 2.461748 2.893248 4.295497 12 O 5.550620 4.684756 3.460133 3.294981 4.449288 13 C 3.779405 2.480347 1.504879 2.564436 3.836683 14 C 4.303156 3.821870 2.548100 1.490918 2.480884 15 H 4.774386 4.357005 3.146638 2.135861 2.898439 16 H 4.784689 4.524992 3.375419 2.148012 2.655730 17 H 4.174340 2.883665 2.163271 3.199000 4.400183 18 H 4.081588 2.732033 2.179730 3.368102 4.532839 19 S 5.372262 4.480630 3.088808 2.791810 4.081429 6 7 8 9 10 6 C 0.000000 7 H 2.161928 0.000000 8 H 3.401724 2.477700 0.000000 9 H 2.149968 4.301012 4.963694 0.000000 10 H 1.088817 2.490678 4.300787 2.475996 0.000000 11 O 5.114836 5.838045 4.035921 4.951259 6.180132 12 O 5.450841 6.538893 5.199192 4.817240 6.388892 13 C 4.310362 4.636684 2.653909 4.723867 5.398958 14 C 3.775575 5.391283 4.707258 2.663789 4.636250 15 H 4.178607 5.839392 5.232328 2.918262 4.962040 16 H 4.016483 5.849027 5.474210 2.458857 4.711124 17 H 4.792290 4.943101 2.869046 5.284089 5.856601 18 H 4.819192 4.790485 2.567760 5.469016 5.885264 19 S 5.208261 6.422336 5.066275 4.425029 6.178520 11 12 13 14 15 11 O 0.000000 12 O 2.575667 0.000000 13 C 1.427088 3.050971 0.000000 14 C 2.645748 2.656888 3.055952 0.000000 15 H 2.995705 3.559281 3.606002 1.109521 0.000000 16 H 3.615099 2.840490 3.995229 1.109038 1.774777 17 H 2.064424 2.826793 1.112040 3.658852 4.405424 18 H 1.985200 4.077538 1.111001 3.931419 4.264986 19 S 1.687039 1.464636 2.663962 1.822875 2.400125 16 17 18 19 16 H 0.000000 17 H 4.418861 0.000000 18 H 4.950510 1.813327 0.000000 19 S 2.413078 2.976989 3.548988 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 3.073451 0.532738 0.252880 2 6 0 1.928260 1.320224 0.155850 3 6 0 0.670023 0.736883 -0.079203 4 6 0 0.566447 -0.657223 -0.212634 5 6 0 1.731340 -1.444735 -0.113695 6 6 0 2.973101 -0.857348 0.117140 7 1 0 4.041710 0.994956 0.434910 8 1 0 2.009050 2.401549 0.265223 9 1 0 1.659400 -2.526398 -0.215758 10 1 0 3.864622 -1.477695 0.193842 11 8 0 -1.680739 1.094009 -0.716844 12 8 0 -2.302130 -0.288018 1.365927 13 6 0 -0.509653 1.669338 -0.138800 14 6 0 -0.720823 -1.360103 -0.480463 15 1 0 -0.776871 -1.636802 -1.553465 16 1 0 -0.771044 -2.310856 0.088318 17 1 0 -0.769981 2.036880 0.877948 18 1 0 -0.320621 2.537319 -0.806033 19 16 0 -2.209137 -0.381596 -0.092756 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1748018 0.7304595 0.6093692 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8994968583 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\endo pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000177 -0.000189 -0.000110 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) = -0.779936318437E-01 A.U. after 13 cycles NFock= 12 Conv=0.46D-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 -0.000088253 0.000061302 0.000009043 2 6 0.000097914 0.000103156 0.000005318 3 6 -0.000131521 -0.000150133 -0.000051754 4 6 -0.000077749 0.000035486 0.000049579 5 6 0.000118845 0.000027475 0.000030762 6 6 0.000010532 -0.000106930 -0.000008036 7 1 0.000009570 0.000000139 -0.000004646 8 1 -0.000005844 -0.000002868 -0.000005235 9 1 -0.000012838 -0.000003894 0.000001137 10 1 0.000002661 0.000008395 0.000006907 11 8 0.000090317 0.000051246 -0.000111537 12 8 -0.000033527 0.000050634 0.000051883 13 6 0.000133521 -0.000144271 0.000021527 14 6 0.000010554 -0.000041498 0.000052900 15 1 -0.000000237 0.000028173 0.000010604 16 1 -0.000034859 0.000085739 -0.000089168 17 1 -0.000035659 0.000018037 -0.000027905 18 1 -0.000036977 0.000038383 0.000016880 19 16 -0.000016450 -0.000058572 0.000041743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150133 RMS 0.000061244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000107973 RMS 0.000033168 Search for a local minimum. Step number 23 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 DE= -1.17D-06 DEPred=-5.19D-07 R= 2.25D+00 TightC=F SS= 1.41D+00 RLast= 2.01D-02 DXNew= 3.4529D+00 6.0418D-02 Trust test= 2.25D+00 RLast= 2.01D-02 DXMaxT set to 2.05D+00 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00165 0.00420 0.01826 0.01894 0.02019 Eigenvalues --- 0.02037 0.02127 0.02153 0.02182 0.02282 Eigenvalues --- 0.02383 0.04879 0.06079 0.06484 0.07651 Eigenvalues --- 0.08063 0.11836 0.12271 0.12664 0.13342 Eigenvalues --- 0.15118 0.16000 0.16002 0.16051 0.16460 Eigenvalues --- 0.20182 0.22001 0.22683 0.23705 0.24697 Eigenvalues --- 0.25136 0.28041 0.33669 0.33683 0.33692 Eigenvalues --- 0.33780 0.37040 0.37239 0.37387 0.37634 Eigenvalues --- 0.39534 0.40120 0.40750 0.42910 0.43999 Eigenvalues --- 0.48451 0.52329 0.55718 0.58805 0.61899 Eigenvalues --- 1.17186 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-2.10671830D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.60642 -2.19852 -0.10023 0.96212 -0.26979 Iteration 1 RMS(Cart)= 0.00406893 RMS(Int)= 0.00000948 Iteration 2 RMS(Cart)= 0.00001164 RMS(Int)= 0.00000181 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63277 0.00004 -0.00012 0.00004 -0.00009 2.63268 R2 2.64618 -0.00008 0.00013 -0.00006 0.00007 2.64625 R3 2.05651 0.00000 0.00002 -0.00002 0.00000 2.05651 R4 2.65821 -0.00011 0.00006 -0.00005 0.00001 2.65822 R5 2.05950 0.00000 0.00002 -0.00001 0.00001 2.05951 R6 2.65375 0.00007 -0.00003 0.00005 0.00001 2.65376 R7 2.84381 0.00009 0.00016 0.00002 0.00017 2.84398 R8 2.66374 -0.00008 0.00003 -0.00002 0.00001 2.66374 R9 2.81743 0.00003 0.00008 -0.00003 0.00004 2.81747 R10 2.63227 0.00004 -0.00011 0.00003 -0.00008 2.63220 R11 2.05762 0.00000 0.00002 -0.00001 0.00001 2.05763 R12 2.05757 0.00000 0.00001 -0.00001 0.00000 2.05757 R13 2.69681 0.00008 0.00011 0.00005 0.00017 2.69697 R14 3.18804 0.00008 -0.00061 -0.00018 -0.00079 3.18725 R15 2.76776 0.00004 -0.00051 0.00007 -0.00044 2.76732 R16 2.10145 -0.00004 -0.00022 0.00003 -0.00019 2.10126 R17 2.09949 -0.00005 -0.00012 0.00005 -0.00007 2.09942 R18 2.09669 0.00000 -0.00012 0.00003 -0.00009 2.09660 R19 2.09578 0.00002 -0.00003 -0.00004 -0.00007 2.09571 R20 3.44473 0.00001 0.00035 0.00002 0.00037 3.44510 A1 2.08916 0.00000 0.00001 0.00001 0.00003 2.08918 A2 2.09777 -0.00001 0.00015 -0.00006 0.00009 2.09786 A3 2.09625 0.00001 -0.00016 0.00004 -0.00011 2.09614 A4 2.10888 0.00001 0.00000 0.00000 -0.00001 2.10887 A5 2.08621 -0.00001 0.00015 -0.00005 0.00010 2.08631 A6 2.08810 0.00000 -0.00014 0.00005 -0.00009 2.08800 A7 2.08695 0.00001 -0.00003 0.00000 -0.00003 2.08692 A8 2.03851 0.00000 -0.00014 -0.00009 -0.00022 2.03829 A9 2.15741 0.00000 0.00017 0.00009 0.00025 2.15766 A10 2.07945 -0.00002 0.00004 0.00000 0.00004 2.07950 A11 2.15169 0.00003 -0.00022 -0.00015 -0.00038 2.15131 A12 2.05189 -0.00001 0.00019 0.00015 0.00035 2.05224 A13 2.10919 0.00001 -0.00002 -0.00001 -0.00004 2.10915 A14 2.08727 0.00001 -0.00009 0.00005 -0.00004 2.08723 A15 2.08672 -0.00002 0.00011 -0.00004 0.00008 2.08680 A16 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A17 2.09449 0.00001 -0.00016 0.00005 -0.00010 2.09439 A18 2.09596 -0.00001 0.00015 -0.00005 0.00010 2.09606 A19 2.04857 -0.00003 0.00055 0.00028 0.00083 2.04940 A20 1.99272 -0.00001 0.00030 0.00022 0.00052 1.99325 A21 1.93060 -0.00003 0.00004 -0.00008 -0.00004 1.93057 A22 1.95465 0.00000 -0.00028 -0.00009 -0.00037 1.95427 A23 1.88755 0.00001 -0.00020 -0.00016 -0.00037 1.88718 A24 1.78373 0.00001 -0.00018 0.00005 -0.00013 1.78360 A25 1.90786 0.00002 0.00032 0.00006 0.00038 1.90825 A26 1.91231 0.00002 0.00056 0.00002 0.00058 1.91289 A27 1.92957 0.00004 0.00007 0.00024 0.00031 1.92988 A28 1.99728 -0.00004 -0.00094 -0.00023 -0.00118 1.99610 A29 1.85449 -0.00006 -0.00015 -0.00011 -0.00026 1.85423 A30 1.87372 0.00002 -0.00008 0.00005 -0.00003 1.87369 A31 1.89034 0.00002 0.00058 0.00004 0.00062 1.89096 A32 1.90968 0.00007 -0.00046 0.00016 -0.00030 1.90937 A33 1.70632 0.00005 -0.00092 -0.00016 -0.00109 1.70523 A34 1.87335 -0.00005 0.00071 0.00020 0.00091 1.87426 D1 -0.00173 0.00000 -0.00012 0.00005 -0.00007 -0.00180 D2 3.13807 0.00000 -0.00003 -0.00006 -0.00009 3.13798 D3 3.14156 0.00000 -0.00004 0.00004 0.00000 3.14156 D4 -0.00182 0.00000 0.00005 -0.00007 -0.00002 -0.00185 D5 -0.00005 0.00000 -0.00026 0.00003 -0.00023 -0.00028 D6 -3.13971 0.00000 -0.00022 0.00005 -0.00017 -3.13987 D7 3.13984 0.00000 -0.00034 0.00004 -0.00030 3.13955 D8 0.00019 0.00000 -0.00029 0.00006 -0.00023 -0.00005 D9 0.00426 0.00000 0.00054 -0.00012 0.00042 0.00468 D10 3.11987 -0.00001 0.00068 -0.00009 0.00059 3.12046 D11 -3.13554 0.00000 0.00045 -0.00001 0.00044 -3.13510 D12 -0.01994 -0.00001 0.00059 0.00002 0.00061 -0.01933 D13 -0.00494 0.00000 -0.00058 0.00011 -0.00047 -0.00541 D14 -3.12707 0.00001 -0.00136 0.00021 -0.00116 -3.12823 D15 -3.11868 0.00001 -0.00072 0.00008 -0.00064 -3.11932 D16 0.04238 0.00001 -0.00151 0.00018 -0.00133 0.04105 D17 2.86905 0.00001 0.00526 0.00150 0.00676 2.87581 D18 -1.28043 0.00000 0.00524 0.00139 0.00663 -1.27380 D19 0.85252 0.00001 0.00549 0.00135 0.00684 0.85936 D20 -0.29968 0.00001 0.00540 0.00153 0.00693 -0.29275 D21 1.83402 -0.00001 0.00538 0.00142 0.00680 1.84082 D22 -2.31621 0.00000 0.00563 0.00138 0.00701 -2.30920 D23 0.00322 0.00000 0.00020 -0.00003 0.00018 0.00340 D24 3.14132 0.00000 0.00032 -0.00010 0.00022 3.14154 D25 3.12646 -0.00001 0.00094 -0.00013 0.00081 3.12728 D26 -0.01863 -0.00001 0.00106 -0.00020 0.00086 -0.01777 D27 1.77457 -0.00003 -0.00392 -0.00175 -0.00567 1.76889 D28 -2.47045 -0.00006 -0.00372 -0.00173 -0.00545 -2.47590 D29 -0.33054 -0.00003 -0.00360 -0.00166 -0.00526 -0.33580 D30 -1.34785 -0.00002 -0.00469 -0.00165 -0.00634 -1.35420 D31 0.69032 -0.00005 -0.00449 -0.00163 -0.00613 0.68419 D32 2.83022 -0.00002 -0.00437 -0.00156 -0.00593 2.82429 D33 -0.00071 0.00000 0.00022 -0.00004 0.00018 -0.00054 D34 3.13894 0.00000 0.00017 -0.00006 0.00011 3.13905 D35 -3.13881 0.00000 0.00010 0.00003 0.00013 -3.13868 D36 0.00084 0.00000 0.00006 0.00001 0.00007 0.00091 D37 0.90660 -0.00004 -0.00328 -0.00147 -0.00475 0.90186 D38 -1.25050 0.00000 -0.00339 -0.00139 -0.00479 -1.25528 D39 3.02078 -0.00004 -0.00359 -0.00142 -0.00501 3.01577 D40 0.88574 -0.00003 -0.00110 0.00025 -0.00085 0.88489 D41 -1.06075 -0.00002 -0.00135 0.00006 -0.00129 -1.06204 D42 0.72998 0.00004 0.00439 0.00142 0.00581 0.73579 D43 -1.24584 -0.00004 0.00506 0.00126 0.00632 -1.23952 D44 -1.39639 0.00003 0.00434 0.00152 0.00586 -1.39052 D45 2.91099 -0.00005 0.00501 0.00136 0.00637 2.91735 D46 2.89102 0.00008 0.00427 0.00160 0.00587 2.89689 D47 0.91521 0.00000 0.00493 0.00144 0.00637 0.92159 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.013441 0.001800 NO RMS Displacement 0.004070 0.001200 NO Predicted change in Energy=-4.470843D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.472240 0.392890 -0.874249 2 6 0 -1.079921 0.415859 -0.916720 3 6 0 -0.378552 1.635189 -0.911438 4 6 0 -1.090868 2.844207 -0.857022 5 6 0 -2.499425 2.809876 -0.815318 6 6 0 -3.184810 1.597297 -0.823455 7 1 0 -3.004442 -0.556344 -0.878822 8 1 0 -0.527930 -0.523165 -0.952786 9 1 0 -3.058966 3.743001 -0.772973 10 1 0 -4.272997 1.584974 -0.788505 11 8 0 1.772458 2.779576 -1.267155 12 8 0 1.399156 3.868887 1.035872 13 6 0 1.124063 1.553379 -0.931213 14 6 0 -0.432786 4.182035 -0.864013 15 1 0 -0.500395 4.624766 -1.879074 16 1 0 -0.962767 4.880608 -0.185040 17 1 0 1.510789 1.216513 0.055382 18 1 0 1.492634 0.868136 -1.724210 19 16 0 1.329645 4.155796 -0.398467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393156 0.000000 3 C 2.434794 1.406667 0.000000 4 C 2.813795 2.429107 1.404308 0.000000 5 C 2.417857 2.785067 2.426362 1.409593 0.000000 6 C 1.400333 2.415586 2.807893 2.437315 1.392899 7 H 1.088258 2.156478 3.420407 3.902050 3.404485 8 H 2.150736 1.089844 2.163912 3.415445 3.874900 9 H 3.402609 3.873908 3.412721 2.165250 1.088853 10 H 2.161282 3.402794 3.896709 3.422910 2.155612 11 O 4.885500 3.721025 2.462316 2.893272 4.295819 12 O 5.542456 4.677803 3.455672 3.291388 4.443798 13 C 3.779335 2.480263 1.504970 2.564695 3.836911 14 C 4.303150 3.821733 2.547864 1.490940 2.481167 15 H 4.775628 4.356246 3.144636 2.136267 2.901986 16 H 4.784676 4.525822 3.376641 2.148231 2.654524 17 H 4.172180 2.880591 2.163247 3.201638 4.402129 18 H 4.082710 2.733977 2.179519 3.366208 4.531333 19 S 5.370303 4.479031 3.087804 2.790953 4.080079 6 7 8 9 10 6 C 0.000000 7 H 2.161891 0.000000 8 H 3.401779 2.477838 0.000000 9 H 2.149984 4.300994 4.963733 0.000000 10 H 1.088818 2.490508 4.300786 2.476125 0.000000 11 O 5.115581 5.839344 4.037166 4.951269 6.180915 12 O 5.443341 6.529962 5.192161 4.812756 6.381060 13 C 4.310445 4.636618 2.653597 4.724111 5.399039 14 C 3.775732 5.391277 4.706999 2.664181 4.636556 15 H 4.181625 5.840776 5.230675 2.923569 4.966106 16 H 4.015617 5.848950 5.475333 2.456393 4.709883 17 H 4.792286 4.939946 2.863434 5.286963 5.856628 18 H 4.818871 4.792444 2.571671 5.466879 5.884888 19 S 5.206423 6.420227 5.064635 4.423863 6.176638 11 12 13 14 15 11 O 0.000000 12 O 2.574857 0.000000 13 C 1.427176 3.050685 0.000000 14 C 2.644337 2.657750 3.055835 0.000000 15 H 2.990825 3.560415 3.601489 1.109473 0.000000 16 H 3.614798 2.844799 3.997760 1.109003 1.774540 17 H 2.064156 2.830002 1.111938 3.662934 4.404903 18 H 1.985146 4.078149 1.110966 3.927990 4.255399 19 S 1.686619 1.464403 2.664330 1.823070 2.400245 16 17 18 19 16 H 0.000000 17 H 4.427399 0.000000 18 H 4.949542 1.813462 0.000000 19 S 2.413722 2.979626 3.548643 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 3.071947 0.533003 0.255050 2 6 0 1.926888 1.320405 0.156454 3 6 0 0.669164 0.737083 -0.081408 4 6 0 0.565977 -0.656989 -0.215560 5 6 0 1.730780 -1.444446 -0.115087 6 6 0 2.972035 -0.857038 0.118164 7 1 0 4.039850 0.995109 0.439246 8 1 0 2.007233 2.401668 0.266791 9 1 0 1.659080 -2.526059 -0.217915 10 1 0 3.863583 -1.477212 0.195950 11 8 0 -1.683267 1.092753 -0.715888 12 8 0 -2.294848 -0.288020 1.369615 13 6 0 -0.510277 1.669836 -0.143260 14 6 0 -0.721203 -1.359509 -0.484889 15 1 0 -0.779515 -1.630704 -1.559125 16 1 0 -0.770019 -2.313289 0.078855 17 1 0 -0.768346 2.042469 0.872097 18 1 0 -0.321896 2.534131 -0.815385 19 16 0 -2.208558 -0.382377 -0.089195 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1727699 0.7310273 0.6099768 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9268491457 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\endo pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000032 -0.000264 -0.000121 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) = -0.779950630477E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000124472 0.000070041 0.000010847 2 6 0.000127659 0.000093487 -0.000007290 3 6 -0.000089663 -0.000119920 -0.000055781 4 6 -0.000063665 0.000069889 0.000074631 5 6 0.000141448 0.000056791 0.000023029 6 6 0.000003006 -0.000142589 -0.000011466 7 1 0.000016204 -0.000004521 -0.000006710 8 1 -0.000014450 -0.000007766 -0.000007838 9 1 -0.000013020 -0.000008676 0.000004637 10 1 0.000003213 0.000016197 0.000009090 11 8 0.000163953 -0.000124502 -0.000234056 12 8 -0.000061829 0.000070047 0.000237529 13 6 0.000060004 -0.000065155 -0.000012323 14 6 0.000022407 -0.000044693 0.000107120 15 1 -0.000006199 -0.000001051 -0.000003748 16 1 -0.000003009 0.000068558 -0.000090005 17 1 -0.000016455 0.000011795 -0.000000003 18 1 -0.000022123 0.000016963 0.000012516 19 16 -0.000123009 0.000045105 -0.000050178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237529 RMS 0.000078286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000254762 RMS 0.000051139 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 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -1.43D-06 DEPred=-4.47D-07 R= 3.20D+00 TightC=F SS= 1.41D+00 RLast= 2.82D-02 DXNew= 3.4529D+00 8.4472D-02 Trust test= 3.20D+00 RLast= 2.82D-02 DXMaxT set to 2.05D+00 ITU= 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00083 0.00387 0.01778 0.01834 0.02016 Eigenvalues --- 0.02031 0.02128 0.02153 0.02189 0.02282 Eigenvalues --- 0.02418 0.04927 0.05522 0.06518 0.07501 Eigenvalues --- 0.08068 0.11567 0.12279 0.12397 0.13359 Eigenvalues --- 0.14758 0.15999 0.16003 0.16036 0.16440 Eigenvalues --- 0.20665 0.22001 0.22663 0.23612 0.24693 Eigenvalues --- 0.25245 0.28633 0.33659 0.33672 0.33690 Eigenvalues --- 0.33776 0.36735 0.37060 0.37248 0.37446 Eigenvalues --- 0.39552 0.40116 0.40797 0.42948 0.43466 Eigenvalues --- 0.47847 0.48463 0.54478 0.56558 0.62734 Eigenvalues --- 1.45374 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-3.50944228D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.94377 -4.46443 0.83749 1.50326 -0.82009 Iteration 1 RMS(Cart)= 0.00849746 RMS(Int)= 0.00004241 Iteration 2 RMS(Cart)= 0.00005231 RMS(Int)= 0.00000804 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000804 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63268 0.00006 0.00010 0.00003 0.00014 2.63282 R2 2.64625 -0.00009 -0.00015 0.00003 -0.00012 2.64613 R3 2.05651 0.00000 -0.00002 0.00002 -0.00001 2.05650 R4 2.65822 -0.00009 -0.00017 0.00000 -0.00017 2.65804 R5 2.05951 0.00000 0.00004 -0.00002 0.00002 2.05952 R6 2.65376 0.00007 0.00018 0.00005 0.00023 2.65398 R7 2.84398 0.00006 0.00043 -0.00005 0.00038 2.84436 R8 2.66374 -0.00009 -0.00019 -0.00006 -0.00025 2.66350 R9 2.81747 -0.00002 -0.00015 -0.00008 -0.00023 2.81724 R10 2.63220 0.00006 0.00010 0.00004 0.00014 2.63233 R11 2.05763 0.00000 0.00001 0.00001 0.00001 2.05765 R12 2.05757 0.00000 -0.00003 0.00002 0.00000 2.05756 R13 2.69697 0.00004 0.00020 -0.00004 0.00016 2.69714 R14 3.18725 0.00025 -0.00087 -0.00009 -0.00096 3.18629 R15 2.76732 0.00022 -0.00044 -0.00014 -0.00058 2.76674 R16 2.10126 -0.00001 -0.00036 0.00009 -0.00028 2.10098 R17 2.09942 -0.00003 -0.00019 0.00005 -0.00014 2.09929 R18 2.09660 0.00000 -0.00020 0.00008 -0.00012 2.09648 R19 2.09571 -0.00001 -0.00019 -0.00008 -0.00026 2.09545 R20 3.44510 -0.00006 0.00071 0.00001 0.00072 3.44582 A1 2.08918 -0.00001 0.00001 0.00002 0.00003 2.08921 A2 2.09786 -0.00001 -0.00006 -0.00002 -0.00008 2.09778 A3 2.09614 0.00002 0.00005 0.00000 0.00005 2.09619 A4 2.10887 0.00001 0.00001 -0.00001 -0.00001 2.10886 A5 2.08631 -0.00002 -0.00009 0.00001 -0.00008 2.08624 A6 2.08800 0.00001 0.00008 0.00000 0.00008 2.08809 A7 2.08692 0.00000 -0.00003 -0.00004 -0.00006 2.08686 A8 2.03829 -0.00002 -0.00042 -0.00005 -0.00045 2.03785 A9 2.15766 0.00001 0.00044 0.00009 0.00050 2.15816 A10 2.07950 -0.00002 0.00001 0.00007 0.00009 2.07958 A11 2.15131 0.00003 -0.00072 -0.00028 -0.00103 2.15028 A12 2.05224 -0.00001 0.00072 0.00021 0.00095 2.05318 A13 2.10915 0.00002 0.00000 -0.00004 -0.00004 2.10911 A14 2.08723 0.00001 0.00012 -0.00002 0.00010 2.08733 A15 2.08680 -0.00002 -0.00012 0.00006 -0.00006 2.08674 A16 2.09274 0.00000 0.00000 0.00000 0.00000 2.09274 A17 2.09439 0.00002 0.00006 0.00001 0.00006 2.09445 A18 2.09606 -0.00001 -0.00006 0.00000 -0.00006 2.09599 A19 2.04940 -0.00008 0.00126 0.00018 0.00142 2.05082 A20 1.99325 0.00000 0.00113 0.00035 0.00146 1.99471 A21 1.93057 -0.00004 -0.00035 -0.00004 -0.00039 1.93018 A22 1.95427 0.00001 -0.00076 0.00003 -0.00072 1.95355 A23 1.88718 0.00001 -0.00077 -0.00015 -0.00091 1.88628 A24 1.78360 0.00000 -0.00008 -0.00012 -0.00019 1.78340 A25 1.90825 0.00001 0.00087 -0.00010 0.00077 1.90902 A26 1.91289 -0.00002 0.00106 -0.00014 0.00093 1.91382 A27 1.92988 0.00006 0.00112 0.00024 0.00137 1.93125 A28 1.99610 -0.00003 -0.00218 -0.00031 -0.00252 1.99357 A29 1.85423 -0.00004 -0.00108 0.00015 -0.00093 1.85329 A30 1.87369 0.00004 0.00001 -0.00005 -0.00003 1.87366 A31 1.89096 -0.00001 0.00109 0.00013 0.00124 1.89219 A32 1.90937 0.00014 -0.00021 0.00033 0.00013 1.90950 A33 1.70523 0.00005 -0.00169 -0.00031 -0.00202 1.70321 A34 1.87426 -0.00010 0.00162 0.00006 0.00168 1.87594 D1 -0.00180 0.00000 -0.00012 -0.00017 -0.00029 -0.00209 D2 3.13798 0.00000 -0.00020 -0.00008 -0.00028 3.13770 D3 3.14156 0.00000 -0.00001 -0.00010 -0.00011 3.14144 D4 -0.00185 0.00000 -0.00009 -0.00001 -0.00011 -0.00195 D5 -0.00028 0.00000 -0.00001 0.00012 0.00011 -0.00017 D6 -3.13987 0.00000 0.00009 0.00010 0.00019 -3.13968 D7 3.13955 0.00000 -0.00012 0.00005 -0.00006 3.13948 D8 -0.00005 0.00001 -0.00002 0.00003 0.00001 -0.00003 D9 0.00468 0.00000 0.00018 0.00000 0.00019 0.00487 D10 3.12046 0.00000 0.00013 -0.00020 -0.00008 3.12038 D11 -3.13510 0.00000 0.00027 -0.00008 0.00018 -3.13492 D12 -0.01933 -0.00001 0.00021 -0.00029 -0.00008 -0.01941 D13 -0.00541 0.00000 -0.00012 0.00020 0.00008 -0.00532 D14 -3.12823 0.00001 -0.00058 0.00039 -0.00019 -3.12842 D15 -3.11932 0.00000 -0.00005 0.00042 0.00038 -3.11894 D16 0.04105 0.00001 -0.00051 0.00061 0.00011 0.04115 D17 2.87581 -0.00001 0.01120 0.00187 0.01307 2.88888 D18 -1.27380 -0.00002 0.01074 0.00191 0.01264 -1.26116 D19 0.85936 -0.00001 0.01107 0.00177 0.01285 0.87221 D20 -0.29275 -0.00001 0.01113 0.00165 0.01279 -0.27997 D21 1.84082 -0.00002 0.01067 0.00169 0.01236 1.85318 D22 -2.30920 -0.00002 0.01101 0.00155 0.01257 -2.29664 D23 0.00340 0.00001 -0.00001 -0.00025 -0.00026 0.00314 D24 3.14154 0.00000 0.00007 -0.00013 -0.00006 3.14148 D25 3.12728 -0.00001 0.00042 -0.00043 -0.00002 3.12726 D26 -0.01777 -0.00001 0.00050 -0.00032 0.00018 -0.01759 D27 1.76889 -0.00004 -0.01136 -0.00294 -0.01430 1.75459 D28 -2.47590 -0.00006 -0.01138 -0.00270 -0.01407 -2.48998 D29 -0.33580 -0.00005 -0.01067 -0.00257 -0.01323 -0.34903 D30 -1.35420 -0.00002 -0.01181 -0.00275 -0.01457 -1.36877 D31 0.68419 -0.00005 -0.01183 -0.00251 -0.01434 0.66985 D32 2.82429 -0.00004 -0.01112 -0.00238 -0.01349 2.81080 D33 -0.00054 0.00000 0.00007 0.00009 0.00016 -0.00038 D34 3.13905 -0.00001 -0.00003 0.00011 0.00008 3.13914 D35 -3.13868 0.00000 -0.00001 -0.00003 -0.00004 -3.13871 D36 0.00091 0.00000 -0.00010 -0.00001 -0.00011 0.00080 D37 0.90186 -0.00006 -0.00864 -0.00167 -0.01031 0.89155 D38 -1.25528 -0.00003 -0.00838 -0.00175 -0.01013 -1.26541 D39 3.01577 -0.00005 -0.00902 -0.00152 -0.01055 3.00522 D40 0.88489 -0.00005 -0.00076 -0.00009 -0.00084 0.88405 D41 -1.06204 0.00000 -0.00175 -0.00012 -0.00185 -1.06389 D42 0.73579 0.00005 0.01064 0.00217 0.01281 0.74859 D43 -1.23952 -0.00009 0.01108 0.00192 0.01300 -1.22652 D44 -1.39052 0.00006 0.01069 0.00258 0.01327 -1.37725 D45 2.91735 -0.00007 0.01113 0.00233 0.01347 2.93082 D46 2.89689 0.00010 0.01140 0.00237 0.01376 2.91066 D47 0.92159 -0.00004 0.01184 0.00211 0.01396 0.93554 Item Value Threshold Converged? Maximum Force 0.000255 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.030653 0.001800 NO RMS Displacement 0.008501 0.001200 NO Predicted change in Energy=-3.952958D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.471220 0.393482 -0.870126 2 6 0 -1.078928 0.416842 -0.915501 3 6 0 -0.378001 1.636330 -0.913357 4 6 0 -1.090733 2.845241 -0.858917 5 6 0 -2.499051 2.810535 -0.813936 6 6 0 -3.184067 1.597648 -0.819187 7 1 0 -3.003047 -0.555967 -0.872393 8 1 0 -0.526775 -0.522103 -0.951403 9 1 0 -3.058879 3.743490 -0.771493 10 1 0 -4.272168 1.585056 -0.781796 11 8 0 1.774994 2.783273 -1.258373 12 8 0 1.383316 3.858626 1.047543 13 6 0 1.124761 1.554304 -0.936023 14 6 0 -0.431863 4.182528 -0.868935 15 1 0 -0.487776 4.618420 -1.887591 16 1 0 -0.967498 4.887429 -0.201261 17 1 0 1.512225 1.206329 0.046253 18 1 0 1.491310 0.877932 -1.737426 19 16 0 1.326045 4.154089 -0.385285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393228 0.000000 3 C 2.434771 1.406575 0.000000 4 C 2.813715 2.429087 1.404427 0.000000 5 C 2.417866 2.785108 2.426416 1.409463 0.000000 6 C 1.400272 2.415614 2.807913 2.437235 1.392971 7 H 1.088254 2.156490 3.420338 3.901966 3.404521 8 H 2.150761 1.089854 2.163889 3.415496 3.874951 9 H 3.402591 3.873956 3.412822 2.165201 1.088860 10 H 2.161264 3.402849 3.896726 3.422797 2.155638 11 O 4.887962 3.723228 2.463717 2.894097 4.297176 12 O 5.526493 4.664982 3.447603 3.283665 4.431294 13 C 3.779277 2.480017 1.505169 2.565322 3.837320 14 C 4.303005 3.821158 2.547155 1.490821 2.481664 15 H 4.776965 4.352893 3.139115 2.136795 2.909710 16 H 4.785825 4.528653 3.379975 2.149006 2.652266 17 H 4.167531 2.874428 2.163032 3.206362 4.404967 18 H 4.085162 2.737570 2.179124 3.362890 4.528881 19 S 5.366234 4.475716 3.085732 2.788948 4.076793 6 7 8 9 10 6 C 0.000000 7 H 2.161865 0.000000 8 H 3.401769 2.477763 0.000000 9 H 2.150019 4.301004 4.963790 0.000000 10 H 1.088816 2.490554 4.300797 2.476089 0.000000 11 O 5.117703 5.842018 4.039540 4.952312 6.183124 12 O 5.427494 6.512677 5.180253 4.801588 6.363969 13 C 4.310630 4.636387 2.653163 4.724664 5.399219 14 C 3.776070 5.391134 4.706311 2.665232 4.637068 15 H 4.187665 5.842217 5.225223 2.936282 4.974506 16 H 4.014682 5.850166 5.479050 2.451048 4.707816 17 H 4.791376 4.933283 2.853124 5.291587 5.855622 18 H 4.818746 4.796206 2.578875 5.463394 5.884805 19 S 5.202382 6.415835 5.061641 4.421008 6.172289 11 12 13 14 15 11 O 0.000000 12 O 2.574305 0.000000 13 C 1.427262 3.051439 0.000000 14 C 2.641929 2.659450 3.055345 0.000000 15 H 2.980572 3.562764 3.590900 1.109409 0.000000 16 H 3.614722 2.853817 4.003391 1.108864 1.773755 17 H 2.063456 2.837936 1.111792 3.670805 4.402514 18 H 1.985017 4.080717 1.110894 3.920870 4.234452 19 S 1.686112 1.464095 2.665091 1.823450 2.400516 16 17 18 19 16 H 0.000000 17 H 4.445311 0.000000 18 H 4.947889 1.813779 0.000000 19 S 2.414952 2.984992 3.548070 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 3.069117 0.533027 0.258946 2 6 0 1.924397 1.320629 0.157053 3 6 0 0.667584 0.737640 -0.085840 4 6 0 0.564856 -0.656439 -0.221511 5 6 0 1.729085 -1.444037 -0.117365 6 6 0 2.969612 -0.856845 0.120686 7 1 0 4.036357 0.994985 0.446936 8 1 0 2.004488 2.401781 0.268754 9 1 0 1.657749 -2.525577 -0.221270 10 1 0 3.860797 -1.477190 0.201200 11 8 0 -1.688647 1.091851 -0.712429 12 8 0 -2.280039 -0.290728 1.377014 13 6 0 -0.511353 1.671144 -0.150757 14 6 0 -0.722015 -1.357333 -0.495842 15 1 0 -0.784456 -1.614687 -1.573180 16 1 0 -0.768894 -2.318661 0.054821 17 1 0 -0.764263 2.052669 0.862434 18 1 0 -0.324414 2.528853 -0.831548 19 16 0 -2.207223 -0.383618 -0.082315 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1682389 0.7322140 0.6111874 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.9754855538 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\endo pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000323 -0.000546 -0.000206 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) = -0.779979779906E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-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 -0.000103246 0.000063989 0.000012147 2 6 0.000097866 0.000056777 -0.000023852 3 6 -0.000000095 -0.000049907 -0.000043614 4 6 -0.000038720 0.000053167 0.000081888 5 6 0.000111055 0.000057634 0.000006618 6 6 0.000003513 -0.000126141 -0.000011083 7 1 0.000014344 -0.000004965 -0.000007190 8 1 -0.000016563 -0.000003902 -0.000006177 9 1 -0.000005645 -0.000009988 0.000011391 10 1 0.000004122 0.000014526 0.000008438 11 8 0.000225539 -0.000326659 -0.000378063 12 8 -0.000119020 0.000088431 0.000421312 13 6 -0.000081721 0.000035885 -0.000059038 14 6 0.000115648 0.000019048 0.000189611 15 1 -0.000005535 -0.000056369 -0.000045428 16 1 0.000034556 0.000016154 -0.000053103 17 1 0.000019686 -0.000014296 0.000038272 18 1 0.000009478 -0.000027854 0.000002090 19 16 -0.000265262 0.000214467 -0.000144218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000421312 RMS 0.000117532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000476806 RMS 0.000081232 Search for a local minimum. Step number 25 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -2.91D-06 DEPred=-3.95D-08 R= 7.37D+01 TightC=F SS= 1.41D+00 RLast= 5.98D-02 DXNew= 3.4529D+00 1.7942D-01 Trust test= 7.37D+01 RLast= 5.98D-02 DXMaxT set to 2.05D+00 ITU= 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00042 0.00375 0.01652 0.01834 0.02010 Eigenvalues --- 0.02031 0.02127 0.02154 0.02188 0.02249 Eigenvalues --- 0.02317 0.04971 0.05305 0.06585 0.07613 Eigenvalues --- 0.08113 0.11210 0.12290 0.12321 0.13324 Eigenvalues --- 0.14587 0.15999 0.16004 0.16029 0.16292 Eigenvalues --- 0.20570 0.21999 0.22595 0.23040 0.24642 Eigenvalues --- 0.25041 0.28184 0.33651 0.33671 0.33690 Eigenvalues --- 0.33785 0.36084 0.37076 0.37249 0.37584 Eigenvalues --- 0.39568 0.40086 0.40808 0.42260 0.42973 Eigenvalues --- 0.45140 0.48462 0.54203 0.57195 0.63144 Eigenvalues --- 1.69692 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-6.49479000D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.70065 -5.43456 2.65602 0.57590 -0.49801 Iteration 1 RMS(Cart)= 0.01456686 RMS(Int)= 0.00012557 Iteration 2 RMS(Cart)= 0.00015481 RMS(Int)= 0.00002413 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63282 0.00005 0.00049 -0.00008 0.00042 2.63324 R2 2.64613 -0.00008 -0.00037 -0.00007 -0.00043 2.64570 R3 2.05650 0.00000 -0.00001 0.00000 -0.00002 2.05649 R4 2.65804 -0.00005 -0.00039 -0.00001 -0.00041 2.65763 R5 2.05952 0.00000 0.00002 -0.00002 0.00000 2.05952 R6 2.65398 0.00004 0.00047 0.00005 0.00050 2.65448 R7 2.84436 -0.00002 0.00042 -0.00005 0.00037 2.84473 R8 2.66350 -0.00007 -0.00055 -0.00003 -0.00059 2.66291 R9 2.81724 -0.00005 -0.00072 0.00020 -0.00053 2.81671 R10 2.63233 0.00005 0.00048 -0.00007 0.00042 2.63275 R11 2.05765 -0.00001 0.00000 0.00000 -0.00001 2.05764 R12 2.05756 0.00000 -0.00001 -0.00001 -0.00002 2.05754 R13 2.69714 0.00001 -0.00005 0.00011 0.00007 2.69721 R14 3.18629 0.00048 -0.00062 0.00006 -0.00054 3.18575 R15 2.76674 0.00039 -0.00039 -0.00007 -0.00046 2.76627 R16 2.10098 0.00005 -0.00015 0.00006 -0.00010 2.10089 R17 2.09929 0.00002 -0.00009 0.00008 -0.00001 2.09927 R18 2.09648 0.00002 -0.00010 0.00013 0.00003 2.09651 R19 2.09545 -0.00004 -0.00057 -0.00003 -0.00060 2.09484 R20 3.44582 -0.00020 0.00101 -0.00009 0.00091 3.44673 A1 2.08921 -0.00001 0.00003 0.00004 0.00008 2.08929 A2 2.09778 -0.00001 -0.00041 0.00007 -0.00034 2.09744 A3 2.09619 0.00002 0.00038 -0.00011 0.00026 2.09646 A4 2.10886 0.00001 -0.00001 0.00002 -0.00001 2.10885 A5 2.08624 -0.00002 -0.00041 0.00007 -0.00034 2.08590 A6 2.08809 0.00001 0.00042 -0.00008 0.00034 2.08843 A7 2.08686 -0.00001 -0.00011 -0.00009 -0.00018 2.08668 A8 2.03785 -0.00002 -0.00068 -0.00008 -0.00069 2.03715 A9 2.15816 0.00003 0.00077 0.00016 0.00085 2.15902 A10 2.07958 -0.00001 0.00017 0.00006 0.00024 2.07983 A11 2.15028 0.00003 -0.00185 -0.00024 -0.00217 2.14811 A12 2.05318 -0.00002 0.00166 0.00019 0.00192 2.05510 A13 2.10911 0.00001 -0.00006 -0.00003 -0.00011 2.10899 A14 2.08733 0.00000 0.00033 -0.00004 0.00029 2.08762 A15 2.08674 -0.00002 -0.00026 0.00008 -0.00018 2.08657 A16 2.09274 0.00000 -0.00002 0.00000 -0.00001 2.09273 A17 2.09445 0.00002 0.00039 -0.00009 0.00029 2.09474 A18 2.09599 -0.00001 -0.00037 0.00009 -0.00028 2.09571 A19 2.05082 -0.00010 0.00170 0.00064 0.00229 2.05311 A20 1.99471 0.00001 0.00267 0.00043 0.00303 1.99774 A21 1.93018 -0.00004 -0.00082 -0.00009 -0.00090 1.92929 A22 1.95355 0.00004 -0.00099 -0.00002 -0.00099 1.95256 A23 1.88628 0.00001 -0.00154 -0.00025 -0.00177 1.88450 A24 1.78340 -0.00001 -0.00021 0.00015 -0.00004 1.78337 A25 1.90902 -0.00001 0.00092 -0.00023 0.00068 1.90970 A26 1.91382 -0.00008 0.00087 -0.00016 0.00073 1.91455 A27 1.93125 0.00006 0.00279 0.00010 0.00291 1.93416 A28 1.99357 0.00001 -0.00372 -0.00041 -0.00422 1.98935 A29 1.85329 0.00001 -0.00141 0.00031 -0.00112 1.85218 A30 1.87366 0.00006 0.00000 0.00001 0.00003 1.87369 A31 1.89219 -0.00006 0.00153 0.00021 0.00179 1.89398 A32 1.90950 0.00021 0.00089 0.00041 0.00132 1.91083 A33 1.70321 0.00002 -0.00268 -0.00032 -0.00309 1.70012 A34 1.87594 -0.00019 0.00224 -0.00001 0.00223 1.87817 D1 -0.00209 0.00000 -0.00054 0.00001 -0.00053 -0.00262 D2 3.13770 0.00001 -0.00051 -0.00024 -0.00076 3.13694 D3 3.14144 0.00000 -0.00025 0.00006 -0.00018 3.14126 D4 -0.00195 0.00000 -0.00022 -0.00019 -0.00041 -0.00237 D5 -0.00017 0.00000 0.00073 0.00012 0.00086 0.00069 D6 -3.13968 0.00000 0.00078 0.00013 0.00091 -3.13877 D7 3.13948 0.00000 0.00044 0.00007 0.00051 3.13999 D8 -0.00003 0.00001 0.00049 0.00007 0.00056 0.00053 D9 0.00487 0.00000 -0.00040 -0.00024 -0.00065 0.00422 D10 3.12038 0.00001 -0.00126 -0.00036 -0.00163 3.11875 D11 -3.13492 0.00000 -0.00043 0.00001 -0.00041 -3.13533 D12 -0.01941 0.00000 -0.00129 -0.00011 -0.00140 -0.02081 D13 -0.00532 -0.00001 0.00113 0.00033 0.00147 -0.00385 D14 -3.12842 0.00001 0.00208 0.00023 0.00231 -3.12611 D15 -3.11894 -0.00001 0.00208 0.00047 0.00256 -3.11638 D16 0.04115 0.00001 0.00302 0.00036 0.00340 0.04455 D17 2.88888 -0.00002 0.01811 0.00297 0.02109 2.90997 D18 -1.26116 -0.00003 0.01739 0.00289 0.02027 -1.24088 D19 0.87221 -0.00004 0.01730 0.00251 0.01982 0.89203 D20 -0.27997 -0.00002 0.01719 0.00284 0.02004 -0.25992 D21 1.85318 -0.00002 0.01648 0.00275 0.01922 1.87240 D22 -2.29664 -0.00004 0.01638 0.00238 0.01877 -2.27787 D23 0.00314 0.00001 -0.00095 -0.00021 -0.00116 0.00198 D24 3.14148 0.00000 -0.00062 -0.00042 -0.00104 3.14043 D25 3.12726 -0.00001 -0.00188 -0.00011 -0.00200 3.12527 D26 -0.01759 -0.00002 -0.00155 -0.00033 -0.00188 -0.01947 D27 1.75459 -0.00005 -0.02363 -0.00342 -0.02706 1.72754 D28 -2.48998 -0.00006 -0.02319 -0.00309 -0.02626 -2.51623 D29 -0.34903 -0.00008 -0.02174 -0.00304 -0.02476 -0.37378 D30 -1.36877 -0.00003 -0.02268 -0.00353 -0.02621 -1.39498 D31 0.66985 -0.00004 -0.02224 -0.00319 -0.02541 0.64444 D32 2.81080 -0.00006 -0.02079 -0.00314 -0.02391 2.78689 D33 -0.00038 -0.00001 0.00001 -0.00002 -0.00001 -0.00039 D34 3.13914 -0.00001 -0.00004 -0.00003 -0.00006 3.13907 D35 -3.13871 0.00000 -0.00032 0.00020 -0.00013 -3.13884 D36 0.00080 0.00000 -0.00037 0.00019 -0.00018 0.00062 D37 0.89155 -0.00009 -0.01577 -0.00289 -0.01867 0.87288 D38 -1.26541 -0.00006 -0.01539 -0.00288 -0.01826 -1.28367 D39 3.00522 -0.00005 -0.01571 -0.00259 -0.01831 2.98691 D40 0.88405 -0.00011 -0.00009 0.00033 0.00024 0.88429 D41 -1.06389 0.00003 -0.00165 0.00036 -0.00124 -1.06513 D42 0.74859 0.00005 0.01949 0.00240 0.02188 0.77047 D43 -1.22652 -0.00013 0.01897 0.00209 0.02106 -1.20546 D44 -1.37725 0.00010 0.02079 0.00287 0.02366 -1.35359 D45 2.93082 -0.00008 0.02027 0.00255 0.02284 2.95366 D46 2.91066 0.00009 0.02167 0.00240 0.02406 2.93472 D47 0.93554 -0.00009 0.02116 0.00209 0.02324 0.95879 Item Value Threshold Converged? Maximum Force 0.000477 0.000450 NO RMS Force 0.000081 0.000300 YES Maximum Displacement 0.056340 0.001800 NO RMS Displacement 0.014577 0.001200 NO Predicted change in Energy=-1.012028D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.469607 0.394567 -0.864393 2 6 0 -1.077298 0.418568 -0.915369 3 6 0 -0.377075 1.638213 -0.916950 4 6 0 -1.090568 2.846930 -0.861338 5 6 0 -2.498327 2.811630 -0.809667 6 6 0 -3.182783 1.598164 -0.810868 7 1 0 -3.000654 -0.555310 -0.864002 8 1 0 -0.525145 -0.520327 -0.952547 9 1 0 -3.058643 3.744199 -0.765296 10 1 0 -4.270678 1.585292 -0.768243 11 8 0 1.780120 2.788579 -1.242358 12 8 0 1.354922 3.844713 1.067348 13 6 0 1.125802 1.555831 -0.943387 14 6 0 -0.430019 4.183006 -0.878104 15 1 0 -0.465832 4.604969 -1.903523 16 1 0 -0.974433 4.899830 -0.231075 17 1 0 1.513582 1.189335 0.031946 18 1 0 1.489736 0.893782 -1.757828 19 16 0 1.319546 4.151510 -0.363553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393449 0.000000 3 C 2.434770 1.406359 0.000000 4 C 2.813511 2.428999 1.404692 0.000000 5 C 2.417853 2.785183 2.426546 1.409150 0.000000 6 C 1.400047 2.415664 2.807998 2.437074 1.393191 7 H 1.088246 2.156474 3.420163 3.901753 3.404640 8 H 2.150752 1.089853 2.163906 3.415618 3.875023 9 H 3.402473 3.874026 3.413060 2.165095 1.088856 10 H 2.161233 3.403023 3.896800 3.422499 2.155655 11 O 4.892273 3.726756 2.466319 2.896451 4.300333 12 O 5.501104 4.646001 3.435971 3.270446 4.408852 13 C 3.779118 2.479475 1.505365 2.566313 3.837867 14 C 4.302601 3.819862 2.545640 1.490538 2.482589 15 H 4.777279 4.344686 3.127755 2.137089 2.922948 16 H 4.788949 4.534374 3.386061 2.150608 2.649075 17 H 4.159432 2.864288 2.162517 3.213591 4.408579 18 H 4.089479 2.743215 2.178587 3.358043 4.525682 19 S 5.359397 4.470371 3.082440 2.785384 4.070681 6 7 8 9 10 6 C 0.000000 7 H 2.161815 0.000000 8 H 3.401634 2.477339 0.000000 9 H 2.150106 4.301033 4.963855 0.000000 10 H 1.088806 2.490845 4.300769 2.475867 0.000000 11 O 5.121882 5.846414 4.043155 4.955243 6.187475 12 O 5.400503 6.485473 5.164127 4.779983 6.334173 13 C 4.310830 4.635823 2.652573 4.725489 5.399401 14 C 3.776722 5.390733 4.704884 2.667384 4.637978 15 H 4.197213 5.842466 5.213112 2.959587 4.988403 16 H 4.014220 5.853608 5.486391 2.442295 4.705310 17 H 4.788874 4.921873 2.837002 5.297940 5.852755 18 H 4.819266 4.802333 2.589967 5.458732 5.885562 19 S 5.195250 6.408489 5.057259 4.415409 6.164402 11 12 13 14 15 11 O 0.000000 12 O 2.575064 0.000000 13 C 1.427300 3.055247 0.000000 14 C 2.638527 2.661812 3.053995 0.000000 15 H 2.963227 3.566400 3.571050 1.109423 0.000000 16 H 3.614919 2.867938 4.012568 1.108544 1.772767 17 H 2.062153 2.854516 1.111741 3.683455 4.396666 18 H 1.985016 4.087516 1.110888 3.908755 4.197426 19 S 1.685826 1.463849 2.666701 1.823933 2.400980 16 17 18 19 16 H 0.000000 17 H 4.475173 0.000000 18 H 4.944849 1.814169 0.000000 19 S 2.416583 2.994754 3.547642 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 3.064723 0.532137 0.264797 2 6 0 1.920887 1.320691 0.157454 3 6 0 0.665262 0.738832 -0.092931 4 6 0 0.562784 -0.655254 -0.231433 5 6 0 1.725481 -1.443664 -0.120762 6 6 0 2.965140 -0.857365 0.125165 7 1 0 4.031059 0.993634 0.458431 8 1 0 2.001362 2.401618 0.271031 9 1 0 1.654247 -2.525097 -0.225808 10 1 0 3.855212 -1.478616 0.210713 11 8 0 -1.697727 1.092891 -0.704201 12 8 0 -2.255713 -0.299491 1.388854 13 6 0 -0.512566 1.673827 -0.160980 14 6 0 -0.723660 -1.352056 -0.516446 15 1 0 -0.791998 -1.582713 -1.599473 16 1 0 -0.768611 -2.326939 0.009341 17 1 0 -0.756039 2.068670 0.849361 18 1 0 -0.328211 2.521933 -0.854378 19 16 0 -2.204863 -0.385161 -0.071602 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1602242 0.7342066 0.6131407 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 343.0452151269 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\endo pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001151 -0.000915 -0.000260 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) = -0.780024407464E-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 -0.000001839 0.000007417 0.000004628 2 6 -0.000005799 -0.000012129 -0.000015382 3 6 0.000084607 0.000059997 -0.000018087 4 6 0.000011580 -0.000012810 0.000048473 5 6 0.000034040 0.000029806 0.000001837 6 6 -0.000003478 -0.000017100 -0.000006083 7 1 -0.000001156 -0.000003600 -0.000005166 8 1 -0.000003874 0.000003624 -0.000004334 9 1 0.000008293 -0.000003170 0.000009675 10 1 0.000000458 0.000000583 0.000002711 11 8 0.000205593 -0.000445954 -0.000464087 12 8 -0.000188329 0.000103008 0.000432777 13 6 -0.000176481 0.000077903 -0.000071504 14 6 0.000279937 0.000125104 0.000240860 15 1 0.000002199 -0.000106955 -0.000067855 16 1 0.000045530 -0.000062171 0.000015056 17 1 0.000049640 -0.000040229 0.000048449 18 1 0.000036989 -0.000045323 -0.000001785 19 16 -0.000377910 0.000342002 -0.000150185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000464087 RMS 0.000146032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000610720 RMS 0.000100719 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 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -4.46D-06 DEPred=-1.01D-06 R= 4.41D+00 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 3.4529D+00 3.0856D-01 Trust test= 4.41D+00 RLast= 1.03D-01 DXMaxT set to 2.05D+00 ITU= 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00031 0.00376 0.01434 0.01835 0.01985 Eigenvalues --- 0.02028 0.02108 0.02130 0.02153 0.02200 Eigenvalues --- 0.02300 0.04992 0.05327 0.06533 0.07747 Eigenvalues --- 0.08108 0.11200 0.12188 0.12336 0.13010 Eigenvalues --- 0.14594 0.15999 0.16005 0.16019 0.16193 Eigenvalues --- 0.20034 0.21997 0.22463 0.22756 0.24622 Eigenvalues --- 0.24935 0.27723 0.33658 0.33671 0.33690 Eigenvalues --- 0.33792 0.36025 0.37074 0.37252 0.37616 Eigenvalues --- 0.39494 0.39829 0.40503 0.40908 0.42990 Eigenvalues --- 0.45087 0.48464 0.54041 0.57589 0.63646 Eigenvalues --- 1.56895 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-9.20037367D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.10058 -5.09466 3.93791 -0.66327 -0.28055 Iteration 1 RMS(Cart)= 0.01094872 RMS(Int)= 0.00007124 Iteration 2 RMS(Cart)= 0.00008643 RMS(Int)= 0.00001796 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63324 0.00000 0.00033 -0.00002 0.00031 2.63354 R2 2.64570 -0.00001 -0.00042 0.00017 -0.00026 2.64545 R3 2.05649 0.00000 -0.00001 0.00003 0.00002 2.05651 R4 2.65763 0.00002 -0.00025 0.00007 -0.00018 2.65746 R5 2.05952 0.00000 -0.00005 0.00003 -0.00002 2.05950 R6 2.65448 -0.00002 0.00035 0.00004 0.00041 2.65489 R7 2.84473 -0.00008 -0.00018 0.00008 -0.00010 2.84463 R8 2.66291 -0.00003 -0.00047 -0.00004 -0.00051 2.66240 R9 2.81671 -0.00004 -0.00038 -0.00002 -0.00039 2.81632 R10 2.63275 0.00001 0.00033 -0.00001 0.00032 2.63307 R11 2.05764 -0.00001 -0.00004 0.00002 -0.00003 2.05761 R12 2.05754 0.00000 -0.00003 0.00003 0.00000 2.05755 R13 2.69721 0.00000 -0.00016 0.00000 -0.00016 2.69705 R14 3.18575 0.00061 0.00076 -0.00008 0.00067 3.18642 R15 2.76627 0.00040 0.00024 -0.00021 0.00004 2.76631 R16 2.10089 0.00007 0.00042 -0.00011 0.00031 2.10120 R17 2.09927 0.00004 0.00034 -0.00016 0.00018 2.09945 R18 2.09651 0.00002 0.00032 -0.00006 0.00026 2.09677 R19 2.09484 -0.00005 -0.00056 -0.00004 -0.00060 2.09425 R20 3.44673 -0.00039 0.00019 -0.00025 -0.00006 3.44668 A1 2.08929 0.00000 0.00011 -0.00001 0.00010 2.08939 A2 2.09744 0.00000 -0.00034 0.00006 -0.00028 2.09716 A3 2.09646 0.00000 0.00023 -0.00005 0.00018 2.09664 A4 2.10885 0.00000 -0.00001 0.00000 0.00000 2.10885 A5 2.08590 0.00000 -0.00032 0.00007 -0.00025 2.08565 A6 2.08843 0.00000 0.00033 -0.00007 0.00025 2.08868 A7 2.08668 -0.00001 -0.00024 -0.00003 -0.00028 2.08639 A8 2.03715 -0.00001 -0.00037 0.00001 -0.00040 2.03675 A9 2.15902 0.00003 0.00058 0.00002 0.00066 2.15968 A10 2.07983 0.00001 0.00032 0.00006 0.00037 2.08019 A11 2.14811 0.00003 -0.00191 0.00000 -0.00185 2.14625 A12 2.05510 -0.00005 0.00157 -0.00006 0.00146 2.05656 A13 2.10899 0.00000 -0.00016 -0.00002 -0.00017 2.10883 A14 2.08762 -0.00001 0.00023 -0.00004 0.00018 2.08781 A15 2.08657 0.00000 -0.00007 0.00006 -0.00002 2.08655 A16 2.09273 0.00000 -0.00001 0.00000 -0.00001 2.09272 A17 2.09474 0.00000 0.00027 -0.00005 0.00022 2.09497 A18 2.09571 0.00000 -0.00027 0.00005 -0.00021 2.09550 A19 2.05311 -0.00009 0.00152 0.00039 0.00195 2.05506 A20 1.99774 -0.00001 0.00258 0.00007 0.00271 2.00044 A21 1.92929 -0.00002 -0.00071 0.00011 -0.00061 1.92868 A22 1.95256 0.00006 -0.00032 0.00002 -0.00032 1.95224 A23 1.88450 0.00002 -0.00142 -0.00011 -0.00154 1.88296 A24 1.78337 -0.00002 0.00032 -0.00018 0.00012 1.78349 A25 1.90970 -0.00003 -0.00049 0.00006 -0.00043 1.90927 A26 1.91455 -0.00013 -0.00065 0.00004 -0.00063 1.91392 A27 1.93416 0.00003 0.00229 -0.00014 0.00213 1.93629 A28 1.98935 0.00006 -0.00264 -0.00037 -0.00294 1.98641 A29 1.85218 0.00006 0.00031 0.00006 0.00038 1.85256 A30 1.87369 0.00006 0.00011 0.00003 0.00012 1.87381 A31 1.89398 -0.00008 0.00071 0.00042 0.00109 1.89508 A32 1.91083 0.00024 0.00195 0.00070 0.00263 1.91345 A33 1.70012 -0.00002 -0.00171 -0.00014 -0.00179 1.69833 A34 1.87817 -0.00027 0.00070 -0.00023 0.00047 1.87865 D1 -0.00262 0.00000 -0.00034 -0.00031 -0.00065 -0.00327 D2 3.13694 0.00001 -0.00083 0.00014 -0.00068 3.13625 D3 3.14126 -0.00001 -0.00006 -0.00034 -0.00040 3.14086 D4 -0.00237 0.00000 -0.00055 0.00011 -0.00044 -0.00280 D5 0.00069 0.00000 0.00112 0.00006 0.00118 0.00187 D6 -3.13877 0.00000 0.00108 0.00001 0.00109 -3.13768 D7 3.13999 0.00000 0.00085 0.00009 0.00093 3.14093 D8 0.00053 0.00000 0.00080 0.00004 0.00084 0.00137 D9 0.00422 0.00001 -0.00132 0.00021 -0.00111 0.00312 D10 3.11875 0.00002 -0.00232 0.00014 -0.00217 3.11657 D11 -3.13533 0.00000 -0.00083 -0.00024 -0.00107 -3.13640 D12 -0.02081 0.00001 -0.00183 -0.00031 -0.00213 -0.02294 D13 -0.00385 -0.00002 0.00217 0.00013 0.00229 -0.00156 D14 -3.12611 0.00000 0.00387 -0.00004 0.00383 -3.12227 D15 -3.11638 -0.00003 0.00326 0.00020 0.00345 -3.11293 D16 0.04455 -0.00001 0.00497 0.00004 0.00500 0.04955 D17 2.90997 -0.00003 0.01299 0.00179 0.01477 2.92475 D18 -1.24088 -0.00003 0.01245 0.00179 0.01424 -1.22665 D19 0.89203 -0.00004 0.01109 0.00195 0.01304 0.90507 D20 -0.25992 -0.00002 0.01193 0.00172 0.01364 -0.24628 D21 1.87240 -0.00002 0.01139 0.00171 0.01311 1.88551 D22 -2.27787 -0.00003 0.01003 0.00188 0.01191 -2.26596 D23 0.00198 0.00001 -0.00140 -0.00038 -0.00177 0.00021 D24 3.14043 0.00000 -0.00168 0.00014 -0.00154 3.13890 D25 3.12527 0.00000 -0.00306 -0.00022 -0.00328 3.12199 D26 -0.01947 -0.00001 -0.00333 0.00029 -0.00304 -0.02251 D27 1.72754 -0.00006 -0.02024 -0.00178 -0.02202 1.70551 D28 -2.51623 -0.00004 -0.01889 -0.00177 -0.02067 -2.53690 D29 -0.37378 -0.00009 -0.01813 -0.00160 -0.01975 -0.39353 D30 -1.39498 -0.00004 -0.01854 -0.00195 -0.02049 -1.41546 D31 0.64444 -0.00002 -0.01719 -0.00193 -0.01913 0.62530 D32 2.78689 -0.00007 -0.01644 -0.00176 -0.01822 2.76867 D33 -0.00039 0.00000 -0.00025 0.00028 0.00003 -0.00036 D34 3.13907 -0.00001 -0.00021 0.00033 0.00013 3.13920 D35 -3.13884 0.00001 0.00002 -0.00023 -0.00020 -3.13905 D36 0.00062 0.00000 0.00007 -0.00018 -0.00011 0.00051 D37 0.87288 -0.00010 -0.01376 -0.00159 -0.01533 0.85754 D38 -1.28367 -0.00008 -0.01354 -0.00169 -0.01523 -1.29890 D39 2.98691 -0.00004 -0.01258 -0.00164 -0.01421 2.97270 D40 0.88429 -0.00019 0.00196 -0.00011 0.00184 0.88613 D41 -1.06513 0.00004 0.00139 0.00001 0.00136 -1.06377 D42 0.77047 0.00003 0.01419 0.00136 0.01555 0.78602 D43 -1.20546 -0.00015 0.01258 0.00071 0.01328 -1.19218 D44 -1.35359 0.00011 0.01661 0.00152 0.01814 -1.33546 D45 2.95366 -0.00007 0.01500 0.00088 0.01587 2.96953 D46 2.93472 0.00004 0.01584 0.00123 0.01708 2.95181 D47 0.95879 -0.00014 0.01423 0.00059 0.01482 0.97361 Item Value Threshold Converged? Maximum Force 0.000611 0.000450 NO RMS Force 0.000101 0.000300 YES Maximum Displacement 0.043634 0.001800 NO RMS Displacement 0.010954 0.001200 NO Predicted change in Energy=-2.229020D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.468555 0.395437 -0.861325 2 6 0 -1.076260 0.419725 -0.916768 3 6 0 -0.376309 1.639416 -0.919771 4 6 0 -1.090346 2.847980 -0.862374 5 6 0 -2.497600 2.812473 -0.804726 6 6 0 -3.181788 1.598663 -0.803907 7 1 0 -2.999186 -0.554685 -0.860262 8 1 0 -0.524305 -0.519176 -0.956317 9 1 0 -3.058008 3.744831 -0.757495 10 1 0 -4.269496 1.585675 -0.756760 11 8 0 1.784621 2.791450 -1.229504 12 8 0 1.332210 3.839274 1.081813 13 6 0 1.126458 1.556693 -0.948180 14 6 0 -0.428355 4.183017 -0.885376 15 1 0 -0.449554 4.592477 -1.916404 16 1 0 -0.978633 4.908920 -0.254165 17 1 0 1.514021 1.176478 0.022164 18 1 0 1.489282 0.904683 -1.771296 19 16 0 1.314449 4.150151 -0.348554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393610 0.000000 3 C 2.434829 1.406267 0.000000 4 C 2.813259 2.428905 1.404909 0.000000 5 C 2.417873 2.785320 2.426762 1.408882 0.000000 6 C 1.399910 2.415757 2.808166 2.436871 1.393359 7 H 1.088257 2.156459 3.420103 3.901513 3.404766 8 H 2.150733 1.089842 2.163969 3.415694 3.875147 9 H 3.402451 3.874148 3.413300 2.164957 1.088843 10 H 2.161247 3.403204 3.896969 3.422217 2.155679 11 O 4.895502 3.729279 2.468347 2.898865 4.303289 12 O 5.484671 4.635555 3.429978 3.260568 4.390990 13 C 3.778913 2.479042 1.505311 2.566906 3.838146 14 C 4.302181 3.818787 2.544366 1.490331 2.483278 15 H 4.775426 4.336345 3.117565 2.136554 2.932359 16 H 4.791663 4.538882 3.390499 2.151714 2.646784 17 H 4.153492 2.857241 2.162152 3.218548 4.410593 18 H 4.092903 2.747254 2.178385 3.355148 4.524285 19 S 5.354617 4.467038 3.080380 2.782570 4.065611 6 7 8 9 10 6 C 0.000000 7 H 2.161811 0.000000 8 H 3.401572 2.477000 0.000000 9 H 2.150236 4.301147 4.963965 0.000000 10 H 1.088807 2.491093 4.300777 2.475815 0.000000 11 O 5.125339 5.849597 4.045493 4.958103 6.191100 12 O 5.380749 6.468349 5.157200 4.760881 6.311749 13 C 4.310866 4.635363 2.652229 4.725893 5.399427 14 C 3.777158 5.390328 4.703707 2.668977 4.638652 15 H 4.203055 5.840320 5.201572 2.977517 4.997758 16 H 4.014214 5.856703 5.492146 2.435620 4.703864 17 H 4.786570 4.913720 2.826207 5.301675 5.850063 18 H 4.820409 4.806879 2.597325 5.456380 5.886982 19 S 5.189757 6.403497 5.054998 4.410203 6.158215 11 12 13 14 15 11 O 0.000000 12 O 2.577750 0.000000 13 C 1.427216 3.061598 0.000000 14 C 2.636692 2.662251 3.052698 0.000000 15 H 2.950774 3.568095 3.554892 1.109561 0.000000 16 H 3.615321 2.875583 4.018768 1.108228 1.772879 17 H 2.061075 2.871653 1.111906 3.692659 4.391209 18 H 1.985108 4.095941 1.110981 3.899957 4.168929 19 S 1.686180 1.463868 2.668504 1.823903 2.401148 16 17 18 19 16 H 0.000000 17 H 4.496755 0.000000 18 H 4.942288 1.814108 0.000000 19 S 2.417202 3.003330 3.547932 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 3.062043 0.530215 0.268461 2 6 0 1.919377 1.320281 0.157733 3 6 0 0.664030 0.740119 -0.097416 4 6 0 0.560994 -0.653874 -0.238603 5 6 0 1.721865 -1.443799 -0.123073 6 6 0 2.961343 -0.859012 0.128256 7 1 0 4.028180 0.990746 0.465422 8 1 0 2.000987 2.400990 0.272470 9 1 0 1.649776 -2.525103 -0.228739 10 1 0 3.850149 -1.481568 0.217414 11 8 0 -1.704073 1.096579 -0.695550 12 8 0 -2.239005 -0.311123 1.396582 13 6 0 -0.512481 1.676654 -0.165864 14 6 0 -0.725345 -1.346357 -0.533367 15 1 0 -0.796656 -1.554335 -1.620926 16 1 0 -0.769797 -2.331486 -0.027686 17 1 0 -0.748360 2.080107 0.843058 18 1 0 -0.330189 2.519182 -0.866717 19 16 0 -2.203152 -0.385472 -0.064957 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1539376 0.7356421 0.6144274 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 343.0813282626 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\endo pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001569 -0.000646 -0.000055 Ang= -0.19 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) = -0.780061659490E-01 A.U. after 14 cycles NFock= 13 Conv=0.60D-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 0.000061815 -0.000018163 -0.000001621 2 6 -0.000065362 -0.000019478 -0.000005269 3 6 0.000015491 0.000108720 0.000012530 4 6 0.000086996 -0.000102440 0.000013684 5 6 -0.000034720 -0.000017909 -0.000013619 6 6 0.000001276 0.000050035 0.000002047 7 1 -0.000009725 0.000005961 0.000002100 8 1 0.000008739 0.000007692 0.000005564 9 1 0.000007735 0.000002183 0.000004465 10 1 0.000002926 -0.000011453 -0.000000363 11 8 0.000072867 -0.000294342 -0.000342722 12 8 -0.000155035 0.000066936 0.000217701 13 6 -0.000065505 -0.000008188 -0.000006453 14 6 0.000329447 0.000117446 0.000126740 15 1 -0.000004668 -0.000061862 -0.000020825 16 1 0.000017279 -0.000061572 0.000042419 17 1 0.000017596 -0.000024966 0.000007731 18 1 0.000014677 -0.000014809 -0.000006369 19 16 -0.000301828 0.000276209 -0.000037738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000342722 RMS 0.000107001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000434048 RMS 0.000072919 Search for a local minimum. Step number 27 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 DE= -3.73D-06 DEPred=-2.23D-06 R= 1.67D+00 TightC=F SS= 1.41D+00 RLast= 7.64D-02 DXNew= 3.4529D+00 2.2932D-01 Trust test= 1.67D+00 RLast= 7.64D-02 DXMaxT set to 2.05D+00 ITU= 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00036 0.00376 0.01111 0.01837 0.01933 Eigenvalues --- 0.02026 0.02072 0.02131 0.02153 0.02199 Eigenvalues --- 0.02299 0.04992 0.05636 0.06293 0.07412 Eigenvalues --- 0.07991 0.11021 0.11745 0.12376 0.12797 Eigenvalues --- 0.14773 0.15999 0.16006 0.16019 0.16189 Eigenvalues --- 0.19318 0.21992 0.22295 0.22680 0.24522 Eigenvalues --- 0.24962 0.27464 0.33664 0.33670 0.33690 Eigenvalues --- 0.33795 0.36139 0.36603 0.37126 0.37267 Eigenvalues --- 0.38682 0.39607 0.40242 0.40874 0.43071 Eigenvalues --- 0.45217 0.48466 0.53803 0.56906 0.64814 Eigenvalues --- 0.85263 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-6.61461579D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.87663 -0.91716 -1.19030 2.73361 -1.50278 Iteration 1 RMS(Cart)= 0.00508927 RMS(Int)= 0.00001825 Iteration 2 RMS(Cart)= 0.00001831 RMS(Int)= 0.00001095 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63354 -0.00005 -0.00004 -0.00001 -0.00006 2.63348 R2 2.64545 0.00001 0.00004 0.00000 0.00003 2.64548 R3 2.05651 0.00000 0.00003 -0.00001 0.00002 2.05652 R4 2.65746 0.00002 0.00009 -0.00001 0.00009 2.65755 R5 2.05950 0.00000 -0.00003 0.00002 -0.00001 2.05949 R6 2.65489 -0.00009 0.00007 -0.00012 -0.00003 2.65486 R7 2.84463 -0.00006 -0.00031 0.00009 -0.00022 2.84440 R8 2.66240 0.00002 -0.00011 0.00005 -0.00005 2.66235 R9 2.81632 0.00001 0.00002 0.00008 0.00011 2.81643 R10 2.63307 -0.00003 -0.00002 0.00000 -0.00002 2.63304 R11 2.05761 0.00000 -0.00002 0.00001 -0.00001 2.05760 R12 2.05755 0.00000 0.00001 -0.00001 0.00000 2.05754 R13 2.69705 0.00002 -0.00009 0.00000 -0.00010 2.69695 R14 3.18642 0.00043 0.00060 0.00035 0.00094 3.18736 R15 2.76631 0.00020 0.00011 0.00000 0.00011 2.76642 R16 2.10120 0.00002 0.00033 -0.00010 0.00023 2.10143 R17 2.09945 0.00002 0.00023 -0.00008 0.00014 2.09959 R18 2.09677 0.00000 0.00024 -0.00006 0.00018 2.09695 R19 2.09425 -0.00002 -0.00028 -0.00001 -0.00029 2.09396 R20 3.44668 -0.00037 -0.00042 -0.00028 -0.00069 3.44598 A1 2.08939 -0.00001 0.00009 -0.00002 0.00007 2.08945 A2 2.09716 0.00001 0.00000 0.00003 0.00003 2.09719 A3 2.09664 -0.00001 -0.00009 -0.00001 -0.00010 2.09653 A4 2.10885 0.00000 -0.00001 0.00001 0.00001 2.10886 A5 2.08565 0.00001 0.00004 0.00001 0.00005 2.08570 A6 2.08868 -0.00001 -0.00004 -0.00002 -0.00006 2.08862 A7 2.08639 0.00000 -0.00021 0.00004 -0.00017 2.08622 A8 2.03675 -0.00001 -0.00011 0.00002 -0.00011 2.03663 A9 2.15968 0.00001 0.00031 -0.00006 0.00028 2.15995 A10 2.08019 0.00000 0.00027 -0.00003 0.00023 2.08042 A11 2.14625 0.00005 -0.00084 0.00000 -0.00080 2.14545 A12 2.05656 -0.00005 0.00056 0.00003 0.00056 2.05712 A13 2.10883 0.00000 -0.00014 0.00001 -0.00012 2.10870 A14 2.08781 -0.00001 -0.00003 0.00003 -0.00001 2.08780 A15 2.08655 0.00001 0.00018 -0.00004 0.00013 2.08668 A16 2.09272 -0.00001 0.00000 -0.00001 -0.00001 2.09271 A17 2.09497 -0.00001 -0.00005 -0.00002 -0.00007 2.09490 A18 2.09550 0.00002 0.00005 0.00002 0.00008 2.09558 A19 2.05506 -0.00004 0.00112 -0.00029 0.00085 2.05591 A20 2.00044 -0.00003 0.00124 -0.00016 0.00110 2.00154 A21 1.92868 0.00000 -0.00008 -0.00004 -0.00012 1.92856 A22 1.95224 0.00003 0.00009 -0.00007 0.00002 1.95226 A23 1.88296 0.00002 -0.00071 0.00010 -0.00062 1.88234 A24 1.78349 0.00000 0.00015 -0.00001 0.00013 1.78362 A25 1.90927 -0.00002 -0.00077 0.00020 -0.00057 1.90870 A26 1.91392 -0.00007 -0.00086 0.00012 -0.00075 1.91317 A27 1.93629 -0.00001 0.00053 0.00002 0.00054 1.93683 A28 1.98641 0.00005 -0.00107 -0.00035 -0.00137 1.98504 A29 1.85256 0.00005 0.00114 -0.00012 0.00103 1.85359 A30 1.87381 0.00004 0.00010 0.00018 0.00028 1.87409 A31 1.89508 -0.00006 0.00029 0.00017 0.00044 1.89551 A32 1.91345 0.00015 0.00164 0.00016 0.00178 1.91524 A33 1.69833 -0.00004 -0.00059 -0.00044 -0.00099 1.69734 A34 1.87865 -0.00019 -0.00038 0.00009 -0.00029 1.87835 D1 -0.00327 0.00000 -0.00029 0.00010 -0.00019 -0.00346 D2 3.13625 0.00001 -0.00035 -0.00011 -0.00046 3.13580 D3 3.14086 0.00000 -0.00021 0.00016 -0.00005 3.14081 D4 -0.00280 0.00000 -0.00027 -0.00005 -0.00032 -0.00312 D5 0.00187 -0.00001 0.00051 -0.00004 0.00047 0.00234 D6 -3.13768 0.00000 0.00043 0.00005 0.00048 -3.13720 D7 3.14093 0.00000 0.00043 -0.00009 0.00033 3.14126 D8 0.00137 0.00000 0.00035 -0.00001 0.00034 0.00172 D9 0.00312 0.00001 -0.00054 0.00000 -0.00053 0.00258 D10 3.11657 0.00002 -0.00086 -0.00009 -0.00094 3.11563 D11 -3.13640 0.00001 -0.00048 0.00021 -0.00027 -3.13667 D12 -0.02294 0.00002 -0.00080 0.00012 -0.00068 -0.02362 D13 -0.00156 -0.00002 0.00113 -0.00016 0.00097 -0.00059 D14 -3.12227 -0.00001 0.00176 -0.00015 0.00161 -3.12066 D15 -3.11293 -0.00003 0.00149 -0.00006 0.00142 -3.11151 D16 0.04955 -0.00002 0.00212 -0.00005 0.00206 0.05161 D17 2.92475 -0.00001 0.00616 0.00061 0.00677 2.93151 D18 -1.22665 -0.00001 0.00607 0.00060 0.00666 -1.21998 D19 0.90507 -0.00001 0.00509 0.00078 0.00586 0.91093 D20 -0.24628 0.00000 0.00582 0.00052 0.00633 -0.23995 D21 1.88551 0.00000 0.00572 0.00050 0.00623 1.89174 D22 -2.26596 0.00000 0.00474 0.00068 0.00542 -2.26054 D23 0.00021 0.00002 -0.00093 0.00022 -0.00070 -0.00049 D24 3.13890 0.00001 -0.00090 0.00004 -0.00086 3.13804 D25 3.12199 0.00001 -0.00155 0.00021 -0.00133 3.12067 D26 -0.02251 0.00000 -0.00151 0.00003 -0.00148 -0.02399 D27 1.70551 -0.00003 -0.00913 -0.00099 -0.01011 1.69540 D28 -2.53690 -0.00002 -0.00793 -0.00105 -0.00899 -2.54589 D29 -0.39353 -0.00006 -0.00793 -0.00107 -0.00901 -0.40255 D30 -1.41546 -0.00002 -0.00850 -0.00098 -0.00948 -1.42494 D31 0.62530 -0.00001 -0.00730 -0.00104 -0.00835 0.61695 D32 2.76867 -0.00005 -0.00730 -0.00106 -0.00838 2.76030 D33 -0.00036 0.00000 0.00010 -0.00012 -0.00002 -0.00038 D34 3.13920 -0.00001 0.00018 -0.00021 -0.00003 3.13916 D35 -3.13905 0.00001 0.00007 0.00006 0.00013 -3.13891 D36 0.00051 0.00000 0.00015 -0.00003 0.00012 0.00063 D37 0.85754 -0.00005 -0.00713 0.00018 -0.00695 0.85059 D38 -1.29890 -0.00004 -0.00734 0.00026 -0.00708 -1.30599 D39 2.97270 -0.00003 -0.00626 0.00000 -0.00626 2.96644 D40 0.88613 -0.00018 0.00136 -0.00120 0.00016 0.88630 D41 -1.06377 0.00000 0.00158 -0.00115 0.00042 -1.06336 D42 0.78602 0.00002 0.00572 0.00143 0.00715 0.79317 D43 -1.19218 -0.00008 0.00429 0.00140 0.00569 -1.18648 D44 -1.33546 0.00005 0.00741 0.00137 0.00878 -1.32668 D45 2.96953 -0.00005 0.00598 0.00134 0.00732 2.97685 D46 2.95181 0.00000 0.00588 0.00133 0.00722 2.95902 D47 0.97361 -0.00010 0.00445 0.00131 0.00576 0.97937 Item Value Threshold Converged? Maximum Force 0.000434 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.021745 0.001800 NO RMS Displacement 0.005091 0.001200 NO Predicted change in Energy=-5.843581D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.468017 0.395895 -0.859864 2 6 0 -1.075840 0.420212 -0.917421 3 6 0 -0.375875 1.639947 -0.921122 4 6 0 -1.090055 2.848368 -0.862917 5 6 0 -2.497170 2.812909 -0.802585 6 6 0 -3.181252 1.599054 -0.800757 7 1 0 -2.998676 -0.554222 -0.858328 8 1 0 -0.523881 -0.518641 -0.957848 9 1 0 -3.057426 3.745275 -0.753908 10 1 0 -4.268863 1.585884 -0.751505 11 8 0 1.786481 2.792725 -1.223869 12 8 0 1.320703 3.837304 1.088574 13 6 0 1.126747 1.557062 -0.950576 14 6 0 -0.427359 4.183071 -0.888642 15 1 0 -0.441978 4.586403 -1.922301 16 1 0 -0.980385 4.912545 -0.264253 17 1 0 1.514465 1.170422 0.017302 18 1 0 1.489154 0.909617 -1.777572 19 16 0 1.311873 4.149652 -0.341614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393578 0.000000 3 C 2.434847 1.406314 0.000000 4 C 2.813079 2.428810 1.404893 0.000000 5 C 2.417869 2.785384 2.426888 1.408854 0.000000 6 C 1.399926 2.415790 2.808256 2.436751 1.393347 7 H 1.088266 2.156458 3.420147 3.901343 3.404730 8 H 2.150730 1.089834 2.163968 3.415599 3.875204 9 H 3.402496 3.874205 3.413369 2.164919 1.088835 10 H 2.161218 3.403192 3.897057 3.422148 2.155713 11 O 4.896739 3.730364 2.469076 2.899628 4.304364 12 O 5.476688 4.630762 3.427191 3.255468 4.382011 13 C 3.778738 2.478894 1.505194 2.566976 3.838206 14 C 4.302071 3.818438 2.543853 1.490389 2.483720 15 H 4.774302 4.332287 3.112608 2.136132 2.936470 16 H 4.792487 4.540572 3.392169 2.152034 2.645545 17 H 4.150840 2.854155 2.162054 3.220841 4.411710 18 H 4.094545 2.749286 2.178353 3.353755 4.523704 19 S 5.352275 4.465585 3.079438 2.781071 4.063026 6 7 8 9 10 6 C 0.000000 7 H 2.161769 0.000000 8 H 3.401607 2.477051 0.000000 9 H 2.150300 4.301166 4.964013 0.000000 10 H 1.088805 2.490952 4.300755 2.475996 0.000000 11 O 5.126622 5.850932 4.046441 4.958997 6.192479 12 O 5.370935 6.460106 5.154085 4.750919 6.300638 13 C 4.310808 4.635207 2.652012 4.725913 5.399358 14 C 3.777406 5.390226 4.703212 2.669657 4.639110 15 H 4.205441 5.839072 5.195994 2.985499 5.001892 16 H 4.013835 5.857642 5.494293 2.432361 4.702997 17 H 4.785677 4.910149 2.821117 5.303472 5.848979 18 H 4.821015 4.809205 2.600804 5.455294 5.887692 19 S 5.186958 6.401114 5.053978 4.407299 6.155123 11 12 13 14 15 11 O 0.000000 12 O 2.579823 0.000000 13 C 1.427166 3.065169 0.000000 14 C 2.635627 2.661703 3.052049 0.000000 15 H 2.944676 3.568412 3.547119 1.109657 0.000000 16 H 3.615252 2.877723 4.021232 1.108076 1.773520 17 H 2.060671 2.880526 1.112027 3.696954 4.388468 18 H 1.985218 4.100552 1.111057 3.895988 4.155596 19 S 1.686676 1.463926 2.669574 1.823536 2.401107 16 17 18 19 16 H 0.000000 17 H 4.506332 0.000000 18 H 4.940869 1.813900 0.000000 19 S 2.417113 3.007603 3.548412 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 3.060749 0.528959 0.270282 2 6 0 1.918884 1.319929 0.158168 3 6 0 0.663466 0.740844 -0.099334 4 6 0 0.559946 -0.652939 -0.242080 5 6 0 1.719875 -1.443909 -0.124609 6 6 0 2.959287 -0.860156 0.129371 7 1 0 4.026947 0.988626 0.469006 8 1 0 2.001024 2.400485 0.273884 9 1 0 1.647014 -2.525110 -0.230708 10 1 0 3.847487 -1.483350 0.220075 11 8 0 -1.706682 1.098706 -0.691507 12 8 0 -2.230846 -0.317480 1.400180 13 6 0 -0.512217 1.678225 -0.167855 14 6 0 -0.726566 -1.343292 -0.541343 15 1 0 -0.798944 -1.540338 -1.630964 16 1 0 -0.770581 -2.332805 -0.044596 17 1 0 -0.744644 2.085698 0.840385 18 1 0 -0.330836 2.518429 -0.871848 19 16 0 -2.202362 -0.385463 -0.061888 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1508075 0.7363751 0.6150693 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 343.1005543888 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\endo pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000866 -0.000314 0.000015 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780075458569E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-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 0.000038483 -0.000022683 -0.000006852 2 6 -0.000028696 -0.000007978 0.000016028 3 6 -0.000055800 0.000077127 0.000020832 4 6 0.000085667 -0.000056689 -0.000001897 5 6 -0.000014804 -0.000013612 -0.000004187 6 6 -0.000003329 0.000043654 0.000003521 7 1 -0.000003851 0.000004098 0.000002937 8 1 0.000006116 0.000001773 0.000001701 9 1 0.000002152 0.000001630 -0.000006545 10 1 0.000002019 -0.000004942 -0.000002529 11 8 0.000004852 -0.000147879 -0.000188826 12 8 -0.000087581 0.000029708 0.000076070 13 6 0.000056111 -0.000059332 0.000033228 14 6 0.000214550 0.000000699 0.000018636 15 1 -0.000019521 0.000000460 0.000031592 16 1 -0.000003626 -0.000018445 0.000019589 17 1 -0.000013289 0.000003237 -0.000019733 18 1 -0.000011481 0.000016354 -0.000010870 19 16 -0.000167972 0.000152818 0.000017304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000214550 RMS 0.000060244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000225896 RMS 0.000039543 Search for a local minimum. Step number 28 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 DE= -1.38D-06 DEPred=-5.84D-07 R= 2.36D+00 TightC=F SS= 1.41D+00 RLast= 3.46D-02 DXNew= 3.4529D+00 1.0373D-01 Trust test= 2.36D+00 RLast= 3.46D-02 DXMaxT set to 2.05D+00 ITU= 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00033 0.00376 0.01316 0.01840 0.01939 Eigenvalues --- 0.02026 0.02075 0.02134 0.02153 0.02200 Eigenvalues --- 0.02298 0.04805 0.05636 0.06549 0.07348 Eigenvalues --- 0.08015 0.09988 0.12050 0.12407 0.12880 Eigenvalues --- 0.14873 0.15984 0.16000 0.16008 0.16107 Eigenvalues --- 0.19030 0.21992 0.22270 0.22690 0.24438 Eigenvalues --- 0.25158 0.27201 0.31941 0.33670 0.33671 Eigenvalues --- 0.33692 0.33797 0.36512 0.37170 0.37260 Eigenvalues --- 0.38228 0.39441 0.40501 0.40898 0.42710 Eigenvalues --- 0.43365 0.48440 0.49112 0.54300 0.59190 Eigenvalues --- 0.67489 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-2.66876546D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.94294 -1.22261 0.07247 0.54703 -0.33984 Iteration 1 RMS(Cart)= 0.00185802 RMS(Int)= 0.00000297 Iteration 2 RMS(Cart)= 0.00000237 RMS(Int)= 0.00000232 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63348 -0.00003 -0.00018 0.00002 -0.00017 2.63332 R2 2.64548 0.00002 0.00015 0.00003 0.00018 2.64566 R3 2.05652 0.00000 0.00001 -0.00001 0.00000 2.05653 R4 2.65755 0.00001 0.00016 -0.00001 0.00015 2.65770 R5 2.05949 0.00000 0.00000 0.00001 0.00001 2.05950 R6 2.65486 -0.00007 -0.00017 -0.00003 -0.00020 2.65466 R7 2.84440 -0.00001 -0.00013 0.00011 -0.00002 2.84439 R8 2.66235 0.00001 0.00013 -0.00004 0.00009 2.66244 R9 2.81643 -0.00001 0.00025 -0.00009 0.00016 2.81658 R10 2.63304 -0.00002 -0.00015 0.00000 -0.00015 2.63290 R11 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R12 2.05754 0.00000 0.00000 0.00000 -0.00001 2.05754 R13 2.69695 0.00001 -0.00001 -0.00002 -0.00003 2.69692 R14 3.18736 0.00023 0.00048 0.00025 0.00073 3.18809 R15 2.76642 0.00007 -0.00001 0.00005 0.00004 2.76646 R16 2.10143 -0.00002 0.00005 -0.00008 -0.00003 2.10140 R17 2.09959 -0.00001 0.00004 -0.00001 0.00003 2.09962 R18 2.09695 -0.00003 0.00005 -0.00009 -0.00004 2.09691 R19 2.09396 0.00000 -0.00007 0.00003 -0.00004 2.09392 R20 3.44598 -0.00022 -0.00058 -0.00004 -0.00062 3.44537 A1 2.08945 -0.00001 0.00003 -0.00002 0.00001 2.08947 A2 2.09719 0.00001 0.00015 -0.00003 0.00012 2.09732 A3 2.09653 0.00000 -0.00018 0.00005 -0.00014 2.09640 A4 2.10886 0.00000 0.00001 -0.00002 -0.00002 2.10884 A5 2.08570 0.00001 0.00016 -0.00002 0.00014 2.08584 A6 2.08862 -0.00001 -0.00017 0.00004 -0.00012 2.08850 A7 2.08622 0.00001 -0.00007 0.00004 -0.00003 2.08619 A8 2.03663 -0.00001 0.00000 -0.00005 -0.00005 2.03658 A9 2.15995 0.00000 0.00007 0.00002 0.00008 2.16003 A10 2.08042 0.00000 0.00009 -0.00002 0.00008 2.08050 A11 2.14545 0.00004 -0.00013 0.00006 -0.00008 2.14538 A12 2.05712 -0.00004 0.00004 -0.00004 0.00000 2.05712 A13 2.10870 0.00000 -0.00006 0.00001 -0.00005 2.10865 A14 2.08780 0.00000 -0.00009 0.00002 -0.00007 2.08773 A15 2.08668 0.00000 0.00015 -0.00003 0.00012 2.08680 A16 2.09271 -0.00001 0.00000 0.00000 0.00000 2.09271 A17 2.09490 0.00000 -0.00016 0.00004 -0.00012 2.09478 A18 2.09558 0.00001 0.00017 -0.00004 0.00013 2.09570 A19 2.05591 -0.00002 0.00026 -0.00005 0.00020 2.05611 A20 2.00154 -0.00003 0.00015 0.00001 0.00015 2.00169 A21 1.92856 0.00000 0.00011 -0.00005 0.00006 1.92862 A22 1.95226 0.00001 0.00007 -0.00016 -0.00009 1.95217 A23 1.88234 0.00002 -0.00009 0.00001 -0.00007 1.88227 A24 1.78362 0.00001 0.00003 0.00000 0.00003 1.78364 A25 1.90870 0.00001 -0.00030 0.00021 -0.00009 1.90861 A26 1.91317 -0.00001 -0.00036 0.00022 -0.00014 1.91303 A27 1.93683 -0.00001 -0.00023 0.00002 -0.00020 1.93662 A28 1.98504 0.00002 -0.00046 -0.00015 -0.00061 1.98443 A29 1.85359 0.00000 0.00078 -0.00029 0.00048 1.85407 A30 1.87409 0.00003 0.00021 0.00020 0.00041 1.87450 A31 1.89551 -0.00002 0.00016 -0.00001 0.00015 1.89567 A32 1.91524 0.00007 0.00072 0.00013 0.00085 1.91609 A33 1.69734 -0.00002 -0.00048 -0.00005 -0.00053 1.69681 A34 1.87835 -0.00010 -0.00030 -0.00007 -0.00037 1.87798 D1 -0.00346 0.00000 0.00001 -0.00011 -0.00010 -0.00356 D2 3.13580 0.00001 -0.00018 0.00020 0.00002 3.13582 D3 3.14081 0.00000 0.00006 -0.00017 -0.00011 3.14070 D4 -0.00312 0.00000 -0.00013 0.00015 0.00002 -0.00310 D5 0.00234 -0.00001 -0.00003 -0.00004 -0.00007 0.00227 D6 -3.13720 0.00000 0.00003 -0.00011 -0.00008 -3.13729 D7 3.14126 0.00000 -0.00007 0.00001 -0.00007 3.14119 D8 0.00172 0.00000 -0.00002 -0.00006 -0.00008 0.00164 D9 0.00258 0.00001 0.00000 0.00023 0.00023 0.00281 D10 3.11563 0.00002 0.00003 0.00038 0.00041 3.11604 D11 -3.13667 0.00000 0.00019 -0.00009 0.00011 -3.13657 D12 -0.02362 0.00001 0.00022 0.00007 0.00028 -0.02334 D13 -0.00059 -0.00001 0.00000 -0.00018 -0.00019 -0.00078 D14 -3.12066 -0.00001 -0.00010 -0.00022 -0.00032 -3.12098 D15 -3.11151 -0.00002 -0.00003 -0.00035 -0.00038 -3.11188 D16 0.05161 -0.00002 -0.00012 -0.00039 -0.00051 0.05110 D17 2.93151 0.00000 0.00232 0.00051 0.00283 2.93434 D18 -1.21998 -0.00001 0.00240 0.00049 0.00289 -1.21709 D19 0.91093 0.00001 0.00214 0.00062 0.00276 0.91369 D20 -0.23995 0.00000 0.00234 0.00067 0.00302 -0.23694 D21 1.89174 0.00000 0.00242 0.00065 0.00307 1.89481 D22 -2.26054 0.00001 0.00216 0.00078 0.00295 -2.25759 D23 -0.00049 0.00001 -0.00001 0.00003 0.00002 -0.00048 D24 3.13804 0.00001 -0.00018 0.00031 0.00013 3.13817 D25 3.12067 0.00001 0.00007 0.00007 0.00014 3.12081 D26 -0.02399 0.00001 -0.00010 0.00035 0.00025 -0.02373 D27 1.69540 0.00000 -0.00263 0.00010 -0.00253 1.69287 D28 -2.54589 -0.00001 -0.00204 -0.00010 -0.00214 -2.54804 D29 -0.40255 -0.00003 -0.00234 -0.00021 -0.00255 -0.40509 D30 -1.42494 0.00001 -0.00273 0.00007 -0.00266 -1.42761 D31 0.61695 0.00000 -0.00213 -0.00014 -0.00228 0.61467 D32 2.76030 -0.00003 -0.00244 -0.00025 -0.00268 2.75762 D33 -0.00038 0.00000 0.00003 0.00009 0.00011 -0.00026 D34 3.13916 0.00000 -0.00002 0.00015 0.00013 3.13929 D35 -3.13891 0.00000 0.00020 -0.00020 0.00000 -3.13891 D36 0.00063 0.00000 0.00015 -0.00013 0.00002 0.00065 D37 0.85059 -0.00002 -0.00190 -0.00041 -0.00231 0.84828 D38 -1.30599 -0.00001 -0.00208 -0.00036 -0.00244 -1.30842 D39 2.96644 -0.00003 -0.00172 -0.00060 -0.00232 2.96412 D40 0.88630 -0.00012 -0.00069 -0.00021 -0.00091 0.88539 D41 -1.06336 -0.00002 -0.00036 -0.00015 -0.00051 -1.06386 D42 0.79317 0.00001 0.00221 0.00041 0.00263 0.79580 D43 -1.18648 -0.00002 0.00171 0.00031 0.00202 -1.18447 D44 -1.32668 0.00000 0.00281 0.00009 0.00290 -1.32378 D45 2.97685 -0.00004 0.00230 -0.00002 0.00229 2.97913 D46 2.95902 -0.00001 0.00172 0.00033 0.00205 2.96107 D47 0.97937 -0.00004 0.00121 0.00022 0.00144 0.98080 Item Value Threshold Converged? Maximum Force 0.000226 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.008887 0.001800 NO RMS Displacement 0.001858 0.001200 NO Predicted change in Energy=-1.823024D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.467723 0.396074 -0.858828 2 6 0 -1.075653 0.420326 -0.916859 3 6 0 -0.375639 1.640122 -0.921417 4 6 0 -1.089756 2.848464 -0.863313 5 6 0 -2.496899 2.813123 -0.802441 6 6 0 -3.180969 1.599352 -0.799972 7 1 0 -2.998528 -0.553963 -0.856721 8 1 0 -0.523600 -0.518484 -0.957112 9 1 0 -3.057011 3.745584 -0.753961 10 1 0 -4.268563 1.586087 -0.750433 11 8 0 1.786857 2.793303 -1.222398 12 8 0 1.316001 3.835945 1.091129 13 6 0 1.126948 1.557140 -0.951882 14 6 0 -0.426930 4.183185 -0.889527 15 1 0 -0.439534 4.584976 -1.923790 16 1 0 -0.981104 4.913250 -0.266883 17 1 0 1.515194 1.167974 0.014756 18 1 0 1.488751 0.911655 -1.780693 19 16 0 1.310803 4.149369 -0.338862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393491 0.000000 3 C 2.434828 1.406394 0.000000 4 C 2.813012 2.428770 1.404788 0.000000 5 C 2.417883 2.785411 2.426897 1.408903 0.000000 6 C 1.400022 2.415806 2.808253 2.436692 1.393269 7 H 1.088269 2.156457 3.420196 3.901278 3.404681 8 H 2.150742 1.089838 2.163966 3.415505 3.875234 9 H 3.402570 3.874231 3.413322 2.164920 1.088834 10 H 2.161227 3.403141 3.897051 3.422156 2.155716 11 O 4.896973 3.730728 2.469171 2.899463 4.304338 12 O 5.472807 4.628010 3.425438 3.253095 4.378353 13 C 3.778677 2.478916 1.505186 2.566932 3.838241 14 C 4.302092 3.818468 2.543780 1.490471 2.483833 15 H 4.774369 4.331613 3.111430 2.136088 2.937625 16 H 4.792214 4.540680 3.392398 2.151946 2.644804 17 H 4.150013 2.852958 2.162081 3.221928 4.412621 18 H 4.095039 2.750232 2.178295 3.352836 4.523048 19 S 5.351154 4.464864 3.078925 2.780303 4.061903 6 7 8 9 10 6 C 0.000000 7 H 2.161775 0.000000 8 H 3.401695 2.477218 0.000000 9 H 2.150302 4.301173 4.964043 0.000000 10 H 1.088802 2.490803 4.300777 2.476146 0.000000 11 O 5.126719 5.851309 4.046791 4.958763 6.192594 12 O 5.366688 6.456050 5.151745 4.747184 6.296075 13 C 4.310801 4.635232 2.651897 4.725884 5.399348 14 C 3.777426 5.390248 4.703149 2.669682 4.639225 15 H 4.206232 5.839160 5.194886 2.987351 5.003155 16 H 4.013167 5.857331 5.494494 2.431065 4.702256 17 H 4.785793 4.908995 2.818750 5.304721 5.849118 18 H 4.820894 4.810139 2.602526 5.454291 5.887525 19 S 5.185675 6.399988 5.053328 4.406036 6.153790 11 12 13 14 15 11 O 0.000000 12 O 2.580934 0.000000 13 C 1.427149 3.066364 0.000000 14 C 2.635039 2.661087 3.051973 0.000000 15 H 2.942594 3.568289 3.544892 1.109637 0.000000 16 H 3.615079 2.877755 4.022012 1.108056 1.773810 17 H 2.060593 2.883804 1.112014 3.698794 4.388032 18 H 1.985235 4.102277 1.111072 3.894473 4.151150 19 S 1.687062 1.463946 2.670064 1.823209 2.401131 16 17 18 19 16 H 0.000000 17 H 4.509758 0.000000 18 H 4.940098 1.813845 0.000000 19 S 2.416927 3.009242 3.548709 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 3.060064 0.528503 0.271277 2 6 0 1.918540 1.319773 0.158900 3 6 0 0.663115 0.741118 -0.099962 4 6 0 0.559392 -0.652463 -0.243495 5 6 0 1.719050 -1.443869 -0.125699 6 6 0 2.958370 -0.860594 0.129400 7 1 0 4.026300 0.987686 0.470948 8 1 0 2.000716 2.400255 0.275319 9 1 0 1.645882 -2.524974 -0.232557 10 1 0 3.846449 -1.483934 0.220254 11 8 0 -1.707452 1.099190 -0.690726 12 8 0 -2.227141 -0.319444 1.401789 13 6 0 -0.512177 1.678922 -0.169204 14 6 0 -0.727232 -1.342329 -0.543812 15 1 0 -0.800147 -1.536345 -1.633920 16 1 0 -0.770654 -2.332985 -0.049339 17 1 0 -0.743556 2.088445 0.838432 18 1 0 -0.330888 2.517752 -0.874879 19 16 0 -2.202006 -0.385514 -0.060450 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1494454 0.7367323 0.6153927 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 343.1128403880 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\endo pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000255 -0.000136 0.000005 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) = -0.780080581762E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-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 -0.000013676 0.000005755 -0.000001713 2 6 0.000018336 0.000007418 0.000002060 3 6 -0.000049773 0.000021757 0.000019778 4 6 0.000051371 0.000005263 -0.000002121 5 6 0.000003230 0.000003011 -0.000012160 6 6 -0.000000035 -0.000012994 0.000001476 7 1 0.000002656 0.000001857 0.000003663 8 1 -0.000001740 -0.000000512 0.000004295 9 1 -0.000002947 -0.000000708 -0.000002309 10 1 0.000001484 0.000001133 -0.000000083 11 8 -0.000007866 -0.000055287 -0.000071253 12 8 -0.000034102 0.000004841 0.000031982 13 6 0.000061662 -0.000039423 0.000030737 14 6 0.000095530 -0.000072694 -0.000010096 15 1 -0.000021123 0.000027274 0.000034137 16 1 -0.000004564 0.000015395 -0.000001196 17 1 -0.000015176 0.000011521 -0.000016455 18 1 -0.000015613 0.000018043 -0.000012089 19 16 -0.000067656 0.000058351 0.000001347 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095530 RMS 0.000029677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087601 RMS 0.000016586 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 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 DE= -5.12D-07 DEPred=-1.82D-07 R= 2.81D+00 Trust test= 2.81D+00 RLast= 1.19D-02 DXMaxT set to 2.05D+00 ITU= 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00031 0.00379 0.01309 0.01838 0.01936 Eigenvalues --- 0.02025 0.02066 0.02139 0.02154 0.02200 Eigenvalues --- 0.02297 0.04542 0.05962 0.06522 0.07667 Eigenvalues --- 0.07855 0.09763 0.11903 0.12112 0.12760 Eigenvalues --- 0.14685 0.15733 0.15999 0.16008 0.16057 Eigenvalues --- 0.17885 0.21826 0.22003 0.22449 0.22805 Eigenvalues --- 0.24834 0.25187 0.27764 0.33671 0.33675 Eigenvalues --- 0.33691 0.33798 0.36728 0.37137 0.37266 Eigenvalues --- 0.37612 0.39382 0.39871 0.40519 0.40939 Eigenvalues --- 0.43202 0.47652 0.48511 0.54095 0.58132 Eigenvalues --- 0.66102 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-6.27758714D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.03601 -1.42931 0.37780 0.07597 -0.06046 Iteration 1 RMS(Cart)= 0.00101051 RMS(Int)= 0.00000323 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63332 0.00000 -0.00013 0.00004 -0.00009 2.63323 R2 2.64566 -0.00001 0.00016 -0.00009 0.00007 2.64572 R3 2.05653 0.00000 0.00000 -0.00001 -0.00001 2.05652 R4 2.65770 -0.00001 0.00010 -0.00003 0.00006 2.65776 R5 2.05950 0.00000 0.00001 -0.00001 0.00000 2.05950 R6 2.65466 -0.00003 -0.00017 0.00002 -0.00015 2.65452 R7 2.84439 0.00001 0.00010 0.00001 0.00011 2.84450 R8 2.66244 0.00000 0.00009 0.00003 0.00012 2.66256 R9 2.81658 -0.00003 0.00009 -0.00005 0.00004 2.81662 R10 2.63290 0.00000 -0.00012 0.00004 -0.00008 2.63282 R11 2.05760 0.00000 0.00000 0.00000 0.00001 2.05760 R12 2.05754 0.00000 -0.00001 0.00000 -0.00001 2.05753 R13 2.69692 -0.00001 0.00001 -0.00002 -0.00001 2.69691 R14 3.18809 0.00008 0.00034 0.00004 0.00039 3.18847 R15 2.76646 0.00003 -0.00003 0.00007 0.00003 2.76649 R16 2.10140 -0.00002 -0.00013 -0.00001 -0.00014 2.10126 R17 2.09962 -0.00001 -0.00003 0.00001 -0.00002 2.09960 R18 2.09691 -0.00002 -0.00011 -0.00001 -0.00012 2.09679 R19 2.09392 0.00001 0.00005 0.00005 0.00010 2.09402 R20 3.44537 -0.00009 -0.00031 -0.00006 -0.00038 3.44499 A1 2.08947 0.00000 -0.00001 0.00000 -0.00001 2.08946 A2 2.09732 0.00000 0.00010 -0.00003 0.00007 2.09739 A3 2.09640 0.00000 -0.00009 0.00002 -0.00006 2.09633 A4 2.10884 0.00000 -0.00002 0.00001 -0.00001 2.10883 A5 2.08584 0.00000 0.00011 -0.00005 0.00006 2.08591 A6 2.08850 0.00000 -0.00009 0.00003 -0.00005 2.08845 A7 2.08619 0.00001 0.00004 0.00001 0.00004 2.08624 A8 2.03658 -0.00001 -0.00004 -0.00003 -0.00007 2.03652 A9 2.16003 0.00000 0.00002 0.00003 0.00003 2.16006 A10 2.08050 -0.00001 0.00000 -0.00004 -0.00003 2.08047 A11 2.14538 0.00002 0.00013 0.00000 0.00011 2.14549 A12 2.05712 -0.00001 -0.00013 0.00004 -0.00007 2.05704 A13 2.10865 0.00000 -0.00001 0.00001 0.00000 2.10866 A14 2.08773 0.00000 -0.00005 0.00003 -0.00002 2.08770 A15 2.08680 0.00000 0.00006 -0.00004 0.00002 2.08682 A16 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A17 2.09478 0.00000 -0.00009 0.00002 -0.00006 2.09471 A18 2.09570 0.00000 0.00009 -0.00002 0.00006 2.09576 A19 2.05611 -0.00001 -0.00001 -0.00001 -0.00003 2.05608 A20 2.00169 -0.00002 -0.00014 0.00004 -0.00011 2.00158 A21 1.92862 0.00000 0.00007 0.00001 0.00008 1.92870 A22 1.95217 -0.00001 -0.00015 -0.00009 -0.00024 1.95194 A23 1.88227 0.00001 0.00008 -0.00003 0.00006 1.88233 A24 1.78364 0.00000 -0.00003 -0.00002 -0.00004 1.78360 A25 1.90861 0.00001 0.00018 0.00008 0.00026 1.90888 A26 1.91303 0.00001 0.00021 0.00008 0.00029 1.91332 A27 1.93662 0.00000 -0.00028 0.00007 -0.00021 1.93642 A28 1.98443 0.00000 -0.00031 0.00005 -0.00027 1.98416 A29 1.85407 -0.00002 0.00002 -0.00022 -0.00020 1.85387 A30 1.87450 0.00001 0.00032 0.00008 0.00040 1.87490 A31 1.89567 -0.00001 0.00008 -0.00007 0.00001 1.89568 A32 1.91609 0.00002 0.00022 0.00007 0.00029 1.91638 A33 1.69681 -0.00001 -0.00032 0.00010 -0.00024 1.69657 A34 1.87798 -0.00004 -0.00014 -0.00010 -0.00024 1.87775 D1 -0.00356 0.00000 -0.00005 0.00021 0.00016 -0.00341 D2 3.13582 0.00000 0.00017 -0.00014 0.00003 3.13585 D3 3.14070 0.00000 -0.00009 0.00027 0.00018 3.14088 D4 -0.00310 0.00000 0.00013 -0.00007 0.00005 -0.00305 D5 0.00227 0.00000 -0.00022 -0.00007 -0.00029 0.00198 D6 -3.13729 0.00000 -0.00024 0.00005 -0.00019 -3.13748 D7 3.14119 0.00000 -0.00018 -0.00013 -0.00031 3.14088 D8 0.00164 0.00000 -0.00020 -0.00002 -0.00022 0.00142 D9 0.00281 0.00000 0.00043 -0.00013 0.00030 0.00311 D10 3.11604 0.00001 0.00073 -0.00005 0.00068 3.11672 D11 -3.13657 0.00000 0.00021 0.00022 0.00042 -3.13614 D12 -0.02334 0.00001 0.00051 0.00030 0.00081 -0.02253 D13 -0.00078 -0.00001 -0.00052 -0.00009 -0.00061 -0.00139 D14 -3.12098 -0.00001 -0.00089 -0.00016 -0.00104 -3.12203 D15 -3.11188 -0.00001 -0.00085 -0.00018 -0.00102 -3.11291 D16 0.05110 -0.00001 -0.00121 -0.00025 -0.00146 0.04964 D17 2.93434 0.00000 0.00132 0.00008 0.00140 2.93574 D18 -1.21709 0.00000 0.00138 0.00008 0.00146 -1.21563 D19 0.91369 0.00001 0.00155 0.00014 0.00169 0.91538 D20 -0.23694 0.00000 0.00164 0.00017 0.00180 -0.23514 D21 1.89481 0.00000 0.00169 0.00017 0.00187 1.89668 D22 -2.25759 0.00001 0.00187 0.00023 0.00210 -2.25549 D23 -0.00048 0.00001 0.00025 0.00023 0.00048 0.00000 D24 3.13817 0.00000 0.00043 -0.00012 0.00031 3.13847 D25 3.12081 0.00001 0.00060 0.00030 0.00090 3.12170 D26 -0.02373 0.00000 0.00078 -0.00006 0.00072 -0.02301 D27 1.69287 0.00001 0.00006 0.00044 0.00050 1.69337 D28 -2.54804 0.00000 0.00005 0.00026 0.00031 -2.54773 D29 -0.40509 -0.00001 -0.00029 0.00025 -0.00004 -0.40513 D30 -1.42761 0.00001 -0.00030 0.00037 0.00007 -1.42754 D31 0.61467 0.00000 -0.00031 0.00019 -0.00012 0.61455 D32 2.75762 -0.00001 -0.00065 0.00018 -0.00047 2.75715 D33 -0.00026 0.00000 0.00012 -0.00015 -0.00003 -0.00029 D34 3.13929 0.00000 0.00014 -0.00027 -0.00013 3.13916 D35 -3.13891 0.00000 -0.00005 0.00020 0.00014 -3.13876 D36 0.00065 0.00000 -0.00004 0.00009 0.00005 0.00069 D37 0.84828 -0.00001 -0.00055 -0.00017 -0.00073 0.84756 D38 -1.30842 0.00000 -0.00061 -0.00020 -0.00080 -1.30923 D39 2.96412 -0.00002 -0.00083 -0.00027 -0.00110 2.96302 D40 0.88539 -0.00005 -0.00102 0.00011 -0.00090 0.88448 D41 -1.06386 -0.00001 -0.00079 0.00016 -0.00062 -1.06448 D42 0.79580 0.00001 0.00099 -0.00016 0.00083 0.79662 D43 -1.18447 0.00000 0.00092 -0.00024 0.00067 -1.18380 D44 -1.32378 -0.00001 0.00070 -0.00035 0.00035 -1.32343 D45 2.97913 -0.00002 0.00063 -0.00043 0.00020 2.97933 D46 2.96107 0.00001 0.00047 -0.00010 0.00037 2.96144 D47 0.98080 0.00000 0.00040 -0.00018 0.00022 0.98102 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.003695 0.001800 NO RMS Displacement 0.001011 0.001200 YES Predicted change in Energy=-8.717581D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.467550 0.396141 -0.857973 2 6 0 -1.075525 0.420362 -0.916015 3 6 0 -0.375516 1.640197 -0.921394 4 6 0 -1.089543 2.848522 -0.863750 5 6 0 -2.496767 2.813222 -0.803245 6 6 0 -3.180821 1.599493 -0.800120 7 1 0 -2.998404 -0.553858 -0.855054 8 1 0 -0.523401 -0.518439 -0.955515 9 1 0 -3.056864 3.745729 -0.755409 10 1 0 -4.268418 1.586195 -0.750758 11 8 0 1.786835 2.793587 -1.222276 12 8 0 1.314186 3.834605 1.092116 13 6 0 1.127107 1.557126 -0.952720 14 6 0 -0.426750 4.183290 -0.889527 15 1 0 -0.439012 4.585561 -1.923539 16 1 0 -0.981360 4.913112 -0.266895 17 1 0 1.515873 1.166876 0.013186 18 1 0 1.488188 0.912691 -1.782648 19 16 0 1.310389 4.149071 -0.337670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393445 0.000000 3 C 2.434810 1.406428 0.000000 4 C 2.813024 2.428763 1.404709 0.000000 5 C 2.417876 2.785395 2.426861 1.408966 0.000000 6 C 1.400056 2.415792 2.808221 2.436712 1.393226 7 H 1.088262 2.156452 3.420208 3.901284 3.404637 8 H 2.150741 1.089839 2.163965 3.415460 3.875219 9 H 3.402580 3.874218 3.413275 2.164964 1.088837 10 H 2.161215 3.403093 3.897015 3.422204 2.155713 11 O 4.896963 3.730831 2.469129 2.899157 4.304093 12 O 5.470595 4.626053 3.424141 3.252028 4.377097 13 C 3.778679 2.478944 1.505243 2.566935 3.838304 14 C 4.302134 3.818539 2.543809 1.490492 2.483849 15 H 4.775105 4.332336 3.111832 2.136270 2.937789 16 H 4.791781 4.540378 3.392255 2.151854 2.644555 17 H 4.149772 2.852374 2.162134 3.222599 4.413422 18 H 4.095084 2.750648 2.178168 3.352091 4.522291 19 S 5.350515 4.464341 3.078548 2.779903 4.061488 6 7 8 9 10 6 C 0.000000 7 H 2.161762 0.000000 8 H 3.401715 2.477294 0.000000 9 H 2.150278 4.301139 4.964031 0.000000 10 H 1.088798 2.490711 4.300763 2.476181 0.000000 11 O 5.126567 5.851389 4.046958 4.958423 6.192432 12 O 5.364828 6.453566 5.149613 4.746296 6.294204 13 C 4.310838 4.635259 2.651821 4.725942 5.399382 14 C 3.777421 5.390285 4.703186 2.669635 4.639243 15 H 4.206684 5.840015 5.195672 2.987138 5.003595 16 H 4.012734 5.856805 5.494149 2.430874 4.701835 17 H 4.786184 4.908509 2.817323 5.305766 5.849570 18 H 4.820447 4.810479 2.603608 5.453332 5.887013 19 S 5.185092 6.399291 5.052739 4.405688 6.153215 11 12 13 14 15 11 O 0.000000 12 O 2.581381 0.000000 13 C 1.427143 3.066475 0.000000 14 C 2.634759 2.660704 3.052082 0.000000 15 H 2.942335 3.568166 3.544945 1.109573 0.000000 16 H 3.614975 2.877432 4.022267 1.108108 1.773669 17 H 2.060577 2.884710 1.111939 3.699653 4.388609 18 H 1.985189 4.102698 1.111061 3.893774 4.150172 19 S 1.687266 1.463964 2.670217 1.823010 2.401230 16 17 18 19 16 H 0.000000 17 H 4.510976 0.000000 18 H 4.939590 1.813945 0.000000 19 S 2.416791 3.009786 3.548765 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 3.059608 0.528488 0.271996 2 6 0 1.918146 1.319752 0.159508 3 6 0 0.662834 0.741159 -0.100226 4 6 0 0.559124 -0.652302 -0.244161 5 6 0 1.718869 -1.443732 -0.126619 6 6 0 2.958044 -0.860556 0.129173 7 1 0 4.025736 0.987516 0.472505 8 1 0 2.000146 2.400173 0.276622 9 1 0 1.645761 -2.524784 -0.234078 10 1 0 3.846163 -1.483842 0.219945 11 8 0 -1.707706 1.098936 -0.691100 12 8 0 -2.225277 -0.319452 1.402657 13 6 0 -0.512315 1.679165 -0.170416 14 6 0 -0.727539 -1.342298 -0.544113 15 1 0 -0.800964 -1.536581 -1.634075 16 1 0 -0.770500 -2.332988 -0.049553 17 1 0 -0.743477 2.089999 0.836653 18 1 0 -0.330828 2.516851 -0.877381 19 16 0 -2.201800 -0.385642 -0.059621 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488355 0.7369132 0.6155753 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 343.1209070803 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\endo pm6 opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000022 -0.000064 -0.000019 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) = -0.780082450879E-01 A.U. after 12 cycles NFock= 11 Conv=0.49D-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 -0.000027616 0.000008472 -0.000000930 2 6 0.000033938 0.000008774 0.000006895 3 6 -0.000005678 -0.000011716 0.000005675 4 6 -0.000010343 0.000033772 -0.000003324 5 6 0.000026032 0.000015135 0.000001747 6 6 -0.000002109 -0.000024418 -0.000000117 7 1 0.000004008 -0.000003402 -0.000000237 8 1 -0.000004404 -0.000001606 -0.000001868 9 1 -0.000000859 -0.000002275 -0.000003416 10 1 -0.000001306 0.000005059 -0.000001612 11 8 -0.000001349 -0.000006239 -0.000006334 12 8 -0.000005083 -0.000003035 0.000015801 13 6 0.000005266 0.000001040 0.000007012 14 6 0.000014302 -0.000065793 0.000002957 15 1 -0.000010767 0.000017612 0.000007479 16 1 0.000000947 0.000015493 -0.000006380 17 1 -0.000001577 0.000003108 -0.000001223 18 1 -0.000003454 0.000002330 -0.000007554 19 16 -0.000009946 0.000007687 -0.000014571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065793 RMS 0.000014136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028067 RMS 0.000006019 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 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 DE= -1.87D-07 DEPred=-8.72D-08 R= 2.14D+00 Trust test= 2.14D+00 RLast= 5.74D-03 DXMaxT set to 2.05D+00 ITU= 0 0 1 1 1 1 1 1 1 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00032 0.00353 0.00915 0.01835 0.01912 Eigenvalues --- 0.02024 0.02059 0.02152 0.02159 0.02199 Eigenvalues --- 0.02297 0.04643 0.05468 0.06101 0.06901 Eigenvalues --- 0.07901 0.10605 0.11518 0.11980 0.12652 Eigenvalues --- 0.14756 0.15965 0.16000 0.16011 0.16078 Eigenvalues --- 0.18130 0.21996 0.22520 0.22795 0.23753 Eigenvalues --- 0.24558 0.25162 0.28114 0.33670 0.33672 Eigenvalues --- 0.33691 0.33798 0.36258 0.37060 0.37259 Eigenvalues --- 0.37886 0.39589 0.39882 0.40252 0.41012 Eigenvalues --- 0.43239 0.47312 0.48516 0.53964 0.58084 Eigenvalues --- 0.63177 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-7.48207197D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.25944 -0.15445 -0.34739 0.34455 -0.10214 Iteration 1 RMS(Cart)= 0.00026397 RMS(Int)= 0.00000211 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63323 0.00002 0.00001 0.00003 0.00004 2.63327 R2 2.64572 -0.00001 0.00000 -0.00002 -0.00002 2.64571 R3 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R4 2.65776 -0.00001 -0.00001 -0.00002 -0.00003 2.65773 R5 2.05950 0.00000 0.00000 -0.00001 0.00000 2.05949 R6 2.65452 0.00001 -0.00001 0.00002 0.00001 2.65453 R7 2.84450 0.00000 0.00007 -0.00003 0.00004 2.84453 R8 2.66256 -0.00002 0.00000 -0.00003 -0.00003 2.66253 R9 2.81662 -0.00003 -0.00004 -0.00003 -0.00007 2.81655 R10 2.63282 0.00002 0.00000 0.00003 0.00003 2.63284 R11 2.05760 0.00000 0.00000 -0.00001 0.00000 2.05760 R12 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R13 2.69691 -0.00001 0.00000 0.00000 0.00000 2.69691 R14 3.18847 0.00000 0.00002 0.00000 0.00002 3.18849 R15 2.76649 0.00002 -0.00001 0.00004 0.00003 2.76652 R16 2.10126 0.00000 -0.00006 0.00002 -0.00004 2.10122 R17 2.09960 0.00000 -0.00002 0.00002 0.00000 2.09960 R18 2.09679 0.00000 -0.00005 0.00003 -0.00002 2.09677 R19 2.09402 0.00001 0.00003 0.00002 0.00005 2.09407 R20 3.44499 -0.00001 0.00000 -0.00006 -0.00006 3.44493 A1 2.08946 0.00000 -0.00001 0.00000 -0.00001 2.08945 A2 2.09739 0.00000 -0.00001 -0.00002 -0.00003 2.09736 A3 2.09633 0.00001 0.00001 0.00003 0.00004 2.09637 A4 2.10883 0.00000 -0.00001 0.00000 -0.00001 2.10882 A5 2.08591 0.00000 -0.00001 -0.00002 -0.00003 2.08588 A6 2.08845 0.00001 0.00001 0.00002 0.00004 2.08848 A7 2.08624 0.00000 0.00002 0.00000 0.00003 2.08626 A8 2.03652 0.00000 -0.00004 0.00000 -0.00003 2.03649 A9 2.16006 0.00000 0.00002 0.00000 0.00001 2.16007 A10 2.08047 0.00000 -0.00002 0.00000 -0.00002 2.08045 A11 2.14549 0.00000 0.00003 0.00000 0.00002 2.14551 A12 2.05704 0.00000 0.00000 0.00000 0.00001 2.05705 A13 2.10866 0.00000 0.00001 0.00000 0.00001 2.10867 A14 2.08770 0.00000 0.00001 0.00000 0.00001 2.08771 A15 2.08682 0.00000 -0.00002 -0.00001 -0.00002 2.08680 A16 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A17 2.09471 0.00001 0.00001 0.00002 0.00003 2.09474 A18 2.09576 0.00000 -0.00001 -0.00002 -0.00003 2.09573 A19 2.05608 -0.00001 0.00001 -0.00003 -0.00003 2.05605 A20 2.00158 0.00000 0.00000 -0.00001 -0.00002 2.00156 A21 1.92870 0.00000 -0.00001 0.00003 0.00002 1.92872 A22 1.95194 0.00000 -0.00011 0.00000 -0.00011 1.95183 A23 1.88233 0.00000 0.00000 0.00001 0.00001 1.88234 A24 1.78360 0.00000 -0.00003 0.00000 -0.00002 1.78358 A25 1.90888 0.00000 0.00015 -0.00003 0.00013 1.90900 A26 1.91332 0.00001 0.00018 -0.00003 0.00015 1.91348 A27 1.93642 0.00000 0.00001 0.00000 0.00002 1.93643 A28 1.98416 0.00001 -0.00010 0.00011 0.00000 1.98416 A29 1.85387 -0.00001 -0.00021 -0.00006 -0.00027 1.85360 A30 1.87490 0.00000 0.00009 0.00002 0.00011 1.87501 A31 1.89568 -0.00001 0.00002 -0.00006 -0.00003 1.89564 A32 1.91638 0.00000 0.00000 0.00001 0.00002 1.91640 A33 1.69657 0.00000 -0.00006 0.00006 -0.00001 1.69657 A34 1.87775 -0.00001 0.00002 -0.00005 -0.00003 1.87771 D1 -0.00341 0.00000 0.00001 -0.00003 -0.00002 -0.00342 D2 3.13585 0.00000 0.00005 0.00006 0.00011 3.13596 D3 3.14088 0.00000 0.00001 -0.00005 -0.00005 3.14084 D4 -0.00305 0.00000 0.00005 0.00003 0.00008 -0.00296 D5 0.00198 0.00000 -0.00008 -0.00002 -0.00009 0.00189 D6 -3.13748 0.00000 -0.00006 -0.00005 -0.00011 -3.13759 D7 3.14088 0.00000 -0.00007 0.00001 -0.00006 3.14081 D8 0.00142 0.00000 -0.00006 -0.00002 -0.00008 0.00134 D9 0.00311 0.00000 0.00012 0.00005 0.00017 0.00328 D10 3.11672 0.00000 0.00023 0.00012 0.00035 3.11707 D11 -3.13614 0.00000 0.00008 -0.00004 0.00004 -3.13610 D12 -0.02253 0.00000 0.00019 0.00003 0.00022 -0.02231 D13 -0.00139 0.00000 -0.00018 -0.00003 -0.00021 -0.00159 D14 -3.12203 0.00000 -0.00030 -0.00001 -0.00032 -3.12234 D15 -3.11291 0.00000 -0.00030 -0.00010 -0.00040 -3.11331 D16 0.04964 0.00000 -0.00042 -0.00009 -0.00051 0.04913 D17 2.93574 0.00000 0.00053 -0.00032 0.00021 2.93595 D18 -1.21563 0.00000 0.00052 -0.00030 0.00022 -1.21541 D19 0.91538 0.00000 0.00064 -0.00032 0.00033 0.91571 D20 -0.23514 0.00000 0.00064 -0.00025 0.00039 -0.23474 D21 1.89668 0.00000 0.00064 -0.00023 0.00041 1.89708 D22 -2.25549 0.00000 0.00076 -0.00024 0.00051 -2.25498 D23 0.00000 0.00000 0.00011 -0.00002 0.00010 0.00010 D24 3.13847 0.00000 0.00014 0.00005 0.00020 3.13867 D25 3.12170 0.00000 0.00023 -0.00003 0.00020 3.12191 D26 -0.02301 0.00000 0.00026 0.00004 0.00030 -0.02271 D27 1.69337 0.00001 0.00007 0.00047 0.00053 1.69390 D28 -2.54773 0.00000 -0.00008 0.00038 0.00030 -2.54742 D29 -0.40513 0.00000 -0.00011 0.00038 0.00027 -0.40486 D30 -1.42754 0.00001 -0.00006 0.00048 0.00043 -1.42711 D31 0.61455 0.00000 -0.00020 0.00039 0.00020 0.61475 D32 2.75715 0.00000 -0.00023 0.00040 0.00017 2.75731 D33 -0.00029 0.00000 0.00001 0.00004 0.00005 -0.00024 D34 3.13916 0.00000 0.00000 0.00007 0.00007 3.13923 D35 -3.13876 0.00000 -0.00002 -0.00003 -0.00004 -3.13881 D36 0.00069 0.00000 -0.00003 0.00000 -0.00003 0.00067 D37 0.84756 0.00000 -0.00031 0.00022 -0.00010 0.84746 D38 -1.30923 0.00000 -0.00030 0.00018 -0.00012 -1.30935 D39 2.96302 -0.00001 -0.00046 0.00021 -0.00025 2.96276 D40 0.88448 -0.00001 -0.00018 0.00005 -0.00013 0.88435 D41 -1.06448 0.00000 -0.00018 0.00008 -0.00010 -1.06458 D42 0.79662 0.00000 0.00035 -0.00033 0.00001 0.79664 D43 -1.18380 0.00000 0.00036 -0.00036 0.00001 -1.18379 D44 -1.32343 -0.00001 0.00012 -0.00039 -0.00027 -1.32370 D45 2.97933 -0.00001 0.00014 -0.00041 -0.00027 2.97906 D46 2.96144 0.00001 0.00031 -0.00030 0.00001 2.96145 D47 0.98102 0.00001 0.00033 -0.00032 0.00001 0.98103 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001041 0.001800 YES RMS Displacement 0.000264 0.001200 YES Predicted change in Energy=-1.361907D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3934 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4001 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4064 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0898 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4047 -DE/DX = 0.0 ! ! R7 R(3,13) 1.5052 -DE/DX = 0.0 ! ! R8 R(4,5) 1.409 -DE/DX = 0.0 ! ! R9 R(4,14) 1.4905 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0888 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0888 -DE/DX = 0.0 ! ! R13 R(11,13) 1.4271 -DE/DX = 0.0 ! ! R14 R(11,19) 1.6873 -DE/DX = 0.0 ! ! R15 R(12,19) 1.464 -DE/DX = 0.0 ! ! R16 R(13,17) 1.1119 -DE/DX = 0.0 ! ! R17 R(13,18) 1.1111 -DE/DX = 0.0 ! ! R18 R(14,15) 1.1096 -DE/DX = 0.0 ! ! R19 R(14,16) 1.1081 -DE/DX = 0.0 ! ! R20 R(14,19) 1.823 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.7173 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.1714 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.1111 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8271 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.5136 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.6591 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.5326 -DE/DX = 0.0 ! ! A8 A(2,3,13) 116.6839 -DE/DX = 0.0 ! ! A9 A(4,3,13) 123.7625 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.2021 -DE/DX = 0.0 ! ! A11 A(3,4,14) 122.9276 -DE/DX = 0.0 ! ! A12 A(5,4,14) 117.8598 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8172 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.6165 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.566 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9033 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.0181 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.0785 -DE/DX = 0.0 ! ! A19 A(13,11,19) 117.8049 -DE/DX = 0.0 ! ! A20 A(3,13,11) 114.6821 -DE/DX = 0.0 ! ! A21 A(3,13,17) 110.5063 -DE/DX = 0.0 ! ! A22 A(3,13,18) 111.8377 -DE/DX = 0.0 ! ! A23 A(11,13,17) 107.8496 -DE/DX = 0.0 ! ! A24 A(11,13,18) 102.1928 -DE/DX = 0.0 ! ! A25 A(17,13,18) 109.3706 -DE/DX = 0.0 ! ! A26 A(4,14,15) 109.6254 -DE/DX = 0.0 ! ! A27 A(4,14,16) 110.9485 -DE/DX = 0.0 ! ! A28 A(4,14,19) 113.6839 -DE/DX = 0.0 ! ! A29 A(15,14,16) 106.2192 -DE/DX = 0.0 ! ! A30 A(15,14,19) 107.4239 -DE/DX = 0.0 ! ! A31 A(16,14,19) 108.6143 -DE/DX = 0.0 ! ! A32 A(11,19,12) 109.8005 -DE/DX = 0.0 ! ! A33 A(11,19,14) 97.2065 -DE/DX = 0.0 ! ! A34 A(12,19,14) 107.587 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.1951 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.671 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.9593 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.1745 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1134 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.7642 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.9591 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0814 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.1782 -DE/DX = 0.0 ! ! D10 D(1,2,3,13) 178.5751 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.6877 -DE/DX = 0.0 ! ! D12 D(8,2,3,13) -1.2908 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0794 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) -178.8789 -DE/DX = 0.0 ! ! D15 D(13,3,4,5) -178.3564 -DE/DX = 0.0 ! ! D16 D(13,3,4,14) 2.844 -DE/DX = 0.0 ! ! D17 D(2,3,13,11) 168.2055 -DE/DX = 0.0 ! ! D18 D(2,3,13,17) -69.6507 -DE/DX = 0.0 ! ! D19 D(2,3,13,18) 52.4474 -DE/DX = 0.0 ! ! D20 D(4,3,13,11) -13.4722 -DE/DX = 0.0 ! ! D21 D(4,3,13,17) 108.6715 -DE/DX = 0.0 ! ! D22 D(4,3,13,18) -129.2303 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0002 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) 179.8213 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 178.8605 -DE/DX = 0.0 ! ! D26 D(14,4,5,9) -1.3184 -DE/DX = 0.0 ! ! D27 D(3,4,14,15) 97.023 -DE/DX = 0.0 ! ! D28 D(3,4,14,16) -145.9739 -DE/DX = 0.0 ! ! D29 D(3,4,14,19) -23.2124 -DE/DX = 0.0 ! ! D30 D(5,4,14,15) -81.7918 -DE/DX = 0.0 ! ! D31 D(5,4,14,16) 35.2113 -DE/DX = 0.0 ! ! D32 D(5,4,14,19) 157.9729 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.0168 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 179.8608 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -179.838 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.0396 -DE/DX = 0.0 ! ! D37 D(19,11,13,3) 48.5614 -DE/DX = 0.0 ! ! D38 D(19,11,13,17) -75.0131 -DE/DX = 0.0 ! ! D39 D(19,11,13,18) 169.7683 -DE/DX = 0.0 ! ! D40 D(13,11,19,12) 50.6771 -DE/DX = 0.0 ! ! D41 D(13,11,19,14) -60.9905 -DE/DX = 0.0 ! ! D42 D(4,14,19,11) 45.6432 -DE/DX = 0.0 ! ! D43 D(4,14,19,12) -67.8265 -DE/DX = 0.0 ! ! D44 D(15,14,19,11) -75.8271 -DE/DX = 0.0 ! ! D45 D(15,14,19,12) 170.7032 -DE/DX = 0.0 ! ! D46 D(16,14,19,11) 169.6781 -DE/DX = 0.0 ! ! D47 D(16,14,19,12) 56.2084 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.467550 0.396141 -0.857973 2 6 0 -1.075525 0.420362 -0.916015 3 6 0 -0.375516 1.640197 -0.921394 4 6 0 -1.089543 2.848522 -0.863750 5 6 0 -2.496767 2.813222 -0.803245 6 6 0 -3.180821 1.599493 -0.800120 7 1 0 -2.998404 -0.553858 -0.855054 8 1 0 -0.523401 -0.518439 -0.955515 9 1 0 -3.056864 3.745729 -0.755409 10 1 0 -4.268418 1.586195 -0.750758 11 8 0 1.786835 2.793587 -1.222276 12 8 0 1.314186 3.834605 1.092116 13 6 0 1.127107 1.557126 -0.952720 14 6 0 -0.426750 4.183290 -0.889527 15 1 0 -0.439012 4.585561 -1.923539 16 1 0 -0.981360 4.913112 -0.266895 17 1 0 1.515873 1.166876 0.013186 18 1 0 1.488188 0.912691 -1.782648 19 16 0 1.310389 4.149071 -0.337670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393445 0.000000 3 C 2.434810 1.406428 0.000000 4 C 2.813024 2.428763 1.404709 0.000000 5 C 2.417876 2.785395 2.426861 1.408966 0.000000 6 C 1.400056 2.415792 2.808221 2.436712 1.393226 7 H 1.088262 2.156452 3.420208 3.901284 3.404637 8 H 2.150741 1.089839 2.163965 3.415460 3.875219 9 H 3.402580 3.874218 3.413275 2.164964 1.088837 10 H 2.161215 3.403093 3.897015 3.422204 2.155713 11 O 4.896963 3.730831 2.469129 2.899157 4.304093 12 O 5.470595 4.626053 3.424141 3.252028 4.377097 13 C 3.778679 2.478944 1.505243 2.566935 3.838304 14 C 4.302134 3.818539 2.543809 1.490492 2.483849 15 H 4.775105 4.332336 3.111832 2.136270 2.937789 16 H 4.791781 4.540378 3.392255 2.151854 2.644555 17 H 4.149772 2.852374 2.162134 3.222599 4.413422 18 H 4.095084 2.750648 2.178168 3.352091 4.522291 19 S 5.350515 4.464341 3.078548 2.779903 4.061488 6 7 8 9 10 6 C 0.000000 7 H 2.161762 0.000000 8 H 3.401715 2.477294 0.000000 9 H 2.150278 4.301139 4.964031 0.000000 10 H 1.088798 2.490711 4.300763 2.476181 0.000000 11 O 5.126567 5.851389 4.046958 4.958423 6.192432 12 O 5.364828 6.453566 5.149613 4.746296 6.294204 13 C 4.310838 4.635259 2.651821 4.725942 5.399382 14 C 3.777421 5.390285 4.703186 2.669635 4.639243 15 H 4.206684 5.840015 5.195672 2.987138 5.003595 16 H 4.012734 5.856805 5.494149 2.430874 4.701835 17 H 4.786184 4.908509 2.817323 5.305766 5.849570 18 H 4.820447 4.810479 2.603608 5.453332 5.887013 19 S 5.185092 6.399291 5.052739 4.405688 6.153215 11 12 13 14 15 11 O 0.000000 12 O 2.581381 0.000000 13 C 1.427143 3.066475 0.000000 14 C 2.634759 2.660704 3.052082 0.000000 15 H 2.942335 3.568166 3.544945 1.109573 0.000000 16 H 3.614975 2.877432 4.022267 1.108108 1.773669 17 H 2.060577 2.884710 1.111939 3.699653 4.388609 18 H 1.985189 4.102698 1.111061 3.893774 4.150172 19 S 1.687266 1.463964 2.670217 1.823010 2.401230 16 17 18 19 16 H 0.000000 17 H 4.510976 0.000000 18 H 4.939590 1.813945 0.000000 19 S 2.416791 3.009786 3.548765 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 3.059608 0.528488 0.271996 2 6 0 1.918146 1.319752 0.159508 3 6 0 0.662834 0.741159 -0.100226 4 6 0 0.559124 -0.652302 -0.244161 5 6 0 1.718869 -1.443732 -0.126619 6 6 0 2.958044 -0.860556 0.129173 7 1 0 4.025736 0.987516 0.472505 8 1 0 2.000146 2.400173 0.276622 9 1 0 1.645761 -2.524784 -0.234078 10 1 0 3.846163 -1.483842 0.219945 11 8 0 -1.707706 1.098936 -0.691100 12 8 0 -2.225277 -0.319452 1.402657 13 6 0 -0.512315 1.679165 -0.170416 14 6 0 -0.727539 -1.342298 -0.544113 15 1 0 -0.800964 -1.536581 -1.634075 16 1 0 -0.770500 -2.332988 -0.049553 17 1 0 -0.743477 2.089999 0.836653 18 1 0 -0.330828 2.516851 -0.877381 19 16 0 -2.201800 -0.385642 -0.059621 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488355 0.7369132 0.6155753 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16460 -1.10358 -1.06584 -1.00318 -0.98080 Alpha occ. eigenvalues -- -0.92041 -0.86108 -0.81016 -0.78518 -0.70603 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59019 -0.58772 -0.57238 Alpha occ. eigenvalues -- -0.54548 -0.53533 -0.52653 -0.51515 -0.48781 Alpha occ. eigenvalues -- -0.47462 -0.46803 -0.45090 -0.44570 -0.40967 Alpha occ. eigenvalues -- -0.39668 -0.35903 -0.34802 -0.32888 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01027 0.02676 0.04946 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12330 0.13721 0.16166 Alpha virt. eigenvalues -- 0.17054 0.17443 0.17826 0.18010 0.18555 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20222 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21087 0.21696 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22876 0.23400 0.26678 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16460 -1.10358 -1.06584 -1.00318 -0.98080 1 1 C 1S 0.02332 0.33002 -0.15144 -0.27941 0.21816 2 1PX -0.01519 -0.11706 0.02941 0.05482 0.04724 3 1PY -0.00478 -0.05078 0.03494 -0.03735 -0.14177 4 1PZ -0.00272 -0.02392 0.00789 0.00546 -0.00558 5 2 C 1S 0.04277 0.35052 -0.06855 -0.31489 -0.17513 6 1PX -0.02221 -0.02265 -0.05804 -0.03074 0.18248 7 1PY -0.01752 -0.12443 0.04709 0.02035 -0.03979 8 1PZ -0.00425 -0.01575 -0.00582 -0.00343 0.02524 9 3 C 1S 0.13474 0.37701 0.08382 -0.08707 -0.40042 10 1PX -0.04685 0.08870 -0.12520 -0.08309 0.03698 11 1PY -0.02768 -0.06024 0.06365 -0.18460 -0.07266 12 1PZ -0.00419 0.00774 -0.01760 -0.03349 -0.00508 13 4 C 1S 0.15947 0.36004 -0.04326 0.37760 -0.14118 14 1PX -0.05297 0.10716 -0.06755 -0.08010 0.09554 15 1PY 0.01737 0.05706 0.05006 -0.14385 -0.13099 16 1PZ 0.00120 0.01814 -0.01158 -0.03332 0.00317 17 5 C 1S 0.05635 0.33987 -0.14659 0.22397 0.23065 18 1PX -0.02783 0.00080 -0.02547 -0.14492 0.14622 19 1PY 0.02135 0.12817 -0.03652 -0.00812 0.01162 20 1PZ -0.00121 0.01064 -0.00838 -0.02599 0.02454 21 6 C 1S 0.02549 0.32914 -0.16880 -0.08294 0.39493 22 1PX -0.01644 -0.10607 0.03765 -0.05669 -0.02486 23 1PY 0.00578 0.07175 -0.02727 -0.10689 0.01216 24 1PZ -0.00192 -0.01123 0.00361 -0.01928 -0.00333 25 7 H 1S 0.00438 0.09409 -0.04935 -0.11147 0.08985 26 8 H 1S 0.01292 0.10546 -0.00935 -0.13637 -0.09343 27 9 H 1S 0.01986 0.09966 -0.04914 0.11597 0.09270 28 10 H 1S 0.00508 0.09403 -0.05573 -0.03069 0.16651 29 11 O 1S 0.31767 0.03115 0.63198 -0.07080 0.41985 30 1PX 0.04864 0.05273 0.17328 -0.04227 -0.06532 31 1PY -0.10249 0.02504 0.02506 -0.06977 -0.07063 32 1PZ 0.11081 -0.00208 0.09453 -0.03234 0.02646 33 12 O 1S 0.47696 -0.21007 -0.35814 -0.24797 -0.06460 34 1PX 0.03152 0.00183 0.00814 0.01973 -0.00555 35 1PY -0.00250 0.00490 0.03214 -0.01378 0.02038 36 1PZ -0.27577 0.09663 0.13305 0.05794 0.00459 37 13 C 1S 0.15974 0.14899 0.36705 -0.17344 -0.25618 38 1PX -0.05353 0.05718 -0.13876 -0.00994 -0.20523 39 1PY -0.07903 -0.04149 -0.08325 -0.02404 -0.00146 40 1PZ -0.00715 -0.00314 -0.06322 -0.00164 -0.04560 41 14 C 1S 0.22070 0.08680 -0.01491 0.45337 -0.10458 42 1PX -0.04334 0.08731 0.00318 0.09111 -0.03332 43 1PY 0.07357 0.02220 0.02651 0.01807 -0.02466 44 1PZ 0.04486 -0.00089 -0.02277 0.00237 -0.01043 45 15 H 1S 0.07417 0.03836 0.00247 0.19828 -0.03808 46 16 H 1S 0.08057 0.03206 -0.02507 0.19625 -0.03724 47 17 H 1S 0.06369 0.05324 0.13145 -0.08099 -0.11105 48 18 H 1S 0.04351 0.05951 0.13818 -0.08633 -0.11713 49 19 S 1S 0.57492 -0.13883 -0.09908 0.05090 0.06384 50 1PX 0.13581 0.02085 0.06354 0.10845 -0.00647 51 1PY 0.07362 -0.00671 0.12817 -0.07531 0.11866 52 1PZ 0.20570 -0.10463 -0.20831 -0.14425 -0.06382 53 1D 0 0.05187 -0.02764 -0.05178 -0.03488 -0.00944 54 1D+1 -0.01471 0.00182 -0.00188 -0.00673 -0.00253 55 1D-1 -0.00301 0.00014 -0.01001 -0.00014 -0.01584 56 1D+2 -0.00666 0.00362 -0.00978 0.00604 -0.01817 57 1D-2 0.00050 0.00047 0.01509 -0.01483 0.01173 6 7 8 9 10 O O O O O Eigenvalues -- -0.92041 -0.86108 -0.81016 -0.78518 -0.70603 1 1 C 1S -0.30394 0.20408 -0.19987 -0.18958 -0.19939 2 1PX 0.04544 0.12795 0.01361 -0.14635 -0.07447 3 1PY -0.14229 -0.12136 -0.18579 0.18248 -0.14803 4 1PZ -0.00547 0.00981 -0.01317 -0.00673 -0.03106 5 2 C 1S -0.30936 -0.14307 -0.11100 0.32576 0.10965 6 1PX -0.13415 0.09450 -0.22510 -0.03825 -0.24274 7 1PY 0.01750 0.04455 -0.01647 0.17714 0.00794 8 1PZ -0.01978 0.02021 -0.03304 0.01073 -0.05330 9 3 C 1S 0.03931 -0.16141 0.23352 -0.15099 0.17302 10 1PX -0.12424 -0.18605 -0.04464 0.16050 0.14675 11 1PY -0.01197 0.16724 0.06165 0.30384 0.07642 12 1PZ -0.02022 -0.01266 0.01570 0.05686 -0.00962 13 4 C 1S 0.09514 -0.20257 -0.15168 -0.24695 -0.13561 14 1PX 0.15670 -0.17953 0.01728 0.10854 -0.12448 15 1PY -0.02405 -0.10236 0.20918 -0.26029 0.11078 16 1PZ 0.02602 -0.03986 0.03575 -0.00271 -0.04657 17 5 C 1S 0.35178 -0.09069 -0.01126 0.33026 -0.15380 18 1PX 0.04405 0.14604 0.23188 0.05516 0.21928 19 1PY 0.00382 -0.06535 0.01933 -0.17904 -0.00438 20 1PZ 0.00780 0.01801 0.04315 -0.00646 0.02357 21 6 C 1S 0.15434 0.27741 0.24154 -0.07832 0.20995 22 1PX -0.10785 0.12868 0.00821 -0.17046 0.08503 23 1PY -0.17451 0.04812 -0.11564 -0.22935 -0.11947 24 1PZ -0.03351 0.02524 -0.00826 -0.04829 -0.00192 25 7 H 1S -0.14865 0.12899 -0.12955 -0.11681 -0.17515 26 8 H 1S -0.13636 -0.03094 -0.07227 0.25043 0.03931 27 9 H 1S 0.15436 -0.00737 -0.02926 0.25345 -0.07625 28 10 H 1S 0.07445 0.17056 0.15003 -0.04172 0.18231 29 11 O 1S -0.05568 -0.26160 -0.17264 0.02036 0.22704 30 1PX 0.13417 0.17679 -0.12975 -0.05775 -0.00498 31 1PY 0.18883 0.14534 -0.27960 -0.01304 0.07409 32 1PZ 0.02186 0.01936 0.03750 0.00463 -0.16484 33 12 O 1S 0.29066 -0.06047 -0.34084 -0.09748 0.30248 34 1PX -0.02054 0.02327 0.01834 -0.00438 -0.00856 35 1PY 0.00570 -0.03954 0.01444 -0.01007 -0.03460 36 1PZ -0.00462 0.00238 -0.09484 -0.03719 0.17966 37 13 C 1S 0.26727 0.36150 0.00287 0.05395 -0.19461 38 1PX -0.02468 0.00764 0.20673 0.02035 0.03692 39 1PY 0.02921 0.09682 -0.06652 0.12562 -0.10095 40 1PZ -0.01277 0.00910 0.09350 0.02365 -0.12237 41 14 C 1S -0.26758 0.31445 -0.13769 0.06770 0.23355 42 1PX 0.10360 -0.08409 -0.19902 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1S 0.85082 26 8 H 1S 0.85236 27 9 H 1S 0.84793 28 10 H 1S 0.85440 29 11 O 1S 1.86811 30 1PX 1.47866 31 1PY 1.52040 32 1PZ 1.70509 33 12 O 1S 1.88524 34 1PX 1.77373 35 1PY 1.70566 36 1PZ 1.32695 37 13 C 1S 1.09745 38 1PX 0.82936 39 1PY 0.99125 40 1PZ 1.10135 41 14 C 1S 1.13371 42 1PX 1.11262 43 1PY 1.16923 44 1PZ 1.19139 45 15 H 1S 0.80516 46 16 H 1S 0.80713 47 17 H 1S 0.85290 48 18 H 1S 0.84478 49 19 S 1S 1.83091 50 1PX 1.04359 51 1PY 0.76782 52 1PZ 0.78735 53 1D 0 0.08238 54 1D+1 0.10894 55 1D-1 0.10134 56 1D+2 0.02251 57 1D-2 0.03924 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.158017 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.142131 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.092868 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.896976 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.201197 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.119046 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850818 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.852361 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847926 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854399 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.572259 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.691576 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 4.019421 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.606945 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.805162 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.807131 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.852901 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844783 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 4.784085 Mulliken charges: 1 1 C -0.158017 2 C -0.142131 3 C -0.092868 4 C 0.103024 5 C -0.201197 6 C -0.119046 7 H 0.149182 8 H 0.147639 9 H 0.152074 10 H 0.145601 11 O -0.572259 12 O -0.691576 13 C -0.019421 14 C -0.606945 15 H 0.194838 16 H 0.192869 17 H 0.147099 18 H 0.155217 19 S 1.215915 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008834 2 C 0.005508 3 C -0.092868 4 C 0.103024 5 C -0.049122 6 C 0.026555 11 O -0.572259 12 O -0.691576 13 C 0.282896 14 C -0.219238 19 S 1.215915 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4434 Y= -0.9219 Z= -2.6669 Tot= 3.1695 N-N= 3.431209070803D+02 E-N=-6.145723355579D+02 KE=-3.440782606291D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164601 -0.938705 2 O -1.103582 -1.089003 3 O -1.065840 -0.917341 4 O -1.003176 -0.996257 5 O -0.980803 -0.942769 6 O -0.920415 -0.884447 7 O -0.861081 -0.837749 8 O -0.810163 -0.726932 9 O -0.785185 -0.775389 10 O -0.706026 -0.673634 11 O -0.649437 -0.581837 12 O -0.616402 -0.549611 13 O -0.590194 -0.545241 14 O -0.587720 -0.554866 15 O -0.572385 -0.572035 16 O -0.545478 -0.494926 17 O -0.535335 -0.463270 18 O -0.526531 -0.505371 19 O -0.515153 -0.451756 20 O -0.487806 -0.437010 21 O -0.474622 -0.430472 22 O -0.468030 -0.415058 23 O -0.450897 -0.407628 24 O -0.445696 -0.378327 25 O -0.409666 -0.292068 26 O -0.396681 -0.290052 27 O -0.359028 -0.392924 28 O -0.348022 -0.387005 29 O -0.328878 -0.272229 30 V 0.004047 -0.286029 31 V 0.005490 -0.279938 32 V 0.010272 -0.112229 33 V 0.026759 -0.144428 34 V 0.049463 -0.127057 35 V 0.090075 -0.244021 36 V 0.111616 -0.130449 37 V 0.123296 -0.211524 38 V 0.137207 -0.203393 39 V 0.161658 -0.226129 40 V 0.170544 -0.208481 41 V 0.174430 -0.172402 42 V 0.178256 -0.222798 43 V 0.180097 -0.226623 44 V 0.185546 -0.201735 45 V 0.192957 -0.249425 46 V 0.200422 -0.249343 47 V 0.202217 -0.237166 48 V 0.206773 -0.196544 49 V 0.209258 -0.238040 50 V 0.210873 -0.180477 51 V 0.216959 -0.144543 52 V 0.220318 -0.229991 53 V 0.222539 -0.228567 54 V 0.226298 -0.190816 55 V 0.228765 -0.122969 56 V 0.234002 -0.106274 57 V 0.266779 -0.032226 Total kinetic energy from orbitals=-3.440782606291D+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,-2.4675497716,0.3961413797,-0.857 9734448|C,-1.075524895,0.4203619278,-0.9160148923|C,-0.3755157666,1.64 01966146,-0.9213939351|C,-1.0895433659,2.848521808,-0.8637504024|C,-2. 4967670632,2.8132216436,-0.8032449854|C,-3.1808211631,1.5994925481,-0. 8001198754|H,-2.9984040787,-0.5538582376,-0.8550540758|H,-0.5234013319 ,-0.5184393988,-0.9555151586|H,-3.0568641891,3.7457288917,-0.755408794 8|H,-4.2684181981,1.5861949577,-0.7507576893|O,1.7868349577,2.79358689 15,-1.2222761997|O,1.3141860248,3.8346054593,1.0921157019|C,1.12710653 52,1.5571255499,-0.9527204727|C,-0.426749973,4.1832903802,-0.889526935 3|H,-0.4390120019,4.5855609768,-1.9235390705|H,-0.9813596584,4.9131122 214,-0.2668948099|H,1.5158730951,1.1668756085,0.0131856616|H,1.4881881 783,0.912691026,-1.7826481906|S,1.3103885153,4.1490711715,-0.337670170 8||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0780082|RMSD=4.882e-009|RM SF=1.414e-005|Dipole=-0.6342191,0.1703217,-1.0600566|PG=C01 [X(C8H8O2S 1)]||@ CHARLIE BROWN -- WHICH DO YOU THINK LASTS LONGER IN LIFE, THE GOOD THINGS OR THE BAD THINGS? LINUS -- GOOD THINGS LAST EIGHT SECONDS .. BAD THINGS LAST THREE WEEKS CHARLIE BROWN -- WHAT ABOUT IN BETWEEN? SNOOPY -- IN BETWEEN YOU SHOULD TAKE A NAP ... Job cpu time: 0 days 0 hours 1 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 20:32:33 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\endo pm6 opt+freq.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.4675497716,0.3961413797,-0.8579734448 C,0,-1.075524895,0.4203619278,-0.9160148923 C,0,-0.3755157666,1.6401966146,-0.9213939351 C,0,-1.0895433659,2.848521808,-0.8637504024 C,0,-2.4967670632,2.8132216436,-0.8032449854 C,0,-3.1808211631,1.5994925481,-0.8001198754 H,0,-2.9984040787,-0.5538582376,-0.8550540758 H,0,-0.5234013319,-0.5184393988,-0.9555151586 H,0,-3.0568641891,3.7457288917,-0.7554087948 H,0,-4.2684181981,1.5861949577,-0.7507576893 O,0,1.7868349577,2.7935868915,-1.2222761997 O,0,1.3141860248,3.8346054593,1.0921157019 C,0,1.1271065352,1.5571255499,-0.9527204727 C,0,-0.426749973,4.1832903802,-0.8895269353 H,0,-0.4390120019,4.5855609768,-1.9235390705 H,0,-0.9813596584,4.9131122214,-0.2668948099 H,0,1.5158730951,1.1668756085,0.0131856616 H,0,1.4881881783,0.912691026,-1.7826481906 S,0,1.3103885153,4.1490711715,-0.3376701708 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3934 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4001 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4064 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0898 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4047 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.5052 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.409 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.4905 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3932 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0888 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0888 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.4271 calculate D2E/DX2 analytically ! ! R14 R(11,19) 1.6873 calculate D2E/DX2 analytically ! ! R15 R(12,19) 1.464 calculate D2E/DX2 analytically ! ! R16 R(13,17) 1.1119 calculate D2E/DX2 analytically ! ! R17 R(13,18) 1.1111 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.1096 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.1081 calculate D2E/DX2 analytically ! ! R20 R(14,19) 1.823 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.7173 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.1714 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.1111 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.8271 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.5136 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 119.6591 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.5326 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 116.6839 calculate D2E/DX2 analytically ! ! A9 A(4,3,13) 123.7625 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.2021 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 122.9276 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 117.8598 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.8172 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 119.6165 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 119.566 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9033 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 120.0181 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 120.0785 calculate D2E/DX2 analytically ! ! A19 A(13,11,19) 117.8049 calculate D2E/DX2 analytically ! ! A20 A(3,13,11) 114.6821 calculate D2E/DX2 analytically ! ! A21 A(3,13,17) 110.5063 calculate D2E/DX2 analytically ! ! A22 A(3,13,18) 111.8377 calculate D2E/DX2 analytically ! ! A23 A(11,13,17) 107.8496 calculate D2E/DX2 analytically ! ! A24 A(11,13,18) 102.1928 calculate D2E/DX2 analytically ! ! A25 A(17,13,18) 109.3706 calculate D2E/DX2 analytically ! ! A26 A(4,14,15) 109.6254 calculate D2E/DX2 analytically ! ! A27 A(4,14,16) 110.9485 calculate D2E/DX2 analytically ! ! A28 A(4,14,19) 113.6839 calculate D2E/DX2 analytically ! ! A29 A(15,14,16) 106.2192 calculate D2E/DX2 analytically ! ! A30 A(15,14,19) 107.4239 calculate D2E/DX2 analytically ! ! A31 A(16,14,19) 108.6143 calculate D2E/DX2 analytically ! ! A32 A(11,19,12) 109.8005 calculate D2E/DX2 analytically ! ! A33 A(11,19,14) 97.2065 calculate D2E/DX2 analytically ! ! A34 A(12,19,14) 107.587 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.1951 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.671 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9593 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.1745 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.1134 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.7642 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.9591 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.0814 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.1782 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,13) 178.5751 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -179.6877 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,13) -1.2908 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0794 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) -178.8789 calculate D2E/DX2 analytically ! ! D15 D(13,3,4,5) -178.3564 calculate D2E/DX2 analytically ! ! D16 D(13,3,4,14) 2.844 calculate D2E/DX2 analytically ! ! D17 D(2,3,13,11) 168.2055 calculate D2E/DX2 analytically ! ! D18 D(2,3,13,17) -69.6507 calculate D2E/DX2 analytically ! ! D19 D(2,3,13,18) 52.4474 calculate D2E/DX2 analytically ! ! D20 D(4,3,13,11) -13.4722 calculate D2E/DX2 analytically ! ! D21 D(4,3,13,17) 108.6715 calculate D2E/DX2 analytically ! ! D22 D(4,3,13,18) -129.2303 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.0002 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) 179.8213 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) 178.8605 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,9) -1.3184 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,15) 97.023 calculate D2E/DX2 analytically ! ! D28 D(3,4,14,16) -145.9739 calculate D2E/DX2 analytically ! ! D29 D(3,4,14,19) -23.2124 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,15) -81.7918 calculate D2E/DX2 analytically ! ! D31 D(5,4,14,16) 35.2113 calculate D2E/DX2 analytically ! ! D32 D(5,4,14,19) 157.9729 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.0168 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) 179.8608 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) -179.838 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) 0.0396 calculate D2E/DX2 analytically ! ! D37 D(19,11,13,3) 48.5614 calculate D2E/DX2 analytically ! ! D38 D(19,11,13,17) -75.0131 calculate D2E/DX2 analytically ! ! D39 D(19,11,13,18) 169.7683 calculate D2E/DX2 analytically ! ! D40 D(13,11,19,12) 50.6771 calculate D2E/DX2 analytically ! ! D41 D(13,11,19,14) -60.9905 calculate D2E/DX2 analytically ! ! D42 D(4,14,19,11) 45.6432 calculate D2E/DX2 analytically ! ! D43 D(4,14,19,12) -67.8265 calculate D2E/DX2 analytically ! ! D44 D(15,14,19,11) -75.8271 calculate D2E/DX2 analytically ! ! D45 D(15,14,19,12) 170.7032 calculate D2E/DX2 analytically ! ! D46 D(16,14,19,11) 169.6781 calculate D2E/DX2 analytically ! ! D47 D(16,14,19,12) 56.2084 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.467550 0.396141 -0.857973 2 6 0 -1.075525 0.420362 -0.916015 3 6 0 -0.375516 1.640197 -0.921394 4 6 0 -1.089543 2.848522 -0.863750 5 6 0 -2.496767 2.813222 -0.803245 6 6 0 -3.180821 1.599493 -0.800120 7 1 0 -2.998404 -0.553858 -0.855054 8 1 0 -0.523401 -0.518439 -0.955515 9 1 0 -3.056864 3.745729 -0.755409 10 1 0 -4.268418 1.586195 -0.750758 11 8 0 1.786835 2.793587 -1.222276 12 8 0 1.314186 3.834605 1.092116 13 6 0 1.127107 1.557126 -0.952720 14 6 0 -0.426750 4.183290 -0.889527 15 1 0 -0.439012 4.585561 -1.923539 16 1 0 -0.981360 4.913112 -0.266895 17 1 0 1.515873 1.166876 0.013186 18 1 0 1.488188 0.912691 -1.782648 19 16 0 1.310389 4.149071 -0.337670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393445 0.000000 3 C 2.434810 1.406428 0.000000 4 C 2.813024 2.428763 1.404709 0.000000 5 C 2.417876 2.785395 2.426861 1.408966 0.000000 6 C 1.400056 2.415792 2.808221 2.436712 1.393226 7 H 1.088262 2.156452 3.420208 3.901284 3.404637 8 H 2.150741 1.089839 2.163965 3.415460 3.875219 9 H 3.402580 3.874218 3.413275 2.164964 1.088837 10 H 2.161215 3.403093 3.897015 3.422204 2.155713 11 O 4.896963 3.730831 2.469129 2.899157 4.304093 12 O 5.470595 4.626053 3.424141 3.252028 4.377097 13 C 3.778679 2.478944 1.505243 2.566935 3.838304 14 C 4.302134 3.818539 2.543809 1.490492 2.483849 15 H 4.775105 4.332336 3.111832 2.136270 2.937789 16 H 4.791781 4.540378 3.392255 2.151854 2.644555 17 H 4.149772 2.852374 2.162134 3.222599 4.413422 18 H 4.095084 2.750648 2.178168 3.352091 4.522291 19 S 5.350515 4.464341 3.078548 2.779903 4.061488 6 7 8 9 10 6 C 0.000000 7 H 2.161762 0.000000 8 H 3.401715 2.477294 0.000000 9 H 2.150278 4.301139 4.964031 0.000000 10 H 1.088798 2.490711 4.300763 2.476181 0.000000 11 O 5.126567 5.851389 4.046958 4.958423 6.192432 12 O 5.364828 6.453566 5.149613 4.746296 6.294204 13 C 4.310838 4.635259 2.651821 4.725942 5.399382 14 C 3.777421 5.390285 4.703186 2.669635 4.639243 15 H 4.206684 5.840015 5.195672 2.987138 5.003595 16 H 4.012734 5.856805 5.494149 2.430874 4.701835 17 H 4.786184 4.908509 2.817323 5.305766 5.849570 18 H 4.820447 4.810479 2.603608 5.453332 5.887013 19 S 5.185092 6.399291 5.052739 4.405688 6.153215 11 12 13 14 15 11 O 0.000000 12 O 2.581381 0.000000 13 C 1.427143 3.066475 0.000000 14 C 2.634759 2.660704 3.052082 0.000000 15 H 2.942335 3.568166 3.544945 1.109573 0.000000 16 H 3.614975 2.877432 4.022267 1.108108 1.773669 17 H 2.060577 2.884710 1.111939 3.699653 4.388609 18 H 1.985189 4.102698 1.111061 3.893774 4.150172 19 S 1.687266 1.463964 2.670217 1.823010 2.401230 16 17 18 19 16 H 0.000000 17 H 4.510976 0.000000 18 H 4.939590 1.813945 0.000000 19 S 2.416791 3.009786 3.548765 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 3.059608 0.528488 0.271996 2 6 0 1.918146 1.319752 0.159508 3 6 0 0.662834 0.741159 -0.100226 4 6 0 0.559124 -0.652302 -0.244161 5 6 0 1.718869 -1.443732 -0.126619 6 6 0 2.958044 -0.860556 0.129173 7 1 0 4.025736 0.987516 0.472505 8 1 0 2.000146 2.400173 0.276622 9 1 0 1.645761 -2.524784 -0.234078 10 1 0 3.846163 -1.483842 0.219945 11 8 0 -1.707706 1.098936 -0.691100 12 8 0 -2.225277 -0.319452 1.402657 13 6 0 -0.512315 1.679165 -0.170416 14 6 0 -0.727539 -1.342298 -0.544113 15 1 0 -0.800964 -1.536581 -1.634075 16 1 0 -0.770500 -2.332988 -0.049553 17 1 0 -0.743477 2.089999 0.836653 18 1 0 -0.330828 2.516851 -0.877381 19 16 0 -2.201800 -0.385642 -0.059621 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488355 0.7369132 0.6155753 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.781821088275 0.998697571282 0.513998014918 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 3.624770111792 2.493970283351 0.301425940336 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 1.252575454262 1.400587602232 -0.189400052095 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 1.056590916956 -1.232672969182 -0.461397174291 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 3.248191777773 -2.728257781109 -0.239275452100 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 5.589893096931 -1.626215331611 0.244101360037 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 7.607538783459 1.866134598309 0.892904773924 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 3.779728205095 4.535669547369 0.522739065588 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 3.110036786738 -4.771151006647 -0.442343457128 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 7.268195576626 -2.804054531497 0.415636467634 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 -3.227097180323 2.076688665753 -1.305990474689 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 -4.205164529428 -0.603677266665 2.650637913961 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 -0.968134260288 3.173161051051 -0.322039142055 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 -1.374849875730 -2.536575008836 -1.028224964490 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 -1.513602542312 -2.903717997980 -3.087953403501 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 -1.456033201298 -4.408707902783 -0.093640847971 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 -1.404967122519 3.949526255327 1.581045527831 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 -0.625174105654 4.756158568796 -1.658010327199 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 -4.160798660122 -0.728757576667 -0.112668030932 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 343.1209070803 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\endo 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) = -0.780082450859E-01 A.U. after 2 cycles NFock= 1 Conv=0.61D-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=2.54D-01 Max=2.86D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.80D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.11D-02 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.41D-03 Max=2.38D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.09D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.52D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.11D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.27D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.35D-06 Max=1.52D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=3.01D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.01D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.54D-08 Max=2.08D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 90.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16460 -1.10358 -1.06584 -1.00318 -0.98080 Alpha occ. eigenvalues -- -0.92041 -0.86108 -0.81016 -0.78518 -0.70603 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59019 -0.58772 -0.57238 Alpha occ. eigenvalues -- -0.54548 -0.53533 -0.52653 -0.51515 -0.48781 Alpha occ. eigenvalues -- -0.47462 -0.46803 -0.45090 -0.44570 -0.40967 Alpha occ. eigenvalues -- -0.39668 -0.35903 -0.34802 -0.32888 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01027 0.02676 0.04946 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12330 0.13721 0.16166 Alpha virt. eigenvalues -- 0.17054 0.17443 0.17826 0.18010 0.18555 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20222 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21087 0.21696 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22876 0.23400 0.26678 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16460 -1.10358 -1.06584 -1.00318 -0.98080 1 1 C 1S 0.02332 0.33002 -0.15144 -0.27941 0.21816 2 1PX -0.01519 -0.11706 0.02941 0.05482 0.04724 3 1PY -0.00478 -0.05078 0.03494 -0.03735 -0.14177 4 1PZ -0.00272 -0.02392 0.00789 0.00546 -0.00558 5 2 C 1S 0.04277 0.35052 -0.06855 -0.31489 -0.17513 6 1PX -0.02221 -0.02265 -0.05804 -0.03074 0.18248 7 1PY -0.01752 -0.12443 0.04709 0.02035 -0.03979 8 1PZ -0.00425 -0.01575 -0.00582 -0.00343 0.02524 9 3 C 1S 0.13474 0.37701 0.08382 -0.08707 -0.40042 10 1PX -0.04685 0.08870 -0.12520 -0.08309 0.03698 11 1PY -0.02768 -0.06024 0.06365 -0.18460 -0.07266 12 1PZ -0.00419 0.00774 -0.01760 -0.03349 -0.00508 13 4 C 1S 0.15947 0.36004 -0.04326 0.37760 -0.14118 14 1PX -0.05297 0.10716 -0.06755 -0.08010 0.09554 15 1PY 0.01737 0.05706 0.05006 -0.14385 -0.13099 16 1PZ 0.00120 0.01814 -0.01158 -0.03332 0.00317 17 5 C 1S 0.05635 0.33987 -0.14659 0.22397 0.23065 18 1PX -0.02783 0.00080 -0.02547 -0.14492 0.14622 19 1PY 0.02135 0.12817 -0.03652 -0.00812 0.01162 20 1PZ -0.00121 0.01064 -0.00838 -0.02599 0.02454 21 6 C 1S 0.02549 0.32914 -0.16880 -0.08294 0.39493 22 1PX -0.01644 -0.10607 0.03765 -0.05669 -0.02486 23 1PY 0.00578 0.07175 -0.02727 -0.10689 0.01216 24 1PZ -0.00192 -0.01123 0.00361 -0.01928 -0.00333 25 7 H 1S 0.00438 0.09409 -0.04935 -0.11147 0.08985 26 8 H 1S 0.01292 0.10546 -0.00935 -0.13637 -0.09343 27 9 H 1S 0.01986 0.09966 -0.04914 0.11597 0.09270 28 10 H 1S 0.00508 0.09403 -0.05573 -0.03069 0.16651 29 11 O 1S 0.31767 0.03115 0.63198 -0.07080 0.41985 30 1PX 0.04864 0.05273 0.17328 -0.04227 -0.06532 31 1PY -0.10249 0.02504 0.02506 -0.06977 -0.07063 32 1PZ 0.11081 -0.00208 0.09453 -0.03234 0.02646 33 12 O 1S 0.47696 -0.21007 -0.35814 -0.24797 -0.06460 34 1PX 0.03152 0.00183 0.00814 0.01973 -0.00555 35 1PY -0.00250 0.00490 0.03214 -0.01378 0.02038 36 1PZ -0.27577 0.09663 0.13305 0.05794 0.00459 37 13 C 1S 0.15974 0.14899 0.36705 -0.17344 -0.25618 38 1PX -0.05353 0.05718 -0.13876 -0.00994 -0.20523 39 1PY -0.07903 -0.04149 -0.08325 -0.02404 -0.00146 40 1PZ -0.00715 -0.00314 -0.06322 -0.00164 -0.04560 41 14 C 1S 0.22070 0.08680 -0.01491 0.45337 -0.10458 42 1PX -0.04334 0.08731 0.00318 0.09111 -0.03332 43 1PY 0.07357 0.02220 0.02651 0.01807 -0.02466 44 1PZ 0.04486 -0.00089 -0.02277 0.00237 -0.01043 45 15 H 1S 0.07417 0.03836 0.00247 0.19828 -0.03808 46 16 H 1S 0.08057 0.03206 -0.02507 0.19625 -0.03724 47 17 H 1S 0.06369 0.05324 0.13145 -0.08099 -0.11105 48 18 H 1S 0.04351 0.05951 0.13818 -0.08633 -0.11713 49 19 S 1S 0.57492 -0.13883 -0.09908 0.05090 0.06384 50 1PX 0.13581 0.02085 0.06354 0.10845 -0.00647 51 1PY 0.07362 -0.00671 0.12817 -0.07531 0.11866 52 1PZ 0.20570 -0.10463 -0.20831 -0.14425 -0.06382 53 1D 0 0.05187 -0.02764 -0.05178 -0.03488 -0.00944 54 1D+1 -0.01471 0.00182 -0.00188 -0.00673 -0.00253 55 1D-1 -0.00301 0.00014 -0.01001 -0.00014 -0.01584 56 1D+2 -0.00666 0.00362 -0.00978 0.00604 -0.01817 57 1D-2 0.00050 0.00047 0.01509 -0.01483 0.01173 6 7 8 9 10 O O O O O Eigenvalues -- -0.92041 -0.86108 -0.81016 -0.78518 -0.70603 1 1 C 1S -0.30394 0.20408 -0.19987 -0.18958 -0.19939 2 1PX 0.04544 0.12795 0.01361 -0.14635 -0.07447 3 1PY -0.14229 -0.12136 -0.18579 0.18248 -0.14803 4 1PZ -0.00547 0.00981 -0.01317 -0.00673 -0.03106 5 2 C 1S -0.30936 -0.14307 -0.11100 0.32576 0.10965 6 1PX -0.13415 0.09450 -0.22510 -0.03825 -0.24274 7 1PY 0.01750 0.04455 -0.01647 0.17714 0.00794 8 1PZ -0.01978 0.02021 -0.03304 0.01073 -0.05330 9 3 C 1S 0.03931 -0.16141 0.23352 -0.15099 0.17302 10 1PX -0.12424 -0.18605 -0.04464 0.16050 0.14675 11 1PY -0.01197 0.16724 0.06165 0.30384 0.07642 12 1PZ -0.02022 -0.01266 0.01570 0.05686 -0.00962 13 4 C 1S 0.09514 -0.20257 -0.15168 -0.24695 -0.13561 14 1PX 0.15670 -0.17953 0.01728 0.10854 -0.12448 15 1PY -0.02405 -0.10236 0.20918 -0.26029 0.11078 16 1PZ 0.02602 -0.03986 0.03575 -0.00271 -0.04657 17 5 C 1S 0.35178 -0.09069 -0.01126 0.33026 -0.15380 18 1PX 0.04405 0.14604 0.23188 0.05516 0.21928 19 1PY 0.00382 -0.06535 0.01933 -0.17904 -0.00438 20 1PZ 0.00780 0.01801 0.04315 -0.00646 0.02357 21 6 C 1S 0.15434 0.27741 0.24154 -0.07832 0.20995 22 1PX -0.10785 0.12868 0.00821 -0.17046 0.08503 23 1PY -0.17451 0.04812 -0.11564 -0.22935 -0.11947 24 1PZ -0.03351 0.02524 -0.00826 -0.04829 -0.00192 25 7 H 1S -0.14865 0.12899 -0.12955 -0.11681 -0.17515 26 8 H 1S -0.13636 -0.03094 -0.07227 0.25043 0.03931 27 9 H 1S 0.15436 -0.00737 -0.02926 0.25345 -0.07625 28 10 H 1S 0.07445 0.17056 0.15003 -0.04172 0.18231 29 11 O 1S -0.05568 -0.26160 -0.17264 0.02036 0.22704 30 1PX 0.13417 0.17679 -0.12975 -0.05775 -0.00498 31 1PY 0.18883 0.14534 -0.27960 -0.01304 0.07409 32 1PZ 0.02186 0.01936 0.03750 0.00463 -0.16484 33 12 O 1S 0.29066 -0.06047 -0.34084 -0.09748 0.30248 34 1PX -0.02054 0.02327 0.01834 -0.00438 -0.00856 35 1PY 0.00570 -0.03954 0.01444 -0.01007 -0.03460 36 1PZ -0.00462 0.00238 -0.09484 -0.03719 0.17966 37 13 C 1S 0.26727 0.36150 0.00287 0.05395 -0.19461 38 1PX -0.02468 0.00764 0.20673 0.02035 0.03692 39 1PY 0.02921 0.09682 -0.06652 0.12562 -0.10095 40 1PZ -0.01277 0.00910 0.09350 0.02365 -0.12237 41 14 C 1S -0.26758 0.31445 -0.13769 0.06770 0.23355 42 1PX 0.10360 -0.08409 -0.19902 -0.10281 -0.03268 43 1PY -0.01936 -0.06452 0.11160 -0.13223 -0.14127 44 1PZ 0.02040 -0.02012 0.01181 -0.01812 -0.11094 45 15 H 1S -0.13193 0.16040 -0.07202 0.05878 0.19163 46 16 H 1S -0.10369 0.16864 -0.11290 0.09999 0.15512 47 17 H 1S 0.11736 0.17852 0.01149 0.06189 -0.18262 48 18 H 1S 0.12796 0.19476 -0.03868 0.07558 -0.08693 49 19 S 1S -0.23112 0.01718 0.36662 0.12664 -0.26999 50 1PX -0.10936 0.07923 0.05869 -0.00420 0.01584 51 1PY 0.00992 -0.18427 0.05603 -0.02313 -0.07830 52 1PZ 0.17816 -0.00193 -0.13371 -0.03992 -0.01470 53 1D 0 0.03624 -0.00857 -0.02633 -0.00560 0.00675 54 1D+1 0.01157 -0.00264 -0.00681 -0.00200 -0.00785 55 1D-1 0.01081 0.02524 -0.01418 -0.00082 -0.00018 56 1D+2 0.00791 0.02107 -0.01239 -0.00873 0.00270 57 1D-2 0.01015 -0.02357 0.00516 -0.00659 -0.01474 11 12 13 14 15 O O O O O Eigenvalues -- -0.64944 -0.61640 -0.59019 -0.58772 -0.57238 1 1 C 1S -0.05381 -0.01534 -0.08159 -0.14464 0.08692 2 1PX -0.27354 0.05002 -0.25904 0.05799 0.13632 3 1PY -0.09293 0.24803 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38 39 40 36 1PZ 1.32695 37 13 C 1S 0.00000 1.09745 38 1PX 0.00000 0.00000 0.82936 39 1PY 0.00000 0.00000 0.00000 0.99125 40 1PZ 0.00000 0.00000 0.00000 0.00000 1.10135 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 1.13371 42 1PX 0.00000 1.11262 43 1PY 0.00000 0.00000 1.16923 44 1PZ 0.00000 0.00000 0.00000 1.19139 45 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.80516 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 0.80713 47 17 H 1S 0.00000 0.85290 48 18 H 1S 0.00000 0.00000 0.84478 49 19 S 1S 0.00000 0.00000 0.00000 1.83091 50 1PX 0.00000 0.00000 0.00000 0.00000 1.04359 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 0.76782 52 1PZ 0.00000 0.78735 53 1D 0 0.00000 0.00000 0.08238 54 1D+1 0.00000 0.00000 0.00000 0.10894 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.10134 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 0.02251 57 1D-2 0.00000 0.03924 Gross orbital populations: 1 1 1 C 1S 1.10439 2 1PX 1.04549 3 1PY 0.99289 4 1PZ 1.01525 5 2 C 1S 1.10518 6 1PX 0.97015 7 1PY 1.06470 8 1PZ 1.00210 9 3 C 1S 1.10259 10 1PX 0.97856 11 1PY 0.98098 12 1PZ 1.03073 13 4 C 1S 1.07827 14 1PX 0.91971 15 1PY 0.93784 16 1PZ 0.96116 17 5 C 1S 1.10919 18 1PX 0.98327 19 1PY 1.07183 20 1PZ 1.03691 21 6 C 1S 1.10460 22 1PX 1.02899 23 1PY 1.00157 24 1PZ 0.98389 25 7 H 1S 0.85082 26 8 H 1S 0.85236 27 9 H 1S 0.84793 28 10 H 1S 0.85440 29 11 O 1S 1.86811 30 1PX 1.47866 31 1PY 1.52040 32 1PZ 1.70509 33 12 O 1S 1.88524 34 1PX 1.77373 35 1PY 1.70566 36 1PZ 1.32695 37 13 C 1S 1.09745 38 1PX 0.82936 39 1PY 0.99125 40 1PZ 1.10135 41 14 C 1S 1.13371 42 1PX 1.11262 43 1PY 1.16923 44 1PZ 1.19139 45 15 H 1S 0.80516 46 16 H 1S 0.80713 47 17 H 1S 0.85290 48 18 H 1S 0.84478 49 19 S 1S 1.83091 50 1PX 1.04359 51 1PY 0.76782 52 1PZ 0.78735 53 1D 0 0.08238 54 1D+1 0.10894 55 1D-1 0.10134 56 1D+2 0.02251 57 1D-2 0.03924 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.158017 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.142131 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.092868 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.896976 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.201197 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.119046 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 0.850818 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.852361 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847926 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854399 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.572259 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.691576 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 4.019421 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.606945 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.805162 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.807131 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.852901 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844783 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 4.784085 Mulliken charges: 1 1 C -0.158017 2 C -0.142131 3 C -0.092868 4 C 0.103024 5 C -0.201197 6 C -0.119046 7 H 0.149182 8 H 0.147639 9 H 0.152074 10 H 0.145601 11 O -0.572259 12 O -0.691576 13 C -0.019421 14 C -0.606945 15 H 0.194838 16 H 0.192869 17 H 0.147099 18 H 0.155217 19 S 1.215915 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008834 2 C 0.005508 3 C -0.092868 4 C 0.103024 5 C -0.049122 6 C 0.026555 11 O -0.572259 12 O -0.691576 13 C 0.282896 14 C -0.219238 19 S 1.215915 APT charges: 1 1 C -0.241839 2 C -0.124388 3 C -0.109871 4 C 0.192342 5 C -0.242662 6 C -0.133484 7 H 0.188375 8 H 0.170475 9 H 0.178507 10 H 0.180707 11 O -0.781150 12 O -0.775198 13 C 0.083891 14 C -0.813737 15 H 0.200759 16 H 0.217849 17 H 0.113367 18 H 0.131724 19 S 1.564344 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.053464 2 C 0.046088 3 C -0.109871 4 C 0.192342 5 C -0.064154 6 C 0.047223 11 O -0.781150 12 O -0.775198 13 C 0.328983 14 C -0.395129 19 S 1.564344 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4434 Y= -0.9219 Z= -2.6669 Tot= 3.1695 N-N= 3.431209070803D+02 E-N=-6.145723355630D+02 KE=-3.440782606247D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164601 -0.938705 2 O -1.103582 -1.089003 3 O -1.065840 -0.917341 4 O -1.003176 -0.996257 5 O -0.980803 -0.942769 6 O -0.920415 -0.884447 7 O -0.861081 -0.837749 8 O -0.810163 -0.726932 9 O -0.785185 -0.775389 10 O -0.706026 -0.673634 11 O -0.649437 -0.581837 12 O -0.616402 -0.549611 13 O -0.590194 -0.545241 14 O -0.587720 -0.554866 15 O -0.572385 -0.572035 16 O -0.545478 -0.494926 17 O -0.535335 -0.463270 18 O -0.526531 -0.505371 19 O -0.515153 -0.451756 20 O -0.487806 -0.437010 21 O -0.474622 -0.430472 22 O -0.468030 -0.415058 23 O -0.450897 -0.407628 24 O -0.445696 -0.378327 25 O -0.409666 -0.292068 26 O -0.396681 -0.290052 27 O -0.359028 -0.392924 28 O -0.348022 -0.387005 29 O -0.328878 -0.272229 30 V 0.004047 -0.286029 31 V 0.005490 -0.279938 32 V 0.010272 -0.112229 33 V 0.026759 -0.144428 34 V 0.049463 -0.127057 35 V 0.090075 -0.244021 36 V 0.111616 -0.130449 37 V 0.123296 -0.211524 38 V 0.137207 -0.203393 39 V 0.161658 -0.226129 40 V 0.170544 -0.208481 41 V 0.174430 -0.172402 42 V 0.178256 -0.222798 43 V 0.180097 -0.226623 44 V 0.185546 -0.201735 45 V 0.192957 -0.249425 46 V 0.200422 -0.249343 47 V 0.202217 -0.237166 48 V 0.206773 -0.196544 49 V 0.209258 -0.238040 50 V 0.210873 -0.180477 51 V 0.216959 -0.144543 52 V 0.220318 -0.229991 53 V 0.222539 -0.228567 54 V 0.226298 -0.190816 55 V 0.228765 -0.122969 56 V 0.234002 -0.106274 57 V 0.266779 -0.032226 Total kinetic energy from orbitals=-3.440782606247D+01 Exact polarizability: 119.848 -0.596 102.530 1.170 0.669 50.088 Approx polarizability: 87.926 0.841 93.856 2.990 0.599 44.288 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 --- -1.4961 -0.4618 -0.0886 0.1453 1.2023 1.6551 Low frequencies --- 27.9614 97.2280 141.3400 Diagonal vibrational polarizability: 184.2550946 48.8512413 58.7754791 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 27.9614 97.2280 141.3400 Red. masses -- 4.1176 5.3654 2.9702 Frc consts -- 0.0019 0.0299 0.0350 IR Inten -- 5.7033 9.0889 11.3838 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 0.14 -0.06 0.00 0.14 -0.02 0.01 -0.09 2 6 -0.04 -0.01 0.03 -0.09 -0.03 0.24 -0.02 0.01 -0.09 3 6 -0.02 0.01 -0.09 -0.05 -0.04 0.08 -0.03 -0.01 0.02 4 6 -0.03 0.01 -0.09 -0.01 -0.03 -0.05 -0.03 -0.01 0.03 5 6 -0.05 -0.01 0.02 0.04 0.01 -0.22 -0.04 -0.02 0.12 6 6 -0.07 -0.03 0.13 0.01 0.02 -0.14 -0.04 0.00 0.07 7 1 -0.07 -0.04 0.22 -0.09 0.00 0.27 0.00 0.02 -0.19 8 1 -0.03 -0.01 0.03 -0.14 -0.05 0.42 -0.01 0.02 -0.18 9 1 -0.06 -0.01 0.02 0.09 0.02 -0.41 -0.05 -0.03 0.21 10 1 -0.09 -0.04 0.22 0.05 0.05 -0.28 -0.05 -0.01 0.15 11 8 -0.08 0.01 0.02 0.03 -0.10 -0.19 0.02 -0.01 -0.06 12 8 0.25 -0.06 0.08 0.14 0.29 0.03 0.18 0.11 -0.03 13 6 0.00 0.04 -0.19 -0.06 -0.05 -0.01 -0.08 -0.05 0.22 14 6 -0.02 0.06 -0.21 -0.01 -0.07 0.06 -0.01 0.01 -0.11 15 1 -0.07 0.31 -0.25 -0.07 -0.17 0.08 0.04 0.16 -0.14 16 1 -0.01 -0.05 -0.43 0.02 -0.02 0.16 -0.03 -0.06 -0.25 17 1 0.09 0.24 -0.26 -0.20 -0.10 -0.02 -0.17 -0.39 0.34 18 1 -0.01 -0.11 -0.37 0.00 -0.03 0.05 -0.10 0.19 0.50 19 16 0.03 0.00 0.08 0.01 -0.02 0.03 0.01 -0.02 -0.03 4 5 6 A A A Frequencies -- 225.4645 254.8552 294.3957 Red. masses -- 3.1029 3.3804 7.3335 Frc consts -- 0.0929 0.1294 0.3745 IR Inten -- 5.3572 3.3140 19.6101 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.16 -0.06 0.01 0.01 -0.02 0.07 -0.02 2 6 -0.03 -0.01 0.16 -0.06 -0.01 -0.01 -0.12 -0.07 0.01 3 6 -0.04 -0.01 0.18 -0.06 -0.02 0.00 -0.06 -0.19 -0.02 4 6 -0.03 -0.01 0.18 -0.05 -0.02 0.02 0.08 -0.19 -0.01 5 6 -0.04 -0.02 0.16 -0.03 -0.01 0.00 0.16 -0.08 0.05 6 6 0.01 0.01 -0.16 -0.04 0.00 0.00 0.11 0.06 0.00 7 1 0.06 0.02 -0.38 -0.07 0.01 0.03 -0.07 0.19 -0.06 8 1 -0.04 -0.03 0.28 -0.07 -0.01 -0.02 -0.24 -0.06 0.05 9 1 -0.07 -0.03 0.28 -0.02 -0.01 0.00 0.27 -0.09 0.12 10 1 0.05 0.03 -0.38 -0.04 0.02 0.00 0.19 0.16 -0.01 11 8 0.01 -0.01 -0.05 -0.03 0.11 0.03 -0.23 0.18 0.32 12 8 0.06 -0.05 -0.02 0.22 -0.13 -0.06 -0.03 0.28 -0.09 13 6 0.01 0.03 -0.08 0.00 0.06 0.01 0.03 -0.07 -0.02 14 6 0.00 0.03 -0.04 -0.02 -0.13 0.16 0.04 -0.08 -0.09 15 1 0.11 0.22 -0.09 0.03 -0.61 0.26 0.04 0.01 -0.10 16 1 -0.07 -0.05 -0.22 -0.05 0.08 0.61 -0.06 -0.11 -0.17 17 1 -0.05 0.27 -0.20 0.03 0.06 0.02 0.29 0.16 -0.05 18 1 0.11 -0.15 -0.27 0.04 0.05 0.02 0.08 -0.23 -0.21 19 16 0.00 0.01 -0.02 0.04 0.07 -0.08 0.03 -0.03 -0.07 7 8 9 A A A Frequencies -- 338.9605 392.9956 410.1208 Red. masses -- 5.8831 9.0041 2.4856 Frc consts -- 0.3982 0.8193 0.2463 IR Inten -- 20.3507 26.2844 12.1165 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.14 -0.01 0.20 -0.05 0.11 -0.03 0.00 0.03 2 6 0.11 0.02 0.02 0.20 -0.03 -0.02 0.00 0.01 -0.15 3 6 0.01 0.21 0.03 0.12 0.04 0.00 -0.05 -0.03 0.20 4 6 -0.03 0.22 0.02 0.09 0.05 0.13 -0.03 -0.03 0.18 5 6 -0.15 0.05 -0.01 0.13 0.05 0.00 0.02 0.00 -0.16 6 6 -0.09 -0.14 -0.02 0.19 -0.04 -0.02 -0.02 0.00 0.06 7 1 0.08 -0.26 -0.02 0.18 -0.07 0.24 -0.03 0.01 0.05 8 1 0.28 0.01 0.05 0.25 -0.03 -0.11 0.06 0.05 -0.54 9 1 -0.32 0.06 -0.03 0.10 0.06 -0.08 0.09 0.04 -0.55 10 1 -0.16 -0.24 -0.04 0.17 -0.08 -0.13 -0.02 0.00 0.12 11 8 -0.09 -0.02 0.16 -0.25 -0.01 -0.01 0.02 0.00 0.00 12 8 0.02 0.16 -0.08 0.22 -0.02 -0.04 0.01 0.00 -0.01 13 6 -0.07 0.13 -0.01 -0.09 -0.17 -0.05 0.01 0.03 0.00 14 6 0.10 0.00 0.05 -0.02 0.20 0.10 0.00 0.00 0.00 15 1 0.18 -0.19 0.08 0.12 0.14 0.10 0.11 0.19 -0.05 16 1 0.26 0.04 0.18 -0.07 0.24 0.19 -0.06 -0.08 -0.18 17 1 -0.04 0.26 -0.07 -0.09 -0.24 -0.01 -0.05 0.26 -0.12 18 1 -0.20 0.02 -0.18 -0.16 -0.14 -0.03 0.12 -0.14 -0.17 19 16 0.07 -0.19 -0.06 -0.31 0.01 -0.07 0.01 0.00 -0.01 10 11 12 A A A Frequencies -- 437.0364 454.7924 568.7211 Red. masses -- 6.2523 2.7006 6.2527 Frc consts -- 0.7036 0.3291 1.1916 IR Inten -- 21.7434 1.4309 1.5824 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.14 -0.07 -0.05 0.02 0.19 -0.25 0.03 -0.08 2 6 0.07 0.07 0.06 0.01 0.04 -0.09 -0.04 0.29 0.06 3 6 0.11 -0.05 0.06 0.04 0.00 -0.12 0.14 -0.01 -0.03 4 6 -0.14 -0.02 -0.12 -0.06 -0.02 0.13 0.18 0.00 0.05 5 6 -0.08 0.10 -0.03 -0.06 -0.01 0.08 -0.03 -0.31 -0.07 6 6 -0.11 0.14 0.08 -0.02 0.05 -0.19 -0.22 -0.02 0.00 7 1 0.15 0.09 -0.24 -0.10 -0.04 0.56 -0.14 -0.14 -0.14 8 1 -0.05 0.07 0.12 0.00 0.06 -0.23 -0.06 0.26 0.17 9 1 0.02 0.09 -0.02 -0.04 -0.02 0.19 -0.05 -0.28 -0.11 10 1 -0.17 0.06 0.25 0.04 0.08 -0.57 -0.09 0.17 0.13 11 8 0.22 -0.13 0.17 0.07 -0.01 0.05 0.01 -0.06 0.06 12 8 0.09 0.07 -0.04 0.01 0.01 -0.02 0.03 0.00 -0.03 13 6 0.21 -0.03 0.02 0.06 0.01 0.00 0.08 -0.16 -0.02 14 6 -0.16 -0.11 -0.05 -0.03 -0.03 0.00 0.10 0.21 0.10 15 1 -0.19 -0.27 -0.01 0.06 0.13 -0.04 0.16 0.22 0.09 16 1 -0.08 -0.04 0.09 -0.07 -0.10 -0.16 0.06 0.21 0.12 17 1 0.28 0.24 -0.08 0.14 -0.09 0.07 0.14 -0.18 0.01 18 1 0.16 -0.22 -0.25 -0.02 0.08 0.07 0.02 -0.15 -0.03 19 16 -0.16 -0.06 -0.04 0.00 -0.02 -0.01 -0.01 0.01 -0.03 13 14 15 A A A Frequencies -- 613.8940 639.2016 663.1806 Red. masses -- 6.2129 3.4213 5.8223 Frc consts -- 1.3795 0.8236 1.5087 IR Inten -- 36.0398 26.2555 68.1721 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.10 -0.02 0.01 0.00 0.08 -0.05 0.02 0.05 2 6 -0.18 -0.07 -0.07 0.05 0.05 -0.07 0.02 0.07 -0.05 3 6 -0.17 0.06 -0.02 0.00 -0.02 0.22 0.01 -0.04 0.19 4 6 0.14 0.03 -0.09 0.03 0.03 -0.19 0.08 0.00 -0.19 5 6 0.15 -0.04 0.05 -0.03 -0.01 0.08 0.02 -0.10 0.06 6 6 0.20 -0.12 -0.01 -0.02 0.01 -0.08 -0.02 0.00 -0.06 7 1 -0.30 0.09 0.10 0.02 -0.06 0.20 -0.04 -0.04 0.13 8 1 -0.07 -0.08 -0.04 0.10 0.07 -0.39 0.05 0.09 -0.32 9 1 0.02 -0.05 0.24 -0.09 -0.04 0.36 -0.01 -0.12 0.34 10 1 0.28 0.02 0.01 0.00 0.01 -0.22 0.05 0.09 -0.12 11 8 0.21 -0.17 0.10 -0.07 -0.14 0.04 0.03 0.32 -0.17 12 8 0.05 0.02 -0.02 -0.02 0.01 0.00 0.00 -0.01 0.05 13 6 -0.03 0.24 0.07 -0.06 -0.12 0.04 0.08 0.08 0.03 14 6 0.08 0.08 0.01 0.03 0.00 -0.10 0.01 0.03 -0.02 15 1 0.05 0.06 0.02 -0.11 -0.34 0.00 -0.13 -0.21 0.04 16 1 0.12 0.12 0.07 0.06 0.15 0.23 0.17 0.10 0.20 17 1 -0.03 0.48 -0.05 -0.19 0.14 -0.10 0.03 0.23 -0.06 18 1 -0.13 0.07 -0.18 0.00 -0.32 -0.19 0.46 0.01 0.02 19 16 -0.13 0.02 -0.02 0.05 0.10 -0.01 -0.09 -0.18 0.05 16 17 18 A A A Frequencies -- 746.8988 792.7599 828.1003 Red. masses -- 4.9291 1.2673 4.6019 Frc consts -- 1.6201 0.4692 1.8593 IR Inten -- 22.7463 47.8513 13.0622 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 -0.01 -0.03 -0.01 0.05 -0.23 -0.11 -0.08 2 6 0.06 0.16 0.05 -0.03 -0.02 0.04 -0.06 0.12 -0.02 3 6 0.06 0.08 -0.02 0.00 -0.01 -0.02 0.03 -0.02 0.03 4 6 0.03 0.01 0.08 -0.01 0.01 -0.01 -0.10 0.10 0.04 5 6 0.03 -0.05 0.01 0.00 0.02 0.05 0.02 0.28 0.01 6 6 0.00 -0.05 0.02 0.01 -0.02 0.06 0.19 -0.15 -0.01 7 1 0.03 -0.13 -0.18 0.05 0.07 -0.53 -0.31 -0.02 0.25 8 1 0.17 0.15 -0.03 0.03 0.02 -0.36 -0.01 0.08 0.17 9 1 0.03 -0.03 -0.27 0.05 0.06 -0.39 -0.22 0.27 0.09 10 1 0.07 0.02 -0.15 0.11 0.04 -0.52 0.11 -0.16 0.28 11 8 -0.03 0.03 -0.02 0.01 0.00 0.01 0.02 0.06 0.00 12 8 -0.02 0.01 0.06 0.00 0.00 0.01 -0.01 0.00 0.01 13 6 -0.01 0.06 -0.02 0.02 -0.02 -0.03 0.12 -0.24 -0.03 14 6 0.21 -0.38 -0.19 -0.02 0.06 -0.04 -0.03 0.00 -0.05 15 1 0.31 -0.39 -0.14 -0.04 -0.16 0.01 0.03 -0.14 -0.02 16 1 0.22 -0.32 -0.16 -0.01 0.15 0.17 0.02 0.04 0.07 17 1 -0.02 -0.06 0.03 0.07 -0.13 0.04 0.18 -0.24 0.01 18 1 -0.11 0.15 0.08 -0.03 0.06 0.06 0.26 -0.22 0.01 19 16 -0.12 0.08 0.04 0.01 -0.01 0.00 0.02 -0.01 0.01 19 20 21 A A A Frequencies -- 854.8501 873.4704 897.5082 Red. masses -- 1.9684 2.7160 1.4066 Frc consts -- 0.8475 1.2209 0.6676 IR Inten -- 41.2664 16.6280 10.1521 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.04 0.01 0.02 0.04 0.00 0.00 -0.03 2 6 0.02 0.10 0.05 -0.06 -0.15 0.02 0.02 0.01 -0.09 3 6 0.04 0.03 0.02 -0.06 -0.05 -0.01 0.00 0.00 0.00 4 6 0.00 -0.02 -0.09 0.02 0.09 -0.05 0.01 0.01 -0.05 5 6 0.03 0.01 -0.02 -0.06 0.09 -0.04 -0.02 0.01 0.09 6 6 0.06 -0.04 0.02 -0.10 0.03 -0.01 -0.02 -0.01 0.06 7 1 0.03 -0.03 -0.31 0.03 0.08 -0.26 -0.03 -0.02 0.18 8 1 0.16 0.12 -0.26 -0.11 -0.10 -0.32 -0.09 -0.05 0.53 9 1 0.00 -0.02 0.20 -0.19 0.07 0.25 0.06 0.06 -0.51 10 1 0.10 0.01 -0.11 -0.16 -0.07 -0.05 0.05 0.02 -0.43 11 8 -0.03 0.00 0.00 0.02 0.03 0.00 0.00 0.01 -0.02 12 8 0.02 -0.01 -0.05 0.01 0.00 -0.01 0.01 0.00 -0.02 13 6 -0.02 0.02 -0.01 0.06 -0.11 0.00 -0.01 -0.03 0.06 14 6 -0.10 -0.10 0.15 0.22 -0.03 0.11 0.02 -0.02 0.05 15 1 -0.38 0.47 0.03 0.22 0.38 0.02 -0.12 0.18 0.02 16 1 -0.02 -0.33 -0.40 0.43 -0.16 -0.22 0.12 -0.10 -0.11 17 1 -0.04 0.00 0.00 0.12 -0.08 0.01 -0.04 0.19 -0.05 18 1 -0.05 0.04 0.01 0.16 -0.12 -0.01 0.11 -0.19 -0.12 19 16 0.02 0.01 -0.01 -0.04 0.03 0.00 0.00 0.01 0.00 22 23 24 A A A Frequencies -- 943.8515 971.1594 984.4277 Red. masses -- 1.6090 1.7346 1.7161 Frc consts -- 0.8445 0.9639 0.9799 IR Inten -- 2.2915 8.7298 0.4706 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.09 0.00 0.00 0.00 0.02 0.01 -0.15 2 6 -0.02 -0.02 0.05 0.00 0.00 -0.10 -0.01 0.00 0.11 3 6 -0.02 -0.01 0.08 -0.02 -0.01 0.12 0.01 0.00 -0.06 4 6 0.01 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.02 5 6 -0.02 -0.01 0.10 0.01 0.01 -0.09 0.01 0.01 -0.07 6 6 0.00 0.01 -0.04 -0.02 0.00 0.10 -0.02 -0.01 0.13 7 1 -0.09 -0.03 0.50 -0.02 0.02 0.01 -0.09 -0.06 0.58 8 1 0.03 0.01 -0.29 -0.08 -0.05 0.43 0.08 0.05 -0.43 9 1 0.08 0.04 -0.47 -0.06 -0.04 0.42 -0.04 -0.02 0.25 10 1 -0.04 -0.01 0.19 0.08 0.05 -0.47 0.09 0.04 -0.52 11 8 0.00 -0.01 0.03 -0.01 -0.02 0.03 0.00 0.01 -0.01 12 8 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 13 6 0.04 0.03 -0.11 0.05 0.04 -0.13 -0.02 -0.01 0.05 14 6 0.02 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.17 0.10 0.02 0.04 -0.01 0.00 0.06 -0.02 -0.01 16 1 0.15 -0.04 -0.05 -0.01 0.01 0.00 -0.06 0.00 0.00 17 1 0.05 -0.35 0.08 0.01 -0.38 0.08 0.01 0.14 -0.03 18 1 -0.12 0.29 0.22 -0.10 0.33 0.25 0.03 -0.12 -0.09 19 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1058.0001 1070.2412 1092.8807 Red. masses -- 2.3392 5.3164 1.7063 Frc consts -- 1.5427 3.5878 1.2008 IR Inten -- 94.2519 125.2435 40.2207 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.08 -0.01 -0.04 0.19 0.01 0.00 0.05 0.00 2 6 -0.07 0.01 -0.01 0.17 0.00 0.03 0.05 0.02 0.01 3 6 0.05 0.05 0.03 -0.12 -0.16 -0.02 -0.04 -0.05 0.00 4 6 0.06 -0.07 -0.09 -0.11 0.17 -0.03 -0.02 0.04 -0.07 5 6 -0.08 0.04 0.02 0.17 -0.05 0.03 0.04 0.00 0.03 6 6 0.02 0.07 0.00 -0.05 -0.18 -0.02 -0.01 -0.05 -0.01 7 1 -0.07 0.09 0.00 0.17 -0.25 0.00 0.07 -0.11 0.01 8 1 0.15 -0.01 -0.01 -0.40 0.05 -0.06 -0.13 0.04 -0.03 9 1 0.13 0.04 -0.10 -0.38 0.00 -0.10 -0.16 0.03 -0.10 10 1 -0.12 -0.14 -0.03 0.27 0.29 0.06 0.05 0.03 0.00 11 8 -0.01 0.00 0.00 -0.05 -0.05 -0.02 0.00 0.00 0.00 12 8 -0.01 0.01 0.19 -0.01 0.01 0.27 0.00 0.00 -0.13 13 6 0.02 0.00 0.00 0.06 0.08 0.02 -0.01 0.01 -0.01 14 6 0.00 -0.01 0.06 -0.06 0.00 0.04 -0.01 -0.01 0.03 15 1 0.66 0.12 -0.05 0.15 0.10 -0.02 0.71 0.06 -0.04 16 1 -0.58 -0.05 -0.08 0.16 -0.09 -0.13 -0.59 0.01 -0.02 17 1 -0.03 -0.01 -0.01 0.06 -0.06 0.06 -0.02 -0.01 0.00 18 1 -0.06 0.01 -0.01 0.08 0.04 0.03 0.07 0.04 0.05 19 16 0.00 -0.01 -0.09 0.01 0.00 -0.14 0.00 0.00 0.08 28 29 30 A A A Frequencies -- 1114.5157 1151.4808 1155.4100 Red. masses -- 5.7758 1.2206 1.3540 Frc consts -- 4.2270 0.9536 1.0650 IR Inten -- 37.1366 4.8660 4.0998 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.05 0.02 0.01 0.00 0.00 0.08 0.05 0.02 2 6 0.01 0.00 -0.01 -0.01 0.05 0.00 -0.04 0.05 0.00 3 6 -0.10 0.10 0.04 0.01 -0.06 0.03 0.03 0.01 -0.01 4 6 0.05 0.09 0.00 -0.01 -0.04 -0.01 0.02 0.00 0.01 5 6 0.02 -0.11 -0.01 0.00 0.04 0.00 -0.05 -0.05 -0.01 6 6 0.02 -0.03 0.00 0.01 -0.03 0.00 0.07 -0.06 0.01 7 1 0.07 0.07 0.02 0.08 -0.15 0.00 -0.16 0.52 0.02 8 1 -0.07 0.01 0.03 -0.28 0.07 -0.01 -0.39 0.09 -0.06 9 1 -0.24 -0.07 -0.05 0.03 0.03 0.02 -0.48 -0.02 -0.08 10 1 0.08 0.05 0.02 -0.18 -0.30 -0.06 -0.17 -0.40 -0.06 11 8 0.28 0.18 0.09 -0.01 0.00 -0.05 -0.01 -0.01 0.01 12 8 0.00 0.00 0.06 0.00 0.00 -0.01 0.00 0.00 0.00 13 6 -0.33 -0.26 -0.15 0.00 0.04 0.03 0.02 0.02 0.00 14 6 -0.09 -0.05 0.00 0.04 0.01 0.00 0.00 -0.01 -0.01 15 1 0.05 -0.05 -0.01 -0.04 0.06 0.00 -0.09 0.01 0.00 16 1 -0.03 -0.10 -0.12 -0.01 0.05 0.07 -0.02 0.00 0.01 17 1 0.26 -0.10 0.00 0.59 0.07 0.14 -0.19 -0.01 -0.04 18 1 -0.61 -0.10 -0.18 -0.58 0.00 -0.17 0.16 0.01 0.04 19 16 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1162.4973 1204.4329 1235.0147 Red. masses -- 1.3678 1.1581 1.1516 Frc consts -- 1.0890 0.9898 1.0349 IR Inten -- 22.2111 39.3608 44.0151 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 2 6 0.01 -0.07 -0.01 0.00 -0.01 0.00 0.05 0.01 0.01 3 6 0.02 0.06 0.03 -0.02 0.01 0.00 -0.01 -0.03 0.00 4 6 0.00 0.06 0.00 0.03 0.00 0.02 -0.06 0.01 -0.01 5 6 -0.02 -0.06 -0.01 0.01 0.02 0.00 0.02 -0.02 0.00 6 6 0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.03 0.00 7 1 -0.24 0.48 0.01 0.07 -0.15 0.00 -0.19 0.39 0.00 8 1 0.26 -0.09 0.05 0.05 -0.01 0.01 0.28 -0.01 0.04 9 1 -0.27 -0.03 -0.05 -0.27 0.04 -0.02 0.35 -0.05 0.05 10 1 0.26 0.38 0.08 0.06 0.12 0.02 -0.14 -0.21 -0.04 11 8 -0.04 -0.01 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 13 6 0.07 -0.01 0.04 0.01 -0.01 0.00 -0.02 -0.01 -0.01 14 6 -0.03 -0.02 0.00 0.07 -0.07 -0.04 -0.04 -0.04 -0.02 15 1 0.02 -0.05 0.00 -0.40 0.48 -0.08 0.24 0.42 -0.12 16 1 -0.10 -0.04 -0.06 -0.45 0.22 0.46 0.27 0.16 0.39 17 1 0.42 0.00 0.11 -0.02 0.01 -0.01 0.04 0.08 -0.03 18 1 -0.29 -0.07 -0.13 0.03 0.01 0.02 -0.01 0.05 0.07 19 16 0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 34 35 36 A A A Frequencies -- 1242.6983 1245.3342 1275.8225 Red. masses -- 1.1654 1.2203 1.4371 Frc consts -- 1.0604 1.1150 1.3783 IR Inten -- 19.2129 4.0632 45.8143 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 -0.01 0.04 0.00 0.05 0.01 0.01 2 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.08 0.03 -0.01 3 6 -0.06 0.02 0.00 -0.06 0.01 -0.01 -0.07 0.04 0.00 4 6 0.03 0.04 0.01 0.03 0.03 0.01 0.06 -0.01 0.01 5 6 0.05 -0.01 0.01 0.05 0.00 0.01 -0.01 -0.03 0.00 6 6 -0.03 0.00 -0.01 -0.03 -0.01 -0.01 0.05 0.04 0.01 7 1 -0.04 0.08 0.00 -0.03 0.06 0.00 0.22 -0.35 0.00 8 1 0.27 -0.02 0.04 0.29 -0.03 0.05 0.20 0.01 0.04 9 1 0.14 -0.01 0.02 0.02 0.00 0.00 -0.32 0.00 -0.05 10 1 -0.24 -0.32 -0.07 -0.22 -0.28 -0.06 -0.02 -0.06 -0.01 11 8 0.00 -0.01 0.00 -0.01 -0.02 -0.01 -0.03 -0.04 -0.01 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 0.00 0.03 -0.07 -0.01 0.00 -0.01 0.00 14 6 0.01 0.00 0.00 0.02 0.01 0.01 -0.10 -0.02 -0.02 15 1 -0.17 -0.11 0.03 -0.20 -0.21 0.06 0.24 0.11 -0.05 16 1 -0.25 -0.04 -0.11 -0.27 -0.08 -0.21 0.35 0.03 0.12 17 1 0.14 -0.48 0.25 0.18 0.47 -0.18 0.48 0.03 0.10 18 1 0.27 -0.31 -0.33 0.00 0.30 0.42 0.41 0.01 0.14 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 37 38 39 A A A Frequencies -- 1282.1007 1304.2864 1347.7674 Red. masses -- 2.0753 1.3121 4.2191 Frc consts -- 2.0099 1.3151 4.5154 IR Inten -- 32.8781 16.4370 1.8176 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.02 0.04 0.00 -0.16 -0.07 -0.03 2 6 0.03 0.05 0.01 -0.03 -0.01 0.00 0.10 -0.15 0.00 3 6 0.05 -0.16 -0.01 -0.04 -0.01 -0.01 0.21 -0.05 0.03 4 6 -0.06 -0.13 -0.02 0.04 -0.01 0.00 0.24 0.05 0.05 5 6 -0.01 0.06 0.00 0.06 0.00 0.01 0.14 0.11 0.03 6 6 0.00 0.01 0.00 0.00 0.03 0.00 -0.14 0.11 -0.01 7 1 -0.08 0.16 0.00 0.08 -0.18 0.00 -0.24 0.12 -0.03 8 1 0.65 -0.02 0.11 0.33 -0.04 0.05 -0.45 -0.10 -0.08 9 1 -0.60 0.10 -0.09 -0.34 0.03 -0.05 -0.42 0.15 -0.05 10 1 0.06 0.10 0.02 -0.17 -0.21 -0.05 -0.32 -0.16 -0.07 11 8 0.03 0.00 0.02 0.00 0.03 0.00 0.00 -0.01 0.00 12 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 13 6 -0.14 0.07 -0.03 0.11 -0.02 0.03 -0.13 0.06 -0.02 14 6 0.09 0.07 0.02 -0.06 -0.01 -0.01 -0.17 -0.07 -0.03 15 1 0.00 -0.10 0.04 0.12 0.02 -0.02 0.07 0.00 -0.04 16 1 0.09 -0.01 -0.09 0.18 0.00 0.04 0.13 -0.03 0.03 17 1 0.06 -0.01 0.03 -0.50 -0.07 -0.09 0.14 0.09 0.01 18 1 0.09 0.04 0.02 -0.52 -0.05 -0.20 0.13 0.07 0.09 19 16 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1477.8291 1535.2580 1645.1545 Red. masses -- 4.6889 4.9076 10.3988 Frc consts -- 6.0335 6.8153 16.5823 IR Inten -- 18.5369 35.4501 0.9375 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.17 0.01 0.04 0.22 0.03 -0.26 0.40 -0.01 2 6 0.06 0.17 0.03 -0.20 -0.04 -0.04 0.34 -0.19 0.04 3 6 -0.26 -0.05 -0.05 0.17 -0.19 0.01 -0.11 0.32 0.01 4 6 0.24 -0.11 0.03 0.23 0.16 0.05 0.17 -0.44 -0.01 5 6 -0.01 0.18 0.02 -0.20 0.08 -0.03 -0.26 0.13 -0.03 6 6 -0.20 -0.12 -0.04 0.00 -0.23 -0.02 0.08 -0.20 -0.01 7 1 -0.17 0.52 0.02 0.18 -0.15 0.02 0.02 -0.14 -0.01 8 1 -0.09 0.15 0.00 0.48 -0.09 0.07 -0.18 -0.07 -0.03 9 1 0.05 0.14 0.02 0.49 0.01 0.08 0.02 0.04 0.01 10 1 0.22 0.47 0.08 0.21 0.14 0.05 0.07 -0.06 0.01 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 0.07 -0.01 0.01 -0.04 0.05 0.00 0.02 -0.04 0.00 14 6 -0.08 0.00 -0.01 -0.07 -0.05 -0.02 0.00 0.03 0.00 15 1 0.03 -0.04 0.00 -0.07 -0.03 0.01 0.07 -0.01 0.00 16 1 0.12 0.00 0.00 -0.09 -0.02 -0.03 0.20 0.01 0.04 17 1 -0.06 -0.04 0.01 -0.08 0.06 -0.04 0.08 -0.05 0.06 18 1 -0.07 -0.02 -0.05 -0.11 0.05 0.02 0.12 -0.04 -0.03 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 -- 1647.6802 2647.9541 2663.6312 Red. masses -- 10.6692 1.0840 1.0861 Frc consts -- 17.0658 4.4782 4.5402 IR Inten -- 16.7416 51.2155 102.2892 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.12 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.35 -0.05 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.26 0.36 0.08 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.19 -0.23 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.41 0.11 0.08 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.34 -0.33 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.07 0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.06 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.16 0.09 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 10 1 0.04 0.15 0.02 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 0.00 -0.03 0.00 -0.02 -0.01 0.08 0.00 0.00 0.00 14 6 0.03 0.03 0.01 0.00 0.00 0.00 0.00 -0.04 0.08 15 1 0.06 0.02 -0.03 0.00 0.00 0.01 -0.06 -0.16 -0.71 16 1 0.08 0.00 0.05 0.00 0.00 0.00 0.04 0.62 -0.27 17 1 0.10 -0.01 0.02 0.17 -0.34 -0.73 0.00 0.00 -0.01 18 1 0.14 -0.03 0.01 0.09 0.45 -0.33 0.00 0.00 0.00 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 -- 2711.6515 2732.1114 2747.7572 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5290 4.6094 4.7578 IR Inten -- 65.6229 102.7810 26.2344 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 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 0.02 0.00 7 1 0.00 0.00 0.00 0.02 0.01 0.00 -0.45 -0.21 -0.09 8 1 0.00 -0.05 -0.01 0.00 0.01 0.00 0.05 0.61 0.07 9 1 0.00 0.00 0.00 -0.01 -0.11 -0.01 0.02 0.35 0.04 10 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.38 -0.27 0.04 11 8 -0.01 -0.01 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 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.01 -0.05 -0.02 0.00 0.00 0.00 15 1 0.00 0.00 0.03 0.05 0.11 0.67 0.00 0.00 0.03 16 1 0.00 0.03 -0.02 0.03 0.64 -0.33 0.00 0.04 -0.02 17 1 -0.12 0.20 0.52 0.01 -0.01 -0.02 0.00 0.01 0.02 18 1 0.15 0.62 -0.51 -0.01 -0.03 0.02 0.00 0.02 -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 -- 2752.4860 2757.7569 2767.2931 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8018 4.8692 IR Inten -- 46.1370 205.9474 130.6655 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.04 -0.02 -0.01 -0.04 -0.02 -0.01 2 6 0.00 -0.05 -0.01 -0.01 -0.02 0.00 0.00 -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 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 6 6 0.04 -0.02 0.00 0.01 -0.02 0.00 -0.04 0.03 0.00 7 1 -0.10 -0.05 -0.02 0.53 0.25 0.11 0.54 0.26 0.11 8 1 0.05 0.63 0.07 0.02 0.30 0.03 0.03 0.33 0.04 9 1 -0.03 -0.44 -0.04 0.05 0.68 0.07 -0.03 -0.44 -0.04 10 1 -0.51 0.36 -0.05 -0.23 0.16 -0.02 0.45 -0.32 0.05 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 0.00 -0.01 -0.03 0.00 0.01 0.04 0.00 -0.01 -0.04 16 1 0.00 -0.04 0.02 0.00 0.05 -0.02 0.00 -0.05 0.02 17 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.02 18 1 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 0.02 -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 -- 839.869412449.055412931.79580 X 0.99998 -0.00115 0.00654 Y 0.00098 0.99966 0.02609 Z -0.00657 -0.02608 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10313 0.03537 0.02954 Rotational constants (GHZ): 2.14884 0.73691 0.61558 Zero-point vibrational energy 355782.7 (Joules/Mol) 85.03410 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.23 139.89 203.36 324.39 366.68 (Kelvin) 423.57 487.69 565.43 590.07 628.80 654.34 818.26 883.26 919.67 954.17 1074.62 1140.60 1191.45 1229.94 1256.73 1291.31 1357.99 1397.28 1416.37 1522.22 1539.84 1572.41 1603.54 1656.72 1662.38 1672.57 1732.91 1776.91 1787.96 1791.76 1835.62 1844.65 1876.57 1939.13 2126.26 2208.89 2367.01 2370.64 3809.81 3832.37 3901.46 3930.89 3953.40 3960.21 3967.79 3981.51 Zero-point correction= 0.135510 (Hartree/Particle) Thermal correction to Energy= 0.145011 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099708 Sum of electronic and zero-point Energies= 0.057502 Sum of electronic and thermal Energies= 0.067003 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021700 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.592 97.335 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.630 25.891 Vibration 1 0.593 1.984 5.969 Vibration 2 0.603 1.951 3.509 Vibration 3 0.615 1.912 2.786 Vibration 4 0.650 1.802 1.915 Vibration 5 0.665 1.755 1.697 Vibration 6 0.689 1.684 1.449 Vibration 7 0.719 1.598 1.217 Vibration 8 0.760 1.485 0.989 Vibration 9 0.774 1.448 0.926 Vibration 10 0.797 1.389 0.836 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.973 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.137281D-45 -45.862390 -105.602057 Total V=0 0.293741D+17 16.467965 37.918891 Vib (Bot) 0.182422D-59 -59.738923 -137.553954 Vib (Bot) 1 0.740549D+01 0.869554 2.002222 Vib (Bot) 2 0.211191D+01 0.324674 0.747590 Vib (Bot) 3 0.143811D+01 0.157791 0.363327 Vib (Bot) 4 0.875286D+00 -0.057850 -0.133205 Vib (Bot) 5 0.764038D+00 -0.116885 -0.269137 Vib (Bot) 6 0.648013D+00 -0.188416 -0.433844 Vib (Bot) 7 0.548167D+00 -0.261087 -0.601176 Vib (Bot) 8 0.455846D+00 -0.341182 -0.785601 Vib (Bot) 9 0.431352D+00 -0.365169 -0.840832 Vib (Bot) 10 0.396485D+00 -0.401774 -0.925118 Vib (Bot) 11 0.375597D+00 -0.425278 -0.979239 Vib (Bot) 12 0.270958D+00 -0.567097 -1.305790 Vib (Bot) 13 0.239752D+00 -0.620238 -1.428151 Vib (V=0) 0.390330D+03 2.591432 5.966994 Vib (V=0) 1 0.792235D+01 0.898854 2.069688 Vib (V=0) 2 0.267029D+01 0.426558 0.982186 Vib (V=0) 3 0.202255D+01 0.305899 0.704358 Vib (V=0) 4 0.150803D+01 0.178410 0.410804 Vib (V=0) 5 0.141310D+01 0.150173 0.345787 Vib (V=0) 6 0.131849D+01 0.120076 0.276485 Vib (V=0) 7 0.124195D+01 0.094103 0.216681 Vib (V=0) 8 0.117661D+01 0.070631 0.162634 Vib (V=0) 9 0.116035D+01 0.064590 0.148723 Vib (V=0) 10 0.113812D+01 0.056189 0.129380 Vib (V=0) 11 0.112536D+01 0.051291 0.118101 Vib (V=0) 12 0.106870D+01 0.028855 0.066442 Vib (V=0) 13 0.105451D+01 0.023051 0.053076 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879060D+06 5.944018 13.686608 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027615 0.000008471 -0.000000930 2 6 0.000033936 0.000008772 0.000006895 3 6 -0.000005678 -0.000011714 0.000005674 4 6 -0.000010341 0.000033771 -0.000003324 5 6 0.000026030 0.000015134 0.000001746 6 6 -0.000002109 -0.000024416 -0.000000118 7 1 0.000004008 -0.000003402 -0.000000236 8 1 -0.000004404 -0.000001606 -0.000001867 9 1 -0.000000860 -0.000002275 -0.000003416 10 1 -0.000001306 0.000005059 -0.000001612 11 8 -0.000001349 -0.000006240 -0.000006334 12 8 -0.000005084 -0.000003035 0.000015803 13 6 0.000005267 0.000001040 0.000007013 14 6 0.000014302 -0.000065793 0.000002958 15 1 -0.000010767 0.000017612 0.000007479 16 1 0.000000947 0.000015493 -0.000006380 17 1 -0.000001577 0.000003108 -0.000001222 18 1 -0.000003454 0.000002331 -0.000007554 19 16 -0.000009945 0.000007688 -0.000014573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065793 RMS 0.000014136 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028066 RMS 0.000006019 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 --- 0.00033 0.00317 0.00779 0.01148 0.01231 Eigenvalues --- 0.01762 0.01805 0.02313 0.02664 0.02774 Eigenvalues --- 0.02983 0.03425 0.03739 0.04383 0.04579 Eigenvalues --- 0.05348 0.07471 0.08148 0.08910 0.09104 Eigenvalues --- 0.09384 0.10662 0.10921 0.11173 0.11241 Eigenvalues --- 0.14501 0.15119 0.15695 0.15869 0.16009 Eigenvalues --- 0.16695 0.19256 0.20705 0.24243 0.24997 Eigenvalues --- 0.25243 0.25460 0.26354 0.26496 0.27452 Eigenvalues --- 0.28063 0.28149 0.35814 0.37861 0.40880 Eigenvalues --- 0.48207 0.49712 0.52462 0.53118 0.54005 Eigenvalues --- 0.68856 Angle between quadratic step and forces= 67.53 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032699 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63323 0.00002 0.00000 0.00009 0.00009 2.63332 R2 2.64572 -0.00001 0.00000 -0.00007 -0.00007 2.64565 R3 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R4 2.65776 -0.00001 0.00000 -0.00007 -0.00007 2.65769 R5 2.05950 0.00000 0.00000 -0.00001 -0.00001 2.05949 R6 2.65452 0.00001 0.00000 0.00007 0.00007 2.65458 R7 2.84450 0.00000 0.00000 0.00001 0.00001 2.84451 R8 2.66256 -0.00002 0.00000 -0.00008 -0.00008 2.66248 R9 2.81662 -0.00003 0.00000 -0.00010 -0.00010 2.81652 R10 2.63282 0.00002 0.00000 0.00008 0.00008 2.63290 R11 2.05760 0.00000 0.00000 -0.00001 -0.00001 2.05760 R12 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R13 2.69691 -0.00001 0.00000 -0.00001 -0.00001 2.69690 R14 3.18847 0.00000 0.00000 0.00001 0.00001 3.18848 R15 2.76649 0.00002 0.00000 0.00004 0.00004 2.76654 R16 2.10126 0.00000 0.00000 -0.00003 -0.00003 2.10124 R17 2.09960 0.00000 0.00000 0.00002 0.00002 2.09963 R18 2.09679 0.00000 0.00000 0.00000 0.00000 2.09679 R19 2.09402 0.00001 0.00000 0.00007 0.00007 2.09409 R20 3.44499 -0.00001 0.00000 -0.00009 -0.00009 3.44490 A1 2.08946 0.00000 0.00000 -0.00001 -0.00001 2.08945 A2 2.09739 0.00000 0.00000 -0.00007 -0.00007 2.09731 A3 2.09633 0.00001 0.00000 0.00008 0.00008 2.09642 A4 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A5 2.08591 0.00000 0.00000 -0.00007 -0.00007 2.08584 A6 2.08845 0.00001 0.00000 0.00007 0.00007 2.08852 A7 2.08624 0.00000 0.00000 0.00002 0.00002 2.08626 A8 2.03652 0.00000 0.00000 -0.00001 -0.00001 2.03651 A9 2.16006 0.00000 0.00000 0.00000 0.00000 2.16006 A10 2.08047 0.00000 0.00000 -0.00002 -0.00002 2.08045 A11 2.14549 0.00000 0.00000 -0.00001 -0.00001 2.14548 A12 2.05704 0.00000 0.00000 0.00003 0.00003 2.05707 A13 2.10866 0.00000 0.00000 0.00002 0.00002 2.10868 A14 2.08770 0.00000 0.00000 0.00004 0.00004 2.08774 A15 2.08682 0.00000 0.00000 -0.00006 -0.00006 2.08676 A16 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A17 2.09471 0.00001 0.00000 0.00008 0.00008 2.09479 A18 2.09576 0.00000 0.00000 -0.00008 -0.00008 2.09569 A19 2.05608 -0.00001 0.00000 -0.00006 -0.00006 2.05603 A20 2.00158 0.00000 0.00000 -0.00001 -0.00001 2.00157 A21 1.92870 0.00000 0.00000 0.00005 0.00005 1.92875 A22 1.95194 0.00000 0.00000 -0.00010 -0.00010 1.95183 A23 1.88233 0.00000 0.00000 0.00001 0.00001 1.88234 A24 1.78360 0.00000 0.00000 -0.00004 -0.00004 1.78357 A25 1.90888 0.00000 0.00000 0.00009 0.00009 1.90897 A26 1.91332 0.00001 0.00000 0.00016 0.00016 1.91348 A27 1.93642 0.00000 0.00000 0.00003 0.00003 1.93645 A28 1.98416 0.00001 0.00000 0.00009 0.00009 1.98425 A29 1.85387 -0.00001 0.00000 -0.00036 -0.00036 1.85352 A30 1.87490 0.00000 0.00000 0.00013 0.00013 1.87503 A31 1.89568 -0.00001 0.00000 -0.00009 -0.00009 1.89559 A32 1.91638 0.00000 0.00000 0.00001 0.00001 1.91639 A33 1.69657 0.00000 0.00000 0.00002 0.00002 1.69659 A34 1.87775 -0.00001 0.00000 -0.00007 -0.00007 1.87767 D1 -0.00341 0.00000 0.00000 0.00000 0.00000 -0.00340 D2 3.13585 0.00000 0.00000 0.00011 0.00011 3.13596 D3 3.14088 0.00000 0.00000 -0.00003 -0.00003 3.14086 D4 -0.00305 0.00000 0.00000 0.00008 0.00008 -0.00297 D5 0.00198 0.00000 0.00000 -0.00013 -0.00013 0.00185 D6 -3.13748 0.00000 0.00000 -0.00014 -0.00014 -3.13762 D7 3.14088 0.00000 0.00000 -0.00010 -0.00010 3.14078 D8 0.00142 0.00000 0.00000 -0.00011 -0.00011 0.00131 D9 0.00311 0.00000 0.00000 0.00019 0.00019 0.00330 D10 3.11672 0.00000 0.00000 0.00041 0.00041 3.11714 D11 -3.13614 0.00000 0.00000 0.00008 0.00008 -3.13606 D12 -0.02253 0.00000 0.00000 0.00031 0.00031 -0.02222 D13 -0.00139 0.00000 0.00000 -0.00025 -0.00025 -0.00164 D14 -3.12203 0.00000 0.00000 -0.00038 -0.00037 -3.12240 D15 -3.11291 0.00000 0.00000 -0.00050 -0.00050 -3.11340 D16 0.04964 0.00000 0.00000 -0.00062 -0.00062 0.04902 D17 2.93574 0.00000 0.00000 0.00006 0.00006 2.93580 D18 -1.21563 0.00000 0.00000 0.00011 0.00011 -1.21553 D19 0.91538 0.00000 0.00000 0.00019 0.00019 0.91557 D20 -0.23514 0.00000 0.00000 0.00030 0.00030 -0.23483 D21 1.89668 0.00000 0.00000 0.00034 0.00034 1.89702 D22 -2.25549 0.00000 0.00000 0.00042 0.00042 -2.25507 D23 0.00000 0.00000 0.00000 0.00013 0.00013 0.00014 D24 3.13847 0.00000 0.00000 0.00020 0.00020 3.13867 D25 3.12170 0.00000 0.00000 0.00025 0.00025 3.12195 D26 -0.02301 0.00000 0.00000 0.00031 0.00031 -0.02270 D27 1.69337 0.00001 0.00000 0.00086 0.00086 1.69423 D28 -2.54773 0.00000 0.00000 0.00053 0.00053 -2.54719 D29 -0.40513 0.00000 0.00000 0.00051 0.00051 -0.40462 D30 -1.42754 0.00001 0.00000 0.00074 0.00074 -1.42680 D31 0.61455 0.00000 0.00000 0.00041 0.00041 0.61497 D32 2.75715 0.00000 0.00000 0.00039 0.00039 2.75754 D33 -0.00029 0.00000 0.00000 0.00006 0.00006 -0.00024 D34 3.13916 0.00000 0.00000 0.00007 0.00007 3.13924 D35 -3.13876 0.00000 0.00000 -0.00001 -0.00001 -3.13877 D36 0.00069 0.00000 0.00000 0.00001 0.00001 0.00070 D37 0.84756 0.00000 0.00000 0.00001 0.00001 0.84757 D38 -1.30923 0.00000 0.00000 -0.00006 -0.00006 -1.30928 D39 2.96302 -0.00001 0.00000 -0.00014 -0.00014 2.96287 D40 0.88448 -0.00001 0.00000 -0.00013 -0.00013 0.88435 D41 -1.06448 0.00000 0.00000 -0.00006 -0.00006 -1.06454 D42 0.79662 0.00000 0.00000 -0.00016 -0.00016 0.79647 D43 -1.18380 0.00000 0.00000 -0.00015 -0.00015 -1.18395 D44 -1.32343 -0.00001 0.00000 -0.00051 -0.00051 -1.32394 D45 2.97933 -0.00001 0.00000 -0.00051 -0.00051 2.97883 D46 2.96144 0.00001 0.00000 -0.00012 -0.00012 2.96132 D47 0.98102 0.00001 0.00000 -0.00011 -0.00011 0.98091 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001232 0.001800 YES RMS Displacement 0.000327 0.001200 YES Predicted change in Energy=-2.581731D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3934 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4001 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4064 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0898 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4047 -DE/DX = 0.0 ! ! R7 R(3,13) 1.5052 -DE/DX = 0.0 ! ! R8 R(4,5) 1.409 -DE/DX = 0.0 ! ! R9 R(4,14) 1.4905 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0888 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0888 -DE/DX = 0.0 ! ! R13 R(11,13) 1.4271 -DE/DX = 0.0 ! ! R14 R(11,19) 1.6873 -DE/DX = 0.0 ! ! R15 R(12,19) 1.464 -DE/DX = 0.0 ! ! R16 R(13,17) 1.1119 -DE/DX = 0.0 ! ! R17 R(13,18) 1.1111 -DE/DX = 0.0 ! ! R18 R(14,15) 1.1096 -DE/DX = 0.0 ! ! R19 R(14,16) 1.1081 -DE/DX = 0.0 ! ! R20 R(14,19) 1.823 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.7173 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.1714 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.1111 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8271 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.5136 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.6591 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.5326 -DE/DX = 0.0 ! ! A8 A(2,3,13) 116.6839 -DE/DX = 0.0 ! ! A9 A(4,3,13) 123.7625 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.2021 -DE/DX = 0.0 ! ! A11 A(3,4,14) 122.9276 -DE/DX = 0.0 ! ! A12 A(5,4,14) 117.8598 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8172 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.6165 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.566 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9033 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.0181 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.0785 -DE/DX = 0.0 ! ! A19 A(13,11,19) 117.8049 -DE/DX = 0.0 ! ! A20 A(3,13,11) 114.6821 -DE/DX = 0.0 ! ! A21 A(3,13,17) 110.5063 -DE/DX = 0.0 ! ! A22 A(3,13,18) 111.8377 -DE/DX = 0.0 ! ! A23 A(11,13,17) 107.8496 -DE/DX = 0.0 ! ! A24 A(11,13,18) 102.1928 -DE/DX = 0.0 ! ! A25 A(17,13,18) 109.3706 -DE/DX = 0.0 ! ! A26 A(4,14,15) 109.6254 -DE/DX = 0.0 ! ! A27 A(4,14,16) 110.9485 -DE/DX = 0.0 ! ! A28 A(4,14,19) 113.6839 -DE/DX = 0.0 ! ! A29 A(15,14,16) 106.2192 -DE/DX = 0.0 ! ! A30 A(15,14,19) 107.4239 -DE/DX = 0.0 ! ! A31 A(16,14,19) 108.6143 -DE/DX = 0.0 ! ! A32 A(11,19,12) 109.8005 -DE/DX = 0.0 ! ! A33 A(11,19,14) 97.2065 -DE/DX = 0.0 ! ! A34 A(12,19,14) 107.587 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.1951 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.671 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.9593 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.1745 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1134 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.7642 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.9591 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0814 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.1782 -DE/DX = 0.0 ! ! D10 D(1,2,3,13) 178.5751 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.6877 -DE/DX = 0.0 ! ! D12 D(8,2,3,13) -1.2908 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0794 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) -178.8789 -DE/DX = 0.0 ! ! D15 D(13,3,4,5) -178.3564 -DE/DX = 0.0 ! ! D16 D(13,3,4,14) 2.844 -DE/DX = 0.0 ! ! D17 D(2,3,13,11) 168.2055 -DE/DX = 0.0 ! ! D18 D(2,3,13,17) -69.6507 -DE/DX = 0.0 ! ! D19 D(2,3,13,18) 52.4474 -DE/DX = 0.0 ! ! D20 D(4,3,13,11) -13.4722 -DE/DX = 0.0 ! ! D21 D(4,3,13,17) 108.6715 -DE/DX = 0.0 ! ! D22 D(4,3,13,18) -129.2303 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0002 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) 179.8213 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) 178.8605 -DE/DX = 0.0 ! ! D26 D(14,4,5,9) -1.3184 -DE/DX = 0.0 ! ! D27 D(3,4,14,15) 97.023 -DE/DX = 0.0 ! ! D28 D(3,4,14,16) -145.9739 -DE/DX = 0.0 ! ! D29 D(3,4,14,19) -23.2124 -DE/DX = 0.0 ! ! D30 D(5,4,14,15) -81.7918 -DE/DX = 0.0 ! ! D31 D(5,4,14,16) 35.2113 -DE/DX = 0.0 ! ! D32 D(5,4,14,19) 157.9729 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.0168 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 179.8608 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -179.838 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.0396 -DE/DX = 0.0 ! ! D37 D(19,11,13,3) 48.5614 -DE/DX = 0.0 ! ! D38 D(19,11,13,17) -75.0131 -DE/DX = 0.0 ! ! D39 D(19,11,13,18) 169.7683 -DE/DX = 0.0 ! ! D40 D(13,11,19,12) 50.6771 -DE/DX = 0.0 ! ! D41 D(13,11,19,14) -60.9905 -DE/DX = 0.0 ! ! D42 D(4,14,19,11) 45.6432 -DE/DX = 0.0 ! ! D43 D(4,14,19,12) -67.8265 -DE/DX = 0.0 ! ! D44 D(15,14,19,11) -75.8271 -DE/DX = 0.0 ! ! D45 D(15,14,19,12) 170.7032 -DE/DX = 0.0 ! ! D46 D(16,14,19,11) 169.6781 -DE/DX = 0.0 ! ! 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2,-0.00002603,-0.00001513,-0.00000175,0.00000211,0.00002442,0.00000012 ,-0.00000401,0.00000340,0.00000024,0.00000440,0.00000161,0.00000187,0. 00000086,0.00000227,0.00000342,0.00000131,-0.00000506,0.00000161,0.000 00135,0.00000624,0.00000633,0.00000508,0.00000303,-0.00001580,-0.00000 527,-0.00000104,-0.00000701,-0.00001430,0.00006579,-0.00000296,0.00001 077,-0.00001761,-0.00000748,-0.00000095,-0.00001549,0.00000638,0.00000 158,-0.00000311,0.00000122,0.00000345,-0.00000233,0.00000755,0.0000099 5,-0.00000769,0.00001457|||@ CHARLIE BROWN -- WHICH DO YOU THINK LASTS LONGER IN LIFE, THE GOOD THINGS OR THE BAD THINGS? LINUS -- GOOD THINGS LAST EIGHT SECONDS .. BAD THINGS LAST THREE WEEKS CHARLIE BROWN -- WHAT ABOUT IN BETWEEN? SNOOPY -- IN BETWEEN YOU SHOULD TAKE A NAP ... Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 20:32:38 2017.