Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1704. 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 21-Feb-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\j mol-ts-pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine p op=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=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; 1/5=1,14=-1,18=20,26=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 0.65608 -0.72979 -0.64531 C 0.6562 0.73005 -0.64515 C 1.80185 1.41355 -0.05859 C 2.85298 0.72382 0.44658 C 2.8529 -0.72416 0.44634 C 1.80166 -1.41361 -0.05899 C -0.48525 -1.41294 -0.99083 C -0.48497 1.41347 -0.99056 H 1.78419 2.5033 -0.05861 H 3.71973 1.23154 0.86853 H 3.71964 -1.23212 0.86803 H 1.78389 -2.50335 -0.05939 H -1.17755 -1.09196 -1.76341 H -1.1775 1.09266 -1.76298 S -1.81089 -0.00008 0.37042 O -1.42223 -0.00027 1.74028 O -3.12576 0.00007 -0.18073 H -0.60172 -2.46531 -0.75837 H -0.60126 2.46582 -0.75795 Add virtual bond connecting atoms S15 and C7 Dist= 4.47D+00. Add virtual bond connecting atoms S15 and C8 Dist= 4.48D+00. Add virtual bond connecting atoms S15 and H13 Dist= 4.69D+00. Add virtual bond connecting atoms S15 and H14 Dist= 4.69D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4573 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3743 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3549 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.448 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0859 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.3678 calculate D2E/DX2 analytically ! ! R15 R(7,18) 1.084 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0859 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.3682 calculate D2E/DX2 analytically ! ! R18 R(8,19) 1.084 calculate D2E/DX2 analytically ! ! R19 R(13,15) 2.4792 calculate D2E/DX2 analytically ! ! R20 R(14,15) 2.4792 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.4239 calculate D2E/DX2 analytically ! ! R22 R(15,17) 1.4257 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9778 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8138 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3817 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9771 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.815 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3806 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4124 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.1425 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4376 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5941 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6235 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.7817 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5941 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.7818 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6235 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4123 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.1427 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4374 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 124.1526 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 91.3635 calculate D2E/DX2 analytically ! ! A21 A(1,7,18) 121.1911 calculate D2E/DX2 analytically ! ! A22 A(13,7,18) 111.7793 calculate D2E/DX2 analytically ! ! A23 A(15,7,18) 113.3181 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 124.1554 calculate D2E/DX2 analytically ! ! A25 A(2,8,15) 91.3551 calculate D2E/DX2 analytically ! ! A26 A(2,8,19) 121.1929 calculate D2E/DX2 analytically ! ! A27 A(14,8,19) 111.779 calculate D2E/DX2 analytically ! ! A28 A(15,8,19) 113.333 calculate D2E/DX2 analytically ! ! A29 A(7,15,8) 73.2807 calculate D2E/DX2 analytically ! ! A30 A(7,15,14) 67.9918 calculate D2E/DX2 analytically ! ! A31 A(7,15,16) 113.5891 calculate D2E/DX2 analytically ! ! A32 A(7,15,17) 107.1067 calculate D2E/DX2 analytically ! ! A33 A(8,15,13) 67.9897 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 113.5861 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 107.1053 calculate D2E/DX2 analytically ! ! A36 A(13,15,14) 52.2823 calculate D2E/DX2 analytically ! ! A37 A(13,15,16) 139.307 calculate D2E/DX2 analytically ! ! A38 A(13,15,17) 84.4292 calculate D2E/DX2 analytically ! ! A39 A(14,15,16) 139.3021 calculate D2E/DX2 analytically ! ! A40 A(14,15,17) 84.4287 calculate D2E/DX2 analytically ! ! A41 A(16,15,17) 128.5816 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0048 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.7366 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.7306 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0012 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.4464 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.5396 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -171.0124 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 9.9735 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 36.8471 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -45.4469 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,18) -163.9539 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -153.7751 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 123.9308 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,18) 5.4238 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.4517 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.5292 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 171.0144 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -9.9665 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -36.8275 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 45.4385 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,19) 163.9584 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 153.7984 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -123.9356 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,19) -5.4156 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.4849 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 178.8065 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.5382 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.1704 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0041 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.7259 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.7154 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) -0.0064 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.4884 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.5399 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -178.8007 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.171 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 50.3974 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,14) 77.1589 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,16) -58.5511 calculate D2E/DX2 analytically ! ! D40 D(1,7,15,17) 153.6285 calculate D2E/DX2 analytically ! ! D41 D(18,7,15,8) 175.4534 calculate D2E/DX2 analytically ! ! D42 D(18,7,15,14) -157.7852 calculate D2E/DX2 analytically ! ! D43 D(18,7,15,16) 66.5049 calculate D2E/DX2 analytically ! ! D44 D(18,7,15,17) -81.3155 calculate D2E/DX2 analytically ! ! D45 D(2,8,15,7) -50.3978 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,13) -77.1608 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) 58.5544 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) -153.6308 calculate D2E/DX2 analytically ! ! D49 D(19,8,15,7) -175.4562 calculate D2E/DX2 analytically ! ! D50 D(19,8,15,13) 157.7808 calculate D2E/DX2 analytically ! ! D51 D(19,8,15,16) -66.504 calculate D2E/DX2 analytically ! ! D52 D(19,8,15,17) 81.3108 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656079 -0.729791 -0.645305 2 6 0 0.656197 0.730049 -0.645154 3 6 0 1.801852 1.413548 -0.058590 4 6 0 2.852975 0.723820 0.446582 5 6 0 2.852896 -0.724162 0.446341 6 6 0 1.801659 -1.413607 -0.058986 7 6 0 -0.485245 -1.412943 -0.990834 8 6 0 -0.484972 1.413467 -0.990555 9 1 0 1.784191 2.503296 -0.058611 10 1 0 3.719729 1.231539 0.868532 11 1 0 3.719642 -1.232117 0.868026 12 1 0 1.783893 -2.503354 -0.059392 13 1 0 -1.177545 -1.091961 -1.763405 14 1 0 -1.177496 1.092660 -1.762983 15 16 0 -1.810886 -0.000078 0.370421 16 8 0 -1.422225 -0.000274 1.740284 17 8 0 -3.125764 0.000073 -0.180732 18 1 0 -0.601718 -2.465306 -0.758370 19 1 0 -0.601260 2.465815 -0.757949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459840 0.000000 3 C 2.500186 1.457310 0.000000 4 C 2.851588 2.453112 1.354911 0.000000 5 C 2.453106 2.851592 2.435047 1.447982 0.000000 6 C 1.457302 2.500187 2.827155 2.435048 1.354913 7 C 1.374303 2.452509 3.753524 4.216116 3.699064 8 C 2.452499 1.374274 2.469438 3.699036 4.216099 9 H 3.474147 2.181928 1.089891 2.136365 3.437091 10 H 3.940110 3.453689 2.137974 1.089533 2.180461 11 H 3.453682 3.940115 3.396480 2.180462 1.089534 12 H 2.181922 3.474149 3.916943 3.437092 2.136365 13 H 2.177956 2.816525 4.249797 4.942286 4.611150 14 H 2.816475 2.177948 3.447381 4.611173 4.942268 15 S 2.765881 2.766040 3.903110 4.720321 4.720267 16 O 3.246934 3.247079 3.953418 4.524965 4.524927 17 O 3.879545 3.879663 5.127790 6.054969 6.054925 18 H 2.146357 3.435908 4.616530 4.853590 4.051823 19 H 3.435911 2.146347 2.715017 4.051812 4.853603 6 7 8 9 10 6 C 0.000000 7 C 2.469468 0.000000 8 C 3.753512 2.826410 0.000000 9 H 3.916942 4.621288 2.684278 0.000000 10 H 3.396480 5.303992 4.600958 2.494648 0.000000 11 H 2.137978 4.600993 5.303981 4.307892 2.463656 12 H 1.089892 2.684319 4.621288 5.006650 4.307892 13 H 3.447341 1.085898 2.711849 4.960250 6.025698 14 H 4.249746 2.711729 1.085887 3.696805 5.561202 15 S 3.902939 2.367811 2.368209 4.401764 5.687943 16 O 3.953266 3.214432 3.214745 4.448032 5.358825 17 O 5.127652 3.102454 3.102786 5.512594 7.034077 18 H 2.715038 1.084008 3.887470 5.556008 5.915097 19 H 4.616545 3.887475 1.084004 2.486133 4.779103 11 12 13 14 15 11 H 0.000000 12 H 2.494649 0.000000 13 H 5.561161 3.696729 0.000000 14 H 6.025675 4.960178 2.184621 0.000000 15 S 5.687906 4.401541 2.479222 2.479248 0.000000 16 O 5.358831 4.447857 3.677973 3.677945 1.423932 17 O 7.034044 5.512404 2.737325 2.737337 1.425719 18 H 4.779129 2.486193 1.796594 3.741643 2.968772 19 H 5.915124 5.556040 3.741766 1.796579 2.969350 16 17 18 19 16 O 0.000000 17 O 2.567557 0.000000 18 H 3.604565 3.575272 0.000000 19 H 3.605100 3.575777 4.931121 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 0.656079 -0.729791 -0.645305 2 6 0 0.656197 0.730049 -0.645154 3 6 0 1.801852 1.413548 -0.058590 4 6 0 2.852975 0.723820 0.446582 5 6 0 2.852896 -0.724162 0.446341 6 6 0 1.801659 -1.413607 -0.058986 7 6 0 -0.485245 -1.412943 -0.990834 8 6 0 -0.484972 1.413467 -0.990555 9 1 0 1.784191 2.503296 -0.058611 10 1 0 3.719729 1.231539 0.868532 11 1 0 3.719642 -1.232117 0.868026 12 1 0 1.783893 -2.503354 -0.059392 13 1 0 -1.177545 -1.091961 -1.763405 14 1 0 -1.177496 1.092660 -1.762983 15 16 0 -1.810886 -0.000078 0.370421 16 8 0 -1.422225 -0.000274 1.740284 17 8 0 -3.125764 0.000073 -0.180732 18 1 0 -0.601718 -2.465306 -0.758370 19 1 0 -0.601260 2.465815 -0.757949 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053354 0.7010695 0.6545872 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.239809670928 -1.379105247612 -1.219449593337 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.240032837552 1.379592550205 -1.219164244691 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 3.405007114103 2.671218331878 -0.110718925281 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 5.391341631537 1.367821176854 0.843917804721 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 5.391192165686 -1.368468248484 0.843462380723 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 3.404642050421 -2.671330353317 -0.111467256829 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 C7 Shell 7 SP 6 bf 25 - 28 -0.916980201698 -2.670075294847 -1.872404774307 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 C8 Shell 8 SP 6 bf 29 - 32 -0.916463960017 2.671065544369 -1.871877540716 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 H9 Shell 9 S 6 bf 33 - 33 3.371632794446 4.730543607903 -0.110758609530 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 7.029269378353 2.327270933074 1.641287746492 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 H11 Shell 11 S 6 bf 35 - 35 7.029104670197 -2.328364192556 1.640331545069 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 H12 Shell 12 S 6 bf 36 - 36 3.371069042368 -4.730653735273 -0.112234485639 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 -2.225237564151 -2.063507136403 -3.332352382516 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 -2.225144699791 2.064828257742 -3.331554918088 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 -3.422078469041 -0.000147219618 0.699994372715 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 -2.687615620532 -0.000517653580 3.288660282288 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -5.906837787179 0.000138290200 -0.341533854604 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 -1.137082402567 -4.658753142953 -1.433111478552 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 -1.136216303567 4.659715075112 -1.432315903850 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 337.7088467225 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400174494115E-02 A.U. after 22 cycles NFock= 21 Conv=0.32D-08 -V/T= 1.0001 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 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= 57 RMS=1.45D-02 Max=1.63D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.80D-03 Max=8.03D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.65D-03 Max=3.10D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.23D-04 Max=6.02D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.65D-05 Max=8.38D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.04D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.99D-06 Max=7.49D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.19D-06 Max=1.86D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.36D-07 Max=3.46D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 35 RMS=7.04D-08 Max=7.43D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.33D-08 Max=1.47D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.52D-09 Max=3.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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 -- -1.17910 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55255 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52192 -0.51226 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32946 -0.32942 Alpha virt. eigenvalues -- -0.05484 -0.01559 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15965 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28953 0.29294 Alpha virt. eigenvalues -- 0.30122 0.30211 0.33742 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17910 -1.10952 -1.09179 -1.03167 -0.99733 1 1 C 1S 0.06065 0.41303 -0.05951 -0.25027 0.30072 2 1PX -0.02543 0.02947 -0.00345 0.18556 0.00026 3 1PY 0.01003 0.06034 -0.00580 -0.02710 -0.20439 4 1PZ 0.00349 0.03335 0.00417 0.06582 0.01896 5 2 C 1S 0.06064 0.41304 -0.05952 -0.25027 -0.30074 6 1PX -0.02542 0.02945 -0.00344 0.18556 -0.00028 7 1PY -0.01003 -0.06035 0.00580 0.02705 -0.20439 8 1PZ 0.00349 0.03334 0.00417 0.06583 -0.01901 9 3 C 1S 0.01805 0.32675 -0.04893 0.17463 -0.38235 10 1PX -0.00965 -0.01728 -0.00022 0.15219 0.03734 11 1PY -0.00712 -0.11650 0.01661 -0.06356 0.00331 12 1PZ -0.00276 -0.00816 0.00171 0.06942 0.01755 13 4 C 1S 0.00847 0.29620 -0.04775 0.38777 -0.17280 14 1PX -0.00569 -0.09897 0.01414 -0.03797 0.07632 15 1PY -0.00161 -0.04476 0.00722 -0.06443 -0.11992 16 1PZ -0.00227 -0.04784 0.00737 -0.01982 0.03665 17 5 C 1S 0.00847 0.29619 -0.04775 0.38777 0.17281 18 1PX -0.00569 -0.09897 0.01414 -0.03796 -0.07634 19 1PY 0.00161 0.04479 -0.00722 0.06444 -0.11990 20 1PZ -0.00227 -0.04782 0.00737 -0.01979 -0.03669 21 6 C 1S 0.01805 0.32675 -0.04893 0.17463 0.38235 22 1PX -0.00965 -0.01726 -0.00023 0.15220 -0.03733 23 1PY 0.00713 0.11651 -0.01661 0.06352 0.00332 24 1PZ -0.00276 -0.00812 0.00171 0.06943 -0.01754 25 7 C 1S 0.06750 0.19936 -0.05038 -0.31642 0.30271 26 1PX -0.00851 0.08853 0.00024 -0.05478 0.09978 27 1PY 0.02723 0.06518 -0.01342 -0.07967 -0.00186 28 1PZ 0.01849 0.02934 0.00669 -0.00869 0.03426 29 8 C 1S 0.06747 0.19936 -0.05038 -0.31640 -0.30271 30 1PX -0.00850 0.08852 0.00023 -0.05477 -0.09979 31 1PY -0.02723 -0.06520 0.01342 0.07969 -0.00182 32 1PZ 0.01847 0.02933 0.00668 -0.00868 -0.03427 33 9 H 1S 0.00608 0.09961 -0.01536 0.04584 -0.17474 34 10 H 1S 0.00150 0.08382 -0.01415 0.14412 -0.06974 35 11 H 1S 0.00150 0.08382 -0.01415 0.14412 0.06975 36 12 H 1S 0.00608 0.09961 -0.01536 0.04584 0.17474 37 13 H 1S 0.03844 0.06965 -0.03630 -0.14306 0.09384 38 14 H 1S 0.03844 0.06965 -0.03630 -0.14305 -0.09383 39 15 S 1S 0.63389 -0.02776 -0.00744 -0.02251 0.00001 40 1PX -0.15146 0.12069 0.30230 -0.09627 0.00002 41 1PY -0.00002 -0.00001 -0.00006 0.00001 -0.04853 42 1PZ 0.14318 0.00134 0.36670 0.07495 -0.00003 43 1D 0 0.04156 0.00556 0.07700 0.00422 0.00000 44 1D+1 0.07305 -0.01519 -0.00933 0.01605 0.00000 45 1D-1 -0.00002 0.00000 -0.00001 0.00000 0.00366 46 1D+2 0.05202 -0.01258 -0.04377 0.00717 0.00000 47 1D-2 -0.00002 0.00000 0.00001 0.00000 -0.00448 48 16 O 1S 0.44563 0.02129 0.58786 0.06684 -0.00002 49 1PX -0.09690 0.01912 -0.02871 -0.02636 0.00001 50 1PY 0.00003 0.00000 0.00002 0.00000 -0.01147 51 1PZ -0.24614 -0.00873 -0.18224 -0.00623 0.00000 52 17 O 1S 0.42851 -0.15821 -0.57018 0.08785 -0.00001 53 1PX 0.22781 -0.04859 -0.17944 0.00867 0.00000 54 1PY -0.00003 0.00001 0.00002 0.00000 -0.01147 55 1PZ 0.12378 -0.03186 -0.04360 0.03046 -0.00001 56 18 H 1S 0.02309 0.06507 -0.01685 -0.10629 0.14077 57 19 H 1S 0.02307 0.06507 -0.01685 -0.10628 -0.14077 6 7 8 9 10 O O O O O Eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 1 1 C 1S 0.13117 -0.19808 0.20641 -0.21136 -0.02933 2 1PX -0.15860 -0.21370 -0.04181 -0.13352 0.03371 3 1PY -0.08665 -0.07069 0.31043 0.12612 0.04744 4 1PZ -0.05865 -0.08260 -0.03361 -0.06266 0.05934 5 2 C 1S -0.13123 -0.19803 0.20639 0.21131 -0.02973 6 1PX 0.15856 -0.21371 -0.04186 0.13363 0.03342 7 1PY -0.08668 0.07077 -0.31043 0.12596 -0.04769 8 1PZ 0.05864 -0.08260 -0.03368 0.06282 0.05919 9 3 C 1S 0.28199 -0.18683 -0.29078 0.12662 0.03949 10 1PX 0.16704 0.14965 -0.01808 -0.26164 0.01112 11 1PY -0.01301 0.01752 -0.19786 0.01174 -0.01231 12 1PZ 0.07695 0.07985 -0.01356 -0.13104 0.01568 13 4 C 1S 0.28040 0.29486 0.10220 -0.24447 -0.03360 14 1PX -0.06405 0.15313 0.10912 -0.06763 -0.05669 15 1PY 0.18573 -0.11620 -0.20263 -0.15081 0.03140 16 1PZ -0.03181 0.07637 0.05053 -0.03391 -0.02278 17 5 C 1S -0.28034 0.29491 0.10219 0.24440 -0.03408 18 1PX 0.06409 0.15314 0.10914 0.06750 -0.05684 19 1PY 0.18573 0.11612 0.20261 -0.15088 -0.03109 20 1PZ 0.03187 0.07640 0.05059 0.03380 -0.02286 21 6 C 1S -0.28201 -0.18680 -0.29078 -0.12655 0.03976 22 1PX -0.16702 0.14970 -0.01808 0.26166 0.01061 23 1PY -0.01296 -0.01756 0.19787 0.01172 0.01228 24 1PZ -0.07692 0.07986 -0.01351 0.13106 0.01543 25 7 C 1S 0.35981 0.28076 -0.16837 0.24329 -0.08860 26 1PX 0.03076 -0.10642 0.06146 -0.20063 -0.06976 27 1PY -0.00316 -0.01002 0.17412 -0.06874 0.05508 28 1PZ 0.00222 -0.04933 0.01184 -0.08757 0.04792 29 8 C 1S -0.35977 0.28081 -0.16837 -0.24350 -0.08806 30 1PX -0.03079 -0.10640 0.06142 0.20050 -0.07014 31 1PY -0.00314 0.01005 -0.17413 -0.06889 -0.05492 32 1PZ -0.00223 -0.04933 0.01179 0.08766 0.04768 33 9 H 1S 0.11675 -0.07305 -0.24978 0.06685 0.00915 34 10 H 1S 0.13798 0.18814 0.05355 -0.19405 -0.03979 35 11 H 1S -0.13795 0.18817 0.05354 0.19396 -0.04018 36 12 H 1S -0.11676 -0.07304 -0.24978 -0.06685 0.00929 37 13 H 1S 0.14830 0.19271 -0.08305 0.20660 -0.02110 38 14 H 1S -0.14827 0.19274 -0.08303 -0.20668 -0.02064 39 15 S 1S 0.00003 0.09480 -0.00701 0.00052 0.50447 40 1PX 0.00003 0.08010 0.00407 0.00008 0.06771 41 1PY -0.06997 -0.00001 0.00002 -0.09164 0.00009 42 1PZ -0.00004 -0.07203 0.00410 -0.00009 -0.05750 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1.13337 30 1PX 1.05873 31 1PY 1.13171 32 1PZ 1.08884 33 9 H 1S 0.84451 34 10 H 1S 0.84977 35 11 H 1S 0.84977 36 12 H 1S 0.84451 37 13 H 1S 0.82429 38 14 H 1S 0.82430 39 15 S 1S 1.80177 40 1PX 0.81613 41 1PY 0.75528 42 1PZ 0.80749 43 1D 0 0.10739 44 1D+1 0.20228 45 1D-1 0.05507 46 1D+2 0.06768 47 1D-2 0.04649 48 16 O 1S 1.87481 49 1PX 1.66816 50 1PY 1.63617 51 1PZ 1.46477 52 17 O 1S 1.87419 53 1PX 1.51521 54 1PY 1.64442 55 1PZ 1.63907 56 18 H 1S 0.83412 57 19 H 1S 0.83411 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948811 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948767 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172176 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125512 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125517 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172167 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 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C 4.412646 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412647 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844513 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849773 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849773 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844515 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 0.824289 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824298 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659572 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.643909 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.672885 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834116 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 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 0.834115 Mulliken charges: 1 1 C 0.051189 2 C 0.051233 3 C -0.172176 4 C -0.125512 5 C -0.125517 6 C -0.172167 7 C -0.412646 8 C -0.412647 9 H 0.155487 10 H 0.150227 11 H 0.150227 12 H 0.155485 13 H 0.175711 14 H 0.175702 15 S 1.340428 16 O -0.643909 17 O -0.672885 18 H 0.165884 19 H 0.165885 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051189 2 C 0.051233 3 C -0.016689 4 C 0.024715 5 C 0.024710 6 C -0.016682 7 C -0.071051 8 C -0.071060 15 S 1.340428 16 O -0.643909 17 O -0.672885 APT charges: 1 1 C 0.051189 2 C 0.051233 3 C -0.172176 4 C -0.125512 5 C -0.125517 6 C -0.172167 7 C -0.412646 8 C -0.412647 9 H 0.155487 10 H 0.150227 11 H 0.150227 12 H 0.155485 13 H 0.175711 14 H 0.175702 15 S 1.340428 16 O -0.643909 17 O -0.672885 18 H 0.165884 19 H 0.165885 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.051189 2 C 0.051233 3 C -0.016689 4 C 0.024715 5 C 0.024710 6 C -0.016682 7 C -0.071051 8 C -0.071060 15 S 1.340428 16 O -0.643909 17 O -0.672885 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2229 Y= 0.0000 Z= -1.9525 Tot= 3.7682 N-N= 3.377088467225D+02 E-N=-6.035166151408D+02 KE=-3.434118521855D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179096 -0.911275 2 O -1.109518 -1.101035 3 O -1.091791 -0.871254 4 O -1.031672 -1.024891 5 O -0.997330 -1.002862 6 O -0.910144 -0.910248 7 O -0.858973 -0.859475 8 O -0.782181 -0.777058 9 O -0.736734 -0.735603 10 O -0.731253 -0.607865 11 O -0.640870 -0.624413 12 O -0.619890 -0.575836 13 O -0.601199 -0.606864 14 O -0.554953 -0.472069 15 O -0.552545 -0.403022 16 O -0.541596 -0.426802 17 O -0.537173 -0.519978 18 O -0.532719 -0.426751 19 O -0.521924 -0.533827 20 O -0.512257 -0.481298 21 O -0.481914 -0.442143 22 O -0.466792 -0.448289 23 O -0.443620 -0.438846 24 O -0.435143 -0.269251 25 O -0.431659 -0.268670 26 O -0.415217 -0.381820 27 O -0.398901 -0.404878 28 O -0.329464 -0.303674 29 O -0.329418 -0.340596 30 V -0.054841 -0.293508 31 V -0.015587 -0.176835 32 V 0.016248 -0.263520 33 V 0.027783 -0.230583 34 V 0.046744 -0.097465 35 V 0.082052 -0.238585 36 V 0.102037 -0.037337 37 V 0.130768 -0.214233 38 V 0.134064 -0.206933 39 V 0.148558 -0.229270 40 V 0.159654 -0.195997 41 V 0.169936 -0.217924 42 V 0.175800 -0.197584 43 V 0.183565 -0.207580 44 V 0.196616 -0.235349 45 V 0.197516 -0.222738 46 V 0.201912 -0.240601 47 V 0.204240 -0.244153 48 V 0.208172 -0.268417 49 V 0.213878 -0.230408 50 V 0.215100 -0.230319 51 V 0.215316 -0.232410 52 V 0.220596 -0.224941 53 V 0.289530 -0.077375 54 V 0.292937 -0.123732 55 V 0.301223 -0.085606 56 V 0.302108 -0.106762 57 V 0.337418 -0.036232 Total kinetic energy from orbitals=-3.434118521855D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 131.068 -0.005 83.335 27.276 -0.001 56.608 Calling FoFJK, ICntrl= 100147 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 -0.000010714 -0.000005623 -0.000000745 2 6 -0.000008869 -0.000000441 0.000008664 3 6 0.000001916 0.000000070 0.000002033 4 6 -0.000000960 0.000002024 -0.000000203 5 6 0.000000219 -0.000002470 -0.000001603 6 6 0.000001914 -0.000000630 -0.000000075 7 6 0.000010231 -0.000000425 -0.000005799 8 6 -0.000003347 -0.000000158 -0.000008414 9 1 0.000000095 0.000000289 -0.000000286 10 1 0.000001056 0.000000197 -0.000001072 11 1 -0.000000649 0.000000066 0.000000828 12 1 -0.000001218 0.000000069 0.000002273 13 1 0.000001364 0.000000150 0.000001294 14 1 0.000002447 0.000002281 -0.000002604 15 16 0.000005553 0.000009201 0.000006146 16 8 0.000002445 -0.000002000 -0.000001211 17 8 0.000000418 -0.000001316 -0.000000737 18 1 -0.000000133 0.000000393 -0.000000711 19 1 -0.000001768 -0.000001676 0.000002222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010714 RMS 0.000003645 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011418 RMS 0.000002288 Search for a saddle point. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04102 0.00609 0.00667 0.00731 0.00844 Eigenvalues --- 0.00852 0.01085 0.01490 0.01655 0.01704 Eigenvalues --- 0.01807 0.01998 0.02112 0.02234 0.02322 Eigenvalues --- 0.02566 0.02862 0.03017 0.03282 0.03590 Eigenvalues --- 0.03694 0.04569 0.06615 0.07902 0.10307 Eigenvalues --- 0.10512 0.10922 0.11043 0.11049 0.11630 Eigenvalues --- 0.14792 0.14917 0.15918 0.22737 0.23391 Eigenvalues --- 0.25951 0.26188 0.26916 0.27074 0.27523 Eigenvalues --- 0.27988 0.30575 0.35678 0.38932 0.42781 Eigenvalues --- 0.49748 0.52278 0.55779 0.59524 0.63731 Eigenvalues --- 0.70387 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D19 D12 1 -0.52918 -0.52915 0.29143 -0.29139 0.24288 D22 R20 R19 A29 R3 1 -0.24286 -0.11443 -0.11443 0.10812 0.09885 RFO step: Lambda0=7.616823838D-14 Lambda=-1.43781611D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014346 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 2.75870 0.00000 0.00000 0.00000 0.00000 2.75870 R2 2.75390 0.00000 0.00000 0.00001 0.00001 2.75391 R3 2.59706 -0.00001 0.00000 -0.00003 -0.00003 2.59703 R4 2.75392 0.00000 0.00000 -0.00001 -0.00001 2.75391 R5 2.59700 0.00000 0.00000 0.00003 0.00003 2.59703 R6 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05205 0.00000 0.00000 -0.00002 -0.00002 2.05203 R14 4.47451 0.00000 0.00000 0.00032 0.00032 4.47484 R15 2.04848 0.00000 0.00000 -0.00001 -0.00001 2.04847 R16 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R17 4.47527 -0.00001 0.00000 -0.00043 -0.00043 4.47484 R18 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R19 4.68505 0.00000 0.00000 0.00021 0.00021 4.68526 R20 4.68510 0.00001 0.00000 0.00016 0.00016 4.68526 R21 2.69084 0.00000 0.00000 0.00001 0.00001 2.69085 R22 2.69422 0.00000 0.00000 0.00000 0.00000 2.69421 A1 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A2 2.09115 0.00000 0.00000 0.00000 0.00000 2.09115 A3 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A4 2.05909 0.00000 0.00000 0.00001 0.00001 2.05910 A5 2.09117 0.00000 0.00000 -0.00002 -0.00002 2.09115 A6 2.11849 0.00000 0.00000 0.00002 0.00002 2.11851 A7 2.11905 0.00000 0.00000 0.00000 0.00000 2.11904 A8 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11905 0.00000 0.00000 0.00000 0.00000 2.11904 A17 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.16687 0.00000 0.00000 0.00002 0.00002 2.16689 A20 1.59459 -0.00001 0.00000 -0.00019 -0.00019 1.59440 A21 2.11518 0.00000 0.00000 0.00002 0.00002 2.11521 A22 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A23 1.97777 0.00000 0.00000 0.00011 0.00011 1.97789 A24 2.16692 0.00000 0.00000 -0.00003 -0.00003 2.16689 A25 1.59445 -0.00001 0.00000 -0.00004 -0.00004 1.59440 A26 2.11521 0.00000 0.00000 -0.00001 -0.00001 2.11521 A27 1.95091 0.00000 0.00000 0.00000 0.00000 1.95092 A28 1.97803 0.00000 0.00000 -0.00015 -0.00015 1.97789 A29 1.27899 0.00000 0.00000 0.00001 0.00001 1.27900 A30 1.18668 0.00000 0.00000 -0.00006 -0.00006 1.18662 A31 1.98250 0.00000 0.00000 -0.00009 -0.00009 1.98242 A32 1.86937 0.00000 0.00000 0.00004 0.00004 1.86940 A33 1.18664 0.00000 0.00000 -0.00002 -0.00002 1.18662 A34 1.98245 0.00000 0.00000 -0.00004 -0.00004 1.98242 A35 1.86934 0.00000 0.00000 0.00006 0.00006 1.86940 A36 0.91250 0.00000 0.00000 -0.00007 -0.00007 0.91243 A37 2.43137 0.00000 0.00000 -0.00011 -0.00011 2.43125 A38 1.47357 0.00000 0.00000 0.00009 0.00009 1.47366 A39 2.43128 0.00000 0.00000 -0.00003 -0.00003 2.43125 A40 1.47356 0.00000 0.00000 0.00010 0.00010 1.47366 A41 2.24417 0.00000 0.00000 0.00001 0.00001 2.24419 D1 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D2 -2.96246 0.00000 0.00000 0.00002 0.00002 -2.96244 D3 2.96236 0.00000 0.00000 0.00009 0.00009 2.96244 D4 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D5 -0.02524 0.00000 0.00000 -0.00010 -0.00010 -0.02534 D6 3.13356 0.00000 0.00000 -0.00015 -0.00015 3.13341 D7 -2.98473 0.00000 0.00000 -0.00010 -0.00010 -2.98483 D8 0.17407 0.00000 0.00000 -0.00015 -0.00015 0.17392 D9 0.64310 0.00000 0.00000 -0.00020 -0.00020 0.64290 D10 -0.79320 0.00000 0.00000 -0.00002 -0.00002 -0.79322 D11 -2.86154 0.00000 0.00000 -0.00004 -0.00004 -2.86157 D12 -2.68388 0.00000 0.00000 -0.00020 -0.00020 -2.68408 D13 2.16300 0.00000 0.00000 -0.00002 -0.00002 2.16298 D14 0.09466 0.00000 0.00000 -0.00003 -0.00003 0.09463 D15 0.02534 0.00000 0.00000 0.00001 0.00001 0.02534 D16 -3.13338 0.00000 0.00000 -0.00003 -0.00003 -3.13341 D17 2.98476 0.00000 0.00000 0.00007 0.00007 2.98483 D18 -0.17395 0.00000 0.00000 0.00003 0.00003 -0.17392 D19 -0.64276 0.00000 0.00000 -0.00014 -0.00014 -0.64290 D20 0.79305 0.00000 0.00000 0.00017 0.00017 0.79322 D21 2.86161 0.00000 0.00000 -0.00004 -0.00004 2.86157 D22 2.68429 0.00000 0.00000 -0.00021 -0.00021 2.68408 D23 -2.16308 0.00000 0.00000 0.00011 0.00011 -2.16298 D24 -0.09452 0.00000 0.00000 -0.00011 -0.00011 -0.09463 D25 -0.02592 0.00000 0.00000 -0.00009 -0.00009 -0.02600 D26 3.12076 0.00000 0.00000 -0.00008 -0.00008 3.12068 D27 3.13353 0.00000 0.00000 -0.00005 -0.00005 3.13348 D28 -0.00297 0.00000 0.00000 -0.00005 -0.00005 -0.00302 D29 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D30 -3.13681 0.00000 0.00000 0.00011 0.00011 -3.13670 D31 3.13663 0.00000 0.00000 0.00007 0.00007 3.13670 D32 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D33 0.02598 0.00000 0.00000 0.00002 0.00002 0.02600 D34 -3.13356 0.00000 0.00000 0.00008 0.00008 -3.13348 D35 -3.12066 0.00000 0.00000 -0.00002 -0.00002 -3.12068 D36 0.00299 0.00000 0.00000 0.00003 0.00003 0.00302 D37 0.87960 0.00000 0.00000 0.00013 0.00013 0.87973 D38 1.34668 0.00000 0.00000 0.00012 0.00012 1.34680 D39 -1.02191 0.00000 0.00000 0.00015 0.00015 -1.02176 D40 2.68132 0.00000 0.00000 0.00019 0.00019 2.68151 D41 3.06224 0.00000 0.00000 0.00009 0.00009 3.06233 D42 -2.75387 0.00000 0.00000 0.00008 0.00008 -2.75379 D43 1.16073 0.00000 0.00000 0.00012 0.00012 1.16084 D44 -1.41922 0.00000 0.00000 0.00015 0.00015 -1.41907 D45 -0.87961 0.00000 0.00000 -0.00012 -0.00012 -0.87973 D46 -1.34671 0.00000 0.00000 -0.00009 -0.00009 -1.34680 D47 1.02197 0.00000 0.00000 -0.00021 -0.00021 1.02176 D48 -2.68136 0.00000 0.00000 -0.00015 -0.00015 -2.68151 D49 -3.06229 0.00000 0.00000 -0.00004 -0.00004 -3.06233 D50 2.75379 0.00000 0.00000 -0.00001 -0.00001 2.75379 D51 -1.16071 0.00000 0.00000 -0.00013 -0.00013 -1.16084 D52 1.41914 0.00000 0.00000 -0.00007 -0.00007 1.41907 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000832 0.001800 YES RMS Displacement 0.000143 0.001200 YES Predicted change in Energy=-7.189042D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,15) 2.3678 -DE/DX = 0.0 ! ! R15 R(7,18) 1.084 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,15) 2.3682 -DE/DX = 0.0 ! ! R18 R(8,19) 1.084 -DE/DX = 0.0 ! ! R19 R(13,15) 2.4792 -DE/DX = 0.0 ! ! R20 R(14,15) 2.4792 -DE/DX = 0.0 ! ! R21 R(15,16) 1.4239 -DE/DX = 0.0 ! ! R22 R(15,17) 1.4257 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9778 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8138 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3817 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9771 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.815 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3806 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4124 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1425 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4376 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5941 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6235 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7817 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5941 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7818 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6235 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4123 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1427 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4374 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.1526 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3635 -DE/DX = 0.0 ! ! A21 A(1,7,18) 121.1911 -DE/DX = 0.0 ! ! A22 A(13,7,18) 111.7793 -DE/DX = 0.0 ! ! A23 A(15,7,18) 113.3181 -DE/DX = 0.0 ! ! A24 A(2,8,14) 124.1554 -DE/DX = 0.0 ! ! A25 A(2,8,15) 91.3551 -DE/DX = 0.0 ! ! A26 A(2,8,19) 121.1929 -DE/DX = 0.0 ! ! A27 A(14,8,19) 111.779 -DE/DX = 0.0 ! ! A28 A(15,8,19) 113.333 -DE/DX = 0.0 ! ! A29 A(7,15,8) 73.2807 -DE/DX = 0.0 ! ! A30 A(7,15,14) 67.9918 -DE/DX = 0.0 ! ! A31 A(7,15,16) 113.5891 -DE/DX = 0.0 ! ! A32 A(7,15,17) 107.1067 -DE/DX = 0.0 ! ! A33 A(8,15,13) 67.9897 -DE/DX = 0.0 ! ! A34 A(8,15,16) 113.5861 -DE/DX = 0.0 ! ! A35 A(8,15,17) 107.1053 -DE/DX = 0.0 ! ! A36 A(13,15,14) 52.2823 -DE/DX = 0.0 ! ! A37 A(13,15,16) 139.307 -DE/DX = 0.0 ! ! A38 A(13,15,17) 84.4292 -DE/DX = 0.0 ! ! A39 A(14,15,16) 139.3021 -DE/DX = 0.0 ! ! A40 A(14,15,17) 84.4287 -DE/DX = 0.0 ! ! A41 A(16,15,17) 128.5816 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0048 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7366 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7306 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0012 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4464 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5396 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.0124 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9735 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.8471 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -45.4469 -DE/DX = 0.0 ! ! D11 D(2,1,7,18) -163.9539 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -153.7751 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 123.9308 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) 5.4238 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4517 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.5292 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.0144 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9665 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.8275 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 45.4385 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 163.9584 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 153.7984 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -123.9356 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -5.4156 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4849 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.8065 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.5382 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.1704 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0041 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.7259 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.7154 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.0064 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4884 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.5399 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.8007 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.171 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 50.3974 -DE/DX = 0.0 ! ! D38 D(1,7,15,14) 77.1589 -DE/DX = 0.0 ! ! D39 D(1,7,15,16) -58.5511 -DE/DX = 0.0 ! ! D40 D(1,7,15,17) 153.6285 -DE/DX = 0.0 ! ! D41 D(18,7,15,8) 175.4534 -DE/DX = 0.0 ! ! D42 D(18,7,15,14) -157.7852 -DE/DX = 0.0 ! ! D43 D(18,7,15,16) 66.5049 -DE/DX = 0.0 ! ! D44 D(18,7,15,17) -81.3155 -DE/DX = 0.0 ! ! D45 D(2,8,15,7) -50.3978 -DE/DX = 0.0 ! ! D46 D(2,8,15,13) -77.1608 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) 58.5544 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) -153.6308 -DE/DX = 0.0 ! ! D49 D(19,8,15,7) -175.4562 -DE/DX = 0.0 ! ! D50 D(19,8,15,13) 157.7808 -DE/DX = 0.0 ! ! D51 D(19,8,15,16) -66.504 -DE/DX = 0.0 ! ! D52 D(19,8,15,17) 81.3108 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656079 -0.729791 -0.645305 2 6 0 0.656197 0.730049 -0.645154 3 6 0 1.801852 1.413548 -0.058590 4 6 0 2.852975 0.723820 0.446582 5 6 0 2.852896 -0.724162 0.446341 6 6 0 1.801659 -1.413607 -0.058986 7 6 0 -0.485245 -1.412943 -0.990834 8 6 0 -0.484972 1.413467 -0.990555 9 1 0 1.784191 2.503296 -0.058611 10 1 0 3.719729 1.231539 0.868532 11 1 0 3.719642 -1.232117 0.868026 12 1 0 1.783893 -2.503354 -0.059392 13 1 0 -1.177545 -1.091961 -1.763405 14 1 0 -1.177496 1.092660 -1.762983 15 16 0 -1.810886 -0.000078 0.370421 16 8 0 -1.422225 -0.000274 1.740284 17 8 0 -3.125764 0.000073 -0.180732 18 1 0 -0.601718 -2.465306 -0.758370 19 1 0 -0.601260 2.465815 -0.757949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459840 0.000000 3 C 2.500186 1.457310 0.000000 4 C 2.851588 2.453112 1.354911 0.000000 5 C 2.453106 2.851592 2.435047 1.447982 0.000000 6 C 1.457302 2.500187 2.827155 2.435048 1.354913 7 C 1.374303 2.452509 3.753524 4.216116 3.699064 8 C 2.452499 1.374274 2.469438 3.699036 4.216099 9 H 3.474147 2.181928 1.089891 2.136365 3.437091 10 H 3.940110 3.453689 2.137974 1.089533 2.180461 11 H 3.453682 3.940115 3.396480 2.180462 1.089534 12 H 2.181922 3.474149 3.916943 3.437092 2.136365 13 H 2.177956 2.816525 4.249797 4.942286 4.611150 14 H 2.816475 2.177948 3.447381 4.611173 4.942268 15 S 2.765881 2.766040 3.903110 4.720321 4.720267 16 O 3.246934 3.247079 3.953418 4.524965 4.524927 17 O 3.879545 3.879663 5.127790 6.054969 6.054925 18 H 2.146357 3.435908 4.616530 4.853590 4.051823 19 H 3.435911 2.146347 2.715017 4.051812 4.853603 6 7 8 9 10 6 C 0.000000 7 C 2.469468 0.000000 8 C 3.753512 2.826410 0.000000 9 H 3.916942 4.621288 2.684278 0.000000 10 H 3.396480 5.303992 4.600958 2.494648 0.000000 11 H 2.137978 4.600993 5.303981 4.307892 2.463656 12 H 1.089892 2.684319 4.621288 5.006650 4.307892 13 H 3.447341 1.085898 2.711849 4.960250 6.025698 14 H 4.249746 2.711729 1.085887 3.696805 5.561202 15 S 3.902939 2.367811 2.368209 4.401764 5.687943 16 O 3.953266 3.214432 3.214745 4.448032 5.358825 17 O 5.127652 3.102454 3.102786 5.512594 7.034077 18 H 2.715038 1.084008 3.887470 5.556008 5.915097 19 H 4.616545 3.887475 1.084004 2.486133 4.779103 11 12 13 14 15 11 H 0.000000 12 H 2.494649 0.000000 13 H 5.561161 3.696729 0.000000 14 H 6.025675 4.960178 2.184621 0.000000 15 S 5.687906 4.401541 2.479222 2.479248 0.000000 16 O 5.358831 4.447857 3.677973 3.677945 1.423932 17 O 7.034044 5.512404 2.737325 2.737337 1.425719 18 H 4.779129 2.486193 1.796594 3.741643 2.968772 19 H 5.915124 5.556040 3.741766 1.796579 2.969350 16 17 18 19 16 O 0.000000 17 O 2.567557 0.000000 18 H 3.604565 3.575272 0.000000 19 H 3.605100 3.575777 4.931121 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 0.656079 -0.729791 -0.645305 2 6 0 0.656197 0.730049 -0.645154 3 6 0 1.801852 1.413548 -0.058590 4 6 0 2.852975 0.723820 0.446582 5 6 0 2.852896 -0.724162 0.446341 6 6 0 1.801659 -1.413607 -0.058986 7 6 0 -0.485245 -1.412943 -0.990834 8 6 0 -0.484972 1.413467 -0.990555 9 1 0 1.784191 2.503296 -0.058611 10 1 0 3.719729 1.231539 0.868532 11 1 0 3.719642 -1.232117 0.868026 12 1 0 1.783893 -2.503354 -0.059392 13 1 0 -1.177545 -1.091961 -1.763405 14 1 0 -1.177496 1.092660 -1.762983 15 16 0 -1.810886 -0.000078 0.370421 16 8 0 -1.422225 -0.000274 1.740284 17 8 0 -3.125764 0.000073 -0.180732 18 1 0 -0.601718 -2.465306 -0.758370 19 1 0 -0.601260 2.465815 -0.757949 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053354 0.7010695 0.6545872 1|1| IMPERIAL COLLEGE-CHWS-268|FTS|RPM6|ZDO|C8H8O2S1|CD2413|21-Feb-201 7|0||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultraf ine pop=full gfprint||Title Card Required||0,1|C,0.656079,-0.729791,-0 .645305|C,0.656197,0.730049,-0.645154|C,1.801852,1.413548,-0.05859|C,2 .852975,0.72382,0.446582|C,2.852896,-0.724162,0.446341|C,1.801659,-1.4 13607,-0.058986|C,-0.485245,-1.412943,-0.990834|C,-0.484972,1.413467,- 0.990555|H,1.784191,2.503296,-0.058611|H,3.719729,1.231539,0.868532|H, 3.719642,-1.232117,0.868026|H,1.783893,-2.503354,-0.059392|H,-1.177545 ,-1.091961,-1.763405|H,-1.177496,1.09266,-1.762983|S,-1.810886,-0.0000 78,0.370421|O,-1.422225,-0.000274,1.740284|O,-3.125764,0.000073,-0.180 732|H,-0.601718,-2.465306,-0.75837|H,-0.60126,2.465815,-0.757949||Vers ion=EM64W-G09RevD.01|State=1-A|HF=0.0040017|RMSD=3.154e-009|RMSF=3.645 e-006|Dipole=1.2680016,-0.0000193,-0.7681751|Polar=0.,0.,0.,0.,0.,0.|P G=C01 [X(C8H8O2S1)]||@ EDUCATION WITHOUT COMMON SENSE IS A LOAD OF BOOKS ON THE BACK OF AN ASS. Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 21 12:35:48 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=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; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-ts-pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.656079,-0.729791,-0.645305 C,0,0.656197,0.730049,-0.645154 C,0,1.801852,1.413548,-0.05859 C,0,2.852975,0.72382,0.446582 C,0,2.852896,-0.724162,0.446341 C,0,1.801659,-1.413607,-0.058986 C,0,-0.485245,-1.412943,-0.990834 C,0,-0.484972,1.413467,-0.990555 H,0,1.784191,2.503296,-0.058611 H,0,3.719729,1.231539,0.868532 H,0,3.719642,-1.232117,0.868026 H,0,1.783893,-2.503354,-0.059392 H,0,-1.177545,-1.091961,-1.763405 H,0,-1.177496,1.09266,-1.762983 S,0,-1.810886,-0.000078,0.370421 O,0,-1.422225,-0.000274,1.740284 O,0,-3.125764,0.000073,-0.180732 H,0,-0.601718,-2.465306,-0.75837 H,0,-0.60126,2.465815,-0.757949 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4573 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3743 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3549 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.448 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0859 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.3678 calculate D2E/DX2 analytically ! ! R15 R(7,18) 1.084 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0859 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.3682 calculate D2E/DX2 analytically ! ! R18 R(8,19) 1.084 calculate D2E/DX2 analytically ! ! R19 R(13,15) 2.4792 calculate D2E/DX2 analytically ! ! R20 R(14,15) 2.4792 calculate D2E/DX2 analytically ! ! R21 R(15,16) 1.4239 calculate D2E/DX2 analytically ! ! R22 R(15,17) 1.4257 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9778 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8138 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3817 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9771 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.815 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3806 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4124 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.1425 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4376 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5941 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6235 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.7817 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5941 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.7818 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6235 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4123 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.1427 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4374 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 124.1526 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 91.3635 calculate D2E/DX2 analytically ! ! A21 A(1,7,18) 121.1911 calculate D2E/DX2 analytically ! ! A22 A(13,7,18) 111.7793 calculate D2E/DX2 analytically ! ! A23 A(15,7,18) 113.3181 calculate D2E/DX2 analytically ! ! A24 A(2,8,14) 124.1554 calculate D2E/DX2 analytically ! ! A25 A(2,8,15) 91.3551 calculate D2E/DX2 analytically ! ! A26 A(2,8,19) 121.1929 calculate D2E/DX2 analytically ! ! A27 A(14,8,19) 111.779 calculate D2E/DX2 analytically ! ! A28 A(15,8,19) 113.333 calculate D2E/DX2 analytically ! ! A29 A(7,15,8) 73.2807 calculate D2E/DX2 analytically ! ! A30 A(7,15,14) 67.9918 calculate D2E/DX2 analytically ! ! A31 A(7,15,16) 113.5891 calculate D2E/DX2 analytically ! ! A32 A(7,15,17) 107.1067 calculate D2E/DX2 analytically ! ! A33 A(8,15,13) 67.9897 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 113.5861 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 107.1053 calculate D2E/DX2 analytically ! ! A36 A(13,15,14) 52.2823 calculate D2E/DX2 analytically ! ! A37 A(13,15,16) 139.307 calculate D2E/DX2 analytically ! ! A38 A(13,15,17) 84.4292 calculate D2E/DX2 analytically ! ! A39 A(14,15,16) 139.3021 calculate D2E/DX2 analytically ! ! A40 A(14,15,17) 84.4287 calculate D2E/DX2 analytically ! ! A41 A(16,15,17) 128.5816 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0048 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.7366 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.7306 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0012 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.4464 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.5396 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -171.0124 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 9.9735 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 36.8471 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -45.4469 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,18) -163.9539 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -153.7751 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 123.9308 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,18) 5.4238 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.4517 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.5292 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 171.0144 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -9.9665 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -36.8275 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 45.4385 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,19) 163.9584 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 153.7984 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -123.9356 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,19) -5.4156 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.4849 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 178.8065 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.5382 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.1704 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0041 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.7259 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.7154 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) -0.0064 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.4884 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.5399 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -178.8007 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.171 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 50.3974 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,14) 77.1589 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,16) -58.5511 calculate D2E/DX2 analytically ! ! D40 D(1,7,15,17) 153.6285 calculate D2E/DX2 analytically ! ! D41 D(18,7,15,8) 175.4534 calculate D2E/DX2 analytically ! ! D42 D(18,7,15,14) -157.7852 calculate D2E/DX2 analytically ! ! D43 D(18,7,15,16) 66.5049 calculate D2E/DX2 analytically ! ! D44 D(18,7,15,17) -81.3155 calculate D2E/DX2 analytically ! ! D45 D(2,8,15,7) -50.3978 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,13) -77.1608 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) 58.5544 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) -153.6308 calculate D2E/DX2 analytically ! ! D49 D(19,8,15,7) -175.4562 calculate D2E/DX2 analytically ! ! D50 D(19,8,15,13) 157.7808 calculate D2E/DX2 analytically ! ! D51 D(19,8,15,16) -66.504 calculate D2E/DX2 analytically ! ! D52 D(19,8,15,17) 81.3108 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.656079 -0.729791 -0.645305 2 6 0 0.656197 0.730049 -0.645154 3 6 0 1.801852 1.413548 -0.058590 4 6 0 2.852975 0.723820 0.446582 5 6 0 2.852896 -0.724162 0.446341 6 6 0 1.801659 -1.413607 -0.058986 7 6 0 -0.485245 -1.412943 -0.990834 8 6 0 -0.484972 1.413467 -0.990555 9 1 0 1.784191 2.503296 -0.058611 10 1 0 3.719729 1.231539 0.868532 11 1 0 3.719642 -1.232117 0.868026 12 1 0 1.783893 -2.503354 -0.059392 13 1 0 -1.177545 -1.091961 -1.763405 14 1 0 -1.177496 1.092660 -1.762983 15 16 0 -1.810886 -0.000078 0.370421 16 8 0 -1.422225 -0.000274 1.740284 17 8 0 -3.125764 0.000073 -0.180732 18 1 0 -0.601718 -2.465306 -0.758370 19 1 0 -0.601260 2.465815 -0.757949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459840 0.000000 3 C 2.500186 1.457310 0.000000 4 C 2.851588 2.453112 1.354911 0.000000 5 C 2.453106 2.851592 2.435047 1.447982 0.000000 6 C 1.457302 2.500187 2.827155 2.435048 1.354913 7 C 1.374303 2.452509 3.753524 4.216116 3.699064 8 C 2.452499 1.374274 2.469438 3.699036 4.216099 9 H 3.474147 2.181928 1.089891 2.136365 3.437091 10 H 3.940110 3.453689 2.137974 1.089533 2.180461 11 H 3.453682 3.940115 3.396480 2.180462 1.089534 12 H 2.181922 3.474149 3.916943 3.437092 2.136365 13 H 2.177956 2.816525 4.249797 4.942286 4.611150 14 H 2.816475 2.177948 3.447381 4.611173 4.942268 15 S 2.765881 2.766040 3.903110 4.720321 4.720267 16 O 3.246934 3.247079 3.953418 4.524965 4.524927 17 O 3.879545 3.879663 5.127790 6.054969 6.054925 18 H 2.146357 3.435908 4.616530 4.853590 4.051823 19 H 3.435911 2.146347 2.715017 4.051812 4.853603 6 7 8 9 10 6 C 0.000000 7 C 2.469468 0.000000 8 C 3.753512 2.826410 0.000000 9 H 3.916942 4.621288 2.684278 0.000000 10 H 3.396480 5.303992 4.600958 2.494648 0.000000 11 H 2.137978 4.600993 5.303981 4.307892 2.463656 12 H 1.089892 2.684319 4.621288 5.006650 4.307892 13 H 3.447341 1.085898 2.711849 4.960250 6.025698 14 H 4.249746 2.711729 1.085887 3.696805 5.561202 15 S 3.902939 2.367811 2.368209 4.401764 5.687943 16 O 3.953266 3.214432 3.214745 4.448032 5.358825 17 O 5.127652 3.102454 3.102786 5.512594 7.034077 18 H 2.715038 1.084008 3.887470 5.556008 5.915097 19 H 4.616545 3.887475 1.084004 2.486133 4.779103 11 12 13 14 15 11 H 0.000000 12 H 2.494649 0.000000 13 H 5.561161 3.696729 0.000000 14 H 6.025675 4.960178 2.184621 0.000000 15 S 5.687906 4.401541 2.479222 2.479248 0.000000 16 O 5.358831 4.447857 3.677973 3.677945 1.423932 17 O 7.034044 5.512404 2.737325 2.737337 1.425719 18 H 4.779129 2.486193 1.796594 3.741643 2.968772 19 H 5.915124 5.556040 3.741766 1.796579 2.969350 16 17 18 19 16 O 0.000000 17 O 2.567557 0.000000 18 H 3.604565 3.575272 0.000000 19 H 3.605100 3.575777 4.931121 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 0.656079 -0.729791 -0.645305 2 6 0 0.656197 0.730049 -0.645154 3 6 0 1.801852 1.413548 -0.058590 4 6 0 2.852975 0.723820 0.446582 5 6 0 2.852896 -0.724162 0.446341 6 6 0 1.801659 -1.413607 -0.058986 7 6 0 -0.485245 -1.412943 -0.990834 8 6 0 -0.484972 1.413467 -0.990555 9 1 0 1.784191 2.503296 -0.058611 10 1 0 3.719729 1.231539 0.868532 11 1 0 3.719642 -1.232117 0.868026 12 1 0 1.783893 -2.503354 -0.059392 13 1 0 -1.177545 -1.091961 -1.763405 14 1 0 -1.177496 1.092660 -1.762983 15 16 0 -1.810886 -0.000078 0.370421 16 8 0 -1.422225 -0.000274 1.740284 17 8 0 -3.125764 0.000073 -0.180732 18 1 0 -0.601718 -2.465306 -0.758370 19 1 0 -0.601260 2.465815 -0.757949 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053354 0.7010695 0.6545872 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.239809670928 -1.379105247612 -1.219449593337 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.240032837552 1.379592550205 -1.219164244691 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 3.405007114103 2.671218331878 -0.110718925281 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 5.391341631537 1.367821176854 0.843917804721 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 5.391192165686 -1.368468248484 0.843462380723 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 3.404642050421 -2.671330353317 -0.111467256829 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 C7 Shell 7 SP 6 bf 25 - 28 -0.916980201698 -2.670075294847 -1.872404774307 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 C8 Shell 8 SP 6 bf 29 - 32 -0.916463960017 2.671065544369 -1.871877540716 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 H9 Shell 9 S 6 bf 33 - 33 3.371632794446 4.730543607903 -0.110758609530 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 7.029269378353 2.327270933074 1.641287746492 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 H11 Shell 11 S 6 bf 35 - 35 7.029104670197 -2.328364192556 1.640331545069 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 H12 Shell 12 S 6 bf 36 - 36 3.371069042368 -4.730653735273 -0.112234485639 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 -2.225237564151 -2.063507136403 -3.332352382516 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 -2.225144699791 2.064828257742 -3.331554918088 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 -3.422078469041 -0.000147219618 0.699994372715 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 -2.687615620532 -0.000517653580 3.288660282288 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -5.906837787179 0.000138290200 -0.341533854604 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 -1.137082402567 -4.658753142953 -1.433111478552 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 -1.136216303567 4.659715075112 -1.432315903850 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 337.7088467225 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: "\\icnas3.cc.ic.ac.uk\cd2413\Desktop\TS COMPUTATIONAL\method 3\cheletropic\jmol-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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400174494683E-02 A.U. after 2 cycles NFock= 1 Conv=0.53D-09 -V/T= 1.0001 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=3.33D-01 Max=5.28D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=9.24D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.63D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=7.58D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.25D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.09D-04 Max=8.99D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.51D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.50D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.87D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.31D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.15D-08 Max=3.36D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=5.78D-09 Max=4.73D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.97 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 -- -1.17910 -1.10952 -1.09179 -1.03167 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55495 -0.55255 Alpha occ. eigenvalues -- -0.54160 -0.53717 -0.53272 -0.52192 -0.51226 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32946 -0.32942 Alpha virt. eigenvalues -- -0.05484 -0.01559 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15965 0.16994 0.17580 0.18357 0.19662 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28953 0.29294 Alpha virt. eigenvalues -- 0.30122 0.30211 0.33742 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17910 -1.10952 -1.09179 -1.03167 -0.99733 1 1 C 1S 0.06065 0.41303 -0.05951 -0.25027 0.30072 2 1PX -0.02543 0.02947 -0.00345 0.18556 0.00026 3 1PY 0.01003 0.06034 -0.00580 -0.02710 -0.20439 4 1PZ 0.00349 0.03335 0.00417 0.06582 0.01896 5 2 C 1S 0.06064 0.41304 -0.05952 -0.25027 -0.30074 6 1PX -0.02542 0.02945 -0.00344 0.18556 -0.00028 7 1PY -0.01003 -0.06035 0.00580 0.02705 -0.20439 8 1PZ 0.00349 0.03334 0.00417 0.06583 -0.01901 9 3 C 1S 0.01805 0.32675 -0.04893 0.17463 -0.38235 10 1PX -0.00965 -0.01728 -0.00022 0.15219 0.03734 11 1PY -0.00712 -0.11650 0.01661 -0.06356 0.00331 12 1PZ -0.00276 -0.00816 0.00171 0.06942 0.01755 13 4 C 1S 0.00847 0.29620 -0.04775 0.38777 -0.17280 14 1PX -0.00569 -0.09897 0.01414 -0.03797 0.07632 15 1PY -0.00161 -0.04476 0.00722 -0.06443 -0.11992 16 1PZ -0.00227 -0.04784 0.00737 -0.01982 0.03665 17 5 C 1S 0.00847 0.29619 -0.04775 0.38777 0.17281 18 1PX -0.00569 -0.09897 0.01414 -0.03796 -0.07634 19 1PY 0.00161 0.04479 -0.00722 0.06444 -0.11990 20 1PZ -0.00227 -0.04782 0.00737 -0.01979 -0.03669 21 6 C 1S 0.01805 0.32675 -0.04893 0.17463 0.38235 22 1PX -0.00965 -0.01726 -0.00023 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0.00134 0.36670 0.07495 -0.00003 43 1D 0 0.04156 0.00556 0.07700 0.00422 0.00000 44 1D+1 0.07305 -0.01519 -0.00933 0.01605 0.00000 45 1D-1 -0.00002 0.00000 -0.00001 0.00000 0.00366 46 1D+2 0.05202 -0.01258 -0.04377 0.00717 0.00000 47 1D-2 -0.00002 0.00000 0.00001 0.00000 -0.00448 48 16 O 1S 0.44563 0.02129 0.58786 0.06684 -0.00002 49 1PX -0.09690 0.01912 -0.02871 -0.02636 0.00001 50 1PY 0.00003 0.00000 0.00002 0.00000 -0.01147 51 1PZ -0.24614 -0.00873 -0.18224 -0.00623 0.00000 52 17 O 1S 0.42851 -0.15821 -0.57018 0.08785 -0.00001 53 1PX 0.22781 -0.04859 -0.17944 0.00867 0.00000 54 1PY -0.00003 0.00001 0.00002 0.00000 -0.01147 55 1PZ 0.12378 -0.03186 -0.04360 0.03046 -0.00001 56 18 H 1S 0.02309 0.06507 -0.01685 -0.10629 0.14077 57 19 H 1S 0.02307 0.06507 -0.01685 -0.10628 -0.14077 6 7 8 9 10 O O O O O Eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 1 1 C 1S 0.13117 -0.19808 0.20641 -0.21136 -0.02933 2 1PX -0.15860 -0.21370 -0.04181 -0.13352 0.03371 3 1PY -0.08665 -0.07069 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0.19787 0.01172 0.01228 24 1PZ -0.07692 0.07986 -0.01351 0.13106 0.01543 25 7 C 1S 0.35981 0.28076 -0.16837 0.24329 -0.08860 26 1PX 0.03076 -0.10642 0.06146 -0.20063 -0.06976 27 1PY -0.00316 -0.01002 0.17412 -0.06874 0.05508 28 1PZ 0.00222 -0.04933 0.01184 -0.08757 0.04792 29 8 C 1S -0.35977 0.28081 -0.16837 -0.24350 -0.08806 30 1PX -0.03079 -0.10640 0.06142 0.20050 -0.07014 31 1PY -0.00314 0.01005 -0.17413 -0.06889 -0.05492 32 1PZ -0.00223 -0.04933 0.01179 0.08766 0.04768 33 9 H 1S 0.11675 -0.07305 -0.24978 0.06685 0.00915 34 10 H 1S 0.13798 0.18814 0.05355 -0.19405 -0.03979 35 11 H 1S -0.13795 0.18817 0.05354 0.19396 -0.04018 36 12 H 1S -0.11676 -0.07304 -0.24978 -0.06685 0.00929 37 13 H 1S 0.14830 0.19271 -0.08305 0.20660 -0.02110 38 14 H 1S -0.14827 0.19274 -0.08303 -0.20668 -0.02064 39 15 S 1S 0.00003 0.09480 -0.00701 0.00052 0.50447 40 1PX 0.00003 0.08010 0.00407 0.00008 0.06771 41 1PY -0.06997 -0.00001 0.00002 -0.09164 0.00009 42 1PZ -0.00004 -0.07203 0.00410 -0.00009 -0.05750 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0.000000 9 H 0.000000 10 H 0.000000 11 H 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 0.834115 Mulliken charges: 1 1 C 0.051189 2 C 0.051233 3 C -0.172176 4 C -0.125512 5 C -0.125517 6 C -0.172167 7 C -0.412646 8 C -0.412647 9 H 0.155487 10 H 0.150227 11 H 0.150227 12 H 0.155485 13 H 0.175711 14 H 0.175702 15 S 1.340428 16 O -0.643909 17 O -0.672885 18 H 0.165884 19 H 0.165885 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051189 2 C 0.051233 3 C -0.016689 4 C 0.024715 5 C 0.024710 6 C -0.016682 7 C -0.071051 8 C -0.071060 15 S 1.340428 16 O -0.643909 17 O -0.672885 APT charges: 1 1 C -0.082086 2 C -0.081872 3 C -0.166475 4 C -0.161542 5 C -0.161599 6 C -0.166442 7 C -0.264657 8 C -0.264710 9 H 0.179011 10 H 0.190461 11 H 0.190468 12 H 0.179001 13 H 0.123269 14 H 0.123248 15 S 1.671621 16 O -0.792449 17 O -0.955866 18 H 0.220278 19 H 0.220277 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.082086 2 C -0.081872 3 C 0.012536 4 C 0.028918 5 C 0.028869 6 C 0.012559 7 C 0.078890 8 C 0.078815 15 S 1.671621 16 O -0.792449 17 O -0.955866 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2229 Y= 0.0000 Z= -1.9525 Tot= 3.7682 N-N= 3.377088467225D+02 E-N=-6.035166151166D+02 KE=-3.434118521850D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179096 -0.911275 2 O -1.109518 -1.101035 3 O -1.091791 -0.871254 4 O -1.031672 -1.024891 5 O -0.997330 -1.002862 6 O -0.910144 -0.910248 7 O -0.858973 -0.859475 8 O -0.782181 -0.777058 9 O -0.736734 -0.735603 10 O -0.731253 -0.607865 11 O -0.640870 -0.624413 12 O -0.619890 -0.575836 13 O -0.601199 -0.606864 14 O -0.554953 -0.472069 15 O -0.552545 -0.403022 16 O -0.541596 -0.426802 17 O -0.537173 -0.519978 18 O -0.532719 -0.426751 19 O -0.521924 -0.533827 20 O -0.512257 -0.481298 21 O -0.481914 -0.442143 22 O -0.466792 -0.448289 23 O -0.443620 -0.438846 24 O -0.435143 -0.269251 25 O -0.431659 -0.268670 26 O -0.415217 -0.381820 27 O -0.398901 -0.404878 28 O -0.329464 -0.303674 29 O -0.329418 -0.340596 30 V -0.054841 -0.293508 31 V -0.015587 -0.176835 32 V 0.016248 -0.263520 33 V 0.027783 -0.230583 34 V 0.046744 -0.097465 35 V 0.082052 -0.238585 36 V 0.102037 -0.037337 37 V 0.130768 -0.214233 38 V 0.134064 -0.206933 39 V 0.148558 -0.229270 40 V 0.159654 -0.195997 41 V 0.169936 -0.217924 42 V 0.175800 -0.197584 43 V 0.183565 -0.207580 44 V 0.196616 -0.235349 45 V 0.197516 -0.222738 46 V 0.201912 -0.240601 47 V 0.204240 -0.244153 48 V 0.208172 -0.268417 49 V 0.213878 -0.230408 50 V 0.215100 -0.230319 51 V 0.215316 -0.232410 52 V 0.220596 -0.224941 53 V 0.289530 -0.077375 54 V 0.292937 -0.123732 55 V 0.301223 -0.085606 56 V 0.302108 -0.106762 57 V 0.337418 -0.036232 Total kinetic energy from orbitals=-3.434118521850D+01 Exact polarizability: 160.787 0.007 107.372 19.754 -0.004 61.762 Approx polarizability: 131.068 -0.005 83.335 27.276 -0.001 56.608 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 --- -486.6683 -1.6113 -1.3079 -0.0181 0.1769 0.8961 Low frequencies --- 2.0514 73.6280 77.7218 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2250136 77.6690767 29.4598925 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 -- -486.6683 73.6280 77.7218 Red. masses -- 5.9708 7.6309 6.2033 Frc consts -- 0.8332 0.0244 0.0221 IR Inten -- 10.2023 3.4700 1.5980 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 -0.04 -0.03 0.00 -0.11 0.03 -0.04 -0.06 2 6 -0.04 0.05 -0.04 -0.03 0.00 -0.11 -0.03 -0.04 0.06 3 6 0.02 0.01 0.03 -0.10 0.00 0.02 -0.11 -0.05 0.21 4 6 -0.01 0.02 0.01 -0.19 0.00 0.21 -0.06 -0.04 0.13 5 6 -0.01 -0.02 0.01 -0.19 0.00 0.21 0.07 -0.04 -0.13 6 6 0.02 -0.01 0.03 -0.10 0.00 0.02 0.11 -0.05 -0.21 7 6 0.23 -0.16 -0.24 -0.03 0.01 -0.15 0.05 -0.07 -0.05 8 6 0.23 0.16 -0.24 -0.03 -0.01 -0.15 -0.05 -0.07 0.05 9 1 0.02 0.02 0.02 -0.09 0.00 0.00 -0.20 -0.05 0.39 10 1 0.01 -0.01 0.01 -0.26 0.00 0.35 -0.12 -0.04 0.24 11 1 0.01 0.01 0.01 -0.26 0.00 0.35 0.12 -0.04 -0.24 12 1 0.02 -0.02 0.02 -0.08 0.00 -0.01 0.20 -0.05 -0.39 13 1 -0.16 0.06 0.21 -0.01 0.03 -0.16 -0.04 -0.04 0.05 14 1 -0.16 -0.06 0.21 -0.01 -0.03 -0.16 0.04 -0.04 -0.04 15 16 -0.16 0.00 0.17 0.10 0.00 -0.04 0.00 0.03 0.00 16 8 0.02 0.00 0.08 0.40 0.00 -0.12 0.00 0.42 0.00 17 8 -0.04 0.00 -0.03 -0.03 0.00 0.25 0.00 -0.16 0.00 18 1 0.27 -0.20 -0.38 -0.04 0.01 -0.17 0.10 -0.08 -0.10 19 1 0.27 0.20 -0.38 -0.05 -0.01 -0.17 -0.10 -0.08 0.10 4 5 6 A A A Frequencies -- 97.9774 149.9275 165.3680 Red. masses -- 6.5302 10.1524 4.0963 Frc consts -- 0.0369 0.1345 0.0660 IR Inten -- 4.4797 4.9924 16.4995 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 -0.01 0.04 0.00 0.17 -0.03 0.02 0.05 2 6 -0.05 -0.10 0.01 0.04 0.00 0.17 0.03 0.02 -0.05 3 6 -0.15 -0.01 0.08 0.07 0.00 0.12 -0.03 0.00 0.11 4 6 -0.08 0.08 0.06 0.18 0.00 -0.10 -0.04 -0.01 0.10 5 6 0.08 0.08 -0.06 0.18 0.00 -0.10 0.04 -0.01 -0.10 6 6 0.15 -0.01 -0.08 0.07 0.00 0.12 0.03 0.00 -0.11 7 6 0.09 -0.18 0.04 0.08 0.00 0.04 -0.12 0.05 0.25 8 6 -0.09 -0.18 -0.04 0.08 0.00 0.04 0.12 0.05 -0.25 9 1 -0.28 -0.01 0.16 0.03 0.00 0.21 -0.08 0.00 0.23 10 1 -0.16 0.14 0.13 0.25 0.00 -0.25 -0.10 -0.02 0.25 11 1 0.16 0.14 -0.13 0.25 0.00 -0.25 0.10 -0.02 -0.25 12 1 0.28 -0.01 -0.16 0.03 0.00 0.21 0.08 0.00 -0.23 13 1 0.01 -0.22 0.10 0.17 0.00 -0.03 -0.11 -0.07 0.19 14 1 -0.01 -0.22 -0.10 0.17 0.00 -0.03 0.11 -0.07 -0.19 15 16 0.00 0.01 0.00 -0.21 0.00 -0.17 0.00 0.08 0.00 16 8 0.00 -0.12 0.00 0.17 0.00 -0.27 0.00 -0.15 0.00 17 8 0.00 0.45 0.00 -0.38 0.00 0.25 0.00 -0.11 0.00 18 1 0.17 -0.18 0.07 0.06 0.00 0.03 -0.14 0.08 0.40 19 1 -0.17 -0.18 -0.07 0.06 0.00 0.03 0.14 0.08 -0.40 7 8 9 A A A Frequencies -- 227.6235 241.4370 287.6623 Red. masses -- 5.2893 13.2164 3.8460 Frc consts -- 0.1615 0.4539 0.1875 IR Inten -- 5.2491 83.8352 24.9272 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.01 0.15 0.04 -0.11 -0.03 0.03 0.01 0.01 2 6 -0.13 0.01 0.15 -0.04 -0.11 0.03 0.03 -0.01 0.01 3 6 -0.14 0.01 0.18 -0.06 -0.04 -0.04 -0.04 0.01 0.11 4 6 0.01 0.00 -0.15 -0.01 0.02 -0.06 0.03 0.00 -0.05 5 6 0.01 0.00 -0.15 0.01 0.02 0.06 0.03 0.00 -0.05 6 6 -0.14 -0.01 0.18 0.06 -0.04 0.04 -0.04 -0.01 0.11 7 6 -0.04 -0.05 -0.03 0.15 -0.15 -0.19 0.01 0.13 -0.18 8 6 -0.04 0.05 -0.03 -0.15 -0.15 0.19 0.01 -0.13 -0.18 9 1 -0.24 0.00 0.37 -0.09 -0.04 -0.10 -0.12 0.01 0.26 10 1 0.09 0.00 -0.32 0.01 0.07 -0.15 0.06 0.00 -0.11 11 1 0.09 0.00 -0.32 -0.01 0.07 0.15 0.06 0.00 -0.11 12 1 -0.24 0.00 0.37 0.09 -0.04 0.10 -0.12 -0.01 0.26 13 1 -0.02 -0.01 -0.03 -0.02 -0.05 0.03 0.15 0.28 -0.25 14 1 -0.02 0.01 -0.03 0.02 -0.05 -0.03 0.15 -0.28 -0.25 15 16 0.06 0.00 0.01 0.00 0.50 0.00 0.08 0.00 -0.02 16 8 0.20 0.00 -0.04 0.00 -0.28 0.00 -0.20 0.00 0.08 17 8 0.16 0.00 -0.19 0.00 -0.27 0.00 -0.01 0.00 0.17 18 1 -0.02 -0.07 -0.11 0.17 -0.17 -0.30 -0.11 0.11 -0.33 19 1 -0.02 0.07 -0.11 -0.17 -0.17 0.30 -0.11 -0.11 -0.33 10 11 12 A A A Frequencies -- 366.2162 410.2138 442.5221 Red. masses -- 3.6335 2.5420 2.6366 Frc consts -- 0.2871 0.2520 0.3042 IR Inten -- 43.5001 0.5067 0.9938 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.04 0.03 0.14 -0.06 -0.01 0.10 0.08 2 6 0.05 0.00 0.04 -0.03 0.14 0.06 0.01 0.10 -0.08 3 6 0.06 0.02 -0.03 0.03 0.02 0.08 0.08 0.01 -0.10 4 6 0.03 0.00 0.03 0.06 -0.08 -0.09 -0.07 -0.07 0.14 5 6 0.03 0.00 0.03 -0.06 -0.08 0.09 0.07 -0.07 -0.14 6 6 0.06 -0.02 -0.03 -0.03 0.02 -0.08 -0.08 0.01 0.10 7 6 -0.07 0.22 -0.04 0.11 -0.04 0.07 0.11 -0.03 -0.02 8 6 -0.07 -0.22 -0.04 -0.11 -0.04 -0.07 -0.11 -0.03 0.02 9 1 0.10 0.02 -0.13 0.12 0.02 0.15 0.20 0.01 -0.14 10 1 0.03 0.00 0.04 0.19 -0.14 -0.29 -0.22 -0.10 0.49 11 1 0.03 0.00 0.04 -0.19 -0.14 0.29 0.22 -0.10 -0.49 12 1 0.10 -0.02 -0.13 -0.12 0.02 -0.15 -0.20 0.01 0.14 13 1 0.05 0.46 -0.06 -0.06 -0.26 0.14 0.10 -0.13 -0.04 14 1 0.05 -0.46 -0.06 0.06 -0.26 -0.14 -0.10 -0.13 0.04 15 16 -0.11 0.00 0.09 0.00 0.00 0.00 0.00 0.01 0.00 16 8 0.14 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.27 0.21 -0.21 0.35 -0.06 0.18 0.21 -0.03 0.03 19 1 -0.27 -0.21 -0.21 -0.35 -0.06 -0.18 -0.21 -0.03 -0.03 13 14 15 A A A Frequencies -- 449.2668 486.3361 558.3628 Red. masses -- 2.9829 4.8319 6.7789 Frc consts -- 0.3547 0.6734 1.2452 IR Inten -- 47.0983 0.3615 1.1518 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.01 0.23 -0.18 -0.02 -0.09 0.16 -0.02 0.05 2 6 -0.10 0.01 0.23 0.18 -0.02 0.09 0.16 0.02 0.05 3 6 0.05 0.03 -0.11 0.16 0.11 0.05 -0.05 0.35 -0.01 4 6 -0.04 0.00 0.03 0.14 0.13 0.10 -0.25 0.02 -0.12 5 6 -0.04 0.00 0.03 -0.14 0.13 -0.10 -0.25 -0.02 -0.12 6 6 0.05 -0.03 -0.11 -0.16 0.11 -0.05 -0.05 -0.35 -0.01 7 6 0.00 -0.03 -0.04 -0.12 -0.17 -0.06 0.14 0.05 0.08 8 6 0.00 0.03 -0.04 0.12 -0.17 0.06 0.14 -0.05 0.08 9 1 0.24 0.03 -0.49 0.08 0.10 -0.02 -0.06 0.33 0.03 10 1 0.01 -0.01 -0.05 0.17 -0.02 0.19 -0.14 -0.20 -0.05 11 1 0.01 0.01 -0.06 -0.17 -0.02 -0.19 -0.14 0.20 -0.05 12 1 0.24 -0.03 -0.49 -0.08 0.10 0.02 -0.06 -0.33 0.03 13 1 0.02 0.09 -0.01 -0.28 -0.35 0.03 0.15 0.06 0.08 14 1 0.02 -0.09 -0.01 0.28 -0.35 -0.03 0.15 -0.06 0.08 15 16 0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 17 8 0.02 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 18 1 0.06 -0.09 -0.30 0.09 -0.19 0.00 0.12 0.06 0.10 19 1 0.05 0.09 -0.30 -0.09 -0.19 0.00 0.12 -0.06 0.10 16 17 18 A A A Frequencies -- 708.2441 729.4612 741.3536 Red. masses -- 3.1357 1.1333 1.0747 Frc consts -- 0.9267 0.3553 0.3480 IR Inten -- 0.0287 3.3485 0.0048 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.03 0.26 0.00 0.00 -0.01 -0.01 0.00 0.02 2 6 0.12 0.03 -0.26 0.00 0.00 -0.01 0.01 0.00 -0.02 3 6 0.00 0.02 0.04 0.02 0.01 -0.02 -0.01 0.00 -0.01 4 6 0.04 0.00 -0.06 0.01 0.00 -0.01 -0.02 -0.01 0.00 5 6 -0.04 0.00 0.06 0.01 0.00 -0.01 0.02 -0.01 0.00 6 6 0.00 0.02 -0.04 0.02 -0.01 -0.02 0.01 0.00 0.01 7 6 0.02 -0.04 -0.03 -0.02 0.02 0.05 -0.02 0.01 0.04 8 6 -0.02 -0.04 0.03 -0.02 -0.02 0.05 0.02 0.01 -0.04 9 1 -0.20 0.01 0.53 -0.09 0.00 0.22 0.02 0.00 -0.06 10 1 0.06 -0.03 -0.07 -0.09 0.00 0.21 -0.02 0.01 -0.01 11 1 -0.06 -0.03 0.07 -0.09 0.00 0.21 0.02 0.01 0.01 12 1 0.20 0.01 -0.53 -0.09 0.00 0.22 -0.02 0.00 0.06 13 1 0.16 0.06 -0.12 -0.27 0.15 0.31 -0.28 0.17 0.34 14 1 -0.16 0.06 0.12 -0.27 -0.15 0.32 0.28 0.17 -0.34 15 16 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.02 -0.06 -0.17 0.18 -0.10 -0.38 0.22 -0.13 -0.45 19 1 0.02 -0.06 0.17 0.19 0.10 -0.38 -0.22 -0.13 0.45 19 20 21 A A A Frequencies -- 813.0213 820.6261 859.5386 Red. masses -- 1.2593 5.6162 2.7383 Frc consts -- 0.4905 2.2283 1.1919 IR Inten -- 73.9856 2.3841 6.3428 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.11 -0.01 0.05 -0.03 -0.13 -0.05 2 6 0.02 0.00 -0.05 -0.11 -0.01 -0.05 -0.03 0.13 -0.05 3 6 -0.03 0.00 0.06 0.06 -0.22 0.03 0.09 0.14 0.05 4 6 -0.02 0.00 0.05 0.27 0.16 0.13 0.05 0.03 0.03 5 6 -0.02 0.00 0.05 -0.27 0.16 -0.13 0.05 -0.03 0.03 6 6 -0.03 0.00 0.06 -0.06 -0.22 -0.03 0.09 -0.14 0.05 7 6 0.00 0.03 0.02 0.14 0.05 0.08 -0.10 -0.10 -0.03 8 6 0.00 -0.03 0.02 -0.14 0.05 -0.08 -0.10 0.10 -0.03 9 1 0.12 0.00 -0.26 -0.06 -0.20 -0.09 0.20 0.14 0.09 10 1 0.24 0.00 -0.49 0.29 0.05 0.14 0.14 -0.10 0.00 11 1 0.24 0.00 -0.49 -0.29 0.05 -0.14 0.14 0.10 0.00 12 1 0.12 0.00 -0.26 0.06 -0.20 0.09 0.20 -0.14 0.09 13 1 -0.20 0.04 0.20 0.22 0.25 0.07 -0.13 0.14 0.07 14 1 -0.20 -0.04 0.20 -0.22 0.25 -0.07 -0.13 -0.14 0.07 15 16 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 16 8 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 18 1 0.13 -0.02 -0.11 0.06 0.03 -0.09 -0.53 -0.03 0.04 19 1 0.13 0.02 -0.11 -0.06 0.03 0.09 -0.53 0.03 0.04 22 23 24 A A A Frequencies -- 894.3094 944.5296 955.8806 Red. masses -- 1.4650 1.5137 1.6194 Frc consts -- 0.6903 0.7957 0.8718 IR Inten -- 1.1302 5.6587 7.1874 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.06 0.02 -0.01 -0.01 0.04 -0.02 -0.05 2 6 0.03 0.00 -0.06 0.02 0.01 -0.01 -0.04 -0.02 0.05 3 6 -0.03 0.03 0.10 -0.02 -0.06 -0.05 0.04 0.09 0.00 4 6 -0.03 -0.01 0.06 -0.04 -0.02 0.02 0.02 -0.02 -0.03 5 6 0.03 -0.01 -0.06 -0.04 0.02 0.02 -0.02 -0.02 0.03 6 6 0.03 0.03 -0.10 -0.02 0.06 -0.05 -0.04 0.09 0.00 7 6 0.01 -0.03 0.01 0.05 -0.07 0.07 0.04 -0.07 0.07 8 6 -0.01 -0.03 -0.01 0.05 0.07 0.07 -0.04 -0.07 -0.07 9 1 0.27 0.03 -0.48 -0.13 -0.06 0.15 0.05 0.08 0.11 10 1 0.16 -0.03 -0.31 0.04 0.04 -0.22 -0.03 -0.14 0.20 11 1 -0.16 -0.03 0.31 0.04 -0.04 -0.22 0.03 -0.14 -0.20 12 1 -0.27 0.03 0.48 -0.13 0.06 0.15 -0.05 0.08 -0.11 13 1 0.14 0.08 -0.08 0.30 0.39 -0.01 0.30 0.39 -0.01 14 1 -0.14 0.08 0.08 0.30 -0.39 -0.01 -0.30 0.39 0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 18 1 -0.11 -0.02 -0.06 -0.31 -0.05 -0.20 -0.33 -0.06 -0.21 19 1 0.11 -0.02 0.06 -0.31 0.05 -0.20 0.33 -0.06 0.21 25 26 27 A A A Frequencies -- 956.6673 976.2079 985.6474 Red. masses -- 1.6688 2.9045 1.6946 Frc consts -- 0.8999 1.6308 0.9700 IR Inten -- 21.3274 194.9317 0.0188 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.03 -0.02 -0.05 -0.01 0.00 0.03 2 6 -0.01 0.00 0.01 0.03 0.02 -0.05 0.01 0.00 -0.03 3 6 0.06 0.04 -0.08 -0.04 0.00 0.07 -0.05 -0.01 0.08 4 6 -0.02 0.01 0.07 0.02 -0.01 -0.04 0.06 0.00 -0.13 5 6 -0.02 -0.01 0.07 0.02 0.01 -0.04 -0.06 0.00 0.13 6 6 0.06 -0.04 -0.08 -0.04 0.00 0.07 0.05 -0.01 -0.08 7 6 -0.04 0.00 -0.02 -0.03 -0.05 0.06 -0.01 0.01 -0.01 8 6 -0.04 0.00 -0.02 -0.03 0.05 0.06 0.01 0.01 0.01 9 1 -0.17 0.03 0.43 0.19 0.01 -0.30 0.15 -0.01 -0.33 10 1 0.19 -0.03 -0.32 -0.08 -0.01 0.17 -0.26 0.03 0.51 11 1 0.19 0.03 -0.32 -0.08 0.01 0.17 0.26 0.03 -0.51 12 1 -0.17 -0.03 0.43 0.19 -0.01 -0.30 -0.15 -0.01 0.33 13 1 0.04 -0.21 -0.16 0.25 0.06 -0.17 -0.02 -0.07 -0.03 14 1 0.03 0.22 -0.16 0.25 -0.06 -0.17 0.02 -0.07 0.03 15 16 0.01 0.00 -0.01 0.05 0.00 -0.04 0.00 0.00 0.00 16 8 0.03 0.00 0.09 0.07 0.00 0.20 0.00 0.00 0.00 17 8 -0.07 0.00 -0.04 -0.19 0.00 -0.09 0.00 0.00 0.00 18 1 0.18 -0.05 -0.07 0.02 -0.15 -0.39 0.06 0.00 0.02 19 1 0.18 0.05 -0.07 0.02 0.15 -0.39 -0.06 0.00 -0.02 28 29 30 A A A Frequencies -- 1025.1475 1049.1450 1103.5186 Red. masses -- 1.7310 1.1965 1.8017 Frc consts -- 1.0718 0.7760 1.2927 IR Inten -- 38.3960 2.1931 3.3071 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 0.00 0.00 -0.03 -0.01 0.04 -0.01 2 6 -0.01 0.00 0.03 0.00 0.00 0.03 -0.01 -0.04 -0.01 3 6 -0.01 -0.03 -0.02 0.00 -0.01 -0.01 -0.02 0.06 -0.01 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.08 0.15 0.03 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.08 -0.15 0.03 6 6 -0.01 0.03 -0.02 0.00 -0.01 0.01 -0.02 -0.06 -0.01 7 6 0.07 0.02 -0.04 -0.06 0.02 0.06 0.00 -0.01 0.01 8 6 0.07 -0.02 -0.04 0.06 0.02 -0.06 0.00 0.01 0.01 9 1 -0.09 -0.03 0.05 -0.03 -0.01 0.01 -0.53 0.06 -0.27 10 1 -0.02 0.05 -0.03 -0.01 0.03 -0.02 -0.02 0.31 -0.01 11 1 -0.02 -0.05 -0.03 0.01 0.03 0.02 -0.02 -0.31 -0.01 12 1 -0.09 0.03 0.05 0.03 -0.01 -0.01 -0.53 -0.06 -0.27 13 1 -0.30 0.19 0.35 0.32 -0.22 -0.38 0.05 0.03 -0.02 14 1 -0.30 -0.19 0.35 -0.32 -0.22 0.38 0.05 -0.03 -0.02 15 16 0.06 0.00 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.03 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.11 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.25 0.15 0.35 0.29 -0.11 -0.31 -0.04 -0.01 -0.03 19 1 -0.25 -0.15 0.36 -0.29 -0.11 0.31 -0.04 0.01 -0.03 31 32 33 A A A Frequencies -- 1165.0159 1193.3606 1223.1915 Red. masses -- 1.3488 1.0583 17.7457 Frc consts -- 1.0786 0.8880 15.6434 IR Inten -- 11.2435 1.5602 220.8484 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 -0.03 0.02 -0.04 0.01 0.00 0.00 0.01 2 6 0.04 0.07 0.03 0.02 0.04 0.01 0.00 0.00 0.01 3 6 0.00 -0.07 0.00 -0.02 0.01 -0.01 0.00 0.01 0.00 4 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.00 -0.07 0.00 -0.02 -0.01 -0.01 0.00 -0.01 0.00 7 6 -0.01 -0.05 0.01 -0.01 0.00 0.00 -0.02 -0.01 -0.01 8 6 0.01 -0.05 -0.01 -0.01 0.00 0.00 -0.02 0.01 -0.01 9 1 0.30 -0.06 0.15 0.26 0.02 0.13 0.00 0.01 0.02 10 1 -0.24 0.51 -0.11 -0.26 0.57 -0.13 -0.01 0.02 0.01 11 1 0.24 0.51 0.11 -0.26 -0.57 -0.13 -0.01 -0.02 0.01 12 1 -0.30 -0.05 -0.15 0.26 -0.02 0.13 0.00 -0.01 0.02 13 1 0.03 0.05 -0.01 -0.01 -0.04 -0.01 0.13 -0.13 -0.19 14 1 -0.03 0.05 0.01 -0.01 0.04 -0.01 0.13 0.13 -0.19 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.32 0.00 0.38 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 -0.54 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.00 -0.20 18 1 -0.17 -0.03 -0.06 0.03 0.00 0.00 0.05 -0.02 -0.02 19 1 0.17 -0.03 0.06 0.03 0.00 0.00 0.05 0.02 -0.02 34 35 36 A A A Frequencies -- 1268.8136 1304.7045 1314.1181 Red. masses -- 1.3218 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1974 IR Inten -- 0.0138 13.4134 56.0254 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 -0.03 0.02 0.05 0.00 -0.06 0.01 -0.03 2 6 0.05 0.08 0.03 -0.02 0.05 0.00 -0.06 -0.01 -0.03 3 6 0.01 -0.03 0.00 -0.04 -0.03 -0.02 -0.01 0.02 0.00 4 6 0.00 -0.03 0.00 0.00 0.02 0.00 0.01 0.05 0.01 5 6 0.00 -0.03 0.00 0.00 0.02 0.00 0.01 -0.05 0.01 6 6 -0.01 -0.03 0.00 0.04 -0.03 0.02 -0.01 -0.02 0.00 7 6 0.00 -0.03 0.01 0.01 0.00 0.01 -0.02 -0.01 0.00 8 6 0.00 -0.03 -0.01 -0.01 0.00 -0.01 -0.02 0.01 0.00 9 1 -0.61 -0.04 -0.29 0.00 -0.02 0.00 0.18 0.02 0.09 10 1 -0.05 0.07 -0.02 0.10 -0.20 0.05 0.05 -0.03 0.02 11 1 0.05 0.07 0.02 -0.10 -0.20 -0.05 0.05 0.03 0.02 12 1 0.61 -0.04 0.29 0.00 -0.02 0.00 0.18 -0.02 0.09 13 1 0.05 0.12 0.00 -0.15 -0.39 -0.02 0.19 0.45 0.00 14 1 -0.05 0.12 0.00 0.15 -0.39 0.02 0.19 -0.45 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 -0.07 -0.01 0.00 -0.43 -0.01 -0.28 0.38 0.01 0.26 19 1 0.07 -0.01 0.00 0.43 -0.01 0.28 0.38 -0.01 0.26 37 38 39 A A A Frequencies -- 1354.7696 1381.9459 1449.3285 Red. masses -- 2.0054 1.9509 6.6479 Frc consts -- 2.1686 2.1952 8.2275 IR Inten -- 0.1100 1.9052 28.9100 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 -0.04 -0.05 0.07 -0.02 -0.17 0.36 -0.08 2 6 0.06 0.08 0.04 -0.05 -0.07 -0.02 -0.17 -0.36 -0.08 3 6 -0.10 -0.08 -0.05 -0.06 0.00 -0.03 0.19 0.11 0.10 4 6 -0.04 0.07 -0.02 0.02 0.15 0.01 -0.03 -0.17 -0.02 5 6 0.04 0.07 0.02 0.02 -0.15 0.01 -0.03 0.17 -0.02 6 6 0.10 -0.08 0.05 -0.06 0.00 -0.03 0.19 -0.11 0.10 7 6 -0.06 -0.06 -0.01 0.07 0.04 0.03 0.04 -0.02 0.02 8 6 0.06 -0.06 0.01 0.07 -0.04 0.03 0.04 0.02 0.02 9 1 0.19 -0.05 0.09 0.47 0.02 0.23 0.02 0.04 0.00 10 1 0.20 -0.45 0.10 0.13 -0.14 0.06 -0.22 0.31 -0.11 11 1 -0.20 -0.45 -0.10 0.13 0.14 0.06 -0.22 -0.31 -0.11 12 1 -0.19 -0.05 -0.09 0.47 -0.02 0.23 0.02 -0.04 0.00 13 1 0.10 0.31 -0.02 -0.01 -0.21 -0.01 0.02 0.07 0.02 14 1 -0.10 0.31 0.02 -0.01 0.21 -0.01 0.02 -0.07 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 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 0.17 -0.04 0.14 -0.26 0.04 -0.17 -0.26 0.03 -0.10 19 1 -0.17 -0.04 -0.14 -0.26 -0.04 -0.17 -0.26 -0.03 -0.10 40 41 42 A A A Frequencies -- 1532.3988 1640.6049 1652.0048 Red. masses -- 7.0141 9.5786 9.8629 Frc consts -- 9.7043 15.1900 15.8590 IR Inten -- 73.3536 3.5672 2.3326 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.26 0.09 0.43 0.17 0.16 -0.14 -0.06 -0.05 2 6 0.28 -0.26 0.09 -0.43 0.17 -0.16 -0.14 0.06 -0.05 3 6 -0.16 0.05 -0.07 0.00 0.05 -0.01 -0.29 0.21 -0.14 4 6 0.08 -0.02 0.04 0.08 -0.05 0.04 0.28 -0.32 0.14 5 6 0.08 0.02 0.04 -0.09 -0.05 -0.04 0.28 0.32 0.14 6 6 -0.16 -0.05 -0.07 0.00 0.05 0.01 -0.29 -0.21 -0.14 7 6 -0.17 -0.19 -0.11 -0.31 -0.19 -0.11 0.13 0.07 0.05 8 6 -0.17 0.19 -0.11 0.31 -0.19 0.11 0.13 -0.07 0.05 9 1 0.24 0.04 0.09 -0.09 0.03 -0.03 -0.04 0.18 -0.01 10 1 0.10 -0.08 0.04 0.00 0.12 0.01 0.19 -0.04 0.10 11 1 0.10 0.08 0.04 0.00 0.12 -0.01 0.19 0.04 0.10 12 1 0.24 -0.04 0.09 0.09 0.03 0.03 -0.04 -0.18 -0.01 13 1 -0.24 0.21 0.14 -0.18 0.11 -0.07 0.08 -0.04 0.04 14 1 -0.24 -0.21 0.14 0.18 0.11 0.07 0.08 0.04 0.04 15 16 -0.02 0.00 0.02 0.00 0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.09 -0.12 0.06 0.06 -0.17 0.06 -0.01 0.06 -0.03 19 1 -0.09 0.12 0.06 -0.06 -0.17 -0.06 -0.01 -0.07 -0.03 43 44 45 A A A Frequencies -- 1729.2806 2698.7149 2702.1170 Red. masses -- 9.5878 1.0940 1.0953 Frc consts -- 16.8927 4.6943 4.7116 IR Inten -- 0.4873 17.2266 90.0591 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 -0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.33 0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.37 -0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 -0.02 -0.01 -0.03 0.04 -0.04 0.03 -0.04 0.04 8 6 0.01 -0.02 0.01 0.03 0.04 0.04 0.03 0.04 0.04 9 1 -0.08 -0.17 -0.03 0.00 0.03 0.00 0.00 0.03 0.00 10 1 -0.03 -0.27 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 11 1 0.03 -0.27 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 12 1 0.08 -0.17 0.03 0.00 0.03 0.00 0.00 -0.02 0.00 13 1 -0.01 0.00 0.02 0.39 -0.15 0.43 -0.38 0.14 -0.41 14 1 0.01 0.00 -0.02 -0.39 -0.15 -0.42 -0.38 -0.14 -0.42 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 -0.02 0.00 -0.07 -0.36 0.07 0.07 0.38 -0.07 19 1 -0.01 -0.02 0.00 0.07 -0.36 -0.07 0.07 -0.38 -0.07 46 47 48 A A A Frequencies -- 2744.0356 2748.4194 2753.7100 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.4788 53.1405 58.8192 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 4 6 0.03 0.02 0.02 0.03 0.01 0.01 -0.03 -0.02 -0.01 5 6 -0.03 0.02 -0.02 0.03 -0.01 0.01 0.03 -0.02 0.01 6 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 9 1 -0.01 0.46 0.00 -0.01 0.57 0.00 -0.01 0.51 0.00 10 1 -0.42 -0.24 -0.21 -0.33 -0.19 -0.16 0.36 0.20 0.17 11 1 0.42 -0.24 0.21 -0.33 0.19 -0.16 -0.36 0.20 -0.17 12 1 0.01 0.46 0.00 -0.01 -0.57 0.00 0.01 0.51 0.00 13 1 -0.02 0.01 -0.02 0.03 -0.01 0.03 -0.08 0.04 -0.09 14 1 0.02 0.01 0.02 0.03 0.01 0.03 0.08 0.04 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 0.00 0.01 0.00 0.00 0.03 -0.01 -0.02 -0.16 0.04 19 1 0.00 0.01 0.00 0.00 -0.03 -0.01 0.02 -0.16 -0.04 49 50 51 A A A Frequencies -- 2761.0057 2761.6546 2770.5794 Red. masses -- 1.0554 1.0757 1.0578 Frc consts -- 4.7403 4.8335 4.7838 IR Inten -- 421.2327 249.4223 21.0874 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 4 6 0.01 0.01 0.00 -0.04 -0.02 -0.02 0.01 0.01 0.01 5 6 -0.01 0.01 0.00 -0.04 0.02 -0.02 0.01 -0.01 0.01 6 6 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 7 6 0.02 0.03 0.01 -0.01 -0.01 -0.01 -0.02 -0.03 -0.01 8 6 -0.02 0.03 -0.01 -0.01 0.01 -0.01 -0.02 0.03 -0.01 9 1 0.00 -0.15 0.00 -0.01 0.35 0.00 0.00 -0.20 0.00 10 1 -0.10 -0.06 -0.05 0.43 0.25 0.21 -0.16 -0.09 -0.08 11 1 0.10 -0.06 0.05 0.43 -0.25 0.21 -0.16 0.09 -0.08 12 1 0.00 -0.15 0.00 -0.01 -0.36 0.00 0.00 0.20 0.00 13 1 -0.23 0.11 -0.26 0.11 -0.05 0.12 0.23 -0.11 0.26 14 1 0.23 0.11 0.26 0.11 0.05 0.12 0.23 0.11 0.26 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 -0.07 -0.56 0.12 0.03 0.22 -0.05 0.06 0.52 -0.12 19 1 0.07 -0.55 -0.12 0.03 -0.23 -0.05 0.06 -0.52 -0.12 ------------------- - 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 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 -- 899.969762574.268572757.06760 X 0.99977 0.00000 0.02125 Y 0.00000 1.00000 0.00004 Z -0.02125 -0.00004 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09624 0.03365 0.03142 Rotational constants (GHZ): 2.00534 0.70107 0.65459 1 imaginary frequencies ignored. Zero-point vibrational energy 345405.8 (Joules/Mol) 82.55396 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.93 111.82 140.97 215.71 237.93 (Kelvin) 327.50 347.37 413.88 526.90 590.21 636.69 646.39 699.73 803.36 1019.00 1049.53 1066.64 1169.75 1180.70 1236.68 1286.71 1358.97 1375.30 1376.43 1404.54 1418.13 1474.96 1509.48 1587.72 1676.20 1716.98 1759.90 1825.54 1877.18 1890.72 1949.21 1988.31 2085.26 2204.78 2360.46 2376.86 2488.05 3882.84 3887.74 3948.05 3954.36 3961.97 3972.47 3973.40 3986.24 Zero-point correction= 0.131558 (Hartree/Particle) Thermal correction to Energy= 0.141999 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095060 Sum of electronic and zero-point Energies= 0.135560 Sum of electronic and thermal Energies= 0.146000 Sum of electronic and thermal Enthalpies= 0.146944 Sum of electronic and thermal Free Energies= 0.099062 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.105 38.333 100.778 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.371 29.277 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.948 Vibration 3 0.603 1.951 3.494 Vibration 4 0.618 1.903 2.673 Vibration 5 0.624 1.885 2.487 Vibration 6 0.651 1.799 1.898 Vibration 7 0.658 1.777 1.792 Vibration 8 0.685 1.697 1.488 Vibration 9 0.739 1.542 1.096 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.363 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.188622D-43 -43.724409 -100.679171 Total V=0 0.613751D+17 16.787992 38.655781 Vib (Bot) 0.243538D-57 -57.613434 -132.659833 Vib (Bot) 1 0.279974D+01 0.447117 1.029525 Vib (Bot) 2 0.265068D+01 0.423357 0.974815 Vib (Bot) 3 0.209546D+01 0.321278 0.739771 Vib (Bot) 4 0.135248D+01 0.131129 0.301937 Vib (Bot) 5 0.122047D+01 0.086527 0.199236 Vib (Bot) 6 0.866177D+00 -0.062393 -0.143666 Vib (Bot) 7 0.811608D+00 -0.090654 -0.208738 Vib (Bot) 8 0.665629D+00 -0.176768 -0.407023 Vib (Bot) 9 0.498415D+00 -0.302409 -0.696322 Vib (Bot) 10 0.431224D+00 -0.365297 -0.841128 Vib (Bot) 11 0.389864D+00 -0.409086 -0.941956 Vib (Bot) 12 0.381932D+00 -0.418014 -0.962513 Vib (Bot) 13 0.342017D+00 -0.465952 -1.072895 Vib (Bot) 14 0.278798D+00 -0.554711 -1.277269 Vib (V=0) 0.792441D+03 2.898967 6.675118 Vib (V=0) 1 0.334403D+01 0.524271 1.207177 Vib (V=0) 2 0.319742D+01 0.504800 1.162345 Vib (V=0) 3 0.265428D+01 0.423947 0.976174 Vib (V=0) 4 0.194194D+01 0.288236 0.663687 Vib (V=0) 5 0.181892D+01 0.259813 0.598242 Vib (V=0) 6 0.150013D+01 0.176129 0.405553 Vib (V=0) 7 0.145326D+01 0.162344 0.373810 Vib (V=0) 8 0.133250D+01 0.124668 0.287059 Vib (V=0) 9 0.120599D+01 0.081343 0.187298 Vib (V=0) 10 0.116027D+01 0.064558 0.148651 Vib (V=0) 11 0.113403D+01 0.054625 0.125778 Vib (V=0) 12 0.112918D+01 0.052765 0.121495 Vib (V=0) 13 0.110579D+01 0.043671 0.100556 Vib (V=0) 14 0.107248D+01 0.030387 0.069969 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904713D+06 5.956511 13.715373 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010716 -0.000005622 -0.000000746 2 6 -0.000008867 -0.000000442 0.000008664 3 6 0.000001916 0.000000070 0.000002032 4 6 -0.000000960 0.000002024 -0.000000203 5 6 0.000000219 -0.000002471 -0.000001603 6 6 0.000001916 -0.000000630 -0.000000074 7 6 0.000010232 -0.000000424 -0.000005799 8 6 -0.000003349 -0.000000158 -0.000008413 9 1 0.000000095 0.000000289 -0.000000286 10 1 0.000001056 0.000000197 -0.000001072 11 1 -0.000000649 0.000000066 0.000000828 12 1 -0.000001218 0.000000069 0.000002274 13 1 0.000001364 0.000000150 0.000001294 14 1 0.000002447 0.000002281 -0.000002604 15 16 0.000005553 0.000009199 0.000006146 16 8 0.000002446 -0.000001999 -0.000001210 17 8 0.000000418 -0.000001315 -0.000000738 18 1 -0.000000133 0.000000393 -0.000000711 19 1 -0.000001768 -0.000001676 0.000002222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010716 RMS 0.000003646 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011419 RMS 0.000002288 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04102 0.00609 0.00667 0.00731 0.00844 Eigenvalues --- 0.00852 0.01085 0.01490 0.01655 0.01704 Eigenvalues --- 0.01807 0.01998 0.02112 0.02234 0.02322 Eigenvalues --- 0.02566 0.02862 0.03017 0.03282 0.03590 Eigenvalues --- 0.03694 0.04569 0.06615 0.07902 0.10307 Eigenvalues --- 0.10512 0.10922 0.11043 0.11049 0.11630 Eigenvalues --- 0.14792 0.14917 0.15918 0.22737 0.23391 Eigenvalues --- 0.25951 0.26188 0.26916 0.27074 0.27523 Eigenvalues --- 0.27988 0.30575 0.35678 0.38932 0.42781 Eigenvalues --- 0.49748 0.52278 0.55779 0.59524 0.63731 Eigenvalues --- 0.70387 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D19 D12 1 -0.52918 -0.52915 0.29143 -0.29139 0.24288 D22 R20 R19 A29 R3 1 -0.24286 -0.11443 -0.11443 0.10812 0.09885 Angle between quadratic step and forces= 56.12 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014347 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 2.75870 0.00000 0.00000 0.00000 0.00000 2.75870 R2 2.75390 0.00000 0.00000 0.00001 0.00001 2.75391 R3 2.59706 -0.00001 0.00000 -0.00003 -0.00003 2.59703 R4 2.75392 0.00000 0.00000 -0.00001 -0.00001 2.75391 R5 2.59700 0.00000 0.00000 0.00003 0.00003 2.59703 R6 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05205 0.00000 0.00000 -0.00002 -0.00002 2.05203 R14 4.47451 0.00000 0.00000 0.00032 0.00032 4.47484 R15 2.04848 0.00000 0.00000 -0.00001 -0.00001 2.04847 R16 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R17 4.47527 -0.00001 0.00000 -0.00043 -0.00043 4.47484 R18 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R19 4.68505 0.00000 0.00000 0.00021 0.00021 4.68526 R20 4.68510 0.00001 0.00000 0.00016 0.00016 4.68526 R21 2.69084 0.00000 0.00000 0.00001 0.00001 2.69085 R22 2.69422 0.00000 0.00000 0.00000 0.00000 2.69421 A1 2.05910 0.00000 0.00000 0.00000 0.00000 2.05910 A2 2.09115 0.00000 0.00000 0.00000 0.00000 2.09115 A3 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A4 2.05909 0.00000 0.00000 0.00001 0.00001 2.05910 A5 2.09117 0.00000 0.00000 -0.00002 -0.00002 2.09115 A6 2.11849 0.00000 0.00000 0.00002 0.00002 2.11851 A7 2.11905 0.00000 0.00000 0.00000 0.00000 2.11904 A8 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A10 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A16 2.11905 0.00000 0.00000 0.00000 0.00000 2.11904 A17 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11948 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.16687 0.00000 0.00000 0.00002 0.00002 2.16689 A20 1.59459 -0.00001 0.00000 -0.00019 -0.00019 1.59440 A21 2.11518 0.00000 0.00000 0.00002 0.00002 2.11521 A22 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A23 1.97777 0.00000 0.00000 0.00011 0.00011 1.97789 A24 2.16692 0.00000 0.00000 -0.00003 -0.00003 2.16689 A25 1.59445 -0.00001 0.00000 -0.00004 -0.00004 1.59440 A26 2.11521 0.00000 0.00000 -0.00001 -0.00001 2.11521 A27 1.95091 0.00000 0.00000 0.00000 0.00000 1.95092 A28 1.97803 0.00000 0.00000 -0.00015 -0.00015 1.97789 A29 1.27899 0.00000 0.00000 0.00001 0.00001 1.27900 A30 1.18668 0.00000 0.00000 -0.00006 -0.00006 1.18662 A31 1.98250 0.00000 0.00000 -0.00009 -0.00009 1.98242 A32 1.86937 0.00000 0.00000 0.00004 0.00004 1.86940 A33 1.18664 0.00000 0.00000 -0.00002 -0.00002 1.18662 A34 1.98245 0.00000 0.00000 -0.00004 -0.00004 1.98242 A35 1.86934 0.00000 0.00000 0.00006 0.00006 1.86940 A36 0.91250 0.00000 0.00000 -0.00007 -0.00007 0.91243 A37 2.43137 0.00000 0.00000 -0.00011 -0.00011 2.43125 A38 1.47357 0.00000 0.00000 0.00009 0.00009 1.47366 A39 2.43128 0.00000 0.00000 -0.00003 -0.00003 2.43125 A40 1.47356 0.00000 0.00000 0.00010 0.00010 1.47366 A41 2.24417 0.00000 0.00000 0.00001 0.00001 2.24419 D1 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D2 -2.96246 0.00000 0.00000 0.00002 0.00002 -2.96244 D3 2.96236 0.00000 0.00000 0.00009 0.00009 2.96244 D4 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D5 -0.02524 0.00000 0.00000 -0.00010 -0.00010 -0.02534 D6 3.13356 0.00000 0.00000 -0.00015 -0.00015 3.13341 D7 -2.98473 0.00000 0.00000 -0.00010 -0.00010 -2.98483 D8 0.17407 0.00000 0.00000 -0.00015 -0.00015 0.17392 D9 0.64310 0.00000 0.00000 -0.00020 -0.00020 0.64290 D10 -0.79320 0.00000 0.00000 -0.00002 -0.00002 -0.79322 D11 -2.86154 0.00000 0.00000 -0.00004 -0.00004 -2.86157 D12 -2.68388 0.00000 0.00000 -0.00020 -0.00020 -2.68408 D13 2.16300 0.00000 0.00000 -0.00002 -0.00002 2.16298 D14 0.09466 0.00000 0.00000 -0.00003 -0.00003 0.09463 D15 0.02534 0.00000 0.00000 0.00001 0.00001 0.02534 D16 -3.13338 0.00000 0.00000 -0.00003 -0.00003 -3.13341 D17 2.98476 0.00000 0.00000 0.00007 0.00007 2.98483 D18 -0.17395 0.00000 0.00000 0.00003 0.00003 -0.17392 D19 -0.64276 0.00000 0.00000 -0.00014 -0.00014 -0.64290 D20 0.79305 0.00000 0.00000 0.00017 0.00017 0.79322 D21 2.86161 0.00000 0.00000 -0.00004 -0.00004 2.86157 D22 2.68429 0.00000 0.00000 -0.00021 -0.00021 2.68408 D23 -2.16308 0.00000 0.00000 0.00011 0.00011 -2.16298 D24 -0.09452 0.00000 0.00000 -0.00011 -0.00011 -0.09463 D25 -0.02592 0.00000 0.00000 -0.00009 -0.00009 -0.02600 D26 3.12076 0.00000 0.00000 -0.00008 -0.00008 3.12068 D27 3.13353 0.00000 0.00000 -0.00005 -0.00005 3.13348 D28 -0.00297 0.00000 0.00000 -0.00005 -0.00005 -0.00302 D29 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D30 -3.13681 0.00000 0.00000 0.00011 0.00011 -3.13670 D31 3.13663 0.00000 0.00000 0.00007 0.00007 3.13670 D32 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D33 0.02598 0.00000 0.00000 0.00002 0.00002 0.02600 D34 -3.13356 0.00000 0.00000 0.00008 0.00008 -3.13348 D35 -3.12066 0.00000 0.00000 -0.00002 -0.00002 -3.12068 D36 0.00299 0.00000 0.00000 0.00003 0.00003 0.00302 D37 0.87960 0.00000 0.00000 0.00013 0.00013 0.87973 D38 1.34668 0.00000 0.00000 0.00012 0.00012 1.34680 D39 -1.02191 0.00000 0.00000 0.00015 0.00015 -1.02176 D40 2.68132 0.00000 0.00000 0.00019 0.00019 2.68151 D41 3.06224 0.00000 0.00000 0.00009 0.00009 3.06233 D42 -2.75387 0.00000 0.00000 0.00008 0.00008 -2.75379 D43 1.16073 0.00000 0.00000 0.00012 0.00012 1.16084 D44 -1.41922 0.00000 0.00000 0.00015 0.00015 -1.41907 D45 -0.87961 0.00000 0.00000 -0.00012 -0.00012 -0.87973 D46 -1.34671 0.00000 0.00000 -0.00009 -0.00009 -1.34680 D47 1.02197 0.00000 0.00000 -0.00021 -0.00021 1.02176 D48 -2.68136 0.00000 0.00000 -0.00015 -0.00015 -2.68151 D49 -3.06229 0.00000 0.00000 -0.00004 -0.00004 -3.06233 D50 2.75379 0.00000 0.00000 -0.00001 -0.00001 2.75379 D51 -1.16071 0.00000 0.00000 -0.00013 -0.00013 -1.16084 D52 1.41914 0.00000 0.00000 -0.00007 -0.00007 1.41907 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000832 0.001800 YES RMS Displacement 0.000143 0.001200 YES Predicted change in Energy=-7.189440D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,15) 2.3678 -DE/DX = 0.0 ! ! R15 R(7,18) 1.084 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,15) 2.3682 -DE/DX = 0.0 ! ! R18 R(8,19) 1.084 -DE/DX = 0.0 ! ! R19 R(13,15) 2.4792 -DE/DX = 0.0 ! ! R20 R(14,15) 2.4792 -DE/DX = 0.0 ! ! R21 R(15,16) 1.4239 -DE/DX = 0.0 ! ! R22 R(15,17) 1.4257 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9778 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8138 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3817 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9771 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.815 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3806 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4124 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1425 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4376 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5941 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6235 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7817 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5941 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7818 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6235 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4123 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1427 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4374 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.1526 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3635 -DE/DX = 0.0 ! ! A21 A(1,7,18) 121.1911 -DE/DX = 0.0 ! ! A22 A(13,7,18) 111.7793 -DE/DX = 0.0 ! ! A23 A(15,7,18) 113.3181 -DE/DX = 0.0 ! ! A24 A(2,8,14) 124.1554 -DE/DX = 0.0 ! ! A25 A(2,8,15) 91.3551 -DE/DX = 0.0 ! ! A26 A(2,8,19) 121.1929 -DE/DX = 0.0 ! ! A27 A(14,8,19) 111.779 -DE/DX = 0.0 ! ! A28 A(15,8,19) 113.333 -DE/DX = 0.0 ! ! A29 A(7,15,8) 73.2807 -DE/DX = 0.0 ! ! A30 A(7,15,14) 67.9918 -DE/DX = 0.0 ! ! A31 A(7,15,16) 113.5891 -DE/DX = 0.0 ! ! A32 A(7,15,17) 107.1067 -DE/DX = 0.0 ! ! A33 A(8,15,13) 67.9897 -DE/DX = 0.0 ! ! A34 A(8,15,16) 113.5861 -DE/DX = 0.0 ! ! A35 A(8,15,17) 107.1053 -DE/DX = 0.0 ! ! A36 A(13,15,14) 52.2823 -DE/DX = 0.0 ! ! A37 A(13,15,16) 139.307 -DE/DX = 0.0 ! ! A38 A(13,15,17) 84.4292 -DE/DX = 0.0 ! ! A39 A(14,15,16) 139.3021 -DE/DX = 0.0 ! ! A40 A(14,15,17) 84.4287 -DE/DX = 0.0 ! ! A41 A(16,15,17) 128.5816 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0048 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7366 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7306 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0012 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4464 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5396 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.0124 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9735 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.8471 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -45.4469 -DE/DX = 0.0 ! ! D11 D(2,1,7,18) -163.9539 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -153.7751 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 123.9308 -DE/DX = 0.0 ! ! D14 D(6,1,7,18) 5.4238 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.4517 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.5292 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.0144 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9665 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.8275 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 45.4385 -DE/DX = 0.0 ! ! D21 D(1,2,8,19) 163.9584 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 153.7984 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -123.9356 -DE/DX = 0.0 ! ! D24 D(3,2,8,19) -5.4156 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4849 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.8065 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.5382 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.1704 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.0041 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.7259 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.7154 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) -0.0064 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4884 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.5399 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.8007 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.171 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 50.3974 -DE/DX = 0.0 ! ! D38 D(1,7,15,14) 77.1589 -DE/DX = 0.0 ! ! D39 D(1,7,15,16) -58.5511 -DE/DX = 0.0 ! ! D40 D(1,7,15,17) 153.6285 -DE/DX = 0.0 ! ! D41 D(18,7,15,8) 175.4534 -DE/DX = 0.0 ! ! D42 D(18,7,15,14) -157.7852 -DE/DX = 0.0 ! ! D43 D(18,7,15,16) 66.5049 -DE/DX = 0.0 ! ! D44 D(18,7,15,17) -81.3155 -DE/DX = 0.0 ! ! D45 D(2,8,15,7) -50.3978 -DE/DX = 0.0 ! ! D46 D(2,8,15,13) -77.1608 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) 58.5544 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) -153.6308 -DE/DX = 0.0 ! ! D49 D(19,8,15,7) -175.4562 -DE/DX = 0.0 ! ! D50 D(19,8,15,13) 157.7808 -DE/DX = 0.0 ! ! D51 D(19,8,15,16) -66.504 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 21 12:35:55 2017.