Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12980. 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 13-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\xylene-so2 opt p m6 product.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=f ull ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.99826 -1.0558 -0.16233 C 1.71019 -1.55628 0.03578 C 0.63461 -0.67665 0.2407 C 0.86578 0.7134 0.23135 C 2.16019 1.20735 0.02894 C 3.22584 0.32497 -0.16166 H -0.97285 -1.14786 1.57362 H 3.82909 -1.743 -0.31752 H 1.54193 -2.6315 0.03709 C -0.7312 -1.1974 0.48931 C -0.30514 1.64238 0.3842 H 2.33718 2.28227 0.01659 H 4.23193 0.71134 -0.31463 H -0.08041 2.68664 0.08716 S -2.01547 -0.27015 -0.45225 O -1.32448 1.25997 -0.54705 O -3.15637 -0.2418 0.46457 H -0.71776 1.64062 1.41116 H -0.83467 -2.26675 0.22841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.396 estimate D2E/DX2 ! ! R2 R(1,6) 1.3994 estimate D2E/DX2 ! ! R3 R(1,8) 1.0893 estimate D2E/DX2 ! ! R4 R(2,3) 1.4045 estimate D2E/DX2 ! ! R5 R(2,9) 1.0883 estimate D2E/DX2 ! ! R6 R(3,4) 1.4092 estimate D2E/DX2 ! ! R7 R(3,10) 1.4827 estimate D2E/DX2 ! ! R8 R(4,5) 1.4002 estimate D2E/DX2 ! ! R9 R(4,11) 1.5025 estimate D2E/DX2 ! ! R10 R(5,6) 1.3966 estimate D2E/DX2 ! ! R11 R(5,12) 1.0895 estimate D2E/DX2 ! ! R12 R(6,13) 1.0885 estimate D2E/DX2 ! ! R13 R(7,10) 1.112 estimate D2E/DX2 ! ! R14 R(10,15) 1.8427 estimate D2E/DX2 ! ! R15 R(10,19) 1.1056 estimate D2E/DX2 ! ! R16 R(11,14) 1.1087 estimate D2E/DX2 ! ! R17 R(11,16) 1.4327 estimate D2E/DX2 ! ! R18 R(11,18) 1.1068 estimate D2E/DX2 ! ! R19 R(15,16) 1.6816 estimate D2E/DX2 ! ! R20 R(15,17) 1.4639 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.246 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.8541 estimate D2E/DX2 ! ! A3 A(6,1,8) 119.8999 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.1839 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.8024 estimate D2E/DX2 ! ! A6 A(3,2,9) 120.0126 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.4193 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.6595 estimate D2E/DX2 ! ! A9 A(4,3,10) 119.9124 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0403 estimate D2E/DX2 ! ! A11 A(3,4,11) 118.7762 estimate D2E/DX2 ! ! A12 A(5,4,11) 121.1345 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.1481 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.9931 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.8584 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9579 estimate D2E/DX2 ! ! A17 A(1,6,13) 120.0305 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.0109 estimate D2E/DX2 ! ! A19 A(3,10,7) 110.3668 estimate D2E/DX2 ! ! A20 A(3,10,15) 112.3079 estimate D2E/DX2 ! ! A21 A(3,10,19) 112.7276 estimate D2E/DX2 ! ! A22 A(7,10,15) 108.927 estimate D2E/DX2 ! ! A23 A(7,10,19) 104.6468 estimate D2E/DX2 ! ! A24 A(15,10,19) 107.5117 estimate D2E/DX2 ! ! A25 A(4,11,14) 113.3998 estimate D2E/DX2 ! ! A26 A(4,11,16) 108.8648 estimate D2E/DX2 ! ! A27 A(4,11,18) 112.5795 estimate D2E/DX2 ! ! A28 A(14,11,16) 102.7953 estimate D2E/DX2 ! ! A29 A(14,11,18) 109.0061 estimate D2E/DX2 ! ! A30 A(16,11,18) 109.722 estimate D2E/DX2 ! ! A31 A(10,15,16) 101.554 estimate D2E/DX2 ! ! A32 A(10,15,17) 103.4679 estimate D2E/DX2 ! ! A33 A(16,15,17) 109.7505 estimate D2E/DX2 ! ! A34 A(11,16,15) 119.9075 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.1702 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.8023 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.8008 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.1687 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.4248 estimate D2E/DX2 ! ! D6 D(2,1,6,13) 179.8855 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.6042 estimate D2E/DX2 ! ! D8 D(8,1,6,13) -0.0855 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.6142 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -178.3058 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.7545 estimate D2E/DX2 ! ! D12 D(9,2,3,10) 1.3255 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.4689 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 177.0155 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 178.4593 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -4.0564 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 101.379 estimate D2E/DX2 ! ! D18 D(2,3,10,15) -136.8653 estimate D2E/DX2 ! ! D19 D(2,3,10,19) -15.2319 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -77.5357 estimate D2E/DX2 ! ! D21 D(4,3,10,15) 44.22 estimate D2E/DX2 ! ! D22 D(4,3,10,19) 165.8534 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.1211 estimate D2E/DX2 ! ! D24 D(3,4,5,12) 179.6755 estimate D2E/DX2 ! ! D25 D(11,4,5,6) -177.5451 estimate D2E/DX2 ! ! D26 D(11,4,5,12) 2.2516 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -163.9189 estimate D2E/DX2 ! ! D28 D(3,4,11,16) -50.1609 estimate D2E/DX2 ! ! D29 D(3,4,11,18) 71.7302 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 13.5369 estimate D2E/DX2 ! ! D31 D(5,4,11,16) 127.2949 estimate D2E/DX2 ! ! D32 D(5,4,11,18) -110.814 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.5694 estimate D2E/DX2 ! ! D34 D(4,5,6,13) -179.7408 estimate D2E/DX2 ! ! D35 D(12,5,6,1) -179.2275 estimate D2E/DX2 ! ! D36 D(12,5,6,13) 0.4623 estimate D2E/DX2 ! ! D37 D(3,10,15,16) -30.1762 estimate D2E/DX2 ! ! D38 D(3,10,15,17) -143.9813 estimate D2E/DX2 ! ! D39 D(7,10,15,16) 92.3969 estimate D2E/DX2 ! ! D40 D(7,10,15,17) -21.4082 estimate D2E/DX2 ! ! D41 D(19,10,15,16) -154.7422 estimate D2E/DX2 ! ! D42 D(19,10,15,17) 91.4527 estimate D2E/DX2 ! ! D43 D(4,11,16,15) 60.9855 estimate D2E/DX2 ! ! D44 D(14,11,16,15) -178.4853 estimate D2E/DX2 ! ! D45 D(18,11,16,15) -62.6244 estimate D2E/DX2 ! ! D46 D(10,15,16,11) -20.8677 estimate D2E/DX2 ! ! D47 D(17,15,16,11) 88.1571 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 2.998255 -1.055804 -0.162334 2 6 0 1.710189 -1.556275 0.035784 3 6 0 0.634607 -0.676648 0.240695 4 6 0 0.865778 0.713399 0.231353 5 6 0 2.160187 1.207350 0.028937 6 6 0 3.225837 0.324974 -0.161663 7 1 0 -0.972854 -1.147859 1.573624 8 1 0 3.829086 -1.743001 -0.317521 9 1 0 1.541933 -2.631500 0.037090 10 6 0 -0.731203 -1.197399 0.489312 11 6 0 -0.305135 1.642375 0.384200 12 1 0 2.337176 2.282265 0.016588 13 1 0 4.231928 0.711338 -0.314626 14 1 0 -0.080409 2.686637 0.087156 15 16 0 -2.015470 -0.270154 -0.452252 16 8 0 -1.324483 1.259973 -0.547046 17 8 0 -3.156374 -0.241796 0.464572 18 1 0 -0.717756 1.640617 1.411156 19 1 0 -0.834672 -2.266754 0.228412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396007 0.000000 3 C 2.427555 1.404496 0.000000 4 C 2.798665 2.429547 1.409169 0.000000 5 C 2.420911 2.800030 2.433451 1.400162 0.000000 6 C 1.399408 2.423896 2.807065 2.423884 1.396612 7 H 4.334943 3.119371 2.140717 2.940500 4.212958 8 H 1.089313 2.156250 3.413709 3.887976 3.407320 9 H 2.154869 1.088311 2.164750 3.418080 3.888325 10 C 3.788608 2.508959 1.482710 2.503605 3.788786 11 C 4.300146 3.796615 2.506307 1.502463 2.528492 12 H 3.407601 3.889456 3.421130 2.161591 1.089459 13 H 2.160540 3.409402 3.895588 3.410141 2.157817 14 H 4.852451 4.605560 3.441876 2.193110 2.685507 15 S 5.083182 3.971501 2.769173 3.120302 4.455409 16 O 4.919033 4.180930 2.865148 2.387863 3.532344 17 O 6.239798 5.059165 3.822402 4.140591 5.527714 18 H 4.853380 4.243428 2.927214 2.181570 3.221926 19 H 4.038615 2.649189 2.165033 3.431159 4.591119 6 7 8 9 10 6 C 0.000000 7 H 4.775925 0.000000 8 H 2.159797 5.195118 0.000000 9 H 3.408192 3.299436 2.479163 0.000000 10 C 4.289470 1.112017 4.663142 2.725490 0.000000 11 C 3.808054 3.105798 5.389338 4.668849 2.873482 12 H 2.156961 5.014620 4.305832 4.977742 4.663312 13 H 1.088528 5.840536 2.487181 4.305153 5.377942 14 H 4.070703 4.208254 5.921960 5.560313 3.958661 15 S 5.282984 2.441636 6.028786 4.297735 1.842734 16 O 4.661347 3.227776 5.969071 4.868379 2.732160 17 O 6.437858 2.611265 7.187624 5.288432 2.606769 18 H 4.444840 2.804830 5.925451 5.024464 2.984009 19 H 4.832902 1.755168 4.724722 2.412031 1.105574 11 12 13 14 15 11 C 0.000000 12 H 2.743429 0.000000 13 H 4.684029 2.483465 0.000000 14 H 1.108702 2.452186 4.760198 0.000000 15 S 2.698641 5.067562 6.325524 3.574638 0.000000 16 O 1.432662 3.843242 5.588267 1.996322 1.681588 17 O 3.418497 6.062233 7.490168 4.263769 1.463910 18 H 1.106751 3.418939 5.323651 1.803703 2.967726 19 H 3.947907 5.549690 5.902064 5.012479 2.417436 16 17 18 19 16 O 0.000000 17 O 2.575753 0.000000 18 H 2.085081 3.222787 0.000000 19 H 3.644044 3.089745 4.084128 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 2.980859 -0.948021 -0.189240 2 6 0 1.708884 -1.497510 -0.019004 3 6 0 0.603044 -0.661663 0.207018 4 6 0 0.787636 0.734787 0.247174 5 6 0 2.066198 1.278121 0.072472 6 6 0 3.162102 0.438705 -0.139424 7 1 0 -0.997179 -1.231665 1.509728 8 1 0 3.835299 -1.601499 -0.361000 9 1 0 1.576694 -2.577132 -0.055894 10 6 0 -0.746309 -1.235730 0.426386 11 6 0 -0.414761 1.618557 0.422067 12 1 0 2.207205 2.358105 0.098387 13 1 0 4.155764 0.863300 -0.270766 14 1 0 -0.222997 2.679327 0.162809 15 16 0 -2.054160 -0.319707 -0.493448 16 8 0 -1.414101 1.234873 -0.530102 17 8 0 -3.201859 -0.360874 0.414366 18 1 0 -0.834378 1.567686 1.444921 19 1 0 -0.812084 -2.298296 0.128187 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4186769 0.6905436 0.5684738 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.633006400675 -1.791500881030 -0.357611435583 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 3.229323418814 -2.829882988126 -0.035912169291 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 1.139588168614 -1.250361036114 0.391207259455 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 1.488416098814 1.388546179244 0.467090543716 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 3.904548557020 2.415299412650 0.136951385119 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 5.975507716322 0.829032817845 -0.263473624046 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -1.884396119355 -2.327508821338 2.852971842983 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 7.247665156241 -3.026393752435 -0.682191959062 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 2.979519939107 -4.870074414419 -0.105625173568 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -1.410319390830 -2.335190986877 0.805752627590 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -0.783784536066 3.058630362286 0.797590389503 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 4.171013216060 4.456173234564 0.185925185212 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 7.853255670041 1.631399774542 -0.511672993467 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -0.421402486263 5.063194013913 0.307663563404 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 -3.881800296961 -0.604158083299 -0.932481276637 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 -2.672264464935 2.333572239660 -1.001748096271 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -6.050636580123 -0.681953009466 0.783037501007 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.576745111317 2.962497549211 2.730505679332 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.534615752849 -4.343149372084 0.242239184695 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 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 341.0667872011 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) = -0.788716024388E-01 A.U. after 21 cycles NFock= 20 Conv=0.86D-08 -V/T= 0.9977 ********************************************************************** 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 -- -1.15976 -1.11229 -1.07154 -1.00408 -0.98266 Alpha occ. eigenvalues -- -0.91675 -0.87083 -0.80670 -0.78776 -0.71687 Alpha occ. eigenvalues -- -0.65353 -0.62149 -0.61065 -0.58661 -0.56317 Alpha occ. eigenvalues -- -0.54452 -0.53554 -0.52747 -0.51854 -0.49440 Alpha occ. eigenvalues -- -0.47643 -0.46801 -0.45627 -0.44899 -0.40694 Alpha occ. eigenvalues -- -0.39926 -0.36631 -0.35907 -0.32605 Alpha virt. eigenvalues -- -0.00519 -0.00221 0.01035 0.03073 0.04478 Alpha virt. eigenvalues -- 0.08333 0.11277 0.12338 0.13329 0.15699 Alpha virt. eigenvalues -- 0.16407 0.16872 0.17351 0.17571 0.18314 Alpha virt. eigenvalues -- 0.19026 0.19521 0.19905 0.20428 0.20776 Alpha virt. eigenvalues -- 0.20997 0.21368 0.21501 0.21779 0.22141 Alpha virt. eigenvalues -- 0.23000 0.23415 0.26620 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.15976 -1.11229 -1.07154 -1.00408 -0.98266 1 1 C 1S 0.03083 0.30218 -0.22921 -0.15383 0.35749 2 1PX -0.01766 -0.09683 0.04773 -0.06046 -0.04627 3 1PY 0.00772 0.06940 -0.04221 -0.11347 -0.02788 4 1PZ 0.00307 0.01923 -0.01023 0.00359 0.00554 5 2 C 1S 0.06073 0.31984 -0.18966 0.18542 0.29810 6 1PX -0.02554 0.00047 -0.04192 -0.16790 0.10227 7 1PY 0.02486 0.12437 -0.05125 -0.00263 0.00485 8 1PZ 0.00450 0.00712 0.00217 0.02796 -0.01730 9 3 C 1S 0.16180 0.36636 -0.05406 0.40521 -0.03684 10 1PX -0.04839 0.09411 -0.09509 -0.10377 0.07479 11 1PY 0.02251 0.06067 0.05189 -0.10688 -0.16874 12 1PZ 0.00185 -0.01199 0.01065 0.01591 -0.02847 13 4 C 1S 0.13836 0.38673 0.06259 -0.00691 -0.39686 14 1PX -0.04568 0.06101 -0.15191 -0.11128 0.00368 15 1PY -0.02792 -0.06367 0.06642 -0.16756 -0.10360 16 1PZ -0.00255 -0.01724 0.00570 0.01740 -0.01844 17 5 C 1S 0.04815 0.32924 -0.11853 -0.29847 -0.26225 18 1PX -0.02323 -0.03696 -0.06250 -0.06750 0.14750 19 1PY -0.01915 -0.11790 0.06661 0.03248 -0.03025 20 1PZ 0.00124 -0.00077 0.00871 0.01386 -0.02763 21 6 C 1S 0.02881 0.30163 -0.21275 -0.33313 0.10969 22 1PX -0.01752 -0.11330 0.04743 0.04895 0.05334 23 1PY -0.00498 -0.04305 0.04328 -0.01814 -0.15361 24 1PZ 0.00216 0.01492 -0.00568 -0.00780 -0.01728 25 7 H 1S 0.09896 0.02961 -0.00320 0.17470 -0.01940 26 8 H 1S 0.00656 0.08521 -0.07513 -0.05973 0.15281 27 9 H 1S 0.02073 0.09268 -0.06097 0.09866 0.12770 28 10 C 1S 0.23486 0.08871 -0.00198 0.43909 -0.02211 29 1PX -0.04807 0.10045 0.01276 0.11234 -0.00022 30 1PY 0.07128 0.02478 0.03133 0.01361 -0.02598 31 1PZ -0.03119 -0.00378 -0.00086 -0.01423 -0.01594 32 11 C 1S 0.15808 0.18675 0.35684 -0.09998 -0.26154 33 1PX -0.04324 0.04694 -0.10974 0.03401 -0.18840 34 1PY -0.07043 -0.05136 -0.06274 -0.03294 0.00347 35 1PZ -0.03865 -0.02782 -0.10839 0.04598 -0.06763 36 12 H 1S 0.01416 0.09823 -0.02469 -0.12508 -0.12707 37 13 H 1S 0.00589 0.08463 -0.06889 -0.13344 0.04511 38 14 H 1S 0.04244 0.07005 0.12982 -0.06350 -0.12511 39 15 S 1S 0.57436 -0.15512 -0.07984 0.02131 0.06550 40 1PX -0.07168 0.12563 0.19021 0.13913 0.07445 41 1PY 0.05975 0.00894 0.12899 -0.10041 0.12318 42 1PZ 0.23092 -0.07335 -0.07938 0.00420 -0.04560 43 1D 0 -0.01033 -0.00220 -0.01194 -0.00179 -0.01380 44 1D+1 -0.04493 0.02887 0.03580 0.02806 0.00938 45 1D-1 -0.00797 0.00336 0.00620 -0.00723 -0.00092 46 1D+2 0.02839 -0.01397 -0.02907 -0.00170 -0.02536 47 1D-2 0.00979 -0.00137 0.01288 -0.01702 0.01399 48 16 O 1S 0.31775 0.08617 0.59062 -0.22816 0.42037 49 1PX 0.00153 0.07641 0.13972 -0.01518 -0.07409 50 1PY -0.12364 0.02166 -0.01134 -0.02588 -0.08723 51 1PZ 0.08769 0.03632 0.14008 -0.03895 -0.01483 52 17 O 1S 0.47278 -0.25353 -0.32827 -0.18034 -0.13635 53 1PX 0.23052 -0.09113 -0.09273 -0.02289 -0.01860 54 1PY 0.01610 -0.00232 0.01628 -0.02173 0.02066 55 1PZ -0.14816 0.07375 0.08305 0.04212 0.01468 56 18 H 1S 0.06925 0.06543 0.13100 -0.02713 -0.11041 57 19 H 1S 0.08055 0.03124 -0.01729 0.19317 0.00580 6 7 8 9 10 O O O O O Eigenvalues -- -0.91675 -0.87083 -0.80670 -0.78776 -0.71687 1 1 C 1S 0.17381 0.28159 0.23897 -0.00888 -0.21957 2 1PX -0.10729 0.14774 0.04873 -0.15952 -0.08252 3 1PY -0.16598 0.07251 -0.05631 -0.24044 0.11953 4 1PZ 0.00813 -0.01865 -0.01235 0.01050 0.01784 5 2 C 1S 0.32158 -0.12991 -0.10620 0.29634 0.15558 6 1PX 0.07392 0.14234 0.21251 0.10414 -0.21885 7 1PY -0.00094 -0.05813 0.04912 -0.17986 0.00892 8 1PZ -0.01012 -0.02393 -0.03724 -0.02996 0.02801 9 3 C 1S 0.03629 -0.19469 -0.09652 -0.27786 0.12585 10 1PX 0.16233 -0.19861 -0.00244 0.06807 0.12729 11 1PY -0.00940 -0.07081 0.26417 -0.21018 -0.11526 12 1PZ -0.02005 0.03664 -0.00779 -0.03372 -0.05080 13 4 C 1S 0.06082 -0.17408 0.25675 -0.08906 -0.17725 14 1PX -0.13282 -0.18335 -0.07188 0.15284 -0.13969 15 1PY 0.02580 0.13280 -0.01074 0.31351 -0.07144 16 1PZ 0.02315 0.04217 0.02149 -0.00813 0.04295 17 5 C 1S -0.28279 -0.14750 -0.15911 0.29612 -0.08838 18 1PX -0.13762 0.12726 -0.20074 -0.07586 0.25644 19 1PY 0.02518 0.02430 -0.04842 0.17451 -0.01267 20 1PZ 0.02250 -0.01732 0.03224 0.02048 -0.03237 21 6 C 1S -0.28152 0.25237 -0.13757 -0.21486 0.20194 22 1PX 0.03518 0.12514 0.02711 -0.12415 0.07232 23 1PY -0.14749 -0.12664 -0.21032 0.13569 0.16088 24 1PZ -0.01316 -0.02607 -0.01487 0.02624 -0.00024 25 7 H 1S -0.11967 0.16412 -0.08370 0.03768 -0.18889 26 8 H 1S 0.08577 0.16988 0.14991 0.00681 -0.18706 27 9 H 1S 0.14054 -0.03236 -0.09214 0.23355 0.07975 28 10 C 1S -0.28640 0.31239 -0.14563 0.07590 -0.24472 29 1PX 0.05555 -0.08792 -0.14103 -0.16005 0.04928 30 1PY -0.01419 -0.04061 0.14325 -0.10426 0.12486 31 1PZ 0.02117 0.02605 -0.06542 -0.03027 -0.12446 32 11 C 1S 0.31614 0.32926 -0.01612 0.07256 0.21352 33 1PX 0.00070 -0.02272 0.18230 0.05140 -0.05789 34 1PY 0.03982 0.06796 -0.11717 0.11139 0.06487 35 1PZ 0.00538 0.05845 0.09854 0.03177 0.19053 36 12 H 1S -0.12243 -0.04089 -0.11561 0.23103 -0.02775 37 13 H 1S -0.13981 0.15257 -0.09412 -0.13354 0.17223 38 14 H 1S 0.15460 0.16839 -0.06451 0.10069 0.10416 39 15 S 1S -0.20815 0.00454 0.34668 0.20731 0.26398 40 1PX -0.19768 0.07303 0.12415 0.06901 0.00261 41 1PY -0.02247 -0.17527 0.07641 -0.03444 0.07858 42 1PZ 0.02463 0.07026 -0.03676 -0.00274 -0.03212 43 1D 0 0.01542 0.01134 -0.01279 -0.00285 -0.00539 44 1D+1 -0.03381 0.02109 0.01737 0.01344 -0.00242 45 1D-1 0.01241 -0.00376 -0.00401 -0.00722 0.01463 46 1D+2 0.02761 0.01450 -0.02148 -0.01442 -0.00335 47 1D-2 0.00175 -0.02551 0.01194 -0.00637 0.00880 48 16 O 1S -0.08373 -0.24309 -0.18645 -0.04579 -0.21342 49 1PX 0.12540 0.14193 -0.11613 -0.04448 -0.06446 50 1PY 0.17185 0.11876 -0.27789 -0.04800 -0.13051 51 1PZ 0.09448 0.11667 -0.06991 -0.01423 0.10097 52 17 O 1S 0.31525 -0.07375 -0.32436 -0.21794 -0.23228 53 1PX -0.00607 0.01694 0.07908 0.06250 0.10077 54 1PY 0.00098 -0.04314 0.02465 -0.01175 0.04706 55 1PZ -0.02634 0.02773 -0.04609 -0.02819 -0.09753 56 18 H 1S 0.13828 0.17869 0.00810 0.03657 0.21473 57 19 H 1S -0.12283 0.16057 -0.13167 0.10641 -0.16636 11 12 13 14 15 O O O O O Eigenvalues -- -0.65353 -0.62149 -0.61065 -0.58661 -0.56317 1 1 C 1S 0.04050 -0.03242 0.00470 0.16902 -0.07554 2 1PX 0.23238 0.07038 -0.19028 0.19243 0.17182 3 1PY -0.16725 -0.12530 -0.21914 -0.15780 -0.13102 4 1PZ -0.03850 -0.05536 0.03265 -0.04177 0.03287 5 2 C 1S 0.03356 0.06301 0.04000 -0.15562 0.03949 6 1PX -0.04289 -0.01425 0.28513 -0.01588 -0.05065 7 1PY -0.25687 -0.15135 -0.05911 0.20952 -0.18666 8 1PZ 0.00861 -0.07692 -0.01941 0.01007 0.10816 9 3 C 1S 0.06682 0.02994 -0.05289 0.24022 -0.00070 10 1PX -0.20284 -0.05700 -0.09554 -0.11239 0.14558 11 1PY -0.07409 0.08353 0.21909 -0.03943 0.14483 12 1PZ 0.06864 -0.14519 0.09192 0.00676 0.18160 13 4 C 1S 0.06810 0.06449 -0.06236 -0.17870 0.13574 14 1PX -0.18135 -0.15381 -0.10698 0.11732 0.11781 15 1PY 0.12232 -0.03146 -0.21152 -0.14942 -0.12629 16 1PZ 0.08366 -0.16315 0.06381 -0.02186 0.10426 17 5 C 1S 0.03858 -0.00531 0.09331 0.15712 -0.03796 18 1PX 0.02195 0.05178 0.26973 0.03156 -0.09108 19 1PY 0.25995 0.11299 0.00570 0.28853 -0.05115 20 1PZ 0.02918 -0.08366 -0.01463 0.00833 0.08679 21 6 C 1S 0.03843 0.03727 -0.04112 -0.18074 0.02875 22 1PX 0.26517 0.15829 -0.17708 -0.04853 0.25157 23 1PY 0.10418 0.14070 0.23737 -0.03070 0.11476 24 1PZ -0.02721 -0.05745 0.05484 0.00389 0.02312 25 7 H 1S -0.01739 -0.19334 0.12524 -0.09556 0.23459 26 8 H 1S 0.20695 0.07682 -0.01290 0.26179 0.10782 27 9 H 1S 0.18175 0.13188 0.03158 -0.22679 0.15308 28 10 C 1S -0.01644 -0.08220 0.01190 -0.02109 -0.03933 29 1PX 0.26022 -0.05460 -0.08199 0.21043 -0.10965 30 1PY 0.06260 0.11502 0.21988 0.20523 -0.03517 31 1PZ 0.04476 -0.25844 0.16706 -0.08416 0.36924 32 11 C 1S -0.00199 -0.08252 -0.03513 -0.02653 -0.05990 33 1PX 0.21510 0.04222 -0.22894 -0.20735 -0.08361 34 1PY -0.12625 -0.14230 -0.26930 0.23073 0.03089 35 1PZ 0.12698 -0.41095 0.11755 0.02112 0.00697 36 12 H 1S 0.18614 0.07278 0.06733 0.28575 -0.06267 37 13 H 1S 0.20295 0.15524 -0.07099 -0.13241 0.20676 38 14 H 1S -0.06494 -0.06310 -0.23328 0.11957 -0.02288 39 15 S 1S -0.12124 0.11027 -0.11820 0.06880 0.00580 40 1PX -0.00268 0.05912 0.10617 -0.07576 -0.25216 41 1PY 0.25135 -0.26500 0.01290 -0.02644 -0.04554 42 1PZ -0.08080 0.02000 0.15001 0.01185 0.07942 43 1D 0 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0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.76050 42 1PZ 0.00000 1.06313 43 1D 0 0.00000 0.00000 0.08268 44 1D+1 0.00000 0.00000 0.00000 0.06927 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.02897 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.06667 47 1D-2 0.00000 0.10860 48 16 O 1S 0.00000 0.00000 1.86895 49 1PX 0.00000 0.00000 0.00000 1.59222 50 1PY 0.00000 0.00000 0.00000 0.00000 1.50320 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.59779 52 17 O 1S 0.00000 1.88471 53 1PX 0.00000 0.00000 1.46036 54 1PY 0.00000 0.00000 0.00000 1.69505 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.65950 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.86360 57 19 H 1S 0.00000 0.81069 Gross orbital populations: 1 1 1 C 1S 1.10538 2 1PX 1.02330 3 1PY 1.00375 4 1PZ 0.97841 5 2 C 1S 1.10869 6 1PX 0.98508 7 1PY 1.07188 8 1PZ 1.04103 9 3 C 1S 1.08015 10 1PX 0.91934 11 1PY 0.94678 12 1PZ 0.96074 13 4 C 1S 1.10299 14 1PX 0.97856 15 1PY 0.98152 16 1PZ 1.03927 17 5 C 1S 1.10614 18 1PX 0.97010 19 1PY 1.06331 20 1PZ 0.98388 21 6 C 1S 1.10544 22 1PX 1.05209 23 1PY 0.99097 24 1PZ 1.01858 25 7 H 1S 0.79209 26 8 H 1S 0.85399 27 9 H 1S 0.84607 28 10 C 1S 1.13508 29 1PX 1.09464 30 1PY 1.17680 31 1PZ 1.20488 32 11 C 1S 1.09755 33 1PX 0.88349 34 1PY 1.05143 35 1PZ 0.98555 36 12 H 1S 0.85088 37 13 H 1S 0.84898 38 14 H 1S 0.84572 39 15 S 1S 1.84000 40 1PX 0.75959 41 1PY 0.76050 42 1PZ 1.06313 43 1D 0 0.08268 44 1D+1 0.06927 45 1D-1 0.02897 46 1D+2 0.06667 47 1D-2 0.10860 48 16 O 1S 1.86895 49 1PX 1.59222 50 1PY 1.50320 51 1PZ 1.59779 52 17 O 1S 1.88471 53 1PX 1.46036 54 1PY 1.69505 55 1PZ 1.65950 56 18 H 1S 0.86360 57 19 H 1S 0.81069 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.110840 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.206678 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.907012 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.102342 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.123438 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167082 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.792090 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853986 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846068 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611402 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.018030 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850885 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.848979 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.845718 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.779399 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.562143 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.699620 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863599 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.810690 Mulliken charges: 1 1 C -0.110840 2 C -0.206678 3 C 0.092988 4 C -0.102342 5 C -0.123438 6 C -0.167082 7 H 0.207910 8 H 0.146014 9 H 0.153932 10 C -0.611402 11 C -0.018030 12 H 0.149115 13 H 0.151021 14 H 0.154282 15 S 1.220601 16 O -0.562143 17 O -0.699620 18 H 0.136401 19 H 0.189310 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035174 2 C -0.052746 3 C 0.092988 4 C -0.102342 5 C 0.025677 6 C -0.016060 10 C -0.214182 11 C 0.272653 15 S 1.220601 16 O -0.562143 17 O -0.699620 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.0869 Y= -0.8266 Z= -0.6330 Tot= 4.2174 N-N= 3.410667872011D+02 E-N=-6.103378185554D+02 KE=-3.436847803878D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.159762 -0.937889 2 O -1.112291 -1.079598 3 O -1.071540 -0.938540 4 O -1.004083 -0.990073 5 O -0.982658 -0.936466 6 O -0.916753 -0.876759 7 O -0.870833 -0.846038 8 O -0.806704 -0.727207 9 O -0.787762 -0.760768 10 O -0.716875 -0.689343 11 O -0.653528 -0.585867 12 O -0.621492 -0.559810 13 O -0.610646 -0.550949 14 O -0.586607 -0.584593 15 O -0.563173 -0.500552 16 O -0.544524 -0.497312 17 O -0.535538 -0.492248 18 O -0.527467 -0.491697 19 O -0.518536 -0.446854 20 O -0.494398 -0.437371 21 O -0.476434 -0.434498 22 O -0.468014 -0.421076 23 O -0.456269 -0.360005 24 O -0.448990 -0.416120 25 O -0.406938 -0.292096 26 O -0.399257 -0.282681 27 O -0.366314 -0.388643 28 O -0.359072 -0.383915 29 O -0.326053 -0.275274 30 V -0.005192 -0.252433 31 V -0.002214 -0.275476 32 V 0.010354 -0.147055 33 V 0.030732 -0.158002 34 V 0.044784 -0.116273 35 V 0.083327 -0.234826 36 V 0.112774 -0.148425 37 V 0.123379 -0.197967 38 V 0.133294 -0.196823 39 V 0.156986 -0.230158 40 V 0.164074 -0.217075 41 V 0.168723 -0.170914 42 V 0.173511 -0.205782 43 V 0.175711 -0.223078 44 V 0.183136 -0.228180 45 V 0.190264 -0.240748 46 V 0.195214 -0.245289 47 V 0.199051 -0.258034 48 V 0.204285 -0.250296 49 V 0.207757 -0.123942 50 V 0.209970 -0.213507 51 V 0.213682 -0.148755 52 V 0.215013 -0.226652 53 V 0.217786 -0.228647 54 V 0.221411 -0.192292 55 V 0.230004 -0.123154 56 V 0.234149 -0.106424 57 V 0.266203 -0.030337 Total kinetic energy from orbitals=-3.436847803878D+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 0.000012486 0.000021533 0.000066596 2 6 0.000050403 0.000018647 -0.000052210 3 6 0.000000237 -0.000016078 -0.000086630 4 6 0.000012601 -0.000008974 -0.000041784 5 6 -0.000019160 -0.000011711 0.000078254 6 6 0.000015117 0.000017959 0.000131452 7 1 0.000011018 -0.000020184 -0.000057244 8 1 -0.000001581 0.000004226 0.000009343 9 1 0.000007260 0.000006088 -0.000009010 10 6 -0.000020889 -0.000080871 -0.000142379 11 6 -0.000014961 -0.000021307 -0.000098301 12 1 -0.000005263 -0.000004894 0.000010903 13 1 -0.000014724 -0.000003722 0.000021574 14 1 -0.000001496 -0.000003700 -0.000010300 15 16 -0.000260419 0.000007389 0.000171196 16 8 -0.000003746 -0.000076156 -0.000146785 17 8 0.000231841 0.000128538 0.000184880 18 1 -0.000002868 0.000001262 -0.000011584 19 1 0.000004145 0.000041956 -0.000017970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260419 RMS 0.000074783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000319987 RMS 0.000098970 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00799 0.01292 0.01454 0.01661 0.02074 Eigenvalues --- 0.02090 0.02100 0.02105 0.02115 0.02117 Eigenvalues --- 0.02126 0.04306 0.06437 0.06663 0.06840 Eigenvalues --- 0.07360 0.10012 0.11109 0.11498 0.11780 Eigenvalues --- 0.14865 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19113 0.22000 0.22278 0.22784 0.23267 Eigenvalues --- 0.23754 0.24631 0.31243 0.32387 0.32738 Eigenvalues --- 0.32946 0.33006 0.33073 0.34875 0.34892 Eigenvalues --- 0.34983 0.35009 0.36473 0.39020 0.40295 Eigenvalues --- 0.41554 0.44307 0.45352 0.45854 0.46128 Eigenvalues --- 0.89987 RFO step: Lambda=-4.11919197D-05 EMin= 7.99312259D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01063059 RMS(Int)= 0.00007013 Iteration 2 RMS(Cart)= 0.00008552 RMS(Int)= 0.00001064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63807 0.00001 0.00000 -0.00002 -0.00002 2.63805 R2 2.64450 -0.00001 0.00000 -0.00017 -0.00016 2.64433 R3 2.05850 -0.00001 0.00000 -0.00001 -0.00001 2.05849 R4 2.65411 0.00003 0.00000 0.00017 0.00017 2.65428 R5 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R6 2.66294 -0.00002 0.00000 0.00029 0.00029 2.66323 R7 2.80192 0.00003 0.00000 0.00050 0.00050 2.80241 R8 2.64592 -0.00006 0.00000 -0.00009 -0.00009 2.64583 R9 2.83924 0.00001 0.00000 -0.00019 -0.00019 2.83906 R10 2.63921 -0.00004 0.00000 -0.00019 -0.00019 2.63903 R11 2.05878 -0.00001 0.00000 -0.00002 -0.00002 2.05876 R12 2.05702 -0.00002 0.00000 -0.00005 -0.00005 2.05697 R13 2.10141 -0.00006 0.00000 -0.00018 -0.00018 2.10123 R14 3.48226 -0.00007 0.00000 -0.00008 -0.00009 3.48217 R15 2.08923 -0.00004 0.00000 -0.00011 -0.00011 2.08912 R16 2.09514 0.00000 0.00000 0.00000 0.00000 2.09514 R17 2.70734 0.00000 0.00000 -0.00022 -0.00022 2.70712 R18 2.09146 -0.00001 0.00000 -0.00003 -0.00003 2.09143 R19 3.17774 -0.00007 0.00000 -0.00047 -0.00047 3.17727 R20 2.76639 -0.00006 0.00000 -0.00007 -0.00007 2.76632 A1 2.09869 0.00001 0.00000 -0.00001 -0.00001 2.09868 A2 2.09185 0.00000 0.00000 0.00002 0.00002 2.09186 A3 2.09265 -0.00001 0.00000 0.00000 0.00000 2.09264 A4 2.09761 -0.00002 0.00000 0.00035 0.00035 2.09795 A5 2.09095 0.00000 0.00000 -0.00024 -0.00024 2.09070 A6 2.09462 0.00002 0.00000 -0.00014 -0.00014 2.09448 A7 2.08426 -0.00003 0.00000 -0.00055 -0.00055 2.08371 A8 2.10591 0.00020 0.00000 -0.00078 -0.00077 2.10514 A9 2.09287 -0.00018 0.00000 0.00122 0.00119 2.09406 A10 2.09510 0.00003 0.00000 0.00008 0.00009 2.09519 A11 2.07304 0.00003 0.00000 0.00132 0.00129 2.07433 A12 2.11420 -0.00007 0.00000 -0.00132 -0.00130 2.11289 A13 2.09698 0.00001 0.00000 0.00027 0.00026 2.09724 A14 2.09428 -0.00001 0.00000 -0.00017 -0.00017 2.09411 A15 2.09192 0.00000 0.00000 -0.00009 -0.00009 2.09184 A16 2.09366 0.00000 0.00000 -0.00019 -0.00019 2.09347 A17 2.09493 0.00001 0.00000 0.00011 0.00011 2.09504 A18 2.09459 0.00000 0.00000 0.00007 0.00007 2.09466 A19 1.92626 -0.00018 0.00000 -0.00175 -0.00174 1.92452 A20 1.96014 0.00022 0.00000 0.00345 0.00341 1.96356 A21 1.96747 0.00006 0.00000 0.00021 0.00021 1.96768 A22 1.90113 -0.00014 0.00000 -0.00203 -0.00202 1.89911 A23 1.82643 0.00003 0.00000 -0.00058 -0.00058 1.82585 A24 1.87643 -0.00001 0.00000 0.00037 0.00039 1.87682 A25 1.97920 -0.00004 0.00000 -0.00041 -0.00040 1.97880 A26 1.90005 0.00028 0.00000 0.00156 0.00154 1.90159 A27 1.96488 -0.00007 0.00000 -0.00022 -0.00022 1.96467 A28 1.79412 -0.00001 0.00000 0.00042 0.00043 1.79455 A29 1.90251 0.00002 0.00000 -0.00021 -0.00021 1.90230 A30 1.91501 -0.00017 0.00000 -0.00112 -0.00112 1.91389 A31 1.77245 0.00009 0.00000 0.00074 0.00068 1.77313 A32 1.80586 -0.00020 0.00000 -0.00148 -0.00147 1.80439 A33 1.91551 -0.00007 0.00000 -0.00208 -0.00207 1.91344 A34 2.09278 -0.00024 0.00000 -0.00130 -0.00134 2.09144 D1 -0.00297 -0.00004 0.00000 -0.00174 -0.00174 -0.00471 D2 -3.13814 0.00005 0.00000 0.00293 0.00293 -3.13521 D3 3.13812 -0.00006 0.00000 -0.00286 -0.00286 3.13526 D4 0.00294 0.00003 0.00000 0.00182 0.00182 0.00476 D5 -0.00741 -0.00004 0.00000 -0.00188 -0.00188 -0.00929 D6 3.13959 -0.00001 0.00000 -0.00067 -0.00067 3.13893 D7 3.13468 -0.00002 0.00000 -0.00076 -0.00076 3.13392 D8 -0.00149 0.00001 0.00000 0.00045 0.00045 -0.00104 D9 0.01072 0.00009 0.00000 0.00422 0.00423 0.01494 D10 -3.11202 0.00019 0.00000 0.01084 0.01084 -3.10118 D11 -3.13731 0.00000 0.00000 -0.00046 -0.00046 -3.13777 D12 0.02313 0.00010 0.00000 0.00616 0.00615 0.02929 D13 -0.00818 -0.00006 0.00000 -0.00313 -0.00313 -0.01132 D14 3.08950 -0.00002 0.00000 -0.00114 -0.00115 3.08836 D15 3.11470 -0.00016 0.00000 -0.00972 -0.00973 3.10497 D16 -0.07080 -0.00012 0.00000 -0.00774 -0.00774 -0.07854 D17 1.76940 -0.00009 0.00000 -0.01164 -0.01164 1.75776 D18 -2.38875 -0.00024 0.00000 -0.01311 -0.01312 -2.40187 D19 -0.26585 -0.00004 0.00000 -0.00989 -0.00990 -0.27574 D20 -1.35325 0.00001 0.00000 -0.00496 -0.00496 -1.35822 D21 0.77178 -0.00014 0.00000 -0.00643 -0.00645 0.76534 D22 2.89469 0.00006 0.00000 -0.00322 -0.00323 2.89146 D23 -0.00211 -0.00002 0.00000 -0.00045 -0.00045 -0.00256 D24 3.13593 0.00003 0.00000 0.00170 0.00170 3.13763 D25 -3.09875 -0.00006 0.00000 -0.00255 -0.00255 -3.10129 D26 0.03930 -0.00001 0.00000 -0.00040 -0.00040 0.03890 D27 -2.86093 -0.00001 0.00000 0.00816 0.00816 -2.85277 D28 -0.87547 0.00012 0.00000 0.00941 0.00942 -0.86605 D29 1.25193 0.00005 0.00000 0.00894 0.00894 1.26087 D30 0.23626 0.00003 0.00000 0.01021 0.01021 0.24647 D31 2.22172 0.00016 0.00000 0.01146 0.01147 2.23318 D32 -1.93407 0.00009 0.00000 0.01099 0.01099 -1.92308 D33 0.00994 0.00007 0.00000 0.00296 0.00297 0.01291 D34 -3.13707 0.00004 0.00000 0.00176 0.00176 -3.13531 D35 -3.12811 0.00002 0.00000 0.00082 0.00082 -3.12729 D36 0.00807 -0.00001 0.00000 -0.00039 -0.00039 0.00768 D37 -0.52667 0.00021 0.00000 0.01703 0.01703 -0.50965 D38 -2.51295 0.00031 0.00000 0.01949 0.01950 -2.49344 D39 1.61263 0.00003 0.00000 0.01567 0.01566 1.62829 D40 -0.37364 0.00013 0.00000 0.01814 0.01814 -0.35551 D41 -2.70076 -0.00001 0.00000 0.01420 0.01420 -2.68657 D42 1.59615 0.00009 0.00000 0.01667 0.01667 1.61282 D43 1.06440 -0.00002 0.00000 0.00586 0.00584 1.07024 D44 -3.11516 0.00005 0.00000 0.00633 0.00632 -3.10883 D45 -1.09300 0.00000 0.00000 0.00583 0.00582 -1.08718 D46 -0.36421 -0.00011 0.00000 -0.01661 -0.01661 -0.38082 D47 1.53863 -0.00032 0.00000 -0.01864 -0.01864 1.51999 Item Value Threshold Converged? Maximum Force 0.000320 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.063888 0.001800 NO RMS Displacement 0.010627 0.001200 NO Predicted change in Energy=-2.075247D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.999223 -1.055239 -0.159531 2 6 0 1.709921 -1.556236 0.028912 3 6 0 0.633077 -0.677575 0.231943 4 6 0 0.864140 0.712659 0.225333 5 6 0 2.159610 1.207063 0.031316 6 6 0 3.226832 0.325432 -0.153101 7 1 0 -0.965719 -1.158579 1.570015 8 1 0 3.831149 -1.742017 -0.310600 9 1 0 1.542293 -2.631548 0.028487 10 6 0 -0.731463 -1.200809 0.483871 11 6 0 -0.306237 1.642768 0.374377 12 1 0 2.336506 2.282021 0.022697 13 1 0 4.233908 0.712304 -0.297886 14 1 0 -0.081010 2.685263 0.071567 15 16 0 -2.025627 -0.269370 -0.439738 16 8 0 -1.328440 1.256489 -0.551951 17 8 0 -3.148678 -0.229189 0.498380 18 1 0 -0.717249 1.646961 1.401955 19 1 0 -0.835616 -2.268660 0.217392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395997 0.000000 3 C 2.427865 1.404585 0.000000 4 C 2.798600 2.429364 1.409321 0.000000 5 C 2.420617 2.799651 2.433601 1.400115 0.000000 6 C 1.399321 2.423803 2.807463 2.423937 1.396512 7 H 4.326982 3.113226 2.139614 2.942463 4.210884 8 H 1.089305 2.156245 3.413950 3.887904 3.407054 9 H 2.154703 1.088300 2.164736 3.417948 3.887934 10 C 3.788558 2.508719 1.482973 2.504825 3.789585 11 C 4.300042 3.797086 2.507307 1.502364 2.527436 12 H 3.407302 3.889069 3.421208 2.161439 1.089450 13 H 2.160509 3.409337 3.895955 3.410146 2.157747 14 H 4.851041 4.604298 3.441557 2.192742 2.684599 15 S 5.093645 3.978690 2.772452 3.123692 4.462953 16 O 4.922067 4.180964 2.864025 2.389001 3.536825 17 O 6.237939 5.058402 3.817552 4.130901 5.518958 18 H 4.853070 4.246983 2.931855 2.181318 3.216905 19 H 4.039858 2.650063 2.165369 3.431836 4.592021 6 7 8 9 10 6 C 0.000000 7 H 4.769581 0.000000 8 H 2.159710 5.185273 0.000000 9 H 3.407988 3.291819 2.478932 0.000000 10 C 4.289900 1.111920 4.662780 2.724767 0.000000 11 C 3.807385 3.116410 5.389241 4.669741 2.877279 12 H 2.156809 5.013643 4.305569 4.977346 4.664249 13 H 1.088501 5.833128 2.487180 4.304957 5.378295 14 H 4.069533 4.219381 5.920460 5.559267 3.961645 15 S 5.293796 2.439919 6.040462 4.304553 1.842687 16 O 4.666524 3.235253 5.972490 4.867736 2.732695 17 O 6.432663 2.603359 7.187564 5.291251 2.605222 18 H 4.440767 2.821531 5.925026 5.029671 2.992135 19 H 4.834260 1.754649 4.725974 2.412846 1.105516 11 12 13 14 15 11 C 0.000000 12 H 2.741608 0.000000 13 H 4.683014 2.483329 0.000000 14 H 1.108700 2.451403 4.758948 0.000000 15 S 2.697287 5.074608 6.337632 3.573908 0.000000 16 O 1.432548 3.848865 5.594676 1.996559 1.681341 17 O 3.405741 6.051421 7.484853 4.252856 1.463873 18 H 1.106735 3.410436 5.317612 1.803553 2.962433 19 H 3.950209 5.550582 5.903536 5.013187 2.417665 16 17 18 19 16 O 0.000000 17 O 2.573655 0.000000 18 H 2.084171 3.201286 0.000000 19 H 3.641626 3.096554 4.092589 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 2.984823 -0.944805 -0.183882 2 6 0 1.711880 -1.495988 -0.026976 3 6 0 0.603484 -0.662465 0.195643 4 6 0 0.786460 0.734199 0.240746 5 6 0 2.065847 1.279208 0.078102 6 6 0 3.164555 0.441724 -0.126123 7 1 0 -0.990215 -1.245388 1.498822 8 1 0 3.841345 -1.596907 -0.350371 9 1 0 1.581492 -2.575697 -0.067279 10 6 0 -0.744475 -1.240702 0.414406 11 6 0 -0.416679 1.617841 0.410249 12 1 0 2.205594 2.359203 0.109452 13 1 0 4.158984 0.867716 -0.246434 14 1 0 -0.224755 2.677589 0.146971 15 16 0 -2.061319 -0.321585 -0.489275 16 8 0 -1.416212 1.230245 -0.539959 17 8 0 -3.193827 -0.353394 0.437730 18 1 0 -0.837200 1.571221 1.432919 19 1 0 -0.809195 -2.301270 0.109169 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4215372 0.6898764 0.5680281 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 341.0683400327 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\ksg115\Desktop\Y3 Comp Lab\Exercise 3\xylene-so2 opt pm6 product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000157 -0.000224 -0.000289 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789050562239E-01 A.U. after 14 cycles NFock= 13 Conv=0.87D-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 0.000009310 -0.000026201 0.000019050 2 6 0.000007322 0.000000150 0.000252437 3 6 -0.000008585 0.000091358 0.000120044 4 6 -0.000136813 -0.000201490 -0.000143936 5 6 0.000005597 0.000054606 0.000168287 6 6 0.000042613 0.000008273 -0.000076457 7 1 0.000014090 -0.000016137 0.000129295 8 1 -0.000008272 -0.000003559 -0.000023860 9 1 -0.000017848 -0.000002248 -0.000119490 10 6 0.000050432 0.000024380 -0.000377694 11 6 -0.000081891 0.000020295 0.000043954 12 1 -0.000000349 0.000011876 -0.000030037 13 1 0.000002700 -0.000001406 0.000040704 14 1 -0.000016890 -0.000000204 -0.000047955 15 16 0.000026155 0.000045712 0.000128016 16 8 0.000102016 -0.000148878 -0.000302791 17 8 -0.000063424 0.000056773 0.000245087 18 1 0.000031082 0.000026089 0.000098702 19 1 0.000042754 0.000060609 -0.000123355 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377694 RMS 0.000106148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000207279 RMS 0.000068672 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.35D-05 DEPred=-2.08D-05 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 6.29D-02 DXNew= 5.0454D-01 1.8872D-01 Trust test= 1.61D+00 RLast= 6.29D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00237 0.01325 0.01462 0.01663 0.02037 Eigenvalues --- 0.02098 0.02103 0.02113 0.02115 0.02125 Eigenvalues --- 0.02461 0.04182 0.06437 0.06723 0.07011 Eigenvalues --- 0.07517 0.10065 0.11100 0.11508 0.11828 Eigenvalues --- 0.14871 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.19204 0.22000 0.22203 0.22792 0.23174 Eigenvalues --- 0.23670 0.24661 0.31269 0.32505 0.32738 Eigenvalues --- 0.32954 0.33070 0.33512 0.34878 0.34892 Eigenvalues --- 0.34984 0.35010 0.36488 0.39017 0.40416 Eigenvalues --- 0.41667 0.44338 0.45370 0.45859 0.46142 Eigenvalues --- 0.90469 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-4.34446156D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.67072 -1.67072 Iteration 1 RMS(Cart)= 0.02668103 RMS(Int)= 0.00045985 Iteration 2 RMS(Cart)= 0.00054217 RMS(Int)= 0.00010956 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00010956 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63805 0.00001 -0.00003 -0.00004 -0.00005 2.63800 R2 2.64433 0.00003 -0.00027 0.00006 -0.00017 2.64416 R3 2.05849 0.00000 -0.00002 0.00001 -0.00002 2.05847 R4 2.65428 -0.00002 0.00028 -0.00010 0.00017 2.65445 R5 2.05659 0.00001 -0.00003 0.00006 0.00002 2.05661 R6 2.66323 -0.00015 0.00048 -0.00042 0.00004 2.66327 R7 2.80241 -0.00016 0.00083 -0.00060 0.00023 2.80264 R8 2.64583 0.00004 -0.00015 0.00042 0.00025 2.64608 R9 2.83906 0.00003 -0.00031 -0.00014 -0.00042 2.83864 R10 2.63903 0.00005 -0.00032 0.00028 -0.00001 2.63901 R11 2.05876 0.00001 -0.00003 0.00011 0.00008 2.05884 R12 2.05697 0.00000 -0.00009 0.00002 -0.00007 2.05690 R13 2.10123 0.00012 -0.00030 0.00117 0.00086 2.10209 R14 3.48217 -0.00013 -0.00015 -0.00083 -0.00105 3.48113 R15 2.08912 -0.00003 -0.00019 -0.00017 -0.00036 2.08877 R16 2.09514 0.00001 -0.00001 0.00008 0.00007 2.09521 R17 2.70712 0.00006 -0.00036 -0.00003 -0.00033 2.70679 R18 2.09143 0.00008 -0.00005 0.00068 0.00063 2.09205 R19 3.17727 -0.00008 -0.00078 -0.00090 -0.00169 3.17558 R20 2.76632 0.00021 -0.00012 0.00067 0.00056 2.76688 A1 2.09868 -0.00001 -0.00002 -0.00021 -0.00022 2.09846 A2 2.09186 0.00000 0.00003 -0.00001 0.00001 2.09188 A3 2.09264 0.00001 -0.00001 0.00022 0.00021 2.09285 A4 2.09795 -0.00001 0.00058 0.00049 0.00101 2.09896 A5 2.09070 0.00000 -0.00040 -0.00019 -0.00058 2.09012 A6 2.09448 0.00001 -0.00023 -0.00020 -0.00041 2.09406 A7 2.08371 0.00005 -0.00092 -0.00010 -0.00099 2.08272 A8 2.10514 0.00003 -0.00128 -0.00242 -0.00352 2.10162 A9 2.09406 -0.00009 0.00199 0.00258 0.00430 2.09836 A10 2.09519 0.00000 0.00014 -0.00019 -0.00002 2.09516 A11 2.07433 0.00005 0.00216 0.00187 0.00381 2.07814 A12 2.11289 -0.00005 -0.00218 -0.00173 -0.00372 2.10917 A13 2.09724 -0.00001 0.00043 0.00030 0.00068 2.09792 A14 2.09411 0.00001 -0.00028 -0.00008 -0.00033 2.09378 A15 2.09184 0.00000 -0.00015 -0.00023 -0.00035 2.09148 A16 2.09347 -0.00002 -0.00032 -0.00027 -0.00058 2.09289 A17 2.09504 0.00001 0.00019 0.00014 0.00032 2.09536 A18 2.09466 0.00001 0.00012 0.00014 0.00025 2.09491 A19 1.92452 -0.00015 -0.00291 -0.00169 -0.00449 1.92003 A20 1.96356 0.00017 0.00570 0.00480 0.01011 1.97366 A21 1.96768 -0.00001 0.00036 -0.00225 -0.00180 1.96588 A22 1.89911 -0.00006 -0.00338 -0.00066 -0.00397 1.89514 A23 1.82585 0.00006 -0.00098 0.00078 -0.00025 1.82560 A24 1.87682 -0.00004 0.00065 -0.00126 -0.00044 1.87638 A25 1.97880 -0.00001 -0.00067 -0.00084 -0.00140 1.97740 A26 1.90159 0.00008 0.00257 -0.00050 0.00186 1.90345 A27 1.96467 -0.00004 -0.00036 0.00043 0.00005 1.96472 A28 1.79455 -0.00002 0.00072 -0.00121 -0.00041 1.79413 A29 1.90230 0.00001 -0.00035 0.00002 -0.00035 1.90195 A30 1.91389 0.00000 -0.00187 0.00208 0.00026 1.91416 A31 1.77313 0.00003 0.00114 0.00114 0.00164 1.77478 A32 1.80439 -0.00007 -0.00246 0.00008 -0.00227 1.80211 A33 1.91344 0.00002 -0.00345 0.00002 -0.00331 1.91013 A34 2.09144 -0.00015 -0.00224 -0.00160 -0.00425 2.08719 D1 -0.00471 0.00001 -0.00291 0.00289 -0.00003 -0.00475 D2 -3.13521 -0.00005 0.00490 -0.00716 -0.00226 -3.13747 D3 3.13526 0.00002 -0.00477 0.00488 0.00009 3.13535 D4 0.00476 -0.00003 0.00303 -0.00517 -0.00214 0.00262 D5 -0.00929 -0.00001 -0.00314 -0.00070 -0.00384 -0.01314 D6 3.13893 -0.00002 -0.00112 -0.00189 -0.00300 3.13593 D7 3.13392 -0.00002 -0.00127 -0.00268 -0.00397 3.12995 D8 -0.00104 -0.00003 0.00075 -0.00388 -0.00313 -0.00417 D9 0.01494 0.00001 0.00706 -0.00130 0.00579 0.02074 D10 -3.10118 0.00002 0.01811 -0.00410 0.01398 -3.08721 D11 -3.13777 0.00007 -0.00077 0.00877 0.00802 -3.12974 D12 0.02929 0.00007 0.01028 0.00596 0.01621 0.04550 D13 -0.01132 -0.00003 -0.00524 -0.00246 -0.00772 -0.01904 D14 3.08836 -0.00002 -0.00192 -0.00404 -0.00599 3.08236 D15 3.10497 -0.00003 -0.01625 0.00025 -0.01601 3.08897 D16 -0.07854 -0.00002 -0.01293 -0.00133 -0.01428 -0.09282 D17 1.75776 -0.00005 -0.01944 -0.01272 -0.03214 1.72563 D18 -2.40187 -0.00011 -0.02192 -0.01146 -0.03350 -2.43536 D19 -0.27574 -0.00003 -0.01654 -0.01120 -0.02781 -0.30355 D20 -1.35822 -0.00005 -0.00829 -0.01551 -0.02380 -1.38201 D21 0.76534 -0.00011 -0.01077 -0.01425 -0.02516 0.74018 D22 2.89146 -0.00003 -0.00539 -0.01398 -0.01947 2.87199 D23 -0.00256 0.00003 -0.00075 0.00467 0.00392 0.00136 D24 3.13763 0.00000 0.00284 -0.00115 0.00168 3.13931 D25 -3.10129 0.00001 -0.00425 0.00619 0.00198 -3.09931 D26 0.03890 -0.00001 -0.00067 0.00037 -0.00026 0.03864 D27 -2.85277 0.00003 0.01363 0.00851 0.02217 -2.83059 D28 -0.86605 0.00004 0.01574 0.00623 0.02203 -0.84402 D29 1.26087 0.00007 0.01494 0.00880 0.02371 1.28458 D30 0.24647 0.00005 0.01705 0.00695 0.02401 0.27048 D31 2.23318 0.00006 0.01916 0.00467 0.02387 2.25705 D32 -1.92308 0.00008 0.01836 0.00724 0.02555 -1.89753 D33 0.01291 -0.00001 0.00496 -0.00308 0.00189 0.01479 D34 -3.13531 0.00000 0.00293 -0.00189 0.00104 -3.13427 D35 -3.12729 0.00002 0.00138 0.00272 0.00412 -3.12316 D36 0.00768 0.00002 -0.00065 0.00392 0.00328 0.01096 D37 -0.50965 0.00017 0.02845 0.02344 0.05191 -0.45774 D38 -2.49344 0.00016 0.03258 0.02299 0.05565 -2.43779 D39 1.62829 0.00006 0.02617 0.02403 0.05011 1.67841 D40 -0.35551 0.00004 0.03030 0.02358 0.05386 -0.30165 D41 -2.68657 0.00009 0.02372 0.02399 0.04769 -2.63888 D42 1.61282 0.00007 0.02785 0.02354 0.05143 1.66425 D43 1.07024 0.00002 0.00975 0.00866 0.01825 1.08849 D44 -3.10883 0.00002 0.01056 0.00681 0.01729 -3.09155 D45 -1.08718 0.00002 0.00973 0.00710 0.01679 -1.07039 D46 -0.38082 -0.00015 -0.02775 -0.02160 -0.04930 -0.43011 D47 1.51999 -0.00020 -0.03115 -0.02100 -0.05222 1.46777 Item Value Threshold Converged? Maximum Force 0.000207 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.158107 0.001800 NO RMS Displacement 0.026656 0.001200 NO Predicted change in Energy=-3.864977D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.000704 -1.053854 -0.151400 2 6 0 1.709509 -1.555814 0.020613 3 6 0 0.629775 -0.679335 0.218260 4 6 0 0.859883 0.711092 0.215827 5 6 0 2.157758 1.206583 0.040616 6 6 0 3.228056 0.326670 -0.133858 7 1 0 -0.951077 -1.194589 1.560423 8 1 0 3.834054 -1.739778 -0.298372 9 1 0 1.542097 -2.631114 0.009458 10 6 0 -0.731940 -1.210323 0.469958 11 6 0 -0.309250 1.644568 0.350685 12 1 0 2.333864 2.281740 0.036823 13 1 0 4.236767 0.714720 -0.262991 14 1 0 -0.081948 2.681235 0.029812 15 16 0 -2.048633 -0.266659 -0.407123 16 8 0 -1.334312 1.245986 -0.566957 17 8 0 -3.125752 -0.194913 0.582046 18 1 0 -0.718158 1.667605 1.379208 19 1 0 -0.834777 -2.272083 0.180409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395972 0.000000 3 C 2.428625 1.404673 0.000000 4 C 2.798751 2.428752 1.409341 0.000000 5 C 2.420125 2.798601 2.433717 1.400246 0.000000 6 C 1.399229 2.423549 2.808397 2.424521 1.396505 7 H 4.308912 3.095193 2.136816 2.952818 4.211923 8 H 1.089296 2.156221 3.414507 3.888041 3.406747 9 H 2.154335 1.088312 2.164573 3.417360 3.886892 10 C 3.787241 2.506381 1.483093 2.508050 3.791585 11 C 4.299926 3.798260 2.509946 1.502144 2.524698 12 H 3.406801 3.888046 3.421228 2.161388 1.089491 13 H 2.160592 3.409221 3.896843 3.410663 2.157866 14 H 4.846285 4.600217 3.440275 2.191601 2.681604 15 S 5.116725 3.996061 2.781236 3.131059 4.479357 16 O 4.924868 4.178537 2.860256 2.390263 3.544750 17 O 6.229702 5.054405 3.804075 4.103687 5.492978 18 H 4.855825 4.257908 2.944970 2.181418 3.205505 19 H 4.037957 2.648012 2.164068 3.431102 4.590852 6 7 8 9 10 6 C 0.000000 7 H 4.759198 0.000000 8 H 2.159746 5.162348 0.000000 9 H 3.407562 3.268794 2.478368 0.000000 10 C 4.290513 1.112377 4.660360 2.720653 0.000000 11 C 3.805807 3.152178 5.389067 4.671765 2.888476 12 H 2.156620 5.019668 4.305291 4.976322 4.667040 13 H 1.088465 5.820999 2.487567 4.304658 5.378759 14 H 4.065328 4.256780 5.915078 5.555088 3.969942 15 S 5.316968 2.436580 6.065304 4.319436 1.842133 16 O 4.674176 3.260218 5.974859 4.861882 2.733405 17 O 6.415250 2.585688 7.183359 5.296390 2.602683 18 H 4.433968 2.877368 5.928505 5.046182 3.018178 19 H 4.833103 1.754696 4.723406 2.409908 1.105327 11 12 13 14 15 11 C 0.000000 12 H 2.736887 0.000000 13 H 4.680543 2.483239 0.000000 14 H 1.108740 2.448631 4.754389 0.000000 15 S 2.693050 5.088979 6.363185 3.570552 0.000000 16 O 1.432371 3.859126 5.604601 1.996118 1.680446 17 O 3.371929 6.019841 7.466472 4.223971 1.464169 18 H 1.107067 3.390280 5.306230 1.803629 2.950004 19 H 3.955418 5.549613 5.902385 5.012464 2.416684 16 17 18 19 16 O 0.000000 17 O 2.570147 0.000000 18 H 2.084459 3.146578 0.000000 19 H 3.631102 3.118416 4.119692 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 2.992967 -0.936452 -0.172285 2 6 0 1.719055 -1.491985 -0.040876 3 6 0 0.604521 -0.664334 0.173398 4 6 0 0.782495 0.732619 0.228991 5 6 0 2.063370 1.282065 0.094242 6 6 0 3.168264 0.449719 -0.097167 7 1 0 -0.975499 -1.290170 1.468716 8 1 0 3.853447 -1.584898 -0.332464 9 1 0 1.592144 -2.571428 -0.096724 10 6 0 -0.739938 -1.254604 0.382148 11 6 0 -0.422574 1.616384 0.381315 12 1 0 2.199193 2.362277 0.135290 13 1 0 4.163549 0.879420 -0.194743 14 1 0 -0.229502 2.672612 0.104889 15 16 0 -2.077971 -0.325989 -0.478546 16 8 0 -1.418433 1.217051 -0.567623 17 8 0 -3.171428 -0.333166 0.495154 18 1 0 -0.847115 1.583587 1.403218 19 1 0 -0.798745 -2.307118 0.049727 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255136 0.6888840 0.5675372 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 341.0977590940 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\ksg115\Desktop\Y3 Comp Lab\Exercise 3\xylene-so2 opt pm6 product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000464 -0.000518 -0.000743 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789508667323E-01 A.U. after 15 cycles NFock= 14 Conv=0.68D-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 -0.000013344 -0.000057188 -0.000023194 2 6 0.000087287 -0.000115894 0.000035187 3 6 0.000027701 0.000447093 0.000294414 4 6 -0.000138783 -0.000372158 -0.000139661 5 6 0.000099047 0.000023519 -0.000148213 6 6 -0.000033650 0.000050829 -0.000077754 7 1 0.000018677 -0.000016492 0.000246308 8 1 -0.000007490 0.000001777 0.000011813 9 1 0.000016323 -0.000026859 0.000038935 10 6 -0.000117459 0.000088912 -0.000287549 11 6 -0.000092093 0.000206497 0.000319234 12 1 0.000021599 -0.000003457 0.000042507 13 1 -0.000004492 -0.000000107 0.000030223 14 1 -0.000006837 0.000069349 -0.000020041 15 16 0.000374622 0.000104458 -0.000036568 16 8 0.000130963 -0.000287909 -0.000330496 17 8 -0.000402661 -0.000060849 0.000283089 18 1 0.000041067 -0.000009758 0.000025576 19 1 -0.000000476 -0.000041763 -0.000263810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000447093 RMS 0.000164609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000484488 RMS 0.000087337 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.58D-05 DEPred=-3.86D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.78D-01 DXNew= 5.0454D-01 5.3259D-01 Trust test= 1.19D+00 RLast= 1.78D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00168 0.01365 0.01520 0.01666 0.02067 Eigenvalues --- 0.02100 0.02110 0.02114 0.02119 0.02129 Eigenvalues --- 0.02466 0.04140 0.06422 0.06693 0.07137 Eigenvalues --- 0.07730 0.10150 0.11173 0.11522 0.11866 Eigenvalues --- 0.14895 0.15999 0.16000 0.16001 0.16002 Eigenvalues --- 0.19475 0.22000 0.22281 0.22854 0.23115 Eigenvalues --- 0.23765 0.24752 0.31314 0.32579 0.32750 Eigenvalues --- 0.32955 0.33104 0.33559 0.34878 0.34892 Eigenvalues --- 0.34984 0.35011 0.36576 0.38992 0.40427 Eigenvalues --- 0.41664 0.44435 0.45407 0.45869 0.46143 Eigenvalues --- 0.90835 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.95278944D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35727 -0.58952 0.23225 Iteration 1 RMS(Cart)= 0.01025664 RMS(Int)= 0.00007481 Iteration 2 RMS(Cart)= 0.00008296 RMS(Int)= 0.00003279 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63800 -0.00004 -0.00001 -0.00013 -0.00013 2.63787 R2 2.64416 0.00003 -0.00002 -0.00003 -0.00004 2.64412 R3 2.05847 -0.00001 0.00000 -0.00004 -0.00004 2.05843 R4 2.65445 0.00015 0.00002 0.00055 0.00056 2.65501 R5 2.05661 0.00002 0.00001 0.00007 0.00008 2.05669 R6 2.66327 -0.00024 -0.00005 -0.00032 -0.00038 2.66289 R7 2.80264 0.00000 -0.00003 0.00064 0.00060 2.80324 R8 2.64608 0.00012 0.00011 0.00025 0.00036 2.64644 R9 2.83864 0.00011 -0.00011 0.00026 0.00017 2.83881 R10 2.63901 -0.00002 0.00004 -0.00022 -0.00018 2.63884 R11 2.05884 0.00000 0.00003 -0.00003 0.00000 2.05884 R12 2.05690 -0.00001 -0.00001 -0.00005 -0.00006 2.05684 R13 2.10209 0.00024 0.00035 0.00067 0.00102 2.10311 R14 3.48113 -0.00016 -0.00035 -0.00057 -0.00095 3.48018 R15 2.08877 0.00011 -0.00010 0.00043 0.00033 2.08910 R16 2.09521 0.00007 0.00003 0.00026 0.00029 2.09551 R17 2.70679 0.00016 -0.00007 0.00022 0.00017 2.70696 R18 2.09205 0.00001 0.00023 -0.00011 0.00012 2.09217 R19 3.17558 -0.00005 -0.00050 -0.00042 -0.00092 3.17466 R20 2.76688 0.00048 0.00022 0.00055 0.00077 2.76765 A1 2.09846 -0.00003 -0.00007 -0.00011 -0.00018 2.09828 A2 2.09188 0.00001 0.00000 0.00004 0.00004 2.09192 A3 2.09285 0.00002 0.00007 0.00006 0.00013 2.09299 A4 2.09896 -0.00002 0.00028 0.00011 0.00037 2.09934 A5 2.09012 0.00000 -0.00015 -0.00020 -0.00035 2.08978 A6 2.09406 0.00002 -0.00011 0.00007 -0.00004 2.09403 A7 2.08272 0.00006 -0.00023 -0.00010 -0.00032 2.08240 A8 2.10162 -0.00014 -0.00108 -0.00120 -0.00222 2.09940 A9 2.09836 0.00008 0.00126 0.00136 0.00255 2.10090 A10 2.09516 -0.00003 -0.00003 -0.00009 -0.00011 2.09505 A11 2.07814 0.00003 0.00106 0.00055 0.00155 2.07969 A12 2.10917 0.00000 -0.00103 -0.00045 -0.00143 2.10774 A13 2.09792 0.00001 0.00018 0.00017 0.00034 2.09826 A14 2.09378 0.00001 -0.00008 0.00003 -0.00005 2.09373 A15 2.09148 -0.00002 -0.00011 -0.00018 -0.00028 2.09120 A16 2.09289 0.00001 -0.00016 0.00002 -0.00013 2.09276 A17 2.09536 0.00000 0.00009 0.00003 0.00012 2.09548 A18 2.09491 -0.00001 0.00007 -0.00005 0.00002 2.09493 A19 1.92003 -0.00003 -0.00120 -0.00020 -0.00137 1.91867 A20 1.97366 0.00001 0.00282 0.00144 0.00414 1.97780 A21 1.96588 -0.00003 -0.00069 -0.00104 -0.00169 1.96418 A22 1.89514 0.00006 -0.00095 0.00033 -0.00059 1.89455 A23 1.82560 0.00008 0.00005 0.00095 0.00098 1.82658 A24 1.87638 -0.00007 -0.00025 -0.00151 -0.00169 1.87469 A25 1.97740 0.00004 -0.00041 0.00029 -0.00009 1.97731 A26 1.90345 -0.00019 0.00031 -0.00120 -0.00093 1.90252 A27 1.96472 0.00003 0.00007 0.00011 0.00018 1.96490 A28 1.79413 0.00004 -0.00025 0.00025 0.00002 1.79416 A29 1.90195 -0.00001 -0.00008 0.00018 0.00010 1.90205 A30 1.91416 0.00010 0.00035 0.00037 0.00074 1.91489 A31 1.77478 -0.00003 0.00043 0.00046 0.00069 1.77547 A32 1.80211 0.00007 -0.00047 0.00046 0.00002 1.80214 A33 1.91013 0.00013 -0.00070 0.00117 0.00051 1.91064 A34 2.08719 0.00007 -0.00121 -0.00038 -0.00170 2.08550 D1 -0.00475 0.00000 0.00039 -0.00134 -0.00096 -0.00570 D2 -3.13747 -0.00002 -0.00149 0.00181 0.00032 -3.13716 D3 3.13535 0.00000 0.00070 -0.00219 -0.00150 3.13385 D4 0.00262 -0.00001 -0.00119 0.00096 -0.00022 0.00240 D5 -0.01314 0.00002 -0.00094 0.00062 -0.00031 -0.01345 D6 3.13593 -0.00001 -0.00092 -0.00084 -0.00176 3.13417 D7 3.12995 0.00002 -0.00124 0.00147 0.00023 3.13018 D8 -0.00417 -0.00002 -0.00122 0.00001 -0.00121 -0.00538 D9 0.02074 -0.00003 0.00109 0.00038 0.00147 0.02220 D10 -3.08721 -0.00010 0.00248 -0.00143 0.00104 -3.08616 D11 -3.12974 -0.00001 0.00297 -0.00279 0.00019 -3.12955 D12 0.04550 -0.00009 0.00436 -0.00459 -0.00023 0.04527 D13 -0.01904 0.00004 -0.00203 0.00131 -0.00072 -0.01976 D14 3.08236 0.00003 -0.00187 0.00138 -0.00051 3.08186 D15 3.08897 0.00011 -0.00346 0.00306 -0.00039 3.08857 D16 -0.09282 0.00010 -0.00330 0.00313 -0.00018 -0.09299 D17 1.72563 -0.00002 -0.00878 -0.00684 -0.01561 1.71002 D18 -2.43536 0.00004 -0.00892 -0.00556 -0.01451 -2.44988 D19 -0.30355 -0.00008 -0.00764 -0.00726 -0.01491 -0.31847 D20 -1.38201 -0.00009 -0.00735 -0.00863 -0.01598 -1.39799 D21 0.74018 -0.00004 -0.00749 -0.00736 -0.01488 0.72530 D22 2.87199 -0.00016 -0.00621 -0.00905 -0.01529 2.85671 D23 0.00136 -0.00002 0.00151 -0.00203 -0.00053 0.00084 D24 3.13931 0.00001 0.00021 0.00164 0.00184 3.14116 D25 -3.09931 -0.00001 0.00130 -0.00213 -0.00082 -3.10013 D26 0.03864 0.00002 0.00000 0.00154 0.00155 0.04019 D27 -2.83059 0.00004 0.00603 0.00000 0.00603 -2.82456 D28 -0.84402 -0.00001 0.00568 -0.00027 0.00543 -0.83859 D29 1.28458 0.00000 0.00640 -0.00057 0.00582 1.29041 D30 0.27048 0.00003 0.00621 0.00008 0.00628 0.27676 D31 2.25705 -0.00002 0.00586 -0.00020 0.00568 2.26273 D32 -1.89753 -0.00001 0.00658 -0.00049 0.00608 -1.89146 D33 0.01479 -0.00001 -0.00002 0.00107 0.00106 0.01585 D34 -3.13427 0.00003 -0.00004 0.00254 0.00250 -3.13177 D35 -3.12316 -0.00004 0.00128 -0.00260 -0.00131 -3.12447 D36 0.01096 -0.00001 0.00126 -0.00113 0.00013 0.01109 D37 -0.45774 0.00007 0.01459 0.00863 0.02323 -0.43451 D38 -2.43779 -0.00008 0.01535 0.00706 0.02243 -2.41536 D39 1.67841 0.00007 0.01427 0.00958 0.02382 1.70223 D40 -0.30165 -0.00008 0.01503 0.00801 0.02303 -0.27862 D41 -2.63888 0.00016 0.01374 0.01010 0.02384 -2.61504 D42 1.66425 0.00000 0.01450 0.00852 0.02304 1.68730 D43 1.08849 0.00005 0.00517 0.00355 0.00867 1.09716 D44 -3.09155 0.00002 0.00471 0.00346 0.00815 -3.08340 D45 -1.07039 0.00007 0.00465 0.00395 0.00858 -1.06181 D46 -0.43011 -0.00011 -0.01375 -0.00738 -0.02112 -0.45123 D47 1.46777 0.00000 -0.01433 -0.00627 -0.02061 1.44716 Item Value Threshold Converged? Maximum Force 0.000484 0.000450 NO RMS Force 0.000087 0.000300 YES Maximum Displacement 0.058662 0.001800 NO RMS Displacement 0.010252 0.001200 NO Predicted change in Energy=-6.999874D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.001169 -1.053405 -0.147366 2 6 0 1.709521 -1.555480 0.020285 3 6 0 0.628597 -0.679379 0.215189 4 6 0 0.858278 0.710916 0.212588 5 6 0 2.156748 1.206597 0.040845 6 6 0 3.228019 0.327174 -0.129340 7 1 0 -0.947033 -1.213910 1.555463 8 1 0 3.835205 -1.739214 -0.290772 9 1 0 1.542705 -2.630916 0.009057 10 6 0 -0.732576 -1.214263 0.463404 11 6 0 -0.310113 1.646011 0.343628 12 1 0 2.332864 2.281759 0.038627 13 1 0 4.237198 0.715566 -0.253400 14 1 0 -0.082290 2.680877 0.016834 15 16 0 -2.056807 -0.264081 -0.394016 16 8 0 -1.335408 1.242649 -0.571807 17 8 0 -3.116986 -0.181974 0.613089 18 1 0 -0.718203 1.674891 1.372395 19 1 0 -0.834269 -2.272078 0.158735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395901 0.000000 3 C 2.429082 1.404969 0.000000 4 C 2.798996 2.428610 1.409142 0.000000 5 C 2.419933 2.798125 2.433628 1.400436 0.000000 6 C 1.399208 2.423346 2.808708 2.424839 1.396412 7 H 4.302753 3.087187 2.136508 2.960983 4.217390 8 H 1.089274 2.156165 3.414906 3.888265 3.406610 9 H 2.154095 1.088356 2.164852 3.417267 3.886460 10 C 3.786788 2.505318 1.483409 2.509988 3.793061 11 C 4.300292 3.799081 2.510998 1.502236 2.523919 12 H 3.406544 3.887582 3.421116 2.161530 1.089493 13 H 2.160618 3.409062 3.897108 3.410905 2.157768 14 H 4.845569 4.599708 3.440352 2.191742 2.680927 15 S 5.125133 4.003072 2.784780 3.133099 4.483977 16 O 4.925232 4.177522 2.858474 2.389618 3.545673 17 O 6.226516 5.053029 3.799359 4.093944 5.483417 18 H 4.856644 4.261143 2.948827 2.181672 3.202760 19 H 4.036018 2.646422 2.163297 3.430142 4.589255 6 7 8 9 10 6 C 0.000000 7 H 4.758630 0.000000 8 H 2.159791 5.153089 0.000000 9 H 3.407306 3.255468 2.478021 0.000000 10 C 4.291116 1.112918 4.659289 2.718500 0.000000 11 C 3.805445 3.170703 5.389423 4.673006 2.893784 12 H 2.156366 5.027745 4.305085 4.975902 4.668996 13 H 1.088432 5.819890 2.487759 4.304431 5.379285 14 H 4.064410 4.276041 5.914271 5.554801 3.974218 15 S 5.324380 2.436031 6.074742 4.326762 1.841631 16 O 4.675333 3.272736 5.975428 4.860602 2.733402 17 O 6.408550 2.581019 7.181568 5.298574 2.602583 18 H 4.432179 2.903627 5.929229 5.050779 3.028808 19 H 4.831281 1.755929 4.721227 2.408563 1.105504 11 12 13 14 15 11 C 0.000000 12 H 2.735422 0.000000 13 H 4.679767 2.482887 0.000000 14 H 1.108894 2.448007 4.753257 0.000000 15 S 2.691377 5.092906 6.371341 3.569355 0.000000 16 O 1.432463 3.861166 5.606527 1.996322 1.679959 17 O 3.360457 6.008398 7.459250 4.214358 1.464575 18 H 1.107128 3.384706 5.302784 1.803868 2.944772 19 H 3.957316 5.548206 5.900479 5.011723 2.414992 16 17 18 19 16 O 0.000000 17 O 2.570515 0.000000 18 H 2.085113 3.127083 0.000000 19 H 3.624658 3.128222 4.130981 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 2.995937 -0.933374 -0.167155 2 6 0 1.721990 -1.490549 -0.044053 3 6 0 0.604924 -0.664890 0.166628 4 6 0 0.780781 0.732008 0.225228 5 6 0 2.061860 1.283227 0.097901 6 6 0 3.168993 0.452855 -0.088400 7 1 0 -0.971260 -1.314062 1.454606 8 1 0 3.858121 -1.580539 -0.323144 9 1 0 1.597022 -2.570131 -0.102408 10 6 0 -0.738578 -1.260810 0.367588 11 6 0 -0.424876 1.615915 0.372914 12 1 0 2.196357 2.363446 0.142984 13 1 0 4.164376 0.884016 -0.177820 14 1 0 -0.231693 2.671378 0.093051 15 16 0 -2.083862 -0.326573 -0.474442 16 8 0 -1.418266 1.212492 -0.577021 17 8 0 -3.163240 -0.326689 0.515470 18 1 0 -0.851053 1.586449 1.394304 19 1 0 -0.794216 -2.308110 0.018010 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4259756 0.6886177 0.5673987 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 341.0993435680 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\ksg115\Desktop\Y3 Comp Lab\Exercise 3\xylene-so2 opt pm6 product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000023 -0.000170 -0.000285 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) = -0.789613682124E-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 -0.000069977 -0.000106771 -0.000024431 2 6 0.000078441 -0.000070016 0.000141024 3 6 -0.000039016 0.000330186 0.000113500 4 6 -0.000105820 -0.000269582 -0.000123434 5 6 0.000119230 0.000002144 0.000023520 6 6 -0.000032837 0.000100729 -0.000018553 7 1 0.000053190 -0.000017751 0.000046726 8 1 -0.000002907 0.000002847 -0.000013023 9 1 -0.000003695 -0.000001292 0.000018680 10 6 -0.000039993 0.000076909 -0.000025782 11 6 -0.000004761 0.000154656 0.000226308 12 1 -0.000008227 0.000003177 -0.000028911 13 1 0.000002935 0.000001191 -0.000039827 14 1 -0.000008509 -0.000007021 0.000019761 15 16 0.000227084 0.000126557 -0.000086646 16 8 0.000017012 -0.000218872 -0.000179346 17 8 -0.000211610 -0.000050988 0.000158615 18 1 0.000029221 -0.000020494 -0.000025762 19 1 0.000000239 -0.000035609 -0.000182419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330186 RMS 0.000107068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000259392 RMS 0.000058055 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.05D-05 DEPred=-7.00D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 7.75D-02 DXNew= 8.4853D-01 2.3241D-01 Trust test= 1.50D+00 RLast= 7.75D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00122 0.01326 0.01439 0.01678 0.02050 Eigenvalues --- 0.02099 0.02111 0.02115 0.02119 0.02201 Eigenvalues --- 0.02600 0.04142 0.06428 0.06595 0.06998 Eigenvalues --- 0.07505 0.10179 0.11190 0.11510 0.11837 Eigenvalues --- 0.14836 0.16000 0.16000 0.16001 0.16012 Eigenvalues --- 0.19261 0.21999 0.22251 0.22803 0.23074 Eigenvalues --- 0.23846 0.24688 0.31296 0.32563 0.32768 Eigenvalues --- 0.33026 0.33095 0.33466 0.34878 0.34892 Eigenvalues --- 0.34986 0.35011 0.36575 0.38762 0.40388 Eigenvalues --- 0.41696 0.44166 0.45325 0.45857 0.46186 Eigenvalues --- 0.89768 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.03762542D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.77476 -0.66394 -0.57910 0.46827 Iteration 1 RMS(Cart)= 0.00771816 RMS(Int)= 0.00004031 Iteration 2 RMS(Cart)= 0.00004943 RMS(Int)= 0.00000735 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000735 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63787 -0.00007 -0.00010 -0.00020 -0.00030 2.63757 R2 2.64412 0.00008 0.00003 0.00021 0.00023 2.64435 R3 2.05843 0.00000 -0.00003 -0.00001 -0.00003 2.05839 R4 2.65501 0.00005 0.00037 0.00011 0.00048 2.65549 R5 2.05669 0.00000 0.00008 -0.00004 0.00003 2.05673 R6 2.66289 -0.00021 -0.00042 -0.00036 -0.00078 2.66211 R7 2.80324 -0.00008 0.00025 0.00004 0.00028 2.80352 R8 2.64644 0.00009 0.00035 0.00007 0.00042 2.64686 R9 2.83881 0.00003 0.00018 -0.00011 0.00008 2.83889 R10 2.63884 -0.00003 -0.00005 -0.00023 -0.00028 2.63856 R11 2.05884 0.00000 0.00002 -0.00002 0.00000 2.05884 R12 2.05684 0.00001 -0.00003 0.00002 -0.00001 2.05683 R13 2.10311 0.00004 0.00097 -0.00047 0.00050 2.10361 R14 3.48018 -0.00007 -0.00081 0.00005 -0.00076 3.47942 R15 2.08910 0.00008 0.00027 0.00028 0.00055 2.08964 R16 2.09551 -0.00001 0.00024 -0.00019 0.00004 2.09555 R17 2.70696 0.00012 0.00020 0.00017 0.00037 2.70733 R18 2.09217 -0.00004 0.00017 -0.00035 -0.00018 2.09199 R19 3.17466 -0.00009 -0.00068 -0.00039 -0.00106 3.17360 R20 2.76765 0.00026 0.00069 0.00007 0.00076 2.76841 A1 2.09828 -0.00002 -0.00015 0.00000 -0.00015 2.09813 A2 2.09192 0.00001 0.00003 0.00005 0.00008 2.09200 A3 2.09299 0.00001 0.00013 -0.00006 0.00007 2.09306 A4 2.09934 -0.00001 0.00024 0.00002 0.00026 2.09960 A5 2.08978 0.00001 -0.00022 0.00008 -0.00013 2.08964 A6 2.09403 0.00000 -0.00001 -0.00010 -0.00011 2.09391 A7 2.08240 0.00005 -0.00010 -0.00002 -0.00011 2.08229 A8 2.09940 -0.00014 -0.00175 -0.00058 -0.00233 2.09707 A9 2.10090 0.00009 0.00189 0.00057 0.00247 2.10338 A10 2.09505 -0.00001 -0.00013 0.00012 -0.00002 2.09503 A11 2.07969 -0.00001 0.00102 -0.00008 0.00096 2.08065 A12 2.10774 0.00001 -0.00091 -0.00001 -0.00093 2.10681 A13 2.09826 -0.00001 0.00021 -0.00002 0.00020 2.09846 A14 2.09373 0.00000 0.00000 -0.00012 -0.00012 2.09361 A15 2.09120 0.00001 -0.00022 0.00014 -0.00008 2.09112 A16 2.09276 -0.00001 -0.00008 -0.00004 -0.00011 2.09264 A17 2.09548 0.00000 0.00008 -0.00002 0.00005 2.09553 A18 2.09493 0.00001 0.00001 0.00005 0.00006 2.09500 A19 1.91867 -0.00002 -0.00074 -0.00021 -0.00096 1.91771 A20 1.97780 -0.00001 0.00273 0.00050 0.00322 1.98102 A21 1.96418 -0.00003 -0.00161 -0.00035 -0.00195 1.96223 A22 1.89455 0.00006 0.00005 0.00030 0.00035 1.89490 A23 1.82658 0.00005 0.00101 0.00037 0.00137 1.82796 A24 1.87469 -0.00005 -0.00154 -0.00059 -0.00213 1.87256 A25 1.97731 0.00002 -0.00003 0.00025 0.00021 1.97752 A26 1.90252 -0.00011 -0.00124 -0.00014 -0.00135 1.90117 A27 1.96490 0.00001 0.00025 -0.00018 0.00006 1.96496 A28 1.79416 0.00002 -0.00023 0.00058 0.00034 1.79449 A29 1.90205 -0.00001 0.00014 0.00006 0.00020 1.90225 A30 1.91489 0.00006 0.00112 -0.00053 0.00058 1.91548 A31 1.77547 -0.00004 0.00040 0.00012 0.00053 1.77600 A32 1.80214 0.00001 0.00046 -0.00057 -0.00011 1.80202 A33 1.91064 0.00009 0.00099 0.00006 0.00105 1.91169 A34 2.08550 0.00005 -0.00116 -0.00023 -0.00136 2.08414 D1 -0.00570 0.00003 0.00007 0.00111 0.00118 -0.00452 D2 -3.13716 -0.00002 -0.00138 0.00097 -0.00041 -3.13756 D3 3.13385 0.00005 0.00019 0.00158 0.00177 3.13563 D4 0.00240 -0.00001 -0.00126 0.00144 0.00018 0.00258 D5 -0.01345 0.00002 0.00021 0.00094 0.00115 -0.01230 D6 3.13417 0.00002 -0.00138 0.00231 0.00093 3.13510 D7 3.13018 0.00001 0.00009 0.00046 0.00056 3.13074 D8 -0.00538 0.00001 -0.00150 0.00184 0.00034 -0.00504 D9 0.02220 -0.00006 -0.00020 -0.00272 -0.00292 0.01929 D10 -3.08616 -0.00011 -0.00272 -0.00152 -0.00423 -3.09039 D11 -3.12955 -0.00001 0.00125 -0.00257 -0.00133 -3.13088 D12 0.04527 -0.00005 -0.00127 -0.00138 -0.00264 0.04263 D13 -0.01976 0.00005 0.00005 0.00230 0.00236 -0.01741 D14 3.08186 0.00004 -0.00052 0.00310 0.00258 3.08444 D15 3.08857 0.00008 0.00248 0.00109 0.00358 3.09215 D16 -0.09299 0.00008 0.00191 0.00189 0.00380 -0.08919 D17 1.71002 -0.00002 -0.01021 -0.00455 -0.01475 1.69526 D18 -2.44988 0.00003 -0.00881 -0.00398 -0.01278 -2.46265 D19 -0.31847 -0.00006 -0.01000 -0.00466 -0.01466 -0.33312 D20 -1.39799 -0.00007 -0.01269 -0.00334 -0.01603 -1.41403 D21 0.72530 -0.00001 -0.01130 -0.00276 -0.01405 0.71125 D22 2.85671 -0.00010 -0.01249 -0.00344 -0.01594 2.84077 D23 0.00084 0.00001 0.00024 -0.00029 -0.00005 0.00079 D24 3.14116 -0.00003 0.00082 -0.00204 -0.00122 3.13993 D25 -3.10013 0.00001 0.00078 -0.00109 -0.00032 -3.10046 D26 0.04019 -0.00003 0.00136 -0.00285 -0.00149 0.03869 D27 -2.82456 0.00000 0.00331 -0.00158 0.00173 -2.82283 D28 -0.83859 -0.00002 0.00223 -0.00081 0.00142 -0.83717 D29 1.29041 -0.00002 0.00295 -0.00171 0.00125 1.29166 D30 0.27676 0.00000 0.00275 -0.00077 0.00197 0.27873 D31 2.26273 -0.00003 0.00168 -0.00001 0.00167 2.26440 D32 -1.89146 -0.00002 0.00239 -0.00090 0.00150 -1.88996 D33 0.01585 -0.00004 -0.00036 -0.00134 -0.00171 0.01414 D34 -3.13177 -0.00004 0.00123 -0.00272 -0.00149 -3.13326 D35 -3.12447 0.00000 -0.00094 0.00041 -0.00054 -3.12501 D36 0.01109 0.00000 0.00065 -0.00097 -0.00032 0.01078 D37 -0.43451 0.00002 0.01577 0.00251 0.01827 -0.41624 D38 -2.41536 -0.00006 0.01441 0.00258 0.01699 -2.39837 D39 1.70223 0.00003 0.01668 0.00278 0.01947 1.72169 D40 -0.27862 -0.00006 0.01532 0.00286 0.01818 -0.26044 D41 -2.61504 0.00010 0.01710 0.00306 0.02017 -2.59487 D42 1.68730 0.00001 0.01575 0.00314 0.01889 1.70618 D43 1.09716 0.00002 0.00601 0.00099 0.00701 1.10417 D44 -3.08340 0.00001 0.00527 0.00152 0.00680 -3.07660 D45 -1.06181 0.00004 0.00578 0.00166 0.00744 -1.05436 D46 -0.45123 -0.00003 -0.01405 -0.00170 -0.01574 -0.46698 D47 1.44716 0.00000 -0.01303 -0.00225 -0.01528 1.43188 Item Value Threshold Converged? Maximum Force 0.000259 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.039839 0.001800 NO RMS Displacement 0.007715 0.001200 NO Predicted change in Energy=-4.031035D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.001351 -1.053210 -0.142952 2 6 0 1.709793 -1.555127 0.024529 3 6 0 0.627827 -0.678884 0.214801 4 6 0 0.857278 0.711029 0.211219 5 6 0 2.156075 1.206770 0.040299 6 6 0 3.227671 0.327616 -0.128003 7 1 0 -0.945462 -1.231268 1.549993 8 1 0 3.835662 -1.739071 -0.284366 9 1 0 1.543329 -2.630656 0.015330 10 6 0 -0.733239 -1.217058 0.457320 11 6 0 -0.310459 1.647248 0.340513 12 1 0 2.331798 2.281991 0.036192 13 1 0 4.236691 0.716180 -0.252787 14 1 0 -0.082239 2.681296 0.011339 15 16 0 -2.061898 -0.260933 -0.385659 16 8 0 -1.335188 1.241242 -0.574691 17 8 0 -3.110506 -0.172958 0.633579 18 1 0 -0.718514 1.678423 1.369127 19 1 0 -0.833348 -2.270893 0.137653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395741 0.000000 3 C 2.429346 1.405224 0.000000 4 C 2.799111 2.428394 1.408729 0.000000 5 C 2.419831 2.797766 2.433451 1.400659 0.000000 6 C 1.399330 2.423209 2.808869 2.425044 1.396265 7 H 4.298267 3.079335 2.136142 2.968956 4.224066 8 H 1.089255 2.156054 3.415167 3.888362 3.406523 9 H 2.153884 1.088373 2.165028 3.417001 3.886119 10 C 3.786071 2.503998 1.483559 2.511539 3.794336 11 C 4.300500 3.799536 2.511389 1.502276 2.523478 12 H 3.406458 3.887223 3.420847 2.161658 1.089493 13 H 2.160756 3.408952 3.897273 3.411123 2.157670 14 H 4.845499 4.599873 3.440407 2.191939 2.680506 15 S 5.130605 4.008596 2.787446 3.134097 4.486300 16 O 4.925087 4.177398 2.857204 2.388659 3.545183 17 O 6.223556 5.051397 3.795586 4.086946 5.476541 18 H 4.856501 4.261510 2.949915 2.181679 3.201797 19 H 4.033164 2.644368 2.162285 3.428627 4.586967 6 7 8 9 10 6 C 0.000000 7 H 4.760339 0.000000 8 H 2.159930 5.146054 0.000000 9 H 3.407187 3.241536 2.477808 0.000000 10 C 4.291553 1.113182 4.658052 2.715949 0.000000 11 C 3.805168 3.186208 5.389615 4.673622 2.897695 12 H 2.156184 5.037361 4.305032 4.975562 4.670668 13 H 1.088427 5.822136 2.487986 4.304346 5.379764 14 H 4.063831 4.291942 5.914138 5.555116 3.977419 15 S 5.328444 2.436130 6.080819 4.332902 1.841229 16 O 4.674819 3.283211 5.975303 4.860616 2.733246 17 O 6.403364 2.578227 7.179455 5.299122 2.602424 18 H 4.431530 2.924127 5.929066 5.051422 3.035691 19 H 4.828530 1.757297 4.718113 2.406863 1.105792 11 12 13 14 15 11 C 0.000000 12 H 2.734417 0.000000 13 H 4.679259 2.482718 0.000000 14 H 1.108916 2.446965 4.752325 0.000000 15 S 2.689985 5.094015 6.375314 3.568385 0.000000 16 O 1.432658 3.860457 5.605814 1.996765 1.679396 17 O 3.352506 6.000193 7.453691 4.207654 1.464979 18 H 1.107035 3.383107 5.301940 1.803937 2.940248 19 H 3.958080 5.545917 5.897486 5.010419 2.413116 16 17 18 19 16 O 0.000000 17 O 2.571310 0.000000 18 H 2.085628 3.112920 0.000000 19 H 3.618614 3.135717 4.138455 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 2.997753 -0.931244 -0.163200 2 6 0 1.724253 -1.489678 -0.043021 3 6 0 0.605164 -0.665161 0.163048 4 6 0 0.779426 0.731441 0.223490 5 6 0 2.060465 1.284140 0.099754 6 6 0 3.168911 0.455359 -0.084699 7 1 0 -0.969007 -1.335729 1.441887 8 1 0 3.860997 -1.577432 -0.317236 9 1 0 1.600702 -2.569432 -0.101529 10 6 0 -0.737705 -1.265752 0.355252 11 6 0 -0.426621 1.615161 0.369513 12 1 0 2.193521 2.364525 0.145143 13 1 0 4.163854 0.887818 -0.172687 14 1 0 -0.233584 2.670628 0.089476 15 16 0 -2.087653 -0.326079 -0.472261 16 8 0 -1.417681 1.209949 -0.582388 17 8 0 -3.157259 -0.323279 0.528789 18 1 0 -0.854203 1.585686 1.390214 19 1 0 -0.790186 -2.307762 -0.011134 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4257669 0.6885828 0.5673915 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 341.1081918890 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\ksg115\Desktop\Y3 Comp Lab\Exercise 3\xylene-so2 opt pm6 product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000232 -0.000106 -0.000218 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) = -0.789668801654E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000060020 -0.000076879 -0.000011685 2 6 0.000098524 -0.000044058 -0.000001413 3 6 -0.000050360 0.000112027 0.000030415 4 6 -0.000022008 -0.000049408 -0.000026093 5 6 0.000094690 -0.000008545 -0.000046053 6 6 -0.000024385 0.000081332 0.000030263 7 1 0.000019014 -0.000011480 -0.000079418 8 1 0.000011159 0.000008236 0.000009742 9 1 -0.000005763 0.000003539 0.000034928 10 6 -0.000009207 -0.000023536 0.000118058 11 6 0.000046267 0.000066547 0.000046304 12 1 -0.000014283 0.000005707 0.000003993 13 1 0.000005986 -0.000009092 -0.000027899 14 1 -0.000016227 -0.000046080 0.000029778 15 16 0.000016515 0.000093847 -0.000024254 16 8 -0.000073278 -0.000061125 -0.000030506 17 8 -0.000002306 -0.000014078 -0.000007037 18 1 -0.000004566 -0.000009265 -0.000005044 19 1 -0.000009752 -0.000017692 -0.000044080 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118058 RMS 0.000045636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081433 RMS 0.000022726 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.51D-06 DEPred=-4.03D-06 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 6.47D-02 DXNew= 8.4853D-01 1.9405D-01 Trust test= 1.37D+00 RLast= 6.47D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00127 0.01018 0.01396 0.01662 0.02004 Eigenvalues --- 0.02104 0.02111 0.02116 0.02120 0.02211 Eigenvalues --- 0.02514 0.04110 0.06426 0.06494 0.06907 Eigenvalues --- 0.07424 0.10206 0.11210 0.11494 0.11811 Eigenvalues --- 0.14788 0.16000 0.16001 0.16002 0.16030 Eigenvalues --- 0.19197 0.21999 0.22215 0.22742 0.23125 Eigenvalues --- 0.23784 0.24542 0.31278 0.32626 0.32897 Eigenvalues --- 0.32981 0.33111 0.33572 0.34878 0.34892 Eigenvalues --- 0.34986 0.35013 0.36619 0.38416 0.40340 Eigenvalues --- 0.41689 0.43962 0.45299 0.45833 0.46166 Eigenvalues --- 0.89670 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.79699374D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.52469 -0.66909 -0.03291 0.39603 -0.21871 Iteration 1 RMS(Cart)= 0.00228884 RMS(Int)= 0.00001536 Iteration 2 RMS(Cart)= 0.00000277 RMS(Int)= 0.00001524 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001524 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63757 -0.00004 -0.00013 -0.00004 -0.00018 2.63739 R2 2.64435 0.00006 0.00012 0.00010 0.00022 2.64457 R3 2.05839 0.00000 -0.00001 0.00002 0.00000 2.05840 R4 2.65549 0.00007 0.00018 0.00013 0.00031 2.65580 R5 2.05673 0.00000 0.00000 -0.00001 -0.00001 2.05672 R6 2.66211 -0.00003 -0.00030 0.00009 -0.00021 2.66190 R7 2.80352 0.00002 0.00013 0.00004 0.00017 2.80370 R8 2.64686 0.00006 0.00011 0.00014 0.00024 2.64711 R9 2.83889 0.00002 0.00005 0.00004 0.00008 2.83897 R10 2.63856 -0.00003 -0.00016 0.00001 -0.00016 2.63840 R11 2.05884 0.00000 -0.00002 0.00003 0.00001 2.05885 R12 2.05683 0.00001 0.00001 0.00002 0.00002 2.05685 R13 2.10361 -0.00008 -0.00008 -0.00027 -0.00035 2.10326 R14 3.47942 0.00003 -0.00010 0.00032 0.00024 3.47965 R15 2.08964 0.00003 0.00028 -0.00004 0.00023 2.08988 R16 2.09555 -0.00006 -0.00003 -0.00022 -0.00025 2.09530 R17 2.70733 0.00006 0.00018 0.00005 0.00022 2.70755 R18 2.09199 0.00000 -0.00023 0.00016 -0.00007 2.09192 R19 3.17360 -0.00006 -0.00023 -0.00014 -0.00037 3.17323 R20 2.76841 0.00000 0.00018 -0.00009 0.00009 2.76850 A1 2.09813 0.00000 -0.00002 0.00003 0.00001 2.09814 A2 2.09200 0.00001 0.00004 0.00009 0.00013 2.09212 A3 2.09306 -0.00001 -0.00002 -0.00012 -0.00013 2.09292 A4 2.09960 0.00000 -0.00002 0.00002 0.00001 2.09960 A5 2.08964 0.00001 0.00003 0.00008 0.00011 2.08975 A6 2.09391 -0.00001 -0.00001 -0.00010 -0.00011 2.09380 A7 2.08229 0.00000 0.00004 -0.00005 -0.00001 2.08227 A8 2.09707 -0.00003 -0.00044 -0.00002 -0.00049 2.09659 A9 2.10338 0.00003 0.00043 0.00007 0.00053 2.10390 A10 2.09503 0.00000 0.00003 0.00002 0.00004 2.09507 A11 2.08065 -0.00002 -0.00011 -0.00001 -0.00010 2.08055 A12 2.10681 0.00002 0.00009 0.00000 0.00007 2.10688 A13 2.09846 -0.00001 -0.00001 -0.00001 -0.00002 2.09844 A14 2.09361 -0.00001 -0.00003 -0.00011 -0.00015 2.09346 A15 2.09112 0.00002 0.00004 0.00013 0.00016 2.09128 A16 2.09264 0.00000 0.00002 0.00000 0.00002 2.09266 A17 2.09553 -0.00002 -0.00002 -0.00011 -0.00013 2.09540 A18 2.09500 0.00001 0.00000 0.00011 0.00012 2.09511 A19 1.91771 0.00001 0.00011 0.00009 0.00018 1.91789 A20 1.98102 -0.00002 0.00005 0.00014 0.00025 1.98127 A21 1.96223 0.00000 -0.00041 0.00001 -0.00043 1.96180 A22 1.89490 0.00001 0.00053 -0.00020 0.00032 1.89521 A23 1.82796 0.00001 0.00049 -0.00012 0.00038 1.82833 A24 1.87256 0.00000 -0.00071 0.00006 -0.00068 1.87188 A25 1.97752 0.00001 0.00028 -0.00001 0.00026 1.97778 A26 1.90117 0.00000 -0.00057 0.00025 -0.00031 1.90086 A27 1.96496 0.00000 -0.00005 -0.00002 -0.00007 1.96489 A28 1.79449 -0.00001 0.00034 -0.00021 0.00012 1.79462 A29 1.90225 0.00000 0.00010 -0.00008 0.00002 1.90227 A30 1.91548 0.00001 -0.00009 0.00008 -0.00002 1.91546 A31 1.77600 0.00001 0.00004 0.00022 0.00035 1.77635 A32 1.80202 -0.00001 0.00002 -0.00006 -0.00006 1.80197 A33 1.91169 0.00001 0.00061 -0.00019 0.00041 1.91210 A34 2.08414 0.00001 -0.00001 -0.00015 -0.00010 2.08404 D1 -0.00452 0.00000 0.00038 -0.00007 0.00032 -0.00420 D2 -3.13756 0.00001 0.00078 -0.00033 0.00045 -3.13712 D3 3.13563 0.00000 0.00050 -0.00020 0.00031 3.13594 D4 0.00258 0.00000 0.00090 -0.00046 0.00044 0.00302 D5 -0.01230 0.00001 0.00092 0.00021 0.00113 -0.01117 D6 3.13510 0.00001 0.00113 0.00001 0.00114 3.13624 D7 3.13074 0.00001 0.00080 0.00034 0.00113 3.13188 D8 -0.00504 0.00001 0.00101 0.00014 0.00114 -0.00390 D9 0.01929 -0.00002 -0.00185 -0.00023 -0.00208 0.01721 D10 -3.09039 -0.00003 -0.00248 -0.00049 -0.00297 -3.09336 D11 -3.13088 -0.00002 -0.00225 0.00004 -0.00221 -3.13309 D12 0.04263 -0.00003 -0.00288 -0.00022 -0.00310 0.03953 D13 -0.01741 0.00002 0.00202 0.00039 0.00242 -0.01499 D14 3.08444 0.00003 0.00224 0.00074 0.00298 3.08742 D15 3.09215 0.00003 0.00265 0.00065 0.00329 3.09545 D16 -0.08919 0.00003 0.00286 0.00100 0.00386 -0.08533 D17 1.69526 -0.00001 -0.00233 -0.00069 -0.00303 1.69224 D18 -2.46265 -0.00001 -0.00154 -0.00079 -0.00231 -2.46496 D19 -0.33312 -0.00003 -0.00277 -0.00059 -0.00336 -0.33648 D20 -1.41403 -0.00002 -0.00297 -0.00095 -0.00392 -1.41795 D21 0.71125 -0.00001 -0.00217 -0.00105 -0.00320 0.70804 D22 2.84077 -0.00003 -0.00341 -0.00086 -0.00425 2.83652 D23 0.00079 -0.00001 -0.00074 -0.00025 -0.00100 -0.00021 D24 3.13993 -0.00001 -0.00083 0.00015 -0.00068 3.13925 D25 -3.10046 -0.00001 -0.00096 -0.00061 -0.00157 -3.10202 D26 0.03869 -0.00001 -0.00105 -0.00020 -0.00125 0.03744 D27 -2.82283 -0.00001 -0.00211 -0.00040 -0.00251 -2.82535 D28 -0.83717 -0.00002 -0.00188 -0.00051 -0.00241 -0.83958 D29 1.29166 -0.00002 -0.00243 -0.00026 -0.00269 1.28897 D30 0.27873 -0.00001 -0.00190 -0.00005 -0.00195 0.27679 D31 2.26440 -0.00001 -0.00167 -0.00016 -0.00184 2.26256 D32 -1.88996 -0.00001 -0.00222 0.00009 -0.00212 -1.89208 D33 0.01414 -0.00001 -0.00074 -0.00005 -0.00078 0.01335 D34 -3.13326 -0.00001 -0.00094 0.00015 -0.00079 -3.13405 D35 -3.12501 -0.00001 -0.00064 -0.00045 -0.00110 -3.12611 D36 0.01078 -0.00001 -0.00085 -0.00025 -0.00111 0.00967 D37 -0.41624 0.00000 0.00075 0.00038 0.00113 -0.41511 D38 -2.39837 -0.00002 0.00007 0.00052 0.00059 -2.39779 D39 1.72169 0.00000 0.00131 0.00044 0.00177 1.72346 D40 -0.26044 -0.00001 0.00063 0.00058 0.00122 -0.25922 D41 -2.59487 0.00001 0.00179 0.00023 0.00202 -2.59285 D42 1.70618 0.00000 0.00111 0.00037 0.00147 1.70766 D43 1.10417 0.00000 0.00047 -0.00021 0.00027 1.10445 D44 -3.07660 0.00000 0.00071 -0.00022 0.00049 -3.07611 D45 -1.05436 0.00000 0.00096 -0.00039 0.00057 -1.05379 D46 -0.46698 0.00002 -0.00010 0.00023 0.00012 -0.46686 D47 1.43188 0.00001 0.00014 0.00020 0.00035 1.43224 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.010507 0.001800 NO RMS Displacement 0.002289 0.001200 NO Predicted change in Energy=-5.327745D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.001467 -1.053321 -0.141664 2 6 0 1.710149 -1.555109 0.027265 3 6 0 0.627866 -0.678569 0.215583 4 6 0 0.857360 0.711223 0.211053 5 6 0 2.156062 1.206924 0.038251 6 6 0 3.227531 0.327696 -0.129784 7 1 0 -0.946520 -1.234390 1.548172 8 1 0 3.835969 -1.739208 -0.281827 9 1 0 1.543856 -2.630679 0.020890 10 6 0 -0.733511 -1.217208 0.455881 11 6 0 -0.310219 1.647461 0.342123 12 1 0 2.331541 2.282184 0.032804 13 1 0 4.236353 0.716092 -0.256773 14 1 0 -0.082200 2.681945 0.014630 15 16 0 -2.061827 -0.259540 -0.386161 16 8 0 -1.335133 1.242627 -0.573577 17 8 0 -3.110808 -0.173102 0.632890 18 1 0 -0.718058 1.676891 1.370834 19 1 0 -0.833258 -2.270180 0.132847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395647 0.000000 3 C 2.429413 1.405391 0.000000 4 C 2.799146 2.428432 1.408619 0.000000 5 C 2.419873 2.797818 2.433499 1.400788 0.000000 6 C 1.399447 2.423234 2.808933 2.425072 1.396182 7 H 4.298247 3.077971 2.136216 2.971073 4.226806 8 H 1.089257 2.156047 3.415304 3.888400 3.406498 9 H 2.153860 1.088369 2.165105 3.416979 3.886167 10 C 3.786024 2.503870 1.483652 2.511903 3.794795 11 C 4.300644 3.799668 2.511261 1.502319 2.523679 12 H 3.406586 3.887284 3.420815 2.161690 1.089498 13 H 2.160790 3.408920 3.897355 3.411228 2.157676 14 H 4.846199 4.600576 3.440586 2.192055 2.680684 15 S 5.130966 4.009641 2.787854 3.133800 4.485670 16 O 4.925853 4.178765 2.857819 2.388527 3.544581 17 O 6.223714 5.051569 3.795697 4.087338 5.477042 18 H 4.855571 4.259951 2.948611 2.181639 3.202688 19 H 4.032520 2.644124 2.162164 3.428274 4.586419 6 7 8 9 10 6 C 0.000000 7 H 4.762179 0.000000 8 H 2.159955 5.145477 0.000000 9 H 3.407263 3.237930 2.477930 0.000000 10 C 4.291804 1.112999 4.657987 2.715423 0.000000 11 C 3.805280 3.188181 5.389779 4.673678 2.898007 12 H 2.156214 5.040666 4.305101 4.975622 4.671111 13 H 1.088439 5.824463 2.487857 4.304359 5.380063 14 H 4.064193 4.293772 5.914942 5.555905 3.977726 15 S 5.328028 2.436367 6.081472 4.334621 1.841354 16 O 4.674607 3.284577 5.976350 4.862558 2.733591 17 O 6.403671 2.578413 7.179631 5.299068 2.602504 18 H 4.431687 2.925611 5.927915 5.049135 3.035323 19 H 4.827830 1.757508 4.717580 2.406900 1.105916 11 12 13 14 15 11 C 0.000000 12 H 2.734492 0.000000 13 H 4.679470 2.482903 0.000000 14 H 1.108784 2.446689 4.752698 0.000000 15 S 2.689829 5.092895 6.374611 3.568178 0.000000 16 O 1.432775 3.859129 5.605271 1.996864 1.679201 17 O 3.352952 6.000641 7.454055 4.207850 1.465025 18 H 1.106998 3.384783 5.302681 1.803812 2.939815 19 H 3.957938 5.545266 5.896658 5.010150 2.412763 16 17 18 19 16 O 0.000000 17 O 2.571550 0.000000 18 H 2.085689 3.113244 0.000000 19 H 3.618111 3.136082 4.138266 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 2.998023 -0.931132 -0.162457 2 6 0 1.724844 -1.489791 -0.041029 3 6 0 0.605308 -0.665213 0.163503 4 6 0 0.779370 0.731318 0.223618 5 6 0 2.060238 1.284359 0.098206 6 6 0 3.168709 0.455783 -0.086398 7 1 0 -0.969602 -1.340020 1.439321 8 1 0 3.861556 -1.577158 -0.315561 9 1 0 1.601620 -2.569701 -0.097199 10 6 0 -0.737690 -1.266528 0.353235 11 6 0 -0.426719 1.614686 0.371856 12 1 0 2.192866 2.364837 0.142735 13 1 0 4.163414 0.888396 -0.176439 14 1 0 -0.234143 2.670671 0.093983 15 16 0 -2.087582 -0.325229 -0.472799 16 8 0 -1.417954 1.210898 -0.580641 17 8 0 -3.157462 -0.324627 0.528027 18 1 0 -0.853977 1.582931 1.392585 19 1 0 -0.789593 -2.307359 -0.016937 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254790 0.6885694 0.5673295 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 341.1009064153 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\ksg115\Desktop\Y3 Comp Lab\Exercise 3\xylene-so2 opt pm6 product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000243 0.000004 -0.000042 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) = -0.789677487131E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039084 -0.000026136 0.000002230 2 6 0.000039810 0.000012052 -0.000005063 3 6 -0.000026934 0.000017549 -0.000009984 4 6 -0.000014911 -0.000015865 0.000006272 5 6 0.000030825 -0.000024821 0.000001621 6 6 -0.000025140 0.000040080 0.000013690 7 1 -0.000008230 -0.000004407 -0.000027721 8 1 0.000006318 0.000005117 0.000005476 9 1 -0.000007488 0.000003601 0.000002798 10 6 0.000044331 -0.000005818 0.000040899 11 6 0.000042046 -0.000009987 -0.000034782 12 1 -0.000009852 -0.000000281 -0.000005248 13 1 -0.000000238 -0.000006935 -0.000008786 14 1 -0.000001614 -0.000006174 0.000008398 15 16 -0.000032247 0.000024183 0.000011050 16 8 -0.000031450 -0.000007857 0.000019634 17 8 0.000043357 0.000000205 -0.000032109 18 1 -0.000007365 -0.000005717 0.000009190 19 1 -0.000002133 0.000011212 0.000002436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044331 RMS 0.000020585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053367 RMS 0.000010810 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.69D-07 DEPred=-5.33D-07 R= 1.63D+00 Trust test= 1.63D+00 RLast= 1.41D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00123 0.00723 0.01368 0.01645 0.01974 Eigenvalues --- 0.02100 0.02112 0.02115 0.02123 0.02220 Eigenvalues --- 0.02536 0.04107 0.06423 0.06568 0.07026 Eigenvalues --- 0.07527 0.10225 0.11210 0.11481 0.11816 Eigenvalues --- 0.14780 0.15938 0.16000 0.16001 0.16003 Eigenvalues --- 0.19345 0.22000 0.22255 0.22764 0.23051 Eigenvalues --- 0.23703 0.24583 0.31378 0.32521 0.32693 Eigenvalues --- 0.32967 0.33074 0.33636 0.34879 0.34892 Eigenvalues --- 0.34986 0.35013 0.36629 0.38089 0.40370 Eigenvalues --- 0.41699 0.43767 0.45227 0.45795 0.46238 Eigenvalues --- 0.90295 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.20280596D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.23162 -0.25813 -0.03996 0.08529 -0.01882 Iteration 1 RMS(Cart)= 0.00051941 RMS(Int)= 0.00000123 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63739 -0.00003 -0.00003 -0.00007 -0.00009 2.63730 R2 2.64457 0.00001 0.00004 0.00000 0.00004 2.64461 R3 2.05840 0.00000 0.00000 0.00000 0.00000 2.05840 R4 2.65580 0.00000 0.00003 -0.00001 0.00001 2.65582 R5 2.05672 0.00000 -0.00001 0.00000 -0.00001 2.05671 R6 2.66190 -0.00003 0.00000 -0.00010 -0.00010 2.66181 R7 2.80370 -0.00002 0.00000 -0.00009 -0.00009 2.80360 R8 2.64711 -0.00001 0.00003 -0.00003 -0.00001 2.64710 R9 2.83897 -0.00002 0.00000 -0.00009 -0.00009 2.83888 R10 2.63840 -0.00004 -0.00002 -0.00009 -0.00010 2.63830 R11 2.05885 0.00000 0.00000 -0.00001 -0.00001 2.05885 R12 2.05685 0.00000 0.00001 -0.00001 0.00000 2.05685 R13 2.10326 -0.00003 -0.00014 0.00002 -0.00013 2.10314 R14 3.47965 0.00001 0.00012 0.00001 0.00012 3.47978 R15 2.08988 -0.00001 0.00001 -0.00004 -0.00003 2.08985 R16 2.09530 -0.00001 -0.00008 0.00003 -0.00005 2.09525 R17 2.70755 0.00000 0.00002 -0.00001 0.00001 2.70756 R18 2.09192 0.00001 -0.00001 0.00005 0.00004 2.09196 R19 3.17323 -0.00003 -0.00003 -0.00004 -0.00007 3.17316 R20 2.76850 -0.00005 -0.00004 -0.00004 -0.00008 2.76842 A1 2.09814 0.00000 0.00001 -0.00001 0.00001 2.09815 A2 2.09212 0.00001 0.00002 0.00004 0.00007 2.09219 A3 2.09292 -0.00001 -0.00004 -0.00004 -0.00007 2.09285 A4 2.09960 0.00000 -0.00001 0.00000 -0.00001 2.09959 A5 2.08975 0.00001 0.00004 0.00004 0.00008 2.08983 A6 2.09380 -0.00001 -0.00003 -0.00004 -0.00007 2.09373 A7 2.08227 0.00000 0.00000 -0.00001 0.00000 2.08227 A8 2.09659 0.00000 0.00003 -0.00001 0.00002 2.09661 A9 2.10390 0.00000 -0.00003 0.00002 -0.00002 2.10389 A10 2.09507 0.00001 0.00002 0.00001 0.00003 2.09510 A11 2.08055 0.00000 -0.00008 0.00004 -0.00004 2.08051 A12 2.10688 -0.00001 0.00007 -0.00005 0.00002 2.10690 A13 2.09844 0.00000 -0.00002 0.00001 -0.00001 2.09843 A14 2.09346 -0.00001 -0.00003 -0.00004 -0.00007 2.09339 A15 2.09128 0.00001 0.00005 0.00003 0.00009 2.09137 A16 2.09266 0.00000 0.00001 -0.00001 0.00000 2.09266 A17 2.09540 -0.00001 -0.00003 -0.00003 -0.00006 2.09533 A18 2.09511 0.00001 0.00003 0.00004 0.00007 2.09518 A19 1.91789 0.00001 0.00007 0.00015 0.00023 1.91812 A20 1.98127 0.00000 -0.00011 0.00001 -0.00010 1.98117 A21 1.96180 0.00000 0.00003 -0.00004 -0.00001 1.96180 A22 1.89521 -0.00001 0.00003 -0.00005 -0.00003 1.89519 A23 1.82833 0.00000 -0.00002 0.00000 -0.00002 1.82831 A24 1.87188 0.00000 0.00000 -0.00008 -0.00007 1.87180 A25 1.97778 0.00000 0.00003 0.00005 0.00008 1.97786 A26 1.90086 0.00001 0.00006 0.00004 0.00010 1.90096 A27 1.96489 -0.00001 -0.00003 -0.00008 -0.00011 1.96478 A28 1.79462 0.00000 0.00001 0.00005 0.00007 1.79468 A29 1.90227 0.00000 -0.00001 0.00000 -0.00001 1.90226 A30 1.91546 -0.00001 -0.00006 -0.00006 -0.00012 1.91534 A31 1.77635 0.00000 0.00005 0.00002 0.00006 1.77641 A32 1.80197 -0.00001 -0.00005 -0.00004 -0.00009 1.80188 A33 1.91210 0.00000 -0.00003 -0.00003 -0.00006 1.91205 A34 2.08404 -0.00001 0.00004 0.00000 0.00004 2.08408 D1 -0.00420 0.00000 0.00010 -0.00020 -0.00009 -0.00430 D2 -3.13712 0.00000 0.00005 -0.00005 0.00000 -3.13712 D3 3.13594 0.00000 0.00013 -0.00023 -0.00010 3.13583 D4 0.00302 0.00000 0.00007 -0.00009 -0.00001 0.00301 D5 -0.01117 0.00000 0.00018 0.00011 0.00028 -0.01089 D6 3.13624 0.00001 0.00030 0.00009 0.00039 3.13662 D7 3.13188 0.00000 0.00016 0.00014 0.00029 3.13217 D8 -0.00390 0.00001 0.00028 0.00012 0.00040 -0.00351 D9 0.01721 0.00000 -0.00039 0.00012 -0.00027 0.01694 D10 -3.09336 0.00000 -0.00038 0.00010 -0.00029 -3.09365 D11 -3.13309 0.00000 -0.00034 -0.00002 -0.00036 -3.13344 D12 0.03953 0.00000 -0.00033 -0.00005 -0.00037 0.03915 D13 -0.01499 0.00000 0.00040 0.00004 0.00044 -0.01456 D14 3.08742 0.00000 0.00054 0.00004 0.00059 3.08801 D15 3.09545 0.00000 0.00039 0.00006 0.00046 3.09590 D16 -0.08533 0.00000 0.00054 0.00007 0.00061 -0.08472 D17 1.69224 0.00000 0.00012 -0.00011 0.00001 1.69225 D18 -2.46496 -0.00001 0.00014 -0.00006 0.00008 -2.46489 D19 -0.33648 -0.00001 0.00008 -0.00018 -0.00010 -0.33658 D20 -1.41795 0.00000 0.00013 -0.00014 -0.00001 -1.41795 D21 0.70804 0.00000 0.00015 -0.00009 0.00006 0.70810 D22 2.83652 0.00000 0.00009 -0.00021 -0.00012 2.83640 D23 -0.00021 0.00000 -0.00012 -0.00013 -0.00025 -0.00046 D24 3.13925 0.00000 -0.00022 -0.00009 -0.00031 3.13894 D25 -3.10202 0.00000 -0.00026 -0.00014 -0.00040 -3.10242 D26 0.03744 -0.00001 -0.00036 -0.00010 -0.00046 0.03698 D27 -2.82535 -0.00001 -0.00061 -0.00011 -0.00072 -2.82607 D28 -0.83958 0.00000 -0.00054 0.00001 -0.00053 -0.84011 D29 1.28897 -0.00001 -0.00060 -0.00009 -0.00069 1.28828 D30 0.27679 -0.00001 -0.00047 -0.00010 -0.00057 0.27622 D31 2.26256 0.00000 -0.00040 0.00002 -0.00038 2.26218 D32 -1.89208 0.00000 -0.00045 -0.00008 -0.00053 -1.89261 D33 0.01335 0.00000 -0.00017 0.00006 -0.00011 0.01324 D34 -3.13405 0.00000 -0.00029 0.00007 -0.00022 -3.13427 D35 -3.12611 0.00000 -0.00008 0.00002 -0.00005 -3.12616 D36 0.00967 0.00000 -0.00020 0.00004 -0.00015 0.00951 D37 -0.41511 0.00000 -0.00079 0.00001 -0.00078 -0.41588 D38 -2.39779 0.00000 -0.00076 0.00005 -0.00071 -2.39849 D39 1.72346 0.00000 -0.00075 0.00017 -0.00057 1.72289 D40 -0.25922 0.00001 -0.00072 0.00021 -0.00051 -0.25972 D41 -2.59285 0.00000 -0.00075 0.00011 -0.00065 -2.59350 D42 1.70766 0.00000 -0.00072 0.00015 -0.00058 1.70708 D43 1.10445 -0.00001 -0.00036 -0.00013 -0.00049 1.10396 D44 -3.07611 0.00000 -0.00028 -0.00003 -0.00031 -3.07642 D45 -1.05379 0.00000 -0.00032 -0.00002 -0.00034 -1.05413 D46 -0.46686 0.00002 0.00092 0.00010 0.00102 -0.46584 D47 1.43224 0.00000 0.00087 0.00006 0.00093 1.43317 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002064 0.001800 NO RMS Displacement 0.000519 0.001200 YES Predicted change in Energy=-3.843716D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.001456 -1.053345 -0.141498 2 6 0 1.710206 -1.555103 0.027629 3 6 0 0.627903 -0.678524 0.215697 4 6 0 0.857413 0.711213 0.211030 5 6 0 2.156056 1.206917 0.037822 6 6 0 3.227472 0.327706 -0.130185 7 1 0 -0.946876 -1.234205 1.547993 8 1 0 3.836037 -1.739198 -0.281375 9 1 0 1.543879 -2.630666 0.021703 10 6 0 -0.733484 -1.217068 0.455846 11 6 0 -0.310091 1.647399 0.342595 12 1 0 2.331403 2.282193 0.031997 13 1 0 4.236252 0.716033 -0.257698 14 1 0 -0.082117 2.682051 0.015691 15 16 0 -2.061545 -0.259366 -0.386702 16 8 0 -1.335205 1.243057 -0.573107 17 8 0 -3.111056 -0.173572 0.631798 18 1 0 -0.717836 1.676239 1.371382 19 1 0 -0.833245 -2.270024 0.132819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395597 0.000000 3 C 2.429369 1.405397 0.000000 4 C 2.799081 2.428390 1.408568 0.000000 5 C 2.419843 2.797792 2.433470 1.400784 0.000000 6 C 1.399469 2.423215 2.808895 2.425012 1.396127 7 H 4.298420 3.078079 2.136288 2.971124 4.227041 8 H 1.089259 2.156045 3.415294 3.888338 3.406437 9 H 2.153859 1.088364 2.165065 3.416904 3.886137 10 C 3.785948 2.503849 1.483603 2.511803 3.794718 11 C 4.300547 3.799582 2.511145 1.502271 2.523646 12 H 3.406594 3.887255 3.420746 2.161638 1.089495 13 H 2.160769 3.408868 3.897316 3.411200 2.157665 14 H 4.846268 4.600657 3.440580 2.192049 2.680658 15 S 5.130741 4.009578 2.787778 3.133628 4.485350 16 O 4.926091 4.179129 2.858055 2.388578 3.544495 17 O 6.223728 5.051556 3.795778 4.087620 5.477319 18 H 4.855158 4.259417 2.948140 2.181537 3.202795 19 H 4.032430 2.644111 2.162105 3.428151 4.586291 6 7 8 9 10 6 C 0.000000 7 H 4.762460 0.000000 8 H 2.159931 5.145664 0.000000 9 H 3.407275 3.237827 2.478016 0.000000 10 C 4.291728 1.112932 4.657965 2.715349 0.000000 11 C 3.805188 3.187808 5.389689 4.673544 2.897802 12 H 2.156215 5.040874 4.305080 4.975589 4.670975 13 H 1.088437 5.824841 2.487748 4.304339 5.379991 14 H 4.064185 4.293346 5.915033 5.555975 3.977580 15 S 5.327678 2.436359 6.081321 4.334621 1.841419 16 O 4.674619 3.284311 5.976680 4.862988 2.733684 17 O 6.403814 2.578378 7.179636 5.298862 2.602439 18 H 4.431557 2.924780 5.927442 5.048408 3.034745 19 H 4.827711 1.757428 4.717577 2.406892 1.105900 11 12 13 14 15 11 C 0.000000 12 H 2.734397 0.000000 13 H 4.679426 2.482989 0.000000 14 H 1.108757 2.446473 4.752713 0.000000 15 S 2.689836 5.092428 6.374190 3.568191 0.000000 16 O 1.432781 3.858752 5.605210 1.996901 1.679164 17 O 3.353353 6.000908 7.454229 4.208163 1.464983 18 H 1.107019 3.385113 5.302725 1.803800 2.939895 19 H 3.957765 5.545074 5.896511 5.010086 2.412751 16 17 18 19 16 O 0.000000 17 O 2.571436 0.000000 18 H 2.085625 3.113886 0.000000 19 H 3.618292 3.135684 4.137675 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 2.997967 -0.931182 -0.162411 2 6 0 1.724864 -1.489828 -0.040693 3 6 0 0.605322 -0.665209 0.163689 4 6 0 0.779400 0.731273 0.223672 5 6 0 2.060204 1.284342 0.097762 6 6 0 3.168611 0.455790 -0.086912 7 1 0 -0.969879 -1.339908 1.439326 8 1 0 3.861564 -1.577177 -0.315303 9 1 0 1.601598 -2.569752 -0.096420 10 6 0 -0.737669 -1.266434 0.353372 11 6 0 -0.426613 1.614562 0.372511 12 1 0 2.192703 2.364849 0.141917 13 1 0 4.163277 0.888362 -0.177551 14 1 0 -0.234129 2.670691 0.095232 15 16 0 -2.087369 -0.325065 -0.473042 16 8 0 -1.418140 1.211264 -0.579901 17 8 0 -3.157666 -0.325124 0.527278 18 1 0 -0.853677 1.582201 1.393324 19 1 0 -0.789611 -2.307245 -0.016803 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255106 0.6885917 0.5673345 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 341.1030206292 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\ksg115\Desktop\Y3 Comp Lab\Exercise 3\xylene-so2 opt pm6 product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000049 0.000003 -0.000003 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) = -0.789677986981E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007424 -0.000020800 -0.000001948 2 6 0.000023267 -0.000008513 0.000000195 3 6 -0.000016726 0.000002887 0.000000426 4 6 -0.000018500 -0.000005410 0.000004723 5 6 0.000023733 0.000006310 -0.000000424 6 6 0.000003658 0.000021240 0.000001094 7 1 -0.000005398 -0.000000016 -0.000000546 8 1 0.000003488 0.000000959 0.000001839 9 1 -0.000003185 -0.000001998 -0.000003326 10 6 0.000012730 -0.000008816 0.000002850 11 6 0.000005847 0.000000858 -0.000014914 12 1 -0.000001772 0.000003241 -0.000002017 13 1 0.000002137 -0.000002470 -0.000000681 14 1 -0.000002103 0.000001303 0.000000006 15 16 -0.000015727 0.000008249 0.000009672 16 8 -0.000008018 0.000002923 0.000004810 17 8 0.000011544 0.000000072 -0.000012536 18 1 -0.000004739 0.000001423 0.000008707 19 1 -0.000002813 -0.000001443 0.000002069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023733 RMS 0.000008764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025222 RMS 0.000005054 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -5.00D-08 DEPred=-3.84D-08 R= 1.30D+00 Trust test= 1.30D+00 RLast= 3.13D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00121 0.00720 0.01331 0.01639 0.01958 Eigenvalues --- 0.02035 0.02112 0.02113 0.02118 0.02242 Eigenvalues --- 0.02558 0.04140 0.06425 0.06521 0.06806 Eigenvalues --- 0.07363 0.09946 0.11196 0.11463 0.11828 Eigenvalues --- 0.14826 0.15441 0.16000 0.16002 0.16009 Eigenvalues --- 0.18810 0.21998 0.22242 0.22755 0.22861 Eigenvalues --- 0.23784 0.24545 0.31495 0.31843 0.32696 Eigenvalues --- 0.32954 0.33248 0.34022 0.34887 0.34901 Eigenvalues --- 0.34989 0.35044 0.36295 0.37993 0.40569 Eigenvalues --- 0.41684 0.43135 0.44992 0.45804 0.50536 Eigenvalues --- 0.88074 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.39297809D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.02083 0.02156 -0.06606 0.03063 -0.00697 Iteration 1 RMS(Cart)= 0.00007617 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63730 0.00000 0.00000 -0.00001 -0.00001 2.63728 R2 2.64461 0.00002 0.00000 0.00004 0.00005 2.64466 R3 2.05840 0.00000 0.00000 0.00001 0.00001 2.05841 R4 2.65582 0.00002 0.00001 0.00005 0.00005 2.65587 R5 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R6 2.66181 0.00001 0.00001 0.00001 0.00001 2.66182 R7 2.80360 0.00000 0.00000 0.00000 0.00000 2.80360 R8 2.64710 0.00003 0.00000 0.00005 0.00006 2.64716 R9 2.83888 0.00001 0.00000 0.00001 0.00001 2.83890 R10 2.63830 0.00000 0.00000 0.00000 -0.00001 2.63829 R11 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 R12 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R13 2.10314 0.00000 -0.00002 0.00001 -0.00002 2.10312 R14 3.47978 0.00001 0.00002 0.00004 0.00006 3.47984 R15 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 R16 2.09525 0.00000 -0.00001 0.00001 0.00000 2.09524 R17 2.70756 0.00000 0.00000 0.00000 0.00000 2.70756 R18 2.09196 0.00001 0.00000 0.00003 0.00004 2.09200 R19 3.17316 0.00000 0.00000 -0.00001 -0.00001 3.17315 R20 2.76842 -0.00002 -0.00001 -0.00002 -0.00003 2.76839 A1 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A2 2.09219 0.00000 0.00001 0.00002 0.00002 2.09221 A3 2.09285 0.00000 -0.00001 -0.00002 -0.00003 2.09282 A4 2.09959 0.00000 0.00000 0.00001 0.00001 2.09960 A5 2.08983 0.00000 0.00001 0.00001 0.00002 2.08985 A6 2.09373 0.00000 0.00000 -0.00002 -0.00003 2.09371 A7 2.08227 0.00000 0.00000 -0.00001 -0.00001 2.08226 A8 2.09661 0.00001 0.00002 -0.00001 0.00001 2.09662 A9 2.10389 0.00000 -0.00002 0.00001 0.00000 2.10388 A10 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A11 2.08051 0.00000 -0.00002 0.00003 0.00001 2.08053 A12 2.10690 0.00000 0.00002 -0.00003 -0.00001 2.10689 A13 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A14 2.09339 0.00000 -0.00001 -0.00002 -0.00002 2.09336 A15 2.09137 0.00000 0.00001 0.00001 0.00002 2.09139 A16 2.09266 0.00000 0.00000 0.00000 0.00000 2.09266 A17 2.09533 0.00000 -0.00001 -0.00002 -0.00003 2.09531 A18 2.09518 0.00000 0.00000 0.00002 0.00003 2.09521 A19 1.91812 0.00000 0.00003 0.00003 0.00005 1.91817 A20 1.98117 0.00000 -0.00004 0.00002 -0.00002 1.98115 A21 1.96180 0.00000 0.00002 0.00002 0.00004 1.96184 A22 1.89519 -0.00001 0.00000 -0.00006 -0.00006 1.89513 A23 1.82831 0.00000 -0.00001 -0.00001 -0.00002 1.82829 A24 1.87180 0.00000 0.00001 -0.00001 0.00000 1.87180 A25 1.97786 0.00000 0.00001 0.00002 0.00003 1.97789 A26 1.90096 0.00000 0.00001 0.00004 0.00006 1.90102 A27 1.96478 0.00000 -0.00001 -0.00002 -0.00002 1.96476 A28 1.79468 0.00000 0.00000 0.00000 -0.00001 1.79468 A29 1.90226 0.00000 0.00000 -0.00001 -0.00002 1.90224 A30 1.91534 0.00000 -0.00001 -0.00003 -0.00004 1.91530 A31 1.77641 0.00000 0.00001 0.00003 0.00004 1.77645 A32 1.80188 0.00000 0.00000 0.00000 0.00000 1.80188 A33 1.91205 0.00000 -0.00001 -0.00001 -0.00001 1.91203 A34 2.08408 0.00000 0.00002 0.00000 0.00002 2.08410 D1 -0.00430 0.00000 -0.00002 -0.00001 -0.00003 -0.00432 D2 -3.13712 0.00000 0.00003 -0.00011 -0.00008 -3.13720 D3 3.13583 0.00000 -0.00004 0.00000 -0.00005 3.13579 D4 0.00301 0.00000 0.00001 -0.00011 -0.00010 0.00291 D5 -0.01089 0.00000 0.00002 0.00001 0.00003 -0.01085 D6 3.13662 0.00000 0.00002 0.00005 0.00007 3.13669 D7 3.13217 0.00000 0.00004 0.00001 0.00005 3.13222 D8 -0.00351 0.00000 0.00004 0.00005 0.00009 -0.00342 D9 0.01694 0.00000 -0.00001 0.00000 -0.00002 0.01692 D10 -3.09365 0.00000 -0.00002 0.00001 -0.00001 -3.09366 D11 -3.13344 0.00000 -0.00007 0.00010 0.00004 -3.13341 D12 0.03915 0.00000 -0.00008 0.00012 0.00004 0.03919 D13 -0.01456 0.00000 0.00005 0.00000 0.00005 -0.01450 D14 3.08801 0.00000 0.00007 0.00001 0.00008 3.08809 D15 3.09590 0.00000 0.00006 -0.00001 0.00005 3.09595 D16 -0.08472 0.00000 0.00009 0.00000 0.00008 -0.08464 D17 1.69225 0.00000 0.00011 -0.00010 0.00001 1.69226 D18 -2.46489 0.00000 0.00010 -0.00014 -0.00003 -2.46492 D19 -0.33658 0.00000 0.00010 -0.00012 -0.00002 -0.33660 D20 -1.41795 0.00000 0.00010 -0.00009 0.00002 -1.41794 D21 0.70810 0.00000 0.00009 -0.00012 -0.00003 0.70807 D22 2.83640 0.00000 0.00009 -0.00010 -0.00001 2.83638 D23 -0.00046 0.00000 -0.00005 0.00000 -0.00005 -0.00051 D24 3.13894 0.00000 0.00001 -0.00010 -0.00009 3.13885 D25 -3.10242 0.00000 -0.00007 -0.00001 -0.00008 -3.10250 D26 0.03698 0.00000 -0.00002 -0.00011 -0.00013 0.03685 D27 -2.82607 0.00000 -0.00012 0.00006 -0.00006 -2.82614 D28 -0.84011 0.00000 -0.00011 0.00009 -0.00002 -0.84013 D29 1.28828 0.00000 -0.00012 0.00007 -0.00005 1.28824 D30 0.27622 0.00000 -0.00010 0.00006 -0.00003 0.27619 D31 2.26218 0.00000 -0.00009 0.00010 0.00001 2.26219 D32 -1.89261 0.00000 -0.00009 0.00008 -0.00001 -1.89263 D33 0.01324 0.00000 0.00001 -0.00001 0.00000 0.01324 D34 -3.13427 0.00000 0.00001 -0.00005 -0.00003 -3.13430 D35 -3.12616 0.00000 -0.00004 0.00009 0.00005 -3.12611 D36 0.00951 0.00000 -0.00004 0.00005 0.00001 0.00953 D37 -0.41588 0.00000 -0.00024 0.00013 -0.00011 -0.41600 D38 -2.39849 0.00000 -0.00024 0.00013 -0.00011 -2.39860 D39 1.72289 0.00000 -0.00023 0.00014 -0.00009 1.72279 D40 -0.25972 0.00000 -0.00023 0.00014 -0.00009 -0.25982 D41 -2.59350 0.00000 -0.00024 0.00009 -0.00015 -2.59364 D42 1.70708 0.00000 -0.00024 0.00009 -0.00014 1.70693 D43 1.10396 0.00000 -0.00010 -0.00006 -0.00017 1.10379 D44 -3.07642 0.00000 -0.00009 -0.00002 -0.00011 -3.07653 D45 -1.05413 0.00000 -0.00010 -0.00005 -0.00015 -1.05428 D46 -0.46584 0.00000 0.00025 -0.00004 0.00021 -0.46563 D47 1.43317 0.00000 0.00025 -0.00003 0.00022 1.43338 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000305 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-5.456744D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4054 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5023 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1129 -DE/DX = 0.0 ! ! R14 R(10,15) 1.8414 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1059 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1088 -DE/DX = 0.0 ! ! R17 R(11,16) 1.4328 -DE/DX = 0.0 ! ! R18 R(11,18) 1.107 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6792 -DE/DX = 0.0 ! ! R20 R(15,17) 1.465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2149 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.8736 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.9115 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2978 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.7382 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.962 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3052 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1269 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.5438 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0405 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.2046 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7165 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2311 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9422 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.8266 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9005 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.0538 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0448 -DE/DX = 0.0 ! ! A19 A(3,10,7) 109.9 -DE/DX = 0.0 ! ! A20 A(3,10,15) 113.5125 -DE/DX = 0.0 ! ! A21 A(3,10,19) 112.4028 -DE/DX = 0.0 ! ! A22 A(7,10,15) 108.5863 -DE/DX = 0.0 ! ! A23 A(7,10,19) 104.7547 -DE/DX = 0.0 ! ! A24 A(15,10,19) 107.2465 -DE/DX = 0.0 ! ! A25 A(4,11,14) 113.3231 -DE/DX = 0.0 ! ! A26 A(4,11,16) 108.917 -DE/DX = 0.0 ! ! A27 A(4,11,18) 112.5738 -DE/DX = 0.0 ! ! A28 A(14,11,16) 102.8278 -DE/DX = 0.0 ! ! A29 A(14,11,18) 108.9913 -DE/DX = 0.0 ! ! A30 A(16,11,18) 109.7409 -DE/DX = 0.0 ! ! A31 A(10,15,16) 101.781 -DE/DX = 0.0 ! ! A32 A(10,15,17) 103.24 -DE/DX = 0.0 ! ! A33 A(16,15,17) 109.5521 -DE/DX = 0.0 ! ! A34 A(11,16,15) 119.409 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.2461 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.7437 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.6701 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.1725 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.6237 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7152 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.4602 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2009 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.9705 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -177.2531 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.533 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 2.2433 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8339 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 176.9297 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 177.3821 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -4.8542 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 96.9588 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -141.2276 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -19.2849 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -81.2426 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 40.571 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 162.5137 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.0263 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.848 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -177.7557 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 2.1186 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -161.9219 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) -48.1349 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 73.8131 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 15.8263 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) 129.6133 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -108.4387 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.7586 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.5803 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.116 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.5451 -DE/DX = 0.0 ! ! D37 D(3,10,15,16) -23.8284 -DE/DX = 0.0 ! ! D38 D(3,10,15,17) -137.4236 -DE/DX = 0.0 ! ! D39 D(7,10,15,16) 98.7141 -DE/DX = 0.0 ! ! D40 D(7,10,15,17) -14.8811 -DE/DX = 0.0 ! ! D41 D(19,10,15,16) -148.5964 -DE/DX = 0.0 ! ! D42 D(19,10,15,17) 97.8084 -DE/DX = 0.0 ! ! D43 D(4,11,16,15) 63.2522 -DE/DX = 0.0 ! ! D44 D(14,11,16,15) -176.2657 -DE/DX = 0.0 ! ! D45 D(18,11,16,15) -60.3972 -DE/DX = 0.0 ! ! D46 D(10,15,16,11) -26.6905 -DE/DX = 0.0 ! ! D47 D(17,15,16,11) 82.1143 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.001456 -1.053345 -0.141498 2 6 0 1.710206 -1.555103 0.027629 3 6 0 0.627903 -0.678524 0.215697 4 6 0 0.857413 0.711213 0.211030 5 6 0 2.156056 1.206917 0.037822 6 6 0 3.227472 0.327706 -0.130185 7 1 0 -0.946876 -1.234205 1.547993 8 1 0 3.836037 -1.739198 -0.281375 9 1 0 1.543879 -2.630666 0.021703 10 6 0 -0.733484 -1.217068 0.455846 11 6 0 -0.310091 1.647399 0.342595 12 1 0 2.331403 2.282193 0.031997 13 1 0 4.236252 0.716033 -0.257698 14 1 0 -0.082117 2.682051 0.015691 15 16 0 -2.061545 -0.259366 -0.386702 16 8 0 -1.335205 1.243057 -0.573107 17 8 0 -3.111056 -0.173572 0.631798 18 1 0 -0.717836 1.676239 1.371382 19 1 0 -0.833245 -2.270024 0.132819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395597 0.000000 3 C 2.429369 1.405397 0.000000 4 C 2.799081 2.428390 1.408568 0.000000 5 C 2.419843 2.797792 2.433470 1.400784 0.000000 6 C 1.399469 2.423215 2.808895 2.425012 1.396127 7 H 4.298420 3.078079 2.136288 2.971124 4.227041 8 H 1.089259 2.156045 3.415294 3.888338 3.406437 9 H 2.153859 1.088364 2.165065 3.416904 3.886137 10 C 3.785948 2.503849 1.483603 2.511803 3.794718 11 C 4.300547 3.799582 2.511145 1.502271 2.523646 12 H 3.406594 3.887255 3.420746 2.161638 1.089495 13 H 2.160769 3.408868 3.897316 3.411200 2.157665 14 H 4.846268 4.600657 3.440580 2.192049 2.680658 15 S 5.130741 4.009578 2.787778 3.133628 4.485350 16 O 4.926091 4.179129 2.858055 2.388578 3.544495 17 O 6.223728 5.051556 3.795778 4.087620 5.477319 18 H 4.855158 4.259417 2.948140 2.181537 3.202795 19 H 4.032430 2.644111 2.162105 3.428151 4.586291 6 7 8 9 10 6 C 0.000000 7 H 4.762460 0.000000 8 H 2.159931 5.145664 0.000000 9 H 3.407275 3.237827 2.478016 0.000000 10 C 4.291728 1.112932 4.657965 2.715349 0.000000 11 C 3.805188 3.187808 5.389689 4.673544 2.897802 12 H 2.156215 5.040874 4.305080 4.975589 4.670975 13 H 1.088437 5.824841 2.487748 4.304339 5.379991 14 H 4.064185 4.293346 5.915033 5.555975 3.977580 15 S 5.327678 2.436359 6.081321 4.334621 1.841419 16 O 4.674619 3.284311 5.976680 4.862988 2.733684 17 O 6.403814 2.578378 7.179636 5.298862 2.602439 18 H 4.431557 2.924780 5.927442 5.048408 3.034745 19 H 4.827711 1.757428 4.717577 2.406892 1.105900 11 12 13 14 15 11 C 0.000000 12 H 2.734397 0.000000 13 H 4.679426 2.482989 0.000000 14 H 1.108757 2.446473 4.752713 0.000000 15 S 2.689836 5.092428 6.374190 3.568191 0.000000 16 O 1.432781 3.858752 5.605210 1.996901 1.679164 17 O 3.353353 6.000908 7.454229 4.208163 1.464983 18 H 1.107019 3.385113 5.302725 1.803800 2.939895 19 H 3.957765 5.545074 5.896511 5.010086 2.412751 16 17 18 19 16 O 0.000000 17 O 2.571436 0.000000 18 H 2.085625 3.113886 0.000000 19 H 3.618292 3.135684 4.137675 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 2.997967 -0.931182 -0.162411 2 6 0 1.724864 -1.489828 -0.040693 3 6 0 0.605322 -0.665209 0.163689 4 6 0 0.779400 0.731273 0.223672 5 6 0 2.060204 1.284342 0.097762 6 6 0 3.168611 0.455790 -0.086912 7 1 0 -0.969879 -1.339908 1.439326 8 1 0 3.861564 -1.577177 -0.315303 9 1 0 1.601598 -2.569752 -0.096420 10 6 0 -0.737669 -1.266434 0.353372 11 6 0 -0.426613 1.614562 0.372511 12 1 0 2.192703 2.364849 0.141917 13 1 0 4.163277 0.888362 -0.177551 14 1 0 -0.234129 2.670691 0.095232 15 16 0 -2.087369 -0.325065 -0.473042 16 8 0 -1.418140 1.211264 -0.579901 17 8 0 -3.157666 -0.325124 0.527278 18 1 0 -0.853677 1.582201 1.393324 19 1 0 -0.789611 -2.307245 -0.016803 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255106 0.6885917 0.5673345 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16075 -1.11126 -1.07100 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71641 Alpha occ. eigenvalues -- -0.65332 -0.62094 -0.60932 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45467 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03006 0.04475 Alpha virt. eigenvalues -- 0.08389 0.11188 0.12387 0.13384 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17406 0.17635 0.18299 Alpha virt. eigenvalues -- 0.19065 0.19571 0.19953 0.20470 0.20768 Alpha virt. eigenvalues -- 0.20973 0.21365 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22960 0.23361 0.26548 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16075 -1.11126 -1.07100 -1.00381 -0.98288 1 1 C 1S 0.02882 0.30696 -0.21956 -0.15098 0.36053 2 1PX -0.01699 -0.09889 0.04656 -0.06042 -0.04430 3 1PY 0.00712 0.06950 -0.03946 -0.11449 -0.02415 4 1PZ 0.00255 0.01734 -0.00894 0.00023 0.00383 5 2 C 1S 0.05811 0.32380 -0.18362 0.18947 0.29214 6 1PX -0.02542 0.00043 -0.03879 -0.16876 0.10617 7 1PY 0.02357 0.12510 -0.04904 -0.00470 0.00591 8 1PZ 0.00426 0.00907 -0.00015 0.02323 -0.01416 9 3 C 1S 0.15802 0.36638 -0.05445 0.40559 -0.04528 10 1PX -0.04853 0.09682 -0.08981 -0.10180 0.07738 11 1PY 0.02178 0.06030 0.05207 -0.11167 -0.16548 12 1PZ 0.00246 -0.00854 0.00771 0.01290 -0.02785 13 4 C 1S 0.13614 0.38616 0.06610 -0.01073 -0.39829 14 1PX -0.04638 0.06548 -0.14802 -0.11089 0.00912 15 1PY -0.02673 -0.06333 0.06624 -0.16875 -0.10191 16 1PZ -0.00316 -0.01562 0.00183 0.01146 -0.01945 17 5 C 1S 0.04610 0.33291 -0.10999 -0.30109 -0.25340 18 1PX -0.02294 -0.03504 -0.06221 -0.06709 0.15213 19 1PY -0.01834 -0.11933 0.06336 0.03182 -0.03079 20 1PZ 0.00045 -0.00343 0.00728 0.01175 -0.02354 21 6 C 1S 0.02687 0.30639 -0.20262 -0.33282 0.12036 22 1PX -0.01673 -0.11472 0.04470 0.04997 0.05323 23 1PY -0.00481 -0.04468 0.04223 -0.01897 -0.15163 24 1PZ 0.00146 0.01057 -0.00320 -0.00641 -0.01722 25 7 H 1S 0.09760 0.02876 -0.01008 0.17638 -0.02083 26 8 H 1S 0.00604 0.08676 -0.07203 -0.05849 0.15378 27 9 H 1S 0.01996 0.09407 -0.05956 0.10091 0.12471 28 10 C 1S 0.23192 0.08726 -0.01224 0.44145 -0.02785 29 1PX -0.04991 0.09982 0.01381 0.11243 -0.00170 30 1PY 0.07261 0.02397 0.02893 0.01407 -0.02587 31 1PZ -0.02522 -0.00377 -0.00257 -0.01310 -0.01614 32 11 C 1S 0.16115 0.18107 0.35702 -0.09944 -0.26646 33 1PX -0.04582 0.04946 -0.10908 0.02859 -0.18794 34 1PY -0.07158 -0.04999 -0.06430 -0.03239 0.00293 35 1PZ -0.03868 -0.02531 -0.10943 0.04078 -0.06858 36 12 H 1S 0.01369 0.09940 -0.02195 -0.12625 -0.12386 37 13 H 1S 0.00539 0.08615 -0.06563 -0.13327 0.04946 38 14 H 1S 0.04343 0.06846 0.13035 -0.06315 -0.12685 39 15 S 1S 0.57416 -0.15251 -0.08846 0.02184 0.06609 40 1PX -0.05118 0.11357 0.18567 0.14058 0.07117 41 1PY 0.06733 0.00452 0.12772 -0.09946 0.12193 42 1PZ 0.23574 -0.07904 -0.09888 -0.00696 -0.05454 43 1D 0 -0.00365 -0.00591 -0.01743 -0.00588 -0.01520 44 1D+1 -0.04776 0.02847 0.03678 0.02840 0.00842 45 1D-1 -0.00690 0.00252 0.00420 -0.00692 -0.00313 46 1D+2 0.02412 -0.01125 -0.02690 -0.00096 -0.02387 47 1D-2 0.00737 -0.00014 0.01541 -0.01637 0.01551 48 16 O 1S 0.32452 0.07905 0.59707 -0.20640 0.41898 49 1PX 0.00070 0.07350 0.13742 -0.01271 -0.07839 50 1PY -0.12125 0.02229 -0.00705 -0.02891 -0.08756 51 1PZ 0.09595 0.03306 0.14164 -0.03830 -0.01340 52 17 O 1S 0.47022 -0.24422 -0.33622 -0.18700 -0.13306 53 1PX 0.21760 -0.08185 -0.08829 -0.02089 -0.01675 54 1PY 0.00873 0.00107 0.02105 -0.02018 0.02143 55 1PZ -0.16647 0.07857 0.09285 0.04593 0.01481 56 18 H 1S 0.07074 0.06272 0.13007 -0.02908 -0.11221 57 19 H 1S 0.07888 0.03200 -0.02007 0.19529 0.00351 6 7 8 9 10 O O O O O Eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71641 1 1 C 1S 0.17634 0.28053 0.23753 -0.01768 -0.21940 2 1PX -0.10662 0.14617 0.04371 -0.16227 -0.08420 3 1PY -0.16705 0.07093 -0.06228 -0.24047 0.11834 4 1PZ 0.00230 -0.01267 -0.01122 0.00258 0.01728 5 2 C 1S 0.32380 -0.12603 -0.09551 0.30201 0.15642 6 1PX 0.07453 0.14318 0.21458 0.09923 -0.21975 7 1PY -0.00019 -0.05843 0.04707 -0.17917 0.00725 8 1PZ -0.00821 -0.02001 -0.03031 -0.02775 0.02228 9 3 C 1S 0.03803 -0.19599 -0.10110 -0.27454 0.12797 10 1PX 0.16202 -0.19738 -0.00123 0.07479 0.12841 11 1PY -0.00850 -0.07618 0.25827 -0.21599 -0.11418 12 1PZ -0.01760 0.03067 -0.00463 -0.03356 -0.04564 13 4 C 1S 0.05679 -0.17343 0.25410 -0.09598 -0.17862 14 1PX -0.13363 -0.18471 -0.06768 0.15519 -0.13892 15 1PY 0.02205 0.13585 -0.00429 0.31348 -0.07398 16 1PZ 0.01783 0.03739 0.02035 -0.00035 0.03975 17 5 C 1S -0.28703 -0.14616 -0.15195 0.30060 -0.08856 18 1PX -0.13717 0.12515 -0.20322 -0.07312 0.25778 19 1PY 0.02349 0.02716 -0.04598 0.17446 -0.01066 20 1PZ 0.01765 -0.01254 0.02571 0.01944 -0.02302 21 6 C 1S -0.28157 0.24812 -0.14404 -0.21355 0.20145 22 1PX 0.03765 0.12613 0.02549 -0.12817 0.07094 23 1PY -0.14867 -0.12475 -0.20586 0.14110 0.16126 24 1PZ -0.01416 -0.02348 -0.01596 0.02449 0.00485 25 7 H 1S -0.11918 0.16345 -0.08572 0.03904 -0.18524 26 8 H 1S 0.08698 0.16958 0.14882 0.00057 -0.18705 27 9 H 1S 0.14143 -0.02963 -0.08507 0.23684 0.07994 28 10 C 1S -0.28671 0.31364 -0.14196 0.07445 -0.24169 29 1PX 0.05839 -0.08873 -0.14999 -0.15346 0.05038 30 1PY -0.01343 -0.04468 0.14047 -0.10894 0.12969 31 1PZ 0.02108 0.02319 -0.06152 -0.02971 -0.11074 32 11 C 1S 0.31058 0.33307 -0.01353 0.07127 0.21297 33 1PX -0.00170 -0.02234 0.18105 0.04604 -0.06380 34 1PY 0.03846 0.07001 -0.11174 0.11506 0.06732 35 1PZ 0.00346 0.05456 0.10449 0.03119 0.19303 36 12 H 1S -0.12456 -0.03937 -0.11005 0.23383 -0.02778 37 13 H 1S -0.13970 0.15050 -0.09798 -0.13268 0.17185 38 14 H 1S 0.15129 0.17106 -0.06173 0.10111 0.10232 39 15 S 1S -0.20951 0.00603 0.35366 0.19690 0.25819 40 1PX -0.19608 0.07566 0.12614 0.06251 -0.00119 41 1PY -0.01402 -0.17736 0.06909 -0.03581 0.08578 42 1PZ 0.04182 0.06670 -0.04773 -0.01061 -0.03128 43 1D 0 0.01993 0.00823 -0.01536 -0.00483 -0.00505 44 1D+1 -0.03287 0.02206 0.01751 0.01247 -0.00231 45 1D-1 0.01441 -0.00148 -0.00643 -0.00708 0.01451 46 1D+2 0.02437 0.01440 -0.01969 -0.01308 -0.00417 47 1D-2 0.00108 -0.02689 0.01249 -0.00624 0.01045 48 16 O 1S -0.08163 -0.24104 -0.18901 -0.03718 -0.21664 49 1PX 0.12558 0.14561 -0.12041 -0.04654 -0.07213 50 1PY 0.17251 0.12111 -0.27938 -0.04139 -0.12831 51 1PZ 0.09065 0.11306 -0.06065 -0.01224 0.11145 52 17 O 1S 0.31410 -0.07832 -0.33252 -0.20447 -0.23219 53 1PX -0.00810 0.01852 0.07707 0.05532 0.09312 54 1PY 0.00212 -0.04313 0.02072 -0.01353 0.04740 55 1PZ -0.02554 0.02753 -0.05329 -0.03203 -0.10493 56 18 H 1S 0.13598 0.17826 0.01075 0.03742 0.21805 57 19 H 1S -0.12407 0.16186 -0.12589 0.10701 -0.16385 11 12 13 14 15 O O O O O Eigenvalues -- -0.65332 -0.62094 -0.60932 -0.58625 -0.56340 1 1 C 1S 0.04386 -0.03941 0.01456 0.16545 -0.07916 2 1PX 0.23807 0.04782 -0.18848 0.20292 0.16007 3 1PY -0.16297 -0.14692 -0.20915 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57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.85109 37 13 H 1S 0.00000 0.84914 38 14 H 1S 0.00000 0.00000 0.84542 39 15 S 1S 0.00000 0.00000 0.00000 1.83800 40 1PX 0.00000 0.00000 0.00000 0.00000 0.77483 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.58911 52 17 O 1S 0.00000 1.88507 53 1PX 0.00000 0.00000 1.49436 54 1PY 0.00000 0.00000 0.00000 1.70008 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.62409 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.86160 57 19 H 1S 0.00000 0.81136 Gross orbital populations: 1 1 1 C 1S 1.10525 2 1PX 1.02440 3 1PY 1.00303 4 1PZ 0.97848 5 2 C 1S 1.10880 6 1PX 0.98439 7 1PY 1.07204 8 1PZ 1.04234 9 3 C 1S 1.07995 10 1PX 0.91869 11 1PY 0.94566 12 1PZ 0.96000 13 4 C 1S 1.10263 14 1PX 0.97785 15 1PY 0.98107 16 1PZ 1.03889 17 5 C 1S 1.10612 18 1PX 0.96976 19 1PY 1.06337 20 1PZ 0.98584 21 6 C 1S 1.10529 22 1PX 1.05163 23 1PY 0.99162 24 1PZ 1.01818 25 7 H 1S 0.79084 26 8 H 1S 0.85412 27 9 H 1S 0.84641 28 10 C 1S 1.13563 29 1PX 1.09588 30 1PY 1.17209 31 1PZ 1.20833 32 11 C 1S 1.09790 33 1PX 0.88610 34 1PY 1.04868 35 1PZ 0.98805 36 12 H 1S 0.85109 37 13 H 1S 0.84914 38 14 H 1S 0.84542 39 15 S 1S 1.83800 40 1PX 0.77483 41 1PY 0.76270 42 1PZ 1.04891 43 1D 0 0.08567 44 1D+1 0.07034 45 1D-1 0.03363 46 1D+2 0.06082 47 1D-2 0.10477 48 16 O 1S 1.86898 49 1PX 1.59200 50 1PY 1.50870 51 1PZ 1.58911 52 17 O 1S 1.88507 53 1PX 1.49436 54 1PY 1.70008 55 1PZ 1.62409 56 18 H 1S 0.86160 57 19 H 1S 0.81136 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111162 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207576 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904300 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100438 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125093 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166730 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.790842 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854125 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846410 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611935 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020730 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851093 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849140 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.845418 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.779661 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.558790 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.703598 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861600 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.811360 Mulliken charges: 1 1 C -0.111162 2 C -0.207576 3 C 0.095700 4 C -0.100438 5 C -0.125093 6 C -0.166730 7 H 0.209158 8 H 0.145875 9 H 0.153590 10 C -0.611935 11 C -0.020730 12 H 0.148907 13 H 0.150860 14 H 0.154582 15 S 1.220339 16 O -0.558790 17 O -0.703598 18 H 0.138400 19 H 0.188640 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034713 2 C -0.053985 3 C 0.095700 4 C -0.100438 5 C 0.023814 6 C -0.015870 10 C -0.214137 11 C 0.272252 15 S 1.220339 16 O -0.558790 17 O -0.703598 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9707 Y= -0.9226 Z= -0.8323 Tot= 4.1606 N-N= 3.411030206292D+02 E-N=-6.104234535518D+02 KE=-3.436857062864D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160755 -0.937710 2 O -1.111262 -1.081551 3 O -1.070995 -0.934241 4 O -1.003812 -0.991752 5 O -0.982880 -0.937124 6 O -0.916734 -0.877250 7 O -0.870013 -0.845271 8 O -0.806933 -0.725398 9 O -0.787873 -0.763321 10 O -0.716408 -0.688459 11 O -0.653323 -0.584976 12 O -0.620935 -0.557327 13 O -0.609321 -0.553358 14 O -0.586249 -0.580624 15 O -0.563399 -0.506703 16 O -0.544223 -0.498989 17 O -0.535612 -0.487254 18 O -0.528068 -0.496000 19 O -0.518420 -0.443266 20 O -0.494422 -0.437675 21 O -0.475209 -0.434420 22 O -0.468360 -0.425728 23 O -0.454668 -0.354935 24 O -0.449176 -0.417584 25 O -0.406904 -0.288817 26 O -0.399293 -0.284456 27 O -0.365655 -0.389262 28 O -0.358153 -0.384330 29 O -0.326922 -0.276505 30 V -0.004161 -0.254681 31 V -0.001278 -0.276128 32 V 0.010792 -0.144376 33 V 0.030063 -0.154862 34 V 0.044745 -0.118411 35 V 0.083890 -0.235321 36 V 0.111884 -0.148614 37 V 0.123873 -0.198448 38 V 0.133839 -0.196893 39 V 0.157423 -0.230072 40 V 0.164693 -0.216540 41 V 0.169261 -0.171505 42 V 0.174059 -0.205551 43 V 0.176350 -0.223970 44 V 0.182995 -0.226126 45 V 0.190647 -0.240620 46 V 0.195710 -0.245616 47 V 0.199529 -0.257201 48 V 0.204695 -0.250301 49 V 0.207680 -0.124615 50 V 0.209734 -0.209495 51 V 0.213650 -0.151601 52 V 0.215526 -0.228917 53 V 0.218251 -0.228649 54 V 0.221877 -0.191959 55 V 0.229597 -0.122929 56 V 0.233615 -0.106229 57 V 0.265485 -0.030362 Total kinetic energy from orbitals=-3.436857062864D+01 1|1| IMPERIAL COLLEGE-CHWS-275|FOpt|RPM6|ZDO|C8H8O2S1|KSG115|13-Dec-20 17|0||# opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=full||Title Card Required||0,1|C,3.0014557677,-1.0533445566,-0.14 1497872|C,1.7102062402,-1.555103213,0.0276291666|C,0.6279028301,-0.678 5235225,0.2156966474|C,0.8574131244,0.7112126562,0.2110300913|C,2.1560 558464,1.2069168861,0.0378223807|C,3.22747156,0.3277064106,-0.13018517 28|H,-0.9468760791,-1.2342049384,1.547993452|H,3.8360369641,-1.7391977 263,-0.2813746209|H,1.543878584,-2.6306661024,0.0217030741|C,-0.733484 3314,-1.2170679654,0.4558455116|C,-0.3100908526,1.647398851,0.34259514 61|H,2.3314029078,2.2821932863,0.0319970356|H,4.236252212,0.7160327345 ,-0.2576982482|H,-0.082117431,2.6820507824,0.0156906386|S,-2.061545146 7,-0.2593659379,-0.3867020551|O,-1.3352051865,1.24305725,-0.5731074534 |O,-3.1110558691,-0.1735718834,0.6317979395|H,-0.7178357849,1.67623926 15,1.3713821493|H,-0.8332453556,-2.2700242728,0.1328191896||Version=EM 64W-G09RevD.01|State=1-A|HF=-0.0789678|RMSD=6.716e-009|RMSF=8.764e-006 |Dipole=1.5401055,-0.4386677,-0.3392974|PG=C01 [X(C8H8O2S1)]||@ THERE IS NO SCIENCE WITHOUT FANCY, NOR ART WITHOUT FACTS. -- VLADIMIR NABAKOV Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 13 16:16:57 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\ksg115\Desktop\Y3 Comp Lab\Exercise 3\xylene-so2 opt pm6 product.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,3.0014557677,-1.0533445566,-0.141497872 C,0,1.7102062402,-1.555103213,0.0276291666 C,0,0.6279028301,-0.6785235225,0.2156966474 C,0,0.8574131244,0.7112126562,0.2110300913 C,0,2.1560558464,1.2069168861,0.0378223807 C,0,3.22747156,0.3277064106,-0.1301851728 H,0,-0.9468760791,-1.2342049384,1.547993452 H,0,3.8360369641,-1.7391977263,-0.2813746209 H,0,1.543878584,-2.6306661024,0.0217030741 C,0,-0.7334843314,-1.2170679654,0.4558455116 C,0,-0.3100908526,1.647398851,0.3425951461 H,0,2.3314029078,2.2821932863,0.0319970356 H,0,4.236252212,0.7160327345,-0.2576982482 H,0,-0.082117431,2.6820507824,0.0156906386 S,0,-2.0615451467,-0.2593659379,-0.3867020551 O,0,-1.3352051865,1.24305725,-0.5731074534 O,0,-3.1110558691,-0.1735718834,0.6317979395 H,0,-0.7178357849,1.6762392615,1.3713821493 H,0,-0.8332453556,-2.2700242728,0.1328191896 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3995 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4054 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4086 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4836 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4008 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5023 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3961 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1129 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.8414 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.1059 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1088 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.4328 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.107 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.6792 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.465 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2149 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.8736 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.9115 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2978 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.7382 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.962 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.3052 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.1269 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.5438 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.0405 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.2046 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.7165 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2311 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.9422 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.8266 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9005 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.0538 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.0448 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 109.9 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 113.5125 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 112.4028 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 108.5863 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 104.7547 calculate D2E/DX2 analytically ! ! A24 A(15,10,19) 107.2465 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 113.3231 calculate D2E/DX2 analytically ! ! A26 A(4,11,16) 108.917 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 112.5738 calculate D2E/DX2 analytically ! ! A28 A(14,11,16) 102.8278 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 108.9913 calculate D2E/DX2 analytically ! ! A30 A(16,11,18) 109.7409 calculate D2E/DX2 analytically ! ! A31 A(10,15,16) 101.781 calculate D2E/DX2 analytically ! ! A32 A(10,15,17) 103.24 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 109.5521 calculate D2E/DX2 analytically ! ! A34 A(11,16,15) 119.409 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.2461 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.7437 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.6701 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.1725 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.6237 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.7152 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.4602 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.2009 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.9705 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -177.2531 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.533 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 2.2433 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8339 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 176.9297 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 177.3821 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -4.8542 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 96.9588 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) -141.2276 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -19.2849 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -81.2426 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) 40.571 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 162.5137 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.0263 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.848 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -177.7557 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 2.1186 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -161.9219 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) -48.1349 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 73.8131 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 15.8263 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,16) 129.6133 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -108.4387 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.7586 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -179.5803 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -179.116 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.5451 calculate D2E/DX2 analytically ! ! D37 D(3,10,15,16) -23.8284 calculate D2E/DX2 analytically ! ! D38 D(3,10,15,17) -137.4236 calculate D2E/DX2 analytically ! ! D39 D(7,10,15,16) 98.7141 calculate D2E/DX2 analytically ! ! D40 D(7,10,15,17) -14.8811 calculate D2E/DX2 analytically ! ! D41 D(19,10,15,16) -148.5964 calculate D2E/DX2 analytically ! ! D42 D(19,10,15,17) 97.8084 calculate D2E/DX2 analytically ! ! D43 D(4,11,16,15) 63.2522 calculate D2E/DX2 analytically ! ! D44 D(14,11,16,15) -176.2657 calculate D2E/DX2 analytically ! ! D45 D(18,11,16,15) -60.3972 calculate D2E/DX2 analytically ! ! D46 D(10,15,16,11) -26.6905 calculate D2E/DX2 analytically ! ! D47 D(17,15,16,11) 82.1143 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 3.001456 -1.053345 -0.141498 2 6 0 1.710206 -1.555103 0.027629 3 6 0 0.627903 -0.678524 0.215697 4 6 0 0.857413 0.711213 0.211030 5 6 0 2.156056 1.206917 0.037822 6 6 0 3.227472 0.327706 -0.130185 7 1 0 -0.946876 -1.234205 1.547993 8 1 0 3.836037 -1.739198 -0.281375 9 1 0 1.543879 -2.630666 0.021703 10 6 0 -0.733484 -1.217068 0.455846 11 6 0 -0.310091 1.647399 0.342595 12 1 0 2.331403 2.282193 0.031997 13 1 0 4.236252 0.716033 -0.257698 14 1 0 -0.082117 2.682051 0.015691 15 16 0 -2.061545 -0.259366 -0.386702 16 8 0 -1.335205 1.243057 -0.573107 17 8 0 -3.111056 -0.173572 0.631798 18 1 0 -0.717836 1.676239 1.371382 19 1 0 -0.833245 -2.270024 0.132819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395597 0.000000 3 C 2.429369 1.405397 0.000000 4 C 2.799081 2.428390 1.408568 0.000000 5 C 2.419843 2.797792 2.433470 1.400784 0.000000 6 C 1.399469 2.423215 2.808895 2.425012 1.396127 7 H 4.298420 3.078079 2.136288 2.971124 4.227041 8 H 1.089259 2.156045 3.415294 3.888338 3.406437 9 H 2.153859 1.088364 2.165065 3.416904 3.886137 10 C 3.785948 2.503849 1.483603 2.511803 3.794718 11 C 4.300547 3.799582 2.511145 1.502271 2.523646 12 H 3.406594 3.887255 3.420746 2.161638 1.089495 13 H 2.160769 3.408868 3.897316 3.411200 2.157665 14 H 4.846268 4.600657 3.440580 2.192049 2.680658 15 S 5.130741 4.009578 2.787778 3.133628 4.485350 16 O 4.926091 4.179129 2.858055 2.388578 3.544495 17 O 6.223728 5.051556 3.795778 4.087620 5.477319 18 H 4.855158 4.259417 2.948140 2.181537 3.202795 19 H 4.032430 2.644111 2.162105 3.428151 4.586291 6 7 8 9 10 6 C 0.000000 7 H 4.762460 0.000000 8 H 2.159931 5.145664 0.000000 9 H 3.407275 3.237827 2.478016 0.000000 10 C 4.291728 1.112932 4.657965 2.715349 0.000000 11 C 3.805188 3.187808 5.389689 4.673544 2.897802 12 H 2.156215 5.040874 4.305080 4.975589 4.670975 13 H 1.088437 5.824841 2.487748 4.304339 5.379991 14 H 4.064185 4.293346 5.915033 5.555975 3.977580 15 S 5.327678 2.436359 6.081321 4.334621 1.841419 16 O 4.674619 3.284311 5.976680 4.862988 2.733684 17 O 6.403814 2.578378 7.179636 5.298862 2.602439 18 H 4.431557 2.924780 5.927442 5.048408 3.034745 19 H 4.827711 1.757428 4.717577 2.406892 1.105900 11 12 13 14 15 11 C 0.000000 12 H 2.734397 0.000000 13 H 4.679426 2.482989 0.000000 14 H 1.108757 2.446473 4.752713 0.000000 15 S 2.689836 5.092428 6.374190 3.568191 0.000000 16 O 1.432781 3.858752 5.605210 1.996901 1.679164 17 O 3.353353 6.000908 7.454229 4.208163 1.464983 18 H 1.107019 3.385113 5.302725 1.803800 2.939895 19 H 3.957765 5.545074 5.896511 5.010086 2.412751 16 17 18 19 16 O 0.000000 17 O 2.571436 0.000000 18 H 2.085625 3.113886 0.000000 19 H 3.618292 3.135684 4.137675 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 2.997967 -0.931182 -0.162411 2 6 0 1.724864 -1.489828 -0.040693 3 6 0 0.605322 -0.665209 0.163689 4 6 0 0.779400 0.731273 0.223672 5 6 0 2.060204 1.284342 0.097762 6 6 0 3.168611 0.455790 -0.086912 7 1 0 -0.969879 -1.339908 1.439326 8 1 0 3.861564 -1.577177 -0.315303 9 1 0 1.601598 -2.569752 -0.096420 10 6 0 -0.737669 -1.266434 0.353372 11 6 0 -0.426613 1.614562 0.372511 12 1 0 2.192703 2.364849 0.141917 13 1 0 4.163277 0.888362 -0.177551 14 1 0 -0.234129 2.670691 0.095232 15 16 0 -2.087369 -0.325065 -0.473042 16 8 0 -1.418140 1.211264 -0.579901 17 8 0 -3.157666 -0.325124 0.527278 18 1 0 -0.853677 1.582201 1.393324 19 1 0 -0.789611 -2.307245 -0.016803 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255106 0.6885917 0.5673345 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.665335703159 -1.759679595071 -0.306913174688 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 3.259519744771 -2.815366194639 -0.076899202032 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 1.143892429958 -1.257062600784 0.309327633249 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 1.472852418957 1.381906082535 0.422679697359 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 3.893220511210 2.427054905513 0.184744307051 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 5.987806636889 0.861318916025 -0.164239231233 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -1.832805036481 -2.532058568021 2.719932587039 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 7.297298880713 -2.980432299842 -0.595836933886 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 3.026581544235 -4.856126638427 -0.182207482765 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -1.393993186729 -2.393213450777 0.667775854729 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -0.806182539712 3.051079235157 0.703943663663 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 4.143608814690 4.468916065855 0.268184090617 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 7.867453906821 1.678761311410 -0.335522335705 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -0.442438940529 5.046874435227 0.179962841163 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 -3.944555301438 -0.614283050362 -0.893920626268 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 -2.679897035243 2.288958040813 -1.095853935996 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -5.967123162916 -0.614394777163 0.996410442801 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.613215025542 2.989925994046 2.633001604178 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.492148046649 -4.360061391407 -0.031753693374 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 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 341.1030206292 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\ksg115\Desktop\Y3 Comp Lab\Exercise 3\xylene-so2 opt pm6 product.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) = -0.789677986988E-01 A.U. after 2 cycles NFock= 1 Conv=0.15D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.77D-01 Max=3.08D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.94D-02 Max=4.86D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.04D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.29D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.13D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.13D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.89D-05 Max=8.55D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.44D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.64D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.56D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.77D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.00D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.19D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.01D-09 Max=3.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16075 -1.11126 -1.07100 -1.00381 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71641 Alpha occ. eigenvalues -- -0.65332 -0.62094 -0.60932 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45467 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03006 0.04475 Alpha virt. eigenvalues -- 0.08389 0.11188 0.12387 0.13384 0.15742 Alpha virt. eigenvalues -- 0.16469 0.16926 0.17406 0.17635 0.18299 Alpha virt. eigenvalues -- 0.19065 0.19571 0.19953 0.20470 0.20768 Alpha virt. eigenvalues -- 0.20973 0.21365 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22960 0.23361 0.26548 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16075 -1.11126 -1.07100 -1.00381 -0.98288 1 1 C 1S 0.02882 0.30696 -0.21956 -0.15098 0.36053 2 1PX -0.01699 -0.09889 0.04656 -0.06042 -0.04430 3 1PY 0.00712 0.06950 -0.03946 -0.11449 -0.02415 4 1PZ 0.00255 0.01734 -0.00894 0.00023 0.00383 5 2 C 1S 0.05811 0.32380 -0.18362 0.18947 0.29214 6 1PX -0.02542 0.00043 -0.03879 -0.16876 0.10617 7 1PY 0.02357 0.12510 -0.04904 -0.00470 0.00591 8 1PZ 0.00426 0.00907 -0.00015 0.02323 -0.01416 9 3 C 1S 0.15802 0.36638 -0.05445 0.40559 -0.04528 10 1PX -0.04853 0.09682 -0.08981 -0.10180 0.07738 11 1PY 0.02178 0.06030 0.05207 -0.11167 -0.16548 12 1PZ 0.00246 -0.00854 0.00771 0.01290 -0.02785 13 4 C 1S 0.13614 0.38616 0.06610 -0.01073 -0.39829 14 1PX -0.04638 0.06548 -0.14802 -0.11089 0.00912 15 1PY -0.02673 -0.06333 0.06624 -0.16875 -0.10191 16 1PZ -0.00316 -0.01562 0.00183 0.01146 -0.01945 17 5 C 1S 0.04610 0.33291 -0.10999 -0.30109 -0.25340 18 1PX -0.02294 -0.03504 -0.06221 -0.06709 0.15213 19 1PY -0.01834 -0.11933 0.06336 0.03182 -0.03079 20 1PZ 0.00045 -0.00343 0.00728 0.01175 -0.02354 21 6 C 1S 0.02687 0.30639 -0.20262 -0.33282 0.12036 22 1PX -0.01673 -0.11472 0.04470 0.04997 0.05323 23 1PY -0.00481 -0.04468 0.04223 -0.01897 -0.15163 24 1PZ 0.00146 0.01057 -0.00320 -0.00641 -0.01722 25 7 H 1S 0.09760 0.02876 -0.01008 0.17638 -0.02083 26 8 H 1S 0.00604 0.08676 -0.07203 -0.05849 0.15378 27 9 H 1S 0.01996 0.09407 -0.05956 0.10091 0.12471 28 10 C 1S 0.23192 0.08726 -0.01224 0.44145 -0.02785 29 1PX -0.04991 0.09982 0.01381 0.11243 -0.00170 30 1PY 0.07261 0.02397 0.02893 0.01407 -0.02587 31 1PZ -0.02522 -0.00377 -0.00257 -0.01310 -0.01614 32 11 C 1S 0.16115 0.18107 0.35702 -0.09944 -0.26646 33 1PX -0.04582 0.04946 -0.10908 0.02859 -0.18794 34 1PY -0.07158 -0.04999 -0.06430 -0.03239 0.00293 35 1PZ -0.03868 -0.02531 -0.10943 0.04078 -0.06858 36 12 H 1S 0.01369 0.09940 -0.02195 -0.12625 -0.12386 37 13 H 1S 0.00539 0.08615 -0.06563 -0.13327 0.04946 38 14 H 1S 0.04343 0.06846 0.13035 -0.06315 -0.12685 39 15 S 1S 0.57416 -0.15251 -0.08846 0.02184 0.06609 40 1PX -0.05118 0.11357 0.18567 0.14058 0.07117 41 1PY 0.06733 0.00452 0.12772 -0.09946 0.12193 42 1PZ 0.23574 -0.07904 -0.09888 -0.00696 -0.05454 43 1D 0 -0.00365 -0.00591 -0.01743 -0.00588 -0.01520 44 1D+1 -0.04776 0.02847 0.03678 0.02840 0.00842 45 1D-1 -0.00690 0.00252 0.00420 -0.00692 -0.00313 46 1D+2 0.02412 -0.01125 -0.02690 -0.00096 -0.02387 47 1D-2 0.00737 -0.00014 0.01541 -0.01637 0.01551 48 16 O 1S 0.32452 0.07905 0.59707 -0.20640 0.41898 49 1PX 0.00070 0.07350 0.13742 -0.01271 -0.07839 50 1PY -0.12125 0.02229 -0.00705 -0.02891 -0.08756 51 1PZ 0.09595 0.03306 0.14164 -0.03830 -0.01340 52 17 O 1S 0.47022 -0.24422 -0.33622 -0.18700 -0.13306 53 1PX 0.21760 -0.08185 -0.08829 -0.02089 -0.01675 54 1PY 0.00873 0.00107 0.02105 -0.02018 0.02143 55 1PZ -0.16647 0.07857 0.09285 0.04593 0.01481 56 18 H 1S 0.07074 0.06272 0.13007 -0.02908 -0.11221 57 19 H 1S 0.07888 0.03200 -0.02007 0.19529 0.00351 6 7 8 9 10 O O O O O Eigenvalues -- -0.91673 -0.87001 -0.80693 -0.78787 -0.71641 1 1 C 1S 0.17634 0.28053 0.23753 -0.01768 -0.21940 2 1PX -0.10662 0.14617 0.04371 -0.16227 -0.08420 3 1PY -0.16705 0.07093 -0.06228 -0.24047 0.11834 4 1PZ 0.00230 -0.01267 -0.01122 0.00258 0.01728 5 2 C 1S 0.32380 -0.12603 -0.09551 0.30201 0.15642 6 1PX 0.07453 0.14318 0.21458 0.09923 -0.21975 7 1PY -0.00019 -0.05843 0.04707 -0.17917 0.00725 8 1PZ -0.00821 -0.02001 -0.03031 -0.02775 0.02228 9 3 C 1S 0.03803 -0.19599 -0.10110 -0.27454 0.12797 10 1PX 0.16202 -0.19738 -0.00123 0.07479 0.12841 11 1PY -0.00850 -0.07618 0.25827 -0.21599 -0.11418 12 1PZ -0.01760 0.03067 -0.00463 -0.03356 -0.04564 13 4 C 1S 0.05679 -0.17343 0.25410 -0.09598 -0.17862 14 1PX -0.13363 -0.18471 -0.06768 0.15519 -0.13892 15 1PY 0.02205 0.13585 -0.00429 0.31348 -0.07398 16 1PZ 0.01783 0.03739 0.02035 -0.00035 0.03975 17 5 C 1S -0.28703 -0.14616 -0.15195 0.30060 -0.08856 18 1PX -0.13717 0.12515 -0.20322 -0.07312 0.25778 19 1PY 0.02349 0.02716 -0.04598 0.17446 -0.01066 20 1PZ 0.01765 -0.01254 0.02571 0.01944 -0.02302 21 6 C 1S -0.28157 0.24812 -0.14404 -0.21355 0.20145 22 1PX 0.03765 0.12613 0.02549 -0.12817 0.07094 23 1PY -0.14867 -0.12475 -0.20586 0.14110 0.16126 24 1PZ -0.01416 -0.02348 -0.01596 0.02449 0.00485 25 7 H 1S -0.11918 0.16345 -0.08572 0.03904 -0.18524 26 8 H 1S 0.08698 0.16958 0.14882 0.00057 -0.18705 27 9 H 1S 0.14143 -0.02963 -0.08507 0.23684 0.07994 28 10 C 1S -0.28671 0.31364 -0.14196 0.07445 -0.24169 29 1PX 0.05839 -0.08873 -0.14999 -0.15346 0.05038 30 1PY -0.01343 -0.04468 0.14047 -0.10894 0.12969 31 1PZ 0.02108 0.02319 -0.06152 -0.02971 -0.11074 32 11 C 1S 0.31058 0.33307 -0.01353 0.07127 0.21297 33 1PX -0.00170 -0.02234 0.18105 0.04604 -0.06380 34 1PY 0.03846 0.07001 -0.11174 0.11506 0.06732 35 1PZ 0.00346 0.05456 0.10449 0.03119 0.19303 36 12 H 1S -0.12456 -0.03937 -0.11005 0.23383 -0.02778 37 13 H 1S -0.13970 0.15050 -0.09798 -0.13268 0.17185 38 14 H 1S 0.15129 0.17106 -0.06173 0.10111 0.10232 39 15 S 1S -0.20951 0.00603 0.35366 0.19690 0.25819 40 1PX -0.19608 0.07566 0.12614 0.06251 -0.00119 41 1PY -0.01402 -0.17736 0.06909 -0.03581 0.08578 42 1PZ 0.04182 0.06670 -0.04773 -0.01061 -0.03128 43 1D 0 0.01993 0.00823 -0.01536 -0.00483 -0.00505 44 1D+1 -0.03287 0.02206 0.01751 0.01247 -0.00231 45 1D-1 0.01441 -0.00148 -0.00643 -0.00708 0.01451 46 1D+2 0.02437 0.01440 -0.01969 -0.01308 -0.00417 47 1D-2 0.00108 -0.02689 0.01249 -0.00624 0.01045 48 16 O 1S -0.08163 -0.24104 -0.18901 -0.03718 -0.21664 49 1PX 0.12558 0.14561 -0.12041 -0.04654 -0.07213 50 1PY 0.17251 0.12111 -0.27938 -0.04139 -0.12831 51 1PZ 0.09065 0.11306 -0.06065 -0.01224 0.11145 52 17 O 1S 0.31410 -0.07832 -0.33252 -0.20447 -0.23219 53 1PX -0.00810 0.01852 0.07707 0.05532 0.09312 54 1PY 0.00212 -0.04313 0.02072 -0.01353 0.04740 55 1PZ -0.02554 0.02753 -0.05329 -0.03203 -0.10493 56 18 H 1S 0.13598 0.17826 0.01075 0.03742 0.21805 57 19 H 1S -0.12407 0.16186 -0.12589 0.10701 -0.16385 11 12 13 14 15 O O O O O Eigenvalues -- -0.65332 -0.62094 -0.60932 -0.58625 -0.56340 1 1 C 1S 0.04386 -0.03941 0.01456 0.16545 -0.07916 2 1PX 0.23807 0.04782 -0.18848 0.20292 0.16007 3 1PY -0.16297 -0.14692 -0.20915 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0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.76270 42 1PZ 0.00000 1.04891 43 1D 0 0.00000 0.00000 0.08567 44 1D+1 0.00000 0.00000 0.00000 0.07034 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.03363 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.06082 47 1D-2 0.00000 0.10477 48 16 O 1S 0.00000 0.00000 1.86898 49 1PX 0.00000 0.00000 0.00000 1.59200 50 1PY 0.00000 0.00000 0.00000 0.00000 1.50870 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.58911 52 17 O 1S 0.00000 1.88507 53 1PX 0.00000 0.00000 1.49436 54 1PY 0.00000 0.00000 0.00000 1.70008 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.62409 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.86160 57 19 H 1S 0.00000 0.81136 Gross orbital populations: 1 1 1 C 1S 1.10525 2 1PX 1.02440 3 1PY 1.00303 4 1PZ 0.97848 5 2 C 1S 1.10880 6 1PX 0.98439 7 1PY 1.07204 8 1PZ 1.04234 9 3 C 1S 1.07995 10 1PX 0.91869 11 1PY 0.94566 12 1PZ 0.96000 13 4 C 1S 1.10263 14 1PX 0.97785 15 1PY 0.98107 16 1PZ 1.03889 17 5 C 1S 1.10612 18 1PX 0.96976 19 1PY 1.06337 20 1PZ 0.98584 21 6 C 1S 1.10529 22 1PX 1.05163 23 1PY 0.99162 24 1PZ 1.01818 25 7 H 1S 0.79084 26 8 H 1S 0.85412 27 9 H 1S 0.84641 28 10 C 1S 1.13563 29 1PX 1.09588 30 1PY 1.17209 31 1PZ 1.20833 32 11 C 1S 1.09790 33 1PX 0.88610 34 1PY 1.04868 35 1PZ 0.98805 36 12 H 1S 0.85109 37 13 H 1S 0.84914 38 14 H 1S 0.84542 39 15 S 1S 1.83800 40 1PX 0.77483 41 1PY 0.76270 42 1PZ 1.04891 43 1D 0 0.08567 44 1D+1 0.07034 45 1D-1 0.03363 46 1D+2 0.06082 47 1D-2 0.10477 48 16 O 1S 1.86898 49 1PX 1.59200 50 1PY 1.50870 51 1PZ 1.58911 52 17 O 1S 1.88507 53 1PX 1.49436 54 1PY 1.70008 55 1PZ 1.62409 56 18 H 1S 0.86160 57 19 H 1S 0.81136 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111162 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207576 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904300 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100438 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125093 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166730 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.790842 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854125 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846410 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611935 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020730 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851093 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849140 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.845418 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.779660 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.558790 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.703597 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861600 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.811360 Mulliken charges: 1 1 C -0.111162 2 C -0.207576 3 C 0.095700 4 C -0.100438 5 C -0.125093 6 C -0.166730 7 H 0.209158 8 H 0.145875 9 H 0.153590 10 C -0.611935 11 C -0.020730 12 H 0.148907 13 H 0.150860 14 H 0.154582 15 S 1.220340 16 O -0.558790 17 O -0.703597 18 H 0.138400 19 H 0.188640 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034713 2 C -0.053986 3 C 0.095700 4 C -0.100438 5 C 0.023814 6 C -0.015870 10 C -0.214137 11 C 0.272252 15 S 1.220340 16 O -0.558790 17 O -0.703597 APT charges: 1 1 C -0.104364 2 C -0.271628 3 C 0.210340 4 C -0.146029 5 C -0.105660 6 C -0.263744 7 H 0.207808 8 H 0.181975 9 H 0.180918 10 C -0.820992 11 C 0.101601 12 H 0.173439 13 H 0.194149 14 H 0.129596 15 S 1.587655 16 O -0.760381 17 O -0.817162 18 H 0.108385 19 H 0.214073 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.077611 2 C -0.090710 3 C 0.210340 4 C -0.146029 5 C 0.067779 6 C -0.069595 10 C -0.399112 11 C 0.339582 15 S 1.587655 16 O -0.760381 17 O -0.817162 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9707 Y= -0.9226 Z= -0.8323 Tot= 4.1606 N-N= 3.411030206292D+02 E-N=-6.104234535709D+02 KE=-3.436857062831D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160755 -0.937710 2 O -1.111262 -1.081551 3 O -1.070995 -0.934241 4 O -1.003812 -0.991752 5 O -0.982880 -0.937124 6 O -0.916734 -0.877250 7 O -0.870013 -0.845271 8 O -0.806933 -0.725398 9 O -0.787873 -0.763321 10 O -0.716408 -0.688459 11 O -0.653323 -0.584976 12 O -0.620935 -0.557327 13 O -0.609321 -0.553358 14 O -0.586249 -0.580624 15 O -0.563399 -0.506703 16 O -0.544223 -0.498989 17 O -0.535612 -0.487254 18 O -0.528068 -0.496000 19 O -0.518420 -0.443266 20 O -0.494422 -0.437675 21 O -0.475209 -0.434420 22 O -0.468360 -0.425728 23 O -0.454668 -0.354935 24 O -0.449176 -0.417584 25 O -0.406904 -0.288817 26 O -0.399293 -0.284456 27 O -0.365655 -0.389262 28 O -0.358153 -0.384330 29 O -0.326922 -0.276505 30 V -0.004161 -0.254681 31 V -0.001278 -0.276128 32 V 0.010792 -0.144376 33 V 0.030063 -0.154862 34 V 0.044745 -0.118411 35 V 0.083890 -0.235321 36 V 0.111884 -0.148614 37 V 0.123873 -0.198448 38 V 0.133839 -0.196893 39 V 0.157423 -0.230072 40 V 0.164693 -0.216540 41 V 0.169261 -0.171505 42 V 0.174059 -0.205551 43 V 0.176350 -0.223970 44 V 0.182995 -0.226126 45 V 0.190647 -0.240620 46 V 0.195710 -0.245616 47 V 0.199529 -0.257201 48 V 0.204695 -0.250301 49 V 0.207680 -0.124615 50 V 0.209734 -0.209495 51 V 0.213650 -0.151601 52 V 0.215526 -0.228917 53 V 0.218251 -0.228649 54 V 0.221877 -0.191959 55 V 0.229597 -0.122929 56 V 0.233615 -0.106229 57 V 0.265485 -0.030362 Total kinetic energy from orbitals=-3.436857062831D+01 Exact polarizability: 142.008 3.483 102.852 -8.206 -0.303 38.575 Approx polarizability: 106.383 5.825 95.491 -10.287 -0.279 30.855 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.2981 -1.2603 -0.9248 0.0708 0.3032 0.7657 Low frequencies --- 46.1230 115.6795 147.1054 Diagonal vibrational polarizability: 36.8174686 35.3994550 54.1961314 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 46.1229 115.6795 147.1054 Red. masses -- 5.4260 4.9210 3.6136 Frc consts -- 0.0068 0.0388 0.0461 IR Inten -- 4.5077 3.4666 5.3434 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.11 0.06 -0.05 0.21 0.00 0.04 0.03 2 6 0.03 0.01 -0.05 0.04 -0.02 0.16 0.04 -0.02 0.16 3 6 0.00 -0.02 -0.13 0.02 0.00 -0.06 0.00 -0.06 0.09 4 6 -0.02 -0.02 -0.06 0.02 0.00 -0.14 -0.04 -0.05 0.08 5 6 -0.01 0.00 0.10 0.02 -0.01 -0.20 -0.09 0.01 -0.10 6 6 0.02 0.02 0.19 0.04 -0.03 -0.03 -0.07 0.06 -0.17 7 1 0.06 -0.34 -0.25 0.00 -0.20 -0.19 -0.10 -0.26 -0.12 8 1 0.06 0.04 0.17 0.08 -0.07 0.42 0.03 0.07 0.05 9 1 0.05 0.01 -0.12 0.05 -0.03 0.31 0.10 -0.03 0.28 10 6 0.01 -0.09 -0.25 0.01 -0.01 -0.18 -0.01 -0.09 -0.09 11 6 -0.02 -0.01 -0.14 0.06 0.03 0.01 -0.07 -0.10 0.16 12 1 -0.03 0.00 0.16 0.02 0.00 -0.36 -0.15 0.02 -0.19 13 1 0.02 0.04 0.32 0.04 -0.04 -0.06 -0.11 0.11 -0.36 14 1 -0.01 -0.02 -0.20 0.06 0.03 0.00 -0.09 -0.04 0.39 15 16 -0.09 0.01 0.04 -0.04 0.08 -0.01 0.02 0.02 -0.05 16 8 -0.01 -0.05 -0.15 -0.13 0.12 0.19 0.08 -0.01 -0.04 17 8 0.14 0.12 0.29 -0.03 -0.20 0.00 0.09 0.17 0.02 18 1 -0.05 0.05 -0.15 0.23 0.03 0.08 -0.17 -0.32 0.11 19 1 0.05 -0.01 -0.49 0.02 0.05 -0.36 0.03 -0.03 -0.27 4 5 6 A A A Frequencies -- 236.6985 270.8252 296.5538 Red. masses -- 3.8987 4.8858 5.1592 Frc consts -- 0.1287 0.2111 0.2673 IR Inten -- 13.4623 3.1982 19.9452 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.03 -0.12 -0.09 -0.06 0.08 0.01 -0.02 0.05 2 6 -0.07 0.00 0.13 -0.12 -0.03 -0.10 -0.02 0.04 -0.01 3 6 -0.04 0.05 0.15 -0.05 0.03 -0.05 0.02 0.09 -0.02 4 6 -0.02 0.04 0.14 -0.08 0.03 -0.06 0.11 0.08 0.03 5 6 0.01 -0.01 0.13 -0.08 0.00 -0.10 0.11 0.05 -0.05 6 6 -0.05 -0.04 -0.11 -0.09 -0.06 0.09 0.08 -0.02 -0.03 7 1 -0.14 -0.24 -0.12 -0.04 0.37 0.13 -0.03 0.29 0.00 8 1 -0.13 -0.05 -0.31 -0.08 -0.07 0.20 -0.01 -0.07 0.13 9 1 -0.10 0.00 0.24 -0.17 -0.02 -0.20 -0.07 0.05 -0.03 10 6 -0.02 -0.02 -0.08 -0.01 0.06 0.10 -0.03 0.17 -0.01 11 6 0.02 0.13 -0.09 -0.09 0.00 0.07 -0.03 -0.12 0.13 12 1 0.07 -0.03 0.23 -0.05 0.00 -0.21 0.15 0.04 -0.10 13 1 -0.05 -0.06 -0.29 -0.06 -0.09 0.22 0.10 -0.07 -0.06 14 1 0.11 0.06 -0.31 -0.12 0.06 0.29 -0.19 -0.02 0.46 15 16 0.02 0.05 -0.03 0.12 0.01 -0.08 -0.15 0.06 -0.01 16 8 0.04 0.02 -0.07 -0.04 0.10 -0.04 0.21 -0.13 -0.16 17 8 0.11 -0.21 0.07 0.29 -0.10 0.12 -0.07 -0.19 0.08 18 1 -0.05 0.37 -0.12 -0.13 -0.21 0.06 -0.17 -0.49 0.05 19 1 0.05 0.04 -0.27 -0.07 -0.04 0.41 -0.04 0.14 0.10 7 8 9 A A A Frequencies -- 341.1178 351.3912 431.1368 Red. masses -- 3.8775 4.5252 3.4632 Frc consts -- 0.2658 0.3292 0.3793 IR Inten -- 7.5945 13.1070 39.4211 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.06 0.07 -0.01 0.07 0.08 -0.01 -0.06 -0.07 2 6 -0.16 0.08 -0.07 0.00 -0.02 -0.15 0.00 -0.03 0.08 3 6 -0.06 0.18 0.01 -0.04 -0.11 0.04 0.04 0.05 -0.07 4 6 0.03 0.16 0.05 -0.06 -0.11 0.06 -0.05 0.07 -0.14 5 6 0.07 0.05 -0.10 -0.14 0.00 -0.15 -0.01 -0.01 0.05 6 6 0.00 -0.07 0.01 -0.07 0.07 0.07 -0.04 -0.07 0.03 7 1 0.06 -0.42 -0.12 -0.03 -0.30 0.03 0.23 -0.31 0.00 8 1 -0.15 -0.15 0.19 0.04 0.11 0.19 -0.02 -0.05 -0.17 9 1 -0.29 0.10 -0.20 0.05 -0.01 -0.42 -0.03 -0.04 0.30 10 6 0.03 -0.08 -0.09 -0.03 -0.12 0.05 0.10 -0.02 0.00 11 6 -0.01 0.11 0.07 0.08 0.06 -0.02 -0.13 -0.03 0.01 12 1 0.16 0.05 -0.26 -0.26 0.03 -0.40 0.08 -0.03 0.21 13 1 0.04 -0.17 0.02 -0.08 0.12 0.16 -0.02 -0.07 0.12 14 1 -0.13 0.10 -0.01 0.23 0.01 -0.12 -0.20 0.08 0.41 15 16 0.05 -0.11 0.03 0.06 0.11 0.11 0.09 0.03 0.13 16 8 0.08 -0.11 0.07 0.19 0.00 -0.09 -0.02 0.10 -0.15 17 8 -0.02 0.07 -0.05 -0.08 -0.11 -0.05 -0.08 -0.03 -0.06 18 1 -0.01 0.12 0.07 -0.01 0.23 -0.06 -0.18 -0.41 -0.01 19 1 0.23 0.00 -0.38 -0.11 -0.05 -0.15 0.09 0.06 -0.27 10 11 12 A A A Frequencies -- 445.6495 468.6269 558.3031 Red. masses -- 3.0386 3.5955 4.0350 Frc consts -- 0.3556 0.4652 0.7410 IR Inten -- 9.9210 0.2457 5.8651 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.13 0.14 -0.10 0.14 -0.03 0.09 0.10 2 6 0.04 0.03 -0.02 0.08 -0.01 -0.14 -0.09 0.15 -0.06 3 6 0.06 0.01 0.26 0.10 0.02 0.02 -0.15 -0.01 0.09 4 6 0.02 0.02 0.06 -0.05 0.03 0.22 0.08 -0.04 -0.07 5 6 0.03 -0.03 -0.15 -0.01 -0.08 0.04 0.13 -0.05 0.07 6 6 0.08 -0.04 0.16 -0.01 -0.07 -0.14 0.19 0.07 -0.11 7 1 -0.17 -0.21 -0.05 0.11 0.06 0.00 -0.20 -0.34 0.05 8 1 0.00 -0.02 -0.42 0.19 -0.10 0.43 -0.11 -0.07 0.28 9 1 -0.01 0.04 -0.21 -0.03 0.02 -0.43 -0.04 0.15 -0.26 10 6 0.02 0.00 0.01 0.09 0.06 -0.01 -0.12 -0.15 0.10 11 6 -0.06 -0.04 -0.02 -0.13 0.03 -0.01 0.03 -0.11 -0.06 12 1 0.01 -0.01 -0.49 0.05 -0.08 -0.04 0.08 -0.04 0.24 13 1 0.11 -0.05 0.42 -0.08 0.02 -0.45 0.18 0.02 -0.30 14 1 -0.07 -0.02 0.05 -0.03 0.00 -0.08 0.02 -0.04 0.22 15 16 -0.04 0.01 -0.03 -0.01 0.00 0.02 0.02 -0.01 0.01 16 8 -0.10 0.04 -0.03 -0.11 0.07 -0.08 -0.08 0.13 -0.07 17 8 0.00 0.01 0.01 -0.03 0.01 -0.01 0.02 -0.02 0.00 18 1 -0.08 -0.11 -0.03 -0.27 0.15 -0.07 0.05 -0.36 -0.05 19 1 0.11 0.07 -0.21 0.07 0.07 -0.02 -0.07 -0.09 -0.07 13 14 15 A A A Frequencies -- 578.4808 643.4439 692.2064 Red. masses -- 5.4966 7.7069 4.5216 Frc consts -- 1.0837 1.8800 1.2765 IR Inten -- 5.6321 72.2076 23.6747 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.02 -0.08 0.05 -0.03 0.03 -0.09 0.08 -0.03 2 6 0.08 0.25 0.06 0.00 0.06 -0.05 -0.06 0.02 0.08 3 6 -0.14 0.02 -0.13 0.00 0.02 0.10 -0.08 -0.01 -0.21 4 6 -0.18 0.03 -0.01 -0.05 0.04 -0.16 0.06 -0.06 0.28 5 6 -0.05 -0.28 -0.05 0.00 -0.03 0.05 0.05 -0.04 -0.06 6 6 0.17 -0.06 0.01 0.00 -0.03 -0.05 0.14 0.04 0.05 7 1 -0.04 0.10 0.06 -0.12 -0.20 0.01 0.14 0.22 -0.03 8 1 0.11 -0.15 -0.10 0.04 -0.07 0.17 -0.16 -0.01 -0.18 9 1 0.11 0.22 0.33 -0.05 0.07 -0.15 0.03 0.00 0.30 10 6 -0.09 -0.11 0.04 0.02 -0.01 0.08 -0.08 0.10 -0.11 11 6 -0.09 0.19 0.11 -0.13 -0.11 -0.06 -0.06 -0.14 -0.04 12 1 -0.01 -0.27 0.00 0.06 -0.05 0.32 -0.07 0.00 -0.50 13 1 0.09 0.15 0.20 -0.01 0.01 -0.08 0.16 -0.02 0.03 14 1 -0.09 0.17 0.03 -0.46 -0.12 -0.31 0.07 -0.20 -0.21 15 16 -0.02 0.00 -0.02 0.09 0.25 -0.01 0.10 0.03 0.07 16 8 0.09 -0.02 0.01 -0.13 -0.44 0.12 -0.12 -0.06 -0.03 17 8 0.01 -0.01 0.01 0.07 0.02 -0.05 0.01 0.00 -0.03 18 1 -0.15 0.26 0.07 0.00 -0.09 0.00 -0.21 0.08 -0.10 19 1 -0.11 -0.16 0.24 -0.03 0.09 -0.17 -0.25 0.04 0.05 16 17 18 A A A Frequencies -- 742.8813 798.4019 831.0015 Red. masses -- 4.8007 1.2224 5.2345 Frc consts -- 1.5610 0.4591 2.1298 IR Inten -- 26.7450 50.0079 8.1640 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 0.03 0.02 -0.01 0.06 -0.22 0.17 0.06 2 6 0.01 0.04 -0.01 0.00 0.01 0.05 -0.05 -0.27 0.01 3 6 -0.01 -0.03 0.14 -0.01 0.00 -0.02 0.10 -0.08 0.06 4 6 -0.07 -0.06 -0.14 0.00 0.01 -0.04 -0.07 0.02 -0.08 5 6 -0.08 -0.12 0.03 0.00 0.00 0.05 0.06 -0.15 -0.03 6 6 0.01 0.01 -0.01 -0.01 -0.01 0.06 0.27 0.12 -0.04 7 1 -0.25 0.05 -0.16 0.04 0.15 0.00 0.09 0.19 -0.03 8 1 0.02 0.01 -0.08 -0.06 0.03 -0.54 -0.23 0.13 -0.05 9 1 -0.01 0.06 -0.35 -0.06 0.04 -0.40 0.12 -0.25 -0.28 10 6 -0.20 0.37 -0.16 0.01 -0.05 -0.03 0.11 0.00 -0.05 11 6 0.02 0.00 -0.01 0.01 0.01 -0.02 -0.14 0.19 0.09 12 1 -0.14 -0.11 0.14 -0.03 0.02 -0.34 -0.02 -0.14 0.22 13 1 -0.07 0.15 -0.11 -0.08 0.04 -0.55 0.31 -0.02 -0.02 14 1 0.02 0.02 0.08 -0.07 0.05 0.08 -0.21 0.18 0.04 15 16 0.09 -0.10 0.06 0.00 0.01 0.01 -0.01 0.01 0.00 16 8 0.06 -0.01 0.02 0.01 -0.01 0.01 0.01 -0.03 -0.01 17 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 18 1 0.13 -0.08 0.04 0.05 -0.10 0.01 -0.20 0.20 0.05 19 1 -0.20 0.39 -0.39 -0.01 -0.11 0.18 0.07 -0.05 0.12 19 20 21 A A A Frequencies -- 862.7707 881.2999 902.3464 Red. masses -- 1.7942 2.9482 1.4702 Frc consts -- 0.7869 1.3491 0.7053 IR Inten -- 82.8161 5.0138 11.7192 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.02 -0.09 0.02 0.02 -0.03 0.02 -0.06 2 6 -0.01 -0.01 -0.03 -0.06 0.14 0.06 -0.03 0.01 -0.09 3 6 0.00 0.03 -0.08 0.01 0.10 0.04 0.02 0.00 0.07 4 6 -0.02 -0.03 -0.01 -0.06 -0.07 0.00 -0.02 0.00 -0.02 5 6 -0.02 -0.07 0.03 -0.08 -0.16 -0.04 -0.02 -0.05 0.10 6 6 0.03 0.02 0.05 -0.02 0.01 -0.03 0.01 0.00 0.04 7 1 0.21 -0.51 0.11 0.24 0.27 -0.02 -0.08 0.19 -0.05 8 1 -0.05 0.03 -0.15 -0.18 -0.09 -0.04 0.01 -0.03 0.41 9 1 0.01 -0.02 0.19 -0.23 0.17 -0.21 0.06 -0.03 0.54 10 6 0.05 0.09 0.17 0.22 0.02 -0.06 0.04 -0.01 -0.06 11 6 0.01 -0.02 0.02 0.08 -0.15 -0.02 0.03 0.02 -0.04 12 1 -0.11 -0.04 -0.25 -0.18 -0.15 0.27 -0.11 -0.01 -0.53 13 1 -0.03 0.07 -0.35 -0.03 0.07 0.20 -0.04 0.05 -0.24 14 1 0.08 -0.05 -0.07 0.30 -0.19 -0.10 -0.09 0.07 0.13 15 16 -0.03 -0.01 -0.04 -0.02 0.02 0.00 0.00 0.00 0.01 16 8 0.01 0.00 0.01 0.02 0.02 0.01 0.01 -0.01 0.01 17 8 0.04 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 18 1 0.03 0.07 0.03 0.10 0.00 -0.01 0.09 -0.18 0.00 19 1 0.07 0.29 -0.49 0.42 -0.06 0.17 0.11 -0.07 0.13 22 23 24 A A A Frequencies -- 949.1266 971.5984 984.8530 Red. masses -- 1.5610 1.7184 1.7034 Frc consts -- 0.8285 0.9558 0.9734 IR Inten -- 8.7949 6.7462 0.6983 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.05 -0.01 -0.01 -0.09 -0.02 0.02 -0.14 2 6 0.00 0.02 -0.11 0.02 0.00 0.08 0.01 -0.01 0.08 3 6 0.00 0.01 0.05 0.00 0.01 0.00 0.00 -0.01 -0.02 4 6 -0.01 -0.01 -0.04 -0.01 -0.01 -0.11 0.01 0.00 0.05 5 6 0.02 0.04 -0.08 0.05 0.04 0.09 -0.02 0.00 -0.10 6 6 0.01 0.00 0.09 0.01 0.01 0.00 0.01 -0.01 0.15 7 1 -0.17 0.11 -0.05 -0.01 0.00 0.00 0.07 -0.03 0.02 8 1 -0.03 0.00 -0.24 0.05 -0.05 0.43 0.07 -0.03 0.55 9 1 0.03 -0.02 0.47 -0.07 0.03 -0.35 -0.02 0.02 -0.28 10 6 -0.01 -0.01 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.01 11 6 -0.05 -0.06 0.07 -0.08 -0.08 0.10 0.03 0.02 -0.03 12 1 0.08 0.01 0.38 -0.01 0.06 -0.40 0.04 -0.03 0.40 13 1 -0.03 -0.02 -0.46 0.04 -0.07 -0.03 -0.08 0.06 -0.57 14 1 0.20 -0.16 -0.23 0.24 -0.21 -0.33 -0.07 0.06 0.10 15 16 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 16 8 0.01 0.02 -0.02 0.02 0.03 -0.02 -0.01 -0.01 0.01 17 8 -0.02 0.00 0.01 -0.01 0.00 0.01 0.01 0.00 0.00 18 1 -0.13 0.33 0.02 -0.13 0.46 0.05 0.03 -0.14 -0.02 19 1 0.08 -0.05 0.08 -0.01 -0.01 0.02 -0.04 0.01 -0.02 25 26 27 A A A Frequencies -- 1048.1964 1067.9888 1084.6594 Red. masses -- 1.8463 6.4590 2.4135 Frc consts -- 1.1952 4.3406 1.6730 IR Inten -- 79.4047 150.8173 78.6162 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 0.01 0.03 0.11 0.01 -0.02 -0.03 0.00 2 6 -0.08 0.04 -0.01 -0.11 0.03 0.02 0.03 0.05 -0.01 3 6 0.05 -0.08 0.06 0.08 -0.10 -0.02 -0.02 0.00 0.06 4 6 0.04 0.06 -0.01 0.07 0.11 0.02 -0.02 -0.06 -0.04 5 6 -0.06 0.02 0.00 -0.12 -0.01 0.01 0.04 0.01 0.01 6 6 0.02 -0.07 -0.01 0.03 -0.11 -0.01 -0.03 0.03 0.01 7 1 0.65 0.06 0.12 0.10 -0.11 0.03 0.59 0.06 0.11 8 1 -0.13 -0.15 0.00 -0.19 -0.19 0.00 0.00 0.00 0.01 9 1 0.09 0.02 0.08 0.21 0.00 -0.04 -0.11 0.05 0.07 10 6 0.01 -0.02 -0.03 0.04 -0.01 0.03 0.03 -0.01 -0.03 11 6 -0.06 -0.04 -0.02 -0.03 -0.06 -0.01 0.16 0.10 0.14 12 1 0.15 -0.01 0.02 0.24 -0.06 0.00 -0.08 0.03 -0.01 13 1 -0.03 0.05 0.00 -0.11 0.21 0.03 0.03 -0.11 -0.02 14 1 -0.10 -0.04 -0.15 -0.36 -0.05 -0.34 0.33 0.05 0.23 15 16 -0.05 -0.01 0.03 0.15 0.00 -0.15 0.03 0.00 -0.03 16 8 0.04 0.03 0.02 0.04 0.04 0.01 -0.13 -0.08 -0.09 17 8 0.09 0.00 -0.07 -0.33 0.00 0.29 -0.05 0.00 0.05 18 1 0.09 0.09 0.04 0.29 0.03 0.12 -0.21 0.01 -0.04 19 1 -0.60 0.03 -0.04 -0.21 0.03 -0.10 -0.52 0.04 -0.06 28 29 30 A A A Frequencies -- 1104.0495 1131.3828 1150.4649 Red. masses -- 2.5043 1.3014 1.4232 Frc consts -- 1.7985 0.9815 1.1099 IR Inten -- 7.1127 20.6052 8.3801 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.11 -0.01 -0.01 0.03 0.00 -0.08 0.06 0.01 2 6 0.08 -0.03 -0.03 -0.01 0.01 0.00 0.06 0.04 -0.01 3 6 -0.02 0.11 0.05 0.01 -0.01 0.00 -0.02 0.03 0.01 4 6 -0.07 -0.07 0.02 -0.01 0.02 -0.02 -0.03 0.01 0.01 5 6 0.09 0.00 -0.02 -0.01 0.00 0.00 0.05 -0.08 -0.01 6 6 0.02 0.12 0.01 -0.01 -0.02 0.00 -0.09 -0.03 0.01 7 1 0.50 -0.01 0.11 0.04 -0.03 0.01 0.12 -0.02 0.03 8 1 0.15 0.12 0.00 -0.03 -0.01 0.00 0.27 0.51 0.00 9 1 -0.43 0.02 0.11 0.13 0.00 -0.02 0.40 0.00 -0.04 10 6 -0.04 -0.03 -0.02 0.00 0.00 0.01 -0.01 0.00 -0.01 11 6 -0.12 -0.04 -0.12 -0.03 -0.01 -0.09 -0.01 -0.02 0.00 12 1 -0.39 0.06 0.07 0.18 -0.02 -0.03 0.46 -0.13 -0.06 13 1 0.12 -0.14 -0.02 0.01 -0.05 -0.01 0.08 -0.41 -0.03 14 1 -0.21 0.02 -0.04 0.48 0.01 0.34 -0.07 -0.02 -0.08 15 16 0.02 0.00 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 16 8 0.10 0.04 0.09 0.04 -0.01 0.09 0.01 0.01 0.00 17 8 -0.05 0.00 0.05 -0.02 0.00 0.02 0.00 0.00 0.00 18 1 0.09 -0.10 -0.01 -0.68 -0.01 -0.34 0.15 -0.03 0.07 19 1 -0.33 -0.01 0.03 0.01 0.01 -0.01 -0.03 -0.01 0.03 31 32 33 A A A Frequencies -- 1156.8453 1199.9595 1236.7806 Red. masses -- 1.4209 1.1320 1.2294 Frc consts -- 1.1204 0.9604 1.1080 IR Inten -- 9.1061 54.9167 25.8606 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 -0.01 0.01 0.00 -0.03 -0.05 0.00 2 6 -0.03 -0.09 0.00 0.01 0.01 0.01 0.04 -0.01 -0.01 3 6 0.02 0.07 0.01 0.02 0.00 -0.02 -0.06 0.02 0.02 4 6 0.00 0.09 0.00 -0.01 0.01 0.00 -0.01 -0.04 0.00 5 6 -0.01 -0.07 0.00 0.00 -0.01 0.00 0.07 0.00 -0.01 6 6 0.01 0.02 0.00 0.00 0.00 0.00 -0.03 0.04 0.01 7 1 0.02 -0.08 0.01 -0.37 0.57 -0.02 0.26 0.33 0.09 8 1 0.29 0.37 -0.01 0.04 0.08 0.00 -0.20 -0.28 0.01 9 1 -0.40 -0.04 0.05 -0.20 0.03 0.00 0.37 -0.05 -0.04 10 6 -0.05 -0.03 0.00 0.06 -0.06 0.04 -0.03 -0.02 0.01 11 6 0.04 -0.05 0.01 0.00 -0.01 -0.01 -0.03 0.01 -0.01 12 1 0.32 -0.10 -0.05 0.05 -0.01 -0.01 0.30 -0.02 -0.04 13 1 -0.23 0.59 0.07 0.03 -0.08 -0.01 -0.22 0.50 0.06 14 1 0.15 -0.07 -0.03 -0.01 0.01 0.03 -0.03 0.01 0.02 15 16 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 16 8 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 0.00 -0.02 0.00 0.02 -0.01 0.06 0.00 0.03 19 1 -0.14 -0.05 0.10 -0.34 0.19 -0.56 0.26 0.07 -0.26 34 35 36 A A A Frequencies -- 1245.9274 1265.1450 1268.5966 Red. masses -- 1.2916 1.2162 1.1287 Frc consts -- 1.1813 1.1469 1.0702 IR Inten -- 29.8426 18.3201 26.1505 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.00 -0.04 -0.02 0.00 -0.02 -0.01 0.00 2 6 0.08 -0.01 -0.01 0.02 0.02 0.00 0.01 0.02 0.00 3 6 0.06 0.05 -0.02 -0.01 0.02 0.00 -0.01 -0.01 0.00 4 6 -0.08 0.02 0.02 0.03 -0.02 -0.02 0.01 -0.02 -0.01 5 6 0.01 -0.01 0.00 0.04 -0.03 0.00 0.03 -0.01 0.00 6 6 -0.01 0.05 0.00 -0.04 0.00 0.01 -0.02 0.00 0.00 7 1 -0.31 -0.26 -0.09 -0.18 -0.11 -0.06 -0.10 -0.13 -0.04 8 1 -0.34 -0.42 0.01 -0.05 -0.03 0.00 -0.02 -0.01 0.00 9 1 0.07 -0.01 -0.01 0.17 0.00 -0.03 -0.01 0.02 0.00 10 6 0.02 0.00 0.00 0.05 0.01 -0.01 0.04 0.02 -0.01 11 6 -0.01 -0.01 -0.02 0.05 0.01 0.04 0.04 -0.06 -0.03 12 1 0.29 -0.04 -0.04 -0.13 -0.01 0.00 0.04 -0.02 0.00 13 1 0.00 0.00 0.00 -0.12 0.20 0.02 -0.07 0.12 0.02 14 1 0.27 -0.05 0.05 -0.40 -0.03 -0.47 -0.44 0.17 0.48 15 16 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 16 8 0.00 -0.01 0.00 0.02 0.03 0.02 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 0.27 -0.11 0.10 -0.50 -0.26 -0.21 -0.05 0.67 -0.03 19 1 -0.45 -0.04 0.21 -0.28 -0.01 0.09 -0.14 -0.01 0.10 37 38 39 A A A Frequencies -- 1272.8689 1294.1250 1354.1260 Red. masses -- 1.8487 1.5701 4.1433 Frc consts -- 1.7647 1.5493 4.4762 IR Inten -- 24.4453 39.6197 5.3398 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.02 0.03 0.00 -0.12 0.15 0.02 2 6 0.00 -0.06 0.00 0.05 -0.03 -0.01 0.14 0.09 -0.01 3 6 0.04 0.12 0.00 0.05 0.00 0.00 0.25 0.04 -0.04 4 6 -0.05 0.16 0.01 -0.09 0.03 0.00 0.20 -0.03 -0.02 5 6 -0.02 -0.04 0.00 -0.06 0.01 0.01 0.08 -0.15 -0.02 6 6 0.02 -0.01 0.00 0.01 0.05 0.00 -0.16 -0.09 0.01 7 1 0.05 0.14 0.04 0.19 0.09 0.07 0.05 0.03 0.05 8 1 -0.01 -0.04 0.00 -0.21 -0.28 0.01 -0.34 -0.17 0.03 9 1 0.65 -0.12 -0.09 -0.34 0.01 0.04 -0.44 0.15 0.07 10 6 -0.09 -0.06 0.01 -0.10 -0.02 0.01 -0.20 -0.07 0.02 11 6 0.09 -0.09 0.00 0.12 -0.05 0.02 -0.09 0.06 0.02 12 1 -0.63 0.05 0.08 0.39 -0.04 -0.05 -0.47 -0.08 0.05 13 1 0.05 -0.08 -0.01 0.17 -0.33 -0.04 -0.22 0.09 0.03 14 1 0.03 -0.03 0.08 -0.40 0.02 -0.16 0.07 0.03 0.07 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 8 -0.01 0.00 -0.01 0.00 0.02 0.00 -0.02 -0.01 -0.01 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 18 1 -0.01 0.14 -0.03 -0.27 0.01 -0.13 -0.01 0.09 0.03 19 1 -0.07 0.00 -0.10 0.30 -0.01 -0.08 0.17 -0.05 -0.03 40 41 42 A A A Frequencies -- 1490.2006 1532.3526 1638.8135 Red. masses -- 4.9343 5.0442 10.4088 Frc consts -- 6.4560 6.9784 16.4706 IR Inten -- 14.7092 38.8998 4.0028 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.13 -0.02 -0.01 0.19 0.01 0.06 0.33 0.01 2 6 -0.04 -0.18 -0.01 0.21 -0.07 -0.03 0.13 -0.19 -0.03 3 6 -0.23 0.11 0.04 -0.25 -0.20 0.03 -0.13 0.47 0.05 4 6 0.26 0.04 -0.03 -0.16 0.23 0.03 -0.04 -0.38 -0.02 5 6 -0.03 -0.18 -0.01 0.21 0.02 -0.02 -0.15 0.21 0.03 6 6 -0.19 0.17 0.03 -0.06 -0.18 -0.01 0.16 -0.45 -0.05 7 1 0.01 0.04 0.00 0.08 0.01 0.02 -0.03 0.04 -0.01 8 1 -0.23 -0.47 0.00 -0.20 -0.13 0.02 -0.11 -0.02 0.01 9 1 -0.04 -0.15 0.00 -0.49 0.01 0.06 -0.03 -0.08 0.00 10 6 0.08 0.00 -0.01 0.09 0.06 -0.01 0.01 -0.03 -0.01 11 6 -0.07 0.02 0.01 0.04 -0.06 -0.02 0.00 0.03 0.00 12 1 0.04 -0.16 -0.01 -0.46 0.10 0.06 0.10 0.09 0.00 13 1 0.13 -0.52 -0.05 -0.16 0.15 0.03 -0.06 0.12 0.02 14 1 0.07 -0.01 0.04 0.15 -0.05 -0.03 -0.17 0.03 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.08 0.00 0.08 -0.06 0.03 -0.04 0.00 -0.02 19 1 -0.12 0.01 0.00 0.13 0.03 -0.03 -0.23 0.01 0.04 43 44 45 A A A Frequencies -- 1649.9506 2652.9850 2655.3726 Red. masses -- 10.9574 1.0843 1.0856 Frc consts -- 17.5752 4.4962 4.5101 IR Inten -- 16.7964 67.7515 87.7225 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.23 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.47 -0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.25 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.37 -0.20 0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.47 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.22 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.04 -0.02 -0.03 -0.16 -0.08 0.72 0.07 0.03 -0.31 8 1 -0.01 -0.13 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.14 -0.06 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 -0.03 -0.01 0.01 0.01 -0.04 -0.07 0.00 0.02 0.03 11 6 0.03 0.00 -0.01 -0.01 -0.02 0.03 -0.03 -0.04 0.06 12 1 -0.13 0.04 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 13 1 -0.08 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.12 0.02 -0.01 0.04 0.22 -0.04 0.09 0.52 -0.10 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 -0.07 0.02 0.12 -0.01 -0.30 0.28 -0.01 -0.68 19 1 0.00 0.00 0.02 0.04 0.51 0.15 -0.02 -0.23 -0.07 46 47 48 A A A Frequencies -- 2720.0088 2734.2796 2747.4325 Red. masses -- 1.0458 1.0503 1.0696 Frc consts -- 4.5589 4.6264 4.7569 IR Inten -- 60.5089 89.7787 13.9352 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 0.03 0.01 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 3 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 4 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.00 7 1 0.01 0.00 -0.04 -0.12 -0.03 0.57 0.01 0.00 -0.03 8 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.45 -0.33 -0.08 9 1 0.00 0.00 0.00 0.01 0.12 0.01 0.04 0.34 0.02 10 6 0.00 0.00 0.00 0.01 0.06 -0.02 0.00 0.00 0.00 11 6 0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 -0.06 0.00 0.00 -0.01 0.00 0.07 0.52 0.02 13 1 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.48 -0.21 0.04 14 1 0.15 0.76 -0.19 0.01 0.05 -0.01 0.01 0.03 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.23 -0.03 0.54 -0.02 0.00 0.04 -0.01 0.00 0.02 19 1 0.00 0.06 0.02 -0.04 -0.74 -0.27 0.00 0.05 0.02 49 50 51 A A A Frequencies -- 2752.1064 2757.7929 2766.7613 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7762 4.8024 4.8671 IR Inten -- 64.7532 213.3224 135.8294 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.01 0.01 -0.01 0.00 -0.03 0.03 0.01 2 6 0.01 0.02 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.05 0.00 -0.01 -0.02 0.00 -0.01 -0.03 0.00 6 6 0.01 0.00 0.00 -0.04 -0.02 0.00 -0.04 -0.02 0.00 7 1 -0.01 0.00 0.02 0.01 0.00 -0.03 -0.01 0.00 0.04 8 1 -0.48 0.36 0.09 -0.15 0.11 0.03 0.41 -0.31 -0.07 9 1 -0.04 -0.32 -0.02 0.08 0.71 0.04 -0.06 -0.48 -0.03 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.09 0.69 0.03 0.04 0.31 0.01 0.04 0.35 0.01 13 1 -0.15 -0.07 0.01 0.53 0.23 -0.05 0.54 0.23 -0.05 14 1 0.00 0.03 -0.01 0.00 0.01 0.00 0.01 0.03 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.02 19 1 0.00 -0.04 -0.01 0.00 0.06 0.02 0.00 -0.06 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 744.066522620.916323181.08852 X 0.99998 -0.00026 -0.00617 Y 0.00032 0.99996 0.00942 Z 0.00617 -0.00942 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11641 0.03305 0.02723 Rotational constants (GHZ): 2.42551 0.68859 0.56733 Zero-point vibrational energy 356049.3 (Joules/Mol) 85.09782 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.36 166.44 211.65 340.56 389.66 (Kelvin) 426.67 490.79 505.57 620.31 641.19 674.25 803.27 832.30 925.77 995.93 1068.84 1148.72 1195.62 1241.33 1267.99 1298.27 1365.58 1397.91 1416.98 1508.12 1536.60 1560.58 1588.48 1627.81 1655.26 1664.44 1726.47 1779.45 1792.61 1820.26 1825.23 1831.37 1861.95 1948.28 2144.06 2204.71 2357.88 2373.91 3817.05 3820.48 3913.48 3934.01 3952.94 3959.66 3967.84 3980.75 Zero-point correction= 0.135612 (Hartree/Particle) Thermal correction to Energy= 0.145001 Thermal correction to Enthalpy= 0.145945 Thermal correction to Gibbs Free Energy= 0.100423 Sum of electronic and zero-point Energies= 0.056644 Sum of electronic and thermal Energies= 0.066033 Sum of electronic and thermal Enthalpies= 0.066977 Sum of electronic and thermal Free Energies= 0.021455 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.989 36.541 95.810 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 89.212 30.579 24.338 Vibration 1 0.595 1.979 4.977 Vibration 2 0.608 1.936 3.171 Vibration 3 0.617 1.906 2.709 Vibration 4 0.656 1.785 1.828 Vibration 5 0.675 1.727 1.591 Vibration 6 0.690 1.680 1.436 Vibration 7 0.721 1.593 1.207 Vibration 8 0.728 1.572 1.160 Vibration 9 0.792 1.402 0.855 Vibration 10 0.805 1.370 0.809 Vibration 11 0.826 1.320 0.741 Vibration 12 0.914 1.122 0.527 Vibration 13 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.643981D-46 -46.191127 -106.359001 Total V=0 0.153439D+17 16.185936 37.269495 Vib (Bot) 0.843708D-60 -60.073808 -138.325055 Vib (Bot) 1 0.448362D+01 0.651629 1.500431 Vib (Bot) 2 0.176832D+01 0.247561 0.570030 Vib (Bot) 3 0.137953D+01 0.139732 0.321746 Vib (Bot) 4 0.829638D+00 -0.081111 -0.186765 Vib (Bot) 5 0.713302D+00 -0.146727 -0.337851 Vib (Bot) 6 0.642528D+00 -0.192108 -0.442345 Vib (Bot) 7 0.543958D+00 -0.264435 -0.608883 Vib (Bot) 8 0.524580D+00 -0.280188 -0.645157 Vib (Bot) 9 0.403779D+00 -0.393856 -0.906887 Vib (Bot) 10 0.386158D+00 -0.413234 -0.951508 Vib (Bot) 11 0.360349D+00 -0.443277 -1.020682 Vib (Bot) 12 0.278844D+00 -0.554639 -1.277105 Vib (Bot) 13 0.263818D+00 -0.578695 -1.332494 Vib (V=0) 0.201027D+03 2.303255 5.303441 Vib (V=0) 1 0.501141D+01 0.699960 1.611718 Vib (V=0) 2 0.233765D+01 0.368780 0.849146 Vib (V=0) 3 0.196735D+01 0.293881 0.676687 Vib (V=0) 4 0.146866D+01 0.166921 0.384350 Vib (V=0) 5 0.137109D+01 0.137066 0.315607 Vib (V=0) 6 0.131415D+01 0.118645 0.273191 Vib (V=0) 7 0.123884D+01 0.093017 0.214179 Vib (V=0) 8 0.122470D+01 0.088028 0.202693 Vib (V=0) 9 0.114268D+01 0.057925 0.133377 Vib (V=0) 10 0.113176D+01 0.053754 0.123772 Vib (V=0) 11 0.111632D+01 0.047789 0.110038 Vib (V=0) 12 0.107250D+01 0.030396 0.069990 Vib (V=0) 13 0.106533D+01 0.027485 0.063286 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891593D+06 5.950167 13.700765 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007424 -0.000020799 -0.000001947 2 6 0.000023267 -0.000008514 0.000000196 3 6 -0.000016725 0.000002886 0.000000426 4 6 -0.000018500 -0.000005408 0.000004724 5 6 0.000023733 0.000006309 -0.000000425 6 6 0.000003659 0.000021240 0.000001092 7 1 -0.000005398 -0.000000016 -0.000000546 8 1 0.000003488 0.000000958 0.000001840 9 1 -0.000003185 -0.000001998 -0.000003326 10 6 0.000012731 -0.000008815 0.000002848 11 6 0.000005848 0.000000858 -0.000014914 12 1 -0.000001772 0.000003242 -0.000002017 13 1 0.000002137 -0.000002470 -0.000000681 14 1 -0.000002102 0.000001303 0.000000006 15 16 -0.000015730 0.000008248 0.000009675 16 8 -0.000008019 0.000002922 0.000004810 17 8 0.000011545 0.000000074 -0.000012537 18 1 -0.000004740 0.000001423 0.000008706 19 1 -0.000002813 -0.000001443 0.000002070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023733 RMS 0.000008764 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025221 RMS 0.000005054 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00110 0.00604 0.00682 0.01161 0.01233 Eigenvalues --- 0.01781 0.01823 0.02267 0.02699 0.02777 Eigenvalues --- 0.02997 0.03304 0.03746 0.04167 0.04468 Eigenvalues --- 0.06090 0.07070 0.08310 0.08369 0.08939 Eigenvalues --- 0.09100 0.10927 0.11037 0.11094 0.11840 Eigenvalues --- 0.14166 0.14528 0.15188 0.15632 0.16198 Eigenvalues --- 0.16385 0.19373 0.21234 0.24582 0.25088 Eigenvalues --- 0.25231 0.25795 0.26356 0.26461 0.27383 Eigenvalues --- 0.27934 0.28123 0.33877 0.38441 0.40295 Eigenvalues --- 0.48158 0.49193 0.52698 0.53126 0.53611 Eigenvalues --- 0.68716 Angle between quadratic step and forces= 69.07 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010482 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63730 0.00000 0.00000 -0.00005 -0.00005 2.63724 R2 2.64461 0.00002 0.00000 0.00008 0.00008 2.64469 R3 2.05840 0.00000 0.00000 0.00000 0.00000 2.05841 R4 2.65582 0.00002 0.00000 0.00008 0.00008 2.65590 R5 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R6 2.66181 0.00001 0.00000 -0.00003 -0.00003 2.66178 R7 2.80360 0.00000 0.00000 -0.00001 -0.00001 2.80359 R8 2.64710 0.00003 0.00000 0.00009 0.00009 2.64719 R9 2.83888 0.00001 0.00000 0.00000 0.00000 2.83888 R10 2.63830 0.00000 0.00000 -0.00005 -0.00005 2.63825 R11 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 R12 2.05685 0.00000 0.00000 0.00000 0.00000 2.05685 R13 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 R14 3.47978 0.00001 0.00000 0.00007 0.00007 3.47985 R15 2.08985 0.00000 0.00000 0.00000 0.00000 2.08984 R16 2.09525 0.00000 0.00000 0.00000 0.00000 2.09525 R17 2.70756 0.00000 0.00000 -0.00001 -0.00001 2.70755 R18 2.09196 0.00001 0.00000 0.00005 0.00005 2.09201 R19 3.17316 0.00000 0.00000 -0.00002 -0.00002 3.17314 R20 2.76842 -0.00002 0.00000 -0.00004 -0.00004 2.76838 A1 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A2 2.09219 0.00000 0.00000 0.00005 0.00005 2.09224 A3 2.09285 0.00000 0.00000 -0.00005 -0.00005 2.09280 A4 2.09959 0.00000 0.00000 0.00001 0.00001 2.09960 A5 2.08983 0.00000 0.00000 0.00004 0.00004 2.08987 A6 2.09373 0.00000 0.00000 -0.00005 -0.00005 2.09368 A7 2.08227 0.00000 0.00000 -0.00001 -0.00001 2.08226 A8 2.09661 0.00001 0.00000 -0.00001 -0.00001 2.09660 A9 2.10389 0.00000 0.00000 0.00002 0.00002 2.10391 A10 2.09510 0.00000 0.00000 0.00000 0.00000 2.09510 A11 2.08051 0.00000 0.00000 0.00006 0.00006 2.08057 A12 2.10690 0.00000 0.00000 -0.00006 -0.00006 2.10684 A13 2.09843 0.00000 0.00000 0.00000 0.00000 2.09843 A14 2.09339 0.00000 0.00000 -0.00004 -0.00004 2.09334 A15 2.09137 0.00000 0.00000 0.00004 0.00004 2.09141 A16 2.09266 0.00000 0.00000 0.00000 0.00000 2.09265 A17 2.09533 0.00000 0.00000 -0.00005 -0.00005 2.09528 A18 2.09518 0.00000 0.00000 0.00006 0.00006 2.09523 A19 1.91812 0.00000 0.00000 0.00004 0.00004 1.91816 A20 1.98117 0.00000 0.00000 0.00001 0.00001 1.98117 A21 1.96180 0.00000 0.00000 0.00005 0.00005 1.96184 A22 1.89519 -0.00001 0.00000 -0.00008 -0.00008 1.89511 A23 1.82831 0.00000 0.00000 -0.00002 -0.00002 1.82830 A24 1.87180 0.00000 0.00000 -0.00001 -0.00001 1.87180 A25 1.97786 0.00000 0.00000 0.00001 0.00001 1.97787 A26 1.90096 0.00000 0.00000 0.00009 0.00009 1.90105 A27 1.96478 0.00000 0.00000 -0.00002 -0.00002 1.96476 A28 1.79468 0.00000 0.00000 -0.00002 -0.00002 1.79466 A29 1.90226 0.00000 0.00000 -0.00002 -0.00002 1.90223 A30 1.91534 0.00000 0.00000 -0.00004 -0.00004 1.91530 A31 1.77641 0.00000 0.00000 0.00004 0.00004 1.77646 A32 1.80188 0.00000 0.00000 0.00000 0.00000 1.80188 A33 1.91205 0.00000 0.00000 0.00000 0.00000 1.91205 A34 2.08408 0.00000 0.00000 0.00006 0.00006 2.08414 D1 -0.00430 0.00000 0.00000 -0.00006 -0.00006 -0.00436 D2 -3.13712 0.00000 0.00000 -0.00012 -0.00012 -3.13724 D3 3.13583 0.00000 0.00000 -0.00009 -0.00009 3.13574 D4 0.00301 0.00000 0.00000 -0.00015 -0.00015 0.00286 D5 -0.01089 0.00000 0.00000 0.00001 0.00001 -0.01087 D6 3.13662 0.00000 0.00000 0.00003 0.00003 3.13665 D7 3.13217 0.00000 0.00000 0.00004 0.00004 3.13221 D8 -0.00351 0.00000 0.00000 0.00006 0.00006 -0.00345 D9 0.01694 0.00000 0.00000 0.00006 0.00006 0.01700 D10 -3.09365 0.00000 0.00000 0.00009 0.00009 -3.09356 D11 -3.13344 0.00000 0.00000 0.00012 0.00012 -3.13333 D12 0.03915 0.00000 0.00000 0.00014 0.00014 0.03930 D13 -0.01456 0.00000 0.00000 0.00000 0.00000 -0.01456 D14 3.08801 0.00000 0.00000 0.00004 0.00004 3.08805 D15 3.09590 0.00000 0.00000 -0.00003 -0.00003 3.09587 D16 -0.08472 0.00000 0.00000 0.00002 0.00002 -0.08471 D17 1.69225 0.00000 0.00000 -0.00007 -0.00007 1.69218 D18 -2.46489 0.00000 0.00000 -0.00014 -0.00014 -2.46502 D19 -0.33658 0.00000 0.00000 -0.00010 -0.00010 -0.33669 D20 -1.41795 0.00000 0.00000 -0.00004 -0.00004 -1.41800 D21 0.70810 0.00000 0.00000 -0.00011 -0.00011 0.70799 D22 2.83640 0.00000 0.00000 -0.00008 -0.00008 2.83632 D23 -0.00046 0.00000 0.00000 -0.00005 -0.00005 -0.00051 D24 3.13894 0.00000 0.00000 -0.00008 -0.00008 3.13886 D25 -3.10242 0.00000 0.00000 -0.00010 -0.00010 -3.10252 D26 0.03698 0.00000 0.00000 -0.00013 -0.00013 0.03685 D27 -2.82607 0.00000 0.00000 0.00010 0.00010 -2.82597 D28 -0.84011 0.00000 0.00000 0.00014 0.00014 -0.83997 D29 1.28828 0.00000 0.00000 0.00014 0.00014 1.28842 D30 0.27622 0.00000 0.00000 0.00015 0.00015 0.27637 D31 2.26218 0.00000 0.00000 0.00019 0.00019 2.26237 D32 -1.89261 0.00000 0.00000 0.00019 0.00019 -1.89243 D33 0.01324 0.00000 0.00000 0.00005 0.00005 0.01328 D34 -3.13427 0.00000 0.00000 0.00003 0.00003 -3.13424 D35 -3.12616 0.00000 0.00000 0.00007 0.00007 -3.12609 D36 0.00951 0.00000 0.00000 0.00006 0.00006 0.00957 D37 -0.41588 0.00000 0.00000 0.00001 0.00001 -0.41588 D38 -2.39849 0.00000 0.00000 -0.00001 -0.00001 -2.39850 D39 1.72289 0.00000 0.00000 0.00001 0.00001 1.72290 D40 -0.25972 0.00000 0.00000 -0.00001 -0.00001 -0.25973 D41 -2.59350 0.00000 0.00000 -0.00005 -0.00005 -2.59355 D42 1.70708 0.00000 0.00000 -0.00007 -0.00007 1.70701 D43 1.10396 0.00000 0.00000 -0.00027 -0.00027 1.10369 D44 -3.07642 0.00000 0.00000 -0.00022 -0.00022 -3.07664 D45 -1.05413 0.00000 0.00000 -0.00027 -0.00027 -1.05441 D46 -0.46584 0.00000 0.00000 0.00017 0.00017 -0.46567 D47 1.43317 0.00000 0.00000 0.00019 0.00019 1.43336 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000335 0.001800 YES RMS Displacement 0.000105 0.001200 YES Predicted change in Energy=-7.628712D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4054 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5023 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1129 -DE/DX = 0.0 ! ! R14 R(10,15) 1.8414 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1059 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1088 -DE/DX = 0.0 ! ! R17 R(11,16) 1.4328 -DE/DX = 0.0 ! ! R18 R(11,18) 1.107 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6792 -DE/DX = 0.0 ! ! R20 R(15,17) 1.465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2149 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.8736 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.9115 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2978 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.7382 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.962 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3052 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1269 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.5438 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0405 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.2046 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7165 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2311 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9422 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.8266 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9005 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.0538 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0448 -DE/DX = 0.0 ! ! A19 A(3,10,7) 109.9 -DE/DX = 0.0 ! ! A20 A(3,10,15) 113.5125 -DE/DX = 0.0 ! ! A21 A(3,10,19) 112.4028 -DE/DX = 0.0 ! ! A22 A(7,10,15) 108.5863 -DE/DX = 0.0 ! ! A23 A(7,10,19) 104.7547 -DE/DX = 0.0 ! ! A24 A(15,10,19) 107.2465 -DE/DX = 0.0 ! ! A25 A(4,11,14) 113.3231 -DE/DX = 0.0 ! ! A26 A(4,11,16) 108.917 -DE/DX = 0.0 ! ! A27 A(4,11,18) 112.5738 -DE/DX = 0.0 ! ! A28 A(14,11,16) 102.8278 -DE/DX = 0.0 ! ! A29 A(14,11,18) 108.9913 -DE/DX = 0.0 ! ! A30 A(16,11,18) 109.7409 -DE/DX = 0.0 ! ! A31 A(10,15,16) 101.781 -DE/DX = 0.0 ! ! A32 A(10,15,17) 103.24 -DE/DX = 0.0 ! ! A33 A(16,15,17) 109.5521 -DE/DX = 0.0 ! ! A34 A(11,16,15) 119.409 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.2461 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.7437 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.6701 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.1725 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.6237 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7152 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.4602 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2009 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.9705 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -177.2531 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.533 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 2.2433 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8339 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 176.9297 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 177.3821 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -4.8542 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 96.9588 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -141.2276 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -19.2849 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -81.2426 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 40.571 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 162.5137 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.0263 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.848 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -177.7557 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 2.1186 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -161.9219 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) -48.1349 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 73.8131 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 15.8263 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) 129.6133 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -108.4387 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.7586 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.5803 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.116 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.5451 -DE/DX = 0.0 ! ! D37 D(3,10,15,16) -23.8284 -DE/DX = 0.0 ! ! D38 D(3,10,15,17) -137.4236 -DE/DX = 0.0 ! ! D39 D(7,10,15,16) 98.7141 -DE/DX = 0.0 ! ! D40 D(7,10,15,17) -14.8811 -DE/DX = 0.0 ! ! D41 D(19,10,15,16) -148.5964 -DE/DX = 0.0 ! ! D42 D(19,10,15,17) 97.8084 -DE/DX = 0.0 ! ! D43 D(4,11,16,15) 63.2522 -DE/DX = 0.0 ! ! D44 D(14,11,16,15) -176.2657 -DE/DX = 0.0 ! ! D45 D(18,11,16,15) -60.3972 -DE/DX = 0.0 ! ! D46 D(10,15,16,11) -26.6905 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 13 16:17:02 2017.