Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4128. 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 19-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\Xylene-SO2 produ ct 2\ksg115 xylene-so2 endo ts pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.55712 -1.16166 -0.21121 C 1.46936 -1.39263 0.56134 C 0.53118 -0.32587 0.90067 C 0.80425 1.00786 0.37235 C 1.97736 1.18295 -0.47837 C 2.82011 0.15833 -0.74692 H -1.20346 0.13881 2.10549 H 3.26114 -1.95694 -0.45661 H 1.25643 -2.38454 0.95884 C -0.63686 -0.61125 1.56619 C -0.08783 2.0312 0.5446 H 2.15146 2.18113 -0.88116 H 3.70314 0.28849 -1.36874 H -0.01656 2.95881 -0.01034 S -2.02397 -0.27029 -0.26938 O -1.72569 1.14158 -0.42904 O -1.77558 -1.37275 -1.13887 H -0.84509 2.05137 1.32072 H -0.86847 -1.61776 1.89108 Add virtual bond connecting atoms O16 and C11 Dist= 3.97D+00. Add virtual bond connecting atoms O16 and H18 Dist= 4.08D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 estimate D2E/DX2 ! ! R2 R(1,6) 1.4486 estimate D2E/DX2 ! ! R3 R(1,8) 1.0901 estimate D2E/DX2 ! ! R4 R(2,3) 1.4606 estimate D2E/DX2 ! ! R5 R(2,9) 1.0896 estimate D2E/DX2 ! ! R6 R(3,4) 1.4603 estimate D2E/DX2 ! ! R7 R(3,10) 1.3743 estimate D2E/DX2 ! ! R8 R(4,5) 1.4597 estimate D2E/DX2 ! ! R9 R(4,11) 1.3685 estimate D2E/DX2 ! ! R10 R(5,6) 1.3536 estimate D2E/DX2 ! ! R11 R(5,12) 1.0904 estimate D2E/DX2 ! ! R12 R(6,13) 1.0878 estimate D2E/DX2 ! ! R13 R(7,10) 1.0837 estimate D2E/DX2 ! ! R14 R(10,19) 1.0827 estimate D2E/DX2 ! ! R15 R(11,14) 1.0833 estimate D2E/DX2 ! ! R16 R(11,16) 2.1029 estimate D2E/DX2 ! ! R17 R(11,18) 1.0845 estimate D2E/DX2 ! ! R18 R(15,16) 1.4518 estimate D2E/DX2 ! ! R19 R(15,17) 1.4259 estimate D2E/DX2 ! ! R20 R(16,18) 2.1598 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.8149 estimate D2E/DX2 ! ! A2 A(2,1,8) 121.522 estimate D2E/DX2 ! ! A3 A(6,1,8) 117.6624 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.6003 estimate D2E/DX2 ! ! A5 A(1,2,9) 121.3607 estimate D2E/DX2 ! ! A6 A(3,2,9) 117.039 estimate D2E/DX2 ! ! A7 A(2,3,4) 117.574 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.4492 estimate D2E/DX2 ! ! A9 A(4,3,10) 121.5862 estimate D2E/DX2 ! ! A10 A(3,4,5) 118.0792 estimate D2E/DX2 ! ! A11 A(3,4,11) 121.034 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.5025 estimate D2E/DX2 ! ! A13 A(4,5,6) 121.683 estimate D2E/DX2 ! ! A14 A(4,5,12) 116.9643 estimate D2E/DX2 ! ! A15 A(6,5,12) 121.3498 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.2218 estimate D2E/DX2 ! ! A17 A(1,6,13) 117.8903 estimate D2E/DX2 ! ! A18 A(5,6,13) 121.8865 estimate D2E/DX2 ! ! A19 A(3,10,7) 122.7942 estimate D2E/DX2 ! ! A20 A(3,10,19) 121.3435 estimate D2E/DX2 ! ! A21 A(7,10,19) 112.4724 estimate D2E/DX2 ! ! A22 A(4,11,14) 122.2067 estimate D2E/DX2 ! ! A23 A(4,11,16) 97.6486 estimate D2E/DX2 ! ! A24 A(4,11,18) 123.9973 estimate D2E/DX2 ! ! A25 A(14,11,16) 100.1551 estimate D2E/DX2 ! ! A26 A(14,11,18) 113.366 estimate D2E/DX2 ! ! A27 A(16,15,17) 130.4694 estimate D2E/DX2 ! ! A28 A(11,16,15) 121.3664 estimate D2E/DX2 ! ! A29 A(15,16,18) 113.8479 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.8433 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.2444 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.466 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -0.4463 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0878 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.4898 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.7901 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.2125 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.1761 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 173.1155 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.9079 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -6.9685 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 1.1686 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 174.0868 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -171.6856 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 1.2325 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 160.344 estimate D2E/DX2 ! ! D18 D(2,3,10,19) 2.7022 estimate D2E/DX2 ! ! D19 D(4,3,10,7) -27.0046 estimate D2E/DX2 ! ! D20 D(4,3,10,19) 175.3537 estimate D2E/DX2 ! ! D21 D(3,4,5,6) -1.9551 estimate D2E/DX2 ! ! D22 D(3,4,5,12) 178.6597 estimate D2E/DX2 ! ! D23 D(11,4,5,6) -174.9125 estimate D2E/DX2 ! ! D24 D(11,4,5,12) 5.7024 estimate D2E/DX2 ! ! D25 D(3,4,11,14) -166.4824 estimate D2E/DX2 ! ! D26 D(3,4,11,16) -59.3346 estimate D2E/DX2 ! ! D27 D(3,4,11,18) 21.5476 estimate D2E/DX2 ! ! D28 D(5,4,11,14) 6.2648 estimate D2E/DX2 ! ! D29 D(5,4,11,16) 113.4125 estimate D2E/DX2 ! ! D30 D(5,4,11,18) -165.7052 estimate D2E/DX2 ! ! D31 D(4,5,6,1) 1.3388 estimate D2E/DX2 ! ! D32 D(4,5,6,13) -179.1009 estimate D2E/DX2 ! ! D33 D(12,5,6,1) -179.303 estimate D2E/DX2 ! ! D34 D(12,5,6,13) 0.2574 estimate D2E/DX2 ! ! D35 D(4,11,16,15) 39.9529 estimate D2E/DX2 ! ! D36 D(14,11,16,15) 164.7292 estimate D2E/DX2 ! ! D37 D(17,15,16,11) -102.0783 estimate D2E/DX2 ! ! D38 D(17,15,16,18) -134.3358 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.557116 -1.161664 -0.211211 2 6 0 1.469363 -1.392627 0.561343 3 6 0 0.531185 -0.325870 0.900675 4 6 0 0.804247 1.007864 0.372353 5 6 0 1.977360 1.182948 -0.478370 6 6 0 2.820110 0.158331 -0.746917 7 1 0 -1.203461 0.138806 2.105489 8 1 0 3.261144 -1.956944 -0.456612 9 1 0 1.256426 -2.384535 0.958843 10 6 0 -0.636861 -0.611253 1.566195 11 6 0 -0.087829 2.031199 0.544599 12 1 0 2.151460 2.181126 -0.881163 13 1 0 3.703144 0.288487 -1.368735 14 1 0 -0.016563 2.958810 -0.010338 15 16 0 -2.023972 -0.270293 -0.269377 16 8 0 -1.725691 1.141577 -0.429042 17 8 0 -1.775579 -1.372753 -1.138867 18 1 0 -0.845095 2.051374 1.320723 19 1 0 -0.868469 -1.617761 1.891083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354027 0.000000 3 C 2.457486 1.460580 0.000000 4 C 2.849552 2.498090 1.460320 0.000000 5 C 2.429958 2.823588 2.503941 1.459650 0.000000 6 C 1.448632 2.437526 2.861501 2.457270 1.353582 7 H 4.604373 3.445817 2.162520 2.791041 4.228969 8 H 1.090113 2.136625 3.457645 3.938732 3.392270 9 H 2.134534 1.089601 2.183451 3.472291 3.913089 10 C 3.696432 2.460985 1.374296 2.474588 3.772738 11 C 4.214422 3.761344 2.462873 1.368459 2.455809 12 H 3.433313 3.913795 3.476387 2.182391 1.090373 13 H 2.180867 3.397223 3.948288 3.457238 2.138023 14 H 4.862353 4.633551 3.452404 2.150900 2.710805 15 S 4.667364 3.762062 2.810860 3.169277 4.262187 16 O 4.867730 4.196596 3.002504 2.657197 3.703610 17 O 4.435915 3.663434 3.252207 3.821861 4.588290 18 H 4.923969 4.218354 2.778826 2.169941 3.457911 19 H 4.045033 2.698953 2.146839 3.463874 4.642953 6 7 8 9 10 6 C 0.000000 7 H 4.932111 0.000000 8 H 2.180178 5.557807 0.000000 9 H 3.438152 3.705818 2.491032 0.000000 10 C 4.230058 1.083726 4.593154 2.664195 0.000000 11 C 3.692120 2.694840 5.303143 4.634363 2.885766 12 H 2.134670 4.934232 4.305260 5.003196 4.643455 13 H 1.087818 6.013934 2.463593 4.306866 5.315918 14 H 4.053633 3.719929 5.925129 5.577737 3.951655 15 S 4.886398 2.545700 5.550882 4.091399 2.325867 16 O 4.661772 2.775270 5.871125 4.822106 2.870354 17 O 4.859855 3.624635 5.116182 3.823237 3.032148 18 H 4.614376 2.098142 6.007223 4.921853 2.682014 19 H 4.870231 1.801032 4.762396 2.443806 1.082706 11 12 13 14 15 11 C 0.000000 12 H 2.658888 0.000000 13 H 4.590137 2.495502 0.000000 14 H 1.083280 2.462407 4.776199 0.000000 15 S 3.115778 4.880365 5.858385 3.811023 0.000000 16 O 2.102854 4.039476 5.575215 2.529578 1.451841 17 O 4.155652 5.302650 5.729656 4.809382 1.425879 18 H 1.084540 3.720816 5.570227 1.811527 3.050952 19 H 3.967030 5.588994 5.929573 5.028533 2.796148 16 17 18 19 16 O 0.000000 17 O 2.613082 0.000000 18 H 2.159828 4.317410 0.000000 19 H 3.705638 3.172298 3.713275 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.515604 -1.170969 -0.231188 2 6 0 1.427851 -1.401932 0.541366 3 6 0 0.489673 -0.335175 0.880698 4 6 0 0.762735 0.998559 0.352376 5 6 0 1.935848 1.173643 -0.498347 6 6 0 2.778598 0.149026 -0.766894 7 1 0 -1.244972 0.129501 2.085512 8 1 0 3.219632 -1.966249 -0.476589 9 1 0 1.214914 -2.393840 0.938866 10 6 0 -0.678372 -0.620558 1.546218 11 6 0 -0.129340 2.021894 0.524622 12 1 0 2.109948 2.171821 -0.901140 13 1 0 3.661632 0.279182 -1.388712 14 1 0 -0.058074 2.949505 -0.030315 15 16 0 -2.065483 -0.279598 -0.289354 16 8 0 -1.767202 1.132272 -0.449019 17 8 0 -1.817090 -1.382058 -1.158844 18 1 0 -0.886606 2.042069 1.300746 19 1 0 -0.909980 -1.627066 1.871106 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575271 0.8107633 0.6888814 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 4.753802342472 -2.212810652750 -0.436882262899 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.698247068573 -2.649267452274 1.023033219966 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 0.925347601646 -0.633388857010 1.664277768090 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.441360020163 1.887003132764 0.665893878112 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.658222315876 2.217863924351 -0.941739606835 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 5.250788998065 0.281618389844 -1.449219890643 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 -2.352656378741 0.244721551112 3.941046269157 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 6.084222439703 -3.715672062912 -0.900622945636 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 2.295854439234 -4.523701917905 1.774199357788 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -1.281937563781 -1.172684551408 2.921928304048 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -0.244417403550 3.820826039153 0.991391645597 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.987223651492 4.104146973453 -1.702908065078 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 6.919481426162 0.527577570348 -2.624285615142 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -0.109744166206 5.573756785872 -0.057287305408 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 -3.903197464269 -0.528363507071 -0.546800073145 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 -3.339528041164 2.139684123421 -0.848523196152 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -3.433802738483 -2.611710983484 -2.189898048428 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.675442752975 3.858951275932 2.458053450757 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.719613269979 -3.074709018282 3.535877647909 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0633057614 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540825211709E-02 A.U. after 22 cycles NFock= 21 Conv=0.98D-08 -V/T= 0.9998 ********************************************************************** 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 -- -1.16687 -1.09743 -1.08153 -1.01589 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74640 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56410 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37827 -0.34187 -0.31061 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16929 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28456 0.29400 Alpha virt. eigenvalues -- 0.30004 0.30519 0.33597 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08153 -1.01589 -0.98976 1 1 C 1S 0.01745 0.28020 -0.16933 0.37492 -0.15797 2 1PX -0.00948 -0.07614 0.03871 -0.01536 0.08770 3 1PY 0.00541 0.07248 -0.03900 0.06648 0.07889 4 1PZ 0.00376 0.03008 -0.01485 -0.00704 -0.07869 5 2 C 1S 0.03679 0.30300 -0.16228 0.15001 -0.36708 6 1PX -0.01454 0.00725 -0.01904 0.15422 0.04003 7 1PY 0.01570 0.10460 -0.04555 -0.00651 -0.01963 8 1PZ 0.00064 -0.03300 0.02463 -0.09603 -0.01962 9 3 C 1S 0.09725 0.38047 -0.12672 -0.27198 -0.30998 10 1PX -0.03425 0.03686 -0.04714 0.15041 0.04023 11 1PY 0.00677 0.03571 0.01152 -0.08262 0.18563 12 1PZ -0.00917 -0.04393 0.02569 -0.06011 -0.06058 13 4 C 1S 0.06818 0.38383 -0.10964 -0.27892 0.29206 14 1PX -0.02353 0.01062 -0.04871 0.16612 0.03750 15 1PY -0.01771 -0.05941 0.03623 -0.04586 0.19155 16 1PZ 0.00482 -0.00586 0.01388 -0.08308 -0.08856 17 5 C 1S 0.02354 0.30726 -0.15144 0.14486 0.38240 18 1PX -0.01037 -0.03228 -0.00479 0.13181 -0.03104 19 1PY -0.00767 -0.09034 0.05328 -0.10975 0.01348 20 1PZ 0.00674 0.04647 -0.01383 -0.05438 0.01745 21 6 C 1S 0.01505 0.27695 -0.16400 0.36624 0.17675 22 1PX -0.00851 -0.09260 0.04629 -0.03901 -0.04929 23 1PY -0.00031 -0.00294 0.00636 -0.04770 0.13498 24 1PZ 0.00494 0.06168 -0.03270 0.03947 -0.00471 25 7 H 1S 0.04546 0.07305 0.00804 -0.13945 -0.09545 26 8 H 1S 0.00366 0.08045 -0.05199 0.14333 -0.06411 27 9 H 1S 0.01327 0.09189 -0.05032 0.03754 -0.16769 28 10 C 1S 0.09886 0.18262 -0.02662 -0.30867 -0.30688 29 1PX -0.00115 0.08344 -0.03497 -0.07196 -0.09603 30 1PY 0.01571 0.03645 0.01517 -0.05434 0.02752 31 1PZ -0.04586 -0.04853 0.01269 0.04140 0.04128 32 11 C 1S 0.04406 0.20568 -0.00358 -0.33848 0.31397 33 1PX -0.00053 0.05323 -0.03962 -0.04411 0.08909 34 1PY -0.02948 -0.08543 0.00443 0.08566 -0.03169 35 1PZ -0.00117 -0.00996 0.00107 -0.01455 -0.04007 36 12 H 1S 0.00664 0.09598 -0.04539 0.03480 0.17745 37 13 H 1S 0.00299 0.07873 -0.04974 0.13846 0.07087 38 14 H 1S 0.01078 0.06885 -0.00173 -0.11760 0.14625 39 15 S 1S 0.62511 -0.05902 0.05843 0.03923 -0.00587 40 1PX 0.12198 0.02339 0.01401 -0.03444 -0.01738 41 1PY 0.01077 0.16719 0.42121 0.08144 -0.00053 42 1PZ -0.18347 0.09979 0.09836 -0.05423 -0.04741 43 1D 0 -0.02558 -0.00852 -0.03372 -0.01125 -0.00119 44 1D+1 -0.01121 0.00766 0.00702 -0.00485 -0.00459 45 1D-1 0.04962 -0.02976 -0.05370 -0.00611 0.00755 46 1D+2 -0.08189 0.00795 -0.02462 -0.01971 -0.00526 47 1D-2 0.00389 0.01389 0.03385 0.00481 0.00161 48 16 O 1S 0.39510 0.16912 0.59370 0.15450 0.03067 49 1PX -0.02486 0.01492 -0.04288 -0.05876 0.02199 50 1PY -0.23576 -0.03169 -0.17858 -0.06511 0.01467 51 1PZ 0.00747 0.03343 0.04029 -0.03086 0.00264 52 17 O 1S 0.47509 -0.28186 -0.47894 -0.02379 0.05898 53 1PX -0.02955 0.02664 0.03268 -0.00838 -0.00905 54 1PY 0.22481 -0.07527 -0.09054 0.00981 0.01409 55 1PZ 0.14908 -0.05981 -0.10117 -0.01354 -0.00149 56 18 H 1S 0.02620 0.08192 0.01766 -0.15045 0.09582 57 19 H 1S 0.03502 0.05693 -0.01690 -0.10552 -0.14018 6 7 8 9 10 O O O O O Eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74640 -0.71335 1 1 C 1S 0.30190 0.27568 0.10344 -0.14674 0.19183 2 1PX -0.08464 0.16802 0.14115 -0.00149 0.04886 3 1PY -0.14293 0.05062 0.14543 0.10891 -0.12683 4 1PZ 0.09580 -0.12550 -0.13064 -0.02701 0.00519 5 2 C 1S 0.28024 -0.19862 -0.29884 0.04898 -0.12705 6 1PX 0.16266 0.12118 0.01989 -0.15538 0.18488 7 1PY -0.05311 -0.07509 0.18803 0.06585 -0.06201 8 1PZ -0.08803 -0.06444 -0.06074 0.09164 -0.09873 9 3 C 1S -0.13618 -0.18339 0.20360 0.16176 -0.13087 10 1PX 0.14825 -0.22228 0.01402 0.04674 -0.09432 11 1PY 0.01978 -0.00032 0.30597 -0.09999 0.13131 12 1PZ -0.08518 0.12751 -0.08085 0.02867 0.05404 13 4 C 1S 0.10886 -0.19992 0.21731 -0.14605 0.16045 14 1PX -0.13706 -0.17437 -0.10163 -0.08220 0.11980 15 1PY 0.14116 0.14448 -0.25719 -0.06330 0.03447 16 1PZ 0.04169 0.06551 0.14592 0.06734 -0.08917 17 5 C 1S -0.30083 -0.17141 -0.28633 -0.07349 0.10648 18 1PX -0.13935 0.14441 -0.05282 0.15106 -0.18572 19 1PY 0.06895 -0.04313 -0.17302 -0.07633 0.08888 20 1PZ 0.07016 -0.08816 0.08590 -0.08115 0.10134 21 6 C 1S -0.26363 0.30222 0.10913 0.16771 -0.18833 22 1PX 0.03378 0.11955 0.06544 0.05362 -0.07108 23 1PY -0.20568 -0.15398 -0.22696 0.06318 -0.09170 24 1PZ 0.03405 -0.03767 0.02126 -0.05287 0.07414 25 7 H 1S -0.13516 0.20957 -0.07439 -0.10493 0.18003 26 8 H 1S 0.15053 0.18169 0.05572 -0.11080 0.16354 27 9 H 1S 0.11608 -0.07446 -0.25268 0.02459 -0.06669 28 10 C 1S -0.33199 0.31792 -0.16510 -0.09025 0.23977 29 1PX -0.02960 -0.09549 0.07812 0.16669 -0.10616 30 1PY 0.00326 0.02338 0.14302 -0.01676 0.00500 31 1PZ 0.01045 0.05887 -0.08025 -0.02334 0.13812 32 11 C 1S 0.36730 0.27446 -0.15000 0.12075 -0.20912 33 1PX 0.01725 -0.09133 0.02569 -0.14436 0.10422 34 1PY -0.00271 0.05761 -0.17512 0.07430 -0.11821 35 1PZ -0.00293 0.05001 0.04927 0.02346 -0.07159 36 12 H 1S -0.12569 -0.06555 -0.24986 -0.04253 0.05752 37 13 H 1S -0.12725 0.19353 0.05821 0.12449 -0.15392 38 14 H 1S 0.16777 0.13580 -0.17390 0.08562 -0.13451 39 15 S 1S -0.04024 0.03297 -0.00694 -0.41635 -0.31013 40 1PX -0.01674 0.03054 0.00519 0.01563 0.02092 41 1PY 0.00275 -0.03434 0.01493 -0.00276 -0.00061 42 1PZ -0.05380 0.07898 -0.02597 -0.08777 -0.00340 43 1D 0 -0.00179 0.00710 -0.00204 -0.00190 0.00133 44 1D+1 -0.00519 0.00551 -0.00104 -0.00489 0.00107 45 1D-1 0.00822 0.00405 0.00034 0.01273 -0.00116 46 1D+2 -0.00409 0.01051 0.00028 -0.00766 -0.00642 47 1D-2 0.00227 -0.00062 0.00224 0.00006 -0.00124 48 16 O 1S 0.05733 -0.05197 -0.03154 0.41804 0.29724 49 1PX 0.03523 0.04909 -0.00431 0.07436 0.01833 50 1PY 0.03717 0.03397 -0.03246 0.25308 0.15717 51 1PZ 0.00897 0.05785 -0.01114 -0.02186 -0.04156 52 17 O 1S 0.06570 -0.01845 -0.00129 0.40032 0.31364 53 1PX -0.00669 0.00849 0.00029 0.03160 0.03584 54 1PY 0.00565 -0.00715 0.00760 -0.14190 -0.15212 55 1PZ -0.01140 0.02218 -0.01048 -0.13650 -0.11188 56 18 H 1S 0.15465 0.19282 -0.06937 0.12475 -0.16430 57 19 H 1S -0.14841 0.15593 -0.17931 -0.06041 0.15028 11 12 13 14 15 O O O O O Eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56410 -0.54223 1 1 C 1S 0.03726 -0.02565 0.18476 -0.01430 -0.02108 2 1PX 0.25916 -0.12191 0.10276 -0.04044 0.13823 3 1PY -0.22779 -0.24828 -0.12714 0.01215 -0.11630 4 1PZ -0.11133 0.14844 -0.04244 -0.07613 -0.02684 5 2 C 1S 0.00621 0.07845 -0.18115 0.00659 -0.00803 6 1PX -0.11177 0.19916 0.05140 -0.07875 -0.04876 7 1PY -0.22487 -0.20047 0.18749 -0.05289 -0.05406 8 1PZ 0.12768 -0.07265 -0.10220 -0.08095 0.08925 9 3 C 1S 0.10236 -0.02697 0.20188 -0.05864 0.02353 10 1PX -0.15140 -0.08169 -0.16005 -0.10873 0.12604 11 1PY -0.05269 0.27299 -0.03030 -0.07565 0.08708 12 1PZ 0.09879 -0.01191 0.05991 -0.20844 -0.02675 13 4 C 1S 0.09190 -0.02706 -0.21227 0.01083 0.06879 14 1PX -0.11646 -0.17189 0.10944 -0.11270 0.09376 15 1PY 0.15451 -0.16600 -0.14003 -0.01970 -0.13598 16 1PZ 0.02314 0.17012 -0.05928 -0.21459 0.02854 17 5 C 1S 0.00557 0.08366 0.17286 -0.01086 0.01848 18 1PX -0.00722 0.23844 0.00777 -0.08594 -0.04000 19 1PY 0.27423 0.02785 0.20118 -0.05549 0.01574 20 1PZ -0.07678 -0.16294 -0.07575 -0.05896 0.05473 21 6 C 1S 0.03859 -0.03063 -0.19098 0.01701 -0.01867 22 1PX 0.30361 -0.01606 -0.14046 -0.04011 0.10130 23 1PY -0.00762 0.30612 -0.03166 -0.03909 0.03067 24 1PZ -0.20127 -0.07347 0.09186 -0.05560 -0.04725 25 7 H 1S -0.18853 0.14151 -0.11890 -0.11850 0.02533 26 8 H 1S 0.25526 0.03184 0.21006 -0.02028 0.12017 27 9 H 1S 0.17606 0.10697 -0.24343 0.02851 0.06251 28 10 C 1S -0.06816 -0.05980 -0.02748 -0.04063 -0.01656 29 1PX 0.25317 -0.06635 0.26015 -0.09833 -0.07589 30 1PY -0.02639 0.32441 0.11955 -0.11918 -0.06326 31 1PZ -0.14570 -0.02012 -0.21401 -0.22734 0.09511 32 11 C 1S -0.06474 -0.05331 0.01706 -0.04892 -0.03256 33 1PX 0.22168 -0.17262 -0.20519 -0.07225 -0.13490 34 1PY -0.15026 -0.20802 0.29066 -0.13082 -0.00038 35 1PZ -0.09524 0.21582 -0.00987 -0.19776 0.06728 36 12 H 1S 0.18350 0.11601 0.24061 -0.03697 -0.00013 37 13 H 1S 0.25329 0.02632 -0.21267 0.00537 0.07163 38 14 H 1S -0.07235 -0.22059 0.18060 -0.03611 -0.04288 39 15 S 1S -0.03073 -0.00736 0.01927 0.00647 0.07336 40 1PX 0.00191 0.06357 0.04073 0.39718 -0.22151 41 1PY 0.03500 0.00452 -0.02762 -0.18224 -0.30995 42 1PZ -0.08731 0.08971 -0.00888 0.21495 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57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.85648 37 13 H 1S 0.00000 0.84640 38 14 H 1S 0.00000 0.00000 0.85258 39 15 S 1S 0.00000 0.00000 0.00000 1.87477 40 1PX 0.00000 0.00000 0.00000 0.00000 0.83043 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.77143 42 1PZ 0.00000 0.85478 43 1D 0 0.00000 0.00000 0.07087 44 1D+1 0.00000 0.00000 0.00000 0.01594 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.12719 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.18490 47 1D-2 0.00000 0.07814 48 16 O 1S 0.00000 0.00000 1.88458 49 1PX 0.00000 0.00000 0.00000 1.62490 50 1PY 0.00000 0.00000 0.00000 0.00000 1.42176 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.71421 52 17 O 1S 0.00000 1.87481 53 1PX 0.00000 0.00000 1.64452 54 1PY 0.00000 0.00000 0.00000 1.47313 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.62944 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.84887 57 19 H 1S 0.00000 0.82641 Gross orbital populations: 1 1 1 C 1S 1.10847 2 1PX 0.99535 3 1PY 1.00997 4 1PZ 0.94449 5 2 C 1S 1.11259 6 1PX 1.01257 7 1PY 1.06605 8 1PZ 1.05182 9 3 C 1S 1.09041 10 1PX 0.90025 11 1PY 0.93294 12 1PZ 0.88483 13 4 C 1S 1.08720 14 1PX 1.00769 15 1PY 0.98693 16 1PZ 1.06012 17 5 C 1S 1.10926 18 1PX 0.96207 19 1PY 1.04599 20 1PZ 0.96195 21 6 C 1S 1.10591 22 1PX 1.06237 23 1PY 0.98570 24 1PZ 1.05510 25 7 H 1S 0.82667 26 8 H 1S 0.85745 27 9 H 1S 0.83822 28 10 C 1S 1.12811 29 1PX 1.09155 30 1PY 1.17043 31 1PZ 1.13955 32 11 C 1S 1.13725 33 1PX 0.94303 34 1PY 1.02691 35 1PZ 0.99425 36 12 H 1S 0.85648 37 13 H 1S 0.84640 38 14 H 1S 0.85258 39 15 S 1S 1.87477 40 1PX 0.83043 41 1PY 0.77143 42 1PZ 0.85478 43 1D 0 0.07087 44 1D+1 0.01594 45 1D-1 0.12719 46 1D+2 0.18490 47 1D-2 0.07814 48 16 O 1S 1.88458 49 1PX 1.62490 50 1PY 1.42176 51 1PZ 1.71421 52 17 O 1S 1.87481 53 1PX 1.64452 54 1PY 1.47313 55 1PZ 1.62944 56 18 H 1S 0.84887 57 19 H 1S 0.82641 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058289 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243027 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808427 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141942 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079268 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209064 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.826674 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857454 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838215 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.529643 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101443 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856485 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846397 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852580 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808459 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.645455 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.621903 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848866 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.826408 Mulliken charges: 1 1 C -0.058289 2 C -0.243027 3 C 0.191573 4 C -0.141942 5 C -0.079268 6 C -0.209064 7 H 0.173326 8 H 0.142546 9 H 0.161785 10 C -0.529643 11 C -0.101443 12 H 0.143515 13 H 0.153603 14 H 0.147420 15 S 1.191541 16 O -0.645455 17 O -0.621903 18 H 0.151134 19 H 0.173592 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084258 2 C -0.081242 3 C 0.191573 4 C -0.141942 5 C 0.064247 6 C -0.055461 10 C -0.182725 11 C 0.197111 15 S 1.191541 16 O -0.645455 17 O -0.621903 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4336 Y= 1.3981 Z= 2.4958 Tot= 2.8933 N-N= 3.410633057614D+02 E-N=-6.107068367838D+02 KE=-3.438851759873D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166867 -0.910244 2 O -1.097431 -1.073357 3 O -1.081533 -0.901448 4 O -1.015894 -1.014803 5 O -0.989763 -1.004419 6 O -0.902933 -0.910537 7 O -0.846323 -0.860952 8 O -0.773033 -0.778209 9 O -0.746398 -0.663244 10 O -0.713353 -0.678524 11 O -0.633002 -0.623532 12 O -0.610603 -0.581177 13 O -0.591269 -0.608796 14 O -0.564096 -0.457043 15 O -0.542230 -0.411869 16 O -0.534579 -0.438534 17 O -0.527143 -0.524048 18 O -0.517155 -0.439457 19 O -0.510292 -0.510851 20 O -0.496222 -0.483937 21 O -0.478658 -0.444145 22 O -0.454124 -0.442667 23 O -0.439604 -0.332756 24 O -0.433489 -0.429657 25 O -0.424429 -0.287674 26 O -0.399856 -0.381524 27 O -0.378270 -0.372098 28 O -0.341873 -0.293121 29 O -0.310615 -0.335637 30 V -0.035468 -0.293174 31 V -0.008137 -0.172476 32 V 0.022672 -0.138766 33 V 0.031837 -0.272287 34 V 0.045124 -0.197310 35 V 0.093211 -0.224255 36 V 0.104189 -0.046696 37 V 0.140927 -0.216697 38 V 0.143112 -0.210920 39 V 0.158662 -0.229719 40 V 0.169286 -0.198195 41 V 0.181687 -0.213881 42 V 0.187310 -0.207648 43 V 0.193703 -0.211950 44 V 0.206814 -0.223420 45 V 0.208168 -0.236797 46 V 0.212827 -0.253353 47 V 0.214349 -0.248327 48 V 0.214704 -0.242244 49 V 0.223194 -0.221077 50 V 0.224978 -0.220831 51 V 0.226759 -0.233533 52 V 0.233131 -0.242234 53 V 0.284563 -0.064576 54 V 0.294000 -0.120917 55 V 0.300041 -0.096025 56 V 0.305191 -0.103162 57 V 0.335969 -0.038826 Total kinetic energy from orbitals=-3.438851759873D+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 0.000000475 -0.000000154 -0.000000581 2 6 0.000000026 -0.000000437 0.000000410 3 6 -0.000000424 0.000000522 0.000002084 4 6 0.000002503 -0.000001601 0.000000527 5 6 -0.000001152 0.000001644 0.000000775 6 6 0.000000945 -0.000000934 0.000000188 7 1 -0.000000100 -0.000001799 -0.000001249 8 1 -0.000000158 0.000000218 0.000000268 9 1 0.000000137 0.000000167 -0.000000096 10 6 -0.000003508 0.000002745 -0.000007815 11 6 -0.000014301 -0.000008047 -0.000010679 12 1 -0.000000175 -0.000000460 -0.000000372 13 1 -0.000000312 -0.000000008 -0.000000210 14 1 0.000003522 0.000002604 0.000003883 15 16 0.000004664 -0.000004430 0.000006357 16 8 0.000004678 0.000007589 0.000002754 17 8 0.000000827 0.000001338 0.000002219 18 1 0.000002487 -0.000000379 0.000001290 19 1 -0.000000133 0.000001424 0.000000246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014301 RMS 0.000003533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000017580 RMS 0.000004639 Search for a local minimum. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01231 0.01300 0.01584 0.01719 0.01842 Eigenvalues --- 0.01934 0.02027 0.02086 0.02188 0.02392 Eigenvalues --- 0.02429 0.02506 0.02846 0.03062 0.04579 Eigenvalues --- 0.05710 0.07064 0.12516 0.15885 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19309 0.21355 0.21998 0.22422 0.24356 Eigenvalues --- 0.24718 0.24847 0.25000 0.33951 0.34770 Eigenvalues --- 0.34800 0.34859 0.35066 0.35288 0.35458 Eigenvalues --- 0.35548 0.35601 0.35669 0.36943 0.37993 Eigenvalues --- 0.50160 0.51274 0.51753 0.53407 0.95122 Eigenvalues --- 1.07569 RFO step: Lambda=-2.64920775D-08 EMin= 1.23146041D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00042733 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55874 0.00000 0.00000 0.00000 0.00000 2.55874 R2 2.73752 0.00000 0.00000 0.00000 0.00000 2.73752 R3 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76010 0.00000 0.00000 0.00000 0.00000 2.76010 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75960 0.00000 0.00000 -0.00001 -0.00001 2.75959 R7 2.59704 0.00000 0.00000 0.00000 0.00000 2.59704 R8 2.75834 0.00000 0.00000 0.00000 0.00000 2.75834 R9 2.58601 0.00000 0.00000 0.00000 0.00000 2.58601 R10 2.55790 0.00000 0.00000 0.00000 0.00000 2.55790 R11 2.06051 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04795 0.00000 0.00000 -0.00001 -0.00001 2.04794 R14 2.04602 0.00000 0.00000 0.00000 0.00000 2.04601 R15 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R16 3.97382 -0.00001 0.00000 -0.00014 -0.00014 3.97367 R17 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R18 2.74358 0.00000 0.00000 0.00000 0.00000 2.74358 R19 2.69452 0.00000 0.00000 0.00000 0.00000 2.69452 R20 4.08148 0.00000 0.00000 -0.00014 -0.00014 4.08134 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05360 0.00000 0.00000 0.00000 0.00000 2.05360 A4 2.12233 0.00000 0.00000 0.00000 0.00000 2.12232 A5 2.11814 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 A7 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A8 2.10223 0.00000 0.00000 0.00001 0.00001 2.10224 A9 2.12208 -0.00001 0.00000 -0.00003 -0.00003 2.12205 A10 2.06087 0.00000 0.00000 0.00001 0.00001 2.06088 A11 2.11244 -0.00001 0.00000 -0.00004 -0.00004 2.11240 A12 2.10317 0.00001 0.00000 0.00003 0.00003 2.10319 A13 2.12377 0.00000 0.00000 -0.00001 -0.00001 2.12376 A14 2.04141 0.00000 0.00000 0.00000 0.00000 2.04142 A15 2.11795 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.14316 0.00000 0.00000 0.00001 0.00001 2.14317 A20 2.11784 0.00000 0.00000 0.00000 0.00000 2.11785 A21 1.96301 0.00000 0.00000 -0.00001 -0.00001 1.96301 A22 2.13291 0.00000 0.00000 0.00001 0.00001 2.13292 A23 1.70429 -0.00002 0.00000 -0.00006 -0.00006 1.70423 A24 2.16416 0.00000 0.00000 0.00001 0.00001 2.16417 A25 1.74804 0.00002 0.00000 0.00014 0.00014 1.74817 A26 1.97861 0.00000 0.00000 -0.00002 -0.00002 1.97859 A27 2.27712 0.00000 0.00000 0.00000 0.00000 2.27712 A28 2.11824 -0.00002 0.00000 -0.00006 -0.00006 2.11818 A29 1.98702 -0.00001 0.00000 -0.00010 -0.00010 1.98692 D1 -0.01472 0.00000 0.00000 -0.00003 -0.00003 -0.01475 D2 3.12840 0.00000 0.00000 -0.00009 -0.00009 3.12831 D3 3.13227 0.00000 0.00000 0.00003 0.00003 3.13230 D4 -0.00779 0.00000 0.00000 -0.00003 -0.00003 -0.00782 D5 0.00153 0.00000 0.00000 0.00006 0.00006 0.00160 D6 -3.13269 0.00000 0.00000 0.00007 0.00007 -3.13262 D7 3.13793 0.00000 0.00000 0.00001 0.00001 3.13794 D8 0.00371 0.00000 0.00000 0.00001 0.00001 0.00372 D9 0.00307 0.00000 0.00000 -0.00010 -0.00010 0.00297 D10 3.02144 0.00000 0.00000 -0.00029 -0.00029 3.02114 D11 -3.13999 0.00000 0.00000 -0.00004 -0.00004 -3.14003 D12 -0.12162 0.00000 0.00000 -0.00023 -0.00023 -0.12186 D13 0.02040 0.00000 0.00000 0.00019 0.00019 0.02059 D14 3.03839 0.00000 0.00000 0.00011 0.00011 3.03849 D15 -2.99648 0.00001 0.00000 0.00038 0.00038 -2.99610 D16 0.02151 0.00000 0.00000 0.00030 0.00030 0.02181 D17 2.79853 0.00000 0.00000 0.00013 0.00013 2.79866 D18 0.04716 0.00000 0.00000 0.00011 0.00011 0.04727 D19 -0.47132 0.00000 0.00000 -0.00007 -0.00007 -0.47139 D20 3.06050 0.00000 0.00000 -0.00009 -0.00009 3.06041 D21 -0.03412 0.00000 0.00000 -0.00016 -0.00016 -0.03429 D22 3.11820 0.00000 0.00000 -0.00012 -0.00012 3.11809 D23 -3.05280 0.00000 0.00000 -0.00007 -0.00007 -3.05287 D24 0.09953 0.00000 0.00000 -0.00003 -0.00003 0.09950 D25 -2.90567 0.00000 0.00000 0.00021 0.00021 -2.90546 D26 -1.03558 0.00001 0.00000 0.00033 0.00033 -1.03525 D27 0.37608 0.00001 0.00000 0.00028 0.00028 0.37636 D28 0.10934 0.00000 0.00000 0.00012 0.00012 0.10946 D29 1.97942 0.00001 0.00000 0.00025 0.00025 1.97967 D30 -2.89210 0.00000 0.00000 0.00019 0.00019 -2.89191 D31 0.02337 0.00000 0.00000 0.00003 0.00003 0.02340 D32 -3.12590 0.00000 0.00000 0.00003 0.00003 -3.12587 D33 -3.12943 0.00000 0.00000 -0.00002 -0.00002 -3.12944 D34 0.00449 0.00000 0.00000 -0.00002 -0.00002 0.00448 D35 0.69731 0.00000 0.00000 0.00012 0.00012 0.69743 D36 2.87507 0.00000 0.00000 0.00015 0.00015 2.87521 D37 -1.78160 0.00000 0.00000 0.00003 0.00003 -1.78158 D38 -2.34460 0.00000 0.00000 0.00004 0.00004 -2.34456 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002088 0.001800 NO RMS Displacement 0.000427 0.001200 YES Predicted change in Energy=-1.324602D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.557175 -1.161623 -0.211190 2 6 0 1.469348 -1.392588 0.561261 3 6 0 0.531137 -0.325829 0.900499 4 6 0 0.804319 1.007925 0.372309 5 6 0 1.977442 1.182991 -0.478402 6 6 0 2.820198 0.158365 -0.746901 7 1 0 -1.203913 0.138778 2.104757 8 1 0 3.261213 -1.956907 -0.456545 9 1 0 1.256343 -2.384507 0.958695 10 6 0 -0.637136 -0.611242 1.565601 11 6 0 -0.087738 2.031266 0.544600 12 1 0 2.151570 2.181167 -0.881187 13 1 0 3.703258 0.288509 -1.368685 14 1 0 -0.016530 2.958862 -0.010371 15 16 0 -2.023809 -0.270418 -0.268546 16 8 0 -1.725637 1.141431 -0.428620 17 8 0 -1.775433 -1.373096 -1.137762 18 1 0 -0.844892 2.051506 1.320831 19 1 0 -0.868881 -1.617771 1.890323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354028 0.000000 3 C 2.457484 1.460580 0.000000 4 C 2.849546 2.498085 1.460313 0.000000 5 C 2.429960 2.823591 2.503937 1.459648 0.000000 6 C 1.448633 2.437528 2.861498 2.457265 1.353584 7 H 4.604393 3.445836 2.162521 2.791019 4.228961 8 H 1.090113 2.136625 3.457643 3.938725 3.392272 9 H 2.134535 1.089600 2.183453 3.472286 3.913090 10 C 3.696421 2.460991 1.374294 2.474559 3.772697 11 C 4.214418 3.761325 2.462837 1.368458 2.455824 12 H 3.433315 3.913797 3.476383 2.182392 1.090372 13 H 2.180868 3.397224 3.948285 3.457234 2.138023 14 H 4.862374 4.633542 3.452364 2.150905 2.710847 15 S 4.667220 3.761647 2.810247 3.169095 4.262211 16 O 4.867628 4.196313 3.002072 2.657063 3.703646 17 O 4.435622 3.662739 3.251390 3.821609 4.588290 18 H 4.923955 4.218345 2.778823 2.169943 3.457907 19 H 4.045032 2.698968 2.146839 3.463848 4.642917 6 7 8 9 10 6 C 0.000000 7 H 4.932120 0.000000 8 H 2.180179 5.557833 0.000000 9 H 3.438154 3.705845 2.491033 0.000000 10 C 4.230027 1.083723 4.593148 2.664220 0.000000 11 C 3.692130 2.694707 5.303140 4.634338 2.885677 12 H 2.134672 4.934215 4.305263 5.003197 4.643405 13 H 1.087817 6.013946 2.463595 4.306867 5.315883 14 H 4.053676 3.719747 5.925154 5.577714 3.951517 15 S 4.886418 2.544060 5.550770 4.090830 2.324461 16 O 4.661795 2.774077 5.871043 4.821730 2.869427 17 O 4.859832 3.623028 5.115925 3.822270 3.030563 18 H 4.614367 2.098085 6.007207 4.921843 2.682033 19 H 4.870207 1.801025 4.762402 2.443848 1.082704 11 12 13 14 15 11 C 0.000000 12 H 2.658917 0.000000 13 H 4.590154 2.495505 0.000000 14 H 1.083281 2.462476 4.776256 0.000000 15 S 3.115658 4.880511 5.858498 3.811046 0.000000 16 O 2.102778 4.039629 5.575311 2.529631 1.451842 17 O 4.155519 5.302826 5.729774 4.809429 1.425878 18 H 1.084540 3.720817 5.570217 1.811513 3.050786 19 H 3.966942 5.588946 5.929544 5.028390 2.794627 16 17 18 19 16 O 0.000000 17 O 2.613084 0.000000 18 H 2.159752 4.317231 0.000000 19 H 3.704689 3.170332 3.713285 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.515552 -1.171131 -0.230835 2 6 0 1.427516 -1.402025 0.541343 3 6 0 0.489333 -0.335188 0.880409 4 6 0 0.762778 0.998565 0.352354 5 6 0 1.936123 1.173556 -0.498065 6 6 0 2.778839 0.148858 -0.766414 7 1 0 -1.245960 0.129533 2.084274 8 1 0 3.219568 -1.966475 -0.476061 9 1 0 1.214315 -2.393944 0.938674 10 6 0 -0.679130 -0.620517 1.545216 11 6 0 -0.129216 2.021988 0.524484 12 1 0 2.110450 2.171735 -0.900756 13 1 0 3.662062 0.278944 -1.387979 14 1 0 -0.057780 2.949605 -0.030422 15 16 0 -2.065326 -0.279456 -0.289248 16 8 0 -1.766972 1.132370 -0.449176 17 8 0 -1.816853 -1.382115 -1.158461 18 1 0 -0.886555 2.042265 1.300534 19 1 0 -0.911055 -1.627039 1.869830 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6579231 0.8108988 0.6888837 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0759091406 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\Xylene-SO2 product 2\ksg115 xylene-so2 endo ts pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 0.000062 0.000037 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540816186259E-02 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 0.9998 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 0.000010743 0.000015851 -0.000016039 2 6 -0.000020605 0.000013738 0.000017825 3 6 0.000110405 0.000027933 -0.000053555 4 6 0.000034937 -0.000063015 -0.000002591 5 6 -0.000014185 0.000007757 0.000014890 6 6 0.000004821 -0.000020321 0.000005485 7 1 0.000024792 0.000011963 0.000061482 8 1 0.000000657 -0.000000341 0.000000655 9 1 0.000000529 -0.000000250 0.000001333 10 6 -0.000101772 -0.000011423 0.000011672 11 6 -0.000077653 0.000005885 -0.000028322 12 1 -0.000000884 -0.000000417 -0.000001286 13 1 -0.000000303 -0.000000029 -0.000000785 14 1 0.000004603 0.000003457 0.000001487 15 16 -0.000043266 -0.000046633 -0.000014064 16 8 0.000047173 0.000094606 0.000007723 17 8 0.000003248 -0.000027449 -0.000035350 18 1 0.000003303 0.000001590 0.000007578 19 1 0.000013457 -0.000012900 0.000021862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110405 RMS 0.000033508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000109353 RMS 0.000035604 Search for a local minimum. Step number 2 out of a maximum of 97 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 DE= 9.03D-08 DEPred=-1.32D-08 R=-6.81D+00 Trust test=-6.81D+00 RLast= 1.01D-03 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.01231 0.01300 0.01584 0.01719 0.01842 Eigenvalues --- 0.01934 0.02027 0.02086 0.02188 0.02392 Eigenvalues --- 0.02429 0.02506 0.02846 0.03062 0.04579 Eigenvalues --- 0.05710 0.07064 0.12516 0.15885 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19309 0.21355 0.21998 0.22422 0.24356 Eigenvalues --- 0.24718 0.24846 0.25000 0.33951 0.34770 Eigenvalues --- 0.34800 0.34859 0.35066 0.35288 0.35458 Eigenvalues --- 0.35548 0.35601 0.35669 0.36943 0.37993 Eigenvalues --- 0.50160 0.51274 0.51753 0.53407 0.95122 Eigenvalues --- 1.07569 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-4.23433630D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.08501 0.91499 Iteration 1 RMS(Cart)= 0.00038763 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55874 0.00001 0.00000 0.00000 0.00000 2.55874 R2 2.73752 -0.00002 0.00000 0.00000 0.00000 2.73752 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06002 R4 2.76010 -0.00002 0.00000 0.00000 0.00000 2.76009 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75959 -0.00001 0.00001 -0.00002 0.00000 2.75959 R7 2.59704 0.00010 0.00000 0.00001 0.00002 2.59706 R8 2.75834 -0.00001 0.00000 -0.00001 0.00000 2.75833 R9 2.58601 0.00006 0.00000 0.00001 0.00001 2.58602 R10 2.55790 0.00001 0.00000 0.00000 0.00000 2.55790 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04794 0.00003 0.00000 0.00000 0.00001 2.04795 R14 2.04601 0.00002 0.00000 0.00000 0.00000 2.04602 R15 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R16 3.97367 -0.00002 0.00013 -0.00018 -0.00005 3.97362 R17 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R18 2.74358 0.00007 0.00000 0.00001 0.00001 2.74359 R19 2.69452 0.00004 0.00000 0.00000 0.00000 2.69452 R20 4.08134 0.00002 0.00013 -0.00001 0.00012 4.08146 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05360 0.00000 0.00000 0.00000 0.00000 2.05360 A4 2.12232 0.00000 0.00000 0.00000 0.00000 2.12232 A5 2.11815 0.00000 0.00000 0.00000 0.00000 2.11814 A6 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 A7 2.05205 0.00000 0.00000 0.00000 0.00000 2.05206 A8 2.10224 -0.00001 -0.00001 0.00001 0.00000 2.10225 A9 2.12205 0.00002 0.00003 -0.00002 0.00001 2.12206 A10 2.06088 0.00000 0.00000 0.00001 0.00000 2.06088 A11 2.11240 0.00003 0.00004 -0.00002 0.00001 2.11242 A12 2.10319 -0.00003 -0.00002 0.00001 -0.00001 2.10318 A13 2.12376 0.00000 0.00001 -0.00001 0.00000 2.12376 A14 2.04142 0.00000 0.00000 0.00000 0.00000 2.04142 A15 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.14317 -0.00002 -0.00001 -0.00002 -0.00003 2.14314 A20 2.11785 -0.00001 0.00000 -0.00002 -0.00002 2.11782 A21 1.96301 0.00000 0.00000 -0.00002 -0.00002 1.96299 A22 2.13292 0.00001 -0.00001 0.00001 0.00000 2.13292 A23 1.70423 0.00010 0.00006 -0.00002 0.00004 1.70427 A24 2.16417 -0.00003 -0.00001 -0.00002 -0.00003 2.16414 A25 1.74817 -0.00010 -0.00012 0.00006 -0.00007 1.74811 A26 1.97859 0.00002 0.00002 0.00000 0.00002 1.97860 A27 2.27712 -0.00002 0.00000 0.00000 -0.00001 2.27712 A28 2.11818 0.00010 0.00006 -0.00005 0.00000 2.11819 A29 1.98692 0.00008 0.00010 0.00000 0.00009 1.98701 D1 -0.01475 0.00001 0.00002 0.00000 0.00002 -0.01472 D2 3.12831 0.00002 0.00008 -0.00001 0.00008 3.12839 D3 3.13230 0.00000 -0.00003 0.00000 -0.00003 3.13228 D4 -0.00782 0.00001 0.00003 0.00000 0.00003 -0.00780 D5 0.00160 -0.00001 -0.00006 0.00001 -0.00005 0.00155 D6 -3.13262 -0.00001 -0.00006 0.00002 -0.00004 -3.13266 D7 3.13794 0.00000 -0.00001 0.00001 0.00000 3.13794 D8 0.00372 0.00000 -0.00001 0.00002 0.00001 0.00373 D9 0.00297 0.00001 0.00009 -0.00001 0.00008 0.00305 D10 3.02114 0.00004 0.00027 -0.00003 0.00024 3.02138 D11 -3.14003 0.00000 0.00004 -0.00001 0.00003 -3.14000 D12 -0.12186 0.00003 0.00021 -0.00003 0.00018 -0.12167 D13 0.02059 -0.00002 -0.00018 0.00002 -0.00015 0.02044 D14 3.03849 -0.00001 -0.00010 0.00001 -0.00009 3.03840 D15 -2.99610 -0.00005 -0.00035 0.00004 -0.00031 -2.99640 D16 0.02181 -0.00004 -0.00027 0.00003 -0.00025 0.02156 D17 2.79866 -0.00007 -0.00012 -0.00013 -0.00025 2.79841 D18 0.04727 0.00000 -0.00010 0.00007 -0.00003 0.04724 D19 -0.47139 -0.00004 0.00006 -0.00015 -0.00009 -0.47147 D20 3.06041 0.00004 0.00008 0.00005 0.00013 3.06054 D21 -0.03429 0.00002 0.00015 -0.00002 0.00013 -0.03416 D22 3.11809 0.00001 0.00011 -0.00003 0.00007 3.11816 D23 -3.05287 0.00001 0.00007 0.00000 0.00007 -3.05281 D24 0.09950 0.00000 0.00002 -0.00001 0.00001 0.09951 D25 -2.90546 -0.00006 -0.00019 -0.00004 -0.00023 -2.90568 D26 -1.03525 -0.00011 -0.00031 0.00003 -0.00028 -1.03553 D27 0.37636 -0.00002 -0.00026 0.00011 -0.00015 0.37621 D28 0.10946 -0.00004 -0.00011 -0.00005 -0.00016 0.10930 D29 1.97967 -0.00009 -0.00023 0.00001 -0.00021 1.97945 D30 -2.89191 -0.00001 -0.00018 0.00009 -0.00008 -2.89199 D31 0.02340 -0.00001 -0.00003 0.00000 -0.00003 0.02337 D32 -3.12587 -0.00001 -0.00003 -0.00001 -0.00004 -3.12591 D33 -3.12944 0.00001 0.00001 0.00002 0.00003 -3.12941 D34 0.00448 0.00000 0.00002 0.00000 0.00002 0.00449 D35 0.69743 -0.00003 -0.00011 -0.00012 -0.00023 0.69720 D36 2.87521 -0.00002 -0.00013 -0.00010 -0.00023 2.87498 D37 -1.78158 0.00000 -0.00002 0.00002 0.00000 -1.78158 D38 -2.34456 -0.00002 -0.00004 0.00001 -0.00003 -2.34459 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.001985 0.001800 NO RMS Displacement 0.000388 0.001200 YES Predicted change in Energy=-1.879847D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.557074 -1.161669 -0.211217 2 6 0 1.469311 -1.392621 0.561331 3 6 0 0.531139 -0.325855 0.900642 4 6 0 0.804228 1.007871 0.372337 5 6 0 1.977331 1.182945 -0.478396 6 6 0 2.820075 0.158318 -0.746936 7 1 0 -1.203493 0.138842 2.105461 8 1 0 3.261098 -1.956955 -0.456606 9 1 0 1.256361 -2.384525 0.958831 10 6 0 -0.636957 -0.611216 1.566096 11 6 0 -0.087856 2.031200 0.544600 12 1 0 2.151428 2.181115 -0.881209 13 1 0 3.703102 0.288460 -1.368766 14 1 0 -0.016593 2.958834 -0.010300 15 16 0 -2.023728 -0.270370 -0.269274 16 8 0 -1.725640 1.141548 -0.428923 17 8 0 -1.775245 -1.372773 -1.138813 18 1 0 -0.845040 2.051388 1.320803 19 1 0 -0.868562 -1.617717 1.891007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354029 0.000000 3 C 2.457484 1.460578 0.000000 4 C 2.849545 2.498082 1.460311 0.000000 5 C 2.429959 2.823589 2.503936 1.459647 0.000000 6 C 1.448631 2.437527 2.861497 2.457265 1.353584 7 H 4.604366 3.445809 2.162517 2.791034 4.228961 8 H 1.090113 2.136626 3.457642 3.938724 3.392271 9 H 2.134536 1.089601 2.183451 3.472283 3.913089 10 C 3.696441 2.460999 1.374304 2.474574 3.772727 11 C 4.214418 3.761329 2.462849 1.368463 2.455821 12 H 3.433313 3.913795 3.476381 2.182390 1.090372 13 H 2.180866 3.397224 3.948284 3.457234 2.138024 14 H 4.862373 4.633555 3.452392 2.150911 2.710836 15 S 4.667068 3.761738 2.810539 3.169054 4.261964 16 O 4.867632 4.196466 3.002344 2.657088 3.703533 17 O 4.435536 3.663063 3.251896 3.821612 4.587992 18 H 4.923941 4.218319 2.778792 2.169931 3.457903 19 H 4.045035 2.698955 2.146834 3.463856 4.642940 6 7 8 9 10 6 C 0.000000 7 H 4.932103 0.000000 8 H 2.180177 5.557798 0.000000 9 H 3.438153 3.705809 2.491034 0.000000 10 C 4.230056 1.083727 4.593166 2.664217 0.000000 11 C 3.692129 2.694800 5.303139 4.634343 2.885711 12 H 2.134672 4.934224 4.305262 5.003195 4.643437 13 H 1.087817 6.013927 2.463594 4.306867 5.315915 14 H 4.053666 3.719883 5.925152 5.577734 3.951599 15 S 4.886140 2.545508 5.550590 4.091073 2.325488 16 O 4.661695 2.775096 5.871034 4.821968 2.870106 17 O 4.859504 3.624527 5.115802 3.822877 3.031864 18 H 4.614361 2.098096 6.007193 4.921812 2.681963 19 H 4.870225 1.801019 4.762401 2.443817 1.082706 11 12 13 14 15 11 C 0.000000 12 H 2.658909 0.000000 13 H 4.590150 2.495505 0.000000 14 H 1.083281 2.462447 4.776239 0.000000 15 S 3.115641 4.880182 5.858136 3.810960 0.000000 16 O 2.102752 4.039421 5.575151 2.529549 1.451846 17 O 4.155501 5.302380 5.729299 4.809284 1.425879 18 H 1.084540 3.720821 5.570215 1.811524 3.050936 19 H 3.966977 5.588976 5.929566 5.028483 2.795813 16 17 18 19 16 O 0.000000 17 O 2.613085 0.000000 18 H 2.159816 4.317391 0.000000 19 H 3.705428 3.172047 3.713222 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.515515 -1.170947 -0.231213 2 6 0 1.427754 -1.401904 0.541334 3 6 0 0.489577 -0.335143 0.880646 4 6 0 0.762659 0.998584 0.352340 5 6 0 1.935761 1.173664 -0.498393 6 6 0 2.778511 0.149042 -0.766932 7 1 0 -1.245057 0.129545 2.085464 8 1 0 3.219544 -1.966229 -0.476603 9 1 0 1.214809 -2.393810 0.938835 10 6 0 -0.678518 -0.620510 1.546100 11 6 0 -0.129430 2.021909 0.524604 12 1 0 2.109853 2.171835 -0.901205 13 1 0 3.661537 0.279188 -1.388763 14 1 0 -0.058172 2.949543 -0.030297 15 16 0 -2.065291 -0.279671 -0.289271 16 8 0 -1.767210 1.132248 -0.448919 17 8 0 -1.816802 -1.382072 -1.158809 18 1 0 -0.886615 2.042093 1.300806 19 1 0 -0.910118 -1.627012 1.871011 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575686 0.8108559 0.6889397 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0690442737 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\Xylene-SO2 product 2\ksg115 xylene-so2 endo ts pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 -0.000063 -0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540825885582E-02 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9998 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 0.000003988 0.000005512 -0.000004492 2 6 -0.000007026 0.000003662 0.000005351 3 6 0.000033558 0.000008737 -0.000012033 4 6 0.000016614 -0.000021284 -0.000001477 5 6 -0.000006662 0.000002841 0.000004136 6 6 0.000001576 -0.000007377 0.000001176 7 1 0.000000201 0.000001317 0.000005691 8 1 0.000000007 -0.000000105 0.000000227 9 1 0.000000239 0.000000065 -0.000000139 10 6 -0.000022787 -0.000004392 -0.000002944 11 6 -0.000033711 0.000000706 -0.000013131 12 1 0.000000027 -0.000000274 -0.000000069 13 1 -0.000000124 0.000000136 0.000000012 14 1 0.000002350 0.000000857 0.000000968 15 16 -0.000016734 -0.000016942 0.000011053 16 8 0.000023264 0.000034490 0.000005034 17 8 0.000004838 -0.000006250 -0.000005050 18 1 0.000000255 0.000000780 0.000002821 19 1 0.000000129 -0.000002478 0.000002867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034490 RMS 0.000010937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000025656 RMS 0.000005907 Search for a local minimum. Step number 3 out of a maximum of 97 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 3 DE= -9.70D-08 DEPred=-1.88D-07 R= 5.16D-01 Trust test= 5.16D-01 RLast= 8.87D-04 DXMaxT set to 1.50D-01 ITU= 0 -1 0 Eigenvalues --- 0.01232 0.01300 0.01584 0.01719 0.01842 Eigenvalues --- 0.01934 0.02027 0.02086 0.02188 0.02392 Eigenvalues --- 0.02429 0.02506 0.02846 0.03062 0.04579 Eigenvalues --- 0.05710 0.07064 0.12516 0.15885 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19309 0.21355 0.21998 0.22422 0.24356 Eigenvalues --- 0.24718 0.24847 0.25000 0.33951 0.34770 Eigenvalues --- 0.34800 0.34859 0.35066 0.35288 0.35458 Eigenvalues --- 0.35548 0.35601 0.35669 0.36943 0.37993 Eigenvalues --- 0.50160 0.51274 0.51753 0.53407 0.95122 Eigenvalues --- 1.07569 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.12157 0.07609 0.80235 Iteration 1 RMS(Cart)= 0.00003593 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55874 0.00000 0.00000 0.00000 0.00000 2.55875 R2 2.73752 -0.00001 0.00000 0.00000 0.00000 2.73751 R3 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R4 2.76009 -0.00001 0.00000 -0.00001 0.00000 2.76009 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75959 -0.00001 0.00001 -0.00002 0.00000 2.75958 R7 2.59706 0.00002 -0.00001 0.00002 0.00001 2.59706 R8 2.75833 0.00000 0.00001 -0.00001 0.00000 2.75833 R9 2.58602 0.00002 -0.00001 0.00001 0.00001 2.58603 R10 2.55790 0.00000 0.00000 0.00000 0.00000 2.55790 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R14 2.04602 0.00000 0.00000 0.00000 0.00000 2.04602 R15 2.04710 0.00000 0.00000 0.00000 0.00000 2.04711 R16 3.97362 -0.00001 0.00016 -0.00019 -0.00003 3.97360 R17 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R18 2.74359 0.00003 -0.00001 0.00001 0.00000 2.74359 R19 2.69452 0.00001 0.00000 0.00000 0.00000 2.69452 R20 4.08146 -0.00001 0.00001 -0.00001 -0.00001 4.08146 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05360 0.00000 0.00000 0.00000 0.00000 2.05360 A4 2.12232 0.00000 0.00000 0.00000 0.00000 2.12232 A5 2.11814 0.00000 0.00000 0.00000 0.00000 2.11814 A6 2.04272 0.00000 0.00000 0.00000 0.00000 2.04272 A7 2.05206 0.00000 0.00000 0.00000 0.00000 2.05206 A8 2.10225 0.00000 -0.00001 0.00001 0.00000 2.10225 A9 2.12206 0.00000 0.00001 -0.00001 0.00000 2.12206 A10 2.06088 0.00000 -0.00001 0.00001 0.00000 2.06088 A11 2.11242 0.00001 0.00002 -0.00002 0.00000 2.11242 A12 2.10318 -0.00001 -0.00001 0.00001 0.00000 2.10318 A13 2.12376 0.00000 0.00000 0.00000 0.00000 2.12376 A14 2.04142 0.00000 0.00000 0.00000 0.00000 2.04142 A15 2.11796 0.00000 0.00000 0.00000 0.00000 2.11795 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.14314 0.00000 0.00002 -0.00002 0.00000 2.14314 A20 2.11782 0.00000 0.00002 -0.00002 0.00000 2.11782 A21 1.96299 0.00000 0.00002 -0.00002 0.00000 1.96299 A22 2.13292 -0.00001 -0.00001 0.00000 -0.00001 2.13292 A23 1.70427 0.00001 0.00001 0.00000 0.00001 1.70428 A24 2.16414 0.00000 0.00002 -0.00002 0.00001 2.16414 A25 1.74811 0.00000 -0.00005 0.00005 0.00000 1.74811 A26 1.97860 0.00000 0.00000 -0.00001 0.00000 1.97860 A27 2.27712 0.00000 0.00000 -0.00001 0.00000 2.27711 A28 2.11819 0.00001 0.00004 -0.00003 0.00001 2.11820 A29 1.98701 0.00000 0.00000 -0.00002 -0.00002 1.98699 D1 -0.01472 0.00000 0.00000 0.00000 0.00000 -0.01472 D2 3.12839 0.00000 0.00000 -0.00001 0.00000 3.12839 D3 3.13228 0.00000 0.00000 0.00000 0.00000 3.13228 D4 -0.00780 0.00000 0.00000 0.00000 0.00000 -0.00780 D5 0.00155 0.00000 -0.00001 0.00001 0.00000 0.00155 D6 -3.13266 0.00000 -0.00002 0.00002 0.00000 -3.13266 D7 3.13794 0.00000 0.00000 0.00001 0.00000 3.13794 D8 0.00373 0.00000 -0.00002 0.00002 0.00000 0.00373 D9 0.00305 0.00000 0.00001 -0.00001 0.00000 0.00305 D10 3.02138 0.00000 0.00003 -0.00004 -0.00001 3.02137 D11 -3.14000 0.00000 0.00001 -0.00001 0.00000 -3.14000 D12 -0.12167 0.00000 0.00003 -0.00003 -0.00001 -0.12168 D13 0.02044 0.00000 -0.00002 0.00002 0.00000 0.02044 D14 3.03840 0.00000 -0.00001 0.00002 0.00001 3.03841 D15 -2.99640 0.00000 -0.00004 0.00005 0.00001 -2.99639 D16 0.02156 0.00000 -0.00002 0.00004 0.00002 0.02158 D17 2.79841 0.00000 0.00011 -0.00013 -0.00002 2.79839 D18 0.04724 0.00000 -0.00006 0.00007 0.00001 0.04725 D19 -0.47147 0.00000 0.00013 -0.00015 -0.00002 -0.47150 D20 3.06054 0.00000 -0.00005 0.00005 0.00000 3.06055 D21 -0.03416 0.00000 0.00002 -0.00002 0.00000 -0.03416 D22 3.11816 0.00000 0.00003 -0.00003 0.00000 3.11816 D23 -3.05281 0.00000 0.00000 -0.00001 -0.00001 -3.05282 D24 0.09951 0.00000 0.00001 -0.00002 -0.00001 0.09950 D25 -2.90568 0.00000 0.00003 -0.00005 -0.00001 -2.90570 D26 -1.03553 0.00000 -0.00002 0.00002 -0.00001 -1.03553 D27 0.37621 0.00001 -0.00010 0.00011 0.00001 0.37622 D28 0.10930 0.00000 0.00005 -0.00005 0.00000 0.10929 D29 1.97945 0.00000 -0.00001 0.00001 0.00000 1.97946 D30 -2.89199 0.00001 -0.00008 0.00010 0.00002 -2.89197 D31 0.02337 0.00000 0.00000 0.00000 0.00000 0.02337 D32 -3.12591 0.00000 0.00001 -0.00001 0.00000 -3.12590 D33 -3.12941 0.00000 -0.00001 0.00001 0.00000 -3.12941 D34 0.00449 0.00000 0.00000 0.00000 0.00000 0.00449 D35 0.69720 0.00001 0.00011 -0.00004 0.00006 0.69726 D36 2.87498 0.00001 0.00009 -0.00002 0.00006 2.87504 D37 -1.78158 0.00000 -0.00002 0.00003 0.00000 -1.78157 D38 -2.34459 0.00000 0.00000 0.00002 0.00001 -2.34458 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000175 0.001800 YES RMS Displacement 0.000036 0.001200 YES Predicted change in Energy=-2.599208D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4596 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3685 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0837 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0827 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,16) 2.1028 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0845 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4518 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4259 -DE/DX = 0.0 ! ! R20 R(16,18) 2.1598 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8149 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.522 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6624 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6001 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3608 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0391 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5741 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4499 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5852 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0796 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0325 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5035 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6827 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9645 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3499 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2218 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.8903 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8864 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.7931 -DE/DX = 0.0 ! ! A20 A(3,10,19) 121.3423 -DE/DX = 0.0 ! ! A21 A(7,10,19) 112.4711 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.2074 -DE/DX = 0.0 ! ! A23 A(4,11,16) 97.6474 -DE/DX = 0.0 ! ! A24 A(4,11,18) 123.996 -DE/DX = 0.0 ! ! A25 A(14,11,16) 100.1591 -DE/DX = 0.0 ! ! A26 A(14,11,18) 113.3657 -DE/DX = 0.0 ! ! A27 A(16,15,17) 130.4691 -DE/DX = 0.0 ! ! A28 A(11,16,15) 121.3631 -DE/DX = 0.0 ! ! A29 A(15,16,18) 113.8473 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.8435 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.2436 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.4662 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.4467 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0885 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.4884 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7905 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2135 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.1748 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.1121 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.9087 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -6.9714 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.1709 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 174.0877 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -171.6813 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 1.2355 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 160.3372 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) 2.7069 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -27.0135 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 175.3562 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.957 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.6574 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.9129 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 5.7016 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.4835 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) -59.3314 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 21.5553 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 6.2623 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) 113.4144 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -165.699 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.3392 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -179.1012 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.3021 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.2575 -DE/DX = 0.0 ! ! D35 D(4,11,16,15) 39.9465 -DE/DX = 0.0 ! ! D36 D(14,11,16,15) 164.7242 -DE/DX = 0.0 ! ! D37 D(17,15,16,11) -102.0768 -DE/DX = 0.0 ! ! D38 D(17,15,16,18) -134.3353 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.557074 -1.161669 -0.211217 2 6 0 1.469311 -1.392621 0.561331 3 6 0 0.531139 -0.325855 0.900642 4 6 0 0.804228 1.007871 0.372337 5 6 0 1.977331 1.182945 -0.478396 6 6 0 2.820075 0.158318 -0.746936 7 1 0 -1.203493 0.138842 2.105461 8 1 0 3.261098 -1.956955 -0.456606 9 1 0 1.256361 -2.384525 0.958831 10 6 0 -0.636957 -0.611216 1.566096 11 6 0 -0.087856 2.031200 0.544600 12 1 0 2.151428 2.181115 -0.881209 13 1 0 3.703102 0.288460 -1.368766 14 1 0 -0.016593 2.958834 -0.010300 15 16 0 -2.023728 -0.270370 -0.269274 16 8 0 -1.725640 1.141548 -0.428923 17 8 0 -1.775245 -1.372773 -1.138813 18 1 0 -0.845040 2.051388 1.320803 19 1 0 -0.868562 -1.617717 1.891007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354029 0.000000 3 C 2.457484 1.460578 0.000000 4 C 2.849545 2.498082 1.460311 0.000000 5 C 2.429959 2.823589 2.503936 1.459647 0.000000 6 C 1.448631 2.437527 2.861497 2.457265 1.353584 7 H 4.604366 3.445809 2.162517 2.791034 4.228961 8 H 1.090113 2.136626 3.457642 3.938724 3.392271 9 H 2.134536 1.089601 2.183451 3.472283 3.913089 10 C 3.696441 2.460999 1.374304 2.474574 3.772727 11 C 4.214418 3.761329 2.462849 1.368463 2.455821 12 H 3.433313 3.913795 3.476381 2.182390 1.090372 13 H 2.180866 3.397224 3.948284 3.457234 2.138024 14 H 4.862373 4.633555 3.452392 2.150911 2.710836 15 S 4.667068 3.761738 2.810539 3.169054 4.261964 16 O 4.867632 4.196466 3.002344 2.657088 3.703533 17 O 4.435536 3.663063 3.251896 3.821612 4.587992 18 H 4.923941 4.218319 2.778792 2.169931 3.457903 19 H 4.045035 2.698955 2.146834 3.463856 4.642940 6 7 8 9 10 6 C 0.000000 7 H 4.932103 0.000000 8 H 2.180177 5.557798 0.000000 9 H 3.438153 3.705809 2.491034 0.000000 10 C 4.230056 1.083727 4.593166 2.664217 0.000000 11 C 3.692129 2.694800 5.303139 4.634343 2.885711 12 H 2.134672 4.934224 4.305262 5.003195 4.643437 13 H 1.087817 6.013927 2.463594 4.306867 5.315915 14 H 4.053666 3.719883 5.925152 5.577734 3.951599 15 S 4.886140 2.545508 5.550590 4.091073 2.325488 16 O 4.661695 2.775096 5.871034 4.821968 2.870106 17 O 4.859504 3.624527 5.115802 3.822877 3.031864 18 H 4.614361 2.098096 6.007193 4.921812 2.681963 19 H 4.870225 1.801019 4.762401 2.443817 1.082706 11 12 13 14 15 11 C 0.000000 12 H 2.658909 0.000000 13 H 4.590150 2.495505 0.000000 14 H 1.083281 2.462447 4.776239 0.000000 15 S 3.115641 4.880182 5.858136 3.810960 0.000000 16 O 2.102752 4.039421 5.575151 2.529549 1.451846 17 O 4.155501 5.302380 5.729299 4.809284 1.425879 18 H 1.084540 3.720821 5.570215 1.811524 3.050936 19 H 3.966977 5.588976 5.929566 5.028483 2.795813 16 17 18 19 16 O 0.000000 17 O 2.613085 0.000000 18 H 2.159816 4.317391 0.000000 19 H 3.705428 3.172047 3.713222 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.515515 -1.170947 -0.231213 2 6 0 1.427754 -1.401904 0.541334 3 6 0 0.489577 -0.335143 0.880646 4 6 0 0.762659 0.998584 0.352340 5 6 0 1.935761 1.173664 -0.498393 6 6 0 2.778511 0.149042 -0.766932 7 1 0 -1.245057 0.129545 2.085464 8 1 0 3.219544 -1.966229 -0.476603 9 1 0 1.214809 -2.393810 0.938835 10 6 0 -0.678518 -0.620510 1.546100 11 6 0 -0.129430 2.021909 0.524604 12 1 0 2.109853 2.171835 -0.901205 13 1 0 3.661537 0.279188 -1.388763 14 1 0 -0.058172 2.949543 -0.030297 15 16 0 -2.065291 -0.279671 -0.289271 16 8 0 -1.767210 1.132248 -0.448919 17 8 0 -1.816802 -1.382072 -1.158809 18 1 0 -0.886615 2.042093 1.300806 19 1 0 -0.910118 -1.627012 1.871011 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575686 0.8108559 0.6889397 ********************************************************************** 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 -- -1.16686 -1.09744 -1.08152 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84633 -0.77304 -0.74640 -0.71335 Alpha occ. eigenvalues -- -0.63301 -0.61061 -0.59127 -0.56411 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52715 -0.51715 -0.51030 -0.49623 Alpha occ. eigenvalues -- -0.47866 -0.45413 -0.43960 -0.43349 -0.42442 Alpha occ. eigenvalues -- -0.39986 -0.37827 -0.34187 -0.31061 Alpha virt. eigenvalues -- -0.03547 -0.00812 0.02267 0.03183 0.04513 Alpha virt. eigenvalues -- 0.09321 0.10420 0.14092 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18168 0.18730 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20816 0.21282 0.21434 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22497 0.22676 0.23312 0.28457 0.29401 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33598 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16686 -1.09744 -1.08152 -1.01590 -0.98977 1 1 C 1S 0.01747 0.28022 -0.16929 0.37491 -0.15798 2 1PX -0.00949 -0.07615 0.03870 -0.01536 0.08769 3 1PY 0.00542 0.07249 -0.03899 0.06649 0.07888 4 1PZ 0.00376 0.03008 -0.01484 -0.00704 -0.07868 5 2 C 1S 0.03683 0.30302 -0.16223 0.15000 -0.36707 6 1PX -0.01455 0.00724 -0.01904 0.15422 0.04002 7 1PY 0.01572 0.10461 -0.04552 -0.00651 -0.01963 8 1PZ 0.00064 -0.03300 0.02463 -0.09603 -0.01961 9 3 C 1S 0.09735 0.38051 -0.12661 -0.27196 -0.30995 10 1PX -0.03428 0.03687 -0.04715 0.15042 0.04023 11 1PY 0.00678 0.03571 0.01154 -0.08260 0.18563 12 1PZ -0.00918 -0.04393 0.02569 -0.06011 -0.06058 13 4 C 1S 0.06824 0.38387 -0.10952 -0.27886 0.29209 14 1PX -0.02355 0.01062 -0.04873 0.16612 0.03749 15 1PY -0.01773 -0.05941 0.03622 -0.04585 0.19156 16 1PZ 0.00483 -0.00586 0.01388 -0.08309 -0.08855 17 5 C 1S 0.02357 0.30728 -0.15137 0.14490 0.38238 18 1PX -0.01038 -0.03229 -0.00481 0.13180 -0.03106 19 1PY -0.00768 -0.09034 0.05326 -0.10975 0.01349 20 1PZ 0.00675 0.04647 -0.01382 -0.05437 0.01746 21 6 C 1S 0.01507 0.27697 -0.16395 0.36625 0.17671 22 1PX -0.00852 -0.09261 0.04627 -0.03902 -0.04929 23 1PY -0.00031 -0.00294 0.00636 -0.04769 0.13497 24 1PZ 0.00494 0.06169 -0.03268 0.03947 -0.00471 25 7 H 1S 0.04549 0.07305 0.00808 -0.13945 -0.09544 26 8 H 1S 0.00366 0.08045 -0.05198 0.14333 -0.06412 27 9 H 1S 0.01328 0.09189 -0.05030 0.03753 -0.16769 28 10 C 1S 0.09895 0.18263 -0.02655 -0.30868 -0.30687 29 1PX -0.00114 0.08346 -0.03495 -0.07196 -0.09602 30 1PY 0.01572 0.03645 0.01520 -0.05434 0.02753 31 1PZ -0.04590 -0.04853 0.01268 0.04139 0.04127 32 11 C 1S 0.04411 0.20570 -0.00349 -0.33844 0.31401 33 1PX -0.00053 0.05324 -0.03961 -0.04410 0.08910 34 1PY -0.02950 -0.08543 0.00440 0.08564 -0.03169 35 1PZ -0.00117 -0.00995 0.00107 -0.01456 -0.04007 36 12 H 1S 0.00665 0.09598 -0.04537 0.03482 0.17744 37 13 H 1S 0.00300 0.07873 -0.04973 0.13846 0.07086 38 14 H 1S 0.01080 0.06885 -0.00170 -0.11758 0.14626 39 15 S 1S 0.62511 -0.05913 0.05841 0.03926 -0.00587 40 1PX 0.12199 0.02337 0.01397 -0.03446 -0.01739 41 1PY 0.01080 0.16707 0.42125 0.08149 -0.00054 42 1PZ -0.18343 0.09982 0.09840 -0.05426 -0.04745 43 1D 0 -0.02557 -0.00851 -0.03373 -0.01126 -0.00119 44 1D+1 -0.01121 0.00766 0.00703 -0.00485 -0.00460 45 1D-1 0.04962 -0.02975 -0.05370 -0.00611 0.00756 46 1D+2 -0.08188 0.00797 -0.02462 -0.01972 -0.00526 47 1D-2 0.00387 0.01388 0.03385 0.00481 0.00161 48 16 O 1S 0.39510 0.16889 0.59373 0.15462 0.03068 49 1PX -0.02482 0.01496 -0.04284 -0.05877 0.02200 50 1PY -0.23576 -0.03161 -0.17858 -0.06515 0.01468 51 1PZ 0.00747 0.03343 0.04030 -0.03087 0.00264 52 17 O 1S 0.47504 -0.28182 -0.47900 -0.02379 0.05903 53 1PX -0.02956 0.02665 0.03269 -0.00838 -0.00906 54 1PY 0.22479 -0.07528 -0.09055 0.00982 0.01410 55 1PZ 0.14908 -0.05981 -0.10120 -0.01355 -0.00149 56 18 H 1S 0.02622 0.08192 0.01770 -0.15043 0.09584 57 19 H 1S 0.03505 0.05694 -0.01688 -0.10553 -0.14018 6 7 8 9 10 O O O O O Eigenvalues -- -0.90294 -0.84633 -0.77304 -0.74640 -0.71335 1 1 C 1S 0.30188 0.27570 0.10344 -0.14680 0.19180 2 1PX -0.08465 0.16801 0.14116 -0.00149 0.04887 3 1PY 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-0.20568 -0.15398 -0.22696 0.06322 -0.09168 24 1PZ 0.03405 -0.03766 0.02125 -0.05289 0.07413 25 7 H 1S -0.13516 0.20956 -0.07439 -0.10493 0.18001 26 8 H 1S 0.15052 0.18170 0.05572 -0.11083 0.16352 27 9 H 1S 0.11609 -0.07445 -0.25268 0.02462 -0.06668 28 10 C 1S -0.33199 0.31789 -0.16509 -0.09024 0.23976 29 1PX -0.02958 -0.09551 0.07814 0.16675 -0.10609 30 1PY 0.00327 0.02337 0.14302 -0.01677 0.00500 31 1PZ 0.01044 0.05888 -0.08025 -0.02332 0.13815 32 11 C 1S 0.36729 0.27446 -0.14999 0.12082 -0.20908 33 1PX 0.01725 -0.09132 0.02568 -0.14439 0.10417 34 1PY -0.00271 0.05762 -0.17511 0.07434 -0.11820 35 1PZ -0.00293 0.05002 0.04926 0.02348 -0.07160 36 12 H 1S -0.12570 -0.06554 -0.24986 -0.04252 0.05751 37 13 H 1S -0.12725 0.19352 0.05823 0.12454 -0.15389 38 14 H 1S 0.16776 0.13581 -0.17389 0.08567 -0.13449 39 15 S 1S -0.04026 0.03300 -0.00698 -0.41626 -0.31022 40 1PX -0.01675 0.03054 0.00520 0.01561 0.02091 41 1PY 0.00276 -0.03435 0.01494 -0.00276 -0.00062 42 1PZ -0.05385 0.07901 -0.02599 -0.08780 -0.00341 43 1D 0 -0.00180 0.00710 -0.00204 -0.00191 0.00133 44 1D+1 -0.00520 0.00551 -0.00104 -0.00489 0.00107 45 1D-1 0.00822 0.00405 0.00035 0.01273 -0.00115 46 1D+2 -0.00410 0.01052 0.00028 -0.00766 -0.00643 47 1D-2 0.00227 -0.00062 0.00224 0.00005 -0.00124 48 16 O 1S 0.05737 -0.05202 -0.03152 0.41796 0.29735 49 1PX 0.03523 0.04910 -0.00429 0.07433 0.01832 50 1PY 0.03718 0.03397 -0.03245 0.25306 0.15725 51 1PZ 0.00896 0.05787 -0.01114 -0.02185 -0.04156 52 17 O 1S 0.06573 -0.01848 -0.00126 0.40023 0.31375 53 1PX -0.00670 0.00848 0.00029 0.03159 0.03585 54 1PY 0.00566 -0.00715 0.00759 -0.14183 -0.15215 55 1PZ -0.01140 0.02219 -0.01049 -0.13647 -0.11192 56 18 H 1S 0.15465 0.19282 -0.06936 0.12480 -0.16426 57 19 H 1S -0.14841 0.15593 -0.17931 -0.06040 0.15028 11 12 13 14 15 O O O O O Eigenvalues -- -0.63301 -0.61061 -0.59127 -0.56411 -0.54223 1 1 C 1S 0.03727 -0.02565 0.18476 -0.01432 -0.02109 2 1PX 0.25915 -0.12191 0.10274 -0.04051 0.13838 3 1PY -0.22779 -0.24827 -0.12713 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-0.00491 43 1D 0 -0.00268 -0.00280 0.00171 -0.01160 0.01555 44 1D+1 -0.00336 0.00290 -0.00068 -0.01492 0.01175 45 1D-1 -0.01246 0.01549 0.00857 0.01634 0.06067 46 1D+2 -0.00075 0.00395 0.00910 0.03260 -0.01039 47 1D-2 0.00188 0.00698 -0.00373 0.00078 -0.02735 48 16 O 1S -0.01549 -0.02773 0.00329 0.09499 0.27019 49 1PX -0.02265 0.07669 0.04012 0.45793 -0.05685 50 1PY -0.06266 -0.00537 0.04543 0.12533 0.48167 51 1PZ -0.09598 0.13693 0.01597 0.15934 -0.00957 52 17 O 1S -0.00681 0.05622 -0.05060 -0.08528 -0.25804 53 1PX 0.00315 0.04403 0.01654 0.29462 -0.30331 54 1PY 0.02291 -0.05166 0.05081 -0.00587 0.20690 55 1PZ -0.04022 0.00123 0.03783 0.26837 0.35891 56 18 H 1S -0.19353 0.16452 0.10396 -0.08809 0.09200 57 19 H 1S -0.07796 -0.21223 -0.17337 0.02489 0.06893 16 17 18 19 20 O O O O O Eigenvalues -- -0.53458 -0.52715 -0.51715 -0.51030 -0.49623 1 1 C 1S -0.02187 0.03194 0.05401 -0.04944 0.00715 2 1PX 0.17860 -0.23996 -0.09787 -0.13000 0.09947 3 1PY -0.04137 0.11255 0.13239 0.02558 0.33996 4 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-0.01245 0.00825 44 1D+1 0.01742 -0.00050 0.03380 0.02085 -0.01474 45 1D-1 0.01008 0.00270 0.02947 0.00890 0.02582 46 1D+2 -0.04059 0.00252 -0.05450 -0.01559 0.00857 47 1D-2 0.00598 -0.00169 -0.00107 -0.00290 -0.00700 48 16 O 1S -0.08606 0.05095 0.05633 0.05416 0.03582 49 1PX -0.12488 0.02935 -0.23421 -0.11584 0.12711 50 1PY -0.12797 0.06872 0.09108 0.10302 0.05878 51 1PZ 0.40018 -0.05095 0.28490 0.05792 0.02348 52 17 O 1S 0.20942 -0.04088 0.06792 0.02778 -0.06073 53 1PX 0.03647 -0.03004 -0.24958 -0.14144 0.10614 54 1PY -0.37231 0.03606 -0.27028 -0.14078 0.12748 55 1PZ 0.02225 0.05641 0.17371 0.10501 0.08064 56 18 H 1S 0.12415 -0.11249 -0.01179 -0.27503 0.09298 57 19 H 1S 0.00466 0.02795 0.00609 -0.28422 -0.27244 21 22 23 24 25 O O O O O Eigenvalues -- -0.47866 -0.45413 -0.43960 -0.43349 -0.42442 1 1 C 1S -0.00164 0.03049 0.00689 0.01487 0.00818 2 1PX 0.11075 0.28669 -0.07788 0.02813 0.05023 3 1PY -0.03913 -0.07552 -0.01370 0.31424 0.07617 4 1PZ 0.32506 -0.08938 -0.24446 -0.01787 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0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.826399 Mulliken charges: 1 1 C -0.058270 2 C -0.243035 3 C 0.191582 4 C -0.141998 5 C -0.079246 6 C -0.209077 7 H 0.173337 8 H 0.142547 9 H 0.161787 10 C -0.529668 11 C -0.101367 12 H 0.143514 13 H 0.153606 14 H 0.147417 15 S 1.191579 16 O -0.645486 17 O -0.621953 18 H 0.151129 19 H 0.173601 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084277 2 C -0.081248 3 C 0.191582 4 C -0.141998 5 C 0.064268 6 C -0.055471 10 C -0.182730 11 C 0.197180 15 S 1.191579 16 O -0.645486 17 O -0.621953 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4342 Y= 1.3984 Z= 2.4965 Tot= 2.8943 N-N= 3.410690442737D+02 E-N=-6.107180403663D+02 KE=-3.438866509368D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166862 -0.910274 2 O -1.097437 -1.073388 3 O -1.081523 -0.901417 4 O -1.015903 -1.014794 5 O -0.989769 -1.004418 6 O -0.902941 -0.910540 7 O -0.846334 -0.860955 8 O -0.773039 -0.778210 9 O -0.746403 -0.663288 10 O -0.713349 -0.678489 11 O -0.633008 -0.623532 12 O -0.610610 -0.581181 13 O -0.591274 -0.608794 14 O -0.564109 -0.457092 15 O -0.542228 -0.411930 16 O -0.534579 -0.438528 17 O -0.527146 -0.524042 18 O -0.517152 -0.439489 19 O -0.510296 -0.510783 20 O -0.496226 -0.483931 21 O -0.478655 -0.444133 22 O -0.454131 -0.442670 23 O -0.439604 -0.332774 24 O -0.433493 -0.429686 25 O -0.424423 -0.287642 26 O -0.399864 -0.381491 27 O -0.378265 -0.372094 28 O -0.341866 -0.293176 29 O -0.310610 -0.335592 30 V -0.035475 -0.293159 31 V -0.008123 -0.172524 32 V 0.022674 -0.138818 33 V 0.031832 -0.272280 34 V 0.045132 -0.197234 35 V 0.093209 -0.224276 36 V 0.104198 -0.046676 37 V 0.140922 -0.216697 38 V 0.143107 -0.210919 39 V 0.158659 -0.229721 40 V 0.169282 -0.198196 41 V 0.181677 -0.213877 42 V 0.187301 -0.207656 43 V 0.193698 -0.211946 44 V 0.206808 -0.223423 45 V 0.208159 -0.236799 46 V 0.212818 -0.253373 47 V 0.214343 -0.248341 48 V 0.214696 -0.242217 49 V 0.223189 -0.221071 50 V 0.224974 -0.220857 51 V 0.226756 -0.233536 52 V 0.233123 -0.242218 53 V 0.284573 -0.064589 54 V 0.294006 -0.120920 55 V 0.300050 -0.096027 56 V 0.305199 -0.103163 57 V 0.335975 -0.038830 Total kinetic energy from orbitals=-3.438866509368D+01 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RPM6|ZDO|C8H8O2S1|KSG115|19-Dec-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=ful l gfprint||Title Card Required||0,1|C,2.5570735514,-1.161668936,-0.211 2167993|C,1.4693113323,-1.3926205595,0.5613308053|C,0.5311394649,-0.32 58545949,0.9006422977|C,0.8042280905,1.0078708571,0.3723368022|C,1.977 3313989,1.1829448046,-0.4783962107|C,2.8200754577,0.1583181517,-0.7469 356636|H,-1.2034925178,0.138842273,2.1054608855|H,3.2610979992,-1.9569 550403,-0.4566063371|H,1.2563607194,-2.3845253003,0.9588309729|C,-0.63 69573242,-0.6112157609,1.5660963043|C,-0.0878558925,2.0311997296,0.544 6000063|H,2.1514281496,2.1811148951,-0.8812089153|H,3.7031024255,0.288 4602391,-1.3687662508|H,-0.0165930742,2.9588341595,-0.0103002221|S,-2. 0237280796,-0.2703702059,-0.2692744475|O,-1.7256400383,1.1415476802,-0 .4289228104|O,-1.7752450127,-1.3727725131,-1.1388130235|H,-0.845040003 5,2.0513875692,1.3208028249|H,-0.8685621469,-1.6177173482,1.8910069811 ||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0054083|RMSD=5.032e-009|RMS F=1.094e-005|Dipole=0.1708483,0.5501832,0.9822056|PG=C01 [X(C8H8O2S1)] ||@ WHEN YOU REACH FOR THE STARS, YOU MAY NOT QUITE GET ONE, BUT YOU WON'T COME UP WITH A HANDFUL OF MUD, EITHER. -- LEO BURNETT (AD AGENCY HEAD) Job cpu time: 0 days 0 hours 1 minutes 43.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 19 22:50:23 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\Xylene-SO2 product 2\ksg115 xylene-so2 endo ts pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.5570735514,-1.161668936,-0.2112167993 C,0,1.4693113323,-1.3926205595,0.5613308053 C,0,0.5311394649,-0.3258545949,0.9006422977 C,0,0.8042280905,1.0078708571,0.3723368022 C,0,1.9773313989,1.1829448046,-0.4783962107 C,0,2.8200754577,0.1583181517,-0.7469356636 H,0,-1.2034925178,0.138842273,2.1054608855 H,0,3.2610979992,-1.9569550403,-0.4566063371 H,0,1.2563607194,-2.3845253003,0.9588309729 C,0,-0.6369573242,-0.6112157609,1.5660963043 C,0,-0.0878558925,2.0311997296,0.5446000063 H,0,2.1514281496,2.1811148951,-0.8812089153 H,0,3.7031024255,0.2884602391,-1.3687662508 H,0,-0.0165930742,2.9588341595,-0.0103002221 S,0,-2.0237280796,-0.2703702059,-0.2692744475 O,0,-1.7256400383,1.1415476802,-0.4289228104 O,0,-1.7752450127,-1.3727725131,-1.1388130235 H,0,-0.8450400035,2.0513875692,1.3208028249 H,0,-0.8685621469,-1.6177173482,1.8910069811 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4606 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4596 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3685 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3536 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0878 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0837 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0827 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(11,16) 2.1028 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0845 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4518 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4259 calculate D2E/DX2 analytically ! ! R20 R(16,18) 2.1598 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8149 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.522 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6624 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6001 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3608 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0391 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5741 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4499 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.5852 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0796 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.0325 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5035 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6827 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9645 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3499 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2218 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.8903 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8864 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.7931 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 121.3423 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 112.4711 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 122.2074 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 97.6474 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 123.996 calculate D2E/DX2 analytically ! ! A25 A(14,11,16) 100.1591 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 113.3657 calculate D2E/DX2 analytically ! ! A27 A(16,15,17) 130.4691 calculate D2E/DX2 analytically ! ! A28 A(11,16,15) 121.3631 calculate D2E/DX2 analytically ! ! A29 A(15,16,18) 113.8473 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.8435 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.2436 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.4662 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.4467 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0885 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.4884 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7905 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.2135 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.1748 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.1121 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.9087 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -6.9714 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.1709 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 174.0877 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -171.6813 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 1.2355 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 160.3372 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) 2.7069 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -27.0135 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 175.3562 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.957 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.6574 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -174.9129 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 5.7016 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -166.4835 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) -59.3314 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 21.5553 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 6.2623 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,16) 113.4144 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -165.699 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.3392 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -179.1012 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.3021 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.2575 calculate D2E/DX2 analytically ! ! D35 D(4,11,16,15) 39.9465 calculate D2E/DX2 analytically ! ! D36 D(14,11,16,15) 164.7242 calculate D2E/DX2 analytically ! ! D37 D(17,15,16,11) -102.0768 calculate D2E/DX2 analytically ! ! D38 D(17,15,16,18) -134.3353 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.557074 -1.161669 -0.211217 2 6 0 1.469311 -1.392621 0.561331 3 6 0 0.531139 -0.325855 0.900642 4 6 0 0.804228 1.007871 0.372337 5 6 0 1.977331 1.182945 -0.478396 6 6 0 2.820075 0.158318 -0.746936 7 1 0 -1.203493 0.138842 2.105461 8 1 0 3.261098 -1.956955 -0.456606 9 1 0 1.256361 -2.384525 0.958831 10 6 0 -0.636957 -0.611216 1.566096 11 6 0 -0.087856 2.031200 0.544600 12 1 0 2.151428 2.181115 -0.881209 13 1 0 3.703102 0.288460 -1.368766 14 1 0 -0.016593 2.958834 -0.010300 15 16 0 -2.023728 -0.270370 -0.269274 16 8 0 -1.725640 1.141548 -0.428923 17 8 0 -1.775245 -1.372773 -1.138813 18 1 0 -0.845040 2.051388 1.320803 19 1 0 -0.868562 -1.617717 1.891007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354029 0.000000 3 C 2.457484 1.460578 0.000000 4 C 2.849545 2.498082 1.460311 0.000000 5 C 2.429959 2.823589 2.503936 1.459647 0.000000 6 C 1.448631 2.437527 2.861497 2.457265 1.353584 7 H 4.604366 3.445809 2.162517 2.791034 4.228961 8 H 1.090113 2.136626 3.457642 3.938724 3.392271 9 H 2.134536 1.089601 2.183451 3.472283 3.913089 10 C 3.696441 2.460999 1.374304 2.474574 3.772727 11 C 4.214418 3.761329 2.462849 1.368463 2.455821 12 H 3.433313 3.913795 3.476381 2.182390 1.090372 13 H 2.180866 3.397224 3.948284 3.457234 2.138024 14 H 4.862373 4.633555 3.452392 2.150911 2.710836 15 S 4.667068 3.761738 2.810539 3.169054 4.261964 16 O 4.867632 4.196466 3.002344 2.657088 3.703533 17 O 4.435536 3.663063 3.251896 3.821612 4.587992 18 H 4.923941 4.218319 2.778792 2.169931 3.457903 19 H 4.045035 2.698955 2.146834 3.463856 4.642940 6 7 8 9 10 6 C 0.000000 7 H 4.932103 0.000000 8 H 2.180177 5.557798 0.000000 9 H 3.438153 3.705809 2.491034 0.000000 10 C 4.230056 1.083727 4.593166 2.664217 0.000000 11 C 3.692129 2.694800 5.303139 4.634343 2.885711 12 H 2.134672 4.934224 4.305262 5.003195 4.643437 13 H 1.087817 6.013927 2.463594 4.306867 5.315915 14 H 4.053666 3.719883 5.925152 5.577734 3.951599 15 S 4.886140 2.545508 5.550590 4.091073 2.325488 16 O 4.661695 2.775096 5.871034 4.821968 2.870106 17 O 4.859504 3.624527 5.115802 3.822877 3.031864 18 H 4.614361 2.098096 6.007193 4.921812 2.681963 19 H 4.870225 1.801019 4.762401 2.443817 1.082706 11 12 13 14 15 11 C 0.000000 12 H 2.658909 0.000000 13 H 4.590150 2.495505 0.000000 14 H 1.083281 2.462447 4.776239 0.000000 15 S 3.115641 4.880182 5.858136 3.810960 0.000000 16 O 2.102752 4.039421 5.575151 2.529549 1.451846 17 O 4.155501 5.302380 5.729299 4.809284 1.425879 18 H 1.084540 3.720821 5.570215 1.811524 3.050936 19 H 3.966977 5.588976 5.929566 5.028483 2.795813 16 17 18 19 16 O 0.000000 17 O 2.613085 0.000000 18 H 2.159816 4.317391 0.000000 19 H 3.705428 3.172047 3.713222 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.515515 -1.170947 -0.231213 2 6 0 1.427754 -1.401904 0.541334 3 6 0 0.489577 -0.335143 0.880646 4 6 0 0.762659 0.998584 0.352340 5 6 0 1.935761 1.173664 -0.498393 6 6 0 2.778511 0.149042 -0.766932 7 1 0 -1.245057 0.129545 2.085464 8 1 0 3.219544 -1.966229 -0.476603 9 1 0 1.214809 -2.393810 0.938835 10 6 0 -0.678518 -0.620510 1.546100 11 6 0 -0.129430 2.021909 0.524604 12 1 0 2.109853 2.171835 -0.901205 13 1 0 3.661537 0.279188 -1.388763 14 1 0 -0.058172 2.949543 -0.030297 15 16 0 -2.065291 -0.279671 -0.289271 16 8 0 -1.767210 1.132248 -0.448919 17 8 0 -1.816802 -1.382072 -1.158809 18 1 0 -0.886615 2.042093 1.300806 19 1 0 -0.910118 -1.627012 1.871011 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575686 0.8108559 0.6889397 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 4.753635062683 -2.212768370336 -0.436929714365 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.698064595206 -2.649214164434 1.022973683055 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 0.925166426737 -0.633327678510 1.664179477388 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.441216294624 1.887050792008 0.665826776271 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.658058587010 2.217903903464 -0.941825630180 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 5.250623925870 0.281648257062 -1.449291652024 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 -2.352817437112 0.244805431246 3.940956648166 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 6.084056118982 -3.715634524748 -0.900648736648 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 2.295655809536 -4.523644525282 1.774140137461 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -1.282213853178 -1.172593380608 2.921705303783 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -0.244587975996 3.820853513665 0.991357054909 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.987044153654 4.104173685164 -1.703031324750 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 6.919301809695 0.527589664579 -2.624381162933 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -0.109929699428 5.573829223927 -0.057252407961 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 -3.902834072584 -0.528501983439 -0.546642769450 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 -3.339542908385 2.139639014190 -0.848334452720 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -3.433258510799 -2.611738039201 -2.189832539954 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.675458772264 3.858995709671 2.458167805518 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.719873845985 -3.074607963317 3.535697500725 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0690442737 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\Xylene-SO2 product 2\ksg115 xylene-so2 endo ts pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540825885315E-02 A.U. after 2 cycles NFock= 1 Conv=0.67D-09 -V/T= 0.9998 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=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.91D-05 Max=9.22D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.29D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.31D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16686 -1.09744 -1.08152 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84633 -0.77304 -0.74640 -0.71335 Alpha occ. eigenvalues -- -0.63301 -0.61061 -0.59127 -0.56411 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52715 -0.51715 -0.51030 -0.49623 Alpha occ. eigenvalues -- -0.47866 -0.45413 -0.43960 -0.43349 -0.42442 Alpha occ. eigenvalues -- -0.39986 -0.37827 -0.34187 -0.31061 Alpha virt. eigenvalues -- -0.03547 -0.00812 0.02267 0.03183 0.04513 Alpha virt. eigenvalues -- 0.09321 0.10420 0.14092 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18168 0.18730 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20816 0.21282 0.21434 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22497 0.22676 0.23312 0.28457 0.29401 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33598 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16686 -1.09744 -1.08152 -1.01590 -0.98977 1 1 C 1S 0.01747 0.28022 -0.16929 0.37491 -0.15798 2 1PX -0.00949 -0.07615 0.03870 -0.01536 0.08769 3 1PY 0.00542 0.07249 -0.03899 0.06649 0.07888 4 1PZ 0.00376 0.03008 -0.01484 -0.00704 -0.07868 5 2 C 1S 0.03683 0.30302 -0.16223 0.15000 -0.36707 6 1PX -0.01455 0.00724 -0.01904 0.15422 0.04002 7 1PY 0.01572 0.10461 -0.04552 -0.00651 -0.01963 8 1PZ 0.00064 -0.03300 0.02463 -0.09603 -0.01961 9 3 C 1S 0.09735 0.38051 -0.12661 -0.27196 -0.30995 10 1PX -0.03428 0.03687 -0.04715 0.15042 0.04023 11 1PY 0.00678 0.03571 0.01154 -0.08260 0.18563 12 1PZ -0.00918 -0.04393 0.02569 -0.06011 -0.06058 13 4 C 1S 0.06824 0.38387 -0.10952 -0.27886 0.29209 14 1PX -0.02355 0.01062 -0.04873 0.16612 0.03749 15 1PY -0.01773 -0.05941 0.03622 -0.04585 0.19156 16 1PZ 0.00483 -0.00586 0.01388 -0.08309 -0.08855 17 5 C 1S 0.02357 0.30728 -0.15137 0.14490 0.38238 18 1PX -0.01038 -0.03229 -0.00481 0.13180 -0.03106 19 1PY -0.00768 -0.09034 0.05326 -0.10975 0.01349 20 1PZ 0.00675 0.04647 -0.01382 -0.05437 0.01746 21 6 C 1S 0.01507 0.27697 -0.16395 0.36625 0.17671 22 1PX -0.00852 -0.09261 0.04627 -0.03902 -0.04929 23 1PY -0.00031 -0.00294 0.00636 -0.04769 0.13497 24 1PZ 0.00494 0.06169 -0.03268 0.03947 -0.00471 25 7 H 1S 0.04549 0.07305 0.00808 -0.13945 -0.09544 26 8 H 1S 0.00366 0.08045 -0.05198 0.14333 -0.06412 27 9 H 1S 0.01328 0.09189 -0.05030 0.03753 -0.16769 28 10 C 1S 0.09895 0.18263 -0.02655 -0.30868 -0.30687 29 1PX -0.00114 0.08346 -0.03495 -0.07196 -0.09602 30 1PY 0.01572 0.03645 0.01520 -0.05434 0.02753 31 1PZ -0.04590 -0.04853 0.01268 0.04139 0.04127 32 11 C 1S 0.04411 0.20570 -0.00349 -0.33844 0.31401 33 1PX -0.00053 0.05324 -0.03961 -0.04410 0.08910 34 1PY -0.02950 -0.08543 0.00440 0.08564 -0.03169 35 1PZ -0.00117 -0.00995 0.00107 -0.01456 -0.04007 36 12 H 1S 0.00665 0.09598 -0.04537 0.03482 0.17744 37 13 H 1S 0.00300 0.07873 -0.04973 0.13846 0.07086 38 14 H 1S 0.01080 0.06885 -0.00170 -0.11758 0.14626 39 15 S 1S 0.62511 -0.05913 0.05841 0.03926 -0.00587 40 1PX 0.12199 0.02337 0.01397 -0.03446 -0.01739 41 1PY 0.01080 0.16707 0.42125 0.08149 -0.00054 42 1PZ -0.18343 0.09982 0.09840 -0.05426 -0.04745 43 1D 0 -0.02557 -0.00851 -0.03373 -0.01126 -0.00119 44 1D+1 -0.01121 0.00766 0.00703 -0.00485 -0.00460 45 1D-1 0.04962 -0.02975 -0.05370 -0.00611 0.00756 46 1D+2 -0.08188 0.00797 -0.02462 -0.01972 -0.00526 47 1D-2 0.00387 0.01388 0.03385 0.00481 0.00161 48 16 O 1S 0.39510 0.16889 0.59373 0.15462 0.03068 49 1PX -0.02482 0.01496 -0.04284 -0.05877 0.02200 50 1PY -0.23576 -0.03161 -0.17858 -0.06515 0.01468 51 1PZ 0.00747 0.03343 0.04030 -0.03087 0.00264 52 17 O 1S 0.47504 -0.28182 -0.47900 -0.02379 0.05903 53 1PX -0.02956 0.02665 0.03269 -0.00838 -0.00906 54 1PY 0.22479 -0.07528 -0.09055 0.00982 0.01410 55 1PZ 0.14908 -0.05981 -0.10120 -0.01355 -0.00149 56 18 H 1S 0.02622 0.08192 0.01770 -0.15043 0.09584 57 19 H 1S 0.03505 0.05694 -0.01688 -0.10553 -0.14018 6 7 8 9 10 O O O O O Eigenvalues -- -0.90294 -0.84633 -0.77304 -0.74640 -0.71335 1 1 C 1S 0.30188 0.27570 0.10344 -0.14680 0.19180 2 1PX -0.08465 0.16801 0.14116 -0.00149 0.04887 3 1PY 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-0.20568 -0.15398 -0.22696 0.06322 -0.09168 24 1PZ 0.03405 -0.03766 0.02125 -0.05289 0.07413 25 7 H 1S -0.13516 0.20956 -0.07439 -0.10493 0.18001 26 8 H 1S 0.15052 0.18170 0.05572 -0.11083 0.16352 27 9 H 1S 0.11609 -0.07445 -0.25268 0.02462 -0.06668 28 10 C 1S -0.33199 0.31789 -0.16509 -0.09024 0.23976 29 1PX -0.02958 -0.09551 0.07814 0.16675 -0.10609 30 1PY 0.00327 0.02337 0.14302 -0.01677 0.00500 31 1PZ 0.01044 0.05888 -0.08025 -0.02332 0.13815 32 11 C 1S 0.36729 0.27446 -0.14999 0.12082 -0.20908 33 1PX 0.01725 -0.09132 0.02568 -0.14439 0.10417 34 1PY -0.00271 0.05762 -0.17511 0.07434 -0.11820 35 1PZ -0.00293 0.05002 0.04926 0.02348 -0.07160 36 12 H 1S -0.12570 -0.06554 -0.24986 -0.04252 0.05751 37 13 H 1S -0.12725 0.19352 0.05823 0.12454 -0.15389 38 14 H 1S 0.16776 0.13581 -0.17389 0.08567 -0.13449 39 15 S 1S -0.04026 0.03300 -0.00698 -0.41626 -0.31022 40 1PX -0.01675 0.03054 0.00520 0.01561 0.02091 41 1PY 0.00276 -0.03435 0.01494 -0.00276 -0.00062 42 1PZ -0.05385 0.07901 -0.02599 -0.08780 -0.00341 43 1D 0 -0.00180 0.00710 -0.00204 -0.00191 0.00133 44 1D+1 -0.00520 0.00551 -0.00104 -0.00489 0.00107 45 1D-1 0.00822 0.00405 0.00035 0.01273 -0.00115 46 1D+2 -0.00410 0.01052 0.00028 -0.00766 -0.00643 47 1D-2 0.00227 -0.00062 0.00224 0.00005 -0.00124 48 16 O 1S 0.05737 -0.05202 -0.03152 0.41796 0.29735 49 1PX 0.03523 0.04910 -0.00429 0.07433 0.01832 50 1PY 0.03718 0.03397 -0.03245 0.25306 0.15725 51 1PZ 0.00896 0.05787 -0.01114 -0.02185 -0.04156 52 17 O 1S 0.06573 -0.01848 -0.00126 0.40023 0.31375 53 1PX -0.00670 0.00848 0.00029 0.03159 0.03585 54 1PY 0.00566 -0.00715 0.00759 -0.14183 -0.15215 55 1PZ -0.01140 0.02219 -0.01049 -0.13647 -0.11192 56 18 H 1S 0.15465 0.19282 -0.06936 0.12480 -0.16426 57 19 H 1S -0.14841 0.15593 -0.17931 -0.06040 0.15028 11 12 13 14 15 O O O O O Eigenvalues -- -0.63301 -0.61061 -0.59127 -0.56411 -0.54223 1 1 C 1S 0.03727 -0.02565 0.18476 -0.01432 -0.02109 2 1PX 0.25915 -0.12191 0.10274 -0.04051 0.13838 3 1PY -0.22779 -0.24827 -0.12713 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-0.00491 43 1D 0 -0.00268 -0.00280 0.00171 -0.01160 0.01555 44 1D+1 -0.00336 0.00290 -0.00068 -0.01492 0.01175 45 1D-1 -0.01246 0.01549 0.00857 0.01634 0.06067 46 1D+2 -0.00075 0.00395 0.00910 0.03260 -0.01039 47 1D-2 0.00188 0.00698 -0.00373 0.00078 -0.02735 48 16 O 1S -0.01549 -0.02773 0.00329 0.09499 0.27019 49 1PX -0.02265 0.07669 0.04012 0.45793 -0.05685 50 1PY -0.06266 -0.00537 0.04543 0.12533 0.48167 51 1PZ -0.09598 0.13693 0.01597 0.15934 -0.00957 52 17 O 1S -0.00681 0.05622 -0.05060 -0.08528 -0.25804 53 1PX 0.00315 0.04403 0.01654 0.29462 -0.30331 54 1PY 0.02291 -0.05166 0.05081 -0.00587 0.20690 55 1PZ -0.04022 0.00123 0.03783 0.26837 0.35891 56 18 H 1S -0.19353 0.16452 0.10396 -0.08809 0.09200 57 19 H 1S -0.07796 -0.21223 -0.17337 0.02489 0.06893 16 17 18 19 20 O O O O O Eigenvalues -- -0.53458 -0.52715 -0.51715 -0.51030 -0.49623 1 1 C 1S -0.02187 0.03194 0.05401 -0.04944 0.00715 2 1PX 0.17860 -0.23996 -0.09787 -0.13000 0.09947 3 1PY -0.04137 0.11255 0.13239 0.02558 0.33996 4 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-0.01245 0.00825 44 1D+1 0.01742 -0.00050 0.03380 0.02085 -0.01474 45 1D-1 0.01008 0.00270 0.02947 0.00890 0.02582 46 1D+2 -0.04059 0.00252 -0.05450 -0.01559 0.00857 47 1D-2 0.00598 -0.00169 -0.00107 -0.00290 -0.00700 48 16 O 1S -0.08606 0.05095 0.05633 0.05416 0.03582 49 1PX -0.12488 0.02935 -0.23421 -0.11584 0.12711 50 1PY -0.12797 0.06872 0.09108 0.10302 0.05878 51 1PZ 0.40018 -0.05095 0.28490 0.05792 0.02348 52 17 O 1S 0.20942 -0.04088 0.06792 0.02778 -0.06073 53 1PX 0.03647 -0.03004 -0.24958 -0.14144 0.10614 54 1PY -0.37231 0.03606 -0.27028 -0.14078 0.12748 55 1PZ 0.02225 0.05641 0.17371 0.10501 0.08064 56 18 H 1S 0.12415 -0.11249 -0.01179 -0.27503 0.09298 57 19 H 1S 0.00466 0.02795 0.00609 -0.28422 -0.27244 21 22 23 24 25 O O O O O Eigenvalues -- -0.47866 -0.45413 -0.43960 -0.43349 -0.42442 1 1 C 1S -0.00164 0.03049 0.00689 0.01487 0.00818 2 1PX 0.11075 0.28669 -0.07788 0.02813 0.05023 3 1PY -0.03913 -0.07552 -0.01370 0.31424 0.07617 4 1PZ 0.32506 -0.08938 -0.24446 -0.01787 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0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.826399 Mulliken charges: 1 1 C -0.058270 2 C -0.243035 3 C 0.191582 4 C -0.141998 5 C -0.079246 6 C -0.209077 7 H 0.173337 8 H 0.142547 9 H 0.161787 10 C -0.529668 11 C -0.101367 12 H 0.143514 13 H 0.153606 14 H 0.147417 15 S 1.191579 16 O -0.645486 17 O -0.621953 18 H 0.151129 19 H 0.173601 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084277 2 C -0.081248 3 C 0.191582 4 C -0.141998 5 C 0.064268 6 C -0.055471 10 C -0.182730 11 C 0.197180 15 S 1.191579 16 O -0.645486 17 O -0.621953 APT charges: 1 1 C 0.092274 2 C -0.377347 3 C 0.421861 4 C -0.389448 5 C 0.002341 6 C -0.388920 7 H 0.186404 8 H 0.172866 9 H 0.181019 10 C -0.820297 11 C 0.035670 12 H 0.161262 13 H 0.194636 14 H 0.187641 15 S 1.083985 16 O -0.518864 17 O -0.584877 18 H 0.133625 19 H 0.226159 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.265139 2 C -0.196328 3 C 0.421861 4 C -0.389448 5 C 0.163603 6 C -0.194285 10 C -0.407734 11 C 0.356936 15 S 1.083985 16 O -0.518864 17 O -0.584877 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4342 Y= 1.3984 Z= 2.4965 Tot= 2.8943 N-N= 3.410690442737D+02 E-N=-6.107180403671D+02 KE=-3.438866509315D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166862 -0.910274 2 O -1.097437 -1.073388 3 O -1.081523 -0.901417 4 O -1.015903 -1.014794 5 O -0.989769 -1.004418 6 O -0.902941 -0.910540 7 O -0.846334 -0.860955 8 O -0.773039 -0.778210 9 O -0.746403 -0.663288 10 O -0.713349 -0.678489 11 O -0.633008 -0.623532 12 O -0.610610 -0.581181 13 O -0.591274 -0.608794 14 O -0.564109 -0.457092 15 O -0.542228 -0.411930 16 O -0.534579 -0.438528 17 O -0.527146 -0.524042 18 O -0.517152 -0.439489 19 O -0.510296 -0.510783 20 O -0.496226 -0.483931 21 O -0.478655 -0.444133 22 O -0.454131 -0.442670 23 O -0.439604 -0.332774 24 O -0.433493 -0.429686 25 O -0.424423 -0.287642 26 O -0.399864 -0.381491 27 O -0.378265 -0.372094 28 O -0.341866 -0.293176 29 O -0.310610 -0.335592 30 V -0.035475 -0.293159 31 V -0.008123 -0.172524 32 V 0.022674 -0.138818 33 V 0.031832 -0.272280 34 V 0.045132 -0.197234 35 V 0.093209 -0.224276 36 V 0.104198 -0.046676 37 V 0.140922 -0.216697 38 V 0.143107 -0.210919 39 V 0.158659 -0.229721 40 V 0.169282 -0.198196 41 V 0.181677 -0.213877 42 V 0.187301 -0.207656 43 V 0.193698 -0.211946 44 V 0.206808 -0.223423 45 V 0.208159 -0.236799 46 V 0.212818 -0.253373 47 V 0.214343 -0.248341 48 V 0.214696 -0.242217 49 V 0.223189 -0.221071 50 V 0.224974 -0.220857 51 V 0.226756 -0.233536 52 V 0.233123 -0.242218 53 V 0.284573 -0.064589 54 V 0.294006 -0.120920 55 V 0.300050 -0.096027 56 V 0.305199 -0.103163 57 V 0.335975 -0.038830 Total kinetic energy from orbitals=-3.438866509315D+01 Exact polarizability: 132.290 -0.504 127.158 -18.889 -2.742 59.999 Approx polarizability: 99.498 -5.268 124.272 -19.014 1.583 50.918 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 --- -334.1012 -1.5106 -0.6319 -0.5224 0.0197 0.7515 Low frequencies --- 1.3554 63.4716 84.1712 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2284912 16.0714876 44.7152540 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 -- -334.1012 63.4716 84.1712 Red. masses -- 7.0667 7.4424 5.2919 Frc consts -- 0.4648 0.0177 0.0221 IR Inten -- 32.7444 1.6147 0.0355 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.12 0.06 0.00 0.22 0.04 0.20 2 6 0.01 -0.02 -0.02 0.03 -0.01 -0.15 0.20 0.02 0.17 3 6 0.00 0.00 0.06 0.03 -0.02 -0.10 0.06 -0.05 -0.01 4 6 0.03 0.07 0.04 0.06 0.01 -0.02 -0.01 -0.06 -0.08 5 6 0.05 0.01 -0.01 0.16 0.09 0.15 -0.06 -0.07 -0.16 6 6 0.00 0.00 -0.02 0.21 0.11 0.18 0.06 -0.01 -0.01 7 1 -0.03 0.04 -0.06 0.07 -0.06 -0.03 -0.01 -0.10 -0.09 8 1 0.00 -0.01 -0.02 0.13 0.07 -0.01 0.34 0.10 0.38 9 1 0.00 -0.02 -0.02 -0.04 -0.05 -0.29 0.30 0.05 0.31 10 6 0.22 0.01 0.26 0.03 -0.04 -0.10 0.05 -0.08 -0.05 11 6 0.32 0.17 0.22 0.01 -0.02 -0.07 0.01 -0.06 -0.03 12 1 0.05 0.00 -0.02 0.21 0.12 0.26 -0.18 -0.11 -0.32 13 1 0.00 -0.04 -0.04 0.30 0.18 0.32 0.03 -0.01 -0.04 14 1 0.44 0.26 0.40 0.04 0.00 -0.04 -0.04 -0.06 -0.05 15 16 -0.09 -0.01 -0.13 -0.10 0.02 0.04 -0.08 0.02 0.00 16 8 -0.30 -0.10 -0.15 0.08 -0.04 -0.14 -0.11 0.04 0.13 17 8 -0.03 -0.05 -0.02 -0.42 -0.14 0.16 -0.17 0.14 -0.17 18 1 -0.05 0.00 -0.14 -0.04 -0.05 -0.12 0.09 -0.04 0.05 19 1 0.15 0.02 0.25 0.03 -0.06 -0.15 0.08 -0.09 -0.04 4 5 6 A A A Frequencies -- 115.1923 176.8552 224.1024 Red. masses -- 6.5534 8.9198 4.8710 Frc consts -- 0.0512 0.1644 0.1441 IR Inten -- 2.6465 1.3532 19.2610 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.02 -0.14 -0.03 -0.08 -0.02 -0.03 -0.09 2 6 0.10 0.03 0.15 -0.06 0.08 0.07 0.04 -0.06 -0.03 3 6 0.03 -0.02 0.13 0.03 0.15 0.10 0.07 -0.05 0.12 4 6 -0.03 -0.01 0.13 0.08 0.11 0.06 -0.07 -0.07 -0.01 5 6 -0.16 0.01 -0.05 0.11 0.05 0.09 -0.02 -0.01 0.08 6 6 -0.19 0.02 -0.17 -0.03 -0.04 -0.02 0.02 0.03 0.06 7 1 -0.08 -0.12 0.01 -0.01 0.20 0.00 0.14 -0.01 0.19 8 1 0.01 0.08 -0.03 -0.27 -0.11 -0.19 -0.08 -0.03 -0.24 9 1 0.25 0.06 0.29 -0.09 0.10 0.12 0.03 -0.08 -0.09 10 6 0.02 -0.08 0.06 0.01 0.16 0.08 0.20 -0.03 0.31 11 6 -0.04 -0.03 0.19 0.03 0.11 -0.09 -0.20 -0.15 -0.20 12 1 -0.25 0.00 -0.11 0.24 0.07 0.18 0.00 0.03 0.16 13 1 -0.32 0.01 -0.36 -0.04 -0.10 -0.05 0.08 0.10 0.16 14 1 -0.06 0.00 0.23 0.01 0.03 -0.22 -0.27 -0.22 -0.34 15 16 0.08 0.07 -0.10 0.10 -0.18 0.03 0.02 0.06 -0.01 16 8 0.28 0.01 -0.18 0.10 -0.16 0.18 -0.05 0.06 -0.11 17 8 -0.21 -0.10 0.04 -0.31 0.05 -0.38 -0.01 0.11 -0.06 18 1 -0.02 -0.08 0.20 0.03 0.19 -0.09 -0.15 -0.06 -0.15 19 1 0.02 -0.10 0.00 0.04 0.19 0.19 0.21 -0.01 0.37 7 8 9 A A A Frequencies -- 242.7344 295.1855 304.8255 Red. masses -- 3.9093 14.1790 9.0835 Frc consts -- 0.1357 0.7279 0.4973 IR Inten -- 0.1933 60.2760 70.9762 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.12 0.04 0.06 0.06 -0.01 -0.03 0.02 2 6 0.15 0.05 0.16 -0.02 0.00 -0.04 0.01 -0.01 0.05 3 6 0.09 0.02 0.09 -0.04 -0.04 -0.02 -0.04 -0.02 -0.04 4 6 0.10 0.02 0.11 0.01 -0.01 0.04 -0.06 0.02 0.03 5 6 0.14 0.04 0.16 -0.05 0.01 -0.05 -0.01 -0.01 0.07 6 6 -0.04 -0.04 -0.13 -0.02 0.04 -0.03 -0.07 -0.04 -0.02 7 1 -0.07 -0.08 -0.11 0.10 0.00 0.15 -0.05 -0.33 0.09 8 1 -0.12 -0.07 -0.25 0.12 0.09 0.15 0.03 -0.01 0.07 9 1 0.28 0.10 0.37 -0.02 -0.03 -0.10 0.06 0.02 0.14 10 6 -0.04 -0.04 -0.13 -0.03 -0.01 0.03 -0.08 -0.18 -0.16 11 6 -0.02 -0.04 -0.09 0.09 0.02 0.09 0.04 0.09 -0.04 12 1 0.27 0.09 0.36 -0.15 -0.01 -0.15 0.04 0.00 0.11 13 1 -0.14 -0.07 -0.27 -0.07 0.02 -0.11 -0.12 -0.04 -0.09 14 1 -0.04 -0.09 -0.18 0.20 0.09 0.21 0.22 0.11 0.02 15 16 -0.12 0.01 -0.01 -0.21 -0.09 0.32 0.31 0.01 0.18 16 8 -0.08 0.01 -0.03 0.27 -0.22 -0.48 -0.34 0.09 -0.25 17 8 0.06 0.01 0.03 0.15 0.34 -0.22 -0.12 0.06 -0.02 18 1 -0.07 -0.01 -0.14 -0.09 -0.07 -0.09 -0.18 0.11 -0.26 19 1 -0.05 -0.07 -0.24 -0.01 0.00 0.07 -0.02 -0.27 -0.36 10 11 12 A A A Frequencies -- 348.7982 420.3156 434.7566 Red. masses -- 2.7529 2.6374 2.5783 Frc consts -- 0.1973 0.2745 0.2871 IR Inten -- 15.3475 2.7113 9.3379 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.01 -0.07 -0.10 -0.03 0.09 -0.01 0.15 2 6 0.03 -0.03 0.01 -0.03 0.06 0.06 -0.10 -0.02 -0.13 3 6 0.06 -0.01 -0.04 0.06 0.15 -0.01 0.03 0.07 -0.03 4 6 0.05 -0.01 -0.03 0.00 0.13 -0.09 0.09 0.11 0.12 5 6 0.05 0.01 -0.01 0.03 -0.02 -0.09 0.06 0.01 0.05 6 6 0.02 -0.02 -0.01 0.04 -0.07 0.10 -0.08 -0.08 -0.10 7 1 0.12 0.43 -0.14 -0.06 -0.33 0.07 0.09 -0.11 0.14 8 1 0.02 -0.02 -0.02 -0.22 -0.19 -0.15 0.26 0.05 0.46 9 1 0.03 -0.01 0.04 -0.12 0.10 0.12 -0.26 -0.04 -0.27 10 6 -0.02 0.24 -0.05 0.11 -0.11 -0.05 0.08 -0.02 0.02 11 6 -0.10 -0.17 0.16 -0.11 0.02 0.09 -0.10 -0.02 -0.02 12 1 0.06 0.01 0.01 0.10 -0.07 -0.17 0.07 -0.03 -0.02 13 1 0.02 -0.04 -0.02 0.16 -0.09 0.26 -0.29 -0.19 -0.41 14 1 -0.29 -0.05 0.34 -0.32 0.10 0.21 -0.21 -0.04 -0.08 15 16 0.03 -0.01 0.02 -0.02 0.00 0.01 -0.01 0.00 -0.01 16 8 -0.09 0.02 -0.07 0.02 -0.01 -0.03 -0.01 0.01 0.01 17 8 -0.03 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 18 1 -0.04 -0.44 0.24 -0.01 -0.21 0.20 -0.11 -0.07 -0.03 19 1 -0.17 0.34 0.15 0.32 -0.22 -0.22 0.11 -0.07 -0.12 13 14 15 A A A Frequencies -- 448.0870 490.1246 558.0338 Red. masses -- 2.8212 4.8940 6.7867 Frc consts -- 0.3337 0.6927 1.2452 IR Inten -- 6.1145 0.6717 1.6898 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.11 -0.18 -0.05 0.24 -0.08 -0.14 2 6 -0.02 -0.01 -0.06 0.13 -0.16 -0.02 0.11 0.30 -0.15 3 6 0.12 0.03 0.21 0.16 -0.04 -0.11 -0.14 0.07 0.05 4 6 0.11 0.01 0.19 -0.15 0.10 0.08 -0.15 0.04 0.07 5 6 -0.09 -0.05 -0.12 -0.17 -0.04 0.10 -0.02 -0.34 0.11 6 6 0.07 0.04 0.07 -0.16 -0.05 0.14 0.22 -0.12 -0.12 7 1 -0.04 0.01 -0.02 0.27 0.30 -0.23 -0.14 0.03 0.10 8 1 -0.13 -0.04 -0.23 0.16 -0.07 -0.18 0.10 -0.23 0.00 9 1 -0.19 -0.09 -0.37 0.05 -0.11 0.03 0.13 0.30 -0.09 10 6 -0.06 0.03 -0.07 0.13 0.12 -0.13 -0.14 0.03 0.10 11 6 0.03 -0.02 -0.02 -0.07 0.21 0.00 -0.12 0.10 0.07 12 1 -0.36 -0.14 -0.46 -0.10 -0.08 0.02 -0.01 -0.31 0.13 13 1 0.09 0.07 0.10 -0.16 0.12 0.15 0.17 0.14 -0.13 14 1 -0.07 -0.16 -0.26 0.12 0.15 -0.09 -0.07 0.11 0.10 15 16 -0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 16 8 -0.06 0.01 -0.03 0.03 -0.01 0.01 0.00 0.00 -0.01 17 8 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 18 1 0.08 0.11 0.02 -0.14 0.40 -0.09 -0.13 0.12 0.07 19 1 -0.17 0.00 -0.23 -0.02 0.21 0.01 -0.11 0.03 0.13 16 17 18 A A A Frequencies -- 702.9611 711.1233 747.9253 Red. masses -- 1.1937 2.2585 1.1282 Frc consts -- 0.3475 0.6729 0.3718 IR Inten -- 23.6382 0.2158 5.8838 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.04 0.01 0.05 0.00 0.00 -0.01 2 6 0.01 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.00 -0.01 3 6 -0.02 -0.01 -0.04 0.12 0.04 0.20 0.03 0.01 0.05 4 6 0.03 0.02 0.05 -0.12 -0.05 -0.17 -0.03 -0.02 -0.04 5 6 0.01 0.00 -0.01 0.02 0.01 0.03 -0.01 -0.01 -0.01 6 6 0.03 0.01 0.02 -0.02 -0.01 -0.04 -0.01 0.00 -0.01 7 1 -0.03 0.01 -0.06 -0.28 -0.02 -0.30 0.35 -0.04 0.49 8 1 -0.10 -0.04 -0.13 -0.04 -0.02 -0.08 0.06 0.03 0.09 9 1 -0.01 0.00 0.00 -0.32 -0.15 -0.53 0.05 0.02 0.07 10 6 0.00 -0.01 0.00 -0.02 -0.01 -0.06 0.01 0.05 0.03 11 6 -0.04 -0.04 -0.05 0.00 0.02 0.00 0.00 0.00 -0.01 12 1 -0.17 -0.08 -0.27 0.13 0.06 0.21 0.06 0.03 0.11 13 1 -0.05 -0.04 -0.10 -0.12 -0.04 -0.18 0.06 0.03 0.10 14 1 0.36 0.21 0.41 0.17 0.17 0.29 0.15 0.09 0.18 15 16 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 16 8 0.02 0.00 0.03 0.01 -0.01 0.01 0.01 -0.01 0.01 17 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 18 1 -0.46 -0.23 -0.45 -0.09 -0.11 -0.08 -0.12 -0.07 -0.12 19 1 0.06 0.02 0.11 0.10 0.02 0.10 -0.35 -0.08 -0.59 19 20 21 A A A Frequencies -- 812.6061 821.9304 853.9788 Red. masses -- 1.2638 5.8126 2.9225 Frc consts -- 0.4917 2.3136 1.2558 IR Inten -- 41.4562 3.1848 32.8389 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.04 -0.22 0.26 0.08 -0.03 0.03 0.01 2 6 0.03 0.01 0.05 -0.10 -0.17 0.12 -0.05 0.16 0.00 3 6 -0.03 -0.01 -0.05 0.10 -0.05 -0.06 0.06 0.10 -0.07 4 6 -0.02 -0.01 -0.05 -0.10 0.03 0.05 0.01 -0.14 0.01 5 6 0.04 0.02 0.05 0.02 -0.23 0.06 -0.10 -0.08 0.08 6 6 0.03 0.01 0.05 0.28 0.04 -0.20 -0.06 -0.01 0.03 7 1 0.20 0.00 0.24 0.30 0.15 -0.12 0.11 -0.12 0.17 8 1 -0.27 -0.12 -0.43 -0.28 0.16 0.11 -0.10 -0.05 0.08 9 1 -0.13 -0.05 -0.20 0.01 -0.23 -0.01 -0.17 0.18 0.00 10 6 0.00 0.00 0.03 0.14 0.00 -0.09 0.10 0.07 -0.07 11 6 0.01 0.02 0.01 -0.11 0.11 0.05 0.07 -0.13 0.01 12 1 -0.17 -0.07 -0.26 -0.10 -0.16 0.13 -0.15 -0.03 0.18 13 1 -0.33 -0.13 -0.48 0.26 -0.07 -0.19 -0.06 0.13 0.06 14 1 -0.09 -0.02 -0.06 -0.02 0.05 -0.05 0.52 -0.14 0.02 15 16 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.03 0.01 16 8 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 0.13 -0.02 17 8 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.01 -0.08 -0.05 18 1 0.16 0.05 0.15 -0.13 0.29 0.03 0.12 0.15 0.03 19 1 -0.11 -0.02 -0.13 0.04 0.05 -0.02 0.55 -0.02 0.03 22 23 24 A A A Frequencies -- 894.0380 898.2391 948.7333 Red. masses -- 2.9002 1.9638 1.5131 Frc consts -- 1.3658 0.9335 0.8024 IR Inten -- 60.0715 43.2463 4.0263 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.02 -0.03 -0.02 -0.07 0.04 -0.02 0.02 2 6 0.07 -0.05 0.08 -0.04 -0.08 -0.08 0.01 -0.08 -0.02 3 6 -0.03 -0.04 -0.01 0.04 0.01 0.09 -0.02 0.02 0.00 4 6 0.04 0.06 0.05 -0.03 0.00 -0.05 -0.02 -0.01 0.00 5 6 0.02 0.05 -0.11 0.06 0.03 0.05 0.03 0.04 -0.08 6 6 -0.02 -0.02 -0.07 0.05 0.02 0.05 0.05 0.02 0.00 7 1 0.20 0.02 0.25 -0.10 -0.07 0.03 -0.34 -0.27 0.13 8 1 -0.02 -0.02 -0.17 0.26 0.12 0.30 -0.03 -0.02 -0.17 9 1 -0.19 -0.19 -0.42 0.35 0.06 0.46 0.10 -0.04 0.11 10 6 -0.07 -0.05 0.05 -0.04 0.00 0.01 -0.04 0.09 0.02 11 6 -0.05 0.06 0.00 -0.01 0.05 -0.01 -0.07 -0.04 0.09 12 1 0.31 0.11 0.19 -0.23 -0.10 -0.41 0.16 0.09 0.12 13 1 0.26 0.00 0.33 -0.15 -0.08 -0.25 -0.04 -0.12 -0.15 14 1 0.08 0.16 0.16 0.01 0.13 0.15 0.32 -0.21 -0.22 15 16 -0.04 -0.04 0.03 -0.02 -0.03 0.02 0.00 0.00 0.00 16 8 0.01 0.21 -0.02 0.01 0.12 -0.02 0.00 -0.01 0.00 17 8 0.02 -0.13 -0.09 0.01 -0.07 -0.05 0.00 0.00 0.00 18 1 -0.01 0.10 0.04 0.10 0.00 0.10 -0.22 0.48 -0.12 19 1 -0.03 0.02 0.30 0.09 -0.01 0.10 0.28 -0.07 -0.16 25 26 27 A A A Frequencies -- 958.9940 962.0467 985.2748 Red. masses -- 1.5530 1.5214 1.6856 Frc consts -- 0.8415 0.8297 0.9641 IR Inten -- 3.9155 2.9356 2.9948 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.04 0.04 0.05 -0.08 -0.03 -0.13 2 6 -0.05 0.09 -0.06 -0.03 -0.05 -0.06 0.06 0.01 0.09 3 6 0.03 -0.01 0.04 0.00 0.00 0.00 -0.01 0.00 -0.02 4 6 -0.02 0.00 0.00 0.04 0.02 0.03 0.01 0.01 0.02 5 6 0.00 0.03 -0.08 -0.10 -0.07 -0.06 -0.05 -0.02 -0.06 6 6 0.02 -0.01 0.06 0.03 0.02 0.05 0.07 0.03 0.11 7 1 0.37 0.34 -0.22 -0.13 -0.08 0.00 0.01 -0.04 0.08 8 1 -0.13 -0.11 0.03 -0.17 -0.03 -0.33 0.36 0.16 0.51 9 1 0.06 0.16 0.22 0.22 0.03 0.27 -0.21 -0.10 -0.34 10 6 0.03 -0.12 -0.02 0.00 0.02 0.01 -0.01 0.01 0.00 11 6 -0.03 -0.03 0.05 0.04 0.03 -0.07 0.01 0.00 -0.01 12 1 0.23 0.09 0.17 0.25 0.10 0.49 0.16 0.07 0.25 13 1 -0.14 -0.19 -0.22 -0.19 0.03 -0.25 -0.27 -0.09 -0.41 14 1 0.19 -0.11 -0.11 -0.22 0.16 0.17 -0.03 0.01 0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 8 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 17 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 18 1 -0.14 0.24 -0.09 0.10 -0.36 0.03 0.00 -0.05 -0.01 19 1 -0.39 0.10 0.21 0.10 -0.02 -0.04 0.07 -0.01 0.02 28 29 30 A A A Frequencies -- 1037.4804 1054.7868 1106.1990 Red. masses -- 1.3556 1.2913 1.7957 Frc consts -- 0.8597 0.8464 1.2946 IR Inten -- 112.1689 6.1882 5.2029 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.16 -0.02 2 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.03 0.05 -0.03 3 6 0.03 0.01 0.04 0.00 0.00 0.01 0.01 -0.04 0.00 4 6 0.00 0.00 0.00 -0.02 -0.01 -0.04 0.02 0.02 -0.02 5 6 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.06 0.01 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.10 -0.11 0.09 7 1 0.46 -0.05 0.56 0.05 -0.01 0.08 -0.05 -0.03 0.00 8 1 0.00 0.01 -0.04 0.00 0.00 0.00 0.07 0.27 -0.12 9 1 0.07 0.00 0.07 0.00 0.00 -0.01 0.50 -0.15 -0.30 10 6 -0.09 -0.01 -0.08 -0.01 0.01 -0.02 0.00 0.02 0.00 11 6 0.00 0.02 0.00 0.09 0.03 0.08 -0.01 -0.01 0.01 12 1 0.02 0.01 0.00 -0.04 -0.02 -0.02 0.46 -0.25 -0.25 13 1 0.01 -0.01 0.01 -0.01 0.04 0.01 -0.03 -0.32 0.11 14 1 0.01 0.03 0.03 -0.43 -0.23 -0.41 0.05 -0.02 -0.02 15 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 16 8 -0.02 -0.07 0.00 0.02 0.04 0.01 0.00 0.00 0.00 17 8 -0.01 0.04 0.03 0.01 -0.04 -0.03 0.00 0.00 0.00 18 1 0.02 0.01 0.03 -0.50 -0.29 -0.47 -0.02 0.05 0.00 19 1 0.39 0.06 0.52 0.08 0.00 0.05 0.05 -0.02 -0.04 31 32 33 A A A Frequencies -- 1167.2159 1185.7154 1194.5073 Red. masses -- 1.3589 13.4903 1.0618 Frc consts -- 1.0908 11.1746 0.8926 IR Inten -- 6.2805 185.4070 2.8563 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 -0.06 0.02 -0.01 -0.01 0.00 -0.02 0.00 0.01 3 6 -0.02 0.08 0.00 -0.01 0.01 0.01 0.01 -0.04 0.00 4 6 0.05 0.05 -0.06 0.00 0.05 0.00 0.02 0.03 -0.02 5 6 -0.01 -0.07 0.03 0.00 -0.03 0.01 -0.01 0.01 0.00 6 6 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.05 0.04 -0.02 -0.01 0.01 -0.04 -0.03 -0.03 0.02 8 1 0.31 0.38 -0.31 0.06 0.08 -0.05 -0.34 -0.41 0.34 9 1 -0.28 0.06 0.16 -0.05 0.03 0.07 0.24 -0.12 -0.12 10 6 -0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 11 6 0.00 -0.04 0.02 -0.04 -0.07 -0.04 -0.01 0.00 0.01 12 1 0.27 -0.17 -0.14 0.22 -0.11 -0.12 0.25 -0.09 -0.15 13 1 -0.13 0.54 -0.06 -0.07 0.31 -0.04 -0.14 0.62 -0.08 14 1 0.16 -0.09 -0.07 0.16 0.01 0.11 0.03 -0.01 -0.01 15 16 0.00 -0.01 -0.01 -0.01 0.40 0.16 0.00 -0.01 0.00 16 8 0.00 0.01 0.00 -0.06 -0.34 0.05 0.00 0.00 0.00 17 8 0.00 0.02 0.01 0.10 -0.45 -0.35 0.00 0.01 0.01 18 1 -0.02 0.05 -0.02 0.21 0.15 0.18 -0.01 0.04 0.00 19 1 -0.18 0.03 0.09 0.01 0.03 0.13 0.02 -0.01 -0.01 34 35 36 A A A Frequencies -- 1272.7812 1307.3286 1322.7493 Red. masses -- 1.3230 1.1620 1.1883 Frc consts -- 1.2628 1.1701 1.2250 IR Inten -- 1.4715 20.4178 25.6484 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 -0.01 -0.04 0.01 0.01 -0.02 0.00 2 6 -0.01 -0.03 0.01 -0.03 0.03 0.01 0.01 -0.04 0.00 3 6 -0.04 0.10 0.00 -0.04 -0.02 0.03 -0.03 0.06 0.01 4 6 0.06 0.05 -0.06 -0.03 -0.04 0.03 -0.04 0.03 0.02 5 6 0.00 -0.03 0.01 0.04 0.02 -0.03 -0.03 0.01 0.02 6 6 -0.01 -0.02 0.01 0.01 -0.01 -0.01 0.01 0.05 -0.02 7 1 0.09 0.11 -0.05 0.30 0.44 -0.26 0.13 0.20 -0.10 8 1 0.05 0.04 -0.04 0.14 0.15 -0.13 -0.05 -0.10 0.06 9 1 0.57 -0.27 -0.30 0.07 -0.03 -0.04 0.08 -0.06 -0.04 10 6 -0.01 -0.03 0.01 -0.02 0.00 0.01 -0.02 -0.01 0.01 11 6 -0.01 -0.03 0.02 0.00 0.00 -0.01 -0.02 0.02 0.00 12 1 -0.54 0.19 0.31 0.08 0.00 -0.05 0.20 -0.07 -0.11 13 1 -0.03 0.08 0.00 -0.03 0.19 -0.03 0.07 -0.20 0.01 14 1 0.10 -0.05 -0.03 -0.18 0.08 0.12 0.47 -0.22 -0.32 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.08 -0.01 -0.03 0.14 -0.03 0.12 -0.58 0.16 19 1 -0.07 0.00 0.02 0.52 -0.24 -0.34 0.14 -0.08 -0.10 37 38 39 A A A Frequencies -- 1359.2636 1382.5748 1446.7259 Red. masses -- 1.8928 1.9373 6.5330 Frc consts -- 2.0604 2.1818 8.0562 IR Inten -- 5.7126 10.9997 22.7716 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 -0.04 0.01 0.13 -0.04 0.00 0.18 -0.05 2 6 0.08 -0.10 -0.02 0.05 -0.02 -0.03 0.17 -0.18 -0.06 3 6 -0.04 0.09 0.01 0.04 -0.09 0.01 -0.11 0.36 -0.02 4 6 0.08 0.04 -0.07 0.06 0.06 -0.05 -0.23 -0.24 0.22 5 6 -0.09 -0.04 0.07 0.05 -0.03 -0.03 0.20 0.03 -0.15 6 6 -0.03 0.07 0.00 -0.04 -0.13 0.06 -0.06 -0.16 0.08 7 1 0.15 0.24 -0.11 0.04 0.16 -0.09 0.06 0.04 -0.02 8 1 -0.25 -0.31 0.25 -0.13 -0.06 0.10 -0.26 -0.20 0.23 9 1 -0.20 0.04 0.12 -0.42 0.20 0.22 -0.05 -0.02 0.04 10 6 -0.06 -0.03 0.04 -0.07 0.00 0.05 0.05 -0.03 -0.03 11 6 0.04 -0.07 0.00 -0.06 0.06 0.02 0.05 0.00 -0.03 12 1 0.13 -0.11 -0.05 -0.46 0.17 0.25 -0.01 0.05 0.00 13 1 0.08 -0.42 0.06 -0.09 0.17 0.01 -0.15 0.39 -0.01 14 1 -0.24 0.08 0.20 0.26 -0.08 -0.18 -0.22 0.05 0.11 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.06 0.42 -0.13 0.00 -0.18 0.07 0.02 -0.11 0.01 19 1 0.14 -0.11 -0.10 0.23 -0.15 -0.15 -0.23 0.12 0.10 40 41 42 A A A Frequencies -- 1575.1147 1650.0563 1661.7768 Red. masses -- 8.4110 9.6650 9.8385 Frc consts -- 12.2948 15.5042 16.0075 IR Inten -- 116.2190 76.2129 9.7771 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 0.06 -0.14 -0.04 0.10 0.31 0.18 -0.25 2 6 0.16 0.00 -0.10 0.06 0.05 -0.06 -0.31 -0.07 0.22 3 6 -0.34 -0.20 0.24 0.43 0.04 -0.24 -0.08 -0.02 0.04 4 6 -0.21 0.38 0.00 -0.35 0.30 0.11 -0.15 0.17 0.03 5 6 0.14 -0.11 -0.05 0.04 0.00 -0.02 -0.24 0.29 0.08 6 6 -0.07 0.08 0.02 0.04 -0.02 -0.02 0.21 -0.40 -0.03 7 1 0.16 -0.15 0.15 -0.15 0.15 0.03 0.05 -0.04 -0.02 8 1 -0.08 -0.02 0.05 -0.01 0.10 -0.02 0.18 -0.03 -0.11 9 1 -0.21 0.13 0.09 0.11 0.01 -0.06 -0.05 -0.15 0.07 10 6 0.21 0.10 -0.21 -0.32 -0.07 0.20 0.08 0.01 -0.05 11 6 0.13 -0.25 -0.05 0.23 -0.27 -0.06 0.14 -0.16 -0.04 12 1 -0.19 0.03 0.11 -0.07 0.03 0.03 -0.03 0.19 -0.05 13 1 -0.07 0.08 0.01 0.00 0.11 -0.04 0.17 -0.10 -0.09 14 1 0.08 -0.16 0.05 -0.07 -0.14 0.12 -0.01 -0.08 0.06 15 16 0.00 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 16 8 0.04 0.06 0.01 0.01 0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 1 0.21 0.06 0.01 0.18 0.04 -0.10 0.11 0.02 -0.07 19 1 0.13 0.13 0.02 0.01 -0.19 0.00 0.00 0.04 0.00 43 44 45 A A A Frequencies -- 1735.5298 2708.0592 2717.1010 Red. masses -- 9.6085 1.0961 1.0949 Frc consts -- 17.0518 4.7360 4.7625 IR Inten -- 37.1938 39.7868 50.7941 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 0.07 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 -0.01 0.24 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.09 -0.03 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.09 0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.32 -0.29 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.27 0.32 0.09 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 -0.01 0.00 0.01 0.00 -0.44 0.52 0.42 8 1 -0.02 -0.26 0.08 0.00 0.00 0.00 -0.01 0.02 0.00 9 1 0.04 -0.18 0.03 0.00 -0.01 0.00 -0.01 -0.06 0.02 10 6 -0.02 -0.01 0.02 0.00 0.00 0.00 0.02 -0.08 -0.02 11 6 0.01 -0.02 0.00 -0.05 -0.04 0.07 0.00 0.00 0.00 12 1 -0.10 -0.13 0.10 -0.01 -0.05 0.02 0.00 -0.01 0.00 13 1 -0.08 -0.22 0.12 0.01 0.00 -0.01 0.00 0.00 0.00 14 1 -0.01 -0.02 0.01 0.01 0.53 -0.29 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.01 0.02 0.56 -0.06 -0.56 -0.01 0.00 0.01 19 1 0.00 -0.02 0.00 0.00 0.01 0.00 0.16 0.53 -0.20 46 47 48 A A A Frequencies -- 2744.2739 2747.3614 2756.1456 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7484 4.7575 4.7992 IR Inten -- 59.8407 53.2072 80.6106 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.01 0.03 -0.03 -0.01 0.02 -0.03 0.00 2 6 -0.01 -0.03 0.01 0.01 0.02 -0.01 -0.01 -0.05 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.04 0.01 -0.01 -0.05 0.02 0.00 -0.01 0.00 6 6 0.02 0.00 -0.02 0.01 -0.01 0.00 -0.03 0.00 0.02 7 1 -0.02 0.02 0.02 0.02 -0.02 -0.02 -0.06 0.08 0.06 8 1 0.37 -0.41 -0.13 -0.38 0.43 0.13 -0.25 0.28 0.09 9 1 0.08 0.37 -0.15 -0.07 -0.32 0.13 0.15 0.69 -0.28 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 0.09 0.55 -0.22 0.11 0.65 -0.26 0.02 0.13 -0.05 13 1 -0.30 -0.04 0.21 -0.12 -0.02 0.08 0.38 0.05 -0.27 14 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 0.00 -0.03 0.04 0.00 -0.04 0.04 0.00 -0.04 19 1 0.01 0.03 -0.01 0.00 0.00 0.00 -0.02 -0.08 0.02 49 50 51 A A A Frequencies -- 2761.7712 2765.5188 2775.9060 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7549 4.8366 4.7822 IR Inten -- 212.2139 203.1231 125.4784 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.02 0.02 0.01 -0.01 0.01 0.00 2 6 0.00 -0.01 0.01 0.01 0.02 -0.01 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 -0.01 -0.02 0.01 0.00 -0.01 0.00 6 6 0.02 0.00 -0.01 -0.05 0.00 0.03 -0.01 0.00 0.01 7 1 0.03 -0.04 -0.03 0.10 -0.13 -0.09 -0.29 0.39 0.27 8 1 -0.14 0.16 0.05 0.21 -0.23 -0.07 0.08 -0.09 -0.03 9 1 0.04 0.17 -0.07 -0.05 -0.22 0.09 -0.03 -0.15 0.06 10 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.04 0.02 -0.04 11 6 0.03 -0.05 0.00 0.01 -0.02 0.00 0.01 -0.01 0.00 12 1 -0.01 -0.07 0.03 0.05 0.29 -0.12 0.01 0.08 -0.03 13 1 -0.22 -0.03 0.16 0.59 0.08 -0.41 0.10 0.01 -0.07 14 1 0.04 0.61 -0.36 0.02 0.24 -0.14 0.01 0.15 -0.09 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.38 0.01 0.40 -0.15 0.00 0.15 -0.09 0.00 0.10 19 1 0.02 0.08 -0.03 0.05 0.21 -0.07 -0.17 -0.70 0.23 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.788242225.723762619.59240 X 0.99948 -0.01443 -0.02892 Y 0.01347 0.99935 -0.03332 Z 0.02938 0.03291 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03891 0.03306 Rotational constants (GHZ): 1.65757 0.81086 0.68894 1 imaginary frequencies ignored. Zero-point vibrational energy 346560.8 (Joules/Mol) 82.83003 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.32 121.10 165.74 254.45 322.43 (Kelvin) 349.24 424.71 438.58 501.84 604.74 625.52 644.70 705.18 802.89 1011.40 1023.15 1076.10 1169.16 1182.57 1228.68 1286.32 1292.36 1365.01 1379.78 1384.17 1417.59 1492.70 1517.60 1591.57 1679.36 1705.98 1718.63 1831.25 1880.95 1903.14 1955.67 1989.21 2081.51 2266.24 2374.06 2390.92 2497.04 3896.29 3909.30 3948.39 3952.84 3965.47 3973.57 3978.96 3993.90 Zero-point correction= 0.131998 (Hartree/Particle) Thermal correction to Energy= 0.142191 Thermal correction to Enthalpy= 0.143136 Thermal correction to Gibbs Free Energy= 0.095970 Sum of electronic and zero-point Energies= 0.126590 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137727 Sum of electronic and thermal Free Energies= 0.090562 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.226 38.186 99.269 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.225 27.774 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.791 Vibration 3 0.608 1.937 3.179 Vibration 4 0.628 1.871 2.361 Vibration 5 0.649 1.804 1.926 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.390 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.394 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.719499D-44 -44.142970 -101.642944 Total V=0 0.373070D+17 16.571790 38.157956 Vib (Bot) 0.931849D-58 -58.030655 -133.620520 Vib (Bot) 1 0.325212D+01 0.512166 1.179306 Vib (Bot) 2 0.244510D+01 0.388297 0.894087 Vib (Bot) 3 0.177599D+01 0.249441 0.574359 Vib (Bot) 4 0.113690D+01 0.055723 0.128306 Vib (Bot) 5 0.881119D+00 -0.054965 -0.126562 Vib (Bot) 6 0.806789D+00 -0.093240 -0.214693 Vib (Bot) 7 0.645997D+00 -0.189770 -0.436961 Vib (Bot) 8 0.622183D+00 -0.206082 -0.474522 Vib (Bot) 9 0.529370D+00 -0.276241 -0.636068 Vib (Bot) 10 0.417655D+00 -0.379182 -0.873099 Vib (Bot) 11 0.399282D+00 -0.398721 -0.918088 Vib (Bot) 12 0.383303D+00 -0.416457 -0.958929 Vib (Bot) 13 0.338257D+00 -0.470754 -1.083950 Vib (Bot) 14 0.279051D+00 -0.554316 -1.276360 Vib (V=0) 0.483176D+03 2.684105 6.180380 Vib (V=0) 1 0.379033D+01 0.578677 1.332453 Vib (V=0) 2 0.299570D+01 0.476499 1.097179 Vib (V=0) 3 0.234503D+01 0.370149 0.852300 Vib (V=0) 4 0.174199D+01 0.241046 0.555029 Vib (V=0) 5 0.151310D+01 0.179868 0.414160 Vib (V=0) 6 0.144916D+01 0.161117 0.370985 Vib (V=0) 7 0.131689D+01 0.119550 0.275274 Vib (V=0) 8 0.129819D+01 0.113339 0.260973 Vib (V=0) 9 0.122817D+01 0.089259 0.205526 Vib (V=0) 10 0.115149D+01 0.061259 0.141055 Vib (V=0) 11 0.113986D+01 0.056853 0.130909 Vib (V=0) 12 0.113002D+01 0.053085 0.122233 Vib (V=0) 13 0.110367D+01 0.042839 0.098641 Vib (V=0) 14 0.107260D+01 0.030437 0.070085 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.901925D+06 5.955171 13.712287 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003989 0.000005514 -0.000004493 2 6 -0.000007027 0.000003663 0.000005352 3 6 0.000033559 0.000008736 -0.000012035 4 6 0.000016616 -0.000021285 -0.000001477 5 6 -0.000006665 0.000002842 0.000004138 6 6 0.000001576 -0.000007380 0.000001177 7 1 0.000000200 0.000001317 0.000005691 8 1 0.000000007 -0.000000105 0.000000227 9 1 0.000000239 0.000000065 -0.000000139 10 6 -0.000022789 -0.000004393 -0.000002944 11 6 -0.000033713 0.000000706 -0.000013132 12 1 0.000000027 -0.000000274 -0.000000069 13 1 -0.000000124 0.000000136 0.000000012 14 1 0.000002350 0.000000856 0.000000968 15 16 -0.000016733 -0.000016944 0.000011055 16 8 0.000023265 0.000034493 0.000005035 17 8 0.000004837 -0.000006251 -0.000005052 18 1 0.000000255 0.000000780 0.000002821 19 1 0.000000129 -0.000002478 0.000002867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034493 RMS 0.000010938 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025659 RMS 0.000005908 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 --- -0.03920 0.00558 0.00703 0.00854 0.01075 Eigenvalues --- 0.01451 0.01751 0.01964 0.02274 0.02312 Eigenvalues --- 0.02665 0.02764 0.02889 0.03060 0.03300 Eigenvalues --- 0.03446 0.06442 0.07430 0.08136 0.08682 Eigenvalues --- 0.09755 0.10323 0.10871 0.10939 0.11148 Eigenvalues --- 0.11329 0.13959 0.14789 0.14970 0.16478 Eigenvalues --- 0.19694 0.24030 0.26152 0.26251 0.26430 Eigenvalues --- 0.26930 0.27280 0.27437 0.28033 0.28423 Eigenvalues --- 0.31192 0.40348 0.41844 0.44155 0.46905 Eigenvalues --- 0.49354 0.60806 0.64171 0.67700 0.70873 Eigenvalues --- 0.90056 Eigenvalue 1 is -3.92D-02 should be greater than 0.000000 Eigenvector: R16 D19 D27 D30 D17 1 -0.70898 -0.30517 0.29617 0.25699 -0.23895 R20 R18 A27 R7 D18 1 -0.17504 0.14849 -0.13236 0.12597 0.11693 Angle between quadratic step and forces= 50.96 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013793 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55874 0.00000 0.00000 0.00003 0.00003 2.55878 R2 2.73752 -0.00001 0.00000 -0.00004 -0.00004 2.73747 R3 2.06002 0.00000 0.00000 0.00000 0.00000 2.06002 R4 2.76009 -0.00001 0.00000 -0.00006 -0.00006 2.76003 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75959 -0.00001 0.00000 -0.00011 -0.00011 2.75948 R7 2.59706 0.00002 0.00000 0.00014 0.00014 2.59720 R8 2.75833 0.00000 0.00000 -0.00005 -0.00005 2.75828 R9 2.58602 0.00002 0.00000 0.00011 0.00011 2.58613 R10 2.55790 0.00000 0.00000 0.00003 0.00003 2.55794 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04795 0.00000 0.00000 0.00002 0.00002 2.04797 R14 2.04602 0.00000 0.00000 0.00001 0.00001 2.04603 R15 2.04710 0.00000 0.00000 0.00000 0.00000 2.04711 R16 3.97362 -0.00001 0.00000 -0.00055 -0.00055 3.97307 R17 2.04948 0.00000 0.00000 0.00002 0.00002 2.04950 R18 2.74359 0.00003 0.00000 0.00018 0.00018 2.74377 R19 2.69452 0.00001 0.00000 0.00007 0.00007 2.69459 R20 4.08146 -0.00001 0.00000 -0.00019 -0.00019 4.08127 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10861 A2 2.12096 0.00000 0.00000 -0.00001 -0.00001 2.12095 A3 2.05360 0.00000 0.00000 0.00001 0.00001 2.05361 A4 2.12232 0.00000 0.00000 -0.00002 -0.00002 2.12230 A5 2.11814 0.00000 0.00000 0.00000 0.00000 2.11814 A6 2.04272 0.00000 0.00000 0.00002 0.00002 2.04274 A7 2.05206 0.00000 0.00000 0.00003 0.00003 2.05209 A8 2.10225 0.00000 0.00000 0.00002 0.00002 2.10226 A9 2.12206 0.00000 0.00000 -0.00005 -0.00005 2.12201 A10 2.06088 0.00000 0.00000 0.00002 0.00002 2.06090 A11 2.11242 0.00001 0.00000 -0.00003 -0.00003 2.11238 A12 2.10318 -0.00001 0.00000 0.00001 0.00001 2.10319 A13 2.12376 0.00000 0.00000 -0.00002 -0.00002 2.12375 A14 2.04142 0.00000 0.00000 0.00002 0.00002 2.04144 A15 2.11796 0.00000 0.00000 0.00000 0.00000 2.11795 A16 2.09827 0.00000 0.00000 -0.00001 -0.00001 2.09826 A17 2.05757 0.00000 0.00000 0.00002 0.00002 2.05759 A18 2.12732 0.00000 0.00000 -0.00001 -0.00001 2.12731 A19 2.14314 0.00000 0.00000 -0.00004 -0.00004 2.14310 A20 2.11782 0.00000 0.00000 -0.00004 -0.00004 2.11778 A21 1.96299 0.00000 0.00000 0.00001 0.00001 1.96300 A22 2.13292 -0.00001 0.00000 -0.00004 -0.00004 2.13288 A23 1.70427 0.00001 0.00000 -0.00004 -0.00004 1.70423 A24 2.16414 0.00000 0.00000 -0.00001 -0.00001 2.16413 A25 1.74811 0.00000 0.00000 0.00009 0.00009 1.74819 A26 1.97860 0.00000 0.00000 0.00002 0.00002 1.97863 A27 2.27712 0.00000 0.00000 -0.00016 -0.00016 2.27695 A28 2.11819 0.00001 0.00000 -0.00003 -0.00003 2.11816 A29 1.98701 0.00000 0.00000 -0.00012 -0.00012 1.98689 D1 -0.01472 0.00000 0.00000 -0.00002 -0.00002 -0.01474 D2 3.12839 0.00000 0.00000 -0.00003 -0.00003 3.12836 D3 3.13228 0.00000 0.00000 0.00000 0.00000 3.13227 D4 -0.00780 0.00000 0.00000 -0.00002 -0.00002 -0.00782 D5 0.00155 0.00000 0.00000 0.00001 0.00001 0.00156 D6 -3.13266 0.00000 0.00000 0.00002 0.00002 -3.13265 D7 3.13794 0.00000 0.00000 0.00000 0.00000 3.13793 D8 0.00373 0.00000 0.00000 0.00000 0.00000 0.00373 D9 0.00305 0.00000 0.00000 0.00000 0.00000 0.00305 D10 3.02138 0.00000 0.00000 -0.00004 -0.00004 3.02134 D11 -3.14000 0.00000 0.00000 0.00002 0.00002 -3.13998 D12 -0.12167 0.00000 0.00000 -0.00002 -0.00002 -0.12169 D13 0.02044 0.00000 0.00000 0.00002 0.00002 0.02045 D14 3.03840 0.00000 0.00000 0.00002 0.00002 3.03843 D15 -2.99640 0.00000 0.00000 0.00005 0.00005 -2.99635 D16 0.02156 0.00000 0.00000 0.00006 0.00006 0.02162 D17 2.79841 0.00000 0.00000 -0.00014 -0.00014 2.79827 D18 0.04724 0.00000 0.00000 0.00009 0.00009 0.04733 D19 -0.47147 0.00000 0.00000 -0.00018 -0.00018 -0.47165 D20 3.06054 0.00000 0.00000 0.00005 0.00005 3.06060 D21 -0.03416 0.00000 0.00000 -0.00002 -0.00002 -0.03418 D22 3.11816 0.00000 0.00000 -0.00002 -0.00002 3.11814 D23 -3.05281 0.00000 0.00000 -0.00002 -0.00002 -3.05283 D24 0.09951 0.00000 0.00000 -0.00002 -0.00002 0.09949 D25 -2.90568 0.00000 0.00000 -0.00008 -0.00008 -2.90577 D26 -1.03553 0.00000 0.00000 -0.00002 -0.00002 -1.03555 D27 0.37621 0.00001 0.00000 0.00013 0.00013 0.37634 D28 0.10930 0.00000 0.00000 -0.00008 -0.00008 0.10922 D29 1.97945 0.00000 0.00000 -0.00001 -0.00001 1.97944 D30 -2.89199 0.00001 0.00000 0.00014 0.00014 -2.89186 D31 0.02337 0.00000 0.00000 0.00001 0.00001 0.02338 D32 -3.12591 0.00000 0.00000 0.00000 0.00000 -3.12590 D33 -3.12941 0.00000 0.00000 0.00001 0.00001 -3.12941 D34 0.00449 0.00000 0.00000 0.00000 0.00000 0.00449 D35 0.69720 0.00001 0.00000 0.00017 0.00017 0.69737 D36 2.87498 0.00001 0.00000 0.00014 0.00014 2.87512 D37 -1.78158 0.00000 0.00000 0.00006 0.00006 -1.78151 D38 -2.34459 0.00000 0.00000 0.00006 0.00006 -2.34454 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000760 0.001800 YES RMS Displacement 0.000138 0.001200 YES Predicted change in Energy=-3.600235D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4596 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3685 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0837 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0827 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,16) 2.1028 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0845 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4518 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4259 -DE/DX = 0.0 ! ! R20 R(16,18) 2.1598 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8149 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.522 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6624 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6001 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3608 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0391 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5741 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4499 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5852 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0796 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0325 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5035 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6827 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9645 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3499 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2218 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.8903 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8864 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.7931 -DE/DX = 0.0 ! ! A20 A(3,10,19) 121.3423 -DE/DX = 0.0 ! ! A21 A(7,10,19) 112.4711 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.2074 -DE/DX = 0.0 ! ! A23 A(4,11,16) 97.6474 -DE/DX = 0.0 ! ! A24 A(4,11,18) 123.996 -DE/DX = 0.0 ! ! A25 A(14,11,16) 100.1591 -DE/DX = 0.0 ! ! A26 A(14,11,18) 113.3657 -DE/DX = 0.0 ! ! A27 A(16,15,17) 130.4691 -DE/DX = 0.0 ! ! A28 A(11,16,15) 121.3631 -DE/DX = 0.0 ! ! A29 A(15,16,18) 113.8473 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.8435 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.2436 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.4662 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.4467 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0885 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.4884 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7905 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2135 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.1748 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.1121 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.9087 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -6.9714 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.1709 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 174.0877 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -171.6813 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 1.2355 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 160.3372 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) 2.7069 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -27.0135 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 175.3562 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.957 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.6574 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.9129 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 5.7016 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.4835 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) -59.3314 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 21.5553 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 6.2623 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) 113.4144 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -165.699 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.3392 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -179.1012 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.3021 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.2575 -DE/DX = 0.0 ! ! D35 D(4,11,16,15) 39.9465 -DE/DX = 0.0 ! ! D36 D(14,11,16,15) 164.7242 -DE/DX = 0.0 ! ! D37 D(17,15,16,11) -102.0768 -DE/DX = 0.0 ! ! 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EVEN IF HE HAS NO PARTICULAR AXE TO GRIND, HE IS LIKELY TO HAVE A DISTINCTIVE WAY OF VIEWING NATURE. -- JOHN LOSEE Job cpu time: 0 days 0 hours 0 minutes 52.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 19 22:51:16 2017.