Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4120. 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 11-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 3\exo\exo_pm6_min.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.71907 -1.44369 -0.12677 C 0.55921 -0.65241 -0.24393 C 0.66283 0.74109 -0.10002 C 1.91805 1.31978 0.15975 C 3.05966 0.52861 0.27205 C 2.95826 -0.86038 0.12891 H 1.64616 -2.52472 -0.23447 H 2.00001 2.4002 0.27695 H 4.02569 0.9878 0.47264 H 3.84644 -1.48364 0.21932 C -0.72745 -1.3426 -0.54326 H -0.80082 -1.5383 -1.63296 H -0.77054 -2.3328 -0.04766 C -0.51235 1.67903 -0.1706 H -0.33065 2.51664 -0.87765 H -0.74383 2.08996 0.83636 O -1.70752 1.09872 -0.69163 S -2.20186 -0.38563 -0.05977 O -3.62619 -0.95969 -0.71601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4089 estimate D2E/DX2 ! ! R2 R(1,6) 1.3933 estimate D2E/DX2 ! ! R3 R(1,7) 1.0888 estimate D2E/DX2 ! ! R4 R(2,3) 1.4047 estimate D2E/DX2 ! ! R5 R(2,11) 1.4905 estimate D2E/DX2 ! ! R6 R(3,4) 1.4064 estimate D2E/DX2 ! ! R7 R(3,14) 1.5052 estimate D2E/DX2 ! ! R8 R(4,5) 1.3935 estimate D2E/DX2 ! ! R9 R(4,8) 1.0898 estimate D2E/DX2 ! ! R10 R(5,6) 1.4 estimate D2E/DX2 ! ! R11 R(5,9) 1.0883 estimate D2E/DX2 ! ! R12 R(6,10) 1.0888 estimate D2E/DX2 ! ! R13 R(11,12) 1.1096 estimate D2E/DX2 ! ! R14 R(11,13) 1.1081 estimate D2E/DX2 ! ! R15 R(11,18) 1.823 estimate D2E/DX2 ! ! R16 R(14,15) 1.1111 estimate D2E/DX2 ! ! R17 R(14,16) 1.1119 estimate D2E/DX2 ! ! R18 R(14,17) 1.4271 estimate D2E/DX2 ! ! R19 R(17,18) 1.6873 estimate D2E/DX2 ! ! R20 R(18,19) 1.67 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.8178 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.6195 estimate D2E/DX2 ! ! A3 A(6,1,7) 119.5624 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.201 estimate D2E/DX2 ! ! A5 A(1,2,11) 117.8583 estimate D2E/DX2 ! ! A6 A(3,2,11) 122.9304 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.5338 estimate D2E/DX2 ! ! A8 A(2,3,14) 123.7615 estimate D2E/DX2 ! ! A9 A(4,3,14) 116.684 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.8269 estimate D2E/DX2 ! ! A11 A(3,4,8) 119.6631 estimate D2E/DX2 ! ! A12 A(5,4,8) 119.5099 estimate D2E/DX2 ! ! A13 A(4,5,6) 119.7168 estimate D2E/DX2 ! ! A14 A(4,5,9) 120.1668 estimate D2E/DX2 ! ! A15 A(6,5,9) 120.1162 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9033 estimate D2E/DX2 ! ! A17 A(1,6,10) 120.0739 estimate D2E/DX2 ! ! A18 A(5,6,10) 120.0227 estimate D2E/DX2 ! ! A19 A(2,11,12) 109.6327 estimate D2E/DX2 ! ! A20 A(2,11,13) 110.9489 estimate D2E/DX2 ! ! A21 A(2,11,18) 113.6932 estimate D2E/DX2 ! ! A22 A(12,11,13) 106.2041 estimate D2E/DX2 ! ! A23 A(12,11,18) 107.4319 estimate D2E/DX2 ! ! A24 A(13,11,18) 108.6028 estimate D2E/DX2 ! ! A25 A(3,14,15) 111.8331 estimate D2E/DX2 ! ! A26 A(3,14,16) 110.508 estimate D2E/DX2 ! ! A27 A(3,14,17) 114.6817 estimate D2E/DX2 ! ! A28 A(15,14,16) 109.3732 estimate D2E/DX2 ! ! A29 A(15,14,17) 102.1911 estimate D2E/DX2 ! ! A30 A(16,14,17) 107.8522 estimate D2E/DX2 ! ! A31 A(14,17,18) 117.7985 estimate D2E/DX2 ! ! A32 A(11,18,17) 97.2112 estimate D2E/DX2 ! ! A33 A(11,18,19) 113.8992 estimate D2E/DX2 ! ! A34 A(17,18,19) 113.8992 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0134 estimate D2E/DX2 ! ! D2 D(6,1,2,11) 178.883 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.8383 estimate D2E/DX2 ! ! D4 D(7,1,2,11) -1.2921 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0135 estimate D2E/DX2 ! ! D6 D(2,1,6,10) 179.8642 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.8385 estimate D2E/DX2 ! ! D8 D(7,1,6,10) 0.0392 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.1005 estimate D2E/DX2 ! ! D10 D(1,2,3,14) -178.3924 estimate D2E/DX2 ! ! D11 D(11,2,3,4) -178.9097 estimate D2E/DX2 ! ! D12 D(11,2,3,14) 2.7983 estimate D2E/DX2 ! ! D13 D(1,2,11,12) -81.7175 estimate D2E/DX2 ! ! D14 D(1,2,11,13) 35.2718 estimate D2E/DX2 ! ! D15 D(1,2,11,18) 158.0254 estimate D2E/DX2 ! ! D16 D(3,2,11,12) 97.1069 estimate D2E/DX2 ! ! D17 D(3,2,11,13) -145.9038 estimate D2E/DX2 ! ! D18 D(3,2,11,18) -23.1503 estimate D2E/DX2 ! ! D19 D(2,3,4,5) 0.191 estimate D2E/DX2 ! ! D20 D(2,3,4,8) -179.6819 estimate D2E/DX2 ! ! D21 D(14,3,4,5) 178.6017 estimate D2E/DX2 ! ! D22 D(14,3,4,8) -1.2712 estimate D2E/DX2 ! ! D23 D(2,3,14,15) -129.2256 estimate D2E/DX2 ! ! D24 D(2,3,14,16) 108.675 estimate D2E/DX2 ! ! D25 D(2,3,14,17) -13.4731 estimate D2E/DX2 ! ! D26 D(4,3,14,15) 52.4377 estimate D2E/DX2 ! ! D27 D(4,3,14,16) -69.6617 estimate D2E/DX2 ! ! D28 D(4,3,14,17) 168.1901 estimate D2E/DX2 ! ! D29 D(3,4,5,6) -0.1913 estimate D2E/DX2 ! ! D30 D(3,4,5,9) 179.9619 estimate D2E/DX2 ! ! D31 D(8,4,5,6) 179.6818 estimate D2E/DX2 ! ! D32 D(8,4,5,9) -0.165 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.1015 estimate D2E/DX2 ! ! D34 D(4,5,6,10) -179.7762 estimate D2E/DX2 ! ! D35 D(9,5,6,1) 179.9484 estimate D2E/DX2 ! ! D36 D(9,5,6,10) 0.0707 estimate D2E/DX2 ! ! D37 D(2,11,18,17) 45.6078 estimate D2E/DX2 ! ! D38 D(2,11,18,19) 165.7881 estimate D2E/DX2 ! ! D39 D(12,11,18,17) -75.8834 estimate D2E/DX2 ! ! D40 D(12,11,18,19) 44.2969 estimate D2E/DX2 ! ! D41 D(13,11,18,17) 169.6411 estimate D2E/DX2 ! ! D42 D(13,11,18,19) -70.1786 estimate D2E/DX2 ! ! D43 D(3,14,17,18) 48.582 estimate D2E/DX2 ! ! D44 D(15,14,17,18) 169.7819 estimate D2E/DX2 ! ! D45 D(16,14,17,18) -74.9964 estimate D2E/DX2 ! ! D46 D(14,17,18,11) -60.9915 estimate D2E/DX2 ! ! D47 D(14,17,18,19) 178.8282 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 1.719070 -1.443686 -0.126766 2 6 0 0.559212 -0.652411 -0.243931 3 6 0 0.662828 0.741088 -0.100017 4 6 0 1.918051 1.319783 0.159754 5 6 0 3.059656 0.528612 0.272053 6 6 0 2.958259 -0.860380 0.128911 7 1 0 1.646159 -2.524723 -0.234474 8 1 0 2.000012 2.400196 0.276952 9 1 0 4.025693 0.987798 0.472640 10 1 0 3.846439 -1.483635 0.219322 11 6 0 -0.727450 -1.342601 -0.543258 12 1 0 -0.800815 -1.538299 -1.632956 13 1 0 -0.770537 -2.332800 -0.047655 14 6 0 -0.512354 1.679028 -0.170601 15 1 0 -0.330649 2.516637 -0.877646 16 1 0 -0.743828 2.089958 0.836359 17 8 0 -1.707523 1.098718 -0.691633 18 16 0 -2.201862 -0.385630 -0.059769 19 8 0 -3.626188 -0.959692 -0.716008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408941 0.000000 3 C 2.426850 1.404737 0.000000 4 C 2.785399 2.428776 1.406397 0.000000 5 C 2.417889 2.813054 2.434824 1.393494 0.000000 6 C 1.393272 2.436737 2.808222 2.415801 1.400025 7 H 1.088833 2.164970 3.413289 3.874218 3.402558 8 H 3.875222 3.415499 2.163979 1.089837 2.150743 9 H 3.404690 3.901314 3.420185 2.156448 1.088262 10 H 2.155707 3.422192 3.897018 3.403143 2.161237 11 C 2.483776 1.490456 2.543835 3.818532 4.302132 12 H 2.937240 2.136320 3.112516 4.332975 4.775397 13 H 2.644792 2.151851 3.392059 4.540142 4.791688 14 C 3.838296 2.566951 1.505246 2.478923 3.778711 15 H 4.522093 3.352061 2.178136 2.750511 4.094902 16 H 4.413628 3.222658 2.162159 2.852466 4.150028 17 O 4.304002 2.899134 2.469104 3.730753 4.896908 18 S 4.061733 2.780039 3.078565 4.464337 5.350656 19 O 5.399374 4.223133 4.654863 6.058180 6.920392 6 7 8 9 10 6 C 0.000000 7 H 2.150277 0.000000 8 H 3.401692 4.964030 0.000000 9 H 2.161788 4.301162 2.477205 0.000000 10 H 1.088800 2.476091 4.300786 2.490840 0.000000 11 C 3.777406 2.669603 4.703225 5.390285 4.639168 12 H 4.206470 2.986045 5.196549 5.840366 5.003088 13 H 4.012869 2.431492 5.493866 5.856697 4.702002 14 C 4.310853 4.725969 2.651862 4.635238 5.399403 15 H 4.820199 5.453141 2.603581 4.810232 5.886729 16 H 4.786484 5.306034 2.817418 4.908704 5.849945 17 O 5.126488 4.958377 4.046952 5.851291 6.192324 18 S 5.185348 4.406076 5.052717 6.399391 6.153491 19 O 6.639178 5.520764 6.627891 7.984790 7.549140 11 12 13 14 15 11 C 0.000000 12 H 1.109559 0.000000 13 H 1.108139 1.773507 0.000000 14 C 3.052111 3.545826 4.022007 0.000000 15 H 3.893968 4.151392 4.939577 1.111089 0.000000 16 H 3.699469 4.389193 4.510320 1.111941 1.813997 17 O 2.634881 2.943139 3.614964 1.427117 1.985164 18 S 1.823032 2.401353 2.416673 2.670119 3.548734 19 O 2.929017 3.026270 3.238343 4.117799 4.792866 16 17 18 19 16 H 0.000000 17 O 2.060588 0.000000 18 S 3.009559 1.687280 0.000000 19 O 4.474171 2.814057 1.670000 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 -1.731954 -1.526372 0.058377 2 6 0 -0.629601 -0.649590 0.092795 3 6 0 -0.853843 0.735920 0.034767 4 6 0 -2.170332 1.221829 -0.058508 5 6 0 -3.254067 0.346416 -0.090038 6 6 0 -3.032451 -1.034752 -0.032300 7 1 0 -1.565833 -2.601642 0.100283 8 1 0 -2.346424 2.296165 -0.108903 9 1 0 -4.268376 0.734163 -0.161751 10 1 0 -3.875359 -1.723380 -0.060259 11 6 0 0.730871 -1.245722 0.216083 12 1 0 0.938921 -1.482999 1.279821 13 1 0 0.793830 -2.206183 -0.333028 14 6 0 0.247426 1.762049 0.029068 15 1 0 0.082053 2.549943 0.794832 16 1 0 0.334295 2.234695 -0.973664 17 8 0 1.533419 1.258062 0.388067 18 16 0 2.065949 -0.151772 -0.370676 19 8 0 3.593509 -0.636948 0.098435 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4561372 0.6437750 0.5218996 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.272919155266 -2.884424865098 0.110316557960 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 -1.189773619769 -1.227546363398 0.175357903435 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 -1.613528579855 1.390686393971 0.065700518628 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 -4.101333478245 2.308923093091 -0.110563315980 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 -6.149295277012 0.654630535432 -0.170146588800 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 -5.730502792441 -1.955397169615 -0.061038976856 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 -2.958996055955 -4.916390841328 0.189507149648 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -4.434098061376 4.339123485706 -0.205796391472 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 -8.066062185877 1.387367282788 -0.305664317396 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -7.323367488548 -3.256716937560 -0.113873781765 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 C11 Shell 11 SP 6 bf 29 - 32 1.381146045127 -2.354073182207 0.408338520184 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 33 - 33 1.774303652594 -2.802461625232 2.418510382239 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 34 - 34 1.500120626600 -4.169081658205 -0.629331990356 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 C14 Shell 14 SP 6 bf 35 - 38 0.467566696874 3.329790513388 0.054930527885 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 39 - 39 0.155057028812 4.818693381334 1.502013950140 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 0.631725345785 4.222961105043 -1.839958941222 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 O17 Shell 17 SP 6 bf 41 - 44 2.897742297866 2.377392984244 0.733341235172 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 S18 Shell 18 SPD 6 bf 45 - 53 3.904077433950 -0.286807529644 -0.700476442907 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 O19 Shell 19 SP 6 bf 54 - 57 6.790747596920 -1.203656415696 0.186014533322 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.1557821529 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.346536023820E-01 A.U. after 22 cycles NFock= 21 Conv=0.95D-08 -V/T= 0.9990 ********************************************************************** 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 -- -1.13142 -1.10112 -1.04256 -0.99881 -0.98482 Alpha occ. eigenvalues -- -0.91672 -0.87349 -0.82431 -0.79720 -0.71869 Alpha occ. eigenvalues -- -0.65958 -0.62486 -0.60700 -0.59460 -0.58257 Alpha occ. eigenvalues -- -0.55596 -0.54170 -0.53549 -0.51680 -0.49988 Alpha occ. eigenvalues -- -0.48427 -0.46502 -0.45842 -0.42538 -0.39725 Alpha occ. eigenvalues -- -0.38361 -0.37197 -0.36095 -0.32385 Alpha virt. eigenvalues -- -0.03034 -0.00923 -0.00765 0.01191 0.04223 Alpha virt. eigenvalues -- 0.07694 0.09774 0.10946 0.12314 0.14779 Alpha virt. eigenvalues -- 0.15435 0.15824 0.16081 0.16464 0.16586 Alpha virt. eigenvalues -- 0.17169 0.17329 0.17754 0.18141 0.18728 Alpha virt. eigenvalues -- 0.18939 0.19230 0.19704 0.20398 0.20845 Alpha virt. eigenvalues -- 0.20901 0.21124 0.21449 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.13142 -1.10112 -1.04256 -0.99881 -0.98482 1 1 C 1S 0.24121 -0.27488 0.16178 -0.03087 -0.35239 2 1PX 0.02494 0.04718 0.05408 -0.19475 0.03811 3 1PY 0.09475 -0.09629 0.00598 -0.00284 -0.00532 4 1PZ -0.00214 0.00603 0.00265 -0.01131 0.00237 5 2 C 1S 0.36397 -0.16710 0.18473 -0.35483 -0.11112 6 1PX -0.01602 0.14985 0.05513 -0.08951 0.06312 7 1PY 0.05367 -0.00471 -0.12543 -0.00624 0.16410 8 1PZ -0.00411 0.00782 0.00711 -0.00646 -0.00420 9 3 C 1S 0.36290 -0.15793 -0.18422 -0.23671 0.29353 10 1PX 0.00996 0.15471 -0.01128 -0.11183 -0.07335 11 1PY -0.05427 0.06080 -0.14757 0.05915 0.13402 12 1PZ -0.00098 0.00676 0.00484 -0.00574 -0.01444 13 4 C 1S 0.23709 -0.27870 -0.17035 0.12410 0.34944 14 1PX 0.05168 0.01698 -0.05146 -0.16284 0.07785 15 1PY -0.08111 0.10618 -0.01129 -0.05541 0.01959 16 1PZ 0.00501 -0.00230 -0.00243 -0.00707 0.00213 17 5 C 1S 0.19332 -0.31301 -0.05476 0.37190 0.05608 18 1PX 0.08340 -0.09894 -0.02589 0.01516 0.05934 19 1PY -0.02439 0.04304 -0.04170 -0.05579 0.15416 20 1PZ 0.00522 -0.00668 -0.00002 0.00237 -0.00214 21 6 C 1S 0.19538 -0.31200 0.04541 0.31053 -0.26554 22 1PX 0.07238 -0.07896 0.03578 -0.04209 -0.07873 23 1PY 0.04839 -0.07285 -0.03283 0.09689 0.07722 24 1PZ 0.00234 -0.00189 0.00310 -0.00593 -0.00694 25 7 H 1S 0.07342 -0.07861 0.07769 -0.02965 -0.15491 26 8 H 1S 0.07219 -0.08019 -0.08174 0.04149 0.16351 27 9 H 1S 0.05121 -0.09441 -0.02114 0.15245 0.02563 28 10 H 1S 0.05206 -0.09420 0.01788 0.12696 -0.11480 29 11 C 1S 0.24794 0.09207 0.35255 -0.27280 -0.00741 30 1PX -0.03486 0.07670 0.02053 0.13475 0.09479 31 1PY 0.07284 0.04249 0.01892 -0.00831 0.03127 32 1PZ -0.01304 -0.00604 -0.01420 0.00100 -0.00697 33 12 H 1S 0.09698 0.03921 0.15036 -0.10672 -0.00087 34 13 H 1S 0.08702 0.02400 0.15505 -0.11646 -0.01475 35 14 C 1S 0.28426 0.15713 -0.37921 -0.14787 0.12099 36 1PX 0.04009 0.14991 -0.04062 0.11232 -0.19447 37 1PY -0.10294 -0.04869 0.01600 0.02302 0.00248 38 1PZ 0.01242 0.01970 -0.02524 0.00996 -0.03124 39 15 H 1S 0.09556 0.04673 -0.16442 -0.06049 0.06115 40 16 H 1S 0.10526 0.05649 -0.15247 -0.05828 0.06162 41 17 O 1S 0.39787 0.49663 -0.25184 0.30253 -0.32229 42 1PX -0.10493 -0.07615 0.18864 0.07662 0.03526 43 1PY -0.07038 -0.07626 -0.14364 -0.07044 -0.02935 44 1PZ -0.08347 -0.09162 0.02564 -0.03772 0.01808 45 18 S 1S 0.29232 0.31625 0.41271 0.21137 0.22663 46 1PX -0.09289 -0.04719 0.05780 0.13086 0.13181 47 1PY 0.04330 0.07221 -0.13292 0.08167 -0.11252 48 1PZ 0.09351 0.10448 0.10643 0.07348 0.03931 49 1D 0 -0.01576 -0.01619 -0.01801 -0.00911 -0.01109 50 1D+1 -0.00976 -0.00787 0.00197 0.00746 0.01182 51 1D-1 0.00645 0.01015 -0.00389 0.01348 -0.01158 52 1D+2 -0.00004 -0.00438 0.01616 -0.00333 0.02404 53 1D-2 -0.00720 -0.01378 0.00639 -0.02655 -0.00414 54 19 O 1S 0.04573 0.08488 0.29815 0.26118 0.36667 55 1PX -0.04986 -0.06687 -0.15361 -0.09750 -0.12972 56 1PY 0.01586 0.02517 0.03525 0.04384 0.03229 57 1PZ -0.00284 -0.00742 -0.03222 -0.02332 -0.03539 6 7 8 9 10 O O O O O Eigenvalues -- -0.91672 -0.87349 -0.82431 -0.79720 -0.71869 1 1 C 1S 0.28698 -0.09236 0.00994 0.33103 0.15332 2 1PX -0.07172 -0.14133 0.22273 -0.03389 0.23019 3 1PY -0.00550 -0.07581 -0.00709 -0.18111 0.03534 4 1PZ -0.00439 -0.00568 0.01749 0.00189 -0.00119 5 2 C 1S 0.02273 -0.20132 0.13762 -0.23988 0.14521 6 1PX -0.15069 0.19364 0.04127 -0.08614 -0.13728 7 1PY -0.00448 -0.09014 -0.20607 -0.27285 -0.11375 8 1PZ -0.00875 0.01452 0.02666 0.00061 -0.04272 9 3 C 1S 0.07489 -0.16464 -0.22325 -0.15742 -0.17690 10 1PX 0.10032 0.17289 -0.03771 -0.18779 0.14803 11 1PY 0.04176 0.17969 -0.05011 0.28832 -0.08048 12 1PZ 0.00366 0.00059 0.02070 -0.02343 -0.02957 13 4 C 1S -0.23491 -0.14231 0.11327 0.32455 -0.11745 14 1PX 0.14429 -0.10243 -0.21498 0.01750 -0.25249 15 1PY 0.03040 0.03676 0.00451 0.17926 -0.03798 16 1PZ 0.00744 -0.00780 -0.00661 -0.00679 -0.02726 17 5 C 1S -0.26926 0.20845 0.19017 -0.18470 0.20559 18 1PX -0.02117 -0.11837 -0.00128 0.13022 -0.08419 19 1PY -0.13086 -0.13034 0.17832 0.19631 0.14366 20 1PZ 0.00344 -0.00288 -0.00449 0.00055 -0.01525 21 6 C 1S 0.14997 0.27773 -0.22713 -0.08331 -0.22114 22 1PX 0.10674 -0.13447 -0.00401 0.19122 0.08100 23 1PY -0.15209 0.04097 0.10775 -0.21320 0.13826 24 1PZ 0.01091 -0.00939 -0.00215 0.01737 -0.00474 25 7 H 1S 0.12553 -0.00821 0.03021 0.25228 0.06788 26 8 H 1S -0.10153 -0.03073 0.07498 0.24969 -0.04980 27 9 H 1S -0.13587 0.13058 0.12271 -0.11274 0.17512 28 10 H 1S 0.07446 0.16967 -0.13886 -0.04491 -0.19454 29 11 C 1S -0.25504 0.31676 0.15730 0.06474 -0.24856 30 1PX -0.02996 0.08835 -0.17132 0.10499 -0.04725 31 1PY -0.01651 -0.05326 -0.13139 -0.12008 0.14215 32 1PZ 0.00025 0.00123 0.04050 -0.00472 -0.10258 33 12 H 1S -0.11204 0.15540 0.09093 0.05250 -0.19716 34 13 H 1S -0.10377 0.16867 0.11924 0.09754 -0.15937 35 14 C 1S 0.27175 0.35262 0.01138 0.05017 0.19606 36 1PX -0.02473 -0.02218 0.19822 -0.02842 0.02509 37 1PY 0.03809 0.09723 0.08103 0.12431 0.11787 38 1PZ 0.00384 -0.01178 0.07935 -0.01817 -0.12290 39 15 H 1S 0.13504 0.18760 0.04923 0.07157 0.08865 40 16 H 1S 0.12394 0.18067 -0.00833 0.06318 0.19088 41 17 O 1S -0.08987 -0.27862 0.18334 0.01415 -0.22369 42 1PX -0.10343 -0.17832 -0.13907 0.05524 -0.01709 43 1PY 0.12724 0.12349 0.25494 -0.00787 -0.05146 44 1PZ 0.00849 -0.00084 0.07295 -0.01573 -0.16016 45 18 S 1S -0.05008 0.03775 -0.35887 0.11819 0.30372 46 1PX 0.23652 -0.08355 0.11290 -0.01856 0.02904 47 1PY -0.04077 -0.17806 -0.07198 -0.01271 0.06568 48 1PZ -0.02145 -0.02860 -0.04230 0.01480 -0.04499 49 1D 0 -0.00514 -0.00344 0.00058 -0.00015 -0.00545 50 1D+1 0.02495 -0.00390 0.01379 -0.00192 0.00860 51 1D-1 -0.01165 -0.02886 -0.01657 0.00046 0.00354 52 1D+2 0.02867 0.01526 0.01939 -0.01278 0.00483 53 1D-2 -0.02421 0.02875 0.00091 0.00714 -0.01900 54 19 O 1S 0.53981 -0.07337 0.41708 -0.16180 -0.19982 55 1PX -0.08365 -0.00646 0.05661 -0.03279 -0.11039 56 1PY 0.03041 -0.02890 -0.02597 0.00547 0.05431 57 1PZ -0.03533 -0.00158 0.00339 -0.00430 -0.04294 11 12 13 14 15 O O O O O Eigenvalues -- -0.65958 -0.62486 -0.60700 -0.59460 -0.58257 1 1 C 1S -0.04031 -0.07617 0.04984 -0.15146 -0.03425 2 1PX -0.08115 0.16351 0.18327 0.08744 -0.17616 3 1PY 0.24830 0.16978 -0.03453 0.15477 0.19578 4 1PZ -0.01281 -0.00342 0.07642 -0.02980 0.09904 5 2 C 1S -0.07865 -0.00186 0.01511 0.23089 0.07625 6 1PX -0.19538 -0.08753 -0.12117 0.07493 0.10594 7 1PY 0.07917 -0.20783 -0.08125 -0.05881 0.01817 8 1PZ -0.01533 -0.01224 0.12756 -0.05573 0.21987 9 3 C 1S -0.06957 -0.02498 0.08150 -0.12460 -0.17137 10 1PX -0.19768 -0.17441 -0.02799 -0.15353 0.09527 11 1PY -0.14074 0.15378 0.12068 -0.12867 -0.06546 12 1PZ 0.02645 -0.09264 0.19114 -0.02009 0.14259 13 4 C 1S -0.01308 -0.06514 -0.09364 0.13889 0.04401 14 1PX 0.02527 0.21205 0.13464 0.04987 -0.21812 15 1PY -0.25803 -0.10321 0.01991 0.27954 0.09645 16 1PZ 0.02406 -0.01918 0.10249 -0.01679 0.05775 17 5 C 1S -0.05688 0.00572 0.07124 -0.16325 -0.06125 18 1PX 0.29456 0.03818 -0.21931 -0.03739 0.19528 19 1PY -0.08801 -0.25847 -0.07487 -0.06471 0.05055 20 1PZ 0.02507 -0.00419 0.03962 -0.00854 0.06163 21 6 C 1S -0.02930 0.01851 -0.05822 0.15234 0.07559 22 1PX 0.23500 -0.05245 -0.11522 -0.27337 0.17259 23 1PY 0.15594 0.24693 0.09840 -0.14528 -0.03896 24 1PZ 0.00981 -0.01777 0.03055 -0.02639 0.07663 25 7 H 1S -0.18331 -0.12773 0.06942 -0.17637 -0.17502 26 8 H 1S -0.17310 -0.11779 -0.04874 0.26111 0.11660 27 9 H 1S -0.22545 -0.08194 0.15428 -0.07565 -0.14873 28 10 H 1S -0.19590 -0.06785 -0.01166 0.28758 -0.03762 29 11 C 1S 0.03850 0.05902 -0.06162 -0.03273 0.02258 30 1PX 0.25750 -0.09371 0.02503 -0.19318 -0.09874 31 1PY -0.07239 -0.22847 -0.03822 0.12170 0.26718 32 1PZ -0.03408 0.06554 0.13972 -0.19376 0.43511 33 12 H 1S 0.03716 0.08814 0.06683 -0.17895 0.23489 34 13 H 1S 0.07346 0.12547 -0.05012 -0.03548 -0.29802 35 14 C 1S 0.00837 0.06839 0.01464 -0.04468 0.07072 36 1PX 0.22730 -0.14412 -0.21624 0.15317 -0.05334 37 1PY 0.14057 0.25169 0.10334 0.25680 0.17372 38 1PZ 0.12528 -0.27130 0.43388 0.03184 0.05001 39 15 H 1S 0.09664 0.04254 0.27919 0.10735 0.15321 40 16 H 1S -0.02043 0.26095 -0.23523 0.04468 0.05636 41 17 O 1S -0.01562 0.09019 0.11293 0.03024 -0.06299 42 1PX -0.19096 0.40348 0.10892 0.05560 0.08879 43 1PY 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37 38 39 40 36 1PX 0.78523 37 1PY 0.00000 0.98644 38 1PZ 0.00000 0.00000 1.11606 39 15 H 1S 0.00000 0.00000 0.00000 0.83781 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.86672 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 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0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-1 0.02765 52 1D+2 0.00000 0.05593 53 1D-2 0.00000 0.00000 0.10379 54 19 O 1S 0.00000 0.00000 0.00000 1.95369 55 1PX 0.00000 0.00000 0.00000 0.00000 1.20611 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.71142 57 1PZ 0.00000 1.79626 Gross orbital populations: 1 1 1 C 1S 1.10965 2 1PX 0.98325 3 1PY 1.07293 4 1PZ 1.03727 5 2 C 1S 1.07861 6 1PX 0.91306 7 1PY 0.93979 8 1PZ 0.96438 9 3 C 1S 1.10282 10 1PX 0.98098 11 1PY 0.98320 12 1PZ 1.04631 13 4 C 1S 1.10536 14 1PX 0.96815 15 1PY 1.06533 16 1PZ 0.99856 17 5 C 1S 1.10517 18 1PX 1.05352 19 1PY 0.98793 20 1PZ 1.01110 21 6 C 1S 1.10547 22 1PX 1.02239 23 1PY 1.00821 24 1PZ 0.97567 25 7 H 1S 0.84352 26 8 H 1S 0.85086 27 9 H 1S 0.84757 28 10 H 1S 0.85121 29 11 C 1S 1.12953 30 1PX 1.07663 31 1PY 1.16352 32 1PZ 1.21607 33 12 H 1S 0.79346 34 13 H 1S 0.80202 35 14 C 1S 1.09657 36 1PX 0.78523 37 1PY 0.98644 38 1PZ 1.11606 39 15 H 1S 0.83781 40 16 H 1S 0.86672 41 17 O 1S 1.86208 42 1PX 1.41209 43 1PY 1.53377 44 1PZ 1.76762 45 18 S 1S 1.86504 46 1PX 0.81599 47 1PY 0.79284 48 1PZ 1.09086 49 1D 0 0.08185 50 1D+1 0.04067 51 1D-1 0.02765 52 1D+2 0.05593 53 1D-2 0.10379 54 19 O 1S 1.95369 55 1PX 1.20611 56 1PY 1.71142 57 1PZ 1.79626 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.203099 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.895849 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.113310 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137413 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.157722 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.111748 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.843516 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850865 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847568 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851208 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.585751 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.793455 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 0.802020 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 3.984297 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.837813 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.866720 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.575566 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.874606 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.667474 Mulliken charges: 1 1 C -0.203099 2 C 0.104151 3 C -0.113310 4 C -0.137413 5 C -0.157722 6 C -0.111748 7 H 0.156484 8 H 0.149135 9 H 0.152432 10 H 0.148792 11 C -0.585751 12 H 0.206545 13 H 0.197980 14 C 0.015703 15 H 0.162187 16 H 0.133280 17 O -0.575566 18 S 1.125394 19 O -0.667474 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.046616 2 C 0.104151 3 C -0.113310 4 C 0.011722 5 C -0.005290 6 C 0.037045 11 C -0.181227 14 C 0.311170 17 O -0.575566 18 S 1.125394 19 O -0.667474 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8091 Y= 0.1658 Z= -1.6023 Tot= 6.0283 N-N= 3.361557821529D+02 E-N=-6.007762798835D+02 KE=-3.404795392852D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.131420 -1.056786 2 O -1.101122 -0.993343 3 O -1.042559 -0.937826 4 O -0.998810 -0.937389 5 O -0.984820 -0.905640 6 O -0.916715 -0.844187 7 O -0.873490 -0.836128 8 O -0.824314 -0.724477 9 O -0.797196 -0.771521 10 O -0.718690 -0.683809 11 O -0.659576 -0.588200 12 O -0.624859 -0.540200 13 O -0.607003 -0.544006 14 O -0.594599 -0.571082 15 O -0.582567 -0.558215 16 O -0.555963 -0.507767 17 O -0.541703 -0.468071 18 O -0.535493 -0.503543 19 O -0.516804 -0.428855 20 O -0.499881 -0.454613 21 O -0.484268 -0.440189 22 O -0.465024 -0.421634 23 O -0.458424 -0.428060 24 O -0.425383 -0.324850 25 O -0.397250 -0.269743 26 O -0.383613 -0.264102 27 O -0.371972 -0.388351 28 O -0.360948 -0.382344 29 O -0.323853 -0.249046 30 V -0.030338 -0.151138 31 V -0.009226 -0.285263 32 V -0.007649 -0.276219 33 V 0.011909 -0.153205 34 V 0.042234 -0.121117 35 V 0.076941 -0.242166 36 V 0.097741 -0.128811 37 V 0.109461 -0.210066 38 V 0.123137 -0.205776 39 V 0.147789 -0.218269 40 V 0.154352 -0.121830 41 V 0.158238 -0.199890 42 V 0.160808 -0.168336 43 V 0.164642 -0.193805 44 V 0.165860 -0.175105 45 V 0.171692 -0.183217 46 V 0.173288 -0.201532 47 V 0.177543 -0.237577 48 V 0.181406 -0.148371 49 V 0.187279 -0.224980 50 V 0.189390 -0.238330 51 V 0.192299 -0.161992 52 V 0.197042 -0.250092 53 V 0.203982 -0.228440 54 V 0.208448 -0.099327 55 V 0.209013 -0.217076 56 V 0.211244 -0.230297 57 V 0.214492 -0.193965 Total kinetic energy from orbitals=-3.404795392852D+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 -0.000362332 -0.000260414 0.000492550 2 6 -0.003539104 0.002869659 0.000832619 3 6 0.000507296 -0.000211629 0.000779203 4 6 0.000345256 -0.000137507 0.000096870 5 6 -0.000397787 0.000349598 0.000128465 6 6 -0.000576290 -0.000058949 -0.000099396 7 1 0.000027108 -0.000401454 -0.000314446 8 1 0.000136688 0.000223064 -0.000178957 9 1 0.000266769 0.000122097 -0.000047624 10 1 0.000260617 -0.000210070 -0.000112683 11 6 -0.009561696 -0.001554877 -0.010154973 12 1 0.002939143 -0.003479884 -0.002722579 13 1 -0.001837722 -0.000247923 -0.000418640 14 6 -0.001828267 -0.009166093 0.004302199 15 1 -0.001352138 -0.000191201 -0.001372552 16 1 0.000042645 0.000376603 -0.000613795 17 8 -0.007501679 0.009219653 -0.016301308 18 16 -0.092300082 -0.039602341 -0.008645219 19 8 0.114731578 0.042361667 0.034350266 ------------------------------------------------------------------- Cartesian Forces: Max 0.114731578 RMS 0.021792577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.125913370 RMS 0.013252153 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00786 0.01187 0.01429 0.01629 0.02050 Eigenvalues --- 0.02067 0.02083 0.02105 0.02126 0.02132 Eigenvalues --- 0.02149 0.04389 0.04928 0.05539 0.06681 Eigenvalues --- 0.07260 0.10133 0.10924 0.12081 0.12318 Eigenvalues --- 0.15051 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19845 0.21805 0.22000 0.22672 0.23912 Eigenvalues --- 0.24351 0.24706 0.31197 0.32395 0.32485 Eigenvalues --- 0.32598 0.32647 0.32798 0.34831 0.34948 Eigenvalues --- 0.34952 0.35014 0.35822 0.39757 0.39837 Eigenvalues --- 0.40813 0.41174 0.44227 0.45109 0.45827 Eigenvalues --- 0.46527 RFO step: Lambda=-4.74037338D-02 EMin= 7.85915996D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.903 Iteration 1 RMS(Cart)= 0.04236230 RMS(Int)= 0.00731334 Iteration 2 RMS(Cart)= 0.00688222 RMS(Int)= 0.00093816 Iteration 3 RMS(Cart)= 0.00002038 RMS(Int)= 0.00093810 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00093810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66251 -0.00015 0.00000 -0.00056 -0.00057 2.66194 R2 2.63290 -0.00025 0.00000 -0.00019 -0.00015 2.63275 R3 2.05760 0.00043 0.00000 0.00097 0.00097 2.05857 R4 2.65457 0.00000 0.00000 -0.00264 -0.00310 2.65147 R5 2.81655 -0.00227 0.00000 -0.00698 -0.00698 2.80957 R6 2.65771 0.00036 0.00000 0.00040 0.00036 2.65807 R7 2.84450 0.00060 0.00000 -0.00003 -0.00048 2.84402 R8 2.63332 -0.00024 0.00000 -0.00013 -0.00013 2.63320 R9 2.05949 0.00021 0.00000 0.00048 0.00048 2.05998 R10 2.64566 0.00032 0.00000 0.00112 0.00116 2.64683 R11 2.05652 0.00028 0.00000 0.00063 0.00063 2.05715 R12 2.05753 0.00032 0.00000 0.00074 0.00074 2.05827 R13 2.09676 0.00309 0.00000 0.00747 0.00747 2.10423 R14 2.09408 0.00011 0.00000 0.00025 0.00025 2.09433 R15 3.44503 -0.00553 0.00000 -0.01492 -0.01461 3.43042 R16 2.09965 0.00051 0.00000 0.00123 0.00123 2.10089 R17 2.10126 -0.00043 0.00000 -0.00103 -0.00103 2.10023 R18 2.69686 -0.00472 0.00000 -0.00780 -0.00787 2.68899 R19 3.18850 0.00274 0.00000 0.00737 0.00783 3.19633 R20 3.15584 -0.12591 0.00000 -0.25552 -0.25552 2.90032 A1 2.10867 -0.00015 0.00000 -0.00190 -0.00195 2.10672 A2 2.08775 0.00009 0.00000 0.00100 0.00103 2.08878 A3 2.08676 0.00006 0.00000 0.00090 0.00093 2.08769 A4 2.08045 0.00030 0.00000 0.00203 0.00204 2.08249 A5 2.05702 -0.00162 0.00000 0.00012 0.00031 2.05733 A6 2.14554 0.00133 0.00000 -0.00223 -0.00243 2.14311 A7 2.08626 -0.00023 0.00000 0.00033 0.00053 2.08679 A8 2.16005 0.00055 0.00000 -0.00378 -0.00449 2.15555 A9 2.03652 -0.00030 0.00000 0.00374 0.00419 2.04071 A10 2.10883 -0.00001 0.00000 -0.00126 -0.00137 2.10745 A11 2.08851 0.00009 0.00000 0.00102 0.00108 2.08959 A12 2.08584 -0.00008 0.00000 0.00024 0.00030 2.08614 A13 2.08945 0.00000 0.00000 0.00029 0.00025 2.08970 A14 2.09731 0.00001 0.00000 -0.00011 -0.00010 2.09721 A15 2.09642 -0.00001 0.00000 -0.00016 -0.00015 2.09627 A16 2.09271 0.00009 0.00000 0.00051 0.00051 2.09322 A17 2.09568 -0.00009 0.00000 -0.00046 -0.00046 2.09523 A18 2.09479 0.00000 0.00000 -0.00005 -0.00005 2.09474 A19 1.91345 0.00158 0.00000 0.00071 0.00107 1.91452 A20 1.93642 0.00303 0.00000 0.01039 0.00970 1.94612 A21 1.98432 -0.00902 0.00000 -0.02639 -0.02600 1.95833 A22 1.85361 -0.00212 0.00000 -0.00751 -0.00742 1.84619 A23 1.87504 0.00682 0.00000 0.03632 0.03593 1.91097 A24 1.89548 0.00023 0.00000 -0.01162 -0.01145 1.88403 A25 1.95186 -0.00029 0.00000 -0.00263 -0.00233 1.94952 A26 1.92873 0.00067 0.00000 0.00698 0.00679 1.93552 A27 2.00157 0.00194 0.00000 0.00561 0.00531 2.00688 A28 1.90892 0.00009 0.00000 0.00019 0.00017 1.90909 A29 1.78357 -0.00296 0.00000 -0.01234 -0.01229 1.77128 A30 1.88238 0.00029 0.00000 0.00084 0.00092 1.88329 A31 2.05597 -0.01295 0.00000 -0.04829 -0.04719 2.00878 A32 1.69666 0.00683 0.00000 -0.00182 -0.00435 1.69231 A33 1.98792 -0.02241 0.00000 -0.11412 -0.11773 1.87019 A34 1.98792 -0.00988 0.00000 -0.07633 -0.08288 1.90504 D1 0.00023 0.00002 0.00000 0.00187 0.00173 0.00197 D2 3.12210 0.00059 0.00000 -0.00232 -0.00236 3.11974 D3 3.13877 0.00005 0.00000 0.00365 0.00358 -3.14083 D4 -0.02255 0.00062 0.00000 -0.00054 -0.00051 -0.02306 D5 -0.00024 0.00013 0.00000 -0.00101 -0.00096 -0.00120 D6 3.13922 0.00011 0.00000 0.00109 0.00114 3.14036 D7 -3.13877 0.00009 0.00000 -0.00279 -0.00281 -3.14158 D8 0.00068 0.00008 0.00000 -0.00069 -0.00071 -0.00002 D9 -0.00175 -0.00015 0.00000 -0.00065 -0.00052 -0.00228 D10 -3.11354 -0.00067 0.00000 -0.01283 -0.01243 -3.12596 D11 -3.12256 -0.00071 0.00000 0.00373 0.00374 -3.11882 D12 0.04884 -0.00123 0.00000 -0.00845 -0.00817 0.04067 D13 -1.42624 0.00080 0.00000 0.00015 0.00044 -1.42579 D14 0.61561 0.00098 0.00000 -0.00243 -0.00221 0.61340 D15 2.75806 -0.00303 0.00000 -0.02923 -0.02873 2.72934 D16 1.69483 0.00137 0.00000 -0.00416 -0.00374 1.69109 D17 -2.54650 0.00155 0.00000 -0.00674 -0.00639 -2.55289 D18 -0.40405 -0.00246 0.00000 -0.03353 -0.03291 -0.43696 D19 0.00333 0.00014 0.00000 -0.00142 -0.00146 0.00187 D20 -3.13604 -0.00020 0.00000 -0.00453 -0.00451 -3.14055 D21 3.11719 0.00063 0.00000 0.00979 0.00953 3.12672 D22 -0.02219 0.00030 0.00000 0.00668 0.00649 -0.01570 D23 -2.25541 0.00085 0.00000 0.01866 0.01847 -2.23694 D24 1.89674 0.00045 0.00000 0.01530 0.01506 1.91180 D25 -0.23515 -0.00187 0.00000 0.00467 0.00455 -0.23060 D26 0.91521 0.00034 0.00000 0.00685 0.00691 0.92212 D27 -1.21583 -0.00005 0.00000 0.00349 0.00350 -1.21232 D28 2.93547 -0.00237 0.00000 -0.00714 -0.00701 2.92846 D29 -0.00334 0.00001 0.00000 0.00229 0.00224 -0.00110 D30 3.14093 -0.00019 0.00000 -0.00128 -0.00127 3.13966 D31 3.13604 0.00035 0.00000 0.00540 0.00528 3.14132 D32 -0.00288 0.00015 0.00000 0.00182 0.00177 -0.00111 D33 0.00177 -0.00014 0.00000 -0.00107 -0.00102 0.00075 D34 -3.13769 -0.00013 0.00000 -0.00317 -0.00312 -3.14081 D35 3.14069 0.00006 0.00000 0.00251 0.00249 -3.14000 D36 0.00123 0.00007 0.00000 0.00041 0.00039 0.00162 D37 0.79601 0.01050 0.00000 0.07281 0.07145 0.86745 D38 2.89355 -0.00607 0.00000 -0.06337 -0.06164 2.83191 D39 -1.32441 0.00942 0.00000 0.06304 0.06179 -1.26262 D40 0.77313 -0.00715 0.00000 -0.07314 -0.07130 0.70183 D41 2.96080 0.00828 0.00000 0.05896 0.05789 3.01869 D42 -1.22485 -0.00829 0.00000 -0.07722 -0.07520 -1.30004 D43 0.84792 0.00196 0.00000 0.02436 0.02380 0.87171 D44 2.96325 0.00066 0.00000 0.01588 0.01554 2.97880 D45 -1.30893 -0.00048 0.00000 0.01077 0.01050 -1.29843 D46 -1.06450 -0.00953 0.00000 -0.06372 -0.06247 -1.12697 D47 3.12114 0.01659 0.00000 0.10125 0.09928 -3.06276 Item Value Threshold Converged? Maximum Force 0.125913 0.000450 NO RMS Force 0.013252 0.000300 NO Maximum Displacement 0.423448 0.001800 NO RMS Displacement 0.046945 0.001200 NO Predicted change in Energy=-2.647309D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.704265 -1.447338 -0.129226 2 6 0 0.545605 -0.653883 -0.239703 3 6 0 0.649344 0.737694 -0.093317 4 6 0 1.905186 1.316807 0.163561 5 6 0 3.046313 0.524509 0.271877 6 6 0 2.943956 -0.864640 0.124976 7 1 0 1.630588 -2.528267 -0.242564 8 1 0 1.988632 2.397583 0.278725 9 1 0 4.013775 0.982955 0.469083 10 1 0 3.832776 -1.488494 0.209463 11 6 0 -0.739600 -1.338337 -0.540082 12 1 0 -0.816357 -1.529043 -1.634454 13 1 0 -0.792408 -2.334012 -0.056228 14 6 0 -0.528125 1.671557 -0.173741 15 1 0 -0.347849 2.499300 -0.893679 16 1 0 -0.765808 2.096768 0.825207 17 8 0 -1.718406 1.094277 -0.697933 18 16 0 -2.175605 -0.372894 0.008670 19 8 0 -3.402109 -0.926578 -0.729357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408640 0.000000 3 C 2.426626 1.403096 0.000000 4 C 2.786860 2.427900 1.406590 0.000000 5 C 2.418710 2.811380 2.433983 1.393427 0.000000 6 C 1.393194 2.435055 2.807199 2.416452 1.400640 7 H 1.089348 2.165758 3.413446 3.876200 3.404168 8 H 3.876946 3.415046 2.165026 1.090093 2.151080 9 H 3.405604 3.899976 3.419918 2.156605 1.088598 10 H 2.155682 3.421084 3.896386 3.404030 2.162082 11 C 2.480556 1.486761 2.537454 3.813108 4.296814 12 H 2.936992 2.136862 3.108293 4.328801 4.771938 13 H 2.650451 2.155638 3.393435 4.544645 4.797350 14 C 3.835759 2.562210 1.504992 2.482060 3.780330 15 H 4.513481 3.341932 2.176748 2.755398 4.096176 16 H 4.424126 3.227990 2.166431 2.860127 4.160582 17 O 4.300920 2.896858 2.469606 3.731235 4.895683 18 S 4.028254 2.746931 3.037128 4.419495 5.305001 19 O 5.167823 3.987301 4.425904 5.830734 6.685078 6 7 8 9 10 6 C 0.000000 7 H 2.151202 0.000000 8 H 3.402702 4.966279 0.000000 9 H 2.162529 4.302871 2.477622 0.000000 10 H 1.089189 2.476911 4.302006 2.491631 0.000000 11 C 3.772966 2.668752 4.697956 5.385293 4.635837 12 H 4.204400 2.987197 5.191013 5.836539 5.001611 13 H 4.018992 2.437902 5.498579 5.863243 4.709333 14 C 4.310089 4.722636 2.658177 4.638560 5.399094 15 H 4.815572 5.441929 2.616109 4.814581 5.881926 16 H 4.798188 5.317310 2.824194 4.920550 5.863464 17 O 5.123685 4.954387 4.049024 5.850830 6.189483 18 S 5.144438 4.381307 5.008926 6.352852 6.114370 19 O 6.403612 5.303811 6.412984 7.750994 7.317150 11 12 13 14 15 11 C 0.000000 12 H 1.113513 0.000000 13 H 1.108274 1.771820 0.000000 14 C 3.039472 3.529958 4.015998 0.000000 15 H 3.873752 4.122596 4.925430 1.111741 0.000000 16 H 3.696572 4.381666 4.517681 1.111393 1.814192 17 O 2.626898 2.927896 3.608660 1.422954 1.972518 18 S 1.815301 2.425714 2.400714 2.631966 3.521991 19 O 2.700801 2.805044 3.040479 3.913924 4.592618 16 17 18 19 16 H 0.000000 17 O 2.057276 0.000000 18 S 2.958630 1.691423 0.000000 19 O 4.302019 2.630532 1.534784 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 -1.713269 -1.516982 0.062481 2 6 0 -0.605714 -0.647150 0.093802 3 6 0 -0.818419 0.738445 0.034124 4 6 0 -2.130893 1.235747 -0.058596 5 6 0 -3.220903 0.368246 -0.089541 6 6 0 -3.009677 -1.015054 -0.029077 7 1 0 -1.554935 -2.593750 0.109191 8 1 0 -2.299103 2.311736 -0.106107 9 1 0 -4.232751 0.763591 -0.159629 10 1 0 -3.858241 -1.697453 -0.053662 11 6 0 0.747699 -1.249275 0.220988 12 1 0 0.954930 -1.484337 1.289497 13 1 0 0.815065 -2.214982 -0.318589 14 6 0 0.295062 1.750922 0.041188 15 1 0 0.138114 2.529104 0.819499 16 1 0 0.394178 2.238115 -0.952801 17 8 0 1.571263 1.238292 0.406320 18 16 0 2.047511 -0.157363 -0.422080 19 8 0 3.381144 -0.653745 0.152889 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4469394 0.6697663 0.5404904 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.6303304143 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 3\exo\exo_pm6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000757 -0.000093 0.004464 Ang= -0.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.662841565695E-01 A.U. after 17 cycles NFock= 16 Conv=0.58D-08 -V/T= 0.9981 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 0.001000179 -0.000172820 0.000859522 2 6 -0.000440337 0.000056285 -0.000184755 3 6 0.000869015 0.001166817 0.000674733 4 6 0.000208647 -0.000065695 0.000184466 5 6 -0.000197850 0.000113550 0.000047040 6 6 -0.000208479 -0.000045256 -0.000005067 7 1 -0.000015473 0.000017914 -0.000267448 8 1 -0.000017607 -0.000037601 -0.000127078 9 1 0.000012196 -0.000041044 -0.000037261 10 1 0.000079895 0.000025885 -0.000083474 11 6 -0.001642719 -0.001958376 -0.002996720 12 1 0.000557250 -0.001260033 -0.000075614 13 1 -0.000405019 -0.000707685 -0.001364592 14 6 -0.001057705 -0.002710820 0.002431717 15 1 0.000368547 0.000797567 -0.000534070 16 1 0.001007131 0.000618106 -0.000337401 17 8 -0.003758735 0.008212154 -0.010629821 18 16 -0.043877333 -0.026268041 -0.009316588 19 8 0.047518396 0.022259093 0.021762410 ------------------------------------------------------------------- Cartesian Forces: Max 0.047518396 RMS 0.010400246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056468697 RMS 0.005867259 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.16D-02 DEPred=-2.65D-02 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 3.69D-01 DXNew= 5.0454D-01 1.1059D+00 Trust test= 1.19D+00 RLast= 3.69D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00812 0.01191 0.01432 0.01630 0.02052 Eigenvalues --- 0.02067 0.02084 0.02126 0.02126 0.02149 Eigenvalues --- 0.02187 0.04582 0.05562 0.06133 0.06687 Eigenvalues --- 0.07235 0.09933 0.11319 0.11977 0.12353 Eigenvalues --- 0.14876 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19386 0.21545 0.22000 0.22679 0.23807 Eigenvalues --- 0.24396 0.24747 0.27253 0.31167 0.32396 Eigenvalues --- 0.32495 0.32596 0.32661 0.32798 0.34832 Eigenvalues --- 0.34948 0.34952 0.35014 0.36399 0.39803 Eigenvalues --- 0.41000 0.41213 0.44230 0.45115 0.45827 Eigenvalues --- 0.46527 RFO step: Lambda=-2.58325024D-03 EMin= 8.12326259D-03 Quartic linear search produced a step of 0.47745. Iteration 1 RMS(Cart)= 0.02111249 RMS(Int)= 0.00043754 Iteration 2 RMS(Cart)= 0.00015489 RMS(Int)= 0.00042162 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00042162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66194 0.00085 -0.00027 0.00329 0.00301 2.66496 R2 2.63275 -0.00021 -0.00007 -0.00060 -0.00066 2.63210 R3 2.05857 0.00001 0.00046 -0.00059 -0.00013 2.05844 R4 2.65147 0.00185 -0.00148 0.00767 0.00596 2.65743 R5 2.80957 0.00119 -0.00333 0.00908 0.00571 2.81528 R6 2.65807 0.00008 0.00017 0.00006 0.00021 2.65828 R7 2.84402 0.00113 -0.00023 0.00583 0.00541 2.84944 R8 2.63320 -0.00021 -0.00006 -0.00065 -0.00071 2.63249 R9 2.05998 -0.00005 0.00023 -0.00054 -0.00031 2.05967 R10 2.64683 -0.00009 0.00055 -0.00110 -0.00052 2.64630 R11 2.05715 -0.00001 0.00030 -0.00047 -0.00017 2.05698 R12 2.05827 0.00004 0.00035 -0.00030 0.00005 2.05832 R13 2.10423 0.00025 0.00357 -0.00388 -0.00031 2.10392 R14 2.09433 0.00006 0.00012 0.00010 0.00022 2.09455 R15 3.43042 0.00164 -0.00697 0.01928 0.01243 3.44285 R16 2.10089 0.00100 0.00059 0.00370 0.00429 2.10517 R17 2.10023 -0.00028 -0.00049 -0.00059 -0.00108 2.09915 R18 2.68899 0.00108 -0.00376 0.00916 0.00540 2.69440 R19 3.19633 0.00816 0.00374 0.02849 0.03246 3.22878 R20 2.90032 -0.05647 -0.12200 -0.04730 -0.16930 2.73102 A1 2.10672 0.00018 -0.00093 0.00233 0.00137 2.10809 A2 2.08878 -0.00015 0.00049 -0.00175 -0.00124 2.08754 A3 2.08769 -0.00003 0.00044 -0.00059 -0.00013 2.08756 A4 2.08249 -0.00052 0.00097 -0.00311 -0.00212 2.08037 A5 2.05733 0.00006 0.00015 0.00149 0.00175 2.05908 A6 2.14311 0.00046 -0.00116 0.00179 0.00049 2.14359 A7 2.08679 -0.00028 0.00025 -0.00164 -0.00130 2.08549 A8 2.15555 0.00106 -0.00215 0.00886 0.00639 2.16194 A9 2.04071 -0.00078 0.00200 -0.00735 -0.00515 2.03557 A10 2.10745 0.00028 -0.00066 0.00240 0.00169 2.10914 A11 2.08959 -0.00017 0.00051 -0.00185 -0.00131 2.08828 A12 2.08614 -0.00011 0.00014 -0.00055 -0.00038 2.08576 A13 2.08970 0.00020 0.00012 0.00028 0.00038 2.09009 A14 2.09721 -0.00006 -0.00005 0.00024 0.00020 2.09741 A15 2.09627 -0.00014 -0.00007 -0.00052 -0.00058 2.09569 A16 2.09322 0.00014 0.00024 -0.00026 -0.00003 2.09319 A17 2.09523 -0.00001 -0.00022 0.00080 0.00058 2.09581 A18 2.09474 -0.00012 -0.00002 -0.00053 -0.00055 2.09419 A19 1.91452 0.00065 0.00051 -0.00283 -0.00220 1.91233 A20 1.94612 0.00131 0.00463 0.01092 0.01528 1.96140 A21 1.95833 -0.00308 -0.01241 0.00043 -0.01186 1.94647 A22 1.84619 -0.00129 -0.00354 -0.00999 -0.01347 1.83273 A23 1.91097 0.00213 0.01715 -0.01658 0.00036 1.91133 A24 1.88403 0.00043 -0.00547 0.01719 0.01183 1.89586 A25 1.94952 -0.00043 -0.00111 -0.00863 -0.00968 1.93984 A26 1.93552 -0.00062 0.00324 -0.00850 -0.00545 1.93007 A27 2.00688 0.00095 0.00254 0.00506 0.00754 2.01442 A28 1.90909 -0.00020 0.00008 -0.00909 -0.00913 1.89996 A29 1.77128 -0.00058 -0.00587 0.01450 0.00866 1.77994 A30 1.88329 0.00091 0.00044 0.00816 0.00859 1.89188 A31 2.00878 -0.00540 -0.02253 -0.00249 -0.02451 1.98428 A32 1.69231 0.00183 -0.00208 0.01516 0.01196 1.70427 A33 1.87019 -0.00522 -0.05621 0.05572 -0.00214 1.86804 A34 1.90504 -0.00558 -0.03957 0.02252 -0.01997 1.88507 D1 0.00197 0.00012 0.00083 -0.00009 0.00068 0.00265 D2 3.11974 0.00035 -0.00112 0.00799 0.00684 3.12658 D3 -3.14083 0.00015 0.00171 0.00030 0.00198 -3.13885 D4 -0.02306 0.00037 -0.00024 0.00838 0.00815 -0.01491 D5 -0.00120 0.00005 -0.00046 0.00158 0.00113 -0.00007 D6 3.14036 0.00005 0.00054 0.00004 0.00060 3.14096 D7 -3.14158 0.00003 -0.00134 0.00118 -0.00017 3.14143 D8 -0.00002 0.00002 -0.00034 -0.00035 -0.00070 -0.00072 D9 -0.00228 -0.00022 -0.00025 -0.00220 -0.00238 -0.00466 D10 -3.12596 -0.00050 -0.00593 0.00699 0.00126 -3.12470 D11 -3.11882 -0.00045 0.00179 -0.01068 -0.00888 -3.12770 D12 0.04067 -0.00073 -0.00390 -0.00150 -0.00523 0.03544 D13 -1.42579 -0.00010 0.00021 -0.01358 -0.01322 -1.43901 D14 0.61340 -0.00050 -0.00105 -0.02109 -0.02204 0.59136 D15 2.72934 -0.00120 -0.01372 0.00925 -0.00424 2.72509 D16 1.69109 0.00011 -0.00179 -0.00527 -0.00685 1.68424 D17 -2.55289 -0.00028 -0.00305 -0.01278 -0.01568 -2.56857 D18 -0.43696 -0.00098 -0.01571 0.01756 0.00212 -0.43484 D19 0.00187 0.00015 -0.00070 0.00305 0.00233 0.00420 D20 -3.14055 -0.00007 -0.00215 0.00431 0.00217 -3.13838 D21 3.12672 0.00043 0.00455 -0.00538 -0.00093 3.12578 D22 -0.01570 0.00021 0.00310 -0.00412 -0.00110 -0.01680 D23 -2.23694 -0.00029 0.00882 -0.02106 -0.01227 -2.24921 D24 1.91180 0.00071 0.00719 0.00275 0.00980 1.92160 D25 -0.23060 -0.00072 0.00217 -0.00516 -0.00303 -0.23363 D26 0.92212 -0.00057 0.00330 -0.01215 -0.00876 0.91336 D27 -1.21232 0.00043 0.00167 0.01167 0.01331 -1.19901 D28 2.92846 -0.00100 -0.00335 0.00375 0.00048 2.92894 D29 -0.00110 0.00002 0.00107 -0.00157 -0.00052 -0.00162 D30 3.13966 -0.00012 -0.00061 0.00057 -0.00003 3.13963 D31 3.14132 0.00025 0.00252 -0.00283 -0.00036 3.14096 D32 -0.00111 0.00010 0.00084 -0.00069 0.00013 -0.00098 D33 0.00075 -0.00012 -0.00049 -0.00075 -0.00122 -0.00046 D34 -3.14081 -0.00012 -0.00149 0.00079 -0.00069 -3.14149 D35 -3.14000 0.00002 0.00119 -0.00289 -0.00171 3.14147 D36 0.00162 0.00002 0.00019 -0.00135 -0.00118 0.00044 D37 0.86745 0.00363 0.03411 -0.02349 0.00998 0.87744 D38 2.83191 -0.00305 -0.02943 0.02114 -0.00754 2.82437 D39 -1.26262 0.00337 0.02950 -0.00852 0.02040 -1.24222 D40 0.70183 -0.00330 -0.03404 0.03611 0.00288 0.70471 D41 3.01869 0.00356 0.02764 0.00263 0.02977 3.04846 D42 -1.30004 -0.00311 -0.03590 0.04726 0.01225 -1.28779 D43 0.87171 0.00008 0.01136 -0.01438 -0.00327 0.86845 D44 2.97880 -0.00035 0.00742 -0.01267 -0.00537 2.97343 D45 -1.29843 -0.00049 0.00501 -0.01322 -0.00835 -1.30678 D46 -1.12697 -0.00273 -0.02983 0.02502 -0.00430 -1.13128 D47 -3.06276 0.00367 0.04740 -0.04804 -0.00156 -3.06432 Item Value Threshold Converged? Maximum Force 0.056469 0.000450 NO RMS Force 0.005867 0.000300 NO Maximum Displacement 0.129004 0.001800 NO RMS Displacement 0.021135 0.001200 NO Predicted change in Energy=-6.397456D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.706253 -1.450700 -0.131239 2 6 0 0.542514 -0.662571 -0.246663 3 6 0 0.641486 0.732500 -0.099971 4 6 0 1.894945 1.313834 0.164048 5 6 0 3.038198 0.525888 0.276779 6 6 0 2.942269 -0.863235 0.127934 7 1 0 1.637700 -2.531723 -0.246226 8 1 0 1.974149 2.394550 0.281211 9 1 0 4.002946 0.987435 0.479474 10 1 0 3.833699 -1.482986 0.215416 11 6 0 -0.743150 -1.354000 -0.544050 12 1 0 -0.823237 -1.537479 -1.639250 13 1 0 -0.799094 -2.358938 -0.079834 14 6 0 -0.535317 1.671680 -0.181866 15 1 0 -0.336303 2.504030 -0.895032 16 1 0 -0.762424 2.101263 0.817036 17 8 0 -1.732739 1.107620 -0.711923 18 16 0 -2.173879 -0.374359 0.015019 19 8 0 -3.333843 -0.884848 -0.679588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410234 0.000000 3 C 2.429212 1.406250 0.000000 4 C 2.786655 2.429800 1.406703 0.000000 5 C 2.418152 2.813337 2.434925 1.393053 0.000000 6 C 1.392847 2.437091 2.809255 2.416158 1.400364 7 H 1.089280 2.166371 3.415990 3.875927 3.403515 8 H 3.876575 3.416756 2.164186 1.089931 2.150377 9 H 3.404743 3.901844 3.420551 2.156316 1.088508 10 H 2.155746 3.423229 3.898471 3.403470 2.161518 11 C 2.485827 1.489780 2.543208 3.818152 4.301899 12 H 2.946175 2.137765 3.109276 4.332479 4.779051 13 H 2.665390 2.169195 3.410670 4.561423 4.813960 14 C 3.844016 2.571896 1.507856 2.480702 3.780636 15 H 4.516117 3.349636 2.174054 2.741657 4.083313 16 H 4.428322 3.236217 2.164573 2.847463 4.149508 17 O 4.325374 2.920072 2.480351 3.737638 4.906912 18 S 4.029309 2.744146 3.027316 4.407668 5.295726 19 O 5.101317 3.906785 4.330705 5.734644 6.596038 6 7 8 9 10 6 C 0.000000 7 H 2.150755 0.000000 8 H 3.402045 4.965839 0.000000 9 H 2.161850 4.301803 2.476953 0.000000 10 H 1.089217 2.476969 4.300877 2.490251 0.000000 11 C 3.778190 2.672859 4.702808 5.390302 4.641226 12 H 4.213855 2.997540 5.193688 5.844333 5.012964 13 H 4.034612 2.448573 5.515151 5.879680 4.724113 14 C 4.314553 4.732309 2.652245 4.636960 5.403522 15 H 4.809778 5.447610 2.594942 4.797751 5.875228 16 H 4.794565 5.325006 2.803919 4.905437 5.859449 17 O 5.142502 4.982123 4.047657 5.859348 6.209382 18 S 5.140692 4.387551 4.994383 6.342190 6.112300 19 O 6.327885 5.255115 6.312873 7.660114 7.247928 11 12 13 14 15 11 C 0.000000 12 H 1.113347 0.000000 13 H 1.108389 1.762712 0.000000 14 C 3.054360 3.536322 4.040529 0.000000 15 H 3.895268 4.138208 4.952493 1.114011 0.000000 16 H 3.713728 4.390613 4.549628 1.110822 1.809690 17 O 2.658391 2.946808 3.645305 1.425814 1.983312 18 S 1.821878 2.431807 2.416109 2.628674 3.534121 19 O 2.636316 2.765867 2.992924 3.822997 4.529477 16 17 18 19 16 H 0.000000 17 O 2.065564 0.000000 18 S 2.960430 1.708599 0.000000 19 O 4.215322 2.556268 1.445196 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 -1.722064 -1.511348 0.068701 2 6 0 -0.603055 -0.653811 0.103455 3 6 0 -0.802105 0.736711 0.037397 4 6 0 -2.109617 1.244862 -0.067532 5 6 0 -3.208021 0.388745 -0.101701 6 6 0 -3.012127 -0.996141 -0.032894 7 1 0 -1.575762 -2.589440 0.122032 8 1 0 -2.266703 2.322040 -0.121949 9 1 0 -4.215182 0.793900 -0.181249 10 1 0 -3.868215 -1.669048 -0.059389 11 6 0 0.746675 -1.271029 0.232748 12 1 0 0.952829 -1.495969 1.303470 13 1 0 0.814758 -2.249080 -0.284269 14 6 0 0.317095 1.747138 0.045032 15 1 0 0.143809 2.532935 0.815431 16 1 0 0.410937 2.233541 -0.949217 17 8 0 1.595972 1.241011 0.420868 18 16 0 2.047873 -0.175804 -0.420401 19 8 0 3.303637 -0.638110 0.125421 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4386428 0.6775713 0.5453658 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3008090307 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 3\exo\exo_pm6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000774 0.000097 0.002865 Ang= 0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.707740172685E-01 A.U. after 16 cycles NFock= 15 Conv=0.71D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000853083 0.000492546 0.000435804 2 6 -0.001143149 0.000009734 0.000448936 3 6 -0.000766112 -0.001297571 0.000395606 4 6 -0.000312431 -0.000113764 -0.000082014 5 6 0.000142034 0.000040292 0.000123330 6 6 -0.000081126 -0.000054289 0.000007008 7 1 -0.000115037 0.000094621 -0.000198122 8 1 0.000068708 0.000076633 -0.000122199 9 1 0.000012716 0.000009728 -0.000045350 10 1 0.000000566 0.000005820 -0.000093178 11 6 0.002711253 0.001282685 -0.003275654 12 1 0.000441170 -0.000611650 0.000246164 13 1 0.000118804 0.001303724 -0.000595248 14 6 -0.001053917 -0.002310481 -0.000292883 15 1 -0.000533053 -0.000364294 -0.000149905 16 1 0.000011750 0.000029778 -0.000408992 17 8 0.002581715 0.005337077 -0.005154122 18 16 0.010504176 -0.000503746 0.018915396 19 8 -0.011734985 -0.003426842 -0.010154577 ------------------------------------------------------------------- Cartesian Forces: Max 0.018915396 RMS 0.003787307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015509972 RMS 0.001863804 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -4.49D-03 DEPred=-6.40D-03 R= 7.02D-01 TightC=F SS= 1.41D+00 RLast= 1.89D-01 DXNew= 8.4853D-01 5.6808D-01 Trust test= 7.02D-01 RLast= 1.89D-01 DXMaxT set to 5.68D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00815 0.01191 0.01433 0.01629 0.02052 Eigenvalues --- 0.02068 0.02084 0.02126 0.02126 0.02149 Eigenvalues --- 0.02195 0.04594 0.05520 0.06177 0.06711 Eigenvalues --- 0.07307 0.09860 0.11339 0.11996 0.12376 Eigenvalues --- 0.14954 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.19484 0.21770 0.22000 0.22680 0.23744 Eigenvalues --- 0.24368 0.24741 0.31108 0.31960 0.32401 Eigenvalues --- 0.32493 0.32659 0.32773 0.33827 0.34832 Eigenvalues --- 0.34948 0.34952 0.35014 0.39718 0.40961 Eigenvalues --- 0.41195 0.44226 0.45065 0.45827 0.46502 Eigenvalues --- 0.47032 RFO step: Lambda=-1.15176358D-03 EMin= 8.15329023D-03 Quartic linear search produced a step of -0.15637. Iteration 1 RMS(Cart)= 0.02043941 RMS(Int)= 0.00039447 Iteration 2 RMS(Cart)= 0.00049545 RMS(Int)= 0.00017132 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00017132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66496 -0.00104 -0.00047 -0.00189 -0.00239 2.66256 R2 2.63210 -0.00010 0.00010 -0.00007 0.00005 2.63215 R3 2.05844 -0.00007 0.00002 -0.00018 -0.00016 2.05828 R4 2.65743 -0.00191 -0.00093 -0.00386 -0.00492 2.65251 R5 2.81528 -0.00263 -0.00089 -0.00674 -0.00772 2.80756 R6 2.65828 -0.00010 -0.00003 -0.00040 -0.00045 2.65783 R7 2.84944 -0.00097 -0.00085 -0.00159 -0.00243 2.84701 R8 2.63249 -0.00001 0.00011 0.00022 0.00036 2.63285 R9 2.05967 0.00007 0.00005 0.00012 0.00016 2.05983 R10 2.64630 -0.00011 0.00008 0.00030 0.00043 2.64674 R11 2.05698 0.00001 0.00003 -0.00001 0.00002 2.05700 R12 2.05832 -0.00001 -0.00001 -0.00001 -0.00002 2.05830 R13 2.10392 -0.00017 0.00005 -0.00048 -0.00043 2.10349 R14 2.09455 -0.00144 -0.00003 -0.00372 -0.00375 2.09080 R15 3.44285 0.00154 -0.00194 0.00693 0.00500 3.44785 R16 2.10517 -0.00027 -0.00067 0.00003 -0.00064 2.10453 R17 2.09915 -0.00036 0.00017 -0.00114 -0.00097 2.09818 R18 2.69440 -0.00276 -0.00085 -0.00422 -0.00497 2.68942 R19 3.22878 0.00524 -0.00508 0.01857 0.01354 3.24232 R20 2.73102 0.01551 0.02647 0.00503 0.03150 2.76253 A1 2.10809 0.00014 -0.00021 -0.00060 -0.00090 2.10719 A2 2.08754 -0.00023 0.00019 -0.00064 -0.00042 2.08712 A3 2.08756 0.00009 0.00002 0.00124 0.00129 2.08885 A4 2.08037 0.00033 0.00033 0.00138 0.00180 2.08217 A5 2.05908 -0.00042 -0.00027 0.00354 0.00357 2.06264 A6 2.14359 0.00008 -0.00008 -0.00498 -0.00545 2.13814 A7 2.08549 0.00011 0.00020 0.00040 0.00063 2.08612 A8 2.16194 0.00017 -0.00100 -0.00234 -0.00366 2.15828 A9 2.03557 -0.00027 0.00080 0.00216 0.00320 2.03876 A10 2.10914 -0.00002 -0.00026 -0.00062 -0.00094 2.10820 A11 2.08828 0.00005 0.00021 0.00046 0.00069 2.08897 A12 2.08576 -0.00003 0.00006 0.00016 0.00025 2.08601 A13 2.09009 -0.00034 -0.00006 -0.00035 -0.00040 2.08969 A14 2.09741 0.00017 -0.00003 0.00024 0.00020 2.09760 A15 2.09569 0.00017 0.00009 0.00011 0.00019 2.09588 A16 2.09319 -0.00022 0.00000 -0.00020 -0.00019 2.09300 A17 2.09581 0.00010 -0.00009 0.00015 0.00005 2.09586 A18 2.09419 0.00012 0.00009 0.00005 0.00013 2.09431 A19 1.91233 -0.00015 0.00034 0.00351 0.00392 1.91624 A20 1.96140 -0.00002 -0.00239 0.00076 -0.00152 1.95989 A21 1.94647 -0.00013 0.00185 -0.00959 -0.00809 1.93837 A22 1.83273 -0.00022 0.00211 -0.00489 -0.00281 1.82991 A23 1.91133 0.00149 -0.00006 0.01228 0.01233 1.92365 A24 1.89586 -0.00093 -0.00185 -0.00130 -0.00306 1.89279 A25 1.93984 -0.00018 0.00151 -0.00014 0.00148 1.94132 A26 1.93007 0.00025 0.00085 0.00015 0.00101 1.93108 A27 2.01442 0.00086 -0.00118 0.00254 0.00119 2.01561 A28 1.89996 0.00003 0.00143 -0.00234 -0.00091 1.89905 A29 1.77994 -0.00069 -0.00135 -0.00199 -0.00331 1.77663 A30 1.89188 -0.00037 -0.00134 0.00140 0.00013 1.89200 A31 1.98428 -0.00182 0.00383 -0.01144 -0.00774 1.97653 A32 1.70427 -0.00208 -0.00187 -0.02509 -0.02760 1.67667 A33 1.86804 -0.00061 0.00034 -0.01550 -0.01590 1.85214 A34 1.88507 -0.00274 0.00312 -0.04253 -0.03998 1.84509 D1 0.00265 0.00017 -0.00011 -0.00111 -0.00121 0.00144 D2 3.12658 -0.00005 -0.00107 -0.00504 -0.00611 3.12047 D3 -3.13885 0.00021 -0.00031 0.00667 0.00637 -3.13249 D4 -0.01491 0.00000 -0.00127 0.00275 0.00146 -0.01345 D5 -0.00007 -0.00007 -0.00018 -0.00033 -0.00051 -0.00058 D6 3.14096 0.00003 -0.00009 0.00461 0.00451 -3.13771 D7 3.14143 -0.00011 0.00003 -0.00812 -0.00809 3.13334 D8 -0.00072 -0.00002 0.00011 -0.00317 -0.00307 -0.00379 D9 -0.00466 -0.00013 0.00037 0.00346 0.00383 -0.00083 D10 -3.12470 -0.00072 -0.00020 -0.00968 -0.00985 -3.13455 D11 -3.12770 0.00010 0.00139 0.00750 0.00886 -3.11884 D12 0.03544 -0.00049 0.00082 -0.00565 -0.00482 0.03062 D13 -1.43901 0.00000 0.00207 -0.02940 -0.02738 -1.46640 D14 0.59136 -0.00038 0.00345 -0.03275 -0.02929 0.56207 D15 2.72509 -0.00170 0.00066 -0.04095 -0.04023 2.68486 D16 1.68424 -0.00023 0.00107 -0.03340 -0.03238 1.65187 D17 -2.56857 -0.00061 0.00245 -0.03676 -0.03428 -2.60285 D18 -0.43484 -0.00192 -0.00033 -0.04496 -0.04523 -0.48006 D19 0.00420 -0.00002 -0.00036 -0.00448 -0.00484 -0.00064 D20 -3.13838 -0.00020 -0.00034 -0.00739 -0.00773 3.13708 D21 3.12578 0.00054 0.00015 0.00768 0.00783 3.13362 D22 -0.01680 0.00036 0.00017 0.00477 0.00495 -0.01185 D23 -2.24921 0.00067 0.00192 0.03164 0.03353 -2.21568 D24 1.92160 0.00058 -0.00153 0.03459 0.03301 1.95461 D25 -0.23363 0.00021 0.00047 0.03064 0.03110 -0.20253 D26 0.91336 0.00008 0.00137 0.01885 0.02022 0.93358 D27 -1.19901 0.00000 -0.00208 0.02181 0.01970 -1.17931 D28 2.92894 -0.00037 -0.00008 0.01786 0.01779 2.94673 D29 -0.00162 0.00013 0.00008 0.00304 0.00313 0.00151 D30 3.13963 -0.00007 0.00000 -0.00133 -0.00132 3.13830 D31 3.14096 0.00030 0.00006 0.00594 0.00601 -3.13622 D32 -0.00098 0.00011 -0.00002 0.00158 0.00156 0.00058 D33 -0.00046 -0.00008 0.00019 -0.00062 -0.00043 -0.00089 D34 -3.14149 -0.00017 0.00011 -0.00555 -0.00545 3.13624 D35 3.14147 0.00011 0.00027 0.00375 0.00401 -3.13770 D36 0.00044 0.00002 0.00018 -0.00119 -0.00101 -0.00056 D37 0.87744 0.00233 -0.00156 0.05764 0.05576 0.93320 D38 2.82437 -0.00159 0.00118 -0.00195 -0.00071 2.82366 D39 -1.24222 0.00159 -0.00319 0.05118 0.04781 -1.19442 D40 0.70471 -0.00232 -0.00045 -0.00842 -0.00866 0.69605 D41 3.04846 0.00156 -0.00466 0.05118 0.04629 3.09475 D42 -1.28779 -0.00235 -0.00192 -0.00841 -0.01018 -1.29797 D43 0.86845 0.00080 0.00051 -0.00345 -0.00308 0.86537 D44 2.97343 0.00056 0.00084 -0.00363 -0.00288 2.97055 D45 -1.30678 0.00013 0.00131 -0.00664 -0.00539 -1.31217 D46 -1.13128 -0.00136 0.00067 -0.03369 -0.03246 -1.16374 D47 -3.06432 0.00086 0.00024 0.00447 0.00410 -3.06022 Item Value Threshold Converged? Maximum Force 0.015510 0.000450 NO RMS Force 0.001864 0.000300 NO Maximum Displacement 0.098187 0.001800 NO RMS Displacement 0.020553 0.001200 NO Predicted change in Energy=-7.304040D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.704677 -1.451571 -0.127309 2 6 0 0.543504 -0.662366 -0.245714 3 6 0 0.640978 0.729859 -0.095934 4 6 0 1.893168 1.312366 0.170235 5 6 0 3.036007 0.524138 0.287466 6 6 0 2.940055 -0.865057 0.137159 7 1 0 1.635789 -2.531508 -0.251153 8 1 0 1.972627 2.393635 0.282841 9 1 0 4.000685 0.985666 0.490585 10 1 0 3.831559 -1.484914 0.222985 11 6 0 -0.739628 -1.344143 -0.555628 12 1 0 -0.829963 -1.495915 -1.654647 13 1 0 -0.789239 -2.361633 -0.123910 14 6 0 -0.536357 1.664741 -0.194079 15 1 0 -0.344299 2.479333 -0.928799 16 1 0 -0.758751 2.119213 0.794243 17 8 0 -1.734166 1.089629 -0.703926 18 16 0 -2.159918 -0.382880 0.066977 19 8 0 -3.332556 -0.880632 -0.650114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408967 0.000000 3 C 2.427154 1.403647 0.000000 4 C 2.786289 2.427792 1.406464 0.000000 5 C 2.418244 2.811520 2.434231 1.393243 0.000000 6 C 1.392875 2.435392 2.807818 2.416244 1.400593 7 H 1.089196 2.164904 3.413247 3.875459 3.404071 8 H 3.876291 3.414807 2.164466 1.090018 2.150771 9 H 3.404934 3.900032 3.420099 2.156614 1.088517 10 H 2.155793 3.421633 3.897016 3.403661 2.161793 11 C 2.483873 1.485696 2.533550 3.809926 4.296127 12 H 2.959583 2.136892 3.089874 4.316489 4.774740 13 H 2.654777 2.162995 3.406409 4.558519 4.809305 14 C 3.839023 2.565968 1.506570 2.481831 3.780826 15 H 4.504742 3.335426 2.173728 2.752444 4.090055 16 H 4.434889 3.242616 2.163784 2.841314 4.147442 17 O 4.314607 2.909850 2.477983 3.737824 4.904813 18 S 4.014342 2.735759 3.018235 4.394545 5.279103 19 O 5.096373 3.903206 4.323166 5.726290 6.588705 6 7 8 9 10 6 C 0.000000 7 H 2.151502 0.000000 8 H 3.402384 4.965446 0.000000 9 H 2.162180 4.302724 2.477610 0.000000 10 H 1.089205 2.478220 4.301436 2.490779 0.000000 11 C 3.774857 2.673040 4.693650 5.384528 4.639160 12 H 4.221563 3.020295 5.170781 5.839129 5.025476 13 H 4.026851 2.434298 5.514157 5.875831 4.716009 14 C 4.312196 4.725461 2.655888 4.638389 5.401199 15 H 4.807098 5.430330 2.616021 4.808802 5.871937 16 H 4.797791 5.334406 2.792358 4.901976 5.864044 17 O 5.135812 4.967317 4.051476 5.858856 6.201994 18 S 5.123197 4.373237 4.983328 6.324981 6.093981 19 O 6.321843 5.250620 6.303665 7.652495 7.242375 11 12 13 14 15 11 C 0.000000 12 H 1.113120 0.000000 13 H 1.106402 1.759057 0.000000 14 C 3.037338 3.494168 4.034917 0.000000 15 H 3.861931 4.070052 4.927552 1.113669 0.000000 16 H 3.717171 4.367068 4.574048 1.110308 1.808405 17 O 2.633315 2.899395 3.624985 1.423182 1.978276 18 S 1.824524 2.443689 2.414676 2.626186 3.532747 19 O 2.635725 2.765977 2.989769 3.808624 4.505187 16 17 18 19 16 H 0.000000 17 O 2.063005 0.000000 18 S 2.958488 1.715762 0.000000 19 O 4.208290 2.537651 1.461867 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 -1.717980 -1.509292 0.073217 2 6 0 -0.601431 -0.650894 0.113957 3 6 0 -0.798823 0.736847 0.040232 4 6 0 -2.104890 1.246082 -0.073830 5 6 0 -3.203175 0.389817 -0.115159 6 6 0 -3.007426 -0.995025 -0.040618 7 1 0 -1.570764 -2.586506 0.138681 8 1 0 -2.261548 2.323471 -0.127022 9 1 0 -4.209947 0.794780 -0.200507 10 1 0 -3.863300 -1.668171 -0.067504 11 6 0 0.745876 -1.258849 0.263787 12 1 0 0.956001 -1.448999 1.340229 13 1 0 0.813951 -2.252436 -0.218165 14 6 0 0.322783 1.742374 0.066107 15 1 0 0.156348 2.511956 0.853699 16 1 0 0.415803 2.250378 -0.916778 17 8 0 1.599032 1.227007 0.428090 18 16 0 2.034248 -0.181674 -0.449432 19 8 0 3.301705 -0.630012 0.124677 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4409606 0.6792322 0.5480792 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.5267859018 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 3\exo\exo_pm6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000401 -0.000279 0.000338 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.716444852588E-01 A.U. after 16 cycles NFock= 15 Conv=0.46D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000401540 -0.000154551 0.000279621 2 6 0.000114017 -0.000308876 0.000242759 3 6 0.000180850 0.000861140 -0.000114923 4 6 0.000157563 0.000116747 0.000237987 5 6 -0.000006792 0.000050701 -0.000040962 6 6 0.000057085 -0.000032462 -0.000087008 7 1 0.000008860 -0.000033325 0.000058815 8 1 0.000007039 -0.000002826 0.000014275 9 1 -0.000022886 -0.000015274 0.000046932 10 1 -0.000017376 0.000006979 0.000066950 11 6 -0.000199908 -0.000696344 -0.000101576 12 1 -0.000465477 0.000269758 0.000197530 13 1 -0.000004705 -0.000245704 -0.000449677 14 6 -0.000805281 -0.000322380 0.000365645 15 1 0.000048941 0.000073842 -0.000258606 16 1 0.000160982 0.000321736 -0.000036082 17 8 0.000305489 0.003265470 -0.002515738 18 16 0.001846233 -0.003956684 0.002860002 19 8 -0.001766173 0.000802052 -0.000765945 ------------------------------------------------------------------- Cartesian Forces: Max 0.003956684 RMS 0.000957320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003490785 RMS 0.000530039 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 Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.70D-04 DEPred=-7.30D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.60D-01 DXNew= 9.5540D-01 4.8031D-01 Trust test= 1.19D+00 RLast= 1.60D-01 DXMaxT set to 5.68D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00668 0.01193 0.01441 0.01624 0.02053 Eigenvalues --- 0.02068 0.02087 0.02126 0.02127 0.02150 Eigenvalues --- 0.02232 0.04678 0.05394 0.05571 0.06696 Eigenvalues --- 0.07218 0.09827 0.11256 0.12214 0.12353 Eigenvalues --- 0.15941 0.16000 0.16000 0.16000 0.16042 Eigenvalues --- 0.19012 0.21573 0.22000 0.22664 0.23588 Eigenvalues --- 0.24333 0.24732 0.30824 0.31462 0.32399 Eigenvalues --- 0.32503 0.32666 0.32775 0.34209 0.34832 Eigenvalues --- 0.34948 0.34952 0.35015 0.39664 0.41118 Eigenvalues --- 0.41595 0.44237 0.44926 0.45826 0.46484 Eigenvalues --- 0.48100 RFO step: Lambda=-2.56608685D-04 EMin= 6.68429561D-03 Quartic linear search produced a step of 0.21909. Iteration 1 RMS(Cart)= 0.02452126 RMS(Int)= 0.00039220 Iteration 2 RMS(Cart)= 0.00048550 RMS(Int)= 0.00011094 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00011094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66256 0.00047 -0.00052 0.00132 0.00077 2.66333 R2 2.63215 0.00005 0.00001 0.00010 0.00014 2.63229 R3 2.05828 0.00003 -0.00004 0.00010 0.00006 2.05834 R4 2.65251 0.00118 -0.00108 0.00374 0.00257 2.65508 R5 2.80756 0.00103 -0.00169 0.00331 0.00153 2.80908 R6 2.65783 0.00020 -0.00010 0.00058 0.00046 2.65829 R7 2.84701 0.00033 -0.00053 0.00261 0.00212 2.84913 R8 2.63285 0.00000 0.00008 0.00003 0.00014 2.63299 R9 2.05983 0.00000 0.00004 0.00000 0.00003 2.05987 R10 2.64674 0.00007 0.00010 0.00025 0.00040 2.64713 R11 2.05700 -0.00002 0.00000 -0.00006 -0.00006 2.05694 R12 2.05830 -0.00001 0.00000 -0.00004 -0.00004 2.05826 R13 2.10349 -0.00019 -0.00009 -0.00068 -0.00077 2.10272 R14 2.09080 0.00005 -0.00082 0.00011 -0.00071 2.09009 R15 3.44785 0.00002 0.00110 -0.00171 -0.00066 3.44719 R16 2.10453 0.00023 -0.00014 0.00104 0.00090 2.10543 R17 2.09818 0.00007 -0.00021 0.00019 -0.00002 2.09816 R18 2.68942 -0.00026 -0.00109 -0.00063 -0.00163 2.68779 R19 3.24232 0.00349 0.00297 0.01351 0.01651 3.25883 R20 2.76253 0.00152 0.00690 -0.00284 0.00406 2.76659 A1 2.10719 0.00005 -0.00020 -0.00017 -0.00044 2.10675 A2 2.08712 0.00000 -0.00009 0.00022 0.00016 2.08728 A3 2.08885 -0.00004 0.00028 -0.00003 0.00028 2.08913 A4 2.08217 -0.00027 0.00039 -0.00037 0.00011 2.08228 A5 2.06264 0.00020 0.00078 0.00274 0.00381 2.06646 A6 2.13814 0.00007 -0.00119 -0.00230 -0.00388 2.13426 A7 2.08612 -0.00009 0.00014 -0.00053 -0.00038 2.08574 A8 2.15828 0.00027 -0.00080 0.00108 0.00003 2.15831 A9 2.03876 -0.00019 0.00070 -0.00056 0.00035 2.03912 A10 2.10820 0.00005 -0.00021 0.00007 -0.00019 2.10801 A11 2.08897 -0.00002 0.00015 0.00003 0.00021 2.08918 A12 2.08601 -0.00004 0.00005 -0.00010 -0.00002 2.08599 A13 2.08969 0.00014 -0.00009 0.00061 0.00054 2.09023 A14 2.09760 -0.00007 0.00004 -0.00026 -0.00023 2.09738 A15 2.09588 -0.00007 0.00004 -0.00034 -0.00031 2.09557 A16 2.09300 0.00012 -0.00004 0.00038 0.00035 2.09335 A17 2.09586 -0.00005 0.00001 -0.00010 -0.00010 2.09576 A18 2.09431 -0.00007 0.00003 -0.00026 -0.00024 2.09407 A19 1.91624 0.00041 0.00086 0.00436 0.00525 1.92150 A20 1.95989 0.00033 -0.00033 0.00635 0.00618 1.96607 A21 1.93837 -0.00064 -0.00177 -0.01219 -0.01437 1.92400 A22 1.82991 -0.00017 -0.00062 -0.00068 -0.00136 1.82856 A23 1.92365 -0.00003 0.00270 -0.00226 0.00052 1.92418 A24 1.89279 0.00014 -0.00067 0.00508 0.00459 1.89738 A25 1.94132 0.00006 0.00032 -0.00123 -0.00082 1.94049 A26 1.93108 -0.00023 0.00022 -0.00027 -0.00006 1.93102 A27 2.01561 0.00028 0.00026 0.00138 0.00149 2.01710 A28 1.89905 -0.00004 -0.00020 -0.00197 -0.00218 1.89687 A29 1.77663 -0.00018 -0.00073 0.00014 -0.00054 1.77609 A30 1.89200 0.00011 0.00003 0.00182 0.00190 1.89390 A31 1.97653 -0.00082 -0.00170 -0.00678 -0.00867 1.96786 A32 1.67667 0.00043 -0.00605 -0.00465 -0.01122 1.66545 A33 1.85214 0.00135 -0.00348 0.01054 0.00684 1.85898 A34 1.84509 -0.00122 -0.00876 -0.01471 -0.02344 1.82164 D1 0.00144 0.00009 -0.00026 0.00030 0.00002 0.00146 D2 3.12047 0.00010 -0.00134 0.00358 0.00222 3.12270 D3 -3.13249 -0.00001 0.00139 -0.00269 -0.00130 -3.13379 D4 -0.01345 0.00001 0.00032 0.00059 0.00090 -0.01255 D5 -0.00058 -0.00001 -0.00011 0.00018 0.00007 -0.00051 D6 -3.13771 -0.00008 0.00099 -0.00316 -0.00216 -3.13987 D7 3.13334 0.00009 -0.00177 0.00317 0.00139 3.13473 D8 -0.00379 0.00002 -0.00067 -0.00017 -0.00084 -0.00464 D9 -0.00083 -0.00011 0.00084 -0.00059 0.00027 -0.00056 D10 -3.13455 -0.00012 -0.00216 0.00196 -0.00014 -3.13469 D11 -3.11884 -0.00013 0.00194 -0.00409 -0.00214 -3.12097 D12 0.03062 -0.00014 -0.00106 -0.00154 -0.00255 0.02808 D13 -1.46640 -0.00054 -0.00600 -0.03816 -0.04421 -1.51060 D14 0.56207 -0.00030 -0.00642 -0.03240 -0.03875 0.52332 D15 2.68486 -0.00035 -0.00881 -0.03014 -0.03886 2.64600 D16 1.65187 -0.00053 -0.00709 -0.03473 -0.04187 1.60999 D17 -2.60285 -0.00029 -0.00751 -0.02898 -0.03642 -2.63927 D18 -0.48006 -0.00034 -0.00991 -0.02671 -0.03652 -0.51659 D19 -0.00064 0.00007 -0.00106 0.00041 -0.00065 -0.00129 D20 3.13708 0.00005 -0.00169 0.00184 0.00015 3.13724 D21 3.13362 0.00007 0.00172 -0.00196 -0.00027 3.13334 D22 -0.01185 0.00005 0.00108 -0.00053 0.00054 -0.01131 D23 -2.21568 -0.00002 0.00735 0.02187 0.02921 -2.18648 D24 1.95461 0.00015 0.00723 0.02538 0.03256 1.98717 D25 -0.20253 -0.00002 0.00681 0.02208 0.02890 -0.17363 D26 0.93358 -0.00003 0.00443 0.02436 0.02881 0.96239 D27 -1.17931 0.00014 0.00432 0.02787 0.03217 -1.14715 D28 2.94673 -0.00003 0.00390 0.02457 0.02851 2.97524 D29 0.00151 0.00001 0.00068 0.00007 0.00075 0.00225 D30 3.13830 0.00002 -0.00029 0.00246 0.00217 3.14048 D31 -3.13622 0.00003 0.00132 -0.00136 -0.00006 -3.13628 D32 0.00058 0.00004 0.00034 0.00103 0.00137 0.00194 D33 -0.00089 -0.00004 -0.00009 -0.00036 -0.00045 -0.00134 D34 3.13624 0.00003 -0.00119 0.00297 0.00178 3.13802 D35 -3.13770 -0.00005 0.00088 -0.00276 -0.00188 -3.13957 D36 -0.00056 0.00002 -0.00022 0.00058 0.00036 -0.00020 D37 0.93320 0.00040 0.01222 0.03182 0.04390 0.97710 D38 2.82366 -0.00047 -0.00015 0.01682 0.01659 2.84025 D39 -1.19442 0.00034 0.01047 0.03606 0.04653 -1.14789 D40 0.69605 -0.00053 -0.00190 0.02107 0.01921 0.71526 D41 3.09475 0.00049 0.01014 0.03526 0.04531 3.14006 D42 -1.29797 -0.00038 -0.00223 0.02026 0.01800 -1.27997 D43 0.86537 -0.00048 -0.00067 -0.01503 -0.01582 0.84955 D44 2.97055 -0.00038 -0.00063 -0.01571 -0.01642 2.95413 D45 -1.31217 -0.00047 -0.00118 -0.01716 -0.01839 -1.33056 D46 -1.16374 -0.00027 -0.00711 -0.01378 -0.02064 -1.18438 D47 -3.06022 -0.00159 0.00090 -0.02036 -0.01968 -3.07990 Item Value Threshold Converged? Maximum Force 0.003491 0.000450 NO RMS Force 0.000530 0.000300 NO Maximum Displacement 0.123142 0.001800 NO RMS Displacement 0.024626 0.001200 NO Predicted change in Energy=-1.643945D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.707733 -1.453853 -0.127968 2 6 0 0.546386 -0.665546 -0.255187 3 6 0 0.641003 0.727965 -0.102798 4 6 0 1.890707 1.311310 0.174280 5 6 0 3.033030 0.523588 0.300482 6 6 0 2.940001 -0.865735 0.147593 7 1 0 1.641027 -2.533886 -0.252453 8 1 0 1.968512 2.392487 0.289081 9 1 0 3.995236 0.985521 0.513977 10 1 0 3.831271 -1.484610 0.242204 11 6 0 -0.737250 -1.344049 -0.573943 12 1 0 -0.846741 -1.456924 -1.675487 13 1 0 -0.783043 -2.376081 -0.178837 14 6 0 -0.537423 1.662292 -0.209961 15 1 0 -0.350927 2.460603 -0.964438 16 1 0 -0.747796 2.140829 0.769581 17 8 0 -1.740626 1.079706 -0.695647 18 16 0 -2.138662 -0.394483 0.105748 19 8 0 -3.338263 -0.871172 -0.584950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409375 0.000000 3 C 2.428760 1.405008 0.000000 4 C 2.787645 2.428910 1.406708 0.000000 5 C 2.418730 2.811797 2.434378 1.393317 0.000000 6 C 1.392948 2.435508 2.808553 2.416869 1.400803 7 H 1.089228 2.165396 3.414984 3.876851 3.404638 8 H 3.877663 3.416173 2.164829 1.090035 2.150840 9 H 3.405189 3.900282 3.420179 2.156519 1.088486 10 H 2.155780 3.421802 3.897733 3.404052 2.161815 11 C 2.487748 1.486503 2.532745 3.810109 4.297406 12 H 2.986663 2.141105 3.075787 4.310264 4.783252 13 H 2.656512 2.167750 3.415961 4.568423 4.816663 14 C 3.841589 2.568174 1.507693 2.483274 3.782239 15 H 4.501192 3.328817 2.174485 2.764504 4.099173 16 H 4.444880 3.255887 2.164716 2.829167 4.138861 17 O 4.316522 2.910385 2.479385 3.741256 4.908088 18 S 3.996454 2.722726 3.004982 4.376099 5.256156 19 O 5.100042 3.904040 4.315584 5.716799 6.582000 6 7 8 9 10 6 C 0.000000 7 H 2.151767 0.000000 8 H 3.402914 4.966856 0.000000 9 H 2.162153 4.303015 2.477447 0.000000 10 H 1.089183 2.478474 4.301622 2.490440 0.000000 11 C 3.777774 2.678669 4.693363 5.385804 4.642977 12 H 4.244118 3.061676 5.157823 5.848420 5.055897 13 H 4.030975 2.430316 5.525327 5.883223 4.718463 14 C 4.314075 4.728145 2.657431 4.639731 5.403049 15 H 4.809506 5.423995 2.637375 4.821899 5.874647 16 H 4.798557 5.348270 2.769935 4.888397 5.864281 17 O 5.138489 4.968908 4.055957 5.862779 6.204943 18 S 5.100652 4.357912 4.966859 6.300458 6.070181 19 O 6.320859 5.260086 6.291046 7.644289 7.243115 11 12 13 14 15 11 C 0.000000 12 H 1.112712 0.000000 13 H 1.106027 1.757517 0.000000 14 C 3.034880 3.460195 4.045955 0.000000 15 H 3.844100 4.012286 4.919086 1.114144 0.000000 16 H 3.734909 4.351088 4.615541 1.110296 1.807369 17 O 2.626055 2.862448 3.623054 1.422320 1.977470 18 S 1.824174 2.443489 2.417731 2.625635 3.534517 19 O 2.643673 2.782097 2.993130 3.795228 4.490981 16 17 18 19 16 H 0.000000 17 O 2.063634 0.000000 18 S 2.966983 1.724500 0.000000 19 O 4.197311 2.524009 1.464014 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 -1.718431 -1.508050 0.081820 2 6 0 -0.600538 -0.651342 0.133801 3 6 0 -0.794205 0.737771 0.050702 4 6 0 -2.097972 1.248690 -0.083382 5 6 0 -3.196903 0.393761 -0.136101 6 6 0 -3.005021 -0.991297 -0.052178 7 1 0 -1.574303 -2.585339 0.153186 8 1 0 -2.252269 2.326044 -0.144031 9 1 0 -4.201530 0.799900 -0.238950 10 1 0 -3.861806 -1.662739 -0.089659 11 6 0 0.746742 -1.256490 0.302105 12 1 0 0.967924 -1.402537 1.382788 13 1 0 0.817396 -2.268124 -0.139370 14 6 0 0.329824 1.741939 0.087393 15 1 0 0.168067 2.498142 0.889459 16 1 0 0.415800 2.268870 -0.886110 17 8 0 1.607324 1.221077 0.433353 18 16 0 2.016017 -0.193681 -0.464049 19 8 0 3.303111 -0.616728 0.090710 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4351473 0.6809679 0.5500858 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.5675372525 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 3\exo\exo_pm6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000928 -0.000464 0.000620 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.718711016468E-01 A.U. after 15 cycles NFock= 14 Conv=0.99D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000365197 0.000249940 0.000234570 2 6 0.000430040 -0.000044565 0.000165949 3 6 0.000052050 0.000273076 -0.000205464 4 6 -0.000258099 -0.000150293 0.000156609 5 6 -0.000084945 -0.000197948 -0.000062881 6 6 -0.000009343 0.000196709 0.000052228 7 1 -0.000019149 0.000036635 0.000012802 8 1 -0.000031949 -0.000028652 -0.000003749 9 1 0.000015271 -0.000000156 -0.000008421 10 1 0.000000573 0.000009456 -0.000011003 11 6 -0.000345966 -0.000487876 0.000653374 12 1 -0.000184557 0.000413993 0.000081734 13 1 0.000327120 -0.000152679 -0.000368356 14 6 -0.000020490 0.000118236 -0.000045243 15 1 0.000281475 -0.000004781 -0.000121058 16 1 0.000049442 0.000146730 -0.000055000 17 8 0.000166173 0.000952114 -0.000066500 18 16 0.000371050 -0.001731109 -0.001383124 19 8 -0.000373500 0.000401171 0.000973534 ------------------------------------------------------------------- Cartesian Forces: Max 0.001731109 RMS 0.000406719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001356626 RMS 0.000278568 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 2 3 4 5 DE= -2.27D-04 DEPred=-1.64D-04 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 9.5540D-01 4.7506D-01 Trust test= 1.38D+00 RLast= 1.58D-01 DXMaxT set to 5.68D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00367 0.01197 0.01445 0.01623 0.02054 Eigenvalues --- 0.02068 0.02088 0.02126 0.02127 0.02153 Eigenvalues --- 0.02253 0.04739 0.05568 0.06329 0.06760 Eigenvalues --- 0.07238 0.09791 0.11330 0.12331 0.12899 Eigenvalues --- 0.15993 0.16000 0.16000 0.16002 0.16636 Eigenvalues --- 0.19316 0.21645 0.22000 0.22662 0.23681 Eigenvalues --- 0.24309 0.24723 0.30227 0.31545 0.32398 Eigenvalues --- 0.32511 0.32677 0.32780 0.33836 0.34833 Eigenvalues --- 0.34951 0.34952 0.35015 0.39860 0.41109 Eigenvalues --- 0.41687 0.44098 0.45767 0.45869 0.46493 Eigenvalues --- 0.46687 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.78287818D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.69944 -0.69944 Iteration 1 RMS(Cart)= 0.03508764 RMS(Int)= 0.00074784 Iteration 2 RMS(Cart)= 0.00094271 RMS(Int)= 0.00020580 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00020580 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66333 -0.00044 0.00054 -0.00255 -0.00206 2.66127 R2 2.63229 -0.00005 0.00010 -0.00022 -0.00008 2.63221 R3 2.05834 -0.00004 0.00004 -0.00022 -0.00018 2.05816 R4 2.65508 0.00012 0.00180 -0.00135 0.00031 2.65539 R5 2.80908 0.00027 0.00107 -0.00228 -0.00137 2.80771 R6 2.65829 -0.00033 0.00032 -0.00141 -0.00113 2.65716 R7 2.84913 -0.00030 0.00148 -0.00099 0.00060 2.84972 R8 2.63299 -0.00009 0.00010 -0.00014 0.00002 2.63301 R9 2.05987 -0.00003 0.00002 -0.00011 -0.00008 2.05978 R10 2.64713 -0.00027 0.00028 -0.00082 -0.00045 2.64668 R11 2.05694 0.00001 -0.00004 0.00008 0.00004 2.05698 R12 2.05826 -0.00001 -0.00003 -0.00001 -0.00004 2.05822 R13 2.10272 -0.00010 -0.00054 -0.00028 -0.00082 2.10190 R14 2.09009 0.00000 -0.00050 -0.00085 -0.00135 2.08874 R15 3.44719 -0.00031 -0.00046 -0.00269 -0.00328 3.44391 R16 2.10543 0.00013 0.00063 0.00029 0.00092 2.10634 R17 2.09816 0.00001 -0.00002 -0.00029 -0.00031 2.09784 R18 2.68779 0.00004 -0.00114 0.00000 -0.00099 2.68681 R19 3.25883 0.00112 0.01155 0.00456 0.01619 3.27502 R20 2.76659 -0.00028 0.00284 -0.00264 0.00020 2.76679 A1 2.10675 0.00008 -0.00030 -0.00009 -0.00054 2.10622 A2 2.08728 -0.00006 0.00011 -0.00040 -0.00022 2.08706 A3 2.08913 -0.00002 0.00020 0.00048 0.00075 2.08988 A4 2.08228 -0.00007 0.00008 0.00092 0.00116 2.08344 A5 2.06646 -0.00016 0.00267 0.00067 0.00391 2.07037 A6 2.13426 0.00023 -0.00272 -0.00159 -0.00504 2.12922 A7 2.08574 -0.00001 -0.00026 -0.00043 -0.00066 2.08508 A8 2.15831 0.00023 0.00002 0.00124 0.00078 2.15909 A9 2.03912 -0.00023 0.00025 -0.00080 -0.00012 2.03900 A10 2.10801 0.00003 -0.00013 0.00012 -0.00012 2.10789 A11 2.08918 -0.00005 0.00015 -0.00034 -0.00014 2.08903 A12 2.08599 0.00001 -0.00001 0.00022 0.00026 2.08625 A13 2.09023 -0.00002 0.00038 -0.00018 0.00023 2.09047 A14 2.09738 0.00002 -0.00016 0.00016 -0.00002 2.09736 A15 2.09557 0.00000 -0.00022 0.00002 -0.00021 2.09535 A16 2.09335 -0.00002 0.00024 -0.00033 -0.00007 2.09328 A17 2.09576 0.00001 -0.00007 0.00020 0.00013 2.09589 A18 2.09407 0.00000 -0.00017 0.00012 -0.00006 2.09401 A19 1.92150 0.00016 0.00367 -0.00005 0.00370 1.92520 A20 1.96607 -0.00009 0.00432 0.00054 0.00523 1.97130 A21 1.92400 -0.00033 -0.01005 -0.00958 -0.02048 1.90352 A22 1.82856 -0.00002 -0.00095 0.00145 0.00036 1.82891 A23 1.92418 -0.00011 0.00037 0.00119 0.00165 1.92583 A24 1.89738 0.00041 0.00321 0.00720 0.01080 1.90818 A25 1.94049 -0.00006 -0.00058 -0.00162 -0.00206 1.93844 A26 1.93102 -0.00012 -0.00004 -0.00102 -0.00103 1.92999 A27 2.01710 -0.00008 0.00104 0.00099 0.00166 2.01876 A28 1.89687 0.00001 -0.00153 -0.00019 -0.00175 1.89512 A29 1.77609 0.00024 -0.00038 0.00343 0.00319 1.77928 A30 1.89390 0.00003 0.00133 -0.00134 0.00009 1.89399 A31 1.96786 -0.00002 -0.00606 -0.00107 -0.00759 1.96028 A32 1.66545 0.00027 -0.00784 -0.00409 -0.01281 1.65265 A33 1.85898 0.00136 0.00478 0.00907 0.01391 1.87289 A34 1.82164 0.00010 -0.01640 0.00199 -0.01402 1.80762 D1 0.00146 0.00001 0.00001 -0.00172 -0.00175 -0.00029 D2 3.12270 0.00003 0.00156 -0.00148 0.00004 3.12274 D3 -3.13379 0.00000 -0.00091 0.00103 0.00011 -3.13368 D4 -0.01255 0.00001 0.00063 0.00128 0.00190 -0.01065 D5 -0.00051 0.00001 0.00005 0.00064 0.00070 0.00019 D6 -3.13987 0.00001 -0.00151 0.00304 0.00154 -3.13833 D7 3.13473 0.00002 0.00097 -0.00212 -0.00117 3.13356 D8 -0.00464 0.00002 -0.00059 0.00028 -0.00032 -0.00496 D9 -0.00056 -0.00004 0.00019 0.00123 0.00146 0.00090 D10 -3.13469 0.00000 -0.00010 0.00067 0.00068 -3.13402 D11 -3.12097 -0.00005 -0.00149 0.00094 -0.00051 -3.12148 D12 0.02808 0.00000 -0.00178 0.00039 -0.00129 0.02679 D13 -1.51060 -0.00034 -0.03092 -0.02998 -0.06097 -1.57158 D14 0.52332 -0.00031 -0.02711 -0.02787 -0.05483 0.46848 D15 2.64600 -0.00008 -0.02718 -0.02513 -0.05208 2.59392 D16 1.60999 -0.00033 -0.02929 -0.02970 -0.05905 1.55094 D17 -2.63927 -0.00030 -0.02547 -0.02759 -0.05291 -2.69218 D18 -0.51659 -0.00007 -0.02555 -0.02484 -0.05016 -0.56675 D19 -0.00129 0.00005 -0.00046 0.00035 -0.00013 -0.00142 D20 3.13724 0.00002 0.00011 -0.00143 -0.00132 3.13592 D21 3.13334 0.00001 -0.00019 0.00087 0.00060 3.13394 D22 -0.01131 -0.00002 0.00037 -0.00090 -0.00059 -0.01190 D23 -2.18648 -0.00007 0.02043 0.01988 0.04032 -2.14616 D24 1.98717 0.00003 0.02278 0.02190 0.04459 2.03176 D25 -0.17363 0.00015 0.02022 0.02379 0.04405 -0.12958 D26 0.96239 -0.00003 0.02015 0.01934 0.03956 1.00195 D27 -1.14715 0.00007 0.02250 0.02136 0.04384 -1.10331 D28 2.97524 0.00019 0.01994 0.02325 0.04329 3.01852 D29 0.00225 -0.00003 0.00052 -0.00144 -0.00093 0.00132 D30 3.14048 -0.00002 0.00152 -0.00224 -0.00071 3.13976 D31 -3.13628 0.00000 -0.00004 0.00033 0.00025 -3.13603 D32 0.00194 0.00000 0.00096 -0.00047 0.00047 0.00242 D33 -0.00134 0.00000 -0.00032 0.00095 0.00065 -0.00069 D34 3.13802 0.00000 0.00125 -0.00145 -0.00020 3.13783 D35 -3.13957 0.00000 -0.00131 0.00174 0.00043 -3.13914 D36 -0.00020 0.00000 0.00025 -0.00066 -0.00042 -0.00062 D37 0.97710 -0.00017 0.03071 0.02501 0.05557 1.03267 D38 2.84025 0.00028 0.01160 0.02744 0.03883 2.87908 D39 -1.14789 -0.00008 0.03254 0.03062 0.06326 -1.08464 D40 0.71526 0.00037 0.01344 0.03305 0.04651 0.76177 D41 3.14006 -0.00023 0.03169 0.02423 0.05583 -3.08729 D42 -1.27997 0.00023 0.01259 0.02667 0.03909 -1.24088 D43 0.84955 -0.00051 -0.01107 -0.02037 -0.03161 0.81794 D44 2.95413 -0.00046 -0.01148 -0.01951 -0.03109 2.92304 D45 -1.33056 -0.00032 -0.01286 -0.01865 -0.03153 -1.36210 D46 -1.18438 0.00017 -0.01444 -0.00467 -0.01879 -1.20317 D47 -3.07990 -0.00135 -0.01376 -0.01331 -0.02708 -3.10698 Item Value Threshold Converged? Maximum Force 0.001357 0.000450 NO RMS Force 0.000279 0.000300 YES Maximum Displacement 0.192129 0.001800 NO RMS Displacement 0.035287 0.001200 NO Predicted change in Energy=-1.086098D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.707935 -1.455987 -0.126354 2 6 0 0.549273 -0.668066 -0.267566 3 6 0 0.640312 0.725514 -0.112137 4 6 0 1.885771 1.308961 0.180374 5 6 0 3.026915 0.521596 0.318956 6 6 0 2.936501 -0.867457 0.164228 7 1 0 1.642651 -2.535708 -0.253445 8 1 0 1.961611 2.390097 0.296445 9 1 0 3.986441 0.983771 0.543794 10 1 0 3.827082 -1.485760 0.268371 11 6 0 -0.732619 -1.340848 -0.601712 12 1 0 -0.862533 -1.397831 -1.704906 13 1 0 -0.770470 -2.390861 -0.258551 14 6 0 -0.537322 1.659713 -0.232717 15 1 0 -0.356174 2.433919 -1.013863 16 1 0 -0.730631 2.170687 0.733683 17 8 0 -1.749766 1.067559 -0.680867 18 16 0 -2.107071 -0.410328 0.150823 19 8 0 -3.343734 -0.871011 -0.483280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408282 0.000000 3 C 2.428779 1.405172 0.000000 4 C 2.787588 2.428068 1.406109 0.000000 5 C 2.418438 2.810340 2.433784 1.393327 0.000000 6 C 1.392903 2.434145 2.808277 2.416835 1.400565 7 H 1.089134 2.164200 3.414706 3.876698 3.404547 8 H 3.877561 3.415431 2.164165 1.089991 2.150972 9 H 3.404865 3.898845 3.419580 2.156534 1.088507 10 H 2.155801 3.420509 3.897438 3.403953 2.161550 11 C 2.489082 1.485778 2.528729 3.806457 4.295396 12 H 3.017038 2.142826 3.050254 4.293505 4.786233 13 H 2.652161 2.170213 3.423964 4.575691 4.820378 14 C 3.841886 2.569136 1.508009 2.482953 3.781990 15 H 4.492170 3.316490 2.173647 2.778138 4.108368 16 H 4.454103 3.270959 2.164122 2.809677 4.124398 17 O 4.316419 2.910119 2.480508 3.743947 4.910643 18 S 3.965413 2.701414 2.984526 4.347369 5.220590 19 O 5.097936 3.904257 4.308045 5.704423 6.570244 6 7 8 9 10 6 C 0.000000 7 H 2.152106 0.000000 8 H 3.402874 4.966656 0.000000 9 H 2.161826 4.302985 2.477675 0.000000 10 H 1.089164 2.479198 4.301516 2.489947 0.000000 11 C 3.777990 2.681583 4.688871 5.383825 4.644235 12 H 4.267039 3.110860 5.131238 5.851601 5.088619 13 H 4.030029 2.417469 5.534424 5.887283 4.715330 14 C 4.314117 4.728031 2.656717 4.639430 5.403066 15 H 4.809230 5.410244 2.662885 4.836066 5.874320 16 H 4.796088 5.362559 2.736328 4.867813 5.861644 17 O 5.139998 4.967366 4.059380 5.866080 6.206588 18 S 5.064264 4.329097 4.941433 6.263292 6.031960 19 O 6.313528 5.261945 6.276104 7.630633 7.236262 11 12 13 14 15 11 C 0.000000 12 H 1.112278 0.000000 13 H 1.105314 1.756852 0.000000 14 C 3.029466 3.409058 4.057360 0.000000 15 H 3.815815 3.926353 4.901085 1.114629 0.000000 16 H 3.756881 4.324169 4.668386 1.110131 1.806495 17 O 2.615584 2.813181 3.619122 1.421796 1.979880 18 S 1.822441 2.442901 2.424170 2.626077 3.537212 19 O 2.655690 2.815363 2.997021 3.787254 4.486602 16 17 18 19 16 H 0.000000 17 O 2.063124 0.000000 18 S 2.982608 1.733068 0.000000 19 O 4.190612 2.517505 1.464121 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 -1.713832 -1.506139 0.091718 2 6 0 -0.598038 -0.649702 0.160851 3 6 0 -0.788272 0.739206 0.064654 4 6 0 -2.088348 1.249671 -0.097739 5 6 0 -3.186528 0.394839 -0.165747 6 6 0 -2.997256 -0.989573 -0.070029 7 1 0 -1.571071 -2.582786 0.173342 8 1 0 -2.240715 2.326707 -0.167428 9 1 0 -4.188867 0.800739 -0.289881 10 1 0 -3.853715 -1.660641 -0.119251 11 6 0 0.747455 -1.248201 0.358299 12 1 0 0.977793 -1.330647 1.443337 13 1 0 0.819476 -2.282494 -0.024808 14 6 0 0.335532 1.743408 0.116926 15 1 0 0.176839 2.479838 0.938439 16 1 0 0.410634 2.295354 -0.843338 17 8 0 1.617101 1.217327 0.436808 18 16 0 1.989856 -0.208034 -0.475838 19 8 0 3.303855 -0.607149 0.031866 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4259174 0.6844497 0.5534641 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7303955858 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 3\exo\exo_pm6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001474 -0.000626 0.000530 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.720163081035E-01 A.U. after 16 cycles NFock= 15 Conv=0.88D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000126045 -0.000165709 0.000088344 2 6 0.000606843 0.000020622 0.000011533 3 6 -0.000048736 0.000509294 -0.000166009 4 6 -0.000048511 0.000138422 0.000104799 5 6 0.000140960 -0.000210009 -0.000001232 6 6 0.000309279 0.000193290 0.000068465 7 1 0.000047068 -0.000065365 0.000068292 8 1 0.000014397 0.000026650 0.000055670 9 1 0.000027047 0.000027258 0.000004146 10 1 0.000008390 -0.000021445 0.000024564 11 6 -0.000995107 -0.000802748 0.000559255 12 1 -0.000077717 0.000324140 -0.000097677 13 1 0.000235193 -0.000165863 -0.000251334 14 6 0.000296449 0.000545145 -0.000461781 15 1 0.000171663 -0.000185978 -0.000026424 16 1 -0.000191690 0.000116280 0.000022987 17 8 0.000145756 -0.000903128 0.001812726 18 16 -0.000906115 0.000906818 -0.003210949 19 8 0.000390875 -0.000287676 0.001394626 ------------------------------------------------------------------- Cartesian Forces: Max 0.003210949 RMS 0.000623320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001115082 RMS 0.000300639 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 2 3 4 5 6 DE= -1.45D-04 DEPred=-1.09D-04 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 2.24D-01 DXNew= 9.5540D-01 6.7196D-01 Trust test= 1.34D+00 RLast= 2.24D-01 DXMaxT set to 6.72D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00232 0.01204 0.01450 0.01623 0.02055 Eigenvalues --- 0.02068 0.02091 0.02127 0.02127 0.02155 Eigenvalues --- 0.02273 0.04832 0.05596 0.06774 0.06886 Eigenvalues --- 0.07569 0.09634 0.11521 0.12308 0.12810 Eigenvalues --- 0.14886 0.16000 0.16000 0.16002 0.16013 Eigenvalues --- 0.20346 0.21804 0.22001 0.22677 0.23548 Eigenvalues --- 0.24296 0.24715 0.30739 0.32383 0.32481 Eigenvalues --- 0.32506 0.32668 0.33470 0.34107 0.34837 Eigenvalues --- 0.34952 0.34959 0.35017 0.39804 0.41107 Eigenvalues --- 0.41800 0.44194 0.45815 0.45993 0.46380 Eigenvalues --- 0.48484 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-2.14537453D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.62588 -0.91929 0.29341 Iteration 1 RMS(Cart)= 0.02731168 RMS(Int)= 0.00041938 Iteration 2 RMS(Cart)= 0.00054350 RMS(Int)= 0.00008207 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00008207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66127 0.00027 -0.00152 0.00179 0.00025 2.66151 R2 2.63221 0.00034 -0.00009 0.00114 0.00106 2.63327 R3 2.05816 0.00005 -0.00013 0.00032 0.00019 2.05835 R4 2.65539 0.00054 -0.00056 0.00248 0.00186 2.65726 R5 2.80771 0.00112 -0.00131 0.00418 0.00285 2.81057 R6 2.65716 0.00017 -0.00084 0.00128 0.00042 2.65758 R7 2.84972 -0.00004 -0.00025 0.00154 0.00130 2.85102 R8 2.63301 0.00023 -0.00003 0.00086 0.00085 2.63385 R9 2.05978 0.00003 -0.00006 0.00022 0.00016 2.05994 R10 2.64668 -0.00004 -0.00040 0.00033 -0.00003 2.64666 R11 2.05698 0.00004 0.00004 0.00011 0.00015 2.05713 R12 2.05822 0.00002 -0.00001 0.00009 0.00008 2.05830 R13 2.10190 0.00009 -0.00029 0.00036 0.00008 2.10198 R14 2.08874 0.00007 -0.00064 -0.00007 -0.00071 2.08804 R15 3.44391 -0.00002 -0.00186 0.00035 -0.00154 3.44238 R16 2.10634 -0.00008 0.00031 -0.00036 -0.00005 2.10629 R17 2.09784 0.00011 -0.00019 0.00043 0.00024 2.09808 R18 2.68681 0.00023 -0.00014 0.00024 0.00011 2.68692 R19 3.27502 -0.00089 0.00529 0.00033 0.00566 3.28068 R20 2.76679 -0.00084 -0.00106 -0.00027 -0.00134 2.76545 A1 2.10622 0.00003 -0.00021 -0.00016 -0.00042 2.10580 A2 2.08706 0.00005 -0.00018 0.00072 0.00056 2.08763 A3 2.08988 -0.00008 0.00038 -0.00055 -0.00014 2.08974 A4 2.08344 -0.00014 0.00069 -0.00022 0.00052 2.08395 A5 2.07037 0.00011 0.00133 0.00229 0.00383 2.07420 A6 2.12922 0.00002 -0.00201 -0.00202 -0.00430 2.12493 A7 2.08508 0.00000 -0.00030 -0.00031 -0.00058 2.08450 A8 2.15909 -0.00010 0.00048 -0.00034 -0.00009 2.15900 A9 2.03900 0.00010 -0.00018 0.00064 0.00066 2.03965 A10 2.10789 0.00002 -0.00002 0.00005 -0.00002 2.10787 A11 2.08903 0.00001 -0.00015 0.00037 0.00024 2.08927 A12 2.08625 -0.00003 0.00017 -0.00041 -0.00022 2.08604 A13 2.09047 0.00005 -0.00001 0.00042 0.00042 2.09088 A14 2.09736 -0.00004 0.00005 -0.00035 -0.00030 2.09706 A15 2.09535 -0.00001 -0.00004 -0.00007 -0.00012 2.09524 A16 2.09328 0.00004 -0.00014 0.00022 0.00008 2.09336 A17 2.09589 -0.00003 0.00011 -0.00019 -0.00009 2.09580 A18 2.09401 -0.00001 0.00003 -0.00001 0.00001 2.09403 A19 1.92520 0.00001 0.00078 0.00045 0.00126 1.92646 A20 1.97130 -0.00015 0.00146 0.00202 0.00363 1.97493 A21 1.90352 -0.00002 -0.00860 -0.00534 -0.01425 1.88927 A22 1.82891 0.00002 0.00062 0.00007 0.00064 1.82955 A23 1.92583 -0.00022 0.00088 -0.00026 0.00060 1.92643 A24 1.90818 0.00034 0.00541 0.00336 0.00891 1.91709 A25 1.93844 -0.00008 -0.00105 -0.00057 -0.00155 1.93688 A26 1.92999 0.00013 -0.00063 0.00124 0.00068 1.93066 A27 2.01876 -0.00014 0.00060 0.00142 0.00176 2.02051 A28 1.89512 0.00004 -0.00045 0.00035 -0.00012 1.89500 A29 1.77928 0.00029 0.00216 -0.00019 0.00206 1.78134 A30 1.89399 -0.00022 -0.00050 -0.00245 -0.00287 1.89112 A31 1.96028 0.00085 -0.00221 0.00298 0.00056 1.96083 A32 1.65265 0.00016 -0.00472 -0.00204 -0.00701 1.64564 A33 1.87289 0.00065 0.00670 0.00346 0.01033 1.88322 A34 1.80762 0.00095 -0.00190 0.00468 0.00288 1.81051 D1 -0.00029 -0.00004 -0.00110 -0.00098 -0.00210 -0.00240 D2 3.12274 -0.00003 -0.00063 0.00189 0.00125 3.12399 D3 -3.13368 -0.00005 0.00045 -0.00360 -0.00317 -3.13685 D4 -0.01065 -0.00004 0.00092 -0.00073 0.00019 -0.01046 D5 0.00019 0.00000 0.00041 0.00022 0.00063 0.00082 D6 -3.13833 -0.00001 0.00160 -0.00215 -0.00054 -3.13888 D7 3.13356 0.00001 -0.00114 0.00285 0.00170 3.13526 D8 -0.00496 0.00000 0.00005 0.00048 0.00052 -0.00443 D9 0.00090 0.00005 0.00083 0.00125 0.00210 0.00300 D10 -3.13402 0.00013 0.00047 0.00306 0.00357 -3.13045 D11 -3.12148 0.00004 0.00031 -0.00177 -0.00145 -3.12293 D12 0.02679 0.00012 -0.00006 0.00004 0.00002 0.02681 D13 -1.57158 -0.00014 -0.02519 -0.02105 -0.04624 -1.61781 D14 0.46848 -0.00019 -0.02295 -0.01940 -0.04230 0.42618 D15 2.59392 0.00013 -0.02120 -0.01757 -0.03869 2.55523 D16 1.55094 -0.00013 -0.02467 -0.01808 -0.04275 1.50820 D17 -2.69218 -0.00019 -0.02243 -0.01642 -0.03881 -2.73099 D18 -0.56675 0.00014 -0.02068 -0.01460 -0.03519 -0.60194 D19 -0.00142 -0.00002 0.00011 -0.00076 -0.00066 -0.00208 D20 3.13592 0.00003 -0.00087 0.00167 0.00081 3.13673 D21 3.13394 -0.00010 0.00046 -0.00246 -0.00203 3.13191 D22 -0.01190 -0.00005 -0.00052 -0.00002 -0.00056 -0.01246 D23 -2.14616 0.00004 0.01667 0.01716 0.03385 -2.11230 D24 2.03176 -0.00004 0.01836 0.01626 0.03458 2.06635 D25 -0.12958 0.00026 0.01909 0.01744 0.03655 -0.09304 D26 1.00195 0.00012 0.01631 0.01894 0.03529 1.03724 D27 -1.10331 0.00004 0.01800 0.01804 0.03602 -1.06729 D28 3.01852 0.00034 0.01873 0.01922 0.03798 3.05651 D29 0.00132 -0.00002 -0.00080 -0.00001 -0.00081 0.00051 D30 3.13976 0.00002 -0.00108 0.00173 0.00065 3.14041 D31 -3.13603 -0.00007 0.00018 -0.00244 -0.00228 -3.13831 D32 0.00242 -0.00003 -0.00011 -0.00071 -0.00082 0.00159 D33 -0.00069 0.00003 0.00054 0.00028 0.00083 0.00014 D34 3.13783 0.00004 -0.00065 0.00265 0.00201 3.13983 D35 -3.13914 -0.00001 0.00082 -0.00145 -0.00063 -3.13977 D36 -0.00062 0.00000 -0.00036 0.00092 0.00055 -0.00007 D37 1.03267 -0.00055 0.02190 0.01296 0.03484 1.06751 D38 2.87908 0.00062 0.01943 0.01782 0.03721 2.91630 D39 -1.08464 -0.00042 0.02594 0.01601 0.04200 -1.04264 D40 0.76177 0.00075 0.02347 0.02087 0.04437 0.80614 D41 -3.08729 -0.00052 0.02165 0.01416 0.03576 -3.05153 D42 -1.24088 0.00065 0.01918 0.01902 0.03814 -1.20275 D43 0.81794 -0.00031 -0.01514 -0.01582 -0.03100 0.78694 D44 2.92304 -0.00028 -0.01464 -0.01590 -0.03056 2.89248 D45 -1.36210 -0.00019 -0.01434 -0.01653 -0.03085 -1.39295 D46 -1.20317 0.00027 -0.00570 0.00039 -0.00520 -1.20837 D47 -3.10698 -0.00061 -0.01118 -0.00343 -0.01446 -3.12144 Item Value Threshold Converged? Maximum Force 0.001115 0.000450 NO RMS Force 0.000301 0.000300 NO Maximum Displacement 0.151299 0.001800 NO RMS Displacement 0.027402 0.001200 NO Predicted change in Energy=-4.842875D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.708559 -1.457882 -0.125828 2 6 0 0.551761 -0.669247 -0.279126 3 6 0 0.640928 0.725138 -0.120937 4 6 0 1.883959 1.307987 0.183893 5 6 0 3.023811 0.519818 0.332673 6 6 0 2.934727 -0.869204 0.177016 7 1 0 1.644293 -2.537873 -0.251990 8 1 0 1.959069 2.388931 0.302988 9 1 0 3.981150 0.981708 0.567586 10 1 0 3.823957 -1.487784 0.291016 11 6 0 -0.731379 -1.337220 -0.624655 12 1 0 -0.875396 -1.352488 -1.727506 13 1 0 -0.764167 -2.398972 -0.320515 14 6 0 -0.536828 1.659230 -0.249483 15 1 0 -0.362871 2.412492 -1.052397 16 1 0 -0.716481 2.195667 0.705835 17 8 0 -1.758287 1.060512 -0.663306 18 16 0 -2.085597 -0.421688 0.179227 19 8 0 -3.347034 -0.881164 -0.403216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408413 0.000000 3 C 2.430110 1.406159 0.000000 4 C 2.788677 2.428702 1.406329 0.000000 5 C 2.418968 2.810552 2.434348 1.393775 0.000000 6 C 1.393465 2.434456 2.809309 2.417503 1.400552 7 H 1.089233 2.164747 3.416308 3.877896 3.405052 8 H 3.878737 3.416405 2.164582 1.090075 2.151311 9 H 3.405450 3.899139 3.420084 2.156823 1.088588 10 H 2.156284 3.420867 3.898513 3.404615 2.161582 11 C 2.493328 1.487288 2.527900 3.806687 4.297269 12 H 3.041924 2.145087 3.032628 4.283178 4.791000 13 H 2.652909 2.173782 3.431353 4.583508 4.826465 14 C 3.843623 2.570546 1.508695 2.484229 3.783559 15 H 4.486552 3.306299 2.173107 2.792238 4.119497 16 H 4.463283 3.284252 2.165309 2.796907 4.115520 17 O 4.318589 2.911354 2.482513 3.747659 4.914549 18 S 3.944918 2.688314 2.973087 4.330031 5.197695 19 O 5.095936 3.906521 4.308564 5.700909 6.564446 6 7 8 9 10 6 C 0.000000 7 H 2.152609 0.000000 8 H 3.403413 4.967946 0.000000 9 H 2.161809 4.303494 2.477721 0.000000 10 H 1.089205 2.479612 4.301961 2.489899 0.000000 11 C 3.781805 2.687800 4.688628 5.385796 4.648893 12 H 4.286934 3.151367 5.114226 5.856787 5.116312 13 H 4.033553 2.413435 5.543355 5.893705 4.717533 14 C 4.315851 4.730007 2.658418 4.640987 5.404839 15 H 4.811979 5.401433 2.688686 4.852011 5.877622 16 H 4.796290 5.375601 2.712601 4.853921 5.861353 17 O 5.143377 4.969418 4.064130 5.870472 6.210153 18 S 5.040231 4.310020 4.926887 6.239051 6.005988 19 O 6.308513 5.261264 6.272716 7.623321 7.230011 11 12 13 14 15 11 C 0.000000 12 H 1.112320 0.000000 13 H 1.104941 1.757022 0.000000 14 C 3.026106 3.371888 4.065186 0.000000 15 H 3.791978 3.859213 4.883327 1.114601 0.000000 16 H 3.775144 4.305323 4.708118 1.110257 1.806497 17 O 2.608669 2.781113 3.615773 1.421857 1.981522 18 S 1.821629 2.442665 2.430139 2.629201 3.537974 19 O 2.664333 2.843394 2.996962 3.791371 4.491640 16 17 18 19 16 H 0.000000 17 O 2.061184 0.000000 18 S 3.000390 1.736062 0.000000 19 O 4.197224 2.522275 1.463414 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 -1.709770 -1.506277 0.098525 2 6 0 -0.596287 -0.647958 0.182620 3 6 0 -0.786035 0.741316 0.076812 4 6 0 -2.084351 1.249443 -0.107429 5 6 0 -3.180634 0.392577 -0.188382 6 6 0 -2.991517 -0.991285 -0.084919 7 1 0 -1.567272 -2.582722 0.184491 8 1 0 -2.237106 2.325939 -0.185446 9 1 0 -4.181383 0.796890 -0.330006 10 1 0 -3.846352 -1.663504 -0.146131 11 6 0 0.750665 -1.239454 0.401433 12 1 0 0.986383 -1.274655 1.487919 13 1 0 0.824995 -2.288295 0.061871 14 6 0 0.337063 1.746761 0.139197 15 1 0 0.183181 2.465343 0.977228 16 1 0 0.402627 2.319087 -0.809917 17 8 0 1.623971 1.218488 0.433258 18 16 0 1.973055 -0.216111 -0.479966 19 8 0 3.304934 -0.607369 -0.016720 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4146190 0.6863235 0.5552999 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7335509666 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 3\exo\exo_pm6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001173 -0.000451 0.000107 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721007743639E-01 A.U. after 16 cycles NFock= 15 Conv=0.86D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000383328 0.000253534 0.000049070 2 6 0.000433783 -0.000142607 -0.000089988 3 6 0.000055120 0.000172397 0.000005631 4 6 -0.000238607 -0.000186627 0.000050392 5 6 -0.000131563 -0.000211233 -0.000043561 6 6 -0.000076481 0.000217005 0.000027128 7 1 0.000010402 0.000047964 0.000019403 8 1 -0.000008549 -0.000039038 0.000001625 9 1 -0.000008870 0.000021775 -0.000032500 10 1 -0.000031805 -0.000008256 -0.000015606 11 6 -0.000054613 -0.000375096 0.000270078 12 1 0.000046118 0.000202155 0.000027227 13 1 0.000180248 0.000068034 -0.000138376 14 6 0.000586187 0.000183809 -0.000510846 15 1 0.000105296 -0.000213296 -0.000023758 16 1 -0.000160685 0.000014255 0.000001462 17 8 -0.000015031 -0.001478121 0.002026210 18 16 -0.001097608 0.001853941 -0.002492147 19 8 0.000789988 -0.000380595 0.000868555 ------------------------------------------------------------------- Cartesian Forces: Max 0.002492147 RMS 0.000598050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001713608 RMS 0.000270205 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 4 5 6 7 DE= -8.45D-05 DEPred=-4.84D-05 R= 1.74D+00 TightC=F SS= 1.41D+00 RLast= 1.74D-01 DXNew= 1.1301D+00 5.2334D-01 Trust test= 1.74D+00 RLast= 1.74D-01 DXMaxT set to 6.72D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00158 0.01217 0.01455 0.01626 0.02053 Eigenvalues --- 0.02068 0.02093 0.02126 0.02127 0.02156 Eigenvalues --- 0.02295 0.04910 0.05614 0.06515 0.06911 Eigenvalues --- 0.07348 0.09470 0.11220 0.11919 0.12425 Eigenvalues --- 0.15294 0.16000 0.16000 0.16008 0.16011 Eigenvalues --- 0.19938 0.21401 0.22000 0.22656 0.23540 Eigenvalues --- 0.24301 0.24708 0.30844 0.32384 0.32477 Eigenvalues --- 0.32506 0.32692 0.32937 0.34831 0.34932 Eigenvalues --- 0.34952 0.35015 0.35811 0.39823 0.41121 Eigenvalues --- 0.42329 0.44167 0.45825 0.46092 0.46691 Eigenvalues --- 0.51567 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.63302271D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.74135 -0.49305 -0.81243 0.56413 Iteration 1 RMS(Cart)= 0.02277190 RMS(Int)= 0.00028995 Iteration 2 RMS(Cart)= 0.00036690 RMS(Int)= 0.00008626 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00008626 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66151 -0.00054 -0.00076 -0.00085 -0.00159 2.65992 R2 2.63327 -0.00013 0.00069 -0.00052 0.00016 2.63343 R3 2.05835 -0.00005 0.00006 -0.00016 -0.00010 2.05825 R4 2.65726 -0.00020 0.00001 0.00023 0.00027 2.65753 R5 2.81057 -0.00006 0.00091 -0.00058 0.00047 2.81104 R6 2.65758 -0.00040 -0.00023 -0.00074 -0.00097 2.65661 R7 2.85102 -0.00041 -0.00009 -0.00040 -0.00060 2.85042 R8 2.63385 -0.00015 0.00055 -0.00047 0.00006 2.63391 R9 2.05994 -0.00004 0.00008 -0.00014 -0.00006 2.05988 R10 2.64666 -0.00026 -0.00035 -0.00033 -0.00071 2.64595 R11 2.05713 -0.00001 0.00016 -0.00011 0.00004 2.05718 R12 2.05830 -0.00002 0.00007 -0.00014 -0.00007 2.05823 R13 2.10198 -0.00004 0.00029 -0.00045 -0.00016 2.10182 R14 2.08804 -0.00011 -0.00046 -0.00063 -0.00108 2.08695 R15 3.44238 0.00009 -0.00158 0.00158 0.00010 3.44248 R16 2.10629 -0.00011 -0.00032 -0.00029 -0.00061 2.10569 R17 2.09808 0.00003 0.00011 0.00018 0.00029 2.09837 R18 2.68692 0.00007 0.00076 -0.00003 0.00059 2.68751 R19 3.28068 -0.00171 -0.00110 -0.00201 -0.00313 3.27755 R20 2.76545 -0.00091 -0.00323 0.00057 -0.00266 2.76279 A1 2.10580 -0.00001 -0.00020 -0.00045 -0.00060 2.10519 A2 2.08763 0.00001 0.00027 0.00037 0.00062 2.08825 A3 2.08974 -0.00001 -0.00008 0.00008 -0.00002 2.08972 A4 2.08395 0.00004 0.00061 0.00036 0.00089 2.08484 A5 2.07420 -0.00007 0.00166 0.00138 0.00285 2.07706 A6 2.12493 0.00003 -0.00225 -0.00173 -0.00371 2.12122 A7 2.08450 0.00005 -0.00038 -0.00003 -0.00038 2.08412 A8 2.15900 -0.00010 0.00011 -0.00048 -0.00035 2.15865 A9 2.03965 0.00005 0.00026 0.00052 0.00073 2.04038 A10 2.10787 -0.00004 0.00006 -0.00034 -0.00026 2.10761 A11 2.08927 0.00002 0.00002 0.00027 0.00029 2.08956 A12 2.08604 0.00003 -0.00008 0.00007 -0.00002 2.08602 A13 2.09088 -0.00002 0.00006 0.00026 0.00031 2.09119 A14 2.09706 -0.00001 -0.00010 -0.00037 -0.00046 2.09660 A15 2.09524 0.00004 0.00004 0.00011 0.00016 2.09539 A16 2.09336 -0.00001 -0.00015 0.00020 0.00004 2.09340 A17 2.09580 -0.00002 0.00002 -0.00036 -0.00035 2.09545 A18 2.09403 0.00003 0.00013 0.00017 0.00030 2.09433 A19 1.92646 -0.00005 -0.00111 0.00061 -0.00051 1.92594 A20 1.97493 -0.00018 0.00050 0.00143 0.00180 1.97673 A21 1.88927 0.00010 -0.00754 -0.00253 -0.00975 1.87952 A22 1.82955 0.00005 0.00133 -0.00011 0.00127 1.83083 A23 1.92643 -0.00013 0.00056 -0.00026 0.00019 1.92663 A24 1.91709 0.00020 0.00670 0.00096 0.00749 1.92458 A25 1.93688 -0.00010 -0.00120 -0.00034 -0.00154 1.93534 A26 1.93066 0.00015 0.00028 0.00048 0.00084 1.93150 A27 2.02051 -0.00014 0.00087 0.00182 0.00256 2.02307 A28 1.89500 0.00007 0.00071 0.00064 0.00134 1.89634 A29 1.78134 0.00023 0.00262 -0.00109 0.00157 1.78291 A30 1.89112 -0.00021 -0.00318 -0.00168 -0.00480 1.88632 A31 1.96083 0.00066 0.00342 0.00260 0.00603 1.96686 A32 1.64564 -0.00004 -0.00205 -0.00197 -0.00362 1.64201 A33 1.88322 -0.00003 0.00725 -0.00266 0.00475 1.88797 A34 1.81051 0.00078 0.01188 -0.00014 0.01151 1.82201 D1 -0.00240 -0.00005 -0.00201 -0.00076 -0.00276 -0.00515 D2 3.12399 -0.00006 -0.00032 0.00038 0.00008 3.12407 D3 -3.13685 -0.00002 -0.00159 -0.00128 -0.00287 -3.13972 D4 -0.01046 -0.00003 0.00010 -0.00014 -0.00003 -0.01050 D5 0.00082 0.00001 0.00060 0.00033 0.00093 0.00175 D6 -3.13888 0.00003 0.00120 -0.00057 0.00062 -3.13826 D7 3.13526 -0.00003 0.00019 0.00085 0.00104 3.13631 D8 -0.00443 0.00000 0.00078 -0.00005 0.00073 -0.00370 D9 0.00300 0.00006 0.00177 0.00064 0.00239 0.00539 D10 -3.13045 0.00009 0.00289 -0.00028 0.00257 -3.12788 D11 -3.12293 0.00008 0.00001 -0.00057 -0.00058 -3.12351 D12 0.02681 0.00010 0.00113 -0.00149 -0.00040 0.02641 D13 -1.61781 0.00000 -0.02448 -0.01215 -0.03656 -1.65438 D14 0.42618 -0.00008 -0.02311 -0.01097 -0.03415 0.39203 D15 2.55523 0.00013 -0.01969 -0.01061 -0.03040 2.52483 D16 1.50820 -0.00001 -0.02273 -0.01095 -0.03362 1.47458 D17 -2.73099 -0.00009 -0.02136 -0.00977 -0.03121 -2.76220 D18 -0.60194 0.00011 -0.01794 -0.00941 -0.02746 -0.62940 D19 -0.00208 -0.00003 -0.00016 -0.00009 -0.00024 -0.00232 D20 3.13673 -0.00001 0.00018 -0.00038 -0.00020 3.13653 D21 3.13191 -0.00005 -0.00120 0.00077 -0.00040 3.13151 D22 -0.01246 -0.00004 -0.00087 0.00047 -0.00037 -0.01283 D23 -2.11230 0.00011 0.01863 0.01518 0.03385 -2.07845 D24 2.06635 -0.00001 0.01834 0.01428 0.03263 2.09897 D25 -0.09304 0.00025 0.02173 0.01473 0.03645 -0.05658 D26 1.03724 0.00014 0.01973 0.01428 0.03403 1.07127 D27 -1.06729 0.00002 0.01944 0.01338 0.03280 -1.03449 D28 3.05651 0.00028 0.02283 0.01384 0.03663 3.09314 D29 0.00051 -0.00002 -0.00126 -0.00035 -0.00160 -0.00109 D30 3.14041 -0.00001 -0.00092 -0.00012 -0.00105 3.13936 D31 -3.13831 -0.00004 -0.00159 -0.00006 -0.00164 -3.13995 D32 0.00159 -0.00003 -0.00126 0.00018 -0.00108 0.00051 D33 0.00014 0.00003 0.00103 0.00023 0.00125 0.00139 D34 3.13983 0.00001 0.00043 0.00113 0.00156 3.14140 D35 -3.13977 0.00002 0.00070 0.00000 0.00070 -3.13907 D36 -0.00007 0.00000 0.00010 0.00090 0.00101 0.00094 D37 1.06751 -0.00034 0.01486 0.00844 0.02340 1.09091 D38 2.91630 0.00048 0.02787 0.00714 0.03517 2.95146 D39 -1.04264 -0.00026 0.02059 0.00944 0.03001 -1.01263 D40 0.80614 0.00055 0.03360 0.00814 0.04177 0.84792 D41 -3.05153 -0.00037 0.01481 0.00916 0.02398 -3.02754 D42 -1.20275 0.00044 0.02782 0.00786 0.03575 -1.16700 D43 0.78694 -0.00011 -0.02190 -0.01316 -0.03499 0.75196 D44 2.89248 -0.00015 -0.02111 -0.01335 -0.03443 2.85805 D45 -1.39295 -0.00004 -0.02033 -0.01378 -0.03406 -1.42701 D46 -1.20837 0.00027 0.00312 0.00299 0.00604 -1.20234 D47 -3.12144 0.00018 -0.00634 0.00635 0.00020 -3.12124 Item Value Threshold Converged? Maximum Force 0.001714 0.000450 NO RMS Force 0.000270 0.000300 YES Maximum Displacement 0.117875 0.001800 NO RMS Displacement 0.022815 0.001200 NO Predicted change in Energy=-3.320745D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.707247 -1.458806 -0.124868 2 6 0 0.553600 -0.669021 -0.287936 3 6 0 0.641703 0.725268 -0.127050 4 6 0 1.882294 1.306890 0.187544 5 6 0 3.020472 0.517646 0.343559 6 6 0 2.931552 -0.870947 0.187355 7 1 0 1.643002 -2.538811 -0.250467 8 1 0 1.957343 2.387573 0.308713 9 1 0 3.976408 0.979052 0.585143 10 1 0 3.819143 -1.490473 0.308429 11 6 0 -0.729930 -1.331683 -0.643179 12 1 0 -0.883038 -1.312821 -1.744663 13 1 0 -0.758351 -2.401564 -0.370834 14 6 0 -0.535139 1.659000 -0.262650 15 1 0 -0.368959 2.390548 -1.086569 16 1 0 -0.701721 2.219246 0.681483 17 8 0 -1.766360 1.056234 -0.641244 18 16 0 -2.070045 -0.430151 0.199350 19 8 0 -3.345047 -0.899219 -0.340839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407570 0.000000 3 C 2.430137 1.406303 0.000000 4 C 2.788784 2.428114 1.405817 0.000000 5 C 2.418748 2.809346 2.433746 1.393806 0.000000 6 C 1.393550 2.433379 2.808943 2.417420 1.400178 7 H 1.089181 2.164328 3.416437 3.877955 3.404735 8 H 3.878811 3.416029 2.164269 1.090041 2.151299 9 H 3.405342 3.897952 3.419340 2.156589 1.088610 10 H 2.156120 3.419680 3.898112 3.404591 2.161400 11 C 2.494922 1.487536 2.525630 3.804718 4.296414 12 H 3.058533 2.144868 3.015843 4.271226 4.790477 13 H 2.651125 2.174808 3.434626 4.586658 4.828213 14 C 3.842914 2.570150 1.508376 2.484077 3.783192 15 H 4.478060 3.293917 2.171468 2.804607 4.128107 16 H 4.470055 3.295101 2.165752 2.784511 4.106623 17 O 4.319492 2.912652 2.484492 3.749986 4.916673 18 S 3.928255 2.679183 2.965654 4.317226 5.180008 19 O 5.087775 3.905795 4.310318 5.698351 6.557114 6 7 8 9 10 6 C 0.000000 7 H 2.152631 0.000000 8 H 3.403199 4.967973 0.000000 9 H 2.161587 4.303300 2.477291 0.000000 10 H 1.089169 2.479308 4.301807 2.489951 0.000000 11 C 3.782659 2.691131 4.686192 5.384968 4.650251 12 H 4.298725 3.180653 5.096767 5.856184 5.133932 13 H 4.033577 2.408281 5.547307 5.895795 4.716454 14 C 4.315215 4.729277 2.658898 4.640597 5.404172 15 H 4.811819 5.389400 2.712656 4.865096 5.877801 16 H 4.795219 5.385663 2.690336 4.840687 5.859983 17 O 5.144995 4.969990 4.067044 5.872765 6.211718 18 S 5.020998 4.293659 4.916440 6.220473 5.984875 19 O 6.298848 5.251387 6.272181 7.615054 7.217808 11 12 13 14 15 11 C 0.000000 12 H 1.112234 0.000000 13 H 1.104367 1.757360 0.000000 14 C 3.021080 3.339029 4.068133 0.000000 15 H 3.765886 3.796354 4.860889 1.114281 0.000000 16 H 3.790069 4.288888 4.739459 1.110411 1.807231 17 O 2.603139 2.758661 3.611865 1.422170 1.982786 18 S 1.821682 2.442802 2.435596 2.633236 3.536046 19 O 2.667822 2.864137 2.991479 3.800813 4.498420 16 17 18 19 16 H 0.000000 17 O 2.058073 0.000000 18 S 3.020607 1.734405 0.000000 19 O 4.213922 2.531065 1.462005 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 -1.703745 -1.506774 0.102769 2 6 0 -0.594634 -0.645516 0.199514 3 6 0 -0.785560 0.743167 0.086398 4 6 0 -2.082222 1.247622 -0.114886 5 6 0 -3.175425 0.387772 -0.205775 6 6 0 -2.984424 -0.995063 -0.097223 7 1 0 -1.559756 -2.582728 0.191669 8 1 0 -2.236654 2.323422 -0.198521 9 1 0 -4.175361 0.789664 -0.359667 10 1 0 -3.836633 -1.669653 -0.167629 11 6 0 0.753205 -1.228895 0.435657 12 1 0 0.990893 -1.226100 1.522194 13 1 0 0.829610 -2.287657 0.131007 14 6 0 0.335107 1.750219 0.158161 15 1 0 0.187023 2.449103 1.013295 16 1 0 0.390169 2.342748 -0.779331 17 8 0 1.628854 1.222518 0.423336 18 16 0 1.961482 -0.219668 -0.480887 19 8 0 3.302795 -0.614931 -0.054151 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4049005 0.6882633 0.5569721 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.7985434506 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 3\exo\exo_pm6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001030 -0.000317 -0.000161 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721646282162E-01 A.U. after 16 cycles NFock= 15 Conv=0.58D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000164266 -0.000011282 -0.000006035 2 6 -0.000092899 -0.000275727 -0.000144619 3 6 -0.000081036 0.000119969 0.000132441 4 6 -0.000125737 0.000056138 0.000028690 5 6 0.000093838 -0.000075247 0.000016092 6 6 0.000081938 0.000060686 0.000041123 7 1 -0.000002284 0.000005281 -0.000015899 8 1 0.000002197 0.000003040 0.000007009 9 1 0.000016204 0.000013744 -0.000011814 10 1 0.000015042 -0.000014285 -0.000010862 11 6 0.000425341 -0.000096477 -0.000174557 12 1 -0.000019329 0.000000847 0.000050084 13 1 -0.000048553 0.000096355 -0.000016124 14 6 0.000387970 -0.000073848 -0.000322271 15 1 0.000006772 -0.000085932 -0.000102804 16 1 -0.000097266 0.000017352 -0.000013085 17 8 -0.000406324 -0.000943646 0.001141359 18 16 -0.000380354 0.001404249 -0.000523011 19 8 0.000388747 -0.000201218 -0.000075714 ------------------------------------------------------------------- Cartesian Forces: Max 0.001404249 RMS 0.000315903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001225263 RMS 0.000157847 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -6.39D-05 DEPred=-3.32D-05 R= 1.92D+00 TightC=F SS= 1.41D+00 RLast= 1.54D-01 DXNew= 1.1301D+00 4.6262D-01 Trust test= 1.92D+00 RLast= 1.54D-01 DXMaxT set to 6.72D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00144 0.01225 0.01457 0.01627 0.02045 Eigenvalues --- 0.02067 0.02092 0.02126 0.02127 0.02156 Eigenvalues --- 0.02220 0.04743 0.05445 0.05626 0.06925 Eigenvalues --- 0.07159 0.09462 0.10977 0.12150 0.12412 Eigenvalues --- 0.15993 0.15998 0.16000 0.16008 0.16722 Eigenvalues --- 0.18727 0.21374 0.22000 0.22656 0.23578 Eigenvalues --- 0.24286 0.24705 0.31036 0.31202 0.32399 Eigenvalues --- 0.32530 0.32667 0.32741 0.34836 0.34944 Eigenvalues --- 0.34957 0.35017 0.36042 0.39821 0.41127 Eigenvalues --- 0.42561 0.44154 0.44883 0.45836 0.46222 Eigenvalues --- 0.49805 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-6.15331897D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.17929 -1.62522 0.11918 0.78144 -0.45468 Iteration 1 RMS(Cart)= 0.01850031 RMS(Int)= 0.00022499 Iteration 2 RMS(Cart)= 0.00025566 RMS(Int)= 0.00011012 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00011012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65992 -0.00008 -0.00096 0.00032 -0.00067 2.65925 R2 2.63343 0.00012 -0.00019 0.00108 0.00091 2.63434 R3 2.05825 0.00000 -0.00012 0.00013 0.00001 2.05826 R4 2.65753 0.00004 0.00056 0.00005 0.00053 2.65805 R5 2.81104 -0.00025 0.00042 -0.00145 -0.00108 2.80996 R6 2.65661 -0.00002 -0.00075 0.00060 -0.00017 2.65644 R7 2.85042 -0.00011 -0.00052 0.00025 -0.00025 2.85016 R8 2.63391 0.00013 -0.00025 0.00110 0.00087 2.63479 R9 2.05988 0.00000 -0.00011 0.00015 0.00005 2.05993 R10 2.64595 0.00001 -0.00050 0.00040 -0.00004 2.64591 R11 2.05718 0.00002 -0.00006 0.00021 0.00015 2.05732 R12 2.05823 0.00002 -0.00012 0.00023 0.00011 2.05834 R13 2.10182 -0.00005 -0.00031 -0.00010 -0.00041 2.10141 R14 2.08695 -0.00010 -0.00085 -0.00022 -0.00106 2.08589 R15 3.44248 0.00027 0.00157 0.00071 0.00226 3.44474 R16 2.10569 0.00002 -0.00058 0.00060 0.00002 2.10570 R17 2.09837 0.00001 0.00033 -0.00007 0.00025 2.09863 R18 2.68751 0.00006 0.00023 0.00084 0.00112 2.68863 R19 3.27755 -0.00123 -0.00400 -0.00137 -0.00534 3.27221 R20 2.76279 -0.00025 -0.00077 -0.00010 -0.00086 2.76193 A1 2.10519 -0.00001 -0.00055 0.00003 -0.00058 2.10461 A2 2.08825 0.00000 0.00063 -0.00025 0.00041 2.08866 A3 2.08972 0.00001 -0.00008 0.00021 0.00017 2.08989 A4 2.08484 0.00003 0.00049 0.00030 0.00086 2.08570 A5 2.07706 0.00006 0.00211 0.00089 0.00329 2.08034 A6 2.12122 -0.00009 -0.00258 -0.00119 -0.00412 2.11710 A7 2.08412 0.00002 -0.00015 -0.00018 -0.00029 2.08383 A8 2.15865 -0.00009 -0.00061 0.00022 -0.00068 2.15797 A9 2.04038 0.00007 0.00076 -0.00003 0.00099 2.04137 A10 2.10761 -0.00002 -0.00035 0.00016 -0.00025 2.10736 A11 2.08956 0.00001 0.00037 -0.00012 0.00028 2.08984 A12 2.08602 0.00001 -0.00002 -0.00004 -0.00003 2.08599 A13 2.09119 -0.00001 0.00034 -0.00014 0.00022 2.09141 A14 2.09660 0.00000 -0.00051 0.00023 -0.00029 2.09631 A15 2.09539 0.00001 0.00017 -0.00009 0.00007 2.09546 A16 2.09340 0.00000 0.00020 -0.00017 0.00004 2.09344 A17 2.09545 0.00000 -0.00045 0.00027 -0.00019 2.09526 A18 2.09433 0.00001 0.00026 -0.00010 0.00015 2.09449 A19 1.92594 0.00003 0.00001 0.00108 0.00111 1.92706 A20 1.97673 -0.00002 0.00161 0.00062 0.00236 1.97909 A21 1.87952 0.00007 -0.00499 -0.00145 -0.00678 1.87274 A22 1.83083 0.00001 0.00048 0.00002 0.00046 1.83128 A23 1.92663 -0.00008 -0.00034 -0.00013 -0.00040 1.92623 A24 1.92458 -0.00002 0.00341 -0.00009 0.00352 1.92810 A25 1.93534 -0.00004 -0.00083 -0.00035 -0.00106 1.93428 A26 1.93150 0.00008 0.00099 -0.00069 0.00034 1.93184 A27 2.02307 0.00002 0.00237 0.00177 0.00384 2.02691 A28 1.89634 0.00004 0.00121 -0.00008 0.00111 1.89745 A29 1.78291 0.00006 -0.00035 0.00080 0.00054 1.78345 A30 1.88632 -0.00016 -0.00355 -0.00145 -0.00489 1.88143 A31 1.96686 0.00021 0.00540 0.00142 0.00651 1.97338 A32 1.64201 0.00001 -0.00206 0.00076 -0.00176 1.64025 A33 1.88797 -0.00043 -0.00044 -0.00107 -0.00153 1.88644 A34 1.82201 0.00011 0.00620 -0.00136 0.00504 1.82705 D1 -0.00515 -0.00003 -0.00173 0.00013 -0.00163 -0.00678 D2 3.12407 -0.00005 0.00054 -0.00030 0.00024 3.12431 D3 -3.13972 0.00000 -0.00260 0.00161 -0.00100 -3.14071 D4 -0.01050 -0.00001 -0.00033 0.00119 0.00087 -0.00962 D5 0.00175 0.00000 0.00062 -0.00007 0.00056 0.00231 D6 -3.13826 0.00002 -0.00051 0.00147 0.00096 -3.13729 D7 3.13631 -0.00003 0.00149 -0.00156 -0.00007 3.13624 D8 -0.00370 -0.00001 0.00035 -0.00002 0.00033 -0.00337 D9 0.00539 0.00004 0.00153 -0.00011 0.00143 0.00683 D10 -3.12788 0.00003 0.00115 -0.00228 -0.00107 -3.12895 D11 -3.12351 0.00006 -0.00084 0.00030 -0.00053 -3.12404 D12 0.02641 0.00005 -0.00122 -0.00186 -0.00303 0.02337 D13 -1.65438 0.00003 -0.02267 -0.00503 -0.02776 -1.68213 D14 0.39203 0.00005 -0.02111 -0.00388 -0.02491 0.36712 D15 2.52483 0.00006 -0.01925 -0.00462 -0.02374 2.50109 D16 1.47458 0.00002 -0.02033 -0.00545 -0.02581 1.44876 D17 -2.76220 0.00004 -0.01877 -0.00430 -0.02297 -2.78517 D18 -0.62940 0.00005 -0.01690 -0.00504 -0.02180 -0.65120 D19 -0.00232 -0.00003 -0.00024 0.00005 -0.00019 -0.00251 D20 3.13653 -0.00001 -0.00009 -0.00039 -0.00047 3.13605 D21 3.13151 -0.00002 0.00011 0.00207 0.00214 3.13364 D22 -0.01283 -0.00001 0.00025 0.00164 0.00186 -0.01098 D23 -2.07845 0.00011 0.02493 0.00961 0.03453 -2.04392 D24 2.09897 0.00003 0.02329 0.01040 0.03361 2.13258 D25 -0.05658 0.00017 0.02544 0.01157 0.03699 -0.01959 D26 1.07127 0.00011 0.02456 0.00750 0.03209 1.10336 D27 -1.03449 0.00002 0.02293 0.00828 0.03117 -1.00332 D28 3.09314 0.00016 0.02507 0.00945 0.03455 3.12769 D29 -0.00109 0.00000 -0.00088 0.00001 -0.00088 -0.00197 D30 3.13936 0.00000 -0.00030 -0.00081 -0.00111 3.13825 D31 -3.13995 -0.00002 -0.00102 0.00044 -0.00060 -3.14054 D32 0.00051 -0.00002 -0.00044 -0.00038 -0.00083 -0.00032 D33 0.00139 0.00002 0.00069 0.00000 0.00069 0.00208 D34 3.14140 0.00000 0.00182 -0.00154 0.00029 -3.14150 D35 -3.13907 0.00002 0.00011 0.00082 0.00093 -3.13814 D36 0.00094 -0.00001 0.00124 -0.00071 0.00053 0.00146 D37 1.09091 0.00002 0.01386 0.00449 0.01827 1.10918 D38 2.95146 0.00007 0.01973 0.00314 0.02274 2.97421 D39 -1.01263 -0.00002 0.01714 0.00415 0.02133 -0.99130 D40 0.84792 0.00003 0.02302 0.00279 0.02580 0.87372 D41 -3.02754 0.00003 0.01469 0.00425 0.01894 -3.00861 D42 -1.16700 0.00008 0.02057 0.00289 0.02341 -1.14359 D43 0.75196 -0.00004 -0.02430 -0.01222 -0.03665 0.71530 D44 2.85805 -0.00004 -0.02428 -0.01113 -0.03551 2.82253 D45 -1.42701 -0.00003 -0.02446 -0.01141 -0.03591 -1.46291 D46 -1.20234 0.00012 0.00619 0.00512 0.01150 -1.19083 D47 -3.12124 0.00054 0.00659 0.00624 0.01278 -3.10846 Item Value Threshold Converged? Maximum Force 0.001225 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.078408 0.001800 NO RMS Displacement 0.018518 0.001200 NO Predicted change in Energy=-1.443835D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.706799 -1.460062 -0.124743 2 6 0 0.555128 -0.669322 -0.293975 3 6 0 0.641994 0.724970 -0.130036 4 6 0 1.880811 1.305944 0.192247 5 6 0 3.018279 0.515821 0.353048 6 6 0 2.929885 -0.872574 0.195010 7 1 0 1.642859 -2.539916 -0.251837 8 1 0 1.955605 2.386436 0.315482 9 1 0 3.973180 0.976932 0.599594 10 1 0 3.816662 -1.492580 0.320060 11 6 0 -0.728738 -1.326030 -0.656592 12 1 0 -0.890701 -1.280609 -1.755814 13 1 0 -0.756055 -2.401455 -0.409411 14 6 0 -0.534248 1.658065 -0.273497 15 1 0 -0.376416 2.367528 -1.118123 16 1 0 -0.687643 2.242100 0.658536 17 8 0 -1.775487 1.053497 -0.617115 18 16 0 -2.058325 -0.436906 0.217791 19 8 0 -3.339415 -0.913877 -0.299347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407216 0.000000 3 C 2.430679 1.406582 0.000000 4 C 2.789543 2.428070 1.405725 0.000000 5 C 2.419169 2.808971 2.433895 1.394269 0.000000 6 C 1.394031 2.433082 2.809314 2.417955 1.400154 7 H 1.089186 2.164268 3.417023 3.878720 3.405172 8 H 3.879594 3.416202 2.164378 1.090066 2.151717 9 H 3.405890 3.897653 3.419451 2.156894 1.088689 10 H 2.156485 3.419415 3.898542 3.405230 2.161523 11 C 2.496532 1.486966 2.522453 3.802309 4.295570 12 H 3.072394 2.145009 3.002441 4.262214 4.791095 13 H 2.651963 2.175502 3.436150 4.589102 4.830884 14 C 3.842804 2.569804 1.508242 2.484636 3.783878 15 H 4.469568 3.281684 2.170593 2.817641 4.137284 16 H 4.478045 3.305773 2.165980 2.773224 4.099661 17 O 4.322814 2.916211 2.487849 3.753306 4.920417 18 S 3.916675 2.673211 2.960180 4.307548 5.167001 19 O 5.078689 3.902217 4.308840 5.693858 6.549041 6 7 8 9 10 6 C 0.000000 7 H 2.153169 0.000000 8 H 3.403657 4.968763 0.000000 9 H 2.161672 4.303900 2.477505 0.000000 10 H 1.089228 2.479798 4.302362 2.490206 0.000000 11 C 3.783698 2.694776 4.683271 5.384206 4.652123 12 H 4.309186 3.204173 5.083202 5.856772 5.149121 13 H 4.035958 2.408067 5.549998 5.898920 4.718890 14 C 4.315536 4.728986 2.660224 4.641459 5.404562 15 H 4.811882 5.376888 2.737500 4.878862 5.877985 16 H 4.796099 5.397008 2.669323 4.829845 5.860987 17 O 5.148769 4.973040 4.070321 5.876514 6.215539 18 S 5.007251 4.282752 4.908405 6.206752 5.969956 19 O 6.288896 5.241118 6.269555 7.606399 7.206109 11 12 13 14 15 11 C 0.000000 12 H 1.112018 0.000000 13 H 1.103805 1.757051 0.000000 14 C 3.014865 3.310608 4.067847 0.000000 15 H 3.738918 3.738989 4.836279 1.114290 0.000000 16 H 3.802999 4.275488 4.765270 1.110546 1.808068 17 O 2.599882 2.743634 3.608195 1.422762 1.983705 18 S 1.822879 2.443419 2.439004 2.636869 3.532468 19 O 2.667045 2.872627 2.983078 3.805853 4.496373 16 17 18 19 16 H 0.000000 17 O 2.055108 0.000000 18 S 3.041397 1.731579 0.000000 19 O 4.231976 2.533260 1.461549 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 -1.699776 -1.507324 0.106379 2 6 0 -0.593563 -0.643972 0.212084 3 6 0 -0.784744 0.744509 0.093588 4 6 0 -2.080096 1.246854 -0.120362 5 6 0 -3.171583 0.384895 -0.218692 6 6 0 -2.979718 -0.997468 -0.106028 7 1 0 -1.555020 -2.582908 0.198524 8 1 0 -2.235403 2.322248 -0.207843 9 1 0 -4.170802 0.785319 -0.381372 10 1 0 -3.830357 -1.673475 -0.182486 11 6 0 0.754670 -1.219697 0.460831 12 1 0 0.995658 -1.188215 1.545965 13 1 0 0.834483 -2.284895 0.182682 14 6 0 0.334540 1.752107 0.175725 15 1 0 0.194154 2.429882 1.048968 16 1 0 0.378207 2.366165 -0.748579 17 8 0 1.635474 1.225911 0.410114 18 16 0 1.952719 -0.222490 -0.484233 19 8 0 3.297927 -0.622625 -0.076272 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3967029 0.6897838 0.5583180 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.8458156131 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 3\exo\exo_pm6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000766 -0.000290 0.000040 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.721937381924E-01 A.U. after 16 cycles NFock= 15 Conv=0.55D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109138 0.000142846 0.000011172 2 6 0.000035089 -0.000189478 -0.000136041 3 6 0.000022720 0.000116379 0.000122110 4 6 -0.000006392 -0.000116675 0.000011904 5 6 -0.000131939 -0.000035665 -0.000042455 6 6 -0.000150803 0.000066533 -0.000033965 7 1 -0.000006354 0.000034430 -0.000004886 8 1 0.000005341 -0.000031228 0.000012360 9 1 -0.000037167 -0.000010339 0.000004254 10 1 -0.000025587 0.000011766 0.000000501 11 6 0.000423118 0.000010303 -0.000104163 12 1 -0.000067840 -0.000079832 0.000024350 13 1 -0.000111442 0.000011963 0.000070457 14 6 0.000297498 -0.000133575 -0.000192781 15 1 -0.000002254 -0.000066408 -0.000063033 16 1 -0.000073503 0.000028149 -0.000036538 17 8 -0.000314702 -0.000185173 0.000565567 18 16 -0.000027187 0.000422581 0.000078401 19 8 0.000062267 0.000003424 -0.000287215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000565567 RMS 0.000150316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000443334 RMS 0.000088446 Search for a local minimum. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -2.91D-05 DEPred=-1.44D-05 R= 2.02D+00 TightC=F SS= 1.41D+00 RLast= 1.34D-01 DXNew= 1.1301D+00 4.0094D-01 Trust test= 2.02D+00 RLast= 1.34D-01 DXMaxT set to 6.72D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00124 0.01115 0.01467 0.01611 0.01905 Eigenvalues --- 0.02062 0.02070 0.02095 0.02127 0.02128 Eigenvalues --- 0.02159 0.04465 0.05627 0.05891 0.06943 Eigenvalues --- 0.07159 0.09423 0.11576 0.12177 0.12551 Eigenvalues --- 0.15940 0.15997 0.16000 0.16008 0.16095 Eigenvalues --- 0.18894 0.21473 0.22000 0.22662 0.23344 Eigenvalues --- 0.24195 0.24720 0.28676 0.31031 0.32398 Eigenvalues --- 0.32494 0.32651 0.32758 0.34645 0.34848 Eigenvalues --- 0.34953 0.35006 0.35045 0.39859 0.41125 Eigenvalues --- 0.42311 0.44207 0.44899 0.45837 0.46228 Eigenvalues --- 0.50225 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.71625888D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.52183 -0.50005 -0.18888 0.10300 0.06410 Iteration 1 RMS(Cart)= 0.00673039 RMS(Int)= 0.00007568 Iteration 2 RMS(Cart)= 0.00006345 RMS(Int)= 0.00005762 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005762 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65925 -0.00014 -0.00029 -0.00026 -0.00054 2.65872 R2 2.63434 -0.00019 0.00031 -0.00051 -0.00021 2.63413 R3 2.05826 -0.00003 -0.00002 -0.00010 -0.00012 2.05815 R4 2.65805 0.00003 -0.00005 0.00027 0.00026 2.65832 R5 2.80996 -0.00012 -0.00094 0.00022 -0.00067 2.80928 R6 2.65644 -0.00017 -0.00011 -0.00042 -0.00052 2.65592 R7 2.85016 -0.00008 -0.00040 -0.00044 -0.00087 2.84929 R8 2.63479 -0.00019 0.00032 -0.00054 -0.00024 2.63454 R9 2.05993 -0.00003 0.00000 -0.00010 -0.00010 2.05983 R10 2.64591 -0.00014 -0.00001 -0.00051 -0.00055 2.64536 R11 2.05732 -0.00004 0.00005 -0.00013 -0.00008 2.05724 R12 2.05834 -0.00003 0.00005 -0.00011 -0.00006 2.05828 R13 2.10141 -0.00002 -0.00018 -0.00003 -0.00020 2.10120 R14 2.08589 0.00001 -0.00037 0.00011 -0.00027 2.08562 R15 3.44474 0.00019 0.00165 0.00083 0.00253 3.44727 R16 2.10570 0.00001 -0.00005 0.00003 -0.00003 2.10568 R17 2.09863 -0.00001 0.00012 0.00002 0.00014 2.09876 R18 2.68863 -0.00001 0.00064 0.00009 0.00068 2.68931 R19 3.27221 -0.00044 -0.00484 -0.00016 -0.00504 3.26717 R20 2.76193 0.00005 -0.00030 0.00033 0.00003 2.76196 A1 2.10461 -0.00001 -0.00021 0.00006 -0.00011 2.10450 A2 2.08866 0.00000 0.00015 -0.00005 0.00008 2.08874 A3 2.08989 0.00002 0.00006 0.00000 0.00004 2.08993 A4 2.08570 -0.00003 0.00031 -0.00021 0.00005 2.08574 A5 2.08034 0.00011 0.00089 0.00043 0.00116 2.08150 A6 2.11710 -0.00008 -0.00119 -0.00020 -0.00118 2.11591 A7 2.08383 -0.00001 -0.00002 -0.00004 -0.00007 2.08376 A8 2.15797 0.00003 -0.00040 0.00053 0.00025 2.15822 A9 2.04137 -0.00002 0.00043 -0.00049 -0.00018 2.04119 A10 2.10736 -0.00001 -0.00013 0.00003 -0.00006 2.10729 A11 2.08984 0.00002 0.00012 0.00009 0.00020 2.09004 A12 2.08599 -0.00001 0.00000 -0.00012 -0.00014 2.08585 A13 2.09141 0.00003 0.00004 0.00008 0.00011 2.09152 A14 2.09631 -0.00002 -0.00011 -0.00010 -0.00020 2.09611 A15 2.09546 -0.00001 0.00007 0.00001 0.00009 2.09555 A16 2.09344 0.00003 0.00001 0.00008 0.00009 2.09353 A17 2.09526 -0.00002 -0.00010 -0.00006 -0.00016 2.09510 A18 2.09449 -0.00001 0.00009 -0.00002 0.00007 2.09456 A19 1.92706 0.00002 0.00012 0.00119 0.00128 1.92834 A20 1.97909 0.00010 0.00033 0.00061 0.00083 1.97992 A21 1.87274 0.00002 -0.00006 -0.00017 0.00004 1.87278 A22 1.83128 -0.00001 0.00014 -0.00029 -0.00011 1.83117 A23 1.92623 -0.00005 -0.00041 -0.00069 -0.00111 1.92512 A24 1.92810 -0.00008 -0.00018 -0.00067 -0.00098 1.92712 A25 1.93428 -0.00001 -0.00019 -0.00061 -0.00082 1.93347 A26 1.93184 0.00005 0.00015 0.00040 0.00052 1.93236 A27 2.02691 0.00005 0.00166 0.00140 0.00315 2.03006 A28 1.89745 0.00002 0.00074 0.00006 0.00081 1.89826 A29 1.78345 0.00000 -0.00023 -0.00010 -0.00037 1.78308 A30 1.88143 -0.00011 -0.00218 -0.00126 -0.00347 1.87796 A31 1.97338 0.00003 0.00392 0.00250 0.00648 1.97985 A32 1.64025 0.00007 0.00100 0.00195 0.00314 1.64340 A33 1.88644 -0.00023 -0.00331 0.00001 -0.00339 1.88306 A34 1.82705 -0.00012 0.00330 -0.00172 0.00151 1.82856 D1 -0.00678 -0.00001 -0.00045 0.00011 -0.00032 -0.00710 D2 3.12431 0.00000 -0.00008 0.00207 0.00199 3.12630 D3 -3.14071 0.00000 -0.00006 -0.00065 -0.00070 -3.14142 D4 -0.00962 0.00000 0.00030 0.00130 0.00160 -0.00802 D5 0.00231 0.00000 0.00016 0.00022 0.00038 0.00269 D6 -3.13729 0.00000 0.00051 -0.00070 -0.00020 -3.13749 D7 3.13624 0.00000 -0.00022 0.00099 0.00077 3.13700 D8 -0.00337 -0.00001 0.00012 0.00007 0.00019 -0.00318 D9 0.00683 0.00001 0.00036 -0.00034 -0.00001 0.00682 D10 -3.12895 0.00002 -0.00114 -0.00028 -0.00145 -3.13040 D11 -3.12404 0.00001 -0.00002 -0.00234 -0.00237 -3.12641 D12 0.02337 0.00001 -0.00151 -0.00228 -0.00382 0.01955 D13 -1.68213 0.00001 -0.00365 -0.00295 -0.00659 -1.68872 D14 0.36712 0.00008 -0.00316 -0.00211 -0.00532 0.36179 D15 2.50109 0.00005 -0.00325 -0.00269 -0.00601 2.49508 D16 1.44876 0.00001 -0.00328 -0.00095 -0.00423 1.44454 D17 -2.78517 0.00008 -0.00279 -0.00012 -0.00297 -2.78814 D18 -0.65120 0.00005 -0.00288 -0.00070 -0.00365 -0.65485 D19 -0.00251 -0.00001 0.00001 0.00025 0.00027 -0.00224 D20 3.13605 0.00001 -0.00030 0.00094 0.00064 3.13669 D21 3.13364 -0.00001 0.00141 0.00019 0.00162 3.13527 D22 -0.01098 0.00000 0.00109 0.00088 0.00199 -0.00898 D23 -2.04392 0.00005 0.01052 0.00798 0.01849 -2.02543 D24 2.13258 0.00001 0.00961 0.00804 0.01767 2.15025 D25 -0.01959 0.00008 0.01117 0.00834 0.01950 -0.00010 D26 1.10336 0.00006 0.00906 0.00804 0.01707 1.12043 D27 -1.00332 0.00001 0.00815 0.00810 0.01625 -0.98707 D28 3.12769 0.00009 0.00971 0.00840 0.01808 -3.13742 D29 -0.00197 0.00000 -0.00030 0.00008 -0.00021 -0.00218 D30 3.13825 0.00001 -0.00067 0.00076 0.00009 3.13835 D31 -3.14054 -0.00001 0.00002 -0.00061 -0.00058 -3.14112 D32 -0.00032 0.00000 -0.00035 0.00007 -0.00028 -0.00059 D33 0.00208 0.00000 0.00021 -0.00032 -0.00012 0.00197 D34 -3.14150 0.00000 -0.00014 0.00060 0.00046 -3.14104 D35 -3.13814 -0.00001 0.00058 -0.00100 -0.00042 -3.13856 D36 0.00146 -0.00001 0.00023 -0.00008 0.00016 0.00162 D37 1.10918 0.00000 0.00066 -0.00092 -0.00025 1.10894 D38 2.97421 -0.00015 0.00393 -0.00205 0.00191 2.97611 D39 -0.99130 -0.00001 0.00071 -0.00186 -0.00118 -0.99249 D40 0.87372 -0.00016 0.00398 -0.00299 0.00097 0.87469 D41 -3.00861 0.00008 0.00085 -0.00070 0.00019 -3.00842 D42 -1.14359 -0.00006 0.00412 -0.00182 0.00234 -1.14125 D43 0.71530 -0.00008 -0.01268 -0.01004 -0.02273 0.69257 D44 2.82253 -0.00007 -0.01218 -0.01010 -0.02229 2.80024 D45 -1.46291 -0.00009 -0.01230 -0.01056 -0.02288 -1.48579 D46 -1.19083 0.00012 0.00821 0.00653 0.01464 -1.17619 D47 -3.10846 0.00035 0.01083 0.00621 0.01697 -3.09148 Item Value Threshold Converged? Maximum Force 0.000443 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.031020 0.001800 NO RMS Displacement 0.006737 0.001200 NO Predicted change in Energy=-8.496109D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.707269 -1.460033 -0.126366 2 6 0 0.555987 -0.669430 -0.296524 3 6 0 0.642238 0.724788 -0.130455 4 6 0 1.880131 1.305393 0.194827 5 6 0 3.017354 0.515262 0.356218 6 6 0 2.929577 -0.872635 0.196027 7 1 0 1.643705 -2.539732 -0.254431 8 1 0 1.954606 2.385592 0.320356 9 1 0 3.971609 0.976289 0.605223 10 1 0 3.816151 -1.492694 0.321968 11 6 0 -0.728225 -1.324507 -0.659398 12 1 0 -0.894199 -1.273844 -1.757683 13 1 0 -0.755811 -2.400922 -0.417230 14 6 0 -0.533006 1.658013 -0.276388 15 1 0 -0.379973 2.355689 -1.131631 16 1 0 -0.678594 2.254160 0.649293 17 8 0 -1.780718 1.055258 -0.600700 18 16 0 -2.057072 -0.439480 0.223021 19 8 0 -3.336857 -0.919207 -0.294850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406931 0.000000 3 C 2.430586 1.406720 0.000000 4 C 2.789378 2.427902 1.405450 0.000000 5 C 2.418884 2.808539 2.433501 1.394141 0.000000 6 C 1.393919 2.432658 2.808962 2.417673 1.399866 7 H 1.089124 2.164008 3.416928 3.878495 3.404819 8 H 3.879377 3.416114 2.164211 1.090015 2.151477 9 H 3.405602 3.897180 3.418945 2.156620 1.088647 10 H 2.156259 3.418912 3.898158 3.404942 2.161282 11 C 2.496823 1.486609 2.521420 3.801263 4.294833 12 H 3.076280 2.145540 3.000506 4.261651 4.792674 13 H 2.652666 2.175649 3.436108 4.589071 4.831058 14 C 3.842336 2.569689 1.507781 2.483871 3.783005 15 H 4.463952 3.274869 2.169587 2.823240 4.140374 16 H 4.482100 3.311516 2.166006 2.766545 4.095081 17 O 4.326400 2.920148 2.490193 3.754631 4.922274 18 S 3.915848 2.674114 2.960869 4.306617 5.165179 19 O 5.075833 3.900849 4.308473 5.692591 6.546570 6 7 8 9 10 6 C 0.000000 7 H 2.153043 0.000000 8 H 3.403244 4.968487 0.000000 9 H 2.161433 4.303551 2.477011 0.000000 10 H 1.089196 2.479525 4.301914 2.490036 0.000000 11 C 3.783578 2.695705 4.682130 5.383435 4.652174 12 H 4.312680 3.209859 5.081870 5.858541 5.153662 13 H 4.036562 2.409034 5.549874 5.899107 4.719547 14 C 4.314723 4.728596 2.659640 4.640424 5.403716 15 H 4.810184 5.369348 2.749439 4.884226 5.876262 16 H 4.795956 5.402887 2.656918 4.822787 5.860784 17 O 5.151546 4.977000 4.070722 5.877904 6.218385 18 S 5.005499 4.281912 4.907552 6.204472 5.967730 19 O 6.285803 5.237722 6.268951 7.603729 7.202421 11 12 13 14 15 11 C 0.000000 12 H 1.111910 0.000000 13 H 1.103664 1.756778 0.000000 14 C 3.013343 3.304615 4.067484 0.000000 15 H 3.726678 3.718854 4.824621 1.114276 0.000000 16 H 3.810774 4.276311 4.776319 1.110618 1.808639 17 O 2.602781 2.747588 3.609608 1.423123 1.983708 18 S 1.824218 2.443692 2.439356 2.640391 3.529974 19 O 2.664980 2.869186 2.978633 3.808409 4.490914 16 17 18 19 16 H 0.000000 17 O 2.052932 0.000000 18 S 3.055750 1.728910 0.000000 19 O 4.245942 2.532513 1.461566 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 -1.699395 -1.507503 0.107247 2 6 0 -0.593929 -0.644013 0.215813 3 6 0 -0.785113 0.744545 0.096584 4 6 0 -2.079770 1.246380 -0.120934 5 6 0 -3.170625 0.384118 -0.221768 6 6 0 -2.978783 -0.997892 -0.108329 7 1 0 -1.554594 -2.583029 0.199275 8 1 0 -2.235271 2.321595 -0.209624 9 1 0 -4.169405 0.784347 -0.387319 10 1 0 -3.828946 -1.674172 -0.187178 11 6 0 0.754585 -1.217837 0.465296 12 1 0 0.998229 -1.181981 1.549591 13 1 0 0.835766 -2.283770 0.190939 14 6 0 0.332878 1.752500 0.183352 15 1 0 0.197844 2.417535 1.067154 16 1 0 0.368963 2.379033 -0.732960 17 8 0 1.638710 1.229271 0.398552 18 16 0 1.951954 -0.223007 -0.485699 19 8 0 3.295923 -0.625925 -0.076334 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3943199 0.6900340 0.5584359 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.8498035478 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 3\exo\exo_pm6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000095 -0.000070 0.000004 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.722092339891E-01 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062558 -0.000025328 -0.000018955 2 6 -0.000201499 -0.000039955 -0.000053358 3 6 -0.000148775 -0.000109571 0.000056120 4 6 0.000030982 0.000065135 0.000039809 5 6 0.000062928 0.000087729 0.000012303 6 6 0.000008135 -0.000101651 -0.000000608 7 1 -0.000010974 -0.000011934 -0.000027009 8 1 0.000006848 0.000021807 0.000002648 9 1 0.000009708 0.000001525 0.000010814 10 1 0.000016785 -0.000006194 -0.000007863 11 6 0.000227224 0.000266515 -0.000051296 12 1 -0.000020339 -0.000081486 0.000032081 13 1 -0.000080080 -0.000014294 0.000087054 14 6 0.000033074 -0.000131041 -0.000152805 15 1 0.000015824 0.000006526 -0.000062946 16 1 -0.000043860 0.000041454 -0.000031649 17 8 -0.000175868 0.000248801 0.000099460 18 16 0.000285949 -0.000367818 0.000347191 19 8 -0.000078621 0.000149779 -0.000280993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000367818 RMS 0.000123142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000248654 RMS 0.000063000 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -1.55D-05 DEPred=-8.50D-06 R= 1.82D+00 TightC=F SS= 1.41D+00 RLast= 6.55D-02 DXNew= 1.1301D+00 1.9638D-01 Trust test= 1.82D+00 RLast= 6.55D-02 DXMaxT set to 6.72D-01 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00099 0.00650 0.01471 0.01575 0.01769 Eigenvalues --- 0.02057 0.02068 0.02098 0.02127 0.02128 Eigenvalues --- 0.02160 0.04498 0.05648 0.06379 0.06968 Eigenvalues --- 0.07191 0.09267 0.11525 0.12042 0.12549 Eigenvalues --- 0.15148 0.15999 0.16000 0.16002 0.16011 Eigenvalues --- 0.19380 0.21382 0.22000 0.22662 0.23694 Eigenvalues --- 0.24178 0.24684 0.29319 0.31293 0.32404 Eigenvalues --- 0.32506 0.32652 0.32861 0.34507 0.34847 Eigenvalues --- 0.34955 0.34994 0.35042 0.39827 0.41125 Eigenvalues --- 0.42622 0.44216 0.45365 0.45862 0.46263 Eigenvalues --- 0.51729 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.57182169D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.75504 -0.36896 -0.78643 0.54582 -0.14547 Iteration 1 RMS(Cart)= 0.00950783 RMS(Int)= 0.00009602 Iteration 2 RMS(Cart)= 0.00011127 RMS(Int)= 0.00004220 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65872 0.00008 0.00001 -0.00032 -0.00032 2.65840 R2 2.63413 0.00004 0.00028 -0.00015 0.00014 2.63427 R3 2.05815 0.00002 -0.00002 0.00000 -0.00002 2.05813 R4 2.65832 0.00000 0.00056 -0.00051 0.00003 2.65835 R5 2.80928 -0.00019 -0.00070 -0.00093 -0.00161 2.80768 R6 2.65592 0.00012 -0.00001 0.00000 -0.00002 2.65590 R7 2.84929 0.00004 -0.00033 -0.00038 -0.00072 2.84857 R8 2.63454 0.00007 0.00026 -0.00003 0.00023 2.63478 R9 2.05983 0.00002 0.00000 0.00004 0.00004 2.05987 R10 2.64536 0.00012 -0.00015 0.00016 0.00003 2.64539 R11 2.05724 0.00001 0.00000 0.00003 0.00003 2.05728 R12 2.05828 0.00002 0.00003 0.00002 0.00005 2.05833 R13 2.10120 -0.00003 -0.00024 -0.00019 -0.00043 2.10078 R14 2.08562 0.00004 -0.00028 0.00007 -0.00021 2.08541 R15 3.44727 -0.00007 0.00252 -0.00096 0.00158 3.44885 R16 2.10568 0.00005 0.00022 0.00009 0.00031 2.10599 R17 2.09876 0.00000 0.00012 0.00003 0.00015 2.09891 R18 2.68931 -0.00009 0.00073 -0.00034 0.00037 2.68968 R19 3.26717 0.00010 -0.00379 0.00080 -0.00299 3.26418 R20 2.76196 0.00012 0.00056 -0.00017 0.00040 2.76236 A1 2.10450 0.00001 -0.00013 0.00003 -0.00012 2.10437 A2 2.08874 -0.00002 0.00005 -0.00014 -0.00008 2.08865 A3 2.08993 0.00001 0.00008 0.00011 0.00021 2.09013 A4 2.08574 0.00002 0.00009 0.00019 0.00028 2.08602 A5 2.08150 0.00003 0.00156 0.00001 0.00163 2.08313 A6 2.11591 -0.00005 -0.00163 -0.00020 -0.00191 2.11401 A7 2.08376 -0.00001 -0.00010 -0.00003 -0.00010 2.08366 A8 2.15822 0.00004 0.00005 0.00027 0.00020 2.15842 A9 2.04119 -0.00003 0.00005 -0.00024 -0.00009 2.04110 A10 2.10729 0.00000 -0.00004 -0.00001 -0.00008 2.10722 A11 2.09004 0.00000 0.00018 0.00002 0.00021 2.09024 A12 2.08585 -0.00001 -0.00014 -0.00001 -0.00013 2.08572 A13 2.09152 -0.00001 0.00011 -0.00008 0.00003 2.09155 A14 2.09611 0.00001 -0.00012 0.00002 -0.00011 2.09600 A15 2.09555 0.00000 0.00002 0.00007 0.00008 2.09563 A16 2.09353 -0.00001 0.00007 -0.00008 0.00000 2.09352 A17 2.09510 0.00001 -0.00007 0.00000 -0.00008 2.09502 A18 2.09456 0.00000 0.00000 0.00009 0.00008 2.09464 A19 1.92834 -0.00001 0.00179 0.00046 0.00224 1.93058 A20 1.97992 0.00007 0.00134 -0.00026 0.00111 1.98102 A21 1.87278 0.00002 -0.00076 -0.00046 -0.00126 1.87151 A22 1.83117 0.00000 -0.00033 0.00013 -0.00021 1.83096 A23 1.92512 0.00002 -0.00098 0.00052 -0.00046 1.92466 A24 1.92712 -0.00011 -0.00108 -0.00034 -0.00139 1.92573 A25 1.93347 0.00001 -0.00063 -0.00043 -0.00100 1.93246 A26 1.93236 0.00002 0.00029 0.00030 0.00062 1.93298 A27 2.03006 0.00003 0.00309 0.00063 0.00352 2.03358 A28 1.89826 -0.00001 0.00048 -0.00009 0.00038 1.89865 A29 1.78308 0.00000 -0.00040 0.00057 0.00023 1.78331 A30 1.87796 -0.00006 -0.00300 -0.00103 -0.00396 1.87400 A31 1.97985 -0.00008 0.00507 0.00182 0.00668 1.98653 A32 1.64340 0.00005 0.00213 0.00073 0.00274 1.64614 A33 1.88306 -0.00004 -0.00355 0.00107 -0.00243 1.88062 A34 1.82856 -0.00025 -0.00110 -0.00187 -0.00293 1.82563 D1 -0.00710 0.00002 -0.00007 0.00057 0.00049 -0.00661 D2 3.12630 0.00000 0.00175 0.00005 0.00179 3.12809 D3 -3.14142 0.00002 -0.00023 0.00110 0.00087 -3.14054 D4 -0.00802 0.00001 0.00159 0.00058 0.00217 -0.00585 D5 0.00269 0.00000 0.00022 0.00004 0.00026 0.00295 D6 -3.13749 0.00000 -0.00010 0.00044 0.00034 -3.13715 D7 3.13700 -0.00001 0.00038 -0.00050 -0.00012 3.13689 D8 -0.00318 0.00000 0.00005 -0.00009 -0.00004 -0.00322 D9 0.00682 -0.00002 -0.00010 -0.00088 -0.00098 0.00584 D10 -3.13040 -0.00003 -0.00202 -0.00224 -0.00424 -3.13464 D11 -3.12641 0.00000 -0.00198 -0.00035 -0.00231 -3.12873 D12 0.01955 -0.00002 -0.00389 -0.00170 -0.00557 0.01397 D13 -1.68872 0.00002 -0.00778 -0.00116 -0.00894 -1.69766 D14 0.36179 0.00006 -0.00612 -0.00084 -0.00695 0.35485 D15 2.49508 -0.00002 -0.00716 -0.00177 -0.00889 2.48619 D16 1.44454 0.00000 -0.00592 -0.00169 -0.00761 1.43693 D17 -2.78814 0.00004 -0.00426 -0.00137 -0.00562 -2.79375 D18 -0.65485 -0.00003 -0.00530 -0.00230 -0.00756 -0.66241 D19 -0.00224 0.00001 0.00013 0.00060 0.00072 -0.00152 D20 3.13669 0.00000 0.00050 -0.00025 0.00025 3.13694 D21 3.13527 0.00002 0.00192 0.00186 0.00376 3.13903 D22 -0.00898 0.00001 0.00229 0.00102 0.00330 -0.00569 D23 -2.02543 0.00002 0.01866 0.00671 0.02539 -2.00004 D24 2.15025 0.00001 0.01828 0.00691 0.02516 2.17541 D25 -0.00010 0.00005 0.01972 0.00756 0.02729 0.02720 D26 1.12043 0.00000 0.01679 0.00539 0.02221 1.14264 D27 -0.98707 -0.00001 0.01641 0.00558 0.02197 -0.96509 D28 -3.13742 0.00003 0.01785 0.00624 0.02411 -3.11331 D29 -0.00218 0.00000 0.00003 0.00001 0.00004 -0.00214 D30 3.13835 0.00000 0.00015 -0.00040 -0.00024 3.13810 D31 -3.14112 0.00001 -0.00034 0.00085 0.00050 -3.14062 D32 -0.00059 0.00001 -0.00022 0.00044 0.00022 -0.00037 D33 0.00197 -0.00001 -0.00020 -0.00033 -0.00053 0.00144 D34 -3.14104 -0.00001 0.00013 -0.00073 -0.00061 3.14154 D35 -3.13856 0.00000 -0.00033 0.00008 -0.00025 -3.13881 D36 0.00162 -0.00001 0.00000 -0.00032 -0.00033 0.00129 D37 1.10894 0.00007 0.00257 0.00086 0.00340 1.11234 D38 2.97611 -0.00019 0.00155 -0.00069 0.00083 2.97695 D39 -0.99249 0.00005 0.00144 0.00028 0.00172 -0.99077 D40 0.87469 -0.00020 0.00042 -0.00127 -0.00084 0.87384 D41 -3.00842 0.00011 0.00305 0.00002 0.00306 -3.00536 D42 -1.14125 -0.00015 0.00204 -0.00153 0.00050 -1.14075 D43 0.69257 -0.00010 -0.02182 -0.00865 -0.03050 0.66207 D44 2.80024 -0.00007 -0.02120 -0.00843 -0.02966 2.77058 D45 -1.48579 -0.00010 -0.02199 -0.00866 -0.03063 -1.51643 D46 -1.17619 0.00006 0.01232 0.00453 0.01689 -1.15930 D47 -3.09148 0.00013 0.01557 0.00351 0.01911 -3.07237 Item Value Threshold Converged? Maximum Force 0.000249 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.038749 0.001800 NO RMS Displacement 0.009521 0.001200 NO Predicted change in Energy=-7.210593D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.707945 -1.460319 -0.128466 2 6 0 0.556811 -0.669884 -0.299000 3 6 0 0.641913 0.724093 -0.130182 4 6 0 1.878694 1.304596 0.199442 5 6 0 3.016031 0.514563 0.361560 6 6 0 2.929375 -0.872990 0.197689 7 1 0 1.645062 -2.539688 -0.259536 8 1 0 1.952566 2.384570 0.327420 9 1 0 3.969477 0.975583 0.613727 10 1 0 3.816073 -1.492924 0.323611 11 6 0 -0.727304 -1.322353 -0.663439 12 1 0 -0.898927 -1.263233 -1.760201 13 1 0 -0.755145 -2.400454 -0.429453 14 6 0 -0.532089 1.657415 -0.281438 15 1 0 -0.384759 2.338687 -1.151002 16 1 0 -0.667750 2.270813 0.634522 17 8 0 -1.787241 1.056441 -0.580195 18 16 0 -2.053077 -0.444472 0.232367 19 8 0 -3.333482 -0.922482 -0.286148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406762 0.000000 3 C 2.430654 1.406738 0.000000 4 C 2.789522 2.427837 1.405440 0.000000 5 C 2.418960 2.808383 2.433546 1.394263 0.000000 6 C 1.393995 2.432492 2.809031 2.417812 1.399880 7 H 1.089116 2.163797 3.416915 3.878630 3.404962 8 H 3.879541 3.416171 2.164346 1.090036 2.151522 9 H 3.405729 3.897040 3.418966 2.156676 1.088663 10 H 2.156302 3.418747 3.898254 3.405139 2.161368 11 C 2.497132 1.485759 2.519337 3.799559 4.293883 12 H 3.081751 2.146240 2.996768 4.260179 4.794718 13 H 2.653538 2.175573 3.435714 4.589119 4.831645 14 C 3.842059 2.569500 1.507398 2.483466 3.782686 15 H 4.456168 3.265571 2.168650 2.831301 4.144954 16 H 4.488588 3.319444 2.166180 2.758124 4.090130 17 O 4.330642 2.924696 2.492741 3.756128 4.924627 18 S 3.912472 2.672952 2.959722 4.303388 5.160648 19 O 5.072487 3.898506 4.305729 5.688801 6.542243 6 7 8 9 10 6 C 0.000000 7 H 2.153230 0.000000 8 H 3.403334 4.968641 0.000000 9 H 2.161509 4.303792 2.476922 0.000000 10 H 1.089223 2.479731 4.302049 2.490226 0.000000 11 C 3.783486 2.696880 4.680254 5.382509 4.652487 12 H 4.317583 3.217641 5.078941 5.860818 5.160063 13 H 4.037592 2.410239 5.549866 5.899822 4.720885 14 C 4.314423 4.728228 2.659507 4.640077 5.403446 15 H 4.808047 5.358491 2.766031 4.892003 5.873901 16 H 4.797253 5.411965 2.640703 4.814762 5.862342 17 O 5.155024 4.981533 4.071099 5.879778 6.221997 18 S 5.000966 4.278800 4.904864 6.199447 5.962759 19 O 6.281714 5.234689 6.265410 7.599055 7.198149 11 12 13 14 15 11 C 0.000000 12 H 1.111682 0.000000 13 H 1.103552 1.756369 0.000000 14 C 3.010489 3.294161 4.066689 0.000000 15 H 3.709213 3.689081 4.808042 1.114441 0.000000 16 H 3.820875 4.275234 4.791703 1.110695 1.809085 17 O 2.605582 2.749982 3.610826 1.423317 1.984170 18 S 1.825053 2.443923 2.438954 2.644868 3.527458 19 O 2.663533 2.866357 2.975358 3.808371 4.480866 16 17 18 19 16 H 0.000000 17 O 2.050243 0.000000 18 S 3.074675 1.727329 0.000000 19 O 4.260387 2.528530 1.461776 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 -1.699020 -1.507378 0.109318 2 6 0 -0.594009 -0.643933 0.220643 3 6 0 -0.784428 0.744624 0.099967 4 6 0 -2.078142 1.246480 -0.122982 5 6 0 -3.168833 0.384178 -0.226891 6 6 0 -2.977663 -0.997743 -0.111067 7 1 0 -1.554549 -2.582768 0.203326 8 1 0 -2.233362 2.321638 -0.213105 9 1 0 -4.166932 0.784483 -0.396426 10 1 0 -3.827691 -1.674021 -0.191728 11 6 0 0.754177 -1.215163 0.472776 12 1 0 1.001410 -1.171651 1.555744 13 1 0 0.836928 -2.282623 0.205366 14 6 0 0.332355 1.752628 0.194698 15 1 0 0.203885 2.400276 1.092488 16 1 0 0.359104 2.396517 -0.709922 17 8 0 1.643457 1.232392 0.384951 18 16 0 1.948920 -0.225938 -0.488909 19 8 0 3.293028 -0.627267 -0.077697 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3910527 0.6905983 0.5588815 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.8670026465 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 3\exo\exo_pm6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000210 -0.000134 0.000139 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.722198457469E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000155769 -0.000059952 -0.000003790 2 6 -0.000032131 0.000157654 -0.000037155 3 6 -0.000067326 -0.000090080 0.000023255 4 6 0.000133839 0.000018236 0.000032331 5 6 -0.000008200 0.000097023 -0.000007738 6 6 -0.000015968 -0.000092050 -0.000007680 7 1 -0.000000787 -0.000019984 -0.000006954 8 1 -0.000002683 0.000011131 0.000010837 9 1 -0.000000837 -0.000010161 0.000015561 10 1 0.000006590 0.000007874 -0.000001185 11 6 -0.000196609 0.000198493 0.000096773 12 1 0.000030616 -0.000052548 -0.000020908 13 1 -0.000012137 -0.000089990 0.000065630 14 6 -0.000116396 -0.000032196 -0.000120440 15 1 0.000037703 0.000011068 -0.000009890 16 1 -0.000019458 0.000049271 -0.000015148 17 8 0.000006610 0.000385896 -0.000047146 18 16 0.000216942 -0.000643244 0.000109121 19 8 -0.000115537 0.000153557 -0.000075475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000643244 RMS 0.000126457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000345792 RMS 0.000061131 Search for a local minimum. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -1.06D-05 DEPred=-7.21D-06 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 8.71D-02 DXNew= 1.1301D+00 2.6116D-01 Trust test= 1.47D+00 RLast= 8.71D-02 DXMaxT set to 6.72D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00080 0.00449 0.01475 0.01577 0.01765 Eigenvalues --- 0.02055 0.02068 0.02100 0.02127 0.02128 Eigenvalues --- 0.02161 0.04526 0.05640 0.05790 0.06968 Eigenvalues --- 0.07172 0.09308 0.10615 0.12180 0.12460 Eigenvalues --- 0.15888 0.15998 0.16000 0.16010 0.16067 Eigenvalues --- 0.19092 0.21496 0.22000 0.22666 0.23854 Eigenvalues --- 0.24274 0.24717 0.30343 0.31313 0.32410 Eigenvalues --- 0.32489 0.32664 0.32845 0.34842 0.34922 Eigenvalues --- 0.34964 0.35042 0.35470 0.39812 0.41126 Eigenvalues --- 0.42888 0.44238 0.45165 0.45854 0.46458 Eigenvalues --- 0.52508 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-9.16269134D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.12238 -1.36643 -0.24331 0.73826 -0.25090 Iteration 1 RMS(Cart)= 0.00654970 RMS(Int)= 0.00004779 Iteration 2 RMS(Cart)= 0.00005723 RMS(Int)= 0.00001801 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001801 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65840 0.00017 -0.00030 0.00064 0.00033 2.65873 R2 2.63427 -0.00001 -0.00019 0.00016 -0.00003 2.63424 R3 2.05813 0.00002 -0.00002 0.00009 0.00007 2.05820 R4 2.65835 0.00001 -0.00021 0.00014 -0.00008 2.65827 R5 2.80768 0.00011 -0.00099 0.00083 -0.00017 2.80751 R6 2.65590 0.00013 -0.00005 0.00043 0.00037 2.65627 R7 2.84857 0.00010 -0.00063 0.00043 -0.00020 2.84837 R8 2.63478 -0.00001 -0.00009 0.00006 -0.00003 2.63475 R9 2.05987 0.00001 0.00003 0.00003 0.00006 2.05993 R10 2.64539 0.00008 0.00001 0.00015 0.00017 2.64556 R11 2.05728 0.00000 -0.00001 0.00001 0.00000 2.05727 R12 2.05833 0.00000 0.00000 0.00001 0.00001 2.05835 R13 2.10078 0.00001 -0.00027 0.00012 -0.00016 2.10062 R14 2.08541 0.00010 0.00007 0.00030 0.00037 2.08578 R15 3.44885 -0.00016 0.00008 -0.00027 -0.00020 3.44865 R16 2.10599 0.00002 0.00020 0.00002 0.00022 2.10621 R17 2.09891 0.00002 0.00008 0.00011 0.00018 2.09909 R18 2.68968 -0.00006 -0.00015 0.00004 -0.00011 2.68957 R19 3.26418 0.00035 -0.00031 0.00020 -0.00010 3.26408 R20 2.76236 0.00008 0.00019 0.00003 0.00022 2.76258 A1 2.10437 0.00000 0.00002 -0.00004 -0.00003 2.10434 A2 2.08865 0.00000 -0.00016 0.00010 -0.00006 2.08860 A3 2.09013 0.00000 0.00013 -0.00005 0.00009 2.09022 A4 2.08602 0.00000 0.00011 -0.00001 0.00010 2.08612 A5 2.08313 0.00001 0.00067 -0.00001 0.00070 2.08383 A6 2.11401 -0.00001 -0.00077 0.00003 -0.00079 2.11321 A7 2.08366 -0.00002 -0.00005 -0.00008 -0.00013 2.08353 A8 2.15842 0.00002 0.00041 -0.00020 0.00015 2.15857 A9 2.04110 0.00000 -0.00035 0.00029 -0.00002 2.04108 A10 2.10722 0.00001 -0.00001 0.00006 0.00004 2.10726 A11 2.09024 -0.00001 0.00012 -0.00008 0.00004 2.09028 A12 2.08572 0.00000 -0.00011 0.00002 -0.00008 2.08564 A13 2.09155 0.00001 -0.00003 0.00007 0.00005 2.09160 A14 2.09600 0.00000 -0.00005 0.00007 0.00002 2.09602 A15 2.09563 -0.00002 0.00007 -0.00014 -0.00006 2.09557 A16 2.09352 0.00000 -0.00003 0.00001 -0.00002 2.09350 A17 2.09502 0.00001 -0.00004 0.00011 0.00007 2.09509 A18 2.09464 -0.00001 0.00007 -0.00012 -0.00005 2.09460 A19 1.93058 -0.00006 0.00153 -0.00046 0.00108 1.93165 A20 1.98102 0.00004 0.00034 -0.00040 -0.00004 1.98099 A21 1.87151 0.00002 -0.00057 0.00023 -0.00039 1.87112 A22 1.83096 0.00000 -0.00011 -0.00015 -0.00026 1.83071 A23 1.92466 0.00005 -0.00001 0.00081 0.00080 1.92546 A24 1.92573 -0.00005 -0.00116 0.00000 -0.00114 1.92459 A25 1.93246 0.00000 -0.00080 -0.00027 -0.00105 1.93141 A26 1.93298 0.00000 0.00062 0.00004 0.00068 1.93366 A27 2.03358 0.00001 0.00195 0.00035 0.00223 2.03581 A28 1.89865 -0.00002 0.00003 -0.00021 -0.00018 1.89846 A29 1.78331 0.00002 0.00049 0.00033 0.00084 1.78415 A30 1.87400 -0.00002 -0.00242 -0.00026 -0.00266 1.87134 A31 1.98653 -0.00001 0.00426 0.00102 0.00521 1.99175 A32 1.64614 0.00003 0.00225 0.00042 0.00262 1.64875 A33 1.88062 0.00016 0.00003 0.00043 0.00050 1.88112 A34 1.82563 -0.00013 -0.00323 -0.00036 -0.00358 1.82205 D1 -0.00661 0.00002 0.00073 0.00007 0.00080 -0.00581 D2 3.12809 0.00001 0.00143 0.00087 0.00229 3.13039 D3 -3.14054 0.00001 0.00092 -0.00033 0.00059 -3.13995 D4 -0.00585 0.00001 0.00161 0.00047 0.00209 -0.00376 D5 0.00295 0.00000 0.00016 -0.00008 0.00008 0.00304 D6 -3.13715 -0.00001 0.00011 -0.00018 -0.00006 -3.13721 D7 3.13689 0.00001 -0.00002 0.00031 0.00029 3.13718 D8 -0.00322 0.00000 -0.00007 0.00022 0.00015 -0.00307 D9 0.00584 -0.00002 -0.00119 0.00006 -0.00113 0.00472 D10 -3.13464 -0.00002 -0.00324 -0.00047 -0.00369 -3.13833 D11 -3.12873 -0.00002 -0.00191 -0.00075 -0.00266 -3.13138 D12 0.01397 -0.00002 -0.00395 -0.00128 -0.00522 0.00875 D13 -1.69766 0.00002 -0.00407 0.00021 -0.00386 -1.70152 D14 0.35485 0.00000 -0.00292 -0.00056 -0.00348 0.35137 D15 2.48619 -0.00002 -0.00457 -0.00066 -0.00522 2.48097 D16 1.43693 0.00002 -0.00336 0.00102 -0.00234 1.43459 D17 -2.79375 0.00000 -0.00221 0.00025 -0.00195 -2.79570 D18 -0.66241 -0.00002 -0.00386 0.00016 -0.00369 -0.66611 D19 -0.00152 0.00001 0.00078 -0.00018 0.00059 -0.00093 D20 3.13694 0.00001 0.00031 0.00045 0.00075 3.13770 D21 3.13903 0.00001 0.00269 0.00031 0.00299 -3.14116 D22 -0.00569 0.00001 0.00222 0.00094 0.00315 -0.00254 D23 -2.00004 -0.00002 0.01565 0.00238 0.01803 -1.98201 D24 2.17541 0.00000 0.01573 0.00279 0.01851 2.19393 D25 0.02720 0.00002 0.01699 0.00284 0.01983 0.04703 D26 1.14264 -0.00002 0.01365 0.00186 0.01553 1.15816 D27 -0.96509 0.00000 0.01374 0.00228 0.01601 -0.94909 D28 -3.11331 0.00001 0.01500 0.00232 0.01732 -3.09599 D29 -0.00214 0.00000 0.00012 0.00017 0.00029 -0.00186 D30 3.13810 0.00001 -0.00002 0.00053 0.00051 3.13862 D31 -3.14062 0.00000 0.00059 -0.00046 0.00013 -3.14049 D32 -0.00037 0.00001 0.00045 -0.00010 0.00035 -0.00002 D33 0.00144 -0.00001 -0.00059 -0.00004 -0.00063 0.00081 D34 3.14154 0.00000 -0.00054 0.00006 -0.00048 3.14106 D35 -3.13881 -0.00001 -0.00046 -0.00040 -0.00085 -3.13967 D36 0.00129 -0.00001 -0.00041 -0.00030 -0.00071 0.00058 D37 1.11234 -0.00003 0.00084 -0.00057 0.00026 1.11260 D38 2.97695 -0.00013 -0.00179 -0.00073 -0.00253 2.97442 D39 -0.99077 0.00001 -0.00064 -0.00062 -0.00126 -0.99203 D40 0.87384 -0.00009 -0.00328 -0.00078 -0.00405 0.86979 D41 -3.00536 0.00000 0.00018 -0.00092 -0.00075 -3.00612 D42 -1.14075 -0.00010 -0.00245 -0.00108 -0.00354 -1.14429 D43 0.66207 -0.00010 -0.01960 -0.00306 -0.02267 0.63940 D44 2.77058 -0.00007 -0.01918 -0.00297 -0.02216 2.74843 D45 -1.51643 -0.00009 -0.01985 -0.00316 -0.02300 -1.53943 D46 -1.15930 0.00005 0.01130 0.00193 0.01326 -1.14604 D47 -3.07237 -0.00010 0.01113 0.00141 0.01257 -3.05980 Item Value Threshold Converged? Maximum Force 0.000346 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.027887 0.001800 NO RMS Displacement 0.006558 0.001200 NO Predicted change in Energy=-2.115881D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.708783 -1.460319 -0.130900 2 6 0 0.557309 -0.669974 -0.301022 3 6 0 0.641574 0.723725 -0.129869 4 6 0 1.877766 1.304087 0.203041 5 6 0 3.015160 0.514200 0.365349 6 6 0 2.929491 -0.873099 0.198080 7 1 0 1.646500 -2.539470 -0.264362 8 1 0 1.951024 2.383826 0.333582 9 1 0 3.967903 0.975022 0.620514 10 1 0 3.816401 -1.492797 0.323722 11 6 0 -0.727081 -1.321613 -0.665615 12 1 0 -0.901788 -1.258868 -1.761605 13 1 0 -0.754066 -2.400747 -0.435397 14 6 0 -0.531591 1.657304 -0.284949 15 1 0 -0.387824 2.326841 -1.164318 16 1 0 -0.660203 2.283190 0.623668 17 8 0 -1.791593 1.057815 -0.565438 18 16 0 -2.050812 -0.449023 0.238133 19 8 0 -3.332781 -0.922138 -0.281336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406940 0.000000 3 C 2.430841 1.406695 0.000000 4 C 2.789626 2.427880 1.405638 0.000000 5 C 2.419010 2.808442 2.433732 1.394249 0.000000 6 C 1.393981 2.432613 2.809264 2.417910 1.399970 7 H 1.089154 2.163953 3.417076 3.878772 3.405094 8 H 3.879674 3.416263 2.164574 1.090066 2.151487 9 H 3.405750 3.897100 3.419165 2.156673 1.088662 10 H 2.156337 3.418921 3.898492 3.405206 2.161425 11 C 2.497718 1.485671 2.518660 3.799222 4.293886 12 H 3.084618 2.146874 2.995865 4.260809 4.796894 13 H 2.653818 2.175623 3.435620 4.589111 4.831684 14 C 3.842211 2.569472 1.507294 2.483526 3.782726 15 H 4.450427 3.258751 2.167885 2.837004 4.147993 16 H 4.493922 3.325443 2.166650 2.752609 4.087095 17 O 4.333873 2.927886 2.494321 3.757047 4.926130 18 S 3.910685 2.672415 2.959680 4.302133 5.158299 19 O 5.072440 3.898305 4.304336 5.686871 6.540461 6 7 8 9 10 6 C 0.000000 7 H 2.153302 0.000000 8 H 3.403427 4.968813 0.000000 9 H 2.161550 4.303901 2.476865 0.000000 10 H 1.089230 2.479887 4.302085 2.490214 0.000000 11 C 3.783867 2.697789 4.679841 5.382521 4.653098 12 H 4.320635 3.221095 5.079130 5.863331 5.163780 13 H 4.037771 2.410646 5.549863 5.899809 4.721208 14 C 4.314550 4.728363 2.659660 4.640131 5.403578 15 H 4.806279 5.350643 2.777977 4.897488 5.871917 16 H 4.798874 5.419181 2.629217 4.809436 5.864131 17 O 5.157521 4.985137 4.071083 5.880912 6.224615 18 S 4.998486 4.276983 4.903961 6.196696 5.959948 19 O 6.280788 5.235389 6.263075 7.596877 7.197399 11 12 13 14 15 11 C 0.000000 12 H 1.111600 0.000000 13 H 1.103748 1.756285 0.000000 14 C 3.009496 3.289623 4.066929 0.000000 15 H 3.697975 3.671270 4.797453 1.114557 0.000000 16 H 3.829011 4.277157 4.803093 1.110793 1.809140 17 O 2.608620 2.754921 3.613174 1.423259 1.984856 18 S 1.824948 2.444393 2.438118 2.649200 3.526730 19 O 2.664006 2.866062 2.976541 3.807913 4.473064 16 17 18 19 16 H 0.000000 17 O 2.048307 0.000000 18 S 3.089890 1.727276 0.000000 19 O 4.270344 2.525112 1.461893 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 -1.699416 -1.507128 0.111217 2 6 0 -0.594254 -0.643768 0.223941 3 6 0 -0.784005 0.744744 0.102206 4 6 0 -2.077220 1.246719 -0.124591 5 6 0 -3.167834 0.384586 -0.230504 6 6 0 -2.977397 -0.997346 -0.112542 7 1 0 -1.555371 -2.582491 0.206622 8 1 0 -2.232013 2.321834 -0.216290 9 1 0 -4.165331 0.784921 -0.403473 10 1 0 -3.827511 -1.673392 -0.194327 11 6 0 0.754001 -1.214315 0.476729 12 1 0 1.003111 -1.168099 1.559070 13 1 0 0.836550 -2.282668 0.212024 14 6 0 0.332043 1.752836 0.202817 15 1 0 0.207825 2.387798 1.110359 16 1 0 0.352162 2.409475 -0.692884 17 8 0 1.646433 1.234793 0.375078 18 16 0 1.947200 -0.229172 -0.490849 19 8 0 3.292300 -0.625868 -0.077972 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3887834 0.6907567 0.5590087 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.8535656713 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 3\exo\exo_pm6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000131 -0.000078 0.000100 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.722244055788E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053631 -0.000000116 0.000004423 2 6 0.000024081 0.000137516 0.000003899 3 6 0.000000309 -0.000063078 -0.000001829 4 6 0.000074999 -0.000043331 0.000023060 5 6 -0.000066425 0.000080462 -0.000006155 6 6 -0.000070244 -0.000072620 -0.000027201 7 1 -0.000004546 0.000009826 -0.000002824 8 1 -0.000015367 -0.000003954 -0.000002286 9 1 0.000001701 -0.000008073 0.000001789 10 1 -0.000000377 0.000009581 -0.000001940 11 6 -0.000173675 0.000105398 0.000102394 12 1 0.000046810 -0.000012319 -0.000005323 13 1 0.000026381 -0.000038952 0.000018567 14 6 -0.000094287 -0.000043391 -0.000054848 15 1 0.000019651 -0.000006153 0.000011107 16 1 0.000005725 0.000011833 -0.000007099 17 8 0.000084900 0.000176944 -0.000021410 18 16 0.000117449 -0.000294312 -0.000050903 19 8 -0.000030715 0.000054739 0.000016580 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294312 RMS 0.000069367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151124 RMS 0.000032293 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -4.56D-06 DEPred=-2.12D-06 R= 2.16D+00 TightC=F SS= 1.41D+00 RLast= 6.32D-02 DXNew= 1.1301D+00 1.8949D-01 Trust test= 2.16D+00 RLast= 6.32D-02 DXMaxT set to 6.72D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00067 0.00411 0.01475 0.01575 0.01777 Eigenvalues --- 0.02055 0.02067 0.02100 0.02126 0.02128 Eigenvalues --- 0.02160 0.04520 0.05209 0.05656 0.06941 Eigenvalues --- 0.07146 0.09447 0.10319 0.12048 0.12453 Eigenvalues --- 0.15595 0.15996 0.16000 0.16012 0.16024 Eigenvalues --- 0.18890 0.21458 0.22000 0.22676 0.23446 Eigenvalues --- 0.24245 0.24786 0.29169 0.31093 0.32399 Eigenvalues --- 0.32495 0.32646 0.32699 0.34802 0.34847 Eigenvalues --- 0.34962 0.35022 0.35046 0.39758 0.41133 Eigenvalues --- 0.42945 0.44163 0.44631 0.45843 0.46164 Eigenvalues --- 0.52070 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.43771745D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.44063 -0.54946 0.07469 0.03956 -0.00541 Iteration 1 RMS(Cart)= 0.00206370 RMS(Int)= 0.00000439 Iteration 2 RMS(Cart)= 0.00000534 RMS(Int)= 0.00000133 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65873 -0.00001 0.00020 -0.00019 0.00001 2.65874 R2 2.63424 -0.00008 -0.00002 -0.00022 -0.00023 2.63401 R3 2.05820 -0.00001 0.00004 -0.00006 -0.00002 2.05818 R4 2.65827 -0.00008 -0.00005 -0.00024 -0.00029 2.65798 R5 2.80751 0.00001 0.00012 -0.00015 -0.00003 2.80748 R6 2.65627 -0.00001 0.00018 -0.00014 0.00005 2.65632 R7 2.84837 0.00000 0.00002 -0.00018 -0.00016 2.84822 R8 2.63475 -0.00008 -0.00002 -0.00020 -0.00022 2.63453 R9 2.05993 -0.00001 0.00002 -0.00003 -0.00001 2.05992 R10 2.64556 0.00003 0.00009 0.00005 0.00014 2.64570 R11 2.05727 0.00000 0.00000 0.00000 0.00000 2.05727 R12 2.05835 -0.00001 0.00000 -0.00002 -0.00002 2.05833 R13 2.10062 0.00000 -0.00002 -0.00005 -0.00006 2.10056 R14 2.08578 0.00004 0.00019 0.00003 0.00022 2.08601 R15 3.44865 -0.00015 -0.00033 -0.00050 -0.00083 3.44782 R16 2.10621 -0.00001 0.00006 -0.00005 0.00001 2.10622 R17 2.09909 0.00000 0.00006 -0.00002 0.00004 2.09914 R18 2.68957 -0.00008 -0.00011 -0.00022 -0.00032 2.68925 R19 3.26408 0.00015 0.00042 0.00008 0.00051 3.26458 R20 2.76258 0.00000 0.00005 -0.00005 0.00000 2.76258 A1 2.10434 -0.00001 0.00000 -0.00008 -0.00008 2.10427 A2 2.08860 0.00000 -0.00002 -0.00002 -0.00003 2.08856 A3 2.09022 0.00001 0.00002 0.00010 0.00011 2.09033 A4 2.08612 0.00002 0.00002 0.00011 0.00012 2.08625 A5 2.08383 -0.00005 0.00011 -0.00020 -0.00009 2.08374 A6 2.11321 0.00003 -0.00012 0.00009 -0.00003 2.11319 A7 2.08353 0.00000 -0.00004 0.00001 -0.00003 2.08350 A8 2.15857 0.00000 0.00003 -0.00005 -0.00002 2.15855 A9 2.04108 0.00001 0.00001 0.00004 0.00005 2.04113 A10 2.10726 0.00000 0.00003 -0.00006 -0.00003 2.10723 A11 2.09028 -0.00001 -0.00001 -0.00009 -0.00010 2.09018 A12 2.08564 0.00002 -0.00002 0.00015 0.00013 2.08577 A13 2.09160 0.00000 0.00001 0.00001 0.00002 2.09162 A14 2.09602 0.00001 0.00002 0.00004 0.00006 2.09608 A15 2.09557 -0.00001 -0.00004 -0.00005 -0.00009 2.09549 A16 2.09350 0.00000 -0.00001 0.00001 -0.00001 2.09350 A17 2.09509 0.00001 0.00004 0.00003 0.00007 2.09516 A18 2.09460 -0.00001 -0.00003 -0.00004 -0.00007 2.09453 A19 1.93165 -0.00005 0.00019 -0.00026 -0.00006 1.93159 A20 1.98099 0.00000 -0.00015 -0.00019 -0.00034 1.98064 A21 1.87112 0.00000 -0.00007 -0.00010 -0.00018 1.87094 A22 1.83071 0.00000 -0.00008 0.00004 -0.00005 1.83066 A23 1.92546 0.00005 0.00044 0.00032 0.00076 1.92621 A24 1.92459 0.00000 -0.00030 0.00022 -0.00008 1.92451 A25 1.93141 -0.00001 -0.00033 -0.00011 -0.00045 1.93097 A26 1.93366 -0.00001 0.00021 -0.00005 0.00017 1.93382 A27 2.03581 0.00000 0.00051 0.00008 0.00060 2.03641 A28 1.89846 0.00000 -0.00014 0.00002 -0.00013 1.89834 A29 1.78415 0.00001 0.00036 0.00007 0.00043 1.78458 A30 1.87134 0.00001 -0.00065 0.00000 -0.00065 1.87069 A31 1.99175 -0.00001 0.00138 0.00016 0.00155 1.99330 A32 1.64875 0.00000 0.00074 0.00012 0.00086 1.64961 A33 1.88112 0.00009 0.00059 0.00022 0.00081 1.88193 A34 1.82205 -0.00002 -0.00128 0.00001 -0.00128 1.82078 D1 -0.00581 0.00001 0.00030 0.00007 0.00037 -0.00544 D2 3.13039 0.00000 0.00075 -0.00006 0.00069 3.13107 D3 -3.13995 0.00001 0.00018 0.00023 0.00041 -3.13954 D4 -0.00376 0.00000 0.00063 0.00010 0.00073 -0.00303 D5 0.00304 0.00000 0.00000 0.00021 0.00021 0.00324 D6 -3.13721 0.00000 -0.00005 0.00013 0.00008 -3.13714 D7 3.13718 0.00000 0.00011 0.00005 0.00017 3.13734 D8 -0.00307 0.00000 0.00006 -0.00003 0.00003 -0.00304 D9 0.00472 -0.00001 -0.00038 -0.00034 -0.00072 0.00399 D10 -3.13833 -0.00001 -0.00112 -0.00044 -0.00156 -3.13989 D11 -3.13138 -0.00001 -0.00084 -0.00020 -0.00104 -3.13243 D12 0.00875 -0.00001 -0.00158 -0.00030 -0.00188 0.00687 D13 -1.70152 0.00002 -0.00065 0.00014 -0.00051 -1.70203 D14 0.35137 -0.00001 -0.00073 -0.00011 -0.00084 0.35053 D15 2.48097 -0.00001 -0.00125 -0.00003 -0.00128 2.47969 D16 1.43459 0.00001 -0.00020 0.00001 -0.00019 1.43440 D17 -2.79570 -0.00002 -0.00027 -0.00025 -0.00052 -2.79622 D18 -0.66611 -0.00001 -0.00080 -0.00017 -0.00096 -0.66707 D19 -0.00093 0.00001 0.00017 0.00033 0.00050 -0.00042 D20 3.13770 0.00000 0.00028 0.00005 0.00033 3.13803 D21 -3.14116 0.00001 0.00086 0.00042 0.00129 -3.13988 D22 -0.00254 0.00001 0.00097 0.00014 0.00111 -0.00142 D23 -1.98201 -0.00001 0.00474 0.00081 0.00554 -1.97646 D24 2.19393 0.00000 0.00500 0.00089 0.00589 2.19982 D25 0.04703 0.00000 0.00530 0.00087 0.00617 0.05320 D26 1.15816 -0.00001 0.00401 0.00071 0.00473 1.16289 D27 -0.94909 0.00000 0.00427 0.00079 0.00507 -0.94402 D28 -3.09599 0.00000 0.00458 0.00077 0.00535 -3.09063 D29 -0.00186 0.00000 0.00012 -0.00005 0.00007 -0.00178 D30 3.13862 0.00000 0.00024 -0.00025 0.00000 3.13861 D31 -3.14049 0.00001 0.00002 0.00023 0.00025 -3.14024 D32 -0.00002 0.00000 0.00014 0.00003 0.00017 0.00015 D33 0.00081 -0.00001 -0.00021 -0.00022 -0.00043 0.00038 D34 3.14106 0.00000 -0.00016 -0.00014 -0.00030 3.14076 D35 -3.13967 0.00000 -0.00033 -0.00002 -0.00035 -3.14002 D36 0.00058 0.00000 -0.00028 0.00006 -0.00022 0.00036 D37 1.11260 -0.00003 -0.00015 0.00002 -0.00013 1.11247 D38 2.97442 -0.00003 -0.00115 0.00011 -0.00103 2.97339 D39 -0.99203 0.00000 -0.00059 0.00021 -0.00038 -0.99241 D40 0.86979 0.00000 -0.00159 0.00030 -0.00128 0.86851 D41 -3.00612 -0.00003 -0.00057 -0.00015 -0.00072 -3.00683 D42 -1.14429 -0.00003 -0.00157 -0.00006 -0.00162 -1.14591 D43 0.63940 -0.00004 -0.00609 -0.00099 -0.00708 0.63232 D44 2.74843 -0.00003 -0.00597 -0.00103 -0.00699 2.74143 D45 -1.53943 -0.00003 -0.00621 -0.00098 -0.00719 -1.54662 D46 -1.14604 0.00002 0.00357 0.00047 0.00404 -1.14200 D47 -3.05980 -0.00007 0.00295 0.00020 0.00315 -3.05664 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.008048 0.001800 NO RMS Displacement 0.002065 0.001200 NO Predicted change in Energy=-4.571101D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.708868 -1.460219 -0.131794 2 6 0 0.557369 -0.669810 -0.301503 3 6 0 0.641412 0.723662 -0.129644 4 6 0 1.877361 1.303911 0.204466 5 6 0 3.014670 0.514077 0.366626 6 6 0 2.929303 -0.873142 0.197929 7 1 0 1.646668 -2.539240 -0.266231 8 1 0 1.950314 2.383562 0.335862 9 1 0 3.967250 0.974714 0.622719 10 1 0 3.816328 -1.492732 0.323207 11 6 0 -0.727010 -1.321449 -0.666072 12 1 0 -0.902077 -1.257931 -1.761926 13 1 0 -0.753214 -2.400915 -0.436750 14 6 0 -0.531422 1.657283 -0.286168 15 1 0 -0.388457 2.323093 -1.168500 16 1 0 -0.657905 2.287123 0.620041 17 8 0 -1.792654 1.058250 -0.561179 18 16 0 -2.049900 -0.450646 0.239737 19 8 0 -3.332732 -0.921627 -0.279543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406946 0.000000 3 C 2.430803 1.406543 0.000000 4 C 2.789601 2.427747 1.405663 0.000000 5 C 2.418964 2.808258 2.433632 1.394132 0.000000 6 C 1.393857 2.432457 2.809188 2.417888 1.400044 7 H 1.089142 2.163928 3.416976 3.878735 3.405097 8 H 3.879645 3.416081 2.164529 1.090061 2.151458 9 H 3.405654 3.896913 3.419105 2.156604 1.088660 10 H 2.156263 3.418812 3.898406 3.405128 2.161440 11 C 2.497641 1.485656 2.518494 3.799092 4.293692 12 H 3.084685 2.146790 2.995566 4.260870 4.797046 13 H 2.653253 2.175464 3.435444 4.588771 4.831101 14 C 3.842076 2.569253 1.507211 2.483512 3.782569 15 H 4.448255 3.256338 2.167494 2.838609 4.148544 16 H 4.495491 3.327099 2.166716 2.750815 4.086039 17 O 4.334479 2.928520 2.494563 3.757070 4.926186 18 S 3.909681 2.671858 2.959493 4.301522 5.157195 19 O 5.072439 3.898304 4.303865 5.686154 6.539746 6 7 8 9 10 6 C 0.000000 7 H 2.153249 0.000000 8 H 3.403464 4.968772 0.000000 9 H 2.161562 4.303859 2.476928 0.000000 10 H 1.089219 2.479927 4.302072 2.490135 0.000000 11 C 3.783663 2.697636 4.679641 5.382326 4.652949 12 H 4.320714 3.221018 5.079106 5.863581 5.163938 13 H 4.037058 2.409905 5.549523 5.899163 4.720492 14 C 4.314397 4.728137 2.659589 4.640046 5.403412 15 H 4.805266 5.347720 2.781476 4.898854 5.870768 16 H 4.799324 5.421283 2.625426 4.807752 5.864654 17 O 5.157848 4.985766 4.070742 5.880909 6.224976 18 S 4.997271 4.275844 4.903435 6.195516 5.958652 19 O 6.280399 5.235578 6.262073 7.596046 7.197119 11 12 13 14 15 11 C 0.000000 12 H 1.111566 0.000000 13 H 1.103867 1.756321 0.000000 14 C 3.009224 3.288422 4.067043 0.000000 15 H 3.694555 3.666019 4.794242 1.114563 0.000000 16 H 3.831534 4.277943 4.806619 1.110816 1.809081 17 O 2.609514 2.756740 3.614103 1.423087 1.985053 18 S 1.824507 2.444558 2.437741 2.650607 3.526634 19 O 2.664403 2.866818 2.977738 3.807644 4.470705 16 17 18 19 16 H 0.000000 17 O 2.047698 0.000000 18 S 3.094779 1.727544 0.000000 19 O 4.273175 2.524097 1.461893 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 -1.699351 -1.506969 0.111950 2 6 0 -0.594258 -0.643530 0.224817 3 6 0 -0.783842 0.744821 0.102745 4 6 0 -2.076855 1.246757 -0.125439 5 6 0 -3.167320 0.384675 -0.231758 6 6 0 -2.977066 -0.997266 -0.112738 7 1 0 -1.555314 -2.582260 0.208033 8 1 0 -2.231414 2.321852 -0.217714 9 1 0 -4.164679 0.784880 -0.405797 10 1 0 -3.827230 -1.673227 -0.194578 11 6 0 0.753941 -1.214110 0.477743 12 1 0 1.003069 -1.167428 1.560026 13 1 0 0.835904 -2.282784 0.213660 14 6 0 0.331916 1.752902 0.205424 15 1 0 0.208707 2.383833 1.115917 16 1 0 0.350030 2.413557 -0.687391 17 8 0 1.647079 1.235534 0.372322 18 16 0 1.946484 -0.230404 -0.491270 19 8 0 3.292195 -0.624990 -0.078359 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3882008 0.6908817 0.5591022 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.8582039990 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 3\exo\exo_pm6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000049 -0.000021 0.000021 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.722250054605E-01 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036129 -0.000041060 -0.000001984 2 6 -0.000000553 0.000070972 -0.000001202 3 6 -0.000016390 -0.000022240 -0.000000703 4 6 0.000055901 0.000008795 0.000009154 5 6 -0.000004874 0.000037416 -0.000001226 6 6 -0.000002181 -0.000034346 0.000002806 7 1 -0.000001749 -0.000000973 0.000000656 8 1 -0.000007639 0.000003518 0.000002905 9 1 0.000006768 -0.000005601 0.000002525 10 1 0.000007325 0.000005599 -0.000000703 11 6 -0.000100792 0.000010620 0.000031612 12 1 0.000017953 -0.000006484 -0.000013677 13 1 0.000010105 -0.000012501 -0.000002894 14 6 -0.000049053 -0.000003578 -0.000015868 15 1 0.000007241 0.000004608 -0.000000743 16 1 0.000002931 0.000005340 0.000003840 17 8 0.000024475 0.000018938 0.000000389 18 16 0.000012718 -0.000040021 -0.000030695 19 8 0.000001683 0.000000999 0.000015806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100792 RMS 0.000024336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054930 RMS 0.000012354 Search for a local minimum. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 DE= -6.00D-07 DEPred=-4.57D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.97D-02 DXMaxT set to 6.72D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00061 0.00427 0.01478 0.01575 0.01753 Eigenvalues --- 0.02055 0.02063 0.02102 0.02124 0.02129 Eigenvalues --- 0.02161 0.04407 0.05155 0.05657 0.06889 Eigenvalues --- 0.07125 0.08727 0.10435 0.11809 0.12470 Eigenvalues --- 0.14472 0.15989 0.16000 0.16001 0.16015 Eigenvalues --- 0.19060 0.20959 0.22000 0.22231 0.22675 Eigenvalues --- 0.24124 0.24641 0.28047 0.31103 0.32393 Eigenvalues --- 0.32497 0.32609 0.32701 0.34648 0.34847 Eigenvalues --- 0.34958 0.35009 0.35050 0.39732 0.41114 Eigenvalues --- 0.42990 0.43949 0.44680 0.45806 0.46026 Eigenvalues --- 0.53463 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.93713424D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03852 0.05184 -0.17964 0.09504 -0.00575 Iteration 1 RMS(Cart)= 0.00016571 RMS(Int)= 0.00000422 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65874 0.00005 0.00006 0.00008 0.00013 2.65887 R2 2.63401 0.00001 -0.00003 0.00002 -0.00001 2.63400 R3 2.05818 0.00000 0.00001 -0.00001 0.00000 2.05818 R4 2.65798 -0.00001 -0.00002 -0.00004 -0.00006 2.65793 R5 2.80748 0.00005 0.00012 0.00005 0.00017 2.80765 R6 2.65632 0.00005 0.00003 0.00009 0.00012 2.65644 R7 2.84822 0.00002 0.00004 0.00003 0.00007 2.84829 R8 2.63453 0.00000 -0.00003 0.00001 -0.00003 2.63450 R9 2.05992 0.00000 0.00000 0.00001 0.00001 2.05993 R10 2.64570 0.00003 0.00002 0.00008 0.00009 2.64579 R11 2.05727 0.00000 0.00000 0.00002 0.00001 2.05728 R12 2.05833 0.00000 0.00000 0.00001 0.00001 2.05833 R13 2.10056 0.00001 0.00002 0.00001 0.00003 2.10059 R14 2.08601 0.00001 0.00006 0.00000 0.00006 2.08607 R15 3.44782 -0.00004 -0.00018 -0.00011 -0.00028 3.44753 R16 2.10622 0.00000 -0.00001 0.00002 0.00001 2.10623 R17 2.09914 0.00001 0.00001 0.00001 0.00002 2.09916 R18 2.68925 -0.00001 -0.00005 -0.00003 -0.00008 2.68917 R19 3.26458 0.00002 0.00025 -0.00008 0.00017 3.26476 R20 2.76258 -0.00001 -0.00002 -0.00002 -0.00003 2.76255 A1 2.10427 -0.00001 0.00000 -0.00003 -0.00002 2.10424 A2 2.08856 0.00000 0.00000 -0.00001 -0.00001 2.08856 A3 2.09033 0.00000 -0.00001 0.00004 0.00003 2.09036 A4 2.08625 0.00000 -0.00001 0.00004 0.00002 2.08627 A5 2.08374 -0.00001 -0.00008 -0.00003 -0.00012 2.08362 A6 2.11319 0.00001 0.00009 0.00000 0.00009 2.11328 A7 2.08350 0.00000 0.00000 -0.00001 -0.00001 2.08349 A8 2.15855 -0.00001 0.00000 -0.00006 -0.00005 2.15850 A9 2.04113 0.00002 0.00001 0.00007 0.00007 2.04120 A10 2.10723 0.00000 0.00001 -0.00001 0.00000 2.10723 A11 2.09018 -0.00001 -0.00002 -0.00004 -0.00006 2.09012 A12 2.08577 0.00001 0.00001 0.00005 0.00006 2.08583 A13 2.09162 0.00000 0.00000 0.00001 0.00001 2.09163 A14 2.09608 0.00001 0.00001 0.00005 0.00006 2.09614 A15 2.09549 -0.00001 -0.00002 -0.00005 -0.00007 2.09542 A16 2.09350 0.00000 0.00000 0.00000 0.00000 2.09350 A17 2.09516 0.00001 0.00002 0.00005 0.00006 2.09522 A18 2.09453 -0.00001 -0.00001 -0.00005 -0.00006 2.09446 A19 1.93159 -0.00001 -0.00010 -0.00009 -0.00018 1.93141 A20 1.98064 -0.00001 -0.00011 -0.00005 -0.00016 1.98048 A21 1.87094 0.00000 0.00007 -0.00002 0.00006 1.87100 A22 1.83066 0.00000 -0.00001 -0.00004 -0.00005 1.83061 A23 1.92621 0.00002 0.00014 0.00014 0.00027 1.92649 A24 1.92451 0.00001 0.00001 0.00007 0.00008 1.92458 A25 1.93097 0.00000 -0.00003 -0.00003 -0.00006 1.93091 A26 1.93382 0.00000 0.00001 -0.00003 -0.00002 1.93381 A27 2.03641 0.00000 -0.00007 0.00004 -0.00001 2.03639 A28 1.89834 0.00000 -0.00005 0.00000 -0.00005 1.89829 A29 1.78458 0.00000 0.00007 0.00003 0.00010 1.78467 A30 1.87069 0.00000 0.00007 -0.00002 0.00005 1.87073 A31 1.99330 0.00001 -0.00003 0.00005 0.00005 1.99334 A32 1.64961 0.00000 0.00004 0.00000 0.00005 1.64966 A33 1.88193 0.00001 0.00027 -0.00005 0.00022 1.88215 A34 1.82078 0.00001 -0.00010 0.00011 0.00000 1.82078 D1 -0.00544 0.00000 0.00004 0.00004 0.00008 -0.00536 D2 3.13107 0.00000 0.00009 0.00000 0.00009 3.13116 D3 -3.13954 0.00000 -0.00001 0.00005 0.00004 -3.13950 D4 -0.00303 0.00000 0.00003 0.00002 0.00005 -0.00299 D5 0.00324 0.00000 -0.00001 -0.00002 -0.00002 0.00322 D6 -3.13714 0.00000 -0.00003 0.00008 0.00004 -3.13709 D7 3.13734 0.00000 0.00005 -0.00003 0.00002 3.13736 D8 -0.00304 0.00000 0.00002 0.00006 0.00008 -0.00296 D9 0.00399 0.00000 -0.00004 -0.00005 -0.00009 0.00390 D10 -3.13989 0.00000 -0.00002 -0.00018 -0.00020 -3.14009 D11 -3.13243 0.00000 -0.00009 -0.00002 -0.00010 -3.13253 D12 0.00687 0.00000 -0.00007 -0.00014 -0.00021 0.00666 D13 -1.70203 0.00001 0.00039 0.00010 0.00049 -1.70154 D14 0.35053 -0.00001 0.00024 -0.00005 0.00019 0.35073 D15 2.47969 0.00000 0.00024 -0.00001 0.00023 2.47991 D16 1.43440 0.00001 0.00044 0.00006 0.00050 1.43489 D17 -2.79622 -0.00001 0.00029 -0.00008 0.00020 -2.79602 D18 -0.66707 0.00000 0.00028 -0.00004 0.00024 -0.66683 D19 -0.00042 0.00000 0.00001 0.00005 0.00006 -0.00037 D20 3.13803 0.00000 0.00006 0.00004 0.00010 3.13813 D21 -3.13988 0.00000 -0.00001 0.00016 0.00016 -3.13972 D22 -0.00142 0.00000 0.00004 0.00016 0.00020 -0.00122 D23 -1.97646 0.00000 -0.00032 0.00026 -0.00005 -1.97652 D24 2.19982 0.00000 -0.00025 0.00030 0.00005 2.19987 D25 0.05320 0.00000 -0.00030 0.00031 0.00002 0.05322 D26 1.16289 -0.00001 -0.00030 0.00014 -0.00016 1.16273 D27 -0.94402 0.00000 -0.00023 0.00017 -0.00005 -0.94407 D28 -3.09063 0.00000 -0.00028 0.00019 -0.00009 -3.09072 D29 -0.00178 0.00000 0.00002 -0.00003 0.00000 -0.00179 D30 3.13861 0.00000 0.00007 -0.00004 0.00003 3.13865 D31 -3.14024 0.00000 -0.00003 -0.00002 -0.00005 -3.14029 D32 0.00015 0.00000 0.00002 -0.00003 -0.00001 0.00014 D33 0.00038 0.00000 -0.00003 0.00001 -0.00002 0.00036 D34 3.14076 0.00000 0.00000 -0.00008 -0.00008 3.14068 D35 -3.14002 0.00000 -0.00007 0.00002 -0.00005 -3.14007 D36 0.00036 0.00000 -0.00004 -0.00007 -0.00011 0.00025 D37 1.11247 -0.00001 -0.00029 0.00007 -0.00022 1.11226 D38 2.97339 0.00000 -0.00033 0.00017 -0.00016 2.97323 D39 -0.99241 0.00000 -0.00029 0.00010 -0.00019 -0.99259 D40 0.86851 0.00001 -0.00033 0.00021 -0.00013 0.86838 D41 -3.00683 -0.00001 -0.00037 0.00003 -0.00033 -3.00717 D42 -1.14591 0.00000 -0.00041 0.00014 -0.00027 -1.14619 D43 0.63232 0.00000 0.00027 -0.00027 0.00001 0.63233 D44 2.74143 0.00000 0.00025 -0.00026 0.00000 2.74143 D45 -1.54662 0.00000 0.00025 -0.00024 0.00000 -1.54662 D46 -1.14200 0.00000 -0.00007 0.00009 0.00001 -1.14199 D47 -3.05664 -0.00002 -0.00035 0.00012 -0.00023 -3.05687 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000745 0.001800 YES RMS Displacement 0.000166 0.001200 YES Predicted change in Energy=-3.798025D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4069 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.3939 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0891 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4065 -DE/DX = 0.0 ! ! R5 R(2,11) 1.4857 -DE/DX = 0.0001 ! ! R6 R(3,4) 1.4057 -DE/DX = 0.0001 ! ! R7 R(3,14) 1.5072 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3941 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0901 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0887 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0892 -DE/DX = 0.0 ! ! R13 R(11,12) 1.1116 -DE/DX = 0.0 ! ! R14 R(11,13) 1.1039 -DE/DX = 0.0 ! ! R15 R(11,18) 1.8245 -DE/DX = 0.0 ! ! R16 R(14,15) 1.1146 -DE/DX = 0.0 ! ! R17 R(14,16) 1.1108 -DE/DX = 0.0 ! ! R18 R(14,17) 1.4231 -DE/DX = 0.0 ! ! R19 R(17,18) 1.7275 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4619 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.5655 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6659 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.7672 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.5333 -DE/DX = 0.0 ! ! A5 A(1,2,11) 119.3895 -DE/DX = 0.0 ! ! A6 A(3,2,11) 121.0766 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3758 -DE/DX = 0.0 ! ! A8 A(2,3,14) 123.676 -DE/DX = 0.0 ! ! A9 A(4,3,14) 116.9481 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.7352 -DE/DX = 0.0 ! ! A11 A(3,4,8) 119.7586 -DE/DX = 0.0 ! ! A12 A(5,4,8) 119.5059 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.841 -DE/DX = 0.0 ! ! A14 A(4,5,9) 120.0965 -DE/DX = 0.0 ! ! A15 A(6,5,9) 120.0625 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9485 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.044 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.0075 -DE/DX = 0.0 ! ! A19 A(2,11,12) 110.672 -DE/DX = 0.0 ! ! A20 A(2,11,13) 113.4824 -DE/DX = 0.0 ! ! A21 A(2,11,18) 107.1971 -DE/DX = 0.0 ! ! A22 A(12,11,13) 104.8891 -DE/DX = 0.0 ! ! A23 A(12,11,18) 110.364 -DE/DX = 0.0 ! ! A24 A(13,11,18) 110.2662 -DE/DX = 0.0 ! ! A25 A(3,14,15) 110.6362 -DE/DX = 0.0 ! ! A26 A(3,14,16) 110.7999 -DE/DX = 0.0 ! ! A27 A(3,14,17) 116.6776 -DE/DX = 0.0 ! ! A28 A(15,14,16) 108.7666 -DE/DX = 0.0 ! ! A29 A(15,14,17) 102.2487 -DE/DX = 0.0 ! ! A30 A(16,14,17) 107.1824 -DE/DX = 0.0 ! ! A31 A(14,17,18) 114.2074 -DE/DX = 0.0 ! ! A32 A(11,18,17) 94.5159 -DE/DX = 0.0 ! ! A33 A(11,18,19) 107.8267 -DE/DX = 0.0 ! ! A34 A(17,18,19) 104.3228 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.3115 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) 179.3973 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.8825 -DE/DX = 0.0 ! ! D4 D(7,1,2,11) -0.1737 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1859 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.7446 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.7565 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.174 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.2289 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) -179.9025 -DE/DX = 0.0 ! ! D11 D(11,2,3,4) -179.4748 -DE/DX = 0.0 ! ! D12 D(11,2,3,14) 0.3938 -DE/DX = 0.0 ! ! D13 D(1,2,11,12) -97.5193 -DE/DX = 0.0 ! ! D14 D(1,2,11,13) 20.0841 -DE/DX = 0.0 ! ! D15 D(1,2,11,18) 142.0756 -DE/DX = 0.0 ! ! D16 D(3,2,11,12) 82.1848 -DE/DX = 0.0 ! ! D17 D(3,2,11,13) -160.2118 -DE/DX = 0.0 ! ! D18 D(3,2,11,18) -38.2203 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -0.0243 -DE/DX = 0.0 ! ! D20 D(2,3,4,8) 179.7958 -DE/DX = 0.0 ! ! D21 D(14,3,4,5) -179.9017 -DE/DX = 0.0 ! ! D22 D(14,3,4,8) -0.0816 -DE/DX = 0.0 ! ! D23 D(2,3,14,15) -113.2431 -DE/DX = 0.0 ! ! D24 D(2,3,14,16) 126.0402 -DE/DX = 0.0 ! ! D25 D(2,3,14,17) 3.0481 -DE/DX = 0.0 ! ! D26 D(4,3,14,15) 66.6285 -DE/DX = 0.0 ! ! D27 D(4,3,14,16) -54.0882 -DE/DX = 0.0 ! ! D28 D(4,3,14,17) -177.0803 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.1022 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) 179.8294 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) -179.9228 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) 0.0088 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0217 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 179.9522 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -179.9099 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.0206 -DE/DX = 0.0 ! ! D37 D(2,11,18,17) 63.7401 -DE/DX = 0.0 ! ! D38 D(2,11,18,19) 170.3628 -DE/DX = 0.0 ! ! D39 D(12,11,18,17) -56.8607 -DE/DX = 0.0 ! ! D40 D(12,11,18,19) 49.762 -DE/DX = 0.0 ! ! D41 D(13,11,18,17) -172.2788 -DE/DX = 0.0 ! ! D42 D(13,11,18,19) -65.656 -DE/DX = 0.0 ! ! D43 D(3,14,17,18) 36.2293 -DE/DX = 0.0 ! ! D44 D(15,14,17,18) 157.0725 -DE/DX = 0.0 ! ! D45 D(16,14,17,18) -88.6147 -DE/DX = 0.0 ! ! D46 D(14,17,18,11) -65.4319 -DE/DX = 0.0 ! ! D47 D(14,17,18,19) -175.1327 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.708868 -1.460219 -0.131794 2 6 0 0.557369 -0.669810 -0.301503 3 6 0 0.641412 0.723662 -0.129644 4 6 0 1.877361 1.303911 0.204466 5 6 0 3.014670 0.514077 0.366626 6 6 0 2.929303 -0.873142 0.197929 7 1 0 1.646668 -2.539240 -0.266231 8 1 0 1.950314 2.383562 0.335862 9 1 0 3.967250 0.974714 0.622719 10 1 0 3.816328 -1.492732 0.323207 11 6 0 -0.727010 -1.321449 -0.666072 12 1 0 -0.902077 -1.257931 -1.761926 13 1 0 -0.753214 -2.400915 -0.436750 14 6 0 -0.531422 1.657283 -0.286168 15 1 0 -0.388457 2.323093 -1.168500 16 1 0 -0.657905 2.287123 0.620041 17 8 0 -1.792654 1.058250 -0.561179 18 16 0 -2.049900 -0.450646 0.239737 19 8 0 -3.332732 -0.921627 -0.279543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406946 0.000000 3 C 2.430803 1.406543 0.000000 4 C 2.789601 2.427747 1.405663 0.000000 5 C 2.418964 2.808258 2.433632 1.394132 0.000000 6 C 1.393857 2.432457 2.809188 2.417888 1.400044 7 H 1.089142 2.163928 3.416976 3.878735 3.405097 8 H 3.879645 3.416081 2.164529 1.090061 2.151458 9 H 3.405654 3.896913 3.419105 2.156604 1.088660 10 H 2.156263 3.418812 3.898406 3.405128 2.161440 11 C 2.497641 1.485656 2.518494 3.799092 4.293692 12 H 3.084685 2.146790 2.995566 4.260870 4.797046 13 H 2.653253 2.175464 3.435444 4.588771 4.831101 14 C 3.842076 2.569253 1.507211 2.483512 3.782569 15 H 4.448255 3.256338 2.167494 2.838609 4.148544 16 H 4.495491 3.327099 2.166716 2.750815 4.086039 17 O 4.334479 2.928520 2.494563 3.757070 4.926186 18 S 3.909681 2.671858 2.959493 4.301522 5.157195 19 O 5.072439 3.898304 4.303865 5.686154 6.539746 6 7 8 9 10 6 C 0.000000 7 H 2.153249 0.000000 8 H 3.403464 4.968772 0.000000 9 H 2.161562 4.303859 2.476928 0.000000 10 H 1.089219 2.479927 4.302072 2.490135 0.000000 11 C 3.783663 2.697636 4.679641 5.382326 4.652949 12 H 4.320714 3.221018 5.079106 5.863581 5.163938 13 H 4.037058 2.409905 5.549523 5.899163 4.720492 14 C 4.314397 4.728137 2.659589 4.640046 5.403412 15 H 4.805266 5.347720 2.781476 4.898854 5.870768 16 H 4.799324 5.421283 2.625426 4.807752 5.864654 17 O 5.157848 4.985766 4.070742 5.880909 6.224976 18 S 4.997271 4.275844 4.903435 6.195516 5.958652 19 O 6.280399 5.235578 6.262073 7.596046 7.197119 11 12 13 14 15 11 C 0.000000 12 H 1.111566 0.000000 13 H 1.103867 1.756321 0.000000 14 C 3.009224 3.288422 4.067043 0.000000 15 H 3.694555 3.666019 4.794242 1.114563 0.000000 16 H 3.831534 4.277943 4.806619 1.110816 1.809081 17 O 2.609514 2.756740 3.614103 1.423087 1.985053 18 S 1.824507 2.444558 2.437741 2.650607 3.526634 19 O 2.664403 2.866818 2.977738 3.807644 4.470705 16 17 18 19 16 H 0.000000 17 O 2.047698 0.000000 18 S 3.094779 1.727544 0.000000 19 O 4.273175 2.524097 1.461893 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 -1.699351 -1.506969 0.111950 2 6 0 -0.594258 -0.643530 0.224817 3 6 0 -0.783842 0.744821 0.102745 4 6 0 -2.076855 1.246757 -0.125439 5 6 0 -3.167320 0.384675 -0.231758 6 6 0 -2.977066 -0.997266 -0.112738 7 1 0 -1.555314 -2.582260 0.208033 8 1 0 -2.231414 2.321852 -0.217714 9 1 0 -4.164679 0.784880 -0.405797 10 1 0 -3.827230 -1.673227 -0.194578 11 6 0 0.753941 -1.214110 0.477743 12 1 0 1.003069 -1.167428 1.560026 13 1 0 0.835904 -2.282784 0.213660 14 6 0 0.331916 1.752902 0.205424 15 1 0 0.208707 2.383833 1.115917 16 1 0 0.350030 2.413557 -0.687391 17 8 0 1.647079 1.235534 0.372322 18 16 0 1.946484 -0.230404 -0.491270 19 8 0 3.292195 -0.624990 -0.078359 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3882008 0.6908817 0.5591022 ********************************************************************** 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 -- -1.15815 -1.11715 -1.07495 -1.00853 -0.98332 Alpha occ. eigenvalues -- -0.91749 -0.86294 -0.81071 -0.78983 -0.71368 Alpha occ. eigenvalues -- -0.65208 -0.61728 -0.59703 -0.59169 -0.57864 Alpha occ. eigenvalues -- -0.54983 -0.53404 -0.53180 -0.51784 -0.49453 Alpha occ. eigenvalues -- -0.48502 -0.46928 -0.45591 -0.45180 -0.41023 Alpha occ. eigenvalues -- -0.39642 -0.36941 -0.35574 -0.32472 Alpha virt. eigenvalues -- -0.00610 -0.00496 0.00576 0.02886 0.04387 Alpha virt. eigenvalues -- 0.08119 0.10944 0.11666 0.13192 0.15285 Alpha virt. eigenvalues -- 0.16330 0.16592 0.16985 0.17546 0.18382 Alpha virt. eigenvalues -- 0.18519 0.19233 0.19717 0.19862 0.20087 Alpha virt. eigenvalues -- 0.20305 0.21103 0.21332 0.21468 0.21836 Alpha virt. eigenvalues -- 0.22224 0.23306 0.26451 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.15815 -1.11715 -1.07495 -1.00853 -0.98332 1 1 C 1S 0.05316 0.31690 -0.19355 0.22079 0.27095 2 1PX 0.02337 0.00204 0.04986 0.15223 -0.13537 3 1PY 0.02031 0.12341 -0.05285 0.00392 0.00075 4 1PZ 0.00123 -0.00806 0.01058 0.02218 -0.02073 5 2 C 1S 0.13978 0.37557 -0.04125 0.39528 -0.09918 6 1PX 0.04670 -0.08577 0.10822 0.09278 -0.08430 7 1PY 0.01183 0.06010 0.04944 -0.12599 -0.15074 8 1PZ -0.00043 -0.01862 0.01070 0.01964 -0.00338 9 3 C 1S 0.10327 0.39775 0.06311 -0.06754 -0.39780 10 1PX 0.03270 -0.05569 0.15694 0.10025 0.00707 11 1PY -0.02803 -0.06224 0.06975 -0.18727 -0.08308 12 1PZ 0.00288 -0.00649 0.01461 0.02639 0.00475 13 4 C 1S 0.03544 0.33111 -0.13178 -0.32095 -0.23998 14 1PX 0.01626 0.04208 0.06483 0.04071 -0.16480 15 1PY -0.01535 -0.11429 0.07229 0.02365 -0.04246 16 1PZ 0.00278 0.01329 0.00416 0.00462 -0.02229 17 5 C 1S 0.02307 0.29664 -0.22901 -0.30061 0.16170 18 1PX 0.01371 0.11352 -0.05185 -0.05242 -0.05132 19 1PY -0.00416 -0.03823 0.04334 -0.03839 -0.16105 20 1PZ 0.00216 0.01926 -0.01063 -0.00515 0.00269 21 6 C 1S 0.02551 0.29512 -0.24260 -0.09974 0.39375 22 1PX 0.01480 0.09602 -0.04930 0.06593 0.03542 23 1PY 0.00629 0.07128 -0.04778 -0.10831 -0.00991 24 1PZ 0.00162 0.00952 -0.00420 0.01700 0.00568 25 7 H 1S 0.01924 0.09200 -0.06046 0.11269 0.11270 26 8 H 1S 0.00976 0.10029 -0.02885 -0.13917 -0.11914 27 9 H 1S 0.00473 0.08280 -0.07426 -0.12053 0.06713 28 10 H 1S 0.00550 0.08241 -0.07925 -0.03778 0.16836 29 11 C 1S 0.22743 0.11339 0.04048 0.42940 -0.08266 30 1PX 0.05453 -0.09203 -0.00148 -0.10831 0.01623 31 1PY 0.06449 0.03317 0.04061 0.01775 -0.02527 32 1PZ -0.03966 -0.00818 -0.00014 -0.02024 0.00493 33 12 H 1S 0.09226 0.04033 0.01863 0.16802 -0.03263 34 13 H 1S 0.08145 0.03812 -0.00235 0.18595 -0.02410 35 14 C 1S 0.09713 0.21280 0.37926 -0.18028 -0.18927 36 1PX 0.03733 -0.02798 0.15447 -0.01381 0.23643 37 1PY -0.05855 -0.06386 -0.08099 -0.02159 0.00265 38 1PZ -0.00499 -0.00319 0.01050 0.00175 0.01950 39 15 H 1S 0.02645 0.07881 0.13780 -0.08365 -0.08826 40 16 H 1S 0.03232 0.08029 0.14078 -0.08821 -0.08949 41 17 O 1S 0.25842 0.11704 0.58335 -0.16958 0.44974 42 1PX -0.02091 -0.09212 -0.21344 0.05121 0.00489 43 1PY -0.11686 0.01923 0.01737 -0.05179 -0.03130 44 1PZ -0.06391 -0.01171 -0.06706 0.01604 -0.04057 45 18 S 1S 0.59347 -0.09455 -0.00953 0.04044 0.01677 46 1PX 0.16689 -0.14662 -0.17665 -0.16326 -0.01666 47 1PY -0.04296 0.04365 0.14271 -0.06763 0.11412 48 1PZ 0.19363 -0.01564 0.03052 0.02868 0.02875 49 1D 0 -0.03496 0.00888 0.00695 0.00660 0.00181 50 1D+1 0.01598 -0.01550 -0.02106 -0.02059 -0.00321 51 1D-1 -0.00401 0.00355 0.01330 -0.00622 0.01604 52 1D+2 0.04044 -0.01666 -0.02917 -0.00901 -0.02022 53 1D-2 -0.02850 0.01131 0.00440 0.02507 -0.00307 54 19 O 1S 0.52163 -0.22731 -0.27052 -0.20567 -0.08322 55 1PX -0.27609 0.08968 0.08592 0.03393 0.02027 56 1PY 0.07903 -0.02634 -0.01288 -0.03080 0.01409 57 1PZ -0.05847 0.02940 0.03660 0.02596 0.01149 6 7 8 9 10 O O O O O Eigenvalues -- -0.91749 -0.86294 -0.81071 -0.78983 -0.71368 1 1 C 1S 0.33608 -0.09261 -0.08834 0.30695 0.14891 2 1PX -0.04536 -0.15112 -0.21888 -0.08488 0.21952 3 1PY 0.00150 -0.07141 0.03883 -0.18319 0.02197 4 1PZ -0.00548 -0.01794 -0.04261 -0.00457 0.01400 5 2 C 1S 0.07500 -0.19248 -0.10584 -0.26794 0.13184 6 1PX -0.17759 0.19069 -0.00872 -0.07115 -0.12296 7 1PY -0.00935 -0.07064 0.25780 -0.23101 -0.11450 8 1PZ -0.01925 0.03459 -0.04512 -0.00675 -0.06405 9 3 C 1S 0.10625 -0.13107 0.25057 -0.11847 -0.16824 10 1PX 0.10225 0.18919 0.05544 -0.16530 0.15212 11 1PY 0.02837 0.17748 -0.00516 0.29967 -0.06702 12 1PZ 0.02036 0.02084 -0.01318 -0.05391 -0.00930 13 4 C 1S -0.25395 -0.16370 -0.14658 0.30615 -0.11320 14 1PX 0.17306 -0.07683 0.21044 0.05406 -0.24021 15 1PY 0.03296 0.03930 -0.03841 0.17920 -0.02527 16 1PZ 0.02562 -0.01295 0.02818 -0.00695 -0.04700 17 5 C 1S -0.33416 0.18328 -0.15471 -0.20507 0.19946 18 1PX -0.01765 -0.12667 -0.01655 0.12781 -0.08464 19 1PY -0.12737 -0.14599 -0.20566 0.15846 0.13989 20 1PZ 0.00632 -0.00922 0.00923 0.00781 -0.02713 21 6 C 1S 0.12046 0.29023 0.23723 -0.03153 -0.20955 22 1PX 0.12755 -0.13508 -0.03553 0.17055 0.07631 23 1PY -0.17724 0.03271 -0.06993 -0.23153 0.12775 24 1PZ 0.03105 -0.02252 -0.00307 0.03956 -0.00333 25 7 H 1S 0.14640 -0.01080 -0.08317 0.23902 0.07118 26 8 H 1S -0.11050 -0.04163 -0.10833 0.23876 -0.04270 27 9 H 1S -0.16781 0.11936 -0.10551 -0.12715 0.17427 28 10 H 1S 0.05828 0.18020 0.14739 -0.00920 -0.18248 29 11 C 1S -0.28838 0.29584 -0.16415 0.06804 -0.25269 30 1PX -0.07015 0.08205 0.14661 0.13989 -0.04742 31 1PY -0.02612 -0.04232 0.14856 -0.09713 0.12667 32 1PZ 0.01160 0.00771 -0.06787 -0.01472 -0.16555 33 12 H 1S -0.12899 0.14337 -0.08893 0.03777 -0.21494 34 13 H 1S -0.11660 0.15767 -0.14283 0.09618 -0.16964 35 14 C 1S 0.29153 0.36320 -0.06663 0.03312 0.18433 36 1PX -0.02700 -0.05429 -0.18800 -0.06226 0.01030 37 1PY 0.03910 0.09584 -0.11726 0.09644 0.10490 38 1PZ 0.01200 0.00549 -0.06672 -0.03990 -0.07465 39 15 H 1S 0.14375 0.19254 -0.08366 0.03399 0.08441 40 16 H 1S 0.13335 0.18660 -0.04033 0.06966 0.16004 41 17 O 1S -0.09296 -0.31860 -0.13648 -0.00997 -0.22474 42 1PX -0.11045 -0.15960 0.11942 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0.85122 27 9 H 1S 0.84875 28 10 H 1S 0.85232 29 11 C 1S 1.13261 30 1PX 1.09553 31 1PY 1.17541 32 1PZ 1.21178 33 12 H 1S 0.78755 34 13 H 1S 0.80893 35 14 C 1S 1.09237 36 1PX 0.79393 37 1PY 0.98510 38 1PZ 1.13397 39 15 H 1S 0.84097 40 16 H 1S 0.86889 41 17 O 1S 1.87628 42 1PX 1.37214 43 1PY 1.55092 44 1PZ 1.79460 45 18 S 1S 1.84438 46 1PX 0.74192 47 1PY 0.77115 48 1PZ 1.07622 49 1D 0 0.06335 50 1D+1 0.07931 51 1D-1 0.02898 52 1D+2 0.07845 53 1D-2 0.10218 54 19 O 1S 1.88485 55 1PX 1.35581 56 1PY 1.66594 57 1PZ 1.75345 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.200580 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.905290 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.116217 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138842 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.159706 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.115878 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 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0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 0.808927 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.005361 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840971 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.868885 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.593936 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.785925 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.660056 Mulliken charges: 1 1 C -0.200580 2 C 0.094710 3 C -0.116217 4 C -0.138842 5 C -0.159706 6 C -0.115878 7 H 0.155756 8 H 0.148779 9 H 0.151245 10 H 0.147682 11 C -0.615335 12 H 0.212447 13 H 0.191073 14 C -0.005361 15 H 0.159029 16 H 0.131115 17 O -0.593936 18 S 1.214075 19 O -0.660056 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.044824 2 C 0.094710 3 C -0.116217 4 C 0.009937 5 C -0.008461 6 C 0.031804 11 C -0.211815 14 C 0.284783 17 O -0.593936 18 S 1.214075 19 O -0.660056 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7076 Y= -0.1227 Z= -1.6196 Tot= 4.9799 N-N= 3.398582039990D+02 E-N=-6.079017522962D+02 KE=-3.431901486580D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.158147 -0.918957 2 O -1.117154 -1.088021 3 O -1.074954 -0.952420 4 O -1.008531 -0.994642 5 O -0.983316 -0.934446 6 O -0.917491 -0.879002 7 O -0.862941 -0.832339 8 O -0.810706 -0.731515 9 O -0.789830 -0.758518 10 O -0.713679 -0.682191 11 O -0.652076 -0.592784 12 O -0.617284 -0.538377 13 O -0.597035 -0.575763 14 O -0.591693 -0.524751 15 O -0.578637 -0.564918 16 O -0.549835 -0.492923 17 O -0.534042 -0.504164 18 O -0.531802 -0.457237 19 O -0.517842 -0.455952 20 O -0.494528 -0.441216 21 O -0.485023 -0.437528 22 O -0.469278 -0.406640 23 O -0.455906 -0.428643 24 O -0.451796 -0.352062 25 O -0.410226 -0.297710 26 O -0.396424 -0.284901 27 O -0.369414 -0.389251 28 O -0.355739 -0.381826 29 O -0.324716 -0.260810 30 V -0.006097 -0.276565 31 V -0.004962 -0.275056 32 V 0.005755 -0.133108 33 V 0.028861 -0.127190 34 V 0.043865 -0.139988 35 V 0.081190 -0.241789 36 V 0.109443 -0.144413 37 V 0.116662 -0.197802 38 V 0.131921 -0.198101 39 V 0.152852 -0.228096 40 V 0.163297 -0.203853 41 V 0.165916 -0.167003 42 V 0.169855 -0.202461 43 V 0.175460 -0.206632 44 V 0.183823 -0.245106 45 V 0.185190 -0.248725 46 V 0.192334 -0.246396 47 V 0.197165 -0.209769 48 V 0.198622 -0.151933 49 V 0.200867 -0.245667 50 V 0.203046 -0.128348 51 V 0.211033 -0.240939 52 V 0.213324 -0.236338 53 V 0.214680 -0.231576 54 V 0.218355 -0.193183 55 V 0.222241 -0.133654 56 V 0.233059 -0.113119 57 V 0.264505 -0.032174 Total kinetic energy from orbitals=-3.431901486580D+01 1|1| IMPERIAL COLLEGE-CHWS-289|FOpt|RPM6|ZDO|C8H8O2S1|JD2615|11-Mar-20 18|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=ful l gfprint||Title Card Required||0,1|C,1.7088679105,-1.4602186912,-0.13 17941361|C,0.5573692343,-0.6698101166,-0.3015031226|C,0.6414115675,0.7 236619984,-0.1296436851|C,1.8773611848,1.3039105146,0.2044663503|C,3.0 146696523,0.5140772662,0.3666256995|C,2.929303193,-0.8731421919,0.1979 292118|H,1.646668203,-2.5392402761,-0.2662307573|H,1.9503135819,2.3835 616229,0.3358624032|H,3.9672503561,0.9747137069,0.622718769|H,3.816327 8716,-1.4927318702,0.3232065831|C,-0.727010394,-1.3214492615,-0.666071 9473|H,-0.9020767837,-1.2579313397,-1.7619264466|H,-0.7532136444,-2.40 09150735,-0.4367502646|C,-0.5314219621,1.6572828907,-0.2861682807|H,-0 .3884568506,2.3230926347,-1.1684996719|H,-0.6579046825,2.2871225774,0. 6200414024|O,-1.7926538593,1.0582495915,-0.5611789688|S,-2.0498998297, -0.4506458523,0.2397371032|O,-3.3327315284,-0.9216266705,-0.2795430815 ||Version=EM64W-G09RevD.01|State=1-A|HF=-0.072225|RMSD=3.390e-009|RMSF =2.434e-005|Dipole=1.8016283,0.0563428,0.7678818|PG=C01 [X(C8H8O2S1)]| |@ What some people mistake for the high cost of living is really the cost of living high. -- Doug Larson Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 11 16:25:04 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 3\exo\exo_pm6_min.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.7088679105,-1.4602186912,-0.1317941361 C,0,0.5573692343,-0.6698101166,-0.3015031226 C,0,0.6414115675,0.7236619984,-0.1296436851 C,0,1.8773611848,1.3039105146,0.2044663503 C,0,3.0146696523,0.5140772662,0.3666256995 C,0,2.929303193,-0.8731421919,0.1979292118 H,0,1.646668203,-2.5392402761,-0.2662307573 H,0,1.9503135819,2.3835616229,0.3358624032 H,0,3.9672503561,0.9747137069,0.622718769 H,0,3.8163278716,-1.4927318702,0.3232065831 C,0,-0.727010394,-1.3214492615,-0.6660719473 H,0,-0.9020767837,-1.2579313397,-1.7619264466 H,0,-0.7532136444,-2.4009150735,-0.4367502646 C,0,-0.5314219621,1.6572828907,-0.2861682807 H,0,-0.3884568506,2.3230926347,-1.1684996719 H,0,-0.6579046825,2.2871225774,0.6200414024 O,0,-1.7926538593,1.0582495915,-0.5611789688 S,0,-2.0498998297,-0.4506458523,0.2397371032 O,0,-3.3327315284,-0.9216266705,-0.2795430815 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4069 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3939 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0891 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4065 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.4857 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4057 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.5072 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3941 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0901 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0887 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0892 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.1116 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.1039 calculate D2E/DX2 analytically ! ! R15 R(11,18) 1.8245 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.1146 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.1108 calculate D2E/DX2 analytically ! ! R18 R(14,17) 1.4231 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.7275 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.4619 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.5655 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6659 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.7672 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.5333 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 119.3895 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 121.0766 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.3758 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 123.676 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 116.9481 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.7352 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 119.7586 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 119.5059 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.841 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 120.0965 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 120.0625 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9485 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 120.044 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 120.0075 calculate D2E/DX2 analytically ! ! A19 A(2,11,12) 110.672 calculate D2E/DX2 analytically ! ! A20 A(2,11,13) 113.4824 calculate D2E/DX2 analytically ! ! A21 A(2,11,18) 107.1971 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 104.8891 calculate D2E/DX2 analytically ! ! A23 A(12,11,18) 110.364 calculate D2E/DX2 analytically ! ! A24 A(13,11,18) 110.2662 calculate D2E/DX2 analytically ! ! A25 A(3,14,15) 110.6362 calculate D2E/DX2 analytically ! ! A26 A(3,14,16) 110.7999 calculate D2E/DX2 analytically ! ! A27 A(3,14,17) 116.6776 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 108.7666 calculate D2E/DX2 analytically ! ! A29 A(15,14,17) 102.2487 calculate D2E/DX2 analytically ! ! A30 A(16,14,17) 107.1824 calculate D2E/DX2 analytically ! ! A31 A(14,17,18) 114.2074 calculate D2E/DX2 analytically ! ! A32 A(11,18,17) 94.5159 calculate D2E/DX2 analytically ! ! A33 A(11,18,19) 107.8267 calculate D2E/DX2 analytically ! ! A34 A(17,18,19) 104.3228 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.3115 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) 179.3973 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.8825 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,11) -0.1737 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.1859 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.7446 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.7565 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.174 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.2289 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) -179.9025 calculate D2E/DX2 analytically ! ! D11 D(11,2,3,4) -179.4748 calculate D2E/DX2 analytically ! ! D12 D(11,2,3,14) 0.3938 calculate D2E/DX2 analytically ! ! D13 D(1,2,11,12) -97.5193 calculate D2E/DX2 analytically ! ! D14 D(1,2,11,13) 20.0841 calculate D2E/DX2 analytically ! ! D15 D(1,2,11,18) 142.0756 calculate D2E/DX2 analytically ! ! D16 D(3,2,11,12) 82.1848 calculate D2E/DX2 analytically ! ! D17 D(3,2,11,13) -160.2118 calculate D2E/DX2 analytically ! ! D18 D(3,2,11,18) -38.2203 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) -0.0243 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,8) 179.7958 calculate D2E/DX2 analytically ! ! D21 D(14,3,4,5) -179.9017 calculate D2E/DX2 analytically ! ! D22 D(14,3,4,8) -0.0816 calculate D2E/DX2 analytically ! ! D23 D(2,3,14,15) -113.2431 calculate D2E/DX2 analytically ! ! D24 D(2,3,14,16) 126.0402 calculate D2E/DX2 analytically ! ! D25 D(2,3,14,17) 3.0481 calculate D2E/DX2 analytically ! ! D26 D(4,3,14,15) 66.6285 calculate D2E/DX2 analytically ! ! D27 D(4,3,14,16) -54.0882 calculate D2E/DX2 analytically ! ! D28 D(4,3,14,17) -177.0803 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.1022 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) 179.8294 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) -179.9228 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) 0.0088 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0217 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) 179.9522 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) -179.9099 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) 0.0206 calculate D2E/DX2 analytically ! ! D37 D(2,11,18,17) 63.7401 calculate D2E/DX2 analytically ! ! D38 D(2,11,18,19) 170.3628 calculate D2E/DX2 analytically ! ! D39 D(12,11,18,17) -56.8607 calculate D2E/DX2 analytically ! ! D40 D(12,11,18,19) 49.762 calculate D2E/DX2 analytically ! ! D41 D(13,11,18,17) -172.2788 calculate D2E/DX2 analytically ! ! D42 D(13,11,18,19) -65.656 calculate D2E/DX2 analytically ! ! D43 D(3,14,17,18) 36.2293 calculate D2E/DX2 analytically ! ! D44 D(15,14,17,18) 157.0725 calculate D2E/DX2 analytically ! ! D45 D(16,14,17,18) -88.6147 calculate D2E/DX2 analytically ! ! D46 D(14,17,18,11) -65.4319 calculate D2E/DX2 analytically ! ! D47 D(14,17,18,19) -175.1327 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 1.708868 -1.460219 -0.131794 2 6 0 0.557369 -0.669810 -0.301503 3 6 0 0.641412 0.723662 -0.129644 4 6 0 1.877361 1.303911 0.204466 5 6 0 3.014670 0.514077 0.366626 6 6 0 2.929303 -0.873142 0.197929 7 1 0 1.646668 -2.539240 -0.266231 8 1 0 1.950314 2.383562 0.335862 9 1 0 3.967250 0.974714 0.622719 10 1 0 3.816328 -1.492732 0.323207 11 6 0 -0.727010 -1.321449 -0.666072 12 1 0 -0.902077 -1.257931 -1.761926 13 1 0 -0.753214 -2.400915 -0.436750 14 6 0 -0.531422 1.657283 -0.286168 15 1 0 -0.388457 2.323093 -1.168500 16 1 0 -0.657905 2.287123 0.620041 17 8 0 -1.792654 1.058250 -0.561179 18 16 0 -2.049900 -0.450646 0.239737 19 8 0 -3.332732 -0.921627 -0.279543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406946 0.000000 3 C 2.430803 1.406543 0.000000 4 C 2.789601 2.427747 1.405663 0.000000 5 C 2.418964 2.808258 2.433632 1.394132 0.000000 6 C 1.393857 2.432457 2.809188 2.417888 1.400044 7 H 1.089142 2.163928 3.416976 3.878735 3.405097 8 H 3.879645 3.416081 2.164529 1.090061 2.151458 9 H 3.405654 3.896913 3.419105 2.156604 1.088660 10 H 2.156263 3.418812 3.898406 3.405128 2.161440 11 C 2.497641 1.485656 2.518494 3.799092 4.293692 12 H 3.084685 2.146790 2.995566 4.260870 4.797046 13 H 2.653253 2.175464 3.435444 4.588771 4.831101 14 C 3.842076 2.569253 1.507211 2.483512 3.782569 15 H 4.448255 3.256338 2.167494 2.838609 4.148544 16 H 4.495491 3.327099 2.166716 2.750815 4.086039 17 O 4.334479 2.928520 2.494563 3.757070 4.926186 18 S 3.909681 2.671858 2.959493 4.301522 5.157195 19 O 5.072439 3.898304 4.303865 5.686154 6.539746 6 7 8 9 10 6 C 0.000000 7 H 2.153249 0.000000 8 H 3.403464 4.968772 0.000000 9 H 2.161562 4.303859 2.476928 0.000000 10 H 1.089219 2.479927 4.302072 2.490135 0.000000 11 C 3.783663 2.697636 4.679641 5.382326 4.652949 12 H 4.320714 3.221018 5.079106 5.863581 5.163938 13 H 4.037058 2.409905 5.549523 5.899163 4.720492 14 C 4.314397 4.728137 2.659589 4.640046 5.403412 15 H 4.805266 5.347720 2.781476 4.898854 5.870768 16 H 4.799324 5.421283 2.625426 4.807752 5.864654 17 O 5.157848 4.985766 4.070742 5.880909 6.224976 18 S 4.997271 4.275844 4.903435 6.195516 5.958652 19 O 6.280399 5.235578 6.262073 7.596046 7.197119 11 12 13 14 15 11 C 0.000000 12 H 1.111566 0.000000 13 H 1.103867 1.756321 0.000000 14 C 3.009224 3.288422 4.067043 0.000000 15 H 3.694555 3.666019 4.794242 1.114563 0.000000 16 H 3.831534 4.277943 4.806619 1.110816 1.809081 17 O 2.609514 2.756740 3.614103 1.423087 1.985053 18 S 1.824507 2.444558 2.437741 2.650607 3.526634 19 O 2.664403 2.866818 2.977738 3.807644 4.470705 16 17 18 19 16 H 0.000000 17 O 2.047698 0.000000 18 S 3.094779 1.727544 0.000000 19 O 4.273175 2.524097 1.461893 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 -1.699351 -1.506969 0.111950 2 6 0 -0.594258 -0.643530 0.224817 3 6 0 -0.783842 0.744821 0.102745 4 6 0 -2.076855 1.246757 -0.125439 5 6 0 -3.167320 0.384675 -0.231758 6 6 0 -2.977066 -0.997266 -0.112738 7 1 0 -1.555314 -2.582260 0.208033 8 1 0 -2.231414 2.321852 -0.217714 9 1 0 -4.164679 0.784880 -0.405797 10 1 0 -3.827230 -1.673227 -0.194578 11 6 0 0.753941 -1.214110 0.477743 12 1 0 1.003069 -1.167428 1.560026 13 1 0 0.835904 -2.282784 0.213660 14 6 0 0.331916 1.752902 0.205424 15 1 0 0.208707 2.383833 1.115917 16 1 0 0.350030 2.413557 -0.687391 17 8 0 1.647079 1.235534 0.372322 18 16 0 1.946484 -0.230404 -0.491270 19 8 0 3.292195 -0.624990 -0.078359 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3882008 0.6908817 0.5591022 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.211307844428 -2.847759170213 0.211555336040 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 -1.122985297858 -1.216095512802 0.424842588402 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 -1.481246680270 1.407508488415 0.194159824251 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 -3.924686708854 2.356029400304 -0.237045223871 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 -5.985366538838 0.726930320989 -0.437959032878 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 -5.625840090139 -1.884560242029 -0.213043814648 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 -2.939117553397 -4.879765006312 0.393124957220 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -4.216762284170 4.387665175314 -0.411420671254 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 -7.870103069401 1.483207416687 -0.766845550410 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -7.232416329871 -3.161940602143 -0.367699690943 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 C11 Shell 11 SP 6 bf 29 - 32 1.424742267385 -2.294335899725 0.902804003239 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 33 - 33 1.895525106415 -2.206118976209 2.948022103262 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 34 - 34 1.579630526385 -4.313836723739 0.403759619334 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 C14 Shell 14 SP 6 bf 35 - 38 0.627230594060 3.312505424277 0.388195272569 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 39 - 39 0.394399859338 4.504790655981 2.108777221901 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 0.661460503702 4.560962131228 -1.298980943562 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 O17 Shell 17 SP 6 bf 41 - 44 3.112527780890 2.334820731560 0.703586052930 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 S18 Shell 18 SPD 6 bf 45 - 53 3.678321744283 -0.435399594603 -0.928366548152 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 O19 Shell 19 SP 6 bf 54 - 57 6.221346859875 -1.181059158118 -0.148076802148 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.8582039990 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jd2615\Desktop\TS\Tasks\Task 3\exo\exo_pm6_min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.722250054627E-01 A.U. after 2 cycles NFock= 1 Conv=0.61D-09 -V/T= 0.9979 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=2.74D-01 Max=3.68D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.92D-02 Max=4.29D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.12D-02 Max=1.14D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.09D-03 Max=4.47D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.16D-03 Max=1.32D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.99D-04 Max=3.13D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.71D-05 Max=1.17D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.39D-05 Max=1.83D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.17D-06 Max=5.70D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.60D-06 Max=2.10D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.62D-07 Max=4.72D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=7.49D-08 Max=7.17D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 2 RMS=1.56D-08 Max=1.17D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.03D-09 Max=2.36D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.38 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 -- -1.15815 -1.11715 -1.07495 -1.00853 -0.98332 Alpha occ. eigenvalues -- -0.91749 -0.86294 -0.81071 -0.78983 -0.71368 Alpha occ. eigenvalues -- -0.65208 -0.61728 -0.59703 -0.59169 -0.57864 Alpha occ. eigenvalues -- -0.54983 -0.53404 -0.53180 -0.51784 -0.49453 Alpha occ. eigenvalues -- -0.48502 -0.46928 -0.45591 -0.45180 -0.41023 Alpha occ. eigenvalues -- -0.39642 -0.36941 -0.35574 -0.32472 Alpha virt. eigenvalues -- -0.00610 -0.00496 0.00576 0.02886 0.04387 Alpha virt. eigenvalues -- 0.08119 0.10944 0.11666 0.13192 0.15285 Alpha virt. eigenvalues -- 0.16330 0.16592 0.16985 0.17546 0.18382 Alpha virt. eigenvalues -- 0.18519 0.19233 0.19717 0.19862 0.20087 Alpha virt. eigenvalues -- 0.20305 0.21103 0.21332 0.21468 0.21836 Alpha virt. eigenvalues -- 0.22224 0.23306 0.26451 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.15815 -1.11715 -1.07495 -1.00853 -0.98332 1 1 C 1S 0.05316 0.31690 -0.19355 0.22079 0.27095 2 1PX 0.02337 0.00204 0.04986 0.15223 -0.13537 3 1PY 0.02031 0.12341 -0.05285 0.00392 0.00075 4 1PZ 0.00123 -0.00806 0.01058 0.02218 -0.02073 5 2 C 1S 0.13978 0.37557 -0.04125 0.39528 -0.09918 6 1PX 0.04670 -0.08577 0.10822 0.09278 -0.08430 7 1PY 0.01183 0.06010 0.04944 -0.12599 -0.15074 8 1PZ -0.00043 -0.01862 0.01070 0.01964 -0.00338 9 3 C 1S 0.10327 0.39775 0.06311 -0.06754 -0.39780 10 1PX 0.03270 -0.05569 0.15694 0.10025 0.00707 11 1PY -0.02803 -0.06224 0.06975 -0.18727 -0.08308 12 1PZ 0.00288 -0.00649 0.01461 0.02639 0.00475 13 4 C 1S 0.03544 0.33111 -0.13178 -0.32095 -0.23998 14 1PX 0.01626 0.04208 0.06483 0.04071 -0.16480 15 1PY -0.01535 -0.11429 0.07229 0.02365 -0.04246 16 1PZ 0.00278 0.01329 0.00416 0.00462 -0.02229 17 5 C 1S 0.02307 0.29664 -0.22901 -0.30061 0.16170 18 1PX 0.01371 0.11352 -0.05185 -0.05242 -0.05132 19 1PY -0.00416 -0.03823 0.04334 -0.03839 -0.16105 20 1PZ 0.00216 0.01926 -0.01063 -0.00515 0.00269 21 6 C 1S 0.02551 0.29512 -0.24260 -0.09974 0.39375 22 1PX 0.01480 0.09602 -0.04930 0.06593 0.03542 23 1PY 0.00629 0.07128 -0.04778 -0.10831 -0.00991 24 1PZ 0.00162 0.00952 -0.00420 0.01700 0.00568 25 7 H 1S 0.01924 0.09200 -0.06046 0.11269 0.11270 26 8 H 1S 0.00976 0.10029 -0.02885 -0.13917 -0.11914 27 9 H 1S 0.00473 0.08280 -0.07426 -0.12053 0.06713 28 10 H 1S 0.00550 0.08241 -0.07925 -0.03778 0.16836 29 11 C 1S 0.22743 0.11339 0.04048 0.42940 -0.08266 30 1PX 0.05453 -0.09203 -0.00148 -0.10831 0.01623 31 1PY 0.06449 0.03317 0.04061 0.01775 -0.02527 32 1PZ -0.03966 -0.00818 -0.00014 -0.02024 0.00493 33 12 H 1S 0.09226 0.04033 0.01863 0.16802 -0.03263 34 13 H 1S 0.08145 0.03812 -0.00235 0.18595 -0.02410 35 14 C 1S 0.09713 0.21280 0.37926 -0.18028 -0.18927 36 1PX 0.03733 -0.02798 0.15447 -0.01381 0.23643 37 1PY -0.05855 -0.06386 -0.08099 -0.02159 0.00265 38 1PZ -0.00499 -0.00319 0.01050 0.00175 0.01950 39 15 H 1S 0.02645 0.07881 0.13780 -0.08365 -0.08826 40 16 H 1S 0.03232 0.08029 0.14078 -0.08821 -0.08949 41 17 O 1S 0.25842 0.11704 0.58335 -0.16958 0.44974 42 1PX -0.02091 -0.09212 -0.21344 0.05121 0.00489 43 1PY -0.11686 0.01923 0.01737 -0.05179 -0.03130 44 1PZ -0.06391 -0.01171 -0.06706 0.01604 -0.04057 45 18 S 1S 0.59347 -0.09455 -0.00953 0.04044 0.01677 46 1PX 0.16689 -0.14662 -0.17665 -0.16326 -0.01666 47 1PY -0.04296 0.04365 0.14271 -0.06763 0.11412 48 1PZ 0.19363 -0.01564 0.03052 0.02868 0.02875 49 1D 0 -0.03496 0.00888 0.00695 0.00660 0.00181 50 1D+1 0.01598 -0.01550 -0.02106 -0.02059 -0.00321 51 1D-1 -0.00401 0.00355 0.01330 -0.00622 0.01604 52 1D+2 0.04044 -0.01666 -0.02917 -0.00901 -0.02022 53 1D-2 -0.02850 0.01131 0.00440 0.02507 -0.00307 54 19 O 1S 0.52163 -0.22731 -0.27052 -0.20567 -0.08322 55 1PX -0.27609 0.08968 0.08592 0.03393 0.02027 56 1PY 0.07903 -0.02634 -0.01288 -0.03080 0.01409 57 1PZ -0.05847 0.02940 0.03660 0.02596 0.01149 6 7 8 9 10 O O O O O Eigenvalues -- -0.91749 -0.86294 -0.81071 -0.78983 -0.71368 1 1 C 1S 0.33608 -0.09261 -0.08834 0.30695 0.14891 2 1PX -0.04536 -0.15112 -0.21888 -0.08488 0.21952 3 1PY 0.00150 -0.07141 0.03883 -0.18319 0.02197 4 1PZ -0.00548 -0.01794 -0.04261 -0.00457 0.01400 5 2 C 1S 0.07500 -0.19248 -0.10584 -0.26794 0.13184 6 1PX -0.17759 0.19069 -0.00872 -0.07115 -0.12296 7 1PY -0.00935 -0.07064 0.25780 -0.23101 -0.11450 8 1PZ -0.01925 0.03459 -0.04512 -0.00675 -0.06405 9 3 C 1S 0.10625 -0.13107 0.25057 -0.11847 -0.16824 10 1PX 0.10225 0.18919 0.05544 -0.16530 0.15212 11 1PY 0.02837 0.17748 -0.00516 0.29967 -0.06702 12 1PZ 0.02036 0.02084 -0.01318 -0.05391 -0.00930 13 4 C 1S -0.25395 -0.16370 -0.14658 0.30615 -0.11320 14 1PX 0.17306 -0.07683 0.21044 0.05406 -0.24021 15 1PY 0.03296 0.03930 -0.03841 0.17920 -0.02527 16 1PZ 0.02562 -0.01295 0.02818 -0.00695 -0.04700 17 5 C 1S -0.33416 0.18328 -0.15471 -0.20507 0.19946 18 1PX -0.01765 -0.12667 -0.01655 0.12781 -0.08464 19 1PY -0.12737 -0.14599 -0.20566 0.15846 0.13989 20 1PZ 0.00632 -0.00922 0.00923 0.00781 -0.02713 21 6 C 1S 0.12046 0.29023 0.23723 -0.03153 -0.20955 22 1PX 0.12755 -0.13508 -0.03553 0.17055 0.07631 23 1PY -0.17724 0.03271 -0.06993 -0.23153 0.12775 24 1PZ 0.03105 -0.02252 -0.00307 0.03956 -0.00333 25 7 H 1S 0.14640 -0.01080 -0.08317 0.23902 0.07118 26 8 H 1S -0.11050 -0.04163 -0.10833 0.23876 -0.04270 27 9 H 1S -0.16781 0.11936 -0.10551 -0.12715 0.17427 28 10 H 1S 0.05828 0.18020 0.14739 -0.00920 -0.18248 29 11 C 1S -0.28838 0.29584 -0.16415 0.06804 -0.25269 30 1PX -0.07015 0.08205 0.14661 0.13989 -0.04742 31 1PY -0.02612 -0.04232 0.14856 -0.09713 0.12667 32 1PZ 0.01160 0.00771 -0.06787 -0.01472 -0.16555 33 12 H 1S -0.12899 0.14337 -0.08893 0.03777 -0.21494 34 13 H 1S -0.11660 0.15767 -0.14283 0.09618 -0.16964 35 14 C 1S 0.29153 0.36320 -0.06663 0.03312 0.18433 36 1PX -0.02700 -0.05429 -0.18800 -0.06226 0.01030 37 1PY 0.03910 0.09584 -0.11726 0.09644 0.10490 38 1PZ 0.01200 0.00549 -0.06672 -0.03990 -0.07465 39 15 H 1S 0.14375 0.19254 -0.08366 0.03399 0.08441 40 16 H 1S 0.13335 0.18660 -0.04033 0.06966 0.16004 41 17 O 1S -0.09296 -0.31860 -0.13648 -0.00997 -0.22474 42 1PX -0.11045 -0.15960 0.11942 0.06902 -0.05959 43 1PY 0.15475 0.11188 -0.26612 -0.06877 -0.04906 44 1PZ 0.03289 0.03049 -0.09931 -0.04607 -0.13798 45 18 S 1S -0.18507 0.04549 0.34126 0.19020 0.32237 46 1PX 0.18251 -0.08129 -0.10872 -0.05140 -0.01341 47 1PY -0.02054 -0.16789 0.10045 0.00259 0.05744 48 1PZ -0.08222 -0.00120 0.04838 0.03293 -0.06961 49 1D 0 -0.00932 0.00112 0.00590 0.00454 -0.00789 50 1D+1 0.02596 -0.01093 -0.01334 -0.00675 0.00321 51 1D-1 -0.00695 -0.02871 0.01891 0.00175 0.00684 52 1D+2 0.02965 0.01238 -0.02473 -0.02130 0.00384 53 1D-2 -0.02509 0.01396 0.00611 0.01105 -0.00904 54 19 O 1S 0.32018 -0.04417 -0.33328 -0.22207 -0.24542 55 1PX -0.00108 -0.02163 -0.08636 -0.06705 -0.14156 56 1PY 0.00769 -0.04564 0.04979 0.01329 0.06848 57 1PZ -0.03351 0.00191 -0.00068 -0.00026 -0.07156 11 12 13 14 15 O O O O O Eigenvalues -- -0.65208 -0.61728 -0.59703 -0.59169 -0.57864 1 1 C 1S -0.05134 -0.04294 0.14083 -0.06626 -0.07012 2 1PX -0.07900 0.19731 -0.01137 0.21469 -0.14204 3 1PY 0.25429 0.14419 -0.10694 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44 45 41 17 O 1S 1.87628 42 1PX 0.00000 1.37214 43 1PY 0.00000 0.00000 1.55092 44 1PZ 0.00000 0.00000 0.00000 1.79460 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 1.84438 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 0.74192 47 1PY 0.00000 0.77115 48 1PZ 0.00000 0.00000 1.07622 49 1D 0 0.00000 0.00000 0.00000 0.06335 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.07931 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-1 0.02898 52 1D+2 0.00000 0.07845 53 1D-2 0.00000 0.00000 0.10218 54 19 O 1S 0.00000 0.00000 0.00000 1.88485 55 1PX 0.00000 0.00000 0.00000 0.00000 1.35581 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.66594 57 1PZ 0.00000 1.75345 Gross orbital populations: 1 1 1 C 1S 1.10974 2 1PX 0.98387 3 1PY 1.07262 4 1PZ 1.03435 5 2 C 1S 1.07989 6 1PX 0.92285 7 1PY 0.94063 8 1PZ 0.96193 9 3 C 1S 1.10505 10 1PX 0.98377 11 1PY 0.98491 12 1PZ 1.04249 13 4 C 1S 1.10542 14 1PX 0.96953 15 1PY 1.06488 16 1PZ 0.99900 17 5 C 1S 1.10507 18 1PX 1.05105 19 1PY 0.98884 20 1PZ 1.01475 21 6 C 1S 1.10552 22 1PX 1.02425 23 1PY 1.00678 24 1PZ 0.97932 25 7 H 1S 0.84424 26 8 H 1S 0.85122 27 9 H 1S 0.84875 28 10 H 1S 0.85232 29 11 C 1S 1.13261 30 1PX 1.09553 31 1PY 1.17541 32 1PZ 1.21178 33 12 H 1S 0.78755 34 13 H 1S 0.80893 35 14 C 1S 1.09237 36 1PX 0.79393 37 1PY 0.98510 38 1PZ 1.13397 39 15 H 1S 0.84097 40 16 H 1S 0.86889 41 17 O 1S 1.87628 42 1PX 1.37214 43 1PY 1.55092 44 1PZ 1.79460 45 18 S 1S 1.84438 46 1PX 0.74192 47 1PY 0.77115 48 1PZ 1.07622 49 1D 0 0.06335 50 1D+1 0.07931 51 1D-1 0.02898 52 1D+2 0.07845 53 1D-2 0.10218 54 19 O 1S 1.88485 55 1PX 1.35581 56 1PY 1.66594 57 1PZ 1.75345 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.200580 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.905290 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.116217 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138841 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.159706 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.115878 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.844244 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851221 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848755 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852318 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.615335 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.787553 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 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 0.808927 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.005361 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.840971 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.868885 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.593936 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.785925 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.660056 Mulliken charges: 1 1 C -0.200580 2 C 0.094710 3 C -0.116217 4 C -0.138841 5 C -0.159706 6 C -0.115878 7 H 0.155756 8 H 0.148779 9 H 0.151245 10 H 0.147682 11 C -0.615335 12 H 0.212447 13 H 0.191073 14 C -0.005361 15 H 0.159029 16 H 0.131115 17 O -0.593936 18 S 1.214075 19 O -0.660056 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.044824 2 C 0.094710 3 C -0.116217 4 C 0.009937 5 C -0.008461 6 C 0.031804 11 C -0.211815 14 C 0.284783 17 O -0.593936 18 S 1.214075 19 O -0.660056 APT charges: 1 1 C -0.256208 2 C 0.210817 3 C -0.118875 4 C -0.126132 5 C -0.248609 6 C -0.121010 7 H 0.183282 8 H 0.173170 9 H 0.194230 10 H 0.185376 11 C -0.838588 12 H 0.219373 13 H 0.218841 14 C 0.116593 15 H 0.132800 16 H 0.097994 17 O -0.780477 18 S 1.563572 19 O -0.806157 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.072927 2 C 0.210817 3 C -0.118875 4 C 0.047038 5 C -0.054378 6 C 0.064366 11 C -0.400373 14 C 0.347386 17 O -0.780477 18 S 1.563572 19 O -0.806157 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7076 Y= -0.1227 Z= -1.6196 Tot= 4.9799 N-N= 3.398582039990D+02 E-N=-6.079017522986D+02 KE=-3.431901486562D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.158147 -0.918957 2 O -1.117154 -1.088021 3 O -1.074954 -0.952420 4 O -1.008531 -0.994642 5 O -0.983316 -0.934446 6 O -0.917491 -0.879002 7 O -0.862941 -0.832339 8 O -0.810706 -0.731515 9 O -0.789830 -0.758518 10 O -0.713679 -0.682191 11 O -0.652076 -0.592784 12 O -0.617284 -0.538377 13 O -0.597035 -0.575763 14 O -0.591693 -0.524751 15 O -0.578637 -0.564918 16 O -0.549835 -0.492923 17 O -0.534042 -0.504164 18 O -0.531802 -0.457237 19 O -0.517842 -0.455952 20 O -0.494528 -0.441216 21 O -0.485023 -0.437528 22 O -0.469278 -0.406640 23 O -0.455906 -0.428643 24 O -0.451796 -0.352062 25 O -0.410226 -0.297710 26 O -0.396424 -0.284901 27 O -0.369414 -0.389251 28 O -0.355739 -0.381826 29 O -0.324716 -0.260810 30 V -0.006097 -0.276565 31 V -0.004962 -0.275056 32 V 0.005755 -0.133108 33 V 0.028861 -0.127190 34 V 0.043865 -0.139988 35 V 0.081190 -0.241789 36 V 0.109443 -0.144413 37 V 0.116662 -0.197802 38 V 0.131921 -0.198101 39 V 0.152852 -0.228096 40 V 0.163297 -0.203853 41 V 0.165916 -0.167003 42 V 0.169855 -0.202461 43 V 0.175460 -0.206632 44 V 0.183823 -0.245106 45 V 0.185190 -0.248725 46 V 0.192334 -0.246396 47 V 0.197165 -0.209768 48 V 0.198622 -0.151933 49 V 0.200867 -0.245667 50 V 0.203046 -0.128348 51 V 0.211033 -0.240939 52 V 0.213324 -0.236338 53 V 0.214680 -0.231576 54 V 0.218355 -0.193183 55 V 0.222241 -0.133654 56 V 0.233059 -0.113119 57 V 0.264505 -0.032174 Total kinetic energy from orbitals=-3.431901486562D+01 Exact polarizability: 140.669 -3.813 106.206 4.324 -1.591 36.252 Approx polarizability: 107.073 -6.095 96.413 6.175 -0.867 27.274 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 --- -3.2964 -2.0667 -1.6303 0.0459 0.1550 0.4175 Low frequencies --- 44.9374 95.3329 135.6589 Diagonal vibrational polarizability: 23.7204089 21.9607942 138.4175494 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 -- 44.9369 95.3329 135.6588 Red. masses -- 3.6072 6.4928 2.7423 Frc consts -- 0.0043 0.0348 0.0297 IR Inten -- 8.9231 1.2785 1.3413 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.02 0.01 -0.01 -0.19 0.05 0.00 -0.12 2 6 -0.01 -0.01 -0.12 -0.01 0.01 -0.05 0.02 0.02 0.02 3 6 -0.01 -0.01 -0.08 -0.03 0.01 0.07 -0.01 0.03 0.04 4 6 -0.03 0.01 0.05 -0.06 0.02 0.21 -0.03 0.01 0.14 5 6 -0.05 0.02 0.15 -0.04 0.01 0.15 0.00 -0.01 0.06 6 6 -0.05 0.02 0.11 0.00 -0.01 -0.10 0.05 -0.02 -0.13 7 1 -0.03 0.00 -0.05 0.04 -0.02 -0.35 0.08 -0.01 -0.23 8 1 -0.03 0.01 0.08 -0.09 0.03 0.36 -0.06 0.02 0.25 9 1 -0.06 0.03 0.26 -0.06 0.01 0.27 -0.02 -0.02 0.14 10 1 -0.06 0.03 0.19 0.02 -0.02 -0.20 0.08 -0.04 -0.26 11 6 -0.01 -0.06 -0.20 -0.02 0.04 0.02 0.01 0.06 0.15 12 1 -0.05 -0.25 -0.18 -0.06 0.12 0.02 -0.03 0.24 0.16 13 1 -0.03 -0.02 -0.37 -0.01 0.01 0.11 0.03 0.02 0.33 14 6 0.00 -0.01 -0.22 -0.04 0.01 0.04 0.02 0.02 -0.17 15 1 -0.07 0.23 -0.39 0.13 -0.17 0.19 0.01 0.30 -0.37 16 1 0.11 -0.24 -0.38 -0.25 0.19 0.16 0.09 -0.25 -0.37 17 8 -0.05 -0.04 0.10 0.05 0.11 -0.40 -0.02 -0.02 0.07 18 16 0.08 0.03 0.02 0.06 -0.09 -0.01 -0.04 -0.02 0.04 19 8 0.04 0.01 0.16 0.00 0.01 0.28 0.00 -0.04 -0.11 4 5 6 A A A Frequencies -- 212.1820 232.4052 291.7457 Red. masses -- 10.1897 2.9926 7.1399 Frc consts -- 0.2703 0.0952 0.3581 IR Inten -- 14.1919 9.4523 4.5821 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.02 0.03 -0.01 0.01 0.16 -0.02 0.09 0.09 2 6 -0.01 -0.09 0.08 -0.01 0.02 0.15 -0.05 0.14 0.00 3 6 0.04 -0.08 0.07 -0.01 0.01 0.17 -0.19 0.12 0.03 4 6 0.08 0.03 0.06 -0.02 0.00 0.14 -0.23 0.05 0.04 5 6 0.03 0.13 -0.05 0.03 -0.02 -0.15 -0.16 -0.04 -0.09 6 6 -0.05 0.11 -0.08 0.03 -0.02 -0.12 -0.05 -0.02 -0.02 7 1 -0.21 0.00 0.05 -0.02 0.02 0.30 0.03 0.11 0.20 8 1 0.18 0.05 0.11 -0.04 0.01 0.25 -0.30 0.04 0.10 9 1 0.07 0.20 -0.12 0.06 -0.04 -0.38 -0.17 -0.13 -0.20 10 1 -0.08 0.17 -0.17 0.07 -0.03 -0.32 0.01 -0.10 -0.04 11 6 -0.02 -0.18 0.05 0.01 -0.05 -0.11 0.00 0.19 0.00 12 1 0.00 -0.20 0.04 0.15 -0.30 -0.13 0.00 0.45 -0.01 13 1 -0.10 -0.17 0.02 -0.06 0.00 -0.35 -0.09 0.13 0.25 14 6 0.04 -0.08 -0.06 0.00 0.02 -0.07 -0.05 -0.04 0.08 15 1 0.08 0.04 -0.14 0.07 0.21 -0.19 0.07 -0.10 0.13 16 1 0.04 -0.20 -0.14 -0.05 -0.16 -0.21 0.04 0.01 0.12 17 8 -0.03 -0.17 -0.02 0.00 0.02 -0.04 -0.09 -0.20 0.06 18 16 -0.07 -0.17 -0.02 0.01 0.03 -0.04 0.22 -0.09 -0.07 19 8 0.16 0.62 0.00 -0.04 -0.06 0.05 0.24 -0.01 -0.06 7 8 9 A A A Frequencies -- 309.5731 358.0697 412.8623 Red. masses -- 8.1676 3.4654 2.9060 Frc consts -- 0.4612 0.2618 0.2918 IR Inten -- 21.1531 24.3881 18.1046 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.05 -0.02 -0.09 -0.07 0.03 0.03 0.01 -0.16 2 6 0.10 0.19 -0.02 -0.04 -0.13 -0.01 0.01 -0.02 0.19 3 6 0.02 0.19 -0.02 0.02 -0.12 0.00 -0.05 -0.02 0.23 4 6 -0.02 0.05 -0.05 0.07 -0.02 0.04 0.02 0.00 -0.15 5 6 0.08 -0.10 0.04 0.02 0.05 -0.01 -0.02 0.04 0.02 6 6 0.19 -0.08 0.05 -0.06 0.04 -0.02 0.00 0.05 0.07 7 1 0.38 0.07 -0.05 -0.18 -0.07 0.07 0.04 -0.03 -0.57 8 1 -0.15 0.02 -0.11 0.14 0.00 0.10 0.12 -0.02 -0.54 9 1 0.02 -0.21 0.08 0.05 0.12 -0.03 -0.02 0.04 0.00 10 1 0.25 -0.16 0.11 -0.10 0.10 -0.05 -0.02 0.06 0.16 11 6 0.01 0.03 -0.06 0.05 0.14 0.05 0.05 -0.02 0.01 12 1 0.14 0.13 -0.08 0.12 0.62 0.03 0.20 -0.09 -0.02 13 1 -0.14 -0.02 0.09 0.23 0.07 0.48 0.01 0.00 -0.07 14 6 0.08 0.12 0.05 0.02 -0.12 -0.01 -0.06 -0.01 0.00 15 1 0.14 0.10 0.07 -0.03 -0.07 -0.05 0.04 0.18 -0.13 16 1 0.22 0.16 0.09 0.02 -0.16 -0.05 -0.14 -0.20 -0.14 17 8 -0.08 -0.22 0.11 0.04 -0.05 0.06 -0.08 -0.02 -0.02 18 16 -0.14 -0.10 -0.18 0.02 0.09 -0.14 0.04 0.01 -0.04 19 8 -0.21 0.07 0.24 -0.08 0.00 0.13 0.01 -0.03 0.01 10 11 12 A A A Frequencies -- 434.9023 454.9386 568.5740 Red. masses -- 5.3927 2.5709 6.0132 Frc consts -- 0.6009 0.3135 1.1453 IR Inten -- 2.4174 2.1400 1.2084 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.03 0.09 -0.03 0.02 0.07 0.02 0.30 -0.06 2 6 0.15 -0.08 -0.01 -0.04 0.03 0.17 0.23 0.01 0.04 3 6 -0.02 -0.11 -0.15 0.00 0.01 -0.08 0.04 -0.03 -0.08 4 6 0.04 0.08 0.03 -0.01 -0.03 -0.12 -0.11 -0.23 0.05 5 6 0.03 0.14 0.05 -0.06 0.00 0.19 -0.32 0.01 -0.10 6 6 0.15 0.15 -0.07 -0.01 -0.03 -0.18 -0.13 0.08 0.02 7 1 -0.06 0.02 0.27 -0.03 0.02 0.11 -0.05 0.27 -0.10 8 1 0.14 0.11 0.18 0.01 -0.04 -0.31 -0.08 -0.20 0.23 9 1 0.00 0.11 0.17 -0.11 0.02 0.55 -0.26 0.08 -0.16 10 1 0.16 0.14 -0.20 0.06 -0.07 -0.56 0.03 -0.15 0.18 11 6 0.15 -0.09 0.04 -0.01 0.00 0.00 0.20 -0.14 0.10 12 1 0.18 -0.04 0.04 0.12 -0.15 -0.03 0.31 -0.20 0.07 13 1 0.17 -0.10 0.09 -0.08 0.03 -0.16 0.18 -0.13 0.05 14 6 -0.24 0.02 -0.01 0.04 -0.03 0.00 0.06 -0.01 -0.01 15 1 -0.33 -0.17 0.13 0.00 -0.13 0.06 0.01 -0.09 0.03 16 1 -0.25 0.22 0.14 0.08 0.07 0.07 0.10 0.04 0.04 17 8 -0.31 -0.03 -0.03 0.05 -0.02 0.01 0.10 0.01 0.02 18 16 0.02 -0.01 0.00 0.01 0.02 -0.02 -0.03 0.02 -0.03 19 8 0.00 -0.08 0.00 0.00 0.01 0.01 -0.05 0.00 0.03 13 14 15 A A A Frequencies -- 586.9885 644.5348 682.0762 Red. masses -- 5.6687 3.4056 6.3994 Frc consts -- 1.1508 0.8336 1.7541 IR Inten -- 11.7383 21.8266 77.2027 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.08 0.01 -0.03 -0.01 -0.09 0.01 -0.10 -0.04 2 6 -0.01 -0.01 -0.04 -0.07 0.03 0.22 -0.07 -0.01 0.21 3 6 0.21 0.04 0.08 0.07 0.02 -0.19 -0.03 -0.05 -0.19 4 6 0.18 -0.20 0.00 0.04 0.00 0.09 -0.06 0.06 0.04 5 6 0.05 -0.08 0.05 0.09 -0.04 -0.06 -0.01 0.03 -0.05 6 6 -0.21 -0.09 -0.06 -0.07 -0.05 0.07 0.05 0.03 0.05 7 1 -0.12 0.08 0.10 0.06 -0.03 -0.42 0.02 -0.12 -0.38 8 1 0.12 -0.20 -0.09 -0.04 0.01 0.37 -0.06 0.08 0.27 9 1 0.14 0.18 0.11 0.13 0.01 -0.21 -0.03 -0.06 -0.14 10 1 -0.21 -0.07 -0.13 -0.12 0.01 0.17 0.01 0.07 0.08 11 6 -0.01 -0.02 -0.02 -0.06 0.00 0.09 0.01 0.03 -0.04 12 1 -0.02 0.26 -0.02 0.12 -0.24 0.03 0.26 -0.03 -0.08 13 1 -0.01 -0.07 0.24 -0.14 0.06 -0.19 -0.16 0.00 -0.07 14 6 -0.02 0.34 0.04 0.02 0.04 -0.07 -0.06 0.02 0.00 15 1 -0.03 0.39 -0.01 0.01 -0.27 0.16 -0.50 -0.05 -0.01 16 1 -0.06 0.30 0.02 0.13 0.33 0.17 -0.05 0.09 0.06 17 8 -0.16 0.08 0.06 -0.07 -0.14 -0.05 0.09 0.35 0.22 18 16 0.05 -0.08 -0.05 0.03 0.08 0.00 0.01 -0.18 -0.11 19 8 0.05 -0.03 0.00 0.01 -0.01 0.00 0.03 0.00 0.02 16 17 18 A A A Frequencies -- 768.9403 796.7364 825.9623 Red. masses -- 4.4127 1.2854 4.8517 Frc consts -- 1.5372 0.4808 1.9501 IR Inten -- 23.8930 52.5050 14.9926 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.02 0.00 -0.01 0.05 -0.05 0.26 -0.02 2 6 0.01 0.00 0.05 0.00 -0.01 -0.03 0.09 0.10 -0.06 3 6 0.05 -0.04 -0.03 0.00 0.01 -0.01 -0.05 -0.01 0.00 4 6 0.06 -0.10 0.05 -0.02 0.01 0.05 0.04 0.15 0.02 5 6 -0.02 0.01 0.02 -0.03 0.01 0.05 0.25 -0.10 0.08 6 6 -0.03 0.02 0.03 0.01 0.02 0.06 -0.19 -0.17 0.00 7 1 0.04 0.01 -0.34 0.05 -0.04 -0.36 0.18 0.27 -0.02 8 1 0.15 -0.10 -0.14 0.03 -0.02 -0.38 -0.02 0.11 -0.22 9 1 0.07 0.10 -0.29 0.05 -0.06 -0.54 0.31 -0.01 -0.22 10 1 0.04 -0.02 -0.29 0.10 -0.03 -0.52 -0.15 -0.15 -0.23 11 6 0.17 0.34 -0.23 -0.03 -0.08 -0.01 0.06 -0.02 0.06 12 1 0.12 0.17 -0.16 -0.08 0.15 0.00 0.05 -0.17 0.06 13 1 0.25 0.33 -0.33 0.00 -0.12 0.22 -0.04 0.00 -0.06 14 6 0.00 -0.05 -0.03 0.01 0.03 -0.03 -0.10 -0.24 0.00 15 1 -0.05 -0.16 0.05 -0.01 -0.08 0.05 -0.26 -0.20 -0.03 16 1 0.00 0.05 0.05 0.05 0.13 0.06 -0.17 -0.27 -0.05 17 8 -0.04 -0.05 -0.03 0.01 0.00 0.00 -0.01 0.07 0.02 18 16 -0.08 -0.08 0.11 0.01 0.02 0.00 0.00 -0.01 -0.02 19 8 -0.02 0.01 -0.02 0.00 0.00 0.00 -0.02 0.00 0.01 19 20 21 A A A Frequencies -- 860.5953 867.5414 897.2843 Red. masses -- 3.2057 1.7664 1.3843 Frc consts -- 1.3989 0.7833 0.6567 IR Inten -- 29.5501 65.1644 18.5774 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.07 0.00 -0.03 -0.08 -0.04 -0.02 -0.01 0.09 2 6 0.01 -0.09 0.04 0.00 -0.04 -0.07 0.01 -0.01 -0.05 3 6 -0.09 0.07 -0.01 -0.02 0.01 0.00 0.00 0.00 -0.01 4 6 -0.08 0.20 -0.04 -0.03 0.04 0.03 0.01 0.00 -0.09 5 6 0.05 -0.04 -0.01 -0.02 0.01 0.04 0.00 0.00 -0.03 6 6 -0.12 -0.07 -0.02 -0.03 0.00 0.00 -0.02 0.00 0.06 7 1 -0.13 -0.09 -0.09 -0.12 -0.06 0.25 0.06 -0.05 -0.51 8 1 -0.25 0.17 0.07 0.00 0.01 -0.30 -0.09 0.04 0.53 9 1 -0.02 -0.10 0.18 0.02 -0.03 -0.30 -0.03 0.01 0.16 10 1 -0.21 0.04 0.06 -0.06 0.05 -0.08 0.05 -0.02 -0.43 11 6 0.23 -0.10 -0.08 0.08 0.08 0.15 0.01 0.02 0.05 12 1 0.41 0.23 -0.11 -0.05 -0.53 0.16 -0.11 -0.17 0.07 13 1 0.40 -0.16 0.30 0.19 0.21 -0.50 0.08 0.06 -0.14 14 6 0.05 0.12 -0.01 0.02 0.07 0.00 -0.01 0.01 0.07 15 1 0.16 0.07 0.02 0.05 0.05 0.01 0.07 0.23 -0.10 16 1 0.14 0.17 0.05 0.05 0.09 0.02 -0.02 -0.20 -0.11 17 8 0.04 -0.03 -0.02 0.00 -0.01 0.02 0.00 -0.01 -0.01 18 16 -0.03 0.00 0.05 0.00 -0.02 -0.04 0.00 0.00 -0.01 19 8 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 939.3437 968.6453 984.8818 Red. masses -- 1.6338 1.6778 1.6851 Frc consts -- 0.8493 0.9275 0.9631 IR Inten -- 0.5536 9.4347 0.0325 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.10 0.01 -0.01 -0.10 0.01 -0.01 -0.07 2 6 0.01 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.02 0.01 0.10 -0.02 0.01 0.11 0.01 0.00 -0.04 4 6 0.00 0.00 0.03 0.02 -0.01 -0.11 -0.02 0.01 0.10 5 6 0.01 -0.01 -0.09 0.00 0.00 0.03 0.02 -0.01 -0.15 6 6 0.00 0.00 -0.03 -0.01 0.01 0.10 -0.02 0.01 0.14 7 1 0.07 -0.03 -0.44 -0.06 0.03 0.44 -0.04 0.02 0.27 8 1 0.03 -0.01 -0.17 -0.07 0.03 0.52 0.06 -0.03 -0.40 9 1 -0.07 0.04 0.49 0.02 0.00 -0.11 -0.09 0.04 0.58 10 1 -0.02 0.00 0.13 0.07 -0.03 -0.45 0.08 -0.03 -0.56 11 6 0.00 0.01 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 12 1 -0.21 -0.10 0.07 0.05 0.03 -0.02 0.08 0.01 -0.02 13 1 0.11 0.04 -0.08 -0.03 -0.01 0.01 -0.05 -0.01 0.01 14 6 0.02 -0.01 -0.14 0.01 -0.01 -0.12 0.00 0.00 0.03 15 1 -0.07 -0.40 0.18 -0.02 -0.33 0.15 0.00 0.09 -0.04 16 1 0.00 0.37 0.19 -0.03 0.30 0.15 0.02 -0.08 -0.04 17 8 0.00 0.02 0.04 0.00 0.01 0.03 0.00 0.00 -0.01 18 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1038.3519 1071.4243 1082.4071 Red. masses -- 1.3701 15.9524 2.5039 Frc consts -- 0.8703 10.7894 1.7284 IR Inten -- 4.0138 244.6141 21.9138 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.05 0.03 -0.06 -0.06 -0.01 -0.12 -0.03 -0.03 2 6 0.04 0.06 -0.08 0.04 0.04 0.04 0.06 0.14 0.05 3 6 0.03 -0.04 0.03 0.06 -0.01 0.01 0.10 -0.11 0.01 4 6 -0.04 -0.02 -0.01 -0.07 0.03 -0.01 -0.13 0.00 -0.02 5 6 0.00 0.06 0.00 -0.03 0.06 -0.01 0.01 0.15 -0.01 6 6 0.02 -0.04 0.00 0.00 -0.06 0.01 0.05 -0.14 0.02 7 1 0.06 -0.04 -0.11 0.06 -0.04 0.04 0.40 0.06 0.11 8 1 0.10 0.00 -0.01 0.07 0.05 0.02 0.34 0.08 0.05 9 1 -0.03 -0.03 0.00 -0.10 -0.14 -0.01 -0.14 -0.24 -0.01 10 1 -0.11 0.12 -0.01 -0.12 0.10 -0.02 -0.19 0.17 -0.03 11 6 0.02 0.03 0.04 0.06 -0.02 -0.01 0.03 -0.02 -0.04 12 1 0.70 -0.06 -0.14 -0.24 0.07 0.05 -0.52 0.06 0.11 13 1 -0.63 -0.04 0.04 0.02 0.00 -0.01 0.35 0.00 0.05 14 6 0.00 0.01 -0.01 0.17 -0.05 0.02 -0.02 0.04 0.00 15 1 0.00 -0.04 0.02 0.02 -0.02 0.01 -0.05 0.00 0.01 16 1 -0.03 0.02 0.01 0.10 -0.01 0.03 -0.09 0.00 -0.02 17 8 0.00 -0.01 0.00 -0.12 0.05 -0.02 0.02 -0.03 0.00 18 16 0.00 0.01 0.01 0.36 -0.10 0.10 -0.02 0.01 -0.01 19 8 0.00 0.00 0.00 -0.73 0.21 -0.21 0.04 -0.01 0.01 28 29 30 A A A Frequencies -- 1132.7637 1151.2886 1153.8389 Red. masses -- 4.9461 1.2009 1.3762 Frc consts -- 3.7393 0.9378 1.0795 IR Inten -- 22.5585 0.1891 10.5770 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.12 0.01 -0.04 0.06 -0.01 -0.04 -0.01 -0.01 2 6 -0.07 0.08 -0.01 0.02 -0.02 0.01 0.01 0.05 0.00 3 6 0.08 0.13 -0.03 0.02 -0.04 -0.03 0.02 0.05 0.02 4 6 0.02 0.00 0.01 -0.02 0.00 0.00 -0.03 -0.09 0.00 5 6 -0.10 0.04 -0.02 0.05 -0.03 0.01 0.07 -0.03 0.01 6 6 -0.04 -0.02 0.00 0.04 0.03 0.00 0.05 0.06 0.00 7 1 0.36 -0.06 0.05 -0.36 0.01 -0.06 -0.24 -0.03 -0.02 8 1 -0.02 0.00 -0.02 -0.12 -0.02 -0.04 -0.50 -0.16 -0.05 9 1 -0.01 0.25 -0.02 -0.12 -0.43 0.01 0.00 -0.18 0.01 10 1 -0.08 0.04 -0.01 0.01 0.07 0.00 -0.33 0.55 -0.09 11 6 0.08 -0.06 0.01 -0.02 0.02 0.00 0.03 -0.01 -0.01 12 1 0.03 -0.10 0.02 -0.04 0.03 0.00 -0.08 -0.06 0.03 13 1 0.18 -0.07 0.13 -0.06 0.02 -0.03 0.05 -0.03 0.08 14 6 0.30 -0.23 0.03 0.02 0.01 -0.02 0.00 -0.04 0.01 15 1 0.56 -0.09 0.06 0.58 0.01 0.07 -0.31 -0.03 -0.04 16 1 -0.27 -0.12 0.01 -0.54 0.03 -0.01 0.24 -0.05 0.00 17 8 -0.26 0.15 0.00 -0.01 0.01 0.03 -0.01 0.01 -0.02 18 16 -0.04 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.08 -0.03 0.02 0.00 0.00 0.00 0.01 0.00 0.00 31 32 33 A A A Frequencies -- 1164.0348 1195.3726 1236.2633 Red. masses -- 1.4105 1.1676 1.1928 Frc consts -- 1.1260 0.9830 1.0741 IR Inten -- 20.6905 58.4044 34.8675 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 0.01 -0.01 0.02 0.00 -0.04 -0.02 -0.01 2 6 0.00 0.04 0.00 -0.03 0.00 -0.02 0.04 0.03 0.01 3 6 -0.04 0.04 -0.03 0.02 0.01 0.00 0.03 -0.02 0.01 4 6 0.00 -0.06 0.01 0.00 -0.01 0.00 -0.05 0.00 -0.01 5 6 0.01 0.01 0.00 0.00 0.00 0.00 0.02 0.04 0.00 6 6 -0.02 0.01 0.00 0.02 0.01 0.00 0.03 -0.04 0.01 7 1 0.32 0.00 0.05 0.21 0.04 0.00 -0.39 -0.08 -0.05 8 1 -0.20 -0.08 -0.04 -0.06 -0.02 -0.01 -0.33 -0.04 -0.04 9 1 0.23 0.56 0.00 -0.04 -0.11 0.00 0.18 0.44 0.00 10 1 -0.22 0.28 -0.05 -0.04 0.08 -0.02 0.23 -0.29 0.05 11 6 0.02 -0.02 0.00 -0.07 -0.06 0.05 0.04 -0.03 0.01 12 1 -0.03 -0.03 0.01 0.41 0.50 -0.10 -0.21 0.37 0.05 13 1 0.06 -0.02 0.05 0.43 0.14 -0.53 -0.23 0.04 -0.31 14 6 -0.11 0.01 -0.03 -0.01 -0.01 0.00 0.02 -0.01 0.00 15 1 0.37 -0.02 0.06 -0.02 0.00 -0.01 -0.07 0.02 -0.03 16 1 -0.42 -0.01 -0.03 -0.02 0.00 0.01 -0.05 0.01 0.02 17 8 0.07 -0.02 0.03 0.00 0.00 0.00 -0.01 0.00 0.00 18 16 0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 19 8 -0.02 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 34 35 36 A A A Frequencies -- 1241.7523 1245.5006 1276.5233 Red. masses -- 1.2085 1.1467 1.2444 Frc consts -- 1.0979 1.0481 1.1947 IR Inten -- 38.2514 7.2901 5.6236 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.01 -0.02 0.00 0.00 0.00 -0.01 0.00 2 6 -0.05 0.04 -0.02 -0.01 0.01 -0.01 0.01 0.07 0.00 3 6 0.06 0.02 0.01 0.03 0.00 0.01 -0.04 0.04 -0.01 4 6 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.04 -0.05 0.00 5 6 0.01 0.04 0.00 0.01 0.02 0.00 0.03 -0.02 0.00 6 6 0.04 0.00 0.01 0.01 0.00 0.00 0.03 -0.03 0.01 7 1 -0.11 -0.01 -0.02 0.01 0.01 0.00 -0.54 -0.08 -0.08 8 1 -0.27 -0.04 -0.04 -0.11 -0.02 -0.02 0.56 0.05 0.08 9 1 0.03 0.07 0.00 0.01 0.02 0.00 0.11 0.20 0.00 10 1 0.30 -0.34 0.06 0.11 -0.12 0.02 -0.04 0.06 -0.01 11 6 -0.03 0.01 -0.01 -0.02 0.01 -0.01 -0.03 -0.02 0.00 12 1 0.29 -0.34 -0.07 0.10 -0.16 -0.02 0.12 -0.03 -0.03 13 1 0.43 -0.02 0.29 0.15 -0.01 0.13 0.27 0.01 0.03 14 6 -0.02 0.02 0.00 -0.03 -0.09 -0.01 -0.05 -0.03 0.00 15 1 -0.14 -0.23 0.15 0.00 0.51 -0.41 0.30 -0.01 0.04 16 1 -0.17 -0.23 -0.18 -0.05 0.52 0.42 0.33 0.00 0.01 17 8 0.01 -0.01 0.00 0.02 -0.01 0.00 -0.01 0.02 0.00 18 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1283.3711 1306.9963 1350.6339 Red. masses -- 2.9070 1.2633 4.1211 Frc consts -- 2.8210 1.2715 4.4294 IR Inten -- 78.9191 7.6905 1.3827 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.00 -0.06 0.00 -0.01 0.15 -0.08 0.03 2 6 -0.11 0.10 -0.02 -0.03 -0.02 0.00 0.24 -0.04 0.04 3 6 0.11 0.19 0.00 0.03 -0.01 0.01 0.20 0.04 0.03 4 6 0.11 0.00 0.02 0.01 -0.01 0.00 0.07 0.16 0.00 5 6 -0.06 0.00 -0.01 0.02 0.04 0.00 -0.16 0.06 -0.03 6 6 -0.05 0.03 -0.01 0.01 0.03 0.00 -0.12 -0.13 -0.01 7 1 -0.22 -0.11 -0.02 0.28 0.05 0.04 -0.41 -0.16 -0.05 8 1 0.33 0.04 0.05 -0.27 -0.06 -0.04 -0.46 0.07 -0.07 9 1 -0.25 -0.49 0.00 -0.05 -0.14 0.00 -0.21 -0.08 -0.03 10 1 0.11 -0.18 0.03 0.17 -0.18 0.04 -0.35 0.18 -0.06 11 6 0.17 -0.07 0.03 0.04 0.00 0.00 -0.18 0.07 -0.03 12 1 -0.19 0.20 0.08 -0.07 0.02 0.02 0.04 -0.03 -0.05 13 1 -0.21 -0.03 -0.15 -0.12 -0.01 -0.02 0.13 0.06 0.02 14 6 -0.16 -0.07 -0.02 -0.10 -0.02 -0.01 -0.12 -0.06 -0.01 15 1 -0.20 -0.05 -0.02 0.54 -0.05 0.12 0.15 -0.08 0.06 16 1 -0.33 -0.06 -0.03 0.64 -0.04 -0.01 0.18 -0.08 -0.04 17 8 0.06 -0.04 0.01 -0.01 0.04 0.01 0.00 0.01 0.01 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 19 8 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 40 41 42 A A A Frequencies -- 1481.9735 1534.2133 1642.1951 Red. masses -- 4.7793 4.9660 10.2827 Frc consts -- 6.1844 6.8870 16.3382 IR Inten -- 19.4641 39.5225 7.4125 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.18 -0.02 -0.19 -0.10 -0.02 -0.03 0.18 -0.01 2 6 -0.23 -0.13 -0.03 0.26 -0.15 0.05 -0.02 -0.47 0.03 3 6 0.26 -0.02 0.04 0.14 0.22 0.01 -0.11 0.45 -0.05 4 6 -0.07 0.17 -0.02 -0.21 0.01 -0.03 -0.04 -0.19 0.01 5 6 -0.16 -0.20 -0.01 0.07 -0.19 0.02 0.09 0.41 -0.01 6 6 0.22 -0.08 0.04 -0.03 0.23 -0.02 0.16 -0.35 0.05 7 1 -0.01 0.15 -0.01 0.48 0.01 0.07 0.05 0.09 0.00 8 1 0.12 0.17 0.01 0.47 0.11 0.06 0.10 -0.07 0.02 9 1 0.15 0.54 -0.01 0.16 0.13 0.02 -0.07 -0.09 0.00 10 1 -0.22 0.44 -0.06 0.22 -0.15 0.04 -0.09 0.04 -0.02 11 6 0.08 0.00 0.01 -0.09 0.05 -0.02 -0.01 0.04 0.00 12 1 0.00 -0.04 0.01 -0.07 0.02 0.01 -0.04 -0.02 0.02 13 1 -0.13 -0.01 0.00 -0.10 0.02 -0.03 -0.21 -0.02 -0.04 14 6 -0.07 -0.01 -0.01 -0.03 -0.05 0.00 0.00 -0.04 0.00 15 1 0.04 -0.03 0.04 -0.10 -0.06 0.02 -0.14 -0.04 0.02 16 1 0.06 -0.02 -0.03 -0.12 -0.07 -0.05 -0.17 -0.06 -0.07 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1646.6900 2644.3496 2659.4316 Red. masses -- 10.8913 1.0839 1.0842 Frc consts -- 17.4001 4.4657 4.5178 IR Inten -- 13.0013 46.7963 124.7050 Atom AN X Y Z X Y Z X Y Z 1 6 0.50 0.03 0.07 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.27 -0.10 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.29 -0.09 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.48 -0.09 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.27 0.16 0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.32 0.13 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.15 -0.06 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 8 1 0.15 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.06 -0.13 0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.15 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.03 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.05 -0.07 12 1 0.03 -0.03 -0.03 -0.01 0.00 -0.03 0.19 0.00 0.78 13 1 -0.05 0.00 0.01 0.00 -0.01 0.00 -0.06 0.58 0.11 14 6 -0.01 0.00 0.00 0.01 0.01 -0.08 0.00 0.00 0.00 15 1 0.03 -0.01 0.03 -0.08 0.41 0.51 0.00 0.01 0.01 16 1 0.06 0.00 -0.02 -0.01 -0.47 0.58 0.00 -0.02 0.02 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2708.0726 2740.4909 2746.5430 Red. masses -- 1.0445 1.0507 1.0694 Frc consts -- 4.5130 4.6494 4.7528 IR Inten -- 56.7508 88.7477 31.6026 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.02 0.00 0.01 -0.02 0.00 2 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.00 7 1 0.00 0.00 0.00 0.03 -0.21 0.02 -0.04 0.33 -0.03 8 1 0.00 -0.05 0.00 0.00 -0.01 0.00 -0.09 0.60 -0.05 9 1 0.00 0.00 0.00 -0.05 0.02 -0.01 0.47 -0.19 0.08 10 1 0.01 0.01 0.00 0.04 0.03 0.00 -0.38 -0.30 -0.04 11 6 0.00 0.00 0.00 0.01 -0.05 0.03 0.00 -0.01 0.00 12 1 0.00 0.00 -0.01 -0.13 -0.04 -0.57 -0.02 0.00 -0.08 13 1 0.00 0.03 0.01 -0.06 0.75 0.19 -0.01 0.11 0.03 14 6 0.00 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.10 0.42 0.61 0.00 -0.02 -0.02 0.00 0.01 0.02 16 1 0.01 0.38 -0.54 0.00 -0.01 0.02 0.00 0.01 -0.02 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2751.1698 2756.4146 2766.0479 Red. masses -- 1.0700 1.0716 1.0791 Frc consts -- 4.7715 4.7969 4.8644 IR Inten -- 46.6370 226.9322 145.5062 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 5 6 -0.01 0.00 0.00 0.04 -0.02 0.01 -0.04 0.02 -0.01 6 6 -0.04 -0.03 0.00 -0.01 -0.02 0.00 -0.03 -0.03 0.00 7 1 0.05 -0.41 0.04 -0.09 0.68 -0.06 -0.06 0.44 -0.04 8 1 -0.09 0.63 -0.05 -0.04 0.31 -0.03 0.05 -0.34 0.03 9 1 0.11 -0.05 0.02 -0.54 0.22 -0.09 0.55 -0.22 0.10 10 1 0.49 0.39 0.05 0.21 0.17 0.02 0.43 0.34 0.04 11 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 12 1 0.01 0.00 0.06 -0.01 0.00 -0.05 -0.01 0.00 -0.05 13 1 0.01 -0.09 -0.02 -0.01 0.09 0.02 -0.01 0.08 0.02 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 -0.01 -0.02 16 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 16 and mass 31.97207 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 755.690732612.228943227.92735 X 0.99998 0.00051 0.00604 Y -0.00043 0.99991 -0.01344 Z -0.00605 0.01343 0.99989 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11462 0.03316 0.02683 Rotational constants (GHZ): 2.38820 0.69088 0.55910 Zero-point vibrational energy 355188.2 (Joules/Mol) 84.89201 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 64.65 137.16 195.18 305.28 334.38 (Kelvin) 419.76 445.41 515.18 594.02 625.73 654.55 818.05 844.54 927.34 981.35 1106.33 1146.32 1188.37 1238.20 1248.20 1290.99 1351.50 1393.66 1417.02 1493.95 1541.54 1557.34 1629.79 1656.45 1660.11 1674.78 1719.87 1778.70 1786.60 1792.00 1836.63 1846.48 1880.47 1943.26 2132.23 2207.39 2362.75 2369.22 3804.62 3826.32 3896.31 3942.95 3951.66 3958.31 3965.86 3979.72 Zero-point correction= 0.135284 (Hartree/Particle) Thermal correction to Energy= 0.144886 Thermal correction to Enthalpy= 0.145830 Thermal correction to Gibbs Free Energy= 0.099676 Sum of electronic and zero-point Energies= 0.063059 Sum of electronic and thermal Energies= 0.072661 Sum of electronic and thermal Enthalpies= 0.073605 Sum of electronic and thermal Free Energies= 0.027451 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.918 36.776 97.141 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.234 Vibrational 89.140 30.814 25.642 Vibration 1 0.595 1.979 5.029 Vibration 2 0.603 1.953 3.548 Vibration 3 0.613 1.918 2.864 Vibration 4 0.643 1.822 2.025 Vibration 5 0.653 1.791 1.860 Vibration 6 0.687 1.689 1.464 Vibration 7 0.699 1.655 1.365 Vibration 8 0.733 1.559 1.130 Vibration 9 0.777 1.442 0.917 Vibration 10 0.795 1.394 0.843 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.142030D-45 -45.847621 -105.568049 Total V=0 0.239101D+17 16.378581 37.713077 Vib (Bot) 0.183603D-59 -59.736121 -137.547502 Vib (Bot) 1 0.460244D+01 0.662988 1.526586 Vib (Bot) 2 0.215465D+01 0.333376 0.767627 Vib (Bot) 3 0.150060D+01 0.176266 0.405868 Vib (Bot) 4 0.935243D+00 -0.029075 -0.066948 Vib (Bot) 5 0.846583D+00 -0.072331 -0.166547 Vib (Bot) 6 0.654854D+00 -0.183855 -0.423343 Vib (Bot) 7 0.610970D+00 -0.213980 -0.492708 Vib (Bot) 8 0.512542D+00 -0.290270 -0.668372 Vib (Bot) 9 0.427606D+00 -0.368956 -0.849552 Vib (Bot) 10 0.399102D+00 -0.398916 -0.918538 Vib (Bot) 11 0.375431D+00 -0.425470 -0.979680 Vib (Bot) 12 0.271068D+00 -0.566922 -1.305386 Vib (Bot) 13 0.257781D+00 -0.588750 -1.355646 Vib (V=0) 0.309087D+03 2.490081 5.733624 Vib (V=0) 1 0.512952D+01 0.710077 1.635012 Vib (V=0) 2 0.271190D+01 0.433274 0.997650 Vib (V=0) 3 0.208171D+01 0.318421 0.733191 Vib (V=0) 4 0.156051D+01 0.193266 0.445012 Vib (V=0) 5 0.148321D+01 0.171203 0.394209 Vib (V=0) 6 0.132391D+01 0.121860 0.280592 Vib (V=0) 7 0.128948D+01 0.110416 0.254242 Vib (V=0) 8 0.121603D+01 0.084944 0.195592 Vib (V=0) 9 0.115791D+01 0.063675 0.146618 Vib (V=0) 10 0.113975D+01 0.056810 0.130811 Vib (V=0) 11 0.112526D+01 0.051252 0.118013 Vib (V=0) 12 0.106875D+01 0.028877 0.066491 Vib (V=0) 13 0.106254D+01 0.026345 0.060662 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.903620D+06 5.955986 13.714164 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036129 -0.000041060 -0.000001984 2 6 -0.000000553 0.000070972 -0.000001202 3 6 -0.000016391 -0.000022240 -0.000000703 4 6 0.000055902 0.000008795 0.000009154 5 6 -0.000004874 0.000037416 -0.000001226 6 6 -0.000002182 -0.000034345 0.000002806 7 1 -0.000001749 -0.000000973 0.000000656 8 1 -0.000007639 0.000003519 0.000002906 9 1 0.000006767 -0.000005601 0.000002525 10 1 0.000007325 0.000005598 -0.000000703 11 6 -0.000100792 0.000010620 0.000031612 12 1 0.000017953 -0.000006484 -0.000013677 13 1 0.000010105 -0.000012501 -0.000002894 14 6 -0.000049052 -0.000003578 -0.000015868 15 1 0.000007241 0.000004608 -0.000000743 16 1 0.000002931 0.000005340 0.000003841 17 8 0.000024474 0.000018938 0.000000390 18 16 0.000012720 -0.000040020 -0.000030696 19 8 0.000001683 0.000000999 0.000015807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100792 RMS 0.000024336 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000054930 RMS 0.000012354 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 --- 0.00055 0.00395 0.00746 0.01154 0.01232 Eigenvalues --- 0.01715 0.01761 0.02306 0.02673 0.02776 Eigenvalues --- 0.02993 0.03346 0.03804 0.04163 0.04474 Eigenvalues --- 0.05362 0.06594 0.07953 0.08959 0.09073 Eigenvalues --- 0.09403 0.10895 0.10930 0.11103 0.11252 Eigenvalues --- 0.13944 0.14942 0.15150 0.15734 0.16108 Eigenvalues --- 0.16510 0.18844 0.20634 0.24322 0.24994 Eigenvalues --- 0.25209 0.25310 0.26329 0.26468 0.27454 Eigenvalues --- 0.28036 0.28113 0.35419 0.38024 0.41026 Eigenvalues --- 0.48793 0.49659 0.52499 0.53081 0.53851 Eigenvalues --- 0.68772 Angle between quadratic step and forces= 76.35 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00044608 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65874 0.00005 0.00000 0.00020 0.00020 2.65894 R2 2.63401 0.00001 0.00000 -0.00009 -0.00009 2.63392 R3 2.05818 0.00000 0.00000 -0.00001 -0.00001 2.05817 R4 2.65798 -0.00001 0.00000 -0.00013 -0.00013 2.65785 R5 2.80748 0.00005 0.00000 0.00021 0.00021 2.80770 R6 2.65632 0.00005 0.00000 0.00017 0.00017 2.65649 R7 2.84822 0.00002 0.00000 0.00009 0.00009 2.84830 R8 2.63453 0.00000 0.00000 -0.00011 -0.00011 2.63442 R9 2.05992 0.00000 0.00000 0.00000 0.00000 2.05992 R10 2.64570 0.00003 0.00000 0.00015 0.00015 2.64585 R11 2.05727 0.00000 0.00000 0.00001 0.00001 2.05728 R12 2.05833 0.00000 0.00000 0.00000 0.00000 2.05833 R13 2.10056 0.00001 0.00000 0.00005 0.00005 2.10061 R14 2.08601 0.00001 0.00000 0.00006 0.00006 2.08607 R15 3.44782 -0.00004 0.00000 -0.00034 -0.00034 3.44748 R16 2.10622 0.00000 0.00000 0.00001 0.00001 2.10623 R17 2.09914 0.00001 0.00000 0.00001 0.00001 2.09915 R18 2.68925 -0.00001 0.00000 -0.00010 -0.00010 2.68915 R19 3.26458 0.00002 0.00000 0.00020 0.00020 3.26478 R20 2.76258 -0.00001 0.00000 -0.00003 -0.00003 2.76255 A1 2.10427 -0.00001 0.00000 -0.00004 -0.00004 2.10422 A2 2.08856 0.00000 0.00000 -0.00004 -0.00004 2.08853 A3 2.09033 0.00000 0.00000 0.00008 0.00008 2.09041 A4 2.08625 0.00000 0.00000 0.00003 0.00003 2.08628 A5 2.08374 -0.00001 0.00000 -0.00020 -0.00020 2.08354 A6 2.11319 0.00001 0.00000 0.00017 0.00017 2.11336 A7 2.08350 0.00000 0.00000 0.00000 0.00000 2.08350 A8 2.15855 -0.00001 0.00000 -0.00005 -0.00005 2.15850 A9 2.04113 0.00002 0.00000 0.00006 0.00006 2.04119 A10 2.10723 0.00000 0.00000 -0.00001 -0.00001 2.10722 A11 2.09018 -0.00001 0.00000 -0.00012 -0.00012 2.09006 A12 2.08577 0.00001 0.00000 0.00013 0.00013 2.08591 A13 2.09162 0.00000 0.00000 0.00001 0.00001 2.09163 A14 2.09608 0.00001 0.00000 0.00012 0.00012 2.09620 A15 2.09549 -0.00001 0.00000 -0.00013 -0.00013 2.09535 A16 2.09350 0.00000 0.00000 0.00001 0.00001 2.09351 A17 2.09516 0.00001 0.00000 0.00012 0.00012 2.09528 A18 2.09453 -0.00001 0.00000 -0.00013 -0.00013 2.09440 A19 1.93159 -0.00001 0.00000 -0.00026 -0.00026 1.93133 A20 1.98064 -0.00001 0.00000 -0.00019 -0.00019 1.98046 A21 1.87094 0.00000 0.00000 0.00010 0.00010 1.87104 A22 1.83066 0.00000 0.00000 -0.00011 -0.00011 1.83055 A23 1.92621 0.00002 0.00000 0.00034 0.00034 1.92655 A24 1.92451 0.00001 0.00000 0.00013 0.00013 1.92464 A25 1.93097 0.00000 0.00000 -0.00005 -0.00005 1.93092 A26 1.93382 0.00000 0.00000 -0.00004 -0.00004 1.93378 A27 2.03641 0.00000 0.00000 -0.00013 -0.00013 2.03628 A28 1.89834 0.00000 0.00000 -0.00005 -0.00005 1.89829 A29 1.78458 0.00000 0.00000 0.00006 0.00006 1.78464 A30 1.87069 0.00000 0.00000 0.00021 0.00021 1.87089 A31 1.99330 0.00001 0.00000 -0.00022 -0.00022 1.99307 A32 1.64961 0.00000 0.00000 -0.00006 -0.00006 1.64956 A33 1.88193 0.00001 0.00000 0.00019 0.00019 1.88212 A34 1.82078 0.00001 0.00000 0.00013 0.00013 1.82091 D1 -0.00544 0.00000 0.00000 0.00010 0.00010 -0.00534 D2 3.13107 0.00000 0.00000 0.00008 0.00008 3.13115 D3 -3.13954 0.00000 0.00000 0.00004 0.00004 -3.13950 D4 -0.00303 0.00000 0.00000 0.00002 0.00002 -0.00301 D5 0.00324 0.00000 0.00000 0.00000 0.00000 0.00325 D6 -3.13714 0.00000 0.00000 0.00006 0.00006 -3.13708 D7 3.13734 0.00000 0.00000 0.00006 0.00006 3.13740 D8 -0.00304 0.00000 0.00000 0.00011 0.00011 -0.00292 D9 0.00399 0.00000 0.00000 -0.00015 -0.00015 0.00384 D10 -3.13989 0.00000 0.00000 -0.00019 -0.00019 -3.14008 D11 -3.13243 0.00000 0.00000 -0.00013 -0.00013 -3.13256 D12 0.00687 0.00000 0.00000 -0.00017 -0.00017 0.00671 D13 -1.70203 0.00001 0.00000 0.00096 0.00096 -1.70107 D14 0.35053 -0.00001 0.00000 0.00053 0.00053 0.35106 D15 2.47969 0.00000 0.00000 0.00064 0.00064 2.48033 D16 1.43440 0.00001 0.00000 0.00094 0.00094 1.43534 D17 -2.79622 -0.00001 0.00000 0.00051 0.00051 -2.79572 D18 -0.66707 0.00000 0.00000 0.00062 0.00062 -0.66645 D19 -0.00042 0.00000 0.00000 0.00011 0.00011 -0.00032 D20 3.13803 0.00000 0.00000 0.00017 0.00017 3.13820 D21 -3.13988 0.00000 0.00000 0.00014 0.00014 -3.13974 D22 -0.00142 0.00000 0.00000 0.00020 0.00020 -0.00122 D23 -1.97646 0.00000 0.00000 -0.00086 -0.00086 -1.97732 D24 2.19982 0.00000 0.00000 -0.00074 -0.00074 2.19907 D25 0.05320 0.00000 0.00000 -0.00089 -0.00089 0.05231 D26 1.16289 -0.00001 0.00000 -0.00089 -0.00089 1.16200 D27 -0.94402 0.00000 0.00000 -0.00078 -0.00078 -0.94479 D28 -3.09063 0.00000 0.00000 -0.00093 -0.00093 -3.09156 D29 -0.00178 0.00000 0.00000 -0.00001 -0.00001 -0.00179 D30 3.13861 0.00000 0.00000 0.00003 0.00003 3.13864 D31 -3.14024 0.00000 0.00000 -0.00007 -0.00007 -3.14031 D32 0.00015 0.00000 0.00000 -0.00003 -0.00003 0.00012 D33 0.00038 0.00000 0.00000 -0.00005 -0.00005 0.00033 D34 3.14076 0.00000 0.00000 -0.00010 -0.00010 3.14065 D35 -3.14002 0.00000 0.00000 -0.00009 -0.00009 -3.14011 D36 0.00036 0.00000 0.00000 -0.00014 -0.00014 0.00022 D37 1.11247 -0.00001 0.00000 -0.00033 -0.00033 1.11215 D38 2.97339 0.00000 0.00000 -0.00017 -0.00017 2.97322 D39 -0.99241 0.00000 0.00000 -0.00027 -0.00027 -0.99268 D40 0.86851 0.00001 0.00000 -0.00011 -0.00011 0.86840 D41 -3.00683 -0.00001 0.00000 -0.00041 -0.00041 -3.00724 D42 -1.14591 0.00000 0.00000 -0.00025 -0.00025 -1.14617 D43 0.63232 0.00000 0.00000 0.00116 0.00116 0.63348 D44 2.74143 0.00000 0.00000 0.00107 0.00107 2.74251 D45 -1.54662 0.00000 0.00000 0.00113 0.00113 -1.54549 D46 -1.14200 0.00000 0.00000 -0.00067 -0.00067 -1.14268 D47 -3.05664 -0.00002 0.00000 -0.00088 -0.00088 -3.05752 Item Value Threshold Converged? 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.00000120,0.00001639,0.00002224,0.00000070,-0.00005590,-0.00000879,-0. 00000915,0.00000487,-0.00003742,0.00000123,0.00000218,0.00003435,-0.00 000281,0.00000175,0.00000097,-0.00000066,0.00000764,-0.00000352,-0.000 00291,-0.00000677,0.00000560,-0.00000252,-0.00000733,-0.00000560,0.000 00070,0.00010079,-0.00001062,-0.00003161,-0.00001795,0.00000648,0.0000 1368,-0.00001011,0.00001250,0.00000289,0.00004905,0.00000358,0.0000158 7,-0.00000724,-0.00000461,0.00000074,-0.00000293,-0.00000534,-0.000003 84,-0.00002447,-0.00001894,-0.00000039,-0.00001272,0.00004002,0.000030 70,-0.00000168,-0.00000100,-0.00001581|||@ What some people mistake for the high cost of living is really the cost of living high. -- Doug Larson Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. 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