Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4364. 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 25-Jan-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-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=4,11=1,14=-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=1,11=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 2.8408 -0.72493 -0.45666 C 1.79716 -1.41498 0.05811 C 0.65143 -0.73355 0.65506 C 0.65119 0.73286 0.65557 C 1.79658 1.41515 0.05904 C 2.84051 0.72585 -0.45619 H -0.58468 -2.47737 0.80684 H 3.70449 -1.2304 -0.88763 H 1.78026 -2.50485 0.05916 C -0.47504 -1.41921 1.01573 C -0.47565 1.41777 1.01672 H 1.77925 2.50501 0.0608 H 3.704 1.23195 -0.88682 H -0.58576 2.47605 0.80863 S -1.80983 0.00029 -0.38548 O -1.40779 0.00065 -1.75015 O -3.11896 -0.00024 0.17652 H -1.1942 1.07787 1.75629 H -1.19405 -1.08002 1.75514 Add virtual bond connecting atoms S15 and C10 Dist= 4.54D+00. Add virtual bond connecting atoms S15 and C11 Dist= 4.53D+00. Add virtual bond connecting atoms S15 and H18 Dist= 4.68D+00. Add virtual bond connecting atoms S15 and H19 Dist= 4.68D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3529 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4508 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0896 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4606 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.09 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4664 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3672 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4606 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3672 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3529 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.09 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0896 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0841 calculate D2E/DX2 analytically ! ! R14 R(10,15) 2.4 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.0857 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0841 calculate D2E/DX2 analytically ! ! R17 R(11,15) 2.399 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.0857 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4227 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4247 calculate D2E/DX2 analytically ! ! R21 R(15,18) 2.4753 calculate D2E/DX2 analytically ! ! R22 R(15,19) 2.4756 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.649 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.692 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6585 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5103 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.488 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.9958 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.8276 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 121.3429 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.0849 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.8305 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.0784 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 121.3456 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.5097 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9967 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.4877 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.6484 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.6589 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.6923 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.4658 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 90.4355 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 124.6556 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 114.1135 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 111.6652 calculate D2E/DX2 analytically ! ! A24 A(4,11,14) 121.4673 calculate D2E/DX2 analytically ! ! A25 A(4,11,15) 90.4569 calculate D2E/DX2 analytically ! ! A26 A(4,11,18) 124.6493 calculate D2E/DX2 analytically ! ! A27 A(14,11,15) 114.0845 calculate D2E/DX2 analytically ! ! A28 A(14,11,18) 111.6609 calculate D2E/DX2 analytically ! ! A29 A(10,15,11) 72.4779 calculate D2E/DX2 analytically ! ! A30 A(10,15,16) 113.7672 calculate D2E/DX2 analytically ! ! A31 A(10,15,17) 106.2917 calculate D2E/DX2 analytically ! ! A32 A(10,15,18) 67.2941 calculate D2E/DX2 analytically ! ! A33 A(11,15,16) 113.7878 calculate D2E/DX2 analytically ! ! A34 A(11,15,17) 106.3011 calculate D2E/DX2 analytically ! ! A35 A(11,15,19) 67.3011 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 129.6484 calculate D2E/DX2 analytically ! ! A37 A(16,15,18) 139.4273 calculate D2E/DX2 analytically ! ! A38 A(16,15,19) 139.3995 calculate D2E/DX2 analytically ! ! A39 A(17,15,18) 83.5336 calculate D2E/DX2 analytically ! ! A40 A(17,15,19) 83.5293 calculate D2E/DX2 analytically ! ! A41 A(18,15,19) 51.6795 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.3002 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.6115 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.9609 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.1274 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.7492 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7492 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.2629 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 171.3825 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.6097 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -9.49 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0039 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 170.2471 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -170.2451 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.0019 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -4.4353 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) -123.359 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) 157.2299 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) 165.4643 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) 46.5406 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) -32.8705 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -1.2689 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.6049 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -171.3818 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 9.492 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -165.4664 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) -46.5626 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 32.9057 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 4.4273 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,15) 123.3311 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -157.2007 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.3023 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -178.9588 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -179.6107 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.1282 calculate D2E/DX2 analytically ! ! D37 D(3,10,15,11) -51.1576 calculate D2E/DX2 analytically ! ! D38 D(3,10,15,16) 57.6952 calculate D2E/DX2 analytically ! ! D39 D(3,10,15,17) -153.5368 calculate D2E/DX2 analytically ! ! D40 D(3,10,15,18) -77.9837 calculate D2E/DX2 analytically ! ! D41 D(7,10,15,11) -176.2792 calculate D2E/DX2 analytically ! ! D42 D(7,10,15,16) -67.4264 calculate D2E/DX2 analytically ! ! D43 D(7,10,15,17) 81.3416 calculate D2E/DX2 analytically ! ! D44 D(7,10,15,18) 156.8947 calculate D2E/DX2 analytically ! ! D45 D(4,11,15,10) 51.1585 calculate D2E/DX2 analytically ! ! D46 D(4,11,15,16) -57.6677 calculate D2E/DX2 analytically ! ! D47 D(4,11,15,17) 153.5252 calculate D2E/DX2 analytically ! ! D48 D(4,11,15,19) 77.9789 calculate D2E/DX2 analytically ! ! D49 D(14,11,15,10) 176.2842 calculate D2E/DX2 analytically ! ! D50 D(14,11,15,16) 67.458 calculate D2E/DX2 analytically ! ! D51 D(14,11,15,17) -81.3491 calculate D2E/DX2 analytically ! ! D52 D(14,11,15,19) -156.8954 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 2.840797 -0.724926 -0.456664 2 6 0 1.797156 -1.414980 0.058105 3 6 0 0.651434 -0.733550 0.655063 4 6 0 0.651186 0.732860 0.655572 5 6 0 1.796584 1.415145 0.059038 6 6 0 2.840511 0.725848 -0.456189 7 1 0 -0.584681 -2.477374 0.806836 8 1 0 3.704488 -1.230402 -0.887632 9 1 0 1.780260 -2.504851 0.059163 10 6 0 -0.475043 -1.419206 1.015732 11 6 0 -0.475647 1.417771 1.016716 12 1 0 1.779247 2.505010 0.060801 13 1 0 3.703998 1.231952 -0.886823 14 1 0 -0.585764 2.476046 0.808630 15 16 0 -1.809825 0.000293 -0.385476 16 8 0 -1.407792 0.000650 -1.750150 17 8 0 -3.118955 -0.000236 0.176522 18 1 0 -1.194198 1.077869 1.756290 19 1 0 -1.194046 -1.080017 1.755142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352904 0.000000 3 C 2.455468 1.460611 0.000000 4 C 2.855977 2.506677 1.466410 0.000000 5 C 2.436439 2.830125 2.506692 1.460583 0.000000 6 C 1.450774 2.436438 2.856008 2.455444 1.352913 7 H 4.049865 2.713379 2.142881 3.443233 4.623995 8 H 1.089588 2.136914 3.456575 3.944430 3.396351 9 H 2.135170 1.090002 2.183312 3.480414 3.920030 10 C 3.693883 2.465757 1.367171 2.455503 3.756208 11 C 4.214356 3.756201 2.455461 1.367216 2.465804 12 H 3.439062 3.920032 3.480428 2.183298 1.090004 13 H 2.181633 3.396349 3.944459 3.456550 2.136923 14 H 4.856800 4.624033 3.443218 2.142935 2.713481 15 S 4.707366 3.900009 2.771109 2.770742 3.899434 16 O 4.500008 3.942776 3.250309 3.250080 3.942332 17 O 6.036948 5.116998 3.870734 3.870514 5.116603 18 H 4.942511 4.248097 2.810747 2.176248 3.455314 19 H 4.614990 3.455347 2.176237 2.810775 4.248114 6 7 8 9 10 6 C 0.000000 7 H 4.856728 0.000000 8 H 2.181631 4.777356 0.000000 9 H 3.439060 2.480467 2.494653 0.000000 10 C 4.214345 1.084148 4.596403 2.679560 0.000000 11 C 3.693929 3.902319 5.302159 4.625255 2.836977 12 H 2.135176 5.564968 4.308060 5.009861 4.625277 13 H 1.089586 5.917799 2.462354 4.308057 5.302145 14 H 4.049978 4.953420 5.917882 5.564989 3.902325 15 S 4.707128 3.010219 5.672250 4.400246 2.400001 16 O 4.499814 3.654626 5.328680 4.440138 3.245938 17 O 6.036784 3.599452 7.014635 5.503560 3.115770 18 H 4.614960 3.729977 6.026240 4.956160 2.702035 19 H 4.942548 1.795332 5.567989 3.708503 1.085699 11 12 13 14 15 11 C 0.000000 12 H 2.679629 0.000000 13 H 4.596458 2.494661 0.000000 14 H 1.084146 2.480598 4.777488 0.000000 15 S 2.399045 4.399342 5.671911 3.008915 0.000000 16 O 3.245408 4.439435 5.328399 3.653857 1.422662 17 O 3.115084 5.502911 7.014391 3.598415 1.424663 18 H 1.085734 3.708475 5.567954 1.795313 2.475344 19 H 2.701910 4.956176 6.026277 3.729809 2.475581 16 17 18 19 16 O 0.000000 17 O 2.576848 0.000000 18 H 3.674390 2.713423 0.000000 19 H 3.674316 2.713530 2.157886 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.840797 0.724926 0.456664 2 6 0 1.797156 1.414980 -0.058105 3 6 0 0.651434 0.733550 -0.655063 4 6 0 0.651186 -0.732860 -0.655572 5 6 0 1.796584 -1.415145 -0.059038 6 6 0 2.840511 -0.725848 0.456189 7 1 0 -0.584681 2.477374 -0.806836 8 1 0 3.704488 1.230402 0.887632 9 1 0 1.780260 2.504851 -0.059163 10 6 0 -0.475043 1.419206 -1.015732 11 6 0 -0.475647 -1.417771 -1.016716 12 1 0 1.779247 -2.505010 -0.060801 13 1 0 3.703998 -1.231952 0.886823 14 1 0 -0.585764 -2.476046 -0.808630 15 16 0 -1.809825 -0.000293 0.385476 16 8 0 -1.407792 -0.000650 1.750150 17 8 0 -3.118955 0.000236 -0.176522 18 1 0 -1.194198 -1.077869 -1.756290 19 1 0 -1.194046 1.080017 -1.755142 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9778857 0.7023670 0.6575259 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.368328298208 1.369912171733 0.862970002119 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 3.396132515965 2.673925080468 -0.109802429581 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.231031821346 1.386208817118 -1.237889562416 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.230563405556 -1.384904481446 -1.238851433017 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.395052048651 -2.674236091457 -0.111565544062 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.367788070306 -1.371653369024 0.862072382206 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -1.104887278399 4.681558401889 -1.524698966782 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 7.000467670196 2.325123517651 1.677381494156 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 3.364203527606 4.733482787919 -0.111801759829 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -0.897701314133 2.681910696972 -1.919455197037 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -0.898842251578 -2.679198878420 -1.921314687552 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.362290042302 -4.733782466069 -0.114897131235 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 6.999542101164 -2.328051184643 1.675852705715 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 -1.106933053627 -4.679048819444 -1.528089135465 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 -3.420073512506 -0.000553874014 0.728444178171 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 -2.660341246066 -0.001228441461 3.307304298841 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 -5.893970684936 0.000445580163 -0.333578129058 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 -2.256706908860 -2.036877302185 -3.318907002555 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 -2.256420018200 2.040936263828 -3.316737596954 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 337.5498746209 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.369277744096E-02 A.U. after 21 cycles NFock= 20 Conv=0.66D-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=1.93D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=9.43D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.60D-03 Max=3.25D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.89D-04 Max=5.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.08D-05 Max=7.44D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.95D-05 Max=1.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.89D-06 Max=5.97D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.77D-06 Max=1.53D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 55 RMS=4.00D-07 Max=3.12D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.70D-08 Max=8.50D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 5 RMS=1.38D-08 Max=1.12D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.72D-09 Max=2.28D-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 -- -1.17802 -1.10895 -1.09284 -1.03209 -0.99869 Alpha occ. eigenvalues -- -0.91162 -0.85775 -0.78181 -0.73640 -0.73067 Alpha occ. eigenvalues -- -0.64127 -0.62059 -0.60245 -0.55283 -0.55241 Alpha occ. eigenvalues -- -0.54176 -0.53769 -0.53235 -0.52076 -0.51077 Alpha occ. eigenvalues -- -0.48243 -0.46648 -0.44278 -0.43364 -0.43049 Alpha occ. eigenvalues -- -0.41485 -0.40131 -0.33006 -0.32980 Alpha virt. eigenvalues -- -0.05282 -0.01507 0.01751 0.02748 0.04352 Alpha virt. eigenvalues -- 0.08167 0.10355 0.12932 0.13323 0.14645 Alpha virt. eigenvalues -- 0.15855 0.17089 0.17717 0.18392 0.19702 Alpha virt. eigenvalues -- 0.19767 0.20253 0.20414 0.20834 0.21372 Alpha virt. eigenvalues -- 0.21490 0.21496 0.22087 0.29279 0.29733 Alpha virt. eigenvalues -- 0.30410 0.30727 0.34120 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17802 -1.10895 -1.09284 -1.03209 -0.99869 1 1 C 1S 0.00842 0.29668 -0.04436 0.38838 -0.17160 2 1PX -0.00560 -0.09845 0.01332 -0.03820 0.07557 3 1PY -0.00157 -0.04404 0.00657 -0.06369 -0.11888 4 1PZ -0.00229 -0.04881 0.00714 -0.02047 0.03724 5 2 C 1S 0.01782 0.32702 -0.04640 0.17577 -0.37974 6 1PX -0.00942 -0.01679 0.00046 0.15191 0.03761 7 1PY -0.00696 -0.11568 0.01558 -0.06433 0.00327 8 1PZ -0.00277 -0.00798 0.00198 0.07121 0.01800 9 3 C 1S 0.05953 0.41257 -0.05932 -0.25049 -0.30281 10 1PX -0.02485 0.02791 -0.00155 0.18467 0.00174 11 1PY -0.00958 -0.05809 0.00534 0.02485 -0.20451 12 1PZ 0.00325 0.03218 0.00484 0.06821 -0.01743 13 4 C 1S 0.05955 0.41258 -0.05931 -0.25053 0.30272 14 1PX -0.02486 0.02792 -0.00155 0.18469 -0.00179 15 1PY 0.00958 0.05805 -0.00535 -0.02494 -0.20453 16 1PZ 0.00326 0.03223 0.00484 0.06820 0.01732 17 5 C 1S 0.01783 0.32703 -0.04639 0.17572 0.37976 18 1PX -0.00943 -0.01675 0.00045 0.15194 -0.03757 19 1PY 0.00696 0.11570 -0.01558 0.06422 0.00331 20 1PZ -0.00277 -0.00790 0.00197 0.07126 -0.01798 21 6 C 1S 0.00842 0.29668 -0.04436 0.38837 0.17167 22 1PX -0.00560 -0.09843 0.01331 -0.03816 -0.07562 23 1PY 0.00157 0.04411 -0.00659 0.06373 -0.11881 24 1PZ -0.00229 -0.04878 0.00714 -0.02043 -0.03732 25 7 H 1S 0.02198 0.06580 -0.01745 -0.10599 -0.14121 26 8 H 1S 0.00150 0.08418 -0.01308 0.14438 -0.06898 27 9 H 1S 0.00602 0.10010 -0.01469 0.04599 -0.17358 28 10 C 1S 0.06507 0.20197 -0.05203 -0.31630 -0.30549 29 1PX -0.00754 0.08854 0.00010 -0.05451 -0.10082 30 1PY -0.02613 -0.06597 0.01397 0.08010 -0.00033 31 1PZ 0.01758 0.03093 0.00570 -0.01040 -0.03634 32 11 C 1S 0.06513 0.20199 -0.05205 -0.31641 0.30542 33 1PX -0.00755 0.08857 0.00012 -0.05456 0.10079 34 1PY 0.02613 0.06591 -0.01398 -0.08006 -0.00043 35 1PZ 0.01763 0.03097 0.00570 -0.01045 0.03633 36 12 H 1S 0.00603 0.10010 -0.01469 0.04597 0.17359 37 13 H 1S 0.00150 0.08418 -0.01308 0.14437 0.06901 38 14 H 1S 0.02201 0.06581 -0.01746 -0.10604 0.14120 39 15 S 1S 0.63460 -0.02813 -0.00744 -0.01970 0.00003 40 1PX -0.15111 0.11791 0.30420 -0.09423 0.00004 41 1PY 0.00001 -0.00003 -0.00016 0.00002 -0.04642 42 1PZ 0.14306 0.00111 0.36814 0.06997 -0.00006 43 1D 0 0.04216 0.00529 0.07549 0.00331 0.00000 44 1D+1 0.07561 -0.01503 -0.00899 0.01563 -0.00001 45 1D-1 -0.00004 0.00001 -0.00001 -0.00001 0.00348 46 1D+2 0.05254 -0.01223 -0.04292 0.00720 0.00000 47 1D-2 -0.00005 0.00001 0.00003 0.00000 -0.00413 48 16 O 1S 0.44634 0.02092 0.58752 0.05943 -0.00004 49 1PX -0.09940 0.01863 -0.03100 -0.02528 0.00001 50 1PY 0.00007 0.00000 0.00004 0.00001 -0.01102 51 1PZ -0.24415 -0.00848 -0.18055 -0.00469 0.00000 52 17 O 1S 0.42903 -0.15460 -0.57042 0.08842 -0.00003 53 1PX 0.22580 -0.04674 -0.17785 0.00901 0.00000 54 1PY -0.00010 0.00002 0.00007 -0.00001 -0.01113 55 1PZ 0.12550 -0.03186 -0.04544 0.03025 -0.00001 56 18 H 1S 0.03822 0.07051 -0.03726 -0.14289 0.09341 57 19 H 1S 0.03820 0.07050 -0.03724 -0.14285 -0.09342 6 7 8 9 10 O O O O O Eigenvalues -- -0.91162 -0.85775 -0.78181 -0.73640 -0.73067 1 1 C 1S 0.28272 0.29416 0.10076 -0.24317 -0.03220 2 1PX -0.06444 0.15432 0.10663 -0.06827 -0.05489 3 1PY 0.18677 -0.11707 -0.20257 -0.14923 0.03216 4 1PZ -0.03282 0.07866 0.05080 -0.03493 -0.02248 5 2 C 1S 0.28476 -0.19001 -0.28814 0.12817 0.03943 6 1PX 0.16704 0.14900 -0.01950 -0.25939 0.01161 7 1PY -0.01348 0.01630 -0.19893 0.01256 -0.01007 8 1PZ 0.07906 0.08098 -0.01410 -0.13285 0.01615 9 3 C 1S -0.13221 -0.19622 0.20823 0.20975 -0.03033 10 1PX 0.15813 -0.21432 -0.03930 0.13547 0.02965 11 1PY -0.08687 0.06983 -0.31057 0.12371 -0.04508 12 1PZ 0.06082 -0.08560 -0.03222 0.06471 0.05802 13 4 C 1S 0.13207 -0.19635 0.20827 -0.20986 -0.02947 14 1PX -0.15821 -0.21430 -0.03919 -0.13521 0.03029 15 1PY -0.08678 -0.06961 0.31059 0.12407 0.04453 16 1PZ -0.06090 -0.08563 -0.03200 -0.06436 0.05839 17 5 C 1S -0.28481 -0.18995 -0.28813 -0.12799 0.04002 18 1PX -0.16697 0.14910 -0.01945 0.25943 0.01049 19 1PY -0.01336 -0.01641 0.19895 0.01246 0.01000 20 1PZ -0.07903 0.08103 -0.01399 0.13291 0.01559 21 6 C 1S -0.28259 0.29429 0.10074 0.24300 -0.03326 22 1PX 0.06455 0.15435 0.10671 0.06793 -0.05522 23 1PY 0.18675 0.11687 0.20251 -0.14940 -0.03147 24 1PZ 0.03296 0.07873 0.05093 0.03472 -0.02266 25 7 H 1S -0.16171 0.13447 -0.18271 -0.15985 -0.05900 26 8 H 1S 0.13861 0.18891 0.05221 -0.19342 -0.03806 27 9 H 1S 0.11772 -0.07513 -0.24924 0.06801 0.01054 28 10 C 1S -0.35632 0.27997 -0.16994 -0.24562 -0.08272 29 1PX -0.03154 -0.10692 0.06117 0.20090 -0.06825 30 1PY -0.00105 0.00981 -0.17586 -0.06861 -0.05066 31 1PZ -0.00378 -0.05025 0.01333 0.08925 0.04304 32 11 C 1S 0.35636 0.27986 -0.16995 0.24516 -0.08390 33 1PX 0.03148 -0.10697 0.06128 -0.20120 -0.06745 34 1PY -0.00110 -0.00974 0.17585 -0.06826 0.05102 35 1PZ 0.00375 -0.05027 0.01348 -0.08911 0.04358 36 12 H 1S -0.11775 -0.07511 -0.24924 -0.06799 0.01085 37 13 H 1S -0.13854 0.18898 0.05220 0.19322 -0.03892 38 14 H 1S 0.16175 0.13443 -0.18273 0.15957 -0.05978 39 15 S 1S 0.00008 0.08835 -0.00325 0.00114 0.50629 40 1PX 0.00007 0.07589 0.00546 0.00017 0.06609 41 1PY -0.06521 -0.00001 0.00006 -0.08655 0.00017 42 1PZ -0.00009 -0.06832 0.00270 -0.00020 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0.84419 28 10 C 1S 1.13245 29 1PX 1.05899 30 1PY 1.13208 31 1PZ 1.08236 32 11 C 1S 1.13246 33 1PX 1.05893 34 1PY 1.13215 35 1PZ 1.08228 36 12 H 1S 0.84419 37 13 H 1S 0.84963 38 14 H 1S 0.83429 39 15 S 1S 1.82960 40 1PX 0.82180 41 1PY 0.75668 42 1PZ 0.81289 43 1D 0 0.10836 44 1D+1 0.20968 45 1D-1 0.05395 46 1D+2 0.06994 47 1D-2 0.04516 48 16 O 1S 1.87452 49 1PX 1.65785 50 1PY 1.62357 51 1PZ 1.47609 52 17 O 1S 1.87407 53 1PX 1.52418 54 1PY 1.63240 55 1PZ 1.63040 56 18 H 1S 0.82370 57 19 H 1S 0.82371 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.124354 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.173468 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.943887 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.944021 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.173434 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.124375 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.834279 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849629 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844189 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.405874 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.405822 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844195 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849628 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834290 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.708068 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.632031 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.661047 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823698 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.823711 Mulliken charges: 1 1 C -0.124354 2 C -0.173468 3 C 0.056113 4 C 0.055979 5 C -0.173434 6 C -0.124375 7 H 0.165721 8 H 0.150371 9 H 0.155811 10 C -0.405874 11 C -0.405822 12 H 0.155805 13 H 0.150372 14 H 0.165710 15 S 1.291932 16 O -0.632031 17 O -0.661047 18 H 0.176302 19 H 0.176289 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026017 2 C -0.017657 3 C 0.056113 4 C 0.055979 5 C -0.017629 6 C 0.025997 10 C -0.063864 11 C -0.063811 15 S 1.291932 16 O -0.632031 17 O -0.661047 APT charges: 1 1 C -0.124354 2 C -0.173468 3 C 0.056113 4 C 0.055979 5 C -0.173434 6 C -0.124375 7 H 0.165721 8 H 0.150371 9 H 0.155811 10 C -0.405874 11 C -0.405822 12 H 0.155805 13 H 0.150372 14 H 0.165710 15 S 1.291932 16 O -0.632031 17 O -0.661047 18 H 0.176302 19 H 0.176289 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.026017 2 C -0.017657 3 C 0.056113 4 C 0.055979 5 C -0.017629 6 C 0.025997 10 C -0.063864 11 C -0.063811 15 S 1.291932 16 O -0.632031 17 O -0.661047 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2685 Y= -0.0008 Z= -1.9211 Tot= 3.7912 N-N= 3.375498746209D+02 E-N=-6.032079114654D+02 KE=-3.433730732723D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.178019 -0.910569 2 O -1.108951 -1.100656 3 O -1.092838 -0.872706 4 O -1.032091 -1.025071 5 O -0.998695 -1.003517 6 O -0.911623 -0.910706 7 O -0.857754 -0.858788 8 O -0.781809 -0.776755 9 O -0.736398 -0.735709 10 O -0.730665 -0.606541 11 O -0.641272 -0.624173 12 O -0.620592 -0.576835 13 O -0.602446 -0.607961 14 O -0.552832 -0.469355 15 O -0.552409 -0.403780 16 O -0.541758 -0.435646 17 O -0.537686 -0.519568 18 O -0.532351 -0.419335 19 O -0.520758 -0.531373 20 O -0.510772 -0.481312 21 O -0.482431 -0.441398 22 O -0.466477 -0.448565 23 O -0.442783 -0.438203 24 O -0.433644 -0.269468 25 O -0.430489 -0.269584 26 O -0.414854 -0.386076 27 O -0.401309 -0.406812 28 O -0.330061 -0.354289 29 O -0.329805 -0.283903 30 V -0.052820 -0.298098 31 V -0.015075 -0.167924 32 V 0.017512 -0.260728 33 V 0.027481 -0.236923 34 V 0.043517 -0.100011 35 V 0.081671 -0.238674 36 V 0.103554 -0.034172 37 V 0.129321 -0.215882 38 V 0.133227 -0.208665 39 V 0.146447 -0.229994 40 V 0.158554 -0.196484 41 V 0.170889 -0.215797 42 V 0.177167 -0.197552 43 V 0.183917 -0.208513 44 V 0.197017 -0.235290 45 V 0.197666 -0.221332 46 V 0.202529 -0.239953 47 V 0.204141 -0.242526 48 V 0.208343 -0.268402 49 V 0.213719 -0.225889 50 V 0.214901 -0.230036 51 V 0.214956 -0.231401 52 V 0.220867 -0.230586 53 V 0.292789 -0.071129 54 V 0.297330 -0.123957 55 V 0.304100 -0.090257 56 V 0.307269 -0.106322 57 V 0.341201 -0.038072 Total kinetic energy from orbitals=-3.433730732723D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 126.000 -0.016 80.383 30.925 -0.002 56.428 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 -0.000005341 -0.000027693 0.000000296 2 6 0.000019718 -0.000015134 -0.000013388 3 6 -0.000018134 -0.000024050 0.000019382 4 6 -0.000037442 0.000026885 0.000026432 5 6 0.000027141 0.000015354 -0.000016393 6 6 -0.000010541 0.000030433 0.000002033 7 1 -0.000003710 0.000004742 -0.000004609 8 1 0.000006397 0.000010252 -0.000005495 9 1 -0.000009506 0.000006301 0.000012254 10 6 0.002634872 -0.002782362 0.002770347 11 6 0.002652768 0.002791312 0.002791077 12 1 -0.000009474 -0.000007268 0.000012260 13 1 0.000006289 -0.000010053 -0.000005731 14 1 0.000001059 -0.000000305 -0.000009167 15 16 -0.005315406 -0.000028380 -0.005536717 16 8 0.000010107 0.000007370 -0.000018308 17 8 0.000013194 0.000005113 -0.000004218 18 1 0.000020945 0.000003781 -0.000011901 19 1 0.000017063 -0.000006298 -0.000008152 ------------------------------------------------------------------- Cartesian Forces: Max 0.005536717 RMS 0.001350100 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003476323 RMS 0.000535235 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 --- -0.02443 0.00525 0.00596 0.00696 0.00824 Eigenvalues --- 0.00863 0.01058 0.01401 0.01495 0.01610 Eigenvalues --- 0.01734 0.01967 0.02023 0.02226 0.02304 Eigenvalues --- 0.02551 0.02864 0.03013 0.03198 0.03512 Eigenvalues --- 0.03578 0.04291 0.06529 0.07906 0.10228 Eigenvalues --- 0.10355 0.10916 0.11043 0.11054 0.11469 Eigenvalues --- 0.14753 0.14854 0.15956 0.22825 0.23456 Eigenvalues --- 0.25903 0.26182 0.26979 0.27100 0.27502 Eigenvalues --- 0.27976 0.30270 0.36620 0.38667 0.42349 Eigenvalues --- 0.49910 0.52527 0.57218 0.61306 0.64355 Eigenvalues --- 0.70756 Eigenvectors required to have negative eigenvalues: R17 R14 D29 D22 D32 1 -0.51781 -0.51774 0.30379 -0.30366 0.24369 D19 R22 R21 A29 A36 1 -0.24361 -0.12642 -0.12639 0.10405 -0.08331 RFO step: Lambda0=9.551941788D-04 Lambda=-2.31377485D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02040999 RMS(Int)= 0.00051521 Iteration 2 RMS(Cart)= 0.00045561 RMS(Int)= 0.00016966 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00016966 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55662 0.00003 0.00000 0.00396 0.00400 2.56061 R2 2.74157 0.00007 0.00000 -0.00550 -0.00543 2.73613 R3 2.05902 0.00000 0.00000 -0.00010 -0.00010 2.05892 R4 2.76015 -0.00001 0.00000 -0.00667 -0.00670 2.75346 R5 2.05981 -0.00001 0.00000 -0.00023 -0.00023 2.05958 R6 2.77111 0.00063 0.00000 -0.01357 -0.01375 2.75736 R7 2.58358 0.00031 0.00000 0.01435 0.01429 2.59787 R8 2.76010 0.00000 0.00000 -0.00662 -0.00665 2.75345 R9 2.58366 0.00030 0.00000 0.01429 0.01423 2.59789 R10 2.55663 0.00002 0.00000 0.00395 0.00398 2.56062 R11 2.05981 -0.00001 0.00000 -0.00023 -0.00023 2.05958 R12 2.05902 0.00000 0.00000 -0.00009 -0.00009 2.05892 R13 2.04874 0.00000 0.00000 -0.00006 -0.00006 2.04868 R14 4.53534 0.00346 0.00000 -0.07699 -0.07714 4.45821 R15 2.05167 -0.00008 0.00000 0.00038 0.00052 2.05219 R16 2.04874 0.00000 0.00000 -0.00005 -0.00005 2.04869 R17 4.53354 0.00348 0.00000 -0.07541 -0.07555 4.45799 R18 2.05174 -0.00008 0.00000 0.00033 0.00046 2.05220 R19 2.68844 0.00002 0.00000 0.00334 0.00334 2.69178 R20 2.69222 -0.00001 0.00000 0.00277 0.00277 2.69499 R21 4.67772 0.00090 0.00000 0.00110 0.00125 4.67897 R22 4.67817 0.00089 0.00000 0.00072 0.00086 4.67903 A1 2.10572 0.00006 0.00000 -0.00100 -0.00100 2.10472 A2 2.12393 -0.00002 0.00000 -0.00126 -0.00126 2.12266 A3 2.05353 -0.00004 0.00000 0.00226 0.00226 2.05579 A4 2.12075 -0.00001 0.00000 -0.00193 -0.00201 2.11874 A5 2.12036 0.00002 0.00000 -0.00086 -0.00082 2.11954 A6 2.04196 -0.00001 0.00000 0.00276 0.00280 2.04476 A7 2.05648 -0.00005 0.00000 0.00287 0.00295 2.05942 A8 2.11783 0.00001 0.00000 0.00108 0.00140 2.11924 A9 2.09588 0.00007 0.00000 -0.00604 -0.00650 2.08937 A10 2.05653 -0.00005 0.00000 0.00283 0.00290 2.05943 A11 2.09576 0.00008 0.00000 -0.00594 -0.00641 2.08936 A12 2.11788 0.00000 0.00000 0.00104 0.00136 2.11924 A13 2.12075 -0.00001 0.00000 -0.00192 -0.00201 2.11874 A14 2.04198 -0.00001 0.00000 0.00275 0.00279 2.04476 A15 2.12036 0.00002 0.00000 -0.00086 -0.00082 2.11954 A16 2.10571 0.00006 0.00000 -0.00099 -0.00099 2.10472 A17 2.05353 -0.00004 0.00000 0.00226 0.00225 2.05579 A18 2.12393 -0.00002 0.00000 -0.00126 -0.00127 2.12266 A19 2.11998 0.00009 0.00000 -0.00555 -0.00554 2.11444 A20 1.57840 0.00064 0.00000 0.01979 0.01999 1.59839 A21 2.17565 0.00009 0.00000 -0.00838 -0.00903 2.16662 A22 1.99166 -0.00020 0.00000 -0.01710 -0.01720 1.97445 A23 1.94892 -0.00001 0.00000 0.00159 0.00122 1.95014 A24 2.12000 0.00009 0.00000 -0.00559 -0.00558 2.11442 A25 1.57877 0.00064 0.00000 0.01948 0.01967 1.59844 A26 2.17554 0.00009 0.00000 -0.00831 -0.00896 2.16659 A27 1.99115 -0.00019 0.00000 -0.01659 -0.01669 1.97446 A28 1.94885 -0.00001 0.00000 0.00166 0.00129 1.95014 A29 1.26498 -0.00077 0.00000 0.01753 0.01722 1.28220 A30 1.98561 0.00005 0.00000 -0.00513 -0.00502 1.98059 A31 1.85514 0.00019 0.00000 0.01908 0.01890 1.87403 A32 1.17450 -0.00043 0.00000 0.01535 0.01548 1.18998 A33 1.98597 0.00004 0.00000 -0.00558 -0.00548 1.98049 A34 1.85530 0.00019 0.00000 0.01885 0.01866 1.87397 A35 1.17463 -0.00043 0.00000 0.01523 0.01537 1.19000 A36 2.26279 -0.00003 0.00000 -0.02315 -0.02318 2.23961 A37 2.43347 -0.00016 0.00000 -0.00302 -0.00321 2.43025 A38 2.43298 -0.00016 0.00000 -0.00244 -0.00263 2.43035 A39 1.45794 0.00024 0.00000 0.02004 0.02000 1.47794 A40 1.45786 0.00025 0.00000 0.02016 0.02013 1.47799 A41 0.90198 -0.00007 0.00000 0.01276 0.01339 0.91537 D1 -0.02269 0.00006 0.00000 -0.00383 -0.00383 -0.02652 D2 3.13481 0.00006 0.00000 -0.00138 -0.00139 3.13343 D3 3.12346 0.00002 0.00000 -0.00327 -0.00327 3.12018 D4 -0.00222 0.00002 0.00000 -0.00083 -0.00083 -0.00306 D5 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D6 -3.13722 -0.00004 0.00000 0.00053 0.00054 -3.13668 D7 3.13722 0.00004 0.00000 -0.00055 -0.00055 3.13667 D8 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D9 0.02204 -0.00006 0.00000 0.00382 0.00383 0.02587 D10 2.99119 0.00013 0.00000 -0.01046 -0.01047 2.98072 D11 -3.13478 -0.00006 0.00000 0.00145 0.00146 -3.13332 D12 -0.16563 0.00013 0.00000 -0.01283 -0.01284 -0.17847 D13 0.00007 0.00000 0.00000 -0.00009 -0.00009 -0.00002 D14 2.97137 0.00018 0.00000 -0.01338 -0.01325 2.95812 D15 -2.97134 -0.00018 0.00000 0.01329 0.01316 -2.95818 D16 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00004 D17 -0.07741 0.00000 0.00000 -0.01873 -0.01874 -0.09615 D18 -2.15302 -0.00024 0.00000 -0.00981 -0.00981 -2.16283 D19 2.74418 0.00069 0.00000 -0.06825 -0.06809 2.67609 D20 2.88790 0.00018 0.00000 -0.03244 -0.03234 2.85556 D21 0.81229 -0.00006 0.00000 -0.02352 -0.02341 0.78888 D22 -0.57370 0.00087 0.00000 -0.08196 -0.08169 -0.65539 D23 -0.02215 0.00006 0.00000 -0.00368 -0.00369 -0.02584 D24 3.13470 0.00006 0.00000 -0.00134 -0.00135 3.13335 D25 -2.99118 -0.00013 0.00000 0.01049 0.01050 -2.98067 D26 0.16567 -0.00013 0.00000 0.01283 0.01285 0.17851 D27 -2.88793 -0.00018 0.00000 0.03243 0.03233 -2.85560 D28 -0.81267 0.00006 0.00000 0.02391 0.02379 -0.78889 D29 0.57431 -0.00087 0.00000 0.08146 0.08119 0.65550 D30 0.07727 0.00000 0.00000 0.01881 0.01882 0.09609 D31 2.15253 0.00025 0.00000 0.01028 0.01027 2.16281 D32 -2.74367 -0.00069 0.00000 0.06783 0.06768 -2.67599 D33 0.02273 -0.00006 0.00000 0.00379 0.00379 0.02652 D34 -3.12342 -0.00002 0.00000 0.00324 0.00323 -3.12019 D35 -3.13480 -0.00006 0.00000 0.00138 0.00138 -3.13342 D36 0.00224 -0.00002 0.00000 0.00082 0.00082 0.00306 D37 -0.89287 0.00048 0.00000 0.01560 0.01564 -0.87723 D38 1.00697 0.00024 0.00000 0.01662 0.01661 1.02358 D39 -2.67972 0.00050 0.00000 -0.00372 -0.00390 -2.68362 D40 -1.36107 0.00051 0.00000 0.01610 0.01625 -1.34482 D41 -3.07665 0.00008 0.00000 0.01655 0.01668 -3.05997 D42 -1.17681 -0.00016 0.00000 0.01757 0.01765 -1.15916 D43 1.41968 0.00011 0.00000 -0.00278 -0.00285 1.41682 D44 2.73833 0.00012 0.00000 0.01705 0.01729 2.75562 D45 0.89288 -0.00048 0.00000 -0.01562 -0.01567 0.87722 D46 -1.00649 -0.00025 0.00000 -0.01724 -0.01723 -1.02372 D47 2.67952 -0.00050 0.00000 0.00401 0.00418 2.68370 D48 1.36099 -0.00051 0.00000 -0.01603 -0.01619 1.34480 D49 3.07674 -0.00008 0.00000 -0.01663 -0.01676 3.05998 D50 1.17736 0.00015 0.00000 -0.01825 -0.01833 1.15903 D51 -1.41981 -0.00010 0.00000 0.00300 0.00308 -1.41673 D52 -2.73834 -0.00012 0.00000 -0.01704 -0.01728 -2.75563 Item Value Threshold Converged? Maximum Force 0.003476 0.000450 NO RMS Force 0.000535 0.000300 NO Maximum Displacement 0.096156 0.001800 NO RMS Displacement 0.020422 0.001200 NO Predicted change in Energy= 3.786485D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.849533 -0.723477 -0.448967 2 6 0 1.799724 -1.413424 0.058919 3 6 0 0.656323 -0.729850 0.649178 4 6 0 0.656103 0.729284 0.649730 5 6 0 1.799301 1.413659 0.060016 6 6 0 2.849320 0.724421 -0.448402 7 1 0 -0.606032 -2.462495 0.755952 8 1 0 3.715143 -1.231127 -0.873349 9 1 0 1.782024 -2.503162 0.058702 10 6 0 -0.486690 -1.411534 0.993741 11 6 0 -0.487148 1.410346 0.994773 12 1 0 1.781276 2.503392 0.060646 13 1 0 3.714781 1.232658 -0.872382 14 1 0 -0.606786 2.461464 0.757812 15 16 0 -1.812824 -0.000220 -0.353589 16 8 0 -1.428244 0.000481 -1.725121 17 8 0 -3.128896 -0.000540 0.195763 18 1 0 -1.173757 1.093096 1.774049 19 1 0 -1.173441 -1.095071 1.773206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355018 0.000000 3 C 2.452781 1.457068 0.000000 4 C 2.851102 2.499625 1.459134 0.000000 5 C 2.435037 2.827084 2.499628 1.457063 0.000000 6 C 1.447898 2.435037 2.851108 2.452777 1.355019 7 H 4.051783 2.715523 2.146392 3.433908 4.614599 8 H 1.089536 2.138034 3.453368 3.939633 3.396545 9 H 2.136488 1.089881 2.181857 3.473574 3.916860 10 C 3.699353 2.470139 1.374735 2.451004 3.752241 11 C 4.215570 3.752237 2.450999 1.374745 2.470148 12 H 3.437086 3.916860 3.473577 2.181855 1.089882 13 H 2.180459 3.396545 3.939638 3.453364 2.138035 14 H 4.852454 4.614597 3.433909 2.146397 2.715523 15 S 4.719086 3.901001 2.763075 2.763046 3.900970 16 O 4.522395 3.949899 3.242853 3.242772 3.949788 17 O 6.056396 5.128963 3.881412 3.881359 5.128890 18 H 4.942530 4.250401 2.817385 2.178266 3.446700 19 H 4.610906 3.446714 2.178270 2.817392 4.250405 6 7 8 9 10 6 C 0.000000 7 H 4.852458 0.000000 8 H 2.180458 4.779482 0.000000 9 H 3.437087 2.488096 2.494743 0.000000 10 C 4.215571 1.084115 4.601519 2.685705 0.000000 11 C 3.699360 3.882018 5.303443 4.619623 2.821880 12 H 2.136489 5.553622 4.307995 5.006554 4.619630 13 H 1.089536 5.913971 2.463785 4.307995 5.303445 14 H 4.051782 4.923960 5.913965 5.553619 3.882036 15 S 4.719075 2.958078 5.687152 4.399730 2.359181 16 O 4.522350 3.591380 5.356940 4.444780 3.205077 17 O 6.056367 3.569297 7.035497 5.513532 3.099827 18 H 4.610895 3.741799 6.025950 4.961061 2.711847 19 H 4.942539 1.796276 5.560667 3.695540 1.085975 11 12 13 14 15 11 C 0.000000 12 H 2.685719 0.000000 13 H 4.601527 2.494744 0.000000 14 H 1.084119 2.488099 4.779481 0.000000 15 S 2.359066 4.399684 5.687139 2.957977 0.000000 16 O 3.204871 4.444608 5.356877 3.591126 1.424430 17 O 3.099653 5.513413 7.035456 3.569090 1.426126 18 H 1.085979 3.695525 5.560655 1.796281 2.476003 19 H 2.711839 4.961063 6.025958 3.741800 2.476038 16 17 18 19 16 O 0.000000 17 O 2.565544 0.000000 18 H 3.674610 2.740364 0.000000 19 H 3.674704 2.740461 2.188167 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.853537 0.723867 0.444729 2 6 0 1.801729 1.413530 -0.059392 3 6 0 0.656187 0.729635 -0.645113 4 6 0 0.656146 -0.729499 -0.645218 5 6 0 1.801651 -1.413554 -0.059624 6 6 0 2.853500 -0.724031 0.444607 7 1 0 -0.606776 2.462093 -0.747640 8 1 0 3.720684 1.231752 0.865679 9 1 0 1.783895 2.503266 -0.059441 10 6 0 -0.488205 1.411074 -0.985557 11 6 0 -0.488318 -1.410806 -0.985725 12 1 0 1.783758 -2.503289 -0.059853 13 1 0 3.720623 -1.232033 0.865465 14 1 0 -0.606929 -2.461867 -0.747992 15 16 0 -1.809058 0.000010 0.367211 16 8 0 -1.419292 -0.000225 1.737279 17 8 0 -3.127199 0.000001 -0.177158 18 1 0 -1.177910 -1.093879 -1.762495 19 1 0 -1.177861 1.094288 -1.762321 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115882 0.7016642 0.6547763 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8151394084 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\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000166 -0.000115 -0.000037 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.398343623590E-02 A.U. after 17 cycles NFock= 16 Conv=0.27D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000227282 0.000480963 -0.000093912 2 6 -0.000418400 0.000013745 0.000359843 3 6 0.001218564 0.000937490 -0.000522839 4 6 0.001211902 -0.000935677 -0.000522490 5 6 -0.000417495 -0.000013919 0.000358757 6 6 0.000226760 -0.000480967 -0.000093982 7 1 0.000048708 -0.000036982 0.000038896 8 1 -0.000012021 0.000006648 -0.000007604 9 1 -0.000005126 0.000008413 -0.000007101 10 6 -0.001783273 -0.000105808 -0.000480459 11 6 -0.001775636 0.000105580 -0.000474881 12 1 -0.000005256 -0.000008448 -0.000007100 13 1 -0.000011875 -0.000006580 -0.000007657 14 1 0.000047217 0.000034742 0.000037440 15 16 0.001076823 0.000003398 0.000811537 16 8 -0.000082195 -0.000001797 0.000143640 17 8 0.000141662 -0.000001557 -0.000019946 18 1 0.000155877 0.000059341 0.000243198 19 1 0.000156483 -0.000058586 0.000244660 ------------------------------------------------------------------- Cartesian Forces: Max 0.001783273 RMS 0.000518245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001142165 RMS 0.000214203 Search for a saddle point. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03324 0.00525 0.00596 0.00698 0.00823 Eigenvalues --- 0.00863 0.01058 0.01401 0.01596 0.01610 Eigenvalues --- 0.01734 0.01967 0.02038 0.02226 0.02304 Eigenvalues --- 0.02550 0.02864 0.03013 0.03191 0.03510 Eigenvalues --- 0.03598 0.04330 0.06523 0.07894 0.10216 Eigenvalues --- 0.10355 0.10916 0.11042 0.11053 0.11465 Eigenvalues --- 0.14753 0.14853 0.15952 0.22818 0.23449 Eigenvalues --- 0.25901 0.26182 0.26973 0.27098 0.27502 Eigenvalues --- 0.27976 0.30258 0.36517 0.38666 0.42347 Eigenvalues --- 0.49910 0.52522 0.57215 0.61188 0.64355 Eigenvalues --- 0.70751 Eigenvectors required to have negative eigenvalues: R14 R17 D22 D29 D19 1 0.52254 0.52216 0.30000 -0.29995 0.24699 D32 R22 R21 A29 R9 1 -0.24692 0.11449 0.11437 -0.10688 -0.08553 RFO step: Lambda0=6.240908019D-05 Lambda=-1.82985812D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00392852 RMS(Int)= 0.00001715 Iteration 2 RMS(Cart)= 0.00001768 RMS(Int)= 0.00000632 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56061 0.00025 0.00000 -0.00026 -0.00026 2.56035 R2 2.73613 -0.00041 0.00000 0.00022 0.00022 2.73635 R3 2.05892 -0.00001 0.00000 0.00000 0.00000 2.05892 R4 2.75346 -0.00031 0.00000 0.00056 0.00056 2.75402 R5 2.05958 -0.00001 0.00000 0.00003 0.00003 2.05960 R6 2.75736 -0.00057 0.00000 0.00162 0.00161 2.75897 R7 2.59787 0.00114 0.00000 -0.00109 -0.00109 2.59678 R8 2.75345 -0.00031 0.00000 0.00057 0.00057 2.75402 R9 2.59789 0.00114 0.00000 -0.00111 -0.00111 2.59678 R10 2.56062 0.00025 0.00000 -0.00027 -0.00027 2.56035 R11 2.05958 -0.00001 0.00000 0.00003 0.00003 2.05960 R12 2.05892 -0.00001 0.00000 0.00000 0.00000 2.05892 R13 2.04868 0.00002 0.00000 -0.00023 -0.00023 2.04845 R14 4.45821 -0.00070 0.00000 0.01982 0.01982 4.47802 R15 2.05219 0.00003 0.00000 -0.00019 -0.00019 2.05201 R16 2.04869 0.00002 0.00000 -0.00024 -0.00024 2.04845 R17 4.45799 -0.00070 0.00000 0.02000 0.02000 4.47799 R18 2.05220 0.00003 0.00000 -0.00020 -0.00019 2.05201 R19 2.69178 -0.00016 0.00000 -0.00112 -0.00112 2.69066 R20 2.69499 -0.00014 0.00000 -0.00091 -0.00091 2.69408 R21 4.67897 -0.00004 0.00000 0.00760 0.00760 4.68657 R22 4.67903 -0.00004 0.00000 0.00754 0.00755 4.68658 A1 2.10472 -0.00008 0.00000 0.00005 0.00005 2.10477 A2 2.12266 0.00004 0.00000 0.00009 0.00009 2.12275 A3 2.05579 0.00004 0.00000 -0.00014 -0.00014 2.05565 A4 2.11874 0.00001 0.00000 0.00037 0.00037 2.11911 A5 2.11954 0.00000 0.00000 -0.00007 -0.00007 2.11948 A6 2.04476 -0.00001 0.00000 -0.00029 -0.00029 2.04447 A7 2.05942 0.00007 0.00000 -0.00040 -0.00040 2.05902 A8 2.11924 -0.00002 0.00000 -0.00086 -0.00086 2.11838 A9 2.08937 -0.00006 0.00000 0.00213 0.00211 2.09148 A10 2.05943 0.00007 0.00000 -0.00041 -0.00041 2.05902 A11 2.08936 -0.00006 0.00000 0.00214 0.00212 2.09148 A12 2.11924 -0.00002 0.00000 -0.00087 -0.00086 2.11838 A13 2.11874 0.00001 0.00000 0.00037 0.00037 2.11911 A14 2.04476 -0.00001 0.00000 -0.00030 -0.00030 2.04447 A15 2.11954 0.00000 0.00000 -0.00007 -0.00007 2.11948 A16 2.10472 -0.00008 0.00000 0.00005 0.00005 2.10477 A17 2.05579 0.00004 0.00000 -0.00014 -0.00014 2.05565 A18 2.12266 0.00004 0.00000 0.00009 0.00009 2.12275 A19 2.11444 -0.00002 0.00000 0.00091 0.00092 2.11535 A20 1.59839 -0.00016 0.00000 -0.00476 -0.00475 1.59364 A21 2.16662 -0.00018 0.00000 0.00036 0.00034 2.16695 A22 1.97445 0.00013 0.00000 0.00414 0.00414 1.97859 A23 1.95014 0.00010 0.00000 0.00088 0.00088 1.95102 A24 2.11442 -0.00002 0.00000 0.00093 0.00093 2.11535 A25 1.59844 -0.00016 0.00000 -0.00480 -0.00480 1.59365 A26 2.16659 -0.00017 0.00000 0.00039 0.00037 2.16695 A27 1.97446 0.00013 0.00000 0.00413 0.00412 1.97858 A28 1.95014 0.00010 0.00000 0.00089 0.00088 1.95102 A29 1.28220 0.00032 0.00000 -0.00382 -0.00383 1.27837 A30 1.98059 0.00001 0.00000 0.00246 0.00246 1.98305 A31 1.87403 -0.00011 0.00000 -0.00582 -0.00583 1.86820 A32 1.18998 0.00015 0.00000 -0.00402 -0.00401 1.18597 A33 1.98049 0.00001 0.00000 0.00259 0.00259 1.98308 A34 1.87397 -0.00011 0.00000 -0.00573 -0.00574 1.86822 A35 1.19000 0.00015 0.00000 -0.00403 -0.00402 1.18597 A36 2.23961 0.00002 0.00000 0.00547 0.00547 2.24508 A37 2.43025 0.00004 0.00000 0.00147 0.00147 2.43172 A38 2.43035 0.00004 0.00000 0.00135 0.00134 2.43169 A39 1.47794 -0.00008 0.00000 -0.00544 -0.00545 1.47249 A40 1.47799 -0.00008 0.00000 -0.00551 -0.00552 1.47247 A41 0.91537 0.00002 0.00000 -0.00352 -0.00350 0.91187 D1 -0.02652 0.00000 0.00000 0.00057 0.00057 -0.02595 D2 3.13343 -0.00001 0.00000 0.00005 0.00005 3.13348 D3 3.12018 0.00001 0.00000 0.00055 0.00055 3.12074 D4 -0.00306 0.00000 0.00000 0.00004 0.00004 -0.00302 D5 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D6 -3.13668 0.00001 0.00000 -0.00001 -0.00001 -3.13669 D7 3.13667 -0.00001 0.00000 0.00002 0.00002 3.13669 D8 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D9 0.02587 0.00000 0.00000 -0.00057 -0.00057 0.02529 D10 2.98072 -0.00001 0.00000 0.00490 0.00490 2.98561 D11 -3.13332 0.00001 0.00000 -0.00008 -0.00008 -3.13340 D12 -0.17847 -0.00001 0.00000 0.00539 0.00539 -0.17308 D13 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D14 2.95812 -0.00001 0.00000 0.00508 0.00509 2.96321 D15 -2.95818 0.00001 0.00000 -0.00503 -0.00504 -2.96321 D16 -0.00004 0.00000 0.00000 0.00003 0.00003 0.00000 D17 -0.09615 0.00000 0.00000 0.00192 0.00192 -0.09423 D18 -2.16283 -0.00003 0.00000 -0.00012 -0.00012 -2.16295 D19 2.67609 -0.00029 0.00000 0.00951 0.00951 2.68560 D20 2.85556 0.00000 0.00000 0.00722 0.00722 2.86278 D21 0.78888 -0.00004 0.00000 0.00517 0.00517 0.79405 D22 -0.65539 -0.00030 0.00000 0.01480 0.01480 -0.64059 D23 -0.02584 0.00000 0.00000 0.00055 0.00054 -0.02529 D24 3.13335 -0.00001 0.00000 0.00005 0.00005 3.13340 D25 -2.98067 0.00001 0.00000 -0.00494 -0.00494 -2.98561 D26 0.17851 0.00000 0.00000 -0.00543 -0.00543 0.17308 D27 -2.85560 0.00000 0.00000 -0.00717 -0.00718 -2.86278 D28 -0.78889 0.00004 0.00000 -0.00517 -0.00517 -0.79406 D29 0.65550 0.00030 0.00000 -0.01490 -0.01490 0.64060 D30 0.09609 0.00000 0.00000 -0.00186 -0.00186 0.09423 D31 2.16281 0.00003 0.00000 0.00014 0.00014 2.16294 D32 -2.67599 0.00029 0.00000 -0.00959 -0.00959 -2.68558 D33 0.02652 0.00000 0.00000 -0.00057 -0.00057 0.02595 D34 -3.12019 -0.00001 0.00000 -0.00055 -0.00055 -3.12074 D35 -3.13342 0.00001 0.00000 -0.00006 -0.00006 -3.13348 D36 0.00306 0.00000 0.00000 -0.00004 -0.00004 0.00302 D37 -0.87723 -0.00014 0.00000 -0.00299 -0.00298 -0.88021 D38 1.02358 -0.00001 0.00000 -0.00190 -0.00190 1.02168 D39 -2.68362 -0.00012 0.00000 0.00278 0.00276 -2.68086 D40 -1.34482 -0.00009 0.00000 -0.00235 -0.00235 -1.34717 D41 -3.05997 -0.00007 0.00000 -0.00283 -0.00282 -3.06279 D42 -1.15916 0.00005 0.00000 -0.00175 -0.00175 -1.16090 D43 1.41682 -0.00006 0.00000 0.00293 0.00292 1.41974 D44 2.75562 -0.00002 0.00000 -0.00220 -0.00219 2.75343 D45 0.87722 0.00014 0.00000 0.00300 0.00299 0.88021 D46 -1.02372 0.00002 0.00000 0.00208 0.00208 -1.02164 D47 2.68370 0.00012 0.00000 -0.00288 -0.00287 2.68083 D48 1.34480 0.00009 0.00000 0.00237 0.00237 1.34717 D49 3.05998 0.00007 0.00000 0.00283 0.00282 3.06279 D50 1.15903 -0.00005 0.00000 0.00191 0.00190 1.16094 D51 -1.41673 0.00005 0.00000 -0.00305 -0.00304 -1.41977 D52 -2.75563 0.00002 0.00000 0.00220 0.00219 -2.75343 Item Value Threshold Converged? Maximum Force 0.001142 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.018702 0.001800 NO RMS Displacement 0.003929 0.001200 NO Predicted change in Energy= 2.211302D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.848828 -0.723534 -0.449433 2 6 0 1.799150 -1.413459 0.058382 3 6 0 0.654944 -0.730260 0.648248 4 6 0 0.654738 0.729726 0.648820 5 6 0 1.798751 1.413711 0.059492 6 6 0 2.848624 0.724480 -0.448864 7 1 0 -0.601071 -2.466714 0.765774 8 1 0 3.714502 -1.231055 -0.873832 9 1 0 1.781577 -2.503213 0.058149 10 6 0 -0.484661 -1.414168 0.997358 11 6 0 -0.485062 1.413036 0.998466 12 1 0 1.780871 2.503459 0.060115 13 1 0 3.714155 1.232579 -0.872864 14 1 0 -0.601770 2.465731 0.767708 15 16 0 -1.814793 -0.000208 -0.361607 16 8 0 -1.429982 0.000358 -1.732459 17 8 0 -3.127554 -0.000632 0.194377 18 1 0 -1.175922 1.090993 1.771853 19 1 0 -1.175618 -1.092927 1.770992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354879 0.000000 3 C 2.453177 1.457364 0.000000 4 C 2.851693 2.500308 1.459986 0.000000 5 C 2.435052 2.827170 2.500308 1.457364 0.000000 6 C 1.448014 2.435052 2.851694 2.453176 1.354879 7 H 4.051816 2.714924 2.146312 3.436272 4.616891 8 H 1.089534 2.137959 3.453754 3.940214 3.396466 9 H 2.136334 1.089895 2.181944 3.474270 3.916961 10 C 3.698963 2.469306 1.374157 2.452752 3.753727 11 C 4.216179 3.753726 2.452751 1.374158 2.469307 12 H 3.437099 3.916961 3.474270 2.181944 1.089895 13 H 2.180473 3.396466 3.940215 3.453754 2.137959 14 H 4.853810 4.616891 3.436272 2.146314 2.714926 15 S 4.720199 3.903108 2.766294 2.766288 3.903100 16 O 4.525305 3.953894 3.247842 3.247849 3.953906 17 O 6.054273 5.127084 3.878871 3.878876 5.127089 18 H 4.942189 4.249626 2.816296 2.177851 3.447464 19 H 4.611171 3.447466 2.177851 2.816298 4.249628 6 7 8 9 10 6 C 0.000000 7 H 4.853809 0.000000 8 H 2.180472 4.779051 0.000000 9 H 3.437099 2.485775 2.494629 0.000000 10 C 4.216179 1.083991 4.600854 2.684021 0.000000 11 C 3.698965 3.888453 5.304061 4.621564 2.827205 12 H 2.136334 5.556458 4.307874 5.006672 4.621565 13 H 1.089534 5.915326 2.463634 4.307874 5.304060 14 H 4.051817 4.932446 5.915327 5.556458 3.888454 15 S 4.720196 2.971155 5.687746 4.401716 2.369667 16 O 4.525311 3.607590 5.359042 4.448399 3.216585 17 O 6.054276 3.576475 7.033402 5.511900 3.102861 18 H 4.611170 3.741649 6.025596 4.960031 2.711737 19 H 4.942191 1.796624 5.561245 3.696991 1.085876 11 12 13 14 15 11 C 0.000000 12 H 2.684023 0.000000 13 H 4.600855 2.494629 0.000000 14 H 1.083991 2.485778 4.779053 0.000000 15 S 2.369650 4.401704 5.687742 2.971134 0.000000 16 O 3.216595 4.448417 5.359050 3.607608 1.423838 17 O 3.102866 5.511909 7.033406 3.576485 1.425644 18 H 1.085876 3.696990 5.561244 1.796625 2.480026 19 H 2.711736 4.960032 6.025598 3.741648 2.480032 16 17 18 19 16 O 0.000000 17 O 2.567966 0.000000 18 H 3.678890 2.736594 0.000000 19 H 3.678877 2.736581 2.183920 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.852698 0.724009 0.446776 2 6 0 1.801629 1.413585 -0.058629 3 6 0 0.656017 0.729991 -0.645301 4 6 0 0.656018 -0.729995 -0.645296 5 6 0 1.801630 -1.413585 -0.058621 6 6 0 2.852699 -0.724005 0.446780 7 1 0 -0.600541 2.466221 -0.760306 8 1 0 3.719381 1.231820 0.868763 9 1 0 1.783901 2.503336 -0.058782 10 6 0 -0.484573 1.413600 -0.991770 11 6 0 -0.484574 -1.413605 -0.991759 12 1 0 1.783904 -2.503336 -0.058768 13 1 0 3.719382 -1.231813 0.868769 14 1 0 -0.600542 -2.466225 -0.760289 15 16 0 -1.811029 -0.000011 0.371146 16 8 0 -1.422718 0.000019 1.741011 17 8 0 -3.125205 0.000008 -0.181484 18 1 0 -1.177453 -1.091966 -1.763508 19 1 0 -1.177457 1.091955 -1.763510 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0040070 0.7010239 0.6546285 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6925600909 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\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000048 0.000319 -0.000007 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400108592993E-02 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034915 -0.000077272 0.000013078 2 6 0.000069051 -0.000006759 -0.000058194 3 6 -0.000185132 -0.000153011 0.000078182 4 6 -0.000185815 0.000153264 0.000078614 5 6 0.000069027 0.000006795 -0.000058299 6 6 -0.000034965 0.000077310 0.000013146 7 1 -0.000011524 0.000007645 -0.000009085 8 1 0.000002134 -0.000000860 0.000001138 9 1 0.000000688 -0.000001277 0.000001324 10 6 0.000304413 -0.000009821 0.000105493 11 6 0.000305318 0.000010087 0.000105588 12 1 0.000000700 0.000001270 0.000001342 13 1 0.000002131 0.000000855 0.000001153 14 1 -0.000011467 -0.000007697 -0.000009134 15 16 -0.000213054 -0.000001547 -0.000144938 16 8 0.000019988 0.000000543 -0.000020981 17 8 -0.000028328 0.000000479 -0.000001893 18 1 -0.000034155 -0.000013348 -0.000048284 19 1 -0.000034094 0.000013347 -0.000048251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000305318 RMS 0.000088205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000167094 RMS 0.000035866 Search for a saddle point. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.04076 0.00525 0.00596 0.00701 0.00830 Eigenvalues --- 0.00863 0.01058 0.01401 0.01588 0.01610 Eigenvalues --- 0.01739 0.01967 0.02112 0.02226 0.02305 Eigenvalues --- 0.02551 0.02864 0.03020 0.03205 0.03511 Eigenvalues --- 0.03614 0.04363 0.06525 0.07898 0.10248 Eigenvalues --- 0.10355 0.10916 0.11043 0.11054 0.11467 Eigenvalues --- 0.14753 0.14854 0.15954 0.22821 0.23450 Eigenvalues --- 0.25901 0.26182 0.26974 0.27098 0.27502 Eigenvalues --- 0.27976 0.30257 0.36505 0.38666 0.42346 Eigenvalues --- 0.49910 0.52521 0.57216 0.61166 0.64355 Eigenvalues --- 0.70751 Eigenvectors required to have negative eigenvalues: R17 R14 D29 D22 D32 1 0.52575 0.52564 -0.29734 0.29721 -0.24562 D19 R21 R22 A29 R9 1 0.24551 0.11089 0.11087 -0.10974 -0.09205 RFO step: Lambda0=1.808405848D-06 Lambda=-5.48019759D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00063632 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56035 -0.00004 0.00000 0.00006 0.00006 2.56041 R2 2.73635 0.00007 0.00000 -0.00006 -0.00006 2.73629 R3 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R4 2.75402 0.00005 0.00000 -0.00011 -0.00011 2.75391 R5 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05960 R6 2.75897 0.00010 0.00000 -0.00027 -0.00027 2.75871 R7 2.59678 -0.00017 0.00000 0.00024 0.00024 2.59702 R8 2.75402 0.00005 0.00000 -0.00011 -0.00011 2.75391 R9 2.59678 -0.00017 0.00000 0.00024 0.00024 2.59702 R10 2.56035 -0.00004 0.00000 0.00006 0.00006 2.56041 R11 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05960 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 2.04845 0.00000 0.00000 0.00003 0.00003 2.04847 R14 4.47802 0.00014 0.00000 -0.00309 -0.00309 4.47494 R15 2.05201 0.00000 0.00000 0.00003 0.00003 2.05203 R16 2.04845 0.00000 0.00000 0.00003 0.00003 2.04847 R17 4.47799 0.00014 0.00000 -0.00306 -0.00306 4.47493 R18 2.05201 0.00000 0.00000 0.00003 0.00003 2.05203 R19 2.69066 0.00003 0.00000 0.00018 0.00018 2.69084 R20 2.69408 0.00003 0.00000 0.00013 0.00013 2.69421 R21 4.68657 0.00000 0.00000 -0.00128 -0.00128 4.68529 R22 4.68658 0.00000 0.00000 -0.00129 -0.00129 4.68529 A1 2.10477 0.00001 0.00000 -0.00001 -0.00001 2.10477 A2 2.12275 -0.00001 0.00000 -0.00002 -0.00002 2.12273 A3 2.05565 -0.00001 0.00000 0.00003 0.00003 2.05568 A4 2.11911 0.00000 0.00000 -0.00007 -0.00007 2.11904 A5 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A6 2.04447 0.00000 0.00000 0.00006 0.00006 2.04452 A7 2.05902 -0.00001 0.00000 0.00007 0.00007 2.05909 A8 2.11838 0.00000 0.00000 0.00013 0.00013 2.11851 A9 2.09148 0.00001 0.00000 -0.00033 -0.00033 2.09116 A10 2.05902 -0.00001 0.00000 0.00007 0.00007 2.05909 A11 2.09148 0.00001 0.00000 -0.00032 -0.00032 2.09116 A12 2.11838 0.00000 0.00000 0.00013 0.00013 2.11851 A13 2.11911 0.00000 0.00000 -0.00007 -0.00007 2.11904 A14 2.04447 0.00000 0.00000 0.00006 0.00006 2.04452 A15 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A16 2.10477 0.00001 0.00000 -0.00001 -0.00001 2.10477 A17 2.05565 -0.00001 0.00000 0.00003 0.00003 2.05568 A18 2.12275 -0.00001 0.00000 -0.00002 -0.00002 2.12273 A19 2.11535 0.00000 0.00000 -0.00014 -0.00014 2.11521 A20 1.59364 0.00003 0.00000 0.00074 0.00074 1.59438 A21 2.16695 0.00003 0.00000 -0.00006 -0.00006 2.16690 A22 1.97859 -0.00002 0.00000 -0.00067 -0.00067 1.97792 A23 1.95102 -0.00002 0.00000 -0.00010 -0.00010 1.95092 A24 2.11535 0.00000 0.00000 -0.00014 -0.00014 2.11521 A25 1.59365 0.00003 0.00000 0.00074 0.00074 1.59438 A26 2.16695 0.00003 0.00000 -0.00006 -0.00006 2.16690 A27 1.97858 -0.00002 0.00000 -0.00067 -0.00067 1.97791 A28 1.95102 -0.00002 0.00000 -0.00010 -0.00010 1.95092 A29 1.27837 -0.00005 0.00000 0.00060 0.00060 1.27898 A30 1.98305 -0.00001 0.00000 -0.00064 -0.00064 1.98241 A31 1.86820 0.00002 0.00000 0.00119 0.00119 1.86939 A32 1.18597 -0.00002 0.00000 0.00063 0.00063 1.18660 A33 1.98308 -0.00001 0.00000 -0.00066 -0.00066 1.98241 A34 1.86822 0.00002 0.00000 0.00116 0.00116 1.86939 A35 1.18597 -0.00002 0.00000 0.00063 0.00063 1.18660 A36 2.24508 0.00000 0.00000 -0.00086 -0.00086 2.24422 A37 2.43172 -0.00001 0.00000 -0.00048 -0.00048 2.43125 A38 2.43169 -0.00001 0.00000 -0.00045 -0.00045 2.43125 A39 1.47249 0.00002 0.00000 0.00115 0.00115 1.47364 A40 1.47247 0.00002 0.00000 0.00117 0.00117 1.47364 A41 0.91187 0.00000 0.00000 0.00054 0.00054 0.91241 D1 -0.02595 0.00000 0.00000 -0.00005 -0.00005 -0.02600 D2 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D3 3.12074 0.00000 0.00000 -0.00006 -0.00006 3.12068 D4 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.13669 0.00000 0.00000 -0.00001 -0.00001 -3.13669 D7 3.13669 0.00000 0.00000 0.00001 0.00001 3.13669 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.02529 0.00000 0.00000 0.00005 0.00005 0.02534 D10 2.98561 0.00000 0.00000 -0.00075 -0.00075 2.98486 D11 -3.13340 0.00000 0.00000 0.00000 0.00000 -3.13340 D12 -0.17308 0.00000 0.00000 -0.00080 -0.00080 -0.17388 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.96321 0.00000 0.00000 -0.00074 -0.00074 2.96247 D15 -2.96321 0.00000 0.00000 0.00074 0.00074 -2.96247 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.09423 0.00000 0.00000 -0.00039 -0.00039 -0.09461 D18 -2.16295 0.00000 0.00000 -0.00004 -0.00004 -2.16299 D19 2.68560 0.00006 0.00000 -0.00147 -0.00147 2.68413 D20 2.86278 0.00000 0.00000 -0.00116 -0.00116 2.86162 D21 0.79405 0.00000 0.00000 -0.00081 -0.00081 0.79324 D22 -0.64059 0.00006 0.00000 -0.00224 -0.00224 -0.64283 D23 -0.02529 0.00000 0.00000 -0.00005 -0.00005 -0.02534 D24 3.13340 0.00000 0.00000 0.00000 0.00000 3.13340 D25 -2.98561 0.00000 0.00000 0.00075 0.00075 -2.98486 D26 0.17308 0.00000 0.00000 0.00080 0.00080 0.17388 D27 -2.86278 0.00000 0.00000 0.00116 0.00116 -2.86162 D28 -0.79406 0.00000 0.00000 0.00081 0.00081 -0.79325 D29 0.64060 -0.00006 0.00000 0.00223 0.00223 0.64283 D30 0.09423 0.00000 0.00000 0.00039 0.00039 0.09461 D31 2.16294 0.00000 0.00000 0.00004 0.00004 2.16298 D32 -2.68558 -0.00006 0.00000 0.00146 0.00146 -2.68412 D33 0.02595 0.00000 0.00000 0.00005 0.00005 0.02600 D34 -3.12074 0.00000 0.00000 0.00006 0.00006 -3.12068 D35 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13348 D36 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D37 -0.88021 0.00003 0.00000 0.00047 0.00047 -0.87974 D38 1.02168 0.00000 0.00000 0.00006 0.00006 1.02173 D39 -2.68086 0.00002 0.00000 -0.00065 -0.00065 -2.68151 D40 -1.34717 0.00002 0.00000 0.00036 0.00036 -1.34681 D41 -3.06279 0.00001 0.00000 0.00045 0.00045 -3.06235 D42 -1.16090 -0.00001 0.00000 0.00004 0.00004 -1.16087 D43 1.41974 0.00001 0.00000 -0.00067 -0.00067 1.41908 D44 2.75343 0.00000 0.00000 0.00034 0.00034 2.75377 D45 0.88021 -0.00003 0.00000 -0.00047 -0.00047 0.87974 D46 -1.02164 0.00000 0.00000 -0.00009 -0.00009 -1.02174 D47 2.68083 -0.00002 0.00000 0.00068 0.00068 2.68151 D48 1.34717 -0.00002 0.00000 -0.00036 -0.00036 1.34681 D49 3.06279 -0.00001 0.00000 -0.00045 -0.00045 3.06235 D50 1.16094 0.00001 0.00000 -0.00007 -0.00007 1.16087 D51 -1.41977 -0.00001 0.00000 0.00070 0.00070 -1.41907 D52 -2.75343 0.00000 0.00000 -0.00034 -0.00034 -2.75377 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.002860 0.001800 NO RMS Displacement 0.000636 0.001200 YES Predicted change in Energy= 6.302325D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.848932 -0.723519 -0.449404 2 6 0 1.799243 -1.413455 0.058460 3 6 0 0.655174 -0.730191 0.648374 4 6 0 0.654966 0.729654 0.648946 5 6 0 1.798841 1.413705 0.059567 6 6 0 2.848726 0.724465 -0.448837 7 1 0 -0.601871 -2.466063 0.764262 8 1 0 3.714583 -1.231065 -0.873819 9 1 0 1.781657 -2.503204 0.058241 10 6 0 -0.484979 -1.413774 0.996835 11 6 0 -0.485381 1.412640 0.997942 12 1 0 1.780946 2.503449 0.060201 13 1 0 3.714233 1.232589 -0.872855 14 1 0 -0.602571 2.465077 0.766195 15 16 0 -1.814557 -0.000221 -0.360249 16 8 0 -1.429385 0.000373 -1.731096 17 8 0 -3.127997 -0.000622 0.194308 18 1 0 -1.175579 1.091297 1.772231 19 1 0 -1.175271 -1.093234 1.771372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354911 0.000000 3 C 2.453107 1.457306 0.000000 4 C 2.851591 2.500192 1.459846 0.000000 5 C 2.435050 2.827160 2.500192 1.457306 0.000000 6 C 1.447984 2.435050 2.851591 2.453107 1.354911 7 H 4.051849 2.715048 2.146355 3.435920 4.616558 8 H 1.089534 2.137976 3.453684 3.940113 3.396481 9 H 2.136366 1.089891 2.181925 3.474153 3.916947 10 C 3.699056 2.469456 1.374284 2.452506 3.753523 11 C 4.216115 3.753524 2.452506 1.374285 2.469457 12 H 3.437094 3.916947 3.474153 2.181925 1.089891 13 H 2.180463 3.396481 3.940113 3.453684 2.137976 14 H 4.853627 4.616558 3.435920 2.146355 2.715048 15 S 4.720088 3.902831 2.765817 2.765816 3.902829 16 O 4.524462 3.952905 3.246689 3.246687 3.952901 17 O 6.054802 5.127596 3.879540 3.879538 5.127593 18 H 4.942257 4.249748 2.816474 2.177946 3.447367 19 H 4.611154 3.447367 2.177946 2.816474 4.249748 6 7 8 9 10 6 C 0.000000 7 H 4.853627 0.000000 8 H 2.180463 4.779153 0.000000 9 H 3.437094 2.486172 2.494650 0.000000 10 C 4.216114 1.084004 4.600984 2.684298 0.000000 11 C 3.699057 3.887481 5.303995 4.621291 2.826414 12 H 2.136366 5.556038 4.307893 5.006654 4.621291 13 H 1.089534 5.915144 2.463655 4.307893 5.303995 14 H 4.051850 4.931140 5.915145 5.556039 3.887481 15 S 4.720087 2.969092 5.687717 4.401456 2.368034 16 O 4.524460 3.604844 5.358337 4.447518 3.214549 17 O 6.054800 3.575550 7.033903 5.512363 3.102676 18 H 4.611153 3.741650 6.025664 4.960186 2.711742 19 H 4.942257 1.796585 5.561179 3.696790 1.085890 11 12 13 14 15 11 C 0.000000 12 H 2.684299 0.000000 13 H 4.600984 2.494650 0.000000 14 H 1.084004 2.486172 4.779154 0.000000 15 S 2.368030 4.401452 5.687715 2.969087 0.000000 16 O 3.214544 4.447512 5.358334 3.604837 1.423932 17 O 3.102669 5.512357 7.033901 3.575542 1.425714 18 H 1.085890 3.696790 5.561178 1.796585 2.479349 19 H 2.711742 4.960186 6.025665 3.741650 2.479349 16 17 18 19 16 O 0.000000 17 O 2.567580 0.000000 18 H 3.678020 2.737529 0.000000 19 H 3.678021 2.737531 2.184531 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.852833 0.723989 0.446449 2 6 0 1.801646 1.413579 -0.058778 3 6 0 0.656047 0.729925 -0.645261 4 6 0 0.656045 -0.729921 -0.645264 5 6 0 1.801642 -1.413580 -0.058785 6 6 0 2.852831 -0.723995 0.446446 7 1 0 -0.601559 2.465574 -0.758347 8 1 0 3.719583 1.231822 0.868271 9 1 0 1.783907 2.503326 -0.058934 10 6 0 -0.485161 1.413212 -0.990833 11 6 0 -0.485166 -1.413202 -0.990840 12 1 0 1.783900 -2.503327 -0.058946 13 1 0 3.719580 -1.231833 0.868266 14 1 0 -0.601566 -2.465566 -0.758360 15 16 0 -1.810781 0.000000 0.370472 16 8 0 -1.421820 -0.000006 1.740249 17 8 0 -3.125750 0.000000 -0.180451 18 1 0 -1.177548 -1.092258 -1.763342 19 1 0 -1.177547 1.092273 -1.763334 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052804 0.7011209 0.6546373 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7117502296 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\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 -0.000064 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400173716611E-02 A.U. after 12 cycles NFock= 11 Conv=0.62D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001037 -0.000002489 0.000000352 2 6 0.000002164 -0.000000398 -0.000002004 3 6 -0.000005640 -0.000004932 0.000002540 4 6 -0.000005897 0.000005001 0.000002630 5 6 0.000002187 0.000000404 -0.000002037 6 6 -0.000001046 0.000002495 0.000000354 7 1 -0.000000483 0.000000348 -0.000000530 8 1 0.000000077 -0.000000034 0.000000038 9 1 0.000000050 -0.000000048 0.000000089 10 6 0.000008664 -0.000000311 0.000003968 11 6 0.000008983 0.000000292 0.000004071 12 1 0.000000049 0.000000053 0.000000094 13 1 0.000000076 0.000000033 0.000000043 14 1 -0.000000512 -0.000000399 -0.000000572 15 16 -0.000005249 0.000000025 -0.000005122 16 8 0.000000031 -0.000000011 -0.000001114 17 8 -0.000000863 -0.000000033 0.000000183 18 1 -0.000000791 -0.000000156 -0.000001528 19 1 -0.000000763 0.000000160 -0.000001455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008983 RMS 0.000002693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005125 RMS 0.000001100 Search for a saddle point. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03915 0.00525 0.00596 0.00698 0.00832 Eigenvalues --- 0.00863 0.01058 0.01401 0.01507 0.01610 Eigenvalues --- 0.01741 0.01967 0.02135 0.02226 0.02306 Eigenvalues --- 0.02551 0.02864 0.03023 0.03213 0.03511 Eigenvalues --- 0.03609 0.04344 0.06523 0.07898 0.10263 Eigenvalues --- 0.10354 0.10916 0.11042 0.11054 0.11466 Eigenvalues --- 0.14753 0.14854 0.15954 0.22820 0.23452 Eigenvalues --- 0.25902 0.26182 0.26976 0.27098 0.27502 Eigenvalues --- 0.27976 0.30261 0.36542 0.38666 0.42347 Eigenvalues --- 0.49910 0.52522 0.57216 0.61194 0.64355 Eigenvalues --- 0.70752 Eigenvectors required to have negative eigenvalues: R17 R14 D29 D22 D32 1 0.52695 0.52644 -0.29580 0.29551 -0.24161 D19 R21 R22 A29 R9 1 0.24140 0.11664 0.11644 -0.10923 -0.09030 RFO step: Lambda0=1.684419212D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002036 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R2 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R3 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R4 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R5 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R6 2.75871 0.00000 0.00000 -0.00001 -0.00001 2.75870 R7 2.59702 0.00000 0.00000 0.00001 0.00001 2.59703 R8 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R9 2.59702 -0.00001 0.00000 0.00001 0.00001 2.59703 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R14 4.47494 0.00000 0.00000 -0.00010 -0.00010 4.47484 R15 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R16 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R17 4.47493 0.00000 0.00000 -0.00009 -0.00009 4.47484 R18 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R19 2.69084 0.00000 0.00000 0.00001 0.00001 2.69085 R20 2.69421 0.00000 0.00000 0.00001 0.00001 2.69421 R21 4.68529 0.00000 0.00000 -0.00002 -0.00002 4.68527 R22 4.68529 0.00000 0.00000 -0.00002 -0.00002 4.68527 A1 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A2 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A4 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A5 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A6 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A7 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A8 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A9 2.09116 0.00000 0.00000 -0.00001 -0.00001 2.09115 A10 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A11 2.09116 0.00000 0.00000 -0.00001 -0.00001 2.09115 A12 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A13 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A14 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A15 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A16 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A17 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A18 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A19 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A20 1.59438 0.00000 0.00000 0.00002 0.00002 1.59440 A21 2.16690 0.00000 0.00000 0.00000 0.00000 2.16689 A22 1.97792 0.00000 0.00000 -0.00003 -0.00003 1.97788 A23 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A24 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A25 1.59438 0.00000 0.00000 0.00002 0.00002 1.59440 A26 2.16690 0.00000 0.00000 0.00000 0.00000 2.16689 A27 1.97791 0.00000 0.00000 -0.00003 -0.00003 1.97788 A28 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A29 1.27898 0.00000 0.00000 0.00002 0.00002 1.27900 A30 1.98241 0.00000 0.00000 0.00000 0.00000 1.98242 A31 1.86939 0.00000 0.00000 0.00001 0.00001 1.86940 A32 1.18660 0.00000 0.00000 0.00002 0.00002 1.18662 A33 1.98241 0.00000 0.00000 0.00001 0.00001 1.98242 A34 1.86939 0.00000 0.00000 0.00002 0.00002 1.86940 A35 1.18660 0.00000 0.00000 0.00002 0.00002 1.18662 A36 2.24422 0.00000 0.00000 -0.00003 -0.00003 2.24419 A37 2.43125 0.00000 0.00000 0.00001 0.00001 2.43125 A38 2.43125 0.00000 0.00000 0.00001 0.00001 2.43125 A39 1.47364 0.00000 0.00000 0.00001 0.00001 1.47366 A40 1.47364 0.00000 0.00000 0.00001 0.00001 1.47366 A41 0.91241 0.00000 0.00000 0.00002 0.00002 0.91243 D1 -0.02600 0.00000 0.00000 0.00000 0.00000 -0.02600 D2 3.13348 0.00000 0.00000 0.00000 0.00000 3.13349 D3 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D4 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13670 D7 3.13669 0.00000 0.00000 0.00000 0.00000 3.13670 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.02534 0.00000 0.00000 0.00000 0.00000 0.02534 D10 2.98486 0.00000 0.00000 -0.00003 -0.00003 2.98483 D11 -3.13340 0.00000 0.00000 0.00000 0.00000 -3.13341 D12 -0.17388 0.00000 0.00000 -0.00004 -0.00004 -0.17392 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.96247 0.00000 0.00000 -0.00003 -0.00003 2.96244 D15 -2.96247 0.00000 0.00000 0.00003 0.00003 -2.96244 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.09461 0.00000 0.00000 -0.00001 -0.00001 -0.09463 D18 -2.16299 0.00000 0.00000 0.00001 0.00001 -2.16298 D19 2.68413 0.00000 0.00000 -0.00005 -0.00005 2.68408 D20 2.86162 0.00000 0.00000 -0.00005 -0.00005 2.86157 D21 0.79324 0.00000 0.00000 -0.00002 -0.00002 0.79322 D22 -0.64283 0.00000 0.00000 -0.00008 -0.00008 -0.64290 D23 -0.02534 0.00000 0.00000 0.00000 0.00000 -0.02534 D24 3.13340 0.00000 0.00000 0.00000 0.00000 3.13341 D25 -2.98486 0.00000 0.00000 0.00003 0.00003 -2.98483 D26 0.17388 0.00000 0.00000 0.00004 0.00004 0.17392 D27 -2.86162 0.00000 0.00000 0.00005 0.00005 -2.86157 D28 -0.79325 0.00000 0.00000 0.00002 0.00002 -0.79322 D29 0.64283 0.00000 0.00000 0.00007 0.00007 0.64290 D30 0.09461 0.00000 0.00000 0.00002 0.00002 0.09463 D31 2.16298 0.00000 0.00000 -0.00001 -0.00001 2.16298 D32 -2.68412 0.00000 0.00000 0.00004 0.00004 -2.68408 D33 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D34 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D35 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13349 D36 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D37 -0.87974 0.00000 0.00000 0.00001 0.00001 -0.87973 D38 1.02173 0.00000 0.00000 0.00002 0.00002 1.02176 D39 -2.68151 0.00000 0.00000 -0.00001 -0.00001 -2.68151 D40 -1.34681 0.00000 0.00000 0.00001 0.00001 -1.34680 D41 -3.06235 0.00000 0.00000 0.00002 0.00002 -3.06233 D42 -1.16087 0.00000 0.00000 0.00003 0.00003 -1.16084 D43 1.41908 0.00000 0.00000 0.00000 0.00000 1.41907 D44 2.75377 0.00000 0.00000 0.00001 0.00001 2.75379 D45 0.87974 0.00000 0.00000 -0.00001 -0.00001 0.87973 D46 -1.02174 0.00000 0.00000 -0.00002 -0.00002 -1.02176 D47 2.68151 0.00000 0.00000 0.00000 0.00000 2.68151 D48 1.34681 0.00000 0.00000 -0.00001 -0.00001 1.34680 D49 3.06235 0.00000 0.00000 -0.00002 -0.00002 3.06233 D50 1.16087 0.00000 0.00000 -0.00003 -0.00003 1.16084 D51 -1.41907 0.00000 0.00000 0.00000 0.00000 -1.41907 D52 -2.75377 0.00000 0.00000 -0.00001 -0.00001 -2.75379 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000104 0.001800 YES RMS Displacement 0.000020 0.001200 YES Predicted change in Energy= 5.881385D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3549 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0895 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0899 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4598 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4573 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3743 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0899 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0895 -DE/DX = 0.0 ! ! R13 R(7,10) 1.084 -DE/DX = 0.0 ! ! R14 R(10,15) 2.368 -DE/DX = 0.0 ! ! R15 R(10,19) 1.0859 -DE/DX = 0.0 ! ! R16 R(11,14) 1.084 -DE/DX = 0.0 ! ! R17 R(11,15) 2.368 -DE/DX = 0.0 ! ! R18 R(11,18) 1.0859 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4239 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4257 -DE/DX = 0.0 ! ! R21 R(15,18) 2.4793 -DE/DX = 0.0 ! ! R22 R(15,19) 2.4793 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.5942 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.6235 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.7816 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.4123 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.4376 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.1426 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.9774 -DE/DX = 0.0 ! ! A8 A(2,3,10) 121.3817 -DE/DX = 0.0 ! ! A9 A(4,3,10) 119.8145 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.9774 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.8144 -DE/DX = 0.0 ! ! A12 A(5,4,11) 121.3817 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.4123 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.1426 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.4376 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.5942 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.7816 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.6235 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.1927 -DE/DX = 0.0 ! ! A20 A(3,10,15) 91.3514 -DE/DX = 0.0 ! ! A21 A(3,10,19) 124.154 -DE/DX = 0.0 ! ! A22 A(7,10,15) 113.3262 -DE/DX = 0.0 ! ! A23 A(7,10,19) 111.7794 -DE/DX = 0.0 ! ! A24 A(4,11,14) 121.1927 -DE/DX = 0.0 ! ! A25 A(4,11,15) 91.3515 -DE/DX = 0.0 ! ! A26 A(4,11,18) 124.1539 -DE/DX = 0.0 ! ! A27 A(14,11,15) 113.3261 -DE/DX = 0.0 ! ! A28 A(14,11,18) 111.7794 -DE/DX = 0.0 ! ! A29 A(10,15,11) 73.28 -DE/DX = 0.0 ! ! A30 A(10,15,16) 113.5839 -DE/DX = 0.0 ! ! A31 A(10,15,17) 107.1081 -DE/DX = 0.0 ! ! A32 A(10,15,18) 67.9871 -DE/DX = 0.0 ! ! A33 A(11,15,16) 113.5839 -DE/DX = 0.0 ! ! A34 A(11,15,17) 107.1079 -DE/DX = 0.0 ! ! A35 A(11,15,19) 67.9872 -DE/DX = 0.0 ! ! A36 A(16,15,17) 128.5842 -DE/DX = 0.0 ! ! A37 A(16,15,18) 139.3001 -DE/DX = 0.0 ! ! A38 A(16,15,19) 139.3002 -DE/DX = 0.0 ! ! A39 A(17,15,18) 84.4335 -DE/DX = 0.0 ! ! A40 A(17,15,19) 84.4336 -DE/DX = 0.0 ! ! A41 A(18,15,19) 52.2774 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.4898 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.5353 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.8018 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.1731 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.7193 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7193 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.4521 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 171.02 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.5307 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -9.9628 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 169.7372 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -169.7372 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.0 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -5.421 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -123.93 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) 153.7892 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) 163.9586 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 45.4496 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) -36.8313 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -1.4521 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.5307 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -171.02 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 9.9628 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -163.9586 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) -45.4497 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 36.8315 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 5.4209 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) 123.9298 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -153.789 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4898 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -178.8018 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.5353 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.1731 -DE/DX = 0.0 ! ! D37 D(3,10,15,11) -50.4055 -DE/DX = 0.0 ! ! D38 D(3,10,15,16) 58.5411 -DE/DX = 0.0 ! ! D39 D(3,10,15,17) -153.639 -DE/DX = 0.0 ! ! D40 D(3,10,15,18) -77.1664 -DE/DX = 0.0 ! ! D41 D(7,10,15,11) -175.4595 -DE/DX = 0.0 ! ! D42 D(7,10,15,16) -66.5129 -DE/DX = 0.0 ! ! D43 D(7,10,15,17) 81.307 -DE/DX = 0.0 ! ! D44 D(7,10,15,18) 157.7797 -DE/DX = 0.0 ! ! D45 D(4,11,15,10) 50.4055 -DE/DX = 0.0 ! ! D46 D(4,11,15,16) -58.5411 -DE/DX = 0.0 ! ! D47 D(4,11,15,17) 153.6392 -DE/DX = 0.0 ! ! D48 D(4,11,15,19) 77.1664 -DE/DX = 0.0 ! ! D49 D(14,11,15,10) 175.4595 -DE/DX = 0.0 ! ! D50 D(14,11,15,16) 66.5128 -DE/DX = 0.0 ! ! D51 D(14,11,15,17) -81.3069 -DE/DX = 0.0 ! ! D52 D(14,11,15,19) -157.7797 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.848932 -0.723519 -0.449404 2 6 0 1.799243 -1.413455 0.058460 3 6 0 0.655174 -0.730191 0.648374 4 6 0 0.654966 0.729654 0.648946 5 6 0 1.798841 1.413705 0.059567 6 6 0 2.848726 0.724465 -0.448837 7 1 0 -0.601871 -2.466063 0.764262 8 1 0 3.714583 -1.231065 -0.873819 9 1 0 1.781657 -2.503204 0.058241 10 6 0 -0.484979 -1.413774 0.996835 11 6 0 -0.485381 1.412640 0.997942 12 1 0 1.780946 2.503449 0.060201 13 1 0 3.714233 1.232589 -0.872855 14 1 0 -0.602571 2.465077 0.766195 15 16 0 -1.814557 -0.000221 -0.360249 16 8 0 -1.429385 0.000373 -1.731096 17 8 0 -3.127997 -0.000622 0.194308 18 1 0 -1.175579 1.091297 1.772231 19 1 0 -1.175271 -1.093234 1.771372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354911 0.000000 3 C 2.453107 1.457306 0.000000 4 C 2.851591 2.500192 1.459846 0.000000 5 C 2.435050 2.827160 2.500192 1.457306 0.000000 6 C 1.447984 2.435050 2.851591 2.453107 1.354911 7 H 4.051849 2.715048 2.146355 3.435920 4.616558 8 H 1.089534 2.137976 3.453684 3.940113 3.396481 9 H 2.136366 1.089891 2.181925 3.474153 3.916947 10 C 3.699056 2.469456 1.374284 2.452506 3.753523 11 C 4.216115 3.753524 2.452506 1.374285 2.469457 12 H 3.437094 3.916947 3.474153 2.181925 1.089891 13 H 2.180463 3.396481 3.940113 3.453684 2.137976 14 H 4.853627 4.616558 3.435920 2.146355 2.715048 15 S 4.720088 3.902831 2.765817 2.765816 3.902829 16 O 4.524462 3.952905 3.246689 3.246687 3.952901 17 O 6.054802 5.127596 3.879540 3.879538 5.127593 18 H 4.942257 4.249748 2.816474 2.177946 3.447367 19 H 4.611154 3.447367 2.177946 2.816474 4.249748 6 7 8 9 10 6 C 0.000000 7 H 4.853627 0.000000 8 H 2.180463 4.779153 0.000000 9 H 3.437094 2.486172 2.494650 0.000000 10 C 4.216114 1.084004 4.600984 2.684298 0.000000 11 C 3.699057 3.887481 5.303995 4.621291 2.826414 12 H 2.136366 5.556038 4.307893 5.006654 4.621291 13 H 1.089534 5.915144 2.463655 4.307893 5.303995 14 H 4.051850 4.931140 5.915145 5.556039 3.887481 15 S 4.720087 2.969092 5.687717 4.401456 2.368034 16 O 4.524460 3.604844 5.358337 4.447518 3.214549 17 O 6.054800 3.575550 7.033903 5.512363 3.102676 18 H 4.611153 3.741650 6.025664 4.960186 2.711742 19 H 4.942257 1.796585 5.561179 3.696790 1.085890 11 12 13 14 15 11 C 0.000000 12 H 2.684299 0.000000 13 H 4.600984 2.494650 0.000000 14 H 1.084004 2.486172 4.779154 0.000000 15 S 2.368030 4.401452 5.687715 2.969087 0.000000 16 O 3.214544 4.447512 5.358334 3.604837 1.423932 17 O 3.102669 5.512357 7.033901 3.575542 1.425714 18 H 1.085890 3.696790 5.561178 1.796585 2.479349 19 H 2.711742 4.960186 6.025665 3.741650 2.479349 16 17 18 19 16 O 0.000000 17 O 2.567580 0.000000 18 H 3.678020 2.737529 0.000000 19 H 3.678021 2.737531 2.184531 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.852833 0.723989 0.446449 2 6 0 1.801646 1.413579 -0.058778 3 6 0 0.656047 0.729925 -0.645261 4 6 0 0.656045 -0.729921 -0.645264 5 6 0 1.801642 -1.413580 -0.058785 6 6 0 2.852831 -0.723995 0.446446 7 1 0 -0.601559 2.465574 -0.758347 8 1 0 3.719583 1.231822 0.868271 9 1 0 1.783907 2.503326 -0.058934 10 6 0 -0.485161 1.413212 -0.990833 11 6 0 -0.485166 -1.413202 -0.990840 12 1 0 1.783900 -2.503327 -0.058946 13 1 0 3.719580 -1.231833 0.868266 14 1 0 -0.601566 -2.465566 -0.758360 15 16 0 -1.810781 0.000000 0.370472 16 8 0 -1.421820 -0.000006 1.740249 17 8 0 -3.125750 0.000000 -0.180451 18 1 0 -1.177548 -1.092258 -1.763342 19 1 0 -1.177547 1.092273 -1.763334 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052804 0.7011209 0.6546373 ********************************************************************** 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 -- -1.17909 -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 -0.55496 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15966 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 0.28954 0.29295 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33743 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 1 1 C 1S 0.00848 0.29617 -0.04784 0.38777 0.17280 2 1PX -0.00569 -0.09897 0.01417 -0.03797 -0.07633 3 1PY -0.00161 -0.04477 0.00723 -0.06444 0.11991 4 1PZ -0.00227 -0.04783 0.00738 -0.01981 -0.03667 5 2 C 1S 0.01806 0.32673 -0.04902 0.17464 0.38235 6 1PX -0.00965 -0.01727 -0.00023 0.15219 -0.03734 7 1PY -0.00713 -0.11650 0.01664 -0.06355 -0.00331 8 1PZ -0.00276 -0.00815 0.00171 0.06943 -0.01755 9 3 C 1S 0.06067 0.41303 -0.05960 -0.25026 0.30073 10 1PX -0.02543 0.02945 -0.00347 0.18556 0.00027 11 1PY -0.01004 -0.06034 0.00581 0.02707 0.20439 12 1PZ 0.00349 0.03334 0.00416 0.06584 0.01898 13 4 C 1S 0.06067 0.41303 -0.05960 -0.25026 -0.30073 14 1PX -0.02543 0.02945 -0.00347 0.18556 -0.00027 15 1PY 0.01004 0.06034 -0.00581 -0.02707 0.20439 16 1PZ 0.00349 0.03334 0.00416 0.06584 -0.01898 17 5 C 1S 0.01806 0.32673 -0.04902 0.17464 -0.38235 18 1PX -0.00965 -0.01727 -0.00023 0.15219 0.03734 19 1PY 0.00713 0.11650 -0.01664 0.06355 -0.00331 20 1PZ -0.00276 -0.00815 0.00171 0.06943 0.01755 21 6 C 1S 0.00848 0.29617 -0.04784 0.38777 -0.17280 22 1PX -0.00569 -0.09897 0.01417 -0.03797 0.07633 23 1PY 0.00161 0.04477 -0.00723 0.06444 0.11991 24 1PZ -0.00227 -0.04783 0.00738 -0.01981 0.03667 25 7 H 1S 0.02308 0.06507 -0.01686 -0.10629 0.14077 26 8 H 1S 0.00150 0.08381 -0.01417 0.14412 0.06974 27 9 H 1S 0.00608 0.09960 -0.01539 0.04585 0.17473 28 10 C 1S 0.06749 0.19936 -0.05041 -0.31641 0.30271 29 1PX -0.00850 0.08853 0.00021 -0.05477 0.09978 30 1PY -0.02723 -0.06519 0.01343 0.07968 0.00184 31 1PZ 0.01848 0.02934 0.00668 -0.00869 0.03427 32 11 C 1S 0.06749 0.19936 -0.05041 -0.31640 -0.30272 33 1PX -0.00850 0.08853 0.00021 -0.05477 -0.09978 34 1PY 0.02723 0.06519 -0.01343 -0.07968 0.00184 35 1PZ 0.01848 0.02934 0.00668 -0.00869 -0.03427 36 12 H 1S 0.00608 0.09960 -0.01539 0.04585 -0.17473 37 13 H 1S 0.00150 0.08381 -0.01417 0.14412 -0.06974 38 14 H 1S 0.02308 0.06507 -0.01686 -0.10629 -0.14077 39 15 S 1S 0.63389 -0.02778 -0.00742 -0.02250 0.00000 40 1PX -0.15142 0.12078 0.30235 -0.09625 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.04853 42 1PZ 0.14321 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0.83412 39 15 S 1S 1.80180 40 1PX 0.81611 41 1PY 0.75529 42 1PZ 0.80753 43 1D 0 0.10735 44 1D+1 0.20230 45 1D-1 0.05505 46 1D+2 0.06771 47 1D-2 0.04651 48 16 O 1S 1.87481 49 1PX 1.66810 50 1PY 1.63617 51 1PZ 1.46483 52 17 O 1S 1.87419 53 1PX 1.51518 54 1PY 1.64440 55 1PZ 1.63910 56 18 H 1S 0.82430 57 19 H 1S 0.82430 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.125512 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172170 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.948791 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.948792 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.172170 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125512 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 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0.824297 Mulliken charges: 1 1 C -0.125512 2 C -0.172170 3 C 0.051209 4 C 0.051208 5 C -0.172170 6 C -0.125512 7 H 0.165884 8 H 0.150227 9 H 0.155486 10 C -0.412627 11 C -0.412628 12 H 0.155486 13 H 0.150227 14 H 0.165884 15 S 1.340369 16 O -0.643901 17 O -0.672866 18 H 0.175703 19 H 0.175703 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024715 2 C -0.016684 3 C 0.051209 4 C 0.051208 5 C -0.016684 6 C 0.024715 10 C -0.071040 11 C -0.071040 15 S 1.340369 16 O -0.643901 17 O -0.672866 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2223 Y= 0.0000 Z= -1.9529 Tot= 3.7679 N-N= 3.377117502296D+02 E-N=-6.035224191241D+02 KE=-3.434125228027D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179093 -0.911279 2 O -1.109518 -1.101018 3 O -1.091790 -0.871274 4 O -1.031674 -1.024893 5 O -0.997330 -1.002863 6 O -0.910144 -0.910249 7 O -0.858971 -0.859476 8 O -0.782179 -0.777059 9 O -0.736732 -0.735604 10 O -0.731250 -0.607863 11 O -0.640870 -0.624416 12 O -0.619889 -0.575839 13 O -0.601198 -0.606867 14 O -0.554955 -0.472072 15 O -0.552545 -0.403009 16 O -0.541594 -0.426808 17 O -0.537174 -0.519992 18 O -0.532716 -0.426756 19 O -0.521923 -0.533827 20 O -0.512253 -0.481293 21 O -0.481916 -0.442142 22 O -0.466790 -0.448289 23 O -0.443618 -0.438849 24 O -0.435139 -0.269253 25 O -0.431657 -0.268672 26 O -0.415215 -0.381821 27 O -0.398902 -0.404881 28 O -0.329451 -0.289217 29 O -0.329426 -0.355046 30 V -0.054839 -0.293513 31 V -0.015583 -0.176828 32 V 0.016251 -0.263522 33 V 0.027783 -0.230588 34 V 0.046740 -0.097466 35 V 0.082053 -0.238586 36 V 0.102044 -0.037331 37 V 0.130768 -0.214235 38 V 0.134065 -0.206934 39 V 0.148557 -0.229273 40 V 0.159655 -0.195998 41 V 0.169937 -0.217925 42 V 0.175800 -0.197582 43 V 0.183567 -0.207582 44 V 0.196616 -0.235347 45 V 0.197517 -0.222739 46 V 0.201913 -0.240599 47 V 0.204241 -0.244155 48 V 0.208171 -0.268417 49 V 0.213879 -0.230412 50 V 0.215101 -0.230319 51 V 0.215318 -0.232411 52 V 0.220597 -0.224938 53 V 0.289539 -0.077373 54 V 0.292946 -0.123734 55 V 0.301231 -0.085609 56 V 0.302119 -0.106762 57 V 0.337426 -0.036237 Total kinetic energy from orbitals=-3.434125228027D+01 1|1| IMPERIAL COLLEGE-CHWS-290|FTS|RPM6|ZDO|C8H8O2S1|XS3015|25-Jan-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine pop=full gfprint||Title Card Required||0,1|C,2.8489317772, -0.7235188574,-0.4494036134|C,1.7992426219,-1.41345474,0.0584600066|C, 0.6551735241,-0.7301912497,0.6483743734|C,0.6549663183,0.7296542298,0. 6489461356|C,1.7988408557,1.4137046678,0.0595671502|C,2.8487260087,0.7 244651114,-0.4488366299|H,-0.6018707859,-2.4660625255,0.7642622184|H,3 .7145833098,-1.231064987,-0.8738191873|H,1.7816572324,-2.5032043137,0. 0582407773|C,-0.4849786832,-1.4137739534,0.9968351438|C,-0.4853806792, 1.4126395258,0.997942224|H,1.7809456773,2.503449035,0.0602011976|H,3.7 142331369,1.2325894969,-0.8728546068|H,-0.6025713114,2.4650771207,0.76 61948352|S,-1.814556741,-0.0002206832,-0.3602486184|O,-1.4293853251,0. 0003726539,-1.7310963909|O,-3.1279972571,-0.0006216988,0.1943080891|H, -1.1755790374,1.0912969194,1.7722305665|H,-1.1752706422,-1.093233752,1 .7713723291||Version=EM64W-G09RevD.01|State=1-A|HF=0.0040017|RMSD=6.23 0e-009|RMSF=2.693e-006|Dipole=1.2698755,-0.0001238,0.7648303|PG=C01 [X (C8H8O2S1)]||@ ON THE SURVIVAL OF THE FITTEST - "STRONG REPRESENTATIVES FROM EACH PAST ERA THRIVE TODAY, SUCH AS PROGRAMMING IN THE THIRTY YEAR OLD LANGUAGE KNOWN AS FORTRAN, AND EVEN IN THE ANCIENT SCRIPT KNOWN AS DIRECT MACHINE CODE. SOME PEOPLE MIGHT LOOK ON SUCH RELICS AS LIVING FOSSILS; OTHERS WOULD POINT OUT THAT EVEN A VERY OLD SPECIES MIGHT STILL BE FILLING A PARTICULAR ECOLOGICAL NICHE." -- ALAN KAY, SCI.AM. SEPTEMBER 1984 Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 12:25:58 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.8489317772,-0.7235188574,-0.4494036134 C,0,1.7992426219,-1.41345474,0.0584600066 C,0,0.6551735241,-0.7301912497,0.6483743734 C,0,0.6549663183,0.7296542298,0.6489461356 C,0,1.7988408557,1.4137046678,0.0595671502 C,0,2.8487260087,0.7244651114,-0.4488366299 H,0,-0.6018707859,-2.4660625255,0.7642622184 H,0,3.7145833098,-1.231064987,-0.8738191873 H,0,1.7816572324,-2.5032043137,0.0582407773 C,0,-0.4849786832,-1.4137739534,0.9968351438 C,0,-0.4853806792,1.4126395258,0.997942224 H,0,1.7809456773,2.503449035,0.0602011976 H,0,3.7142331369,1.2325894969,-0.8728546068 H,0,-0.6025713114,2.4650771207,0.7661948352 S,0,-1.814556741,-0.0002206832,-0.3602486184 O,0,-1.4293853251,0.0003726539,-1.7310963909 O,0,-3.1279972571,-0.0006216988,0.1943080891 H,0,-1.1755790374,1.0912969194,1.7722305665 H,0,-1.1752706422,-1.093233752,1.7713723291 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3549 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0895 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0899 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4598 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4573 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3743 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0899 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0895 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.084 calculate D2E/DX2 analytically ! ! R14 R(10,15) 2.368 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.0859 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.084 calculate D2E/DX2 analytically ! ! R17 R(11,15) 2.368 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.0859 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4239 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4257 calculate D2E/DX2 analytically ! ! R21 R(15,18) 2.4793 calculate D2E/DX2 analytically ! ! R22 R(15,19) 2.4793 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.5942 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.6235 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.7816 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.4123 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.4376 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.1426 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.9774 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 121.3817 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 119.8145 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.9774 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.8144 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 121.3817 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.4123 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.1426 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.4376 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.5942 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.7816 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.6235 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.1927 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 91.3514 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 124.154 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 113.3262 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 111.7794 calculate D2E/DX2 analytically ! ! A24 A(4,11,14) 121.1927 calculate D2E/DX2 analytically ! ! A25 A(4,11,15) 91.3515 calculate D2E/DX2 analytically ! ! A26 A(4,11,18) 124.1539 calculate D2E/DX2 analytically ! ! A27 A(14,11,15) 113.3261 calculate D2E/DX2 analytically ! ! A28 A(14,11,18) 111.7794 calculate D2E/DX2 analytically ! ! A29 A(10,15,11) 73.28 calculate D2E/DX2 analytically ! ! A30 A(10,15,16) 113.5839 calculate D2E/DX2 analytically ! ! A31 A(10,15,17) 107.1081 calculate D2E/DX2 analytically ! ! A32 A(10,15,18) 67.9871 calculate D2E/DX2 analytically ! ! A33 A(11,15,16) 113.5839 calculate D2E/DX2 analytically ! ! A34 A(11,15,17) 107.1079 calculate D2E/DX2 analytically ! ! A35 A(11,15,19) 67.9872 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 128.5842 calculate D2E/DX2 analytically ! ! A37 A(16,15,18) 139.3001 calculate D2E/DX2 analytically ! ! A38 A(16,15,19) 139.3002 calculate D2E/DX2 analytically ! ! A39 A(17,15,18) 84.4335 calculate D2E/DX2 analytically ! ! A40 A(17,15,19) 84.4336 calculate D2E/DX2 analytically ! ! A41 A(18,15,19) 52.2774 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.4898 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.5353 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.8018 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.1731 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.7193 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7193 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.4521 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 171.02 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.5307 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -9.9628 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 169.7372 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -169.7372 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.0 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -5.421 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) -123.93 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) 153.7892 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) 163.9586 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) 45.4496 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) -36.8313 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -1.4521 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.5307 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -171.02 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 9.9628 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -163.9586 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) -45.4497 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 36.8315 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 5.4209 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,15) 123.9298 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -153.789 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.4898 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -178.8018 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -179.5353 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.1731 calculate D2E/DX2 analytically ! ! D37 D(3,10,15,11) -50.4055 calculate D2E/DX2 analytically ! ! D38 D(3,10,15,16) 58.5411 calculate D2E/DX2 analytically ! ! D39 D(3,10,15,17) -153.639 calculate D2E/DX2 analytically ! ! D40 D(3,10,15,18) -77.1664 calculate D2E/DX2 analytically ! ! D41 D(7,10,15,11) -175.4595 calculate D2E/DX2 analytically ! ! D42 D(7,10,15,16) -66.5129 calculate D2E/DX2 analytically ! ! D43 D(7,10,15,17) 81.307 calculate D2E/DX2 analytically ! ! D44 D(7,10,15,18) 157.7797 calculate D2E/DX2 analytically ! ! D45 D(4,11,15,10) 50.4055 calculate D2E/DX2 analytically ! ! D46 D(4,11,15,16) -58.5411 calculate D2E/DX2 analytically ! ! D47 D(4,11,15,17) 153.6392 calculate D2E/DX2 analytically ! ! D48 D(4,11,15,19) 77.1664 calculate D2E/DX2 analytically ! ! D49 D(14,11,15,10) 175.4595 calculate D2E/DX2 analytically ! ! D50 D(14,11,15,16) 66.5128 calculate D2E/DX2 analytically ! ! D51 D(14,11,15,17) -81.3069 calculate D2E/DX2 analytically ! ! D52 D(14,11,15,19) -157.7797 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 2.848932 -0.723519 -0.449404 2 6 0 1.799243 -1.413455 0.058460 3 6 0 0.655174 -0.730191 0.648374 4 6 0 0.654966 0.729654 0.648946 5 6 0 1.798841 1.413705 0.059567 6 6 0 2.848726 0.724465 -0.448837 7 1 0 -0.601871 -2.466063 0.764262 8 1 0 3.714583 -1.231065 -0.873819 9 1 0 1.781657 -2.503204 0.058241 10 6 0 -0.484979 -1.413774 0.996835 11 6 0 -0.485381 1.412640 0.997942 12 1 0 1.780946 2.503449 0.060201 13 1 0 3.714233 1.232589 -0.872855 14 1 0 -0.602571 2.465077 0.766195 15 16 0 -1.814557 -0.000221 -0.360249 16 8 0 -1.429385 0.000373 -1.731096 17 8 0 -3.127997 -0.000622 0.194308 18 1 0 -1.175579 1.091297 1.772231 19 1 0 -1.175271 -1.093234 1.771372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354911 0.000000 3 C 2.453107 1.457306 0.000000 4 C 2.851591 2.500192 1.459846 0.000000 5 C 2.435050 2.827160 2.500192 1.457306 0.000000 6 C 1.447984 2.435050 2.851591 2.453107 1.354911 7 H 4.051849 2.715048 2.146355 3.435920 4.616558 8 H 1.089534 2.137976 3.453684 3.940113 3.396481 9 H 2.136366 1.089891 2.181925 3.474153 3.916947 10 C 3.699056 2.469456 1.374284 2.452506 3.753523 11 C 4.216115 3.753524 2.452506 1.374285 2.469457 12 H 3.437094 3.916947 3.474153 2.181925 1.089891 13 H 2.180463 3.396481 3.940113 3.453684 2.137976 14 H 4.853627 4.616558 3.435920 2.146355 2.715048 15 S 4.720088 3.902831 2.765817 2.765816 3.902829 16 O 4.524462 3.952905 3.246689 3.246687 3.952901 17 O 6.054802 5.127596 3.879540 3.879538 5.127593 18 H 4.942257 4.249748 2.816474 2.177946 3.447367 19 H 4.611154 3.447367 2.177946 2.816474 4.249748 6 7 8 9 10 6 C 0.000000 7 H 4.853627 0.000000 8 H 2.180463 4.779153 0.000000 9 H 3.437094 2.486172 2.494650 0.000000 10 C 4.216114 1.084004 4.600984 2.684298 0.000000 11 C 3.699057 3.887481 5.303995 4.621291 2.826414 12 H 2.136366 5.556038 4.307893 5.006654 4.621291 13 H 1.089534 5.915144 2.463655 4.307893 5.303995 14 H 4.051850 4.931140 5.915145 5.556039 3.887481 15 S 4.720087 2.969092 5.687717 4.401456 2.368034 16 O 4.524460 3.604844 5.358337 4.447518 3.214549 17 O 6.054800 3.575550 7.033903 5.512363 3.102676 18 H 4.611153 3.741650 6.025664 4.960186 2.711742 19 H 4.942257 1.796585 5.561179 3.696790 1.085890 11 12 13 14 15 11 C 0.000000 12 H 2.684299 0.000000 13 H 4.600984 2.494650 0.000000 14 H 1.084004 2.486172 4.779154 0.000000 15 S 2.368030 4.401452 5.687715 2.969087 0.000000 16 O 3.214544 4.447512 5.358334 3.604837 1.423932 17 O 3.102669 5.512357 7.033901 3.575542 1.425714 18 H 1.085890 3.696790 5.561178 1.796585 2.479349 19 H 2.711742 4.960186 6.025665 3.741650 2.479349 16 17 18 19 16 O 0.000000 17 O 2.567580 0.000000 18 H 3.678020 2.737529 0.000000 19 H 3.678021 2.737531 2.184531 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.852833 0.723989 0.446449 2 6 0 1.801646 1.413579 -0.058778 3 6 0 0.656047 0.729925 -0.645261 4 6 0 0.656045 -0.729921 -0.645264 5 6 0 1.801642 -1.413580 -0.058785 6 6 0 2.852831 -0.723995 0.446446 7 1 0 -0.601559 2.465574 -0.758347 8 1 0 3.719583 1.231822 0.868271 9 1 0 1.783907 2.503326 -0.058934 10 6 0 -0.485161 1.413212 -0.990833 11 6 0 -0.485166 -1.413202 -0.990840 12 1 0 1.783900 -2.503327 -0.058946 13 1 0 3.719580 -1.231833 0.868266 14 1 0 -0.601566 -2.465566 -0.758360 15 16 0 -1.810781 0.000000 0.370472 16 8 0 -1.421820 -0.000006 1.740249 17 8 0 -3.125750 0.000000 -0.180451 18 1 0 -1.177548 -1.092258 -1.763342 19 1 0 -1.177547 1.092273 -1.763334 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052804 0.7011209 0.6546373 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.391073988180 1.368140627491 0.843665983878 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 3.404617778152 2.671277563840 -0.111075161435 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.239749214426 1.379358512763 -1.219366592370 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.239745857036 -1.379349879130 -1.219372945460 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.404610354443 -2.671279914455 -0.111087198072 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.391070193423 -1.368152755878 0.843659935013 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -1.136781906006 4.659259987333 -1.433068974801 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 7.028993871785 2.327806208648 1.640795333421 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 3.371095463590 4.730601119960 -0.111369984534 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -0.916822051480 2.670582908972 -1.872403776358 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -0.916830109069 -2.670564968843 -1.872416240324 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.371082200617 -4.730603372284 -0.111390856337 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 7.028987282353 -2.327826455824 1.640785243475 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 -1.136794416015 -4.659244276630 -1.433092868682 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 -3.421880422201 -0.000000494468 0.700089897924 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 -2.686851024831 -0.000010679292 3.288594291004 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 -5.906811788225 0.000000000000 -0.341002927174 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 -2.225243234479 -2.064068745703 -3.332232856951 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 -2.225241352849 2.064096311721 -3.332218342244 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 337.7117502296 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\xs3015\Desktop\DE3\cheletropic\TS_pm6_cheletropic.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400173716793E-02 A.U. after 2 cycles NFock= 1 Conv=0.16D-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 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=5.97D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=1.05D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.85D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=8.59D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.42D-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=2.84D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.96D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 37 RMS=7.86D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=1.30D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.09D-08 Max=3.49D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=4.95D-09 Max=4.02D-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 -- -1.17909 -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 -0.55496 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41521 -0.39890 -0.32945 -0.32943 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02778 0.04674 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13406 0.14856 Alpha virt. eigenvalues -- 0.15966 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 0.28954 0.29295 Alpha virt. eigenvalues -- 0.30123 0.30212 0.33743 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03167 -0.99733 1 1 C 1S 0.00848 0.29617 -0.04784 0.38777 0.17280 2 1PX -0.00569 -0.09897 0.01417 -0.03797 -0.07633 3 1PY -0.00161 -0.04477 0.00723 -0.06444 0.11991 4 1PZ -0.00227 -0.04783 0.00738 -0.01981 -0.03667 5 2 C 1S 0.01806 0.32673 -0.04902 0.17464 0.38235 6 1PX -0.00965 -0.01727 -0.00023 0.15219 -0.03734 7 1PY -0.00713 -0.11650 0.01664 -0.06355 -0.00331 8 1PZ -0.00276 -0.00815 0.00171 0.06943 -0.01755 9 3 C 1S 0.06067 0.41303 -0.05960 -0.25026 0.30073 10 1PX -0.02543 0.02945 -0.00347 0.18556 0.00027 11 1PY -0.01004 -0.06034 0.00581 0.02707 0.20439 12 1PZ 0.00349 0.03334 0.00416 0.06584 0.01898 13 4 C 1S 0.06067 0.41303 -0.05960 -0.25026 -0.30073 14 1PX -0.02543 0.02945 -0.00347 0.18556 -0.00027 15 1PY 0.01004 0.06034 -0.00581 -0.02707 0.20439 16 1PZ 0.00349 0.03334 0.00416 0.06584 -0.01898 17 5 C 1S 0.01806 0.32673 -0.04902 0.17464 -0.38235 18 1PX -0.00965 -0.01727 -0.00023 0.15219 0.03734 19 1PY 0.00713 0.11650 -0.01664 0.06355 -0.00331 20 1PZ -0.00276 -0.00815 0.00171 0.06943 0.01755 21 6 C 1S 0.00848 0.29617 -0.04784 0.38777 -0.17280 22 1PX -0.00569 -0.09897 0.01417 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0.83412 39 15 S 1S 1.80180 40 1PX 0.81611 41 1PY 0.75529 42 1PZ 0.80753 43 1D 0 0.10735 44 1D+1 0.20230 45 1D-1 0.05505 46 1D+2 0.06771 47 1D-2 0.04651 48 16 O 1S 1.87481 49 1PX 1.66810 50 1PY 1.63617 51 1PZ 1.46483 52 17 O 1S 1.87419 53 1PX 1.51518 54 1PY 1.64440 55 1PZ 1.63910 56 18 H 1S 0.82430 57 19 H 1S 0.82430 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.125512 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.172170 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.948791 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.948791 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.172170 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.125512 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 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0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.412627 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.412628 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844514 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849773 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.834116 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659631 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.643901 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.672866 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824297 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.824297 Mulliken charges: 1 1 C -0.125512 2 C -0.172170 3 C 0.051209 4 C 0.051209 5 C -0.172170 6 C -0.125512 7 H 0.165884 8 H 0.150227 9 H 0.155486 10 C -0.412627 11 C -0.412628 12 H 0.155486 13 H 0.150227 14 H 0.165884 15 S 1.340369 16 O -0.643901 17 O -0.672866 18 H 0.175703 19 H 0.175703 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024715 2 C -0.016684 3 C 0.051209 4 C 0.051209 5 C -0.016684 6 C 0.024715 10 C -0.071040 11 C -0.071041 15 S 1.340369 16 O -0.643901 17 O -0.672866 APT charges: 1 1 C -0.161549 2 C -0.166466 3 C -0.081978 4 C -0.081979 5 C -0.166466 6 C -0.161550 7 H 0.220282 8 H 0.190463 9 H 0.179004 10 C -0.264688 11 C -0.264689 12 H 0.179004 13 H 0.190463 14 H 0.220283 15 S 1.671524 16 O -0.792361 17 O -0.955821 18 H 0.123265 19 H 0.123265 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.028914 2 C 0.012538 3 C -0.081978 4 C -0.081979 5 C 0.012538 6 C 0.028914 10 C 0.078860 11 C 0.078859 15 S 1.671524 16 O -0.792361 17 O -0.955821 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2223 Y= 0.0000 Z= -1.9529 Tot= 3.7679 N-N= 3.377117502296D+02 E-N=-6.035224191379D+02 KE=-3.434125228182D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179093 -0.911279 2 O -1.109518 -1.101018 3 O -1.091790 -0.871274 4 O -1.031674 -1.024893 5 O -0.997330 -1.002863 6 O -0.910144 -0.910249 7 O -0.858971 -0.859476 8 O -0.782179 -0.777059 9 O -0.736732 -0.735604 10 O -0.731250 -0.607863 11 O -0.640870 -0.624416 12 O -0.619889 -0.575839 13 O -0.601198 -0.606867 14 O -0.554955 -0.472072 15 O -0.552545 -0.403009 16 O -0.541594 -0.426808 17 O -0.537174 -0.519992 18 O -0.532716 -0.426756 19 O -0.521923 -0.533827 20 O -0.512253 -0.481293 21 O -0.481916 -0.442142 22 O -0.466790 -0.448289 23 O -0.443618 -0.438849 24 O -0.435139 -0.269253 25 O -0.431657 -0.268672 26 O -0.415215 -0.381821 27 O -0.398902 -0.404881 28 O -0.329451 -0.289217 29 O -0.329426 -0.355046 30 V -0.054839 -0.293513 31 V -0.015583 -0.176828 32 V 0.016251 -0.263522 33 V 0.027783 -0.230588 34 V 0.046740 -0.097466 35 V 0.082053 -0.238586 36 V 0.102044 -0.037331 37 V 0.130768 -0.214235 38 V 0.134065 -0.206934 39 V 0.148557 -0.229273 40 V 0.159655 -0.195998 41 V 0.169937 -0.217925 42 V 0.175800 -0.197582 43 V 0.183567 -0.207582 44 V 0.196616 -0.235347 45 V 0.197517 -0.222739 46 V 0.201913 -0.240599 47 V 0.204241 -0.244155 48 V 0.208171 -0.268417 49 V 0.213879 -0.230412 50 V 0.215101 -0.230319 51 V 0.215318 -0.232411 52 V 0.220597 -0.224938 53 V 0.289539 -0.077373 54 V 0.292946 -0.123734 55 V 0.301231 -0.085609 56 V 0.302119 -0.106762 57 V 0.337426 -0.036237 Total kinetic energy from orbitals=-3.434125228182D+01 Exact polarizability: 160.781 0.000 107.373 19.758 0.000 61.761 Approx polarizability: 131.066 0.000 83.333 27.282 0.000 56.605 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 --- -486.5952 -1.6089 -1.5202 -0.2530 -0.0181 0.8021 Low frequencies --- 1.4279 73.6311 77.7406 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2120695 77.6686750 29.4634766 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 -- -486.5952 73.6311 77.7406 Red. masses -- 5.9709 7.6309 6.2037 Frc consts -- 0.8330 0.0244 0.0221 IR Inten -- 10.2038 3.4689 1.5959 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.19 0.00 0.21 -0.07 -0.04 0.13 2 6 0.02 0.01 0.03 -0.10 0.00 0.02 -0.11 -0.05 0.21 3 6 -0.04 0.05 -0.04 -0.03 0.00 -0.11 -0.03 -0.04 0.06 4 6 -0.04 -0.05 -0.04 -0.03 0.00 -0.11 0.03 -0.04 -0.06 5 6 0.02 -0.01 0.03 -0.10 0.00 0.02 0.11 -0.05 -0.21 6 6 -0.01 -0.02 0.01 -0.19 0.00 0.21 0.07 -0.04 -0.13 7 1 0.27 0.20 -0.38 -0.04 -0.01 -0.17 -0.10 -0.08 0.10 8 1 0.01 -0.01 0.01 -0.26 0.00 0.35 -0.12 -0.04 0.24 9 1 0.02 0.02 0.02 -0.09 0.00 -0.01 -0.20 -0.05 0.39 10 6 0.23 0.16 -0.24 -0.03 -0.01 -0.15 -0.05 -0.07 0.05 11 6 0.23 -0.16 -0.24 -0.03 0.01 -0.15 0.05 -0.07 -0.05 12 1 0.02 -0.02 0.02 -0.09 0.00 -0.01 0.20 -0.05 -0.39 13 1 0.01 0.01 0.01 -0.26 0.00 0.35 0.12 -0.04 -0.24 14 1 0.27 -0.20 -0.38 -0.04 0.01 -0.17 0.10 -0.08 -0.10 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 -0.16 0.06 0.21 -0.01 0.03 -0.16 -0.04 -0.04 0.05 19 1 -0.16 -0.06 0.21 -0.01 -0.03 -0.16 0.04 -0.04 -0.05 4 5 6 A A A Frequencies -- 97.9621 149.9232 165.3651 Red. masses -- 6.5299 10.1531 4.0964 Frc consts -- 0.0369 0.1345 0.0660 IR Inten -- 4.4859 4.9908 16.4975 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.08 0.06 -0.18 0.00 0.10 -0.04 -0.01 0.10 2 6 -0.15 -0.01 0.08 -0.07 0.00 -0.12 -0.03 0.00 0.11 3 6 -0.05 -0.10 0.01 -0.04 0.00 -0.17 0.03 0.02 -0.05 4 6 0.05 -0.10 -0.01 -0.04 0.00 -0.17 -0.03 0.02 0.05 5 6 0.15 -0.01 -0.08 -0.07 0.00 -0.12 0.03 0.00 -0.11 6 6 0.08 0.08 -0.06 -0.18 0.00 0.10 0.04 -0.01 -0.10 7 1 -0.17 -0.18 -0.07 -0.06 0.00 -0.03 0.14 0.08 -0.40 8 1 -0.16 0.14 0.13 -0.25 0.00 0.25 -0.10 -0.02 0.25 9 1 -0.28 -0.01 0.16 -0.03 0.00 -0.21 -0.08 0.00 0.23 10 6 -0.09 -0.18 -0.04 -0.08 0.00 -0.04 0.12 0.05 -0.25 11 6 0.09 -0.18 0.04 -0.08 0.00 -0.04 -0.12 0.05 0.25 12 1 0.28 -0.01 -0.16 -0.03 0.00 -0.21 0.08 0.00 -0.23 13 1 0.16 0.14 -0.13 -0.25 0.00 0.25 0.10 -0.02 -0.25 14 1 0.17 -0.18 0.07 -0.06 0.00 -0.03 -0.14 0.08 0.40 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 0.01 -0.22 0.10 -0.17 0.00 0.03 -0.11 -0.07 0.19 19 1 -0.01 -0.22 -0.10 -0.17 0.00 0.03 0.11 -0.07 -0.19 7 8 9 A A A Frequencies -- 227.6218 241.4299 287.6652 Red. masses -- 5.2896 13.2167 3.8463 Frc consts -- 0.1615 0.4539 0.1875 IR Inten -- 5.2493 83.8135 24.9349 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.15 -0.01 0.02 -0.06 -0.03 0.00 0.05 2 6 -0.14 0.01 0.18 -0.06 -0.04 -0.04 0.04 -0.01 -0.11 3 6 -0.13 0.01 0.15 -0.04 -0.11 0.03 -0.03 0.01 -0.01 4 6 -0.13 -0.01 0.15 0.04 -0.11 -0.03 -0.03 -0.01 -0.01 5 6 -0.14 -0.01 0.18 0.06 -0.04 0.04 0.04 0.01 -0.11 6 6 0.01 0.00 -0.15 0.01 0.02 0.06 -0.03 0.00 0.05 7 1 -0.02 0.07 -0.11 -0.17 -0.17 0.30 0.11 0.11 0.33 8 1 0.09 0.00 -0.32 0.01 0.07 -0.15 -0.06 0.00 0.11 9 1 -0.24 0.00 0.37 -0.09 -0.04 -0.10 0.12 -0.01 -0.26 10 6 -0.04 0.05 -0.03 -0.15 -0.15 0.19 -0.01 0.13 0.18 11 6 -0.04 -0.05 -0.03 0.15 -0.15 -0.19 -0.01 -0.13 0.18 12 1 -0.24 0.00 0.37 0.09 -0.04 0.10 0.12 0.01 -0.26 13 1 0.09 0.00 -0.32 -0.01 0.07 0.15 -0.06 0.00 0.11 14 1 -0.02 -0.07 -0.11 0.17 -0.17 -0.30 0.11 -0.11 0.33 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 -0.01 -0.03 -0.02 -0.05 0.03 -0.15 -0.28 0.25 19 1 -0.02 0.01 -0.03 0.02 -0.05 -0.03 -0.15 0.28 0.25 10 11 12 A A A Frequencies -- 366.2085 410.2179 442.5062 Red. masses -- 3.6330 2.5420 2.6365 Frc consts -- 0.2871 0.2520 0.3042 IR Inten -- 43.4884 0.5065 0.9950 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.03 0.06 -0.08 -0.09 -0.07 -0.07 0.14 2 6 -0.06 -0.02 0.03 0.03 0.02 0.08 0.08 0.01 -0.10 3 6 -0.05 0.00 -0.04 -0.03 0.14 0.06 0.01 0.10 -0.08 4 6 -0.05 0.00 -0.04 0.03 0.14 -0.06 -0.01 0.10 0.08 5 6 -0.06 0.02 0.03 -0.03 0.02 -0.08 -0.08 0.01 0.10 6 6 -0.03 0.00 -0.03 -0.06 -0.08 0.09 0.07 -0.07 -0.14 7 1 0.27 0.21 0.21 -0.35 -0.06 -0.18 -0.21 -0.03 -0.03 8 1 -0.03 0.00 -0.04 0.19 -0.14 -0.29 -0.22 -0.10 0.49 9 1 -0.10 -0.02 0.13 0.12 0.02 0.15 0.20 0.01 -0.14 10 6 0.07 0.22 0.04 -0.11 -0.04 -0.07 -0.11 -0.03 0.02 11 6 0.07 -0.22 0.04 0.11 -0.04 0.07 0.11 -0.03 -0.02 12 1 -0.10 0.02 0.13 -0.12 0.02 -0.15 -0.20 0.01 0.14 13 1 -0.03 0.00 -0.04 -0.19 -0.14 0.29 0.22 -0.10 -0.49 14 1 0.27 -0.21 0.21 0.35 -0.06 0.18 0.21 -0.03 0.03 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 -0.05 -0.46 0.06 -0.06 -0.26 0.14 0.10 -0.13 -0.04 19 1 -0.05 0.46 0.06 0.06 -0.26 -0.14 -0.10 -0.13 0.04 13 14 15 A A A Frequencies -- 449.2679 486.3362 558.3643 Red. masses -- 2.9830 4.8319 6.7789 Frc consts -- 0.3547 0.6734 1.2452 IR Inten -- 47.1014 0.3609 1.1512 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.03 0.14 0.13 0.10 -0.25 0.02 -0.12 2 6 0.05 0.03 -0.11 0.16 0.11 0.05 -0.05 0.35 -0.01 3 6 -0.10 0.01 0.23 0.18 -0.02 0.09 0.16 0.02 0.05 4 6 -0.10 -0.01 0.23 -0.18 -0.02 -0.09 0.16 -0.02 0.05 5 6 0.05 -0.03 -0.11 -0.16 0.11 -0.05 -0.05 -0.35 -0.01 6 6 -0.04 0.00 0.03 -0.14 0.13 -0.10 -0.25 -0.02 -0.12 7 1 0.05 0.09 -0.30 -0.09 -0.19 0.00 0.12 -0.06 0.10 8 1 0.01 -0.01 -0.06 0.17 -0.02 0.19 -0.14 -0.20 -0.05 9 1 0.24 0.03 -0.49 0.08 0.10 -0.02 -0.06 0.33 0.03 10 6 0.00 0.03 -0.04 0.12 -0.17 0.06 0.14 -0.05 0.08 11 6 0.00 -0.03 -0.04 -0.12 -0.17 -0.06 0.14 0.05 0.08 12 1 0.24 -0.03 -0.49 -0.08 0.10 0.02 -0.06 -0.33 0.03 13 1 0.01 0.01 -0.06 -0.17 -0.02 -0.19 -0.14 0.20 -0.05 14 1 0.05 -0.09 -0.30 0.09 -0.19 0.00 0.12 0.06 0.10 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 0.02 0.09 -0.01 -0.28 -0.35 0.03 0.15 0.06 0.08 19 1 0.02 -0.09 -0.01 0.28 -0.35 -0.03 0.15 -0.06 0.08 16 17 18 A A A Frequencies -- 708.2469 729.4211 741.3111 Red. masses -- 3.1353 1.1333 1.0747 Frc consts -- 0.9266 0.3553 0.3480 IR Inten -- 0.0285 3.3456 0.0047 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.06 0.01 0.00 -0.01 0.02 0.01 0.00 2 6 0.00 -0.02 -0.04 0.02 0.01 -0.02 0.01 0.00 0.01 3 6 -0.12 -0.03 0.26 0.00 0.00 -0.01 -0.01 0.00 0.02 4 6 0.12 -0.03 -0.26 0.00 0.00 -0.01 0.01 0.00 -0.02 5 6 0.00 -0.02 0.04 0.02 -0.01 -0.02 -0.01 0.00 -0.01 6 6 0.04 0.00 -0.06 0.01 0.00 -0.01 -0.02 0.01 0.00 7 1 -0.02 0.06 -0.17 0.19 0.10 -0.38 0.22 0.13 -0.45 8 1 -0.06 0.03 0.07 -0.09 0.00 0.21 0.02 -0.01 0.01 9 1 0.20 -0.01 -0.53 -0.09 0.00 0.22 -0.02 0.00 0.06 10 6 0.02 0.04 -0.03 -0.02 -0.02 0.05 -0.02 -0.01 0.04 11 6 -0.02 0.04 0.03 -0.02 0.02 0.05 0.02 -0.01 -0.04 12 1 -0.20 -0.01 0.53 -0.09 0.00 0.22 0.02 0.00 -0.06 13 1 0.06 0.03 -0.07 -0.09 0.00 0.21 -0.02 -0.01 -0.01 14 1 0.02 0.06 0.17 0.19 -0.10 -0.38 -0.22 0.13 0.45 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 -0.16 -0.06 0.12 -0.27 0.15 0.32 0.28 -0.17 -0.34 19 1 0.16 -0.06 -0.12 -0.27 -0.15 0.32 -0.28 -0.17 0.34 19 20 21 A A A Frequencies -- 813.0150 820.6276 859.5257 Red. masses -- 1.2593 5.6165 2.7381 Frc consts -- 0.4904 2.2285 1.1919 IR Inten -- 73.9793 2.3848 6.3431 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.05 0.27 0.16 0.13 0.05 0.03 0.03 2 6 -0.03 0.00 0.06 0.06 -0.22 0.03 0.09 0.14 0.05 3 6 0.02 0.00 -0.05 -0.11 -0.01 -0.05 -0.03 0.13 -0.05 4 6 0.02 0.00 -0.05 0.11 -0.01 0.05 -0.03 -0.13 -0.05 5 6 -0.03 0.00 0.06 -0.06 -0.22 -0.03 0.09 -0.14 0.05 6 6 -0.02 0.00 0.05 -0.27 0.16 -0.13 0.05 -0.03 0.03 7 1 0.13 0.02 -0.11 -0.06 0.03 0.09 -0.53 0.03 0.04 8 1 0.24 0.00 -0.49 0.29 0.05 0.14 0.14 -0.10 0.00 9 1 0.12 0.00 -0.26 -0.06 -0.20 -0.09 0.20 0.14 0.09 10 6 0.00 -0.03 0.02 -0.14 0.05 -0.08 -0.10 0.10 -0.03 11 6 0.00 0.03 0.02 0.14 0.05 0.08 -0.10 -0.10 -0.03 12 1 0.12 0.00 -0.26 0.06 -0.20 0.09 0.20 -0.14 0.09 13 1 0.24 0.00 -0.49 -0.29 0.05 -0.14 0.14 0.10 0.00 14 1 0.13 -0.02 -0.11 0.06 0.03 -0.09 -0.53 -0.03 0.04 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 -0.20 0.04 0.20 0.22 0.25 0.07 -0.13 0.14 0.07 19 1 -0.20 -0.04 0.20 -0.22 0.25 -0.07 -0.13 -0.14 0.07 22 23 24 A A A Frequencies -- 894.3095 944.5329 955.8836 Red. masses -- 1.4650 1.5137 1.6193 Frc consts -- 0.6903 0.7957 0.8718 IR Inten -- 1.1303 5.6566 7.1864 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.06 -0.04 -0.02 0.02 -0.02 0.02 0.03 2 6 0.03 -0.03 -0.10 -0.02 -0.06 -0.05 -0.04 -0.09 0.00 3 6 -0.03 0.00 0.06 0.02 0.01 -0.01 0.04 0.02 -0.05 4 6 0.03 0.00 -0.06 0.02 -0.01 -0.01 -0.04 0.02 0.05 5 6 -0.03 -0.03 0.10 -0.02 0.06 -0.05 0.04 -0.09 0.00 6 6 -0.03 0.01 0.06 -0.04 0.02 0.02 0.02 0.02 -0.03 7 1 -0.11 0.02 -0.06 -0.31 0.05 -0.20 -0.33 0.06 -0.21 8 1 -0.16 0.03 0.31 0.04 0.04 -0.22 0.03 0.14 -0.20 9 1 -0.27 -0.03 0.48 -0.13 -0.06 0.15 -0.05 -0.08 -0.11 10 6 0.01 0.03 0.01 0.05 0.07 0.07 0.04 0.07 0.07 11 6 -0.01 0.03 -0.01 0.05 -0.07 0.07 -0.04 0.07 -0.07 12 1 0.27 -0.03 -0.48 -0.13 0.06 0.15 0.05 -0.08 0.11 13 1 0.16 0.03 -0.31 0.04 -0.04 -0.22 -0.03 0.14 0.20 14 1 0.11 0.02 0.06 -0.31 -0.05 -0.20 0.33 0.06 0.21 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 -0.14 -0.08 0.08 0.30 0.39 -0.01 -0.30 -0.39 0.01 19 1 0.14 -0.08 -0.08 0.30 -0.39 -0.01 0.30 -0.39 -0.01 25 26 27 A A A Frequencies -- 956.6673 976.2042 985.6467 Red. masses -- 1.6689 2.9047 1.6946 Frc consts -- 0.8999 1.6309 0.9700 IR Inten -- 21.3308 194.9160 0.0189 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.07 0.02 -0.01 -0.04 0.06 0.00 -0.13 2 6 0.06 0.04 -0.08 -0.04 0.00 0.07 -0.05 -0.01 0.08 3 6 -0.01 0.00 0.01 0.03 0.02 -0.05 0.01 0.00 -0.03 4 6 -0.01 0.00 0.01 0.03 -0.02 -0.05 -0.01 0.00 0.03 5 6 0.06 -0.04 -0.08 -0.04 0.00 0.07 0.05 -0.01 -0.08 6 6 -0.02 -0.01 0.07 0.02 0.01 -0.04 -0.06 0.00 0.13 7 1 0.18 0.05 -0.07 0.02 0.15 -0.39 -0.06 0.00 -0.02 8 1 0.19 -0.03 -0.32 -0.08 -0.01 0.17 -0.26 0.03 0.51 9 1 -0.17 0.03 0.43 0.19 0.01 -0.30 0.15 -0.01 -0.33 10 6 -0.04 0.00 -0.02 -0.03 0.05 0.06 0.01 0.01 0.01 11 6 -0.04 0.00 -0.02 -0.03 -0.05 0.06 -0.01 0.01 -0.01 12 1 -0.17 -0.03 0.43 0.19 -0.01 -0.30 -0.15 -0.01 0.33 13 1 0.19 0.03 -0.32 -0.08 0.01 0.17 0.26 0.03 -0.51 14 1 0.18 -0.05 -0.07 0.02 -0.15 -0.39 0.06 0.00 0.02 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 0.03 -0.21 -0.16 0.25 0.06 -0.17 -0.02 -0.07 -0.03 19 1 0.03 0.21 -0.16 0.25 -0.06 -0.17 0.02 -0.07 0.03 28 29 30 A A A Frequencies -- 1025.1411 1049.1256 1103.5156 Red. masses -- 1.7309 1.1966 1.8017 Frc consts -- 1.0718 0.7760 1.2927 IR Inten -- 38.3490 2.1927 3.3094 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.08 0.15 0.03 2 6 -0.01 -0.03 -0.02 0.00 -0.01 -0.01 -0.02 0.06 -0.01 3 6 -0.01 0.00 0.03 0.00 0.00 0.03 -0.01 -0.04 -0.01 4 6 -0.01 0.00 0.03 0.00 0.00 -0.03 -0.01 0.04 -0.01 5 6 -0.01 0.03 -0.02 0.00 -0.01 0.01 -0.02 -0.06 -0.01 6 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.08 -0.15 0.03 7 1 -0.25 -0.15 0.35 -0.29 -0.11 0.31 -0.04 0.01 -0.03 8 1 -0.02 0.05 -0.03 -0.01 0.03 -0.02 -0.02 0.31 -0.01 9 1 -0.09 -0.03 0.05 -0.03 -0.01 0.01 -0.53 0.06 -0.27 10 6 0.07 -0.02 -0.04 0.06 0.02 -0.06 0.00 0.01 0.01 11 6 0.07 0.02 -0.04 -0.06 0.02 0.06 0.00 -0.01 0.01 12 1 -0.09 0.03 0.05 0.03 -0.01 -0.01 -0.53 -0.06 -0.27 13 1 -0.02 -0.05 -0.03 0.01 0.03 0.02 -0.02 -0.31 -0.01 14 1 -0.25 0.15 0.35 0.29 -0.11 -0.31 -0.04 -0.01 -0.03 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 -0.30 0.19 0.35 0.32 -0.22 -0.38 0.05 0.03 -0.02 19 1 -0.30 -0.19 0.35 -0.32 -0.22 0.38 0.05 -0.03 -0.02 31 32 33 A A A Frequencies -- 1165.0156 1193.3611 1223.1981 Red. masses -- 1.3488 1.0583 17.7482 Frc consts -- 1.0786 0.8880 15.6458 IR Inten -- 11.2419 1.5614 220.8415 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 6 0.00 -0.07 0.00 -0.02 0.01 -0.01 0.00 0.01 0.00 3 6 0.04 0.07 0.03 0.02 0.04 0.01 0.00 0.00 0.01 4 6 -0.04 0.07 -0.03 0.02 -0.04 0.01 0.00 0.00 0.01 5 6 0.00 -0.07 0.00 -0.02 -0.01 -0.01 0.00 -0.01 0.00 6 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 1 0.17 -0.03 0.06 0.03 0.00 0.00 0.05 0.02 -0.02 8 1 -0.24 0.51 -0.11 -0.26 0.57 -0.13 -0.01 0.02 0.01 9 1 0.30 -0.06 0.15 0.26 0.02 0.13 0.00 0.01 0.02 10 6 0.01 -0.05 -0.01 -0.01 0.00 0.00 -0.02 0.01 -0.01 11 6 -0.01 -0.05 0.01 -0.01 0.00 0.00 -0.02 -0.01 -0.01 12 1 -0.30 -0.06 -0.15 0.26 -0.02 0.13 0.00 -0.01 0.02 13 1 0.24 0.51 0.11 -0.26 -0.57 -0.13 -0.01 -0.02 0.01 14 1 -0.17 -0.03 -0.06 0.03 0.00 0.00 0.05 -0.02 -0.02 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 0.03 0.05 -0.01 -0.01 -0.04 -0.01 0.13 -0.13 -0.19 19 1 -0.03 0.05 0.01 -0.01 0.04 -0.01 0.13 0.13 -0.19 34 35 36 A A A Frequencies -- 1268.8145 1304.7059 1314.1223 Red. masses -- 1.3218 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1974 IR Inten -- 0.0139 13.4116 56.0246 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.00 -0.02 0.00 0.01 0.05 0.01 2 6 -0.01 0.03 0.00 0.04 0.03 0.02 -0.01 0.02 0.00 3 6 -0.05 -0.08 -0.03 0.02 -0.05 0.00 -0.06 -0.01 -0.03 4 6 0.05 -0.08 0.03 -0.02 -0.05 0.00 -0.06 0.01 -0.03 5 6 0.01 0.03 0.00 -0.04 0.03 -0.02 -0.01 -0.02 0.00 6 6 0.00 0.03 0.00 0.00 -0.02 0.00 0.01 -0.05 0.01 7 1 -0.07 0.01 0.00 -0.43 0.01 -0.28 0.38 -0.01 0.26 8 1 0.05 -0.07 0.02 -0.10 0.20 -0.05 0.05 -0.03 0.02 9 1 0.61 0.04 0.29 0.00 0.02 0.00 0.18 0.02 0.09 10 6 0.00 0.03 0.01 0.01 0.00 0.01 -0.02 0.01 0.00 11 6 0.00 0.03 -0.01 -0.01 0.00 -0.01 -0.02 -0.01 0.00 12 1 -0.61 0.04 -0.29 0.00 0.02 0.00 0.18 -0.02 0.09 13 1 -0.05 -0.07 -0.02 0.10 0.20 0.05 0.05 0.03 0.02 14 1 0.07 0.01 0.00 0.43 0.01 0.28 0.38 0.01 0.26 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 -0.05 -0.12 0.00 0.15 0.39 0.02 0.19 0.45 0.00 19 1 0.05 -0.12 0.00 -0.15 0.39 -0.02 0.19 -0.45 0.00 37 38 39 A A A Frequencies -- 1354.7710 1381.9456 1449.3277 Red. masses -- 2.0053 1.9510 6.6481 Frc consts -- 2.1685 2.1952 8.2277 IR Inten -- 0.1101 1.9049 28.9101 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 -0.02 0.02 0.15 0.01 0.03 0.17 0.02 2 6 -0.10 -0.08 -0.05 -0.06 0.00 -0.03 -0.19 -0.11 -0.10 3 6 0.06 0.08 0.04 -0.05 -0.07 -0.02 0.17 0.36 0.08 4 6 -0.06 0.08 -0.04 -0.05 0.07 -0.02 0.17 -0.36 0.08 5 6 0.10 -0.08 0.05 -0.06 0.00 -0.03 -0.19 0.11 -0.10 6 6 0.04 0.07 0.02 0.02 -0.15 0.01 0.03 -0.17 0.02 7 1 -0.17 -0.04 -0.14 -0.26 -0.04 -0.17 0.26 0.03 0.10 8 1 0.20 -0.45 0.10 0.13 -0.14 0.06 0.22 -0.31 0.11 9 1 0.19 -0.05 0.09 0.47 0.02 0.23 -0.02 -0.04 0.00 10 6 0.06 -0.06 0.01 0.07 -0.04 0.03 -0.04 -0.02 -0.02 11 6 -0.06 -0.06 -0.01 0.07 0.04 0.03 -0.04 0.02 -0.02 12 1 -0.19 -0.05 -0.09 0.47 -0.02 0.23 -0.02 0.04 0.00 13 1 -0.20 -0.45 -0.10 0.13 0.14 0.06 0.22 0.31 0.11 14 1 0.17 -0.04 0.14 -0.26 0.04 -0.17 0.26 -0.03 0.10 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 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 0.10 0.31 -0.02 -0.01 -0.21 -0.01 -0.02 -0.07 -0.02 19 1 -0.10 0.31 0.02 -0.01 0.21 -0.01 -0.02 0.07 -0.02 40 41 42 A A A Frequencies -- 1532.4193 1640.6196 1652.0146 Red. masses -- 7.0153 9.5787 9.8629 Frc consts -- 9.7062 15.1905 15.8592 IR Inten -- 73.3471 3.5656 2.3312 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.02 0.04 -0.08 0.05 -0.04 -0.28 0.32 -0.14 2 6 -0.16 0.05 -0.07 0.00 -0.05 0.01 0.29 -0.21 0.14 3 6 0.28 -0.26 0.09 0.43 -0.17 0.16 0.14 -0.06 0.05 4 6 0.28 0.26 0.09 -0.43 -0.17 -0.16 0.14 0.06 0.05 5 6 -0.16 -0.05 -0.07 0.00 -0.05 -0.01 0.29 0.21 0.14 6 6 0.08 0.02 0.04 0.08 0.05 0.04 -0.28 -0.32 -0.14 7 1 -0.09 0.12 0.06 0.06 0.17 0.06 0.01 0.06 0.03 8 1 0.10 -0.08 0.04 0.00 -0.12 -0.01 -0.19 0.04 -0.10 9 1 0.24 0.04 0.09 0.09 -0.03 0.03 0.04 -0.18 0.01 10 6 -0.17 0.19 -0.11 -0.31 0.19 -0.11 -0.13 0.07 -0.05 11 6 -0.17 -0.19 -0.11 0.31 0.19 0.11 -0.13 -0.07 -0.05 12 1 0.24 -0.04 0.09 -0.09 -0.03 -0.03 0.04 0.18 0.01 13 1 0.10 0.08 0.04 0.00 -0.12 0.01 -0.19 -0.04 -0.10 14 1 -0.09 -0.12 0.06 -0.06 0.17 -0.06 0.01 -0.06 0.03 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 -0.24 0.21 0.14 0.18 -0.11 0.07 -0.08 0.04 -0.04 19 1 -0.24 -0.21 0.14 -0.18 -0.11 -0.07 -0.08 -0.04 -0.04 43 44 45 A A A Frequencies -- 1729.2825 2698.7274 2702.1284 Red. masses -- 9.5877 1.0940 1.0953 Frc consts -- 16.8927 4.6943 4.7117 IR Inten -- 0.4878 17.2374 90.0402 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.37 0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.33 -0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.02 0.00 -0.07 0.36 0.07 0.07 -0.38 -0.07 8 1 0.03 0.27 0.02 0.01 0.01 0.00 0.00 0.00 0.00 9 1 0.08 0.17 0.03 0.00 -0.03 0.00 0.00 0.02 0.00 10 6 -0.01 0.02 -0.01 -0.03 -0.04 -0.04 0.03 0.04 0.04 11 6 0.01 0.02 0.01 0.03 -0.04 0.04 0.03 -0.04 0.04 12 1 -0.08 0.17 -0.03 0.00 -0.03 0.00 0.00 -0.02 0.00 13 1 -0.03 0.27 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 14 1 -0.01 0.02 0.00 0.07 0.36 -0.07 0.07 0.38 -0.07 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 -0.02 -0.39 0.15 -0.42 -0.38 0.14 -0.42 19 1 -0.01 0.00 0.02 0.39 0.15 0.42 -0.38 -0.14 -0.42 46 47 48 A A A Frequencies -- 2744.0354 2748.4194 2753.7104 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.4830 53.1463 58.9209 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.02 0.03 0.01 0.01 -0.03 -0.02 -0.01 2 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 6 6 -0.03 0.02 -0.02 0.03 -0.01 0.01 0.03 -0.02 0.01 7 1 0.00 0.01 0.00 0.00 -0.03 -0.01 0.02 -0.16 -0.04 8 1 -0.42 -0.24 -0.21 -0.33 -0.19 -0.16 0.36 0.20 0.17 9 1 -0.01 0.46 0.00 -0.01 0.57 0.00 -0.01 0.51 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 12 1 0.01 0.46 0.00 -0.01 -0.57 0.00 0.01 0.51 0.00 13 1 0.42 -0.24 0.21 -0.33 0.19 -0.16 -0.36 0.20 -0.17 14 1 0.00 0.01 0.00 0.00 0.03 -0.01 -0.02 -0.16 0.04 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 -0.02 0.01 -0.02 0.03 -0.01 0.03 -0.08 0.04 -0.09 19 1 0.02 0.01 0.02 0.03 0.01 0.03 0.08 0.04 0.09 49 50 51 A A A Frequencies -- 2761.0132 2761.6556 2770.5860 Red. masses -- 1.0554 1.0757 1.0577 Frc consts -- 4.7403 4.8335 4.7838 IR Inten -- 421.1149 249.3988 21.1312 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.04 -0.02 -0.02 -0.01 -0.01 -0.01 2 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 6 6 0.01 -0.01 0.00 -0.04 0.02 -0.02 -0.01 0.01 -0.01 7 1 -0.07 0.56 0.12 0.03 -0.23 -0.05 -0.06 0.52 0.12 8 1 0.10 0.06 0.05 0.43 0.25 0.21 0.16 0.09 0.08 9 1 0.00 0.15 0.00 -0.01 0.36 0.00 0.00 0.20 0.00 10 6 0.02 -0.03 0.01 -0.01 0.01 -0.01 0.02 -0.03 0.01 11 6 -0.02 -0.03 -0.01 -0.01 -0.01 -0.01 0.02 0.03 0.01 12 1 0.00 0.15 0.00 -0.01 -0.36 0.00 0.00 -0.20 0.00 13 1 -0.10 0.06 -0.05 0.43 -0.25 0.21 0.16 -0.09 0.08 14 1 0.07 0.56 -0.12 0.03 0.23 -0.05 -0.06 -0.52 0.12 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.23 -0.11 0.26 0.11 -0.05 0.12 -0.23 0.11 -0.26 19 1 -0.23 -0.11 -0.26 0.11 0.05 0.12 -0.23 -0.11 -0.26 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 899.994432574.079912756.85661 X 0.99977 0.00000 0.02126 Y 0.00000 1.00000 0.00000 Z -0.02126 0.00000 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): 2.00528 0.70112 0.65464 1 imaginary frequencies ignored. Zero-point vibrational energy 345405.5 (Joules/Mol) 82.55389 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.94 111.85 140.95 215.71 237.92 (Kelvin) 327.50 347.36 413.89 526.89 590.21 636.67 646.40 699.73 803.36 1019.01 1049.47 1066.58 1169.75 1180.70 1236.66 1286.71 1358.97 1375.30 1376.43 1404.54 1418.12 1474.95 1509.46 1587.71 1676.20 1716.98 1759.91 1825.54 1877.18 1890.73 1949.21 1988.31 2085.26 2204.81 2360.48 2376.88 2488.05 3882.86 3887.76 3948.05 3954.36 3961.97 3972.48 3973.40 3986.25 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 32.372 29.277 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.947 Vibration 3 0.603 1.951 3.494 Vibration 4 0.618 1.903 2.673 Vibration 5 0.624 1.885 2.488 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 0.188624D-43 -43.724403 -100.679159 Total V=0 0.613688D+17 16.787948 38.655678 Vib (Bot) 0.243556D-57 -57.613402 -132.659760 Vib (Bot) 1 0.279962D+01 0.447098 1.029482 Vib (Bot) 2 0.265003D+01 0.423250 0.974569 Vib (Bot) 3 0.209579D+01 0.321347 0.739929 Vib (Bot) 4 0.135252D+01 0.131142 0.301966 Vib (Bot) 5 0.122049D+01 0.086535 0.199255 Vib (Bot) 6 0.866184D+00 -0.062390 -0.143658 Vib (Bot) 7 0.811634D+00 -0.090640 -0.208705 Vib (Bot) 8 0.665621D+00 -0.176773 -0.407035 Vib (Bot) 9 0.498428D+00 -0.302397 -0.696296 Vib (Bot) 10 0.431218D+00 -0.365303 -0.841141 Vib (Bot) 11 0.389883D+00 -0.409065 -0.941908 Vib (Bot) 12 0.381931D+00 -0.418016 -0.962517 Vib (Bot) 13 0.342017D+00 -0.465952 -1.072895 Vib (Bot) 14 0.278796D+00 -0.554713 -1.277273 Vib (V=0) 0.792409D+03 2.898949 6.675077 Vib (V=0) 1 0.334391D+01 0.524255 1.207142 Vib (V=0) 2 0.319678D+01 0.504713 1.162145 Vib (V=0) 3 0.265461D+01 0.424000 0.976296 Vib (V=0) 4 0.194198D+01 0.288244 0.663707 Vib (V=0) 5 0.181894D+01 0.259818 0.598254 Vib (V=0) 6 0.150014D+01 0.176131 0.405557 Vib (V=0) 7 0.145328D+01 0.162350 0.373826 Vib (V=0) 8 0.133250D+01 0.124666 0.287055 Vib (V=0) 9 0.120600D+01 0.081346 0.187306 Vib (V=0) 10 0.116026D+01 0.064557 0.148648 Vib (V=0) 11 0.113404D+01 0.054629 0.125788 Vib (V=0) 12 0.112918D+01 0.052764 0.121494 Vib (V=0) 13 0.110579D+01 0.043671 0.100556 Vib (V=0) 14 0.107247D+01 0.030387 0.069969 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904658D+06 5.956484 13.715312 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001035 -0.000002487 0.000000352 2 6 0.000002161 -0.000000397 -0.000002005 3 6 -0.000005637 -0.000004934 0.000002544 4 6 -0.000005894 0.000005005 0.000002633 5 6 0.000002184 0.000000404 -0.000002036 6 6 -0.000001045 0.000002492 0.000000354 7 1 -0.000000483 0.000000347 -0.000000530 8 1 0.000000077 -0.000000034 0.000000038 9 1 0.000000049 -0.000000048 0.000000089 10 6 0.000008664 -0.000000311 0.000003966 11 6 0.000008982 0.000000291 0.000004069 12 1 0.000000049 0.000000053 0.000000094 13 1 0.000000076 0.000000033 0.000000043 14 1 -0.000000512 -0.000000400 -0.000000572 15 16 -0.000005250 0.000000025 -0.000005125 16 8 0.000000029 -0.000000012 -0.000001114 17 8 -0.000000861 -0.000000033 0.000000185 18 1 -0.000000790 -0.000000155 -0.000001529 19 1 -0.000000764 0.000000161 -0.000001455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008982 RMS 0.000002693 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005125 RMS 0.000001100 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 --- -0.04101 0.00609 0.00668 0.00731 0.00844 Eigenvalues --- 0.00852 0.01085 0.01490 0.01655 0.01704 Eigenvalues --- 0.01806 0.01998 0.02112 0.02234 0.02322 Eigenvalues --- 0.02566 0.02862 0.03017 0.03282 0.03590 Eigenvalues --- 0.03694 0.04569 0.06616 0.07902 0.10307 Eigenvalues --- 0.10514 0.10922 0.11043 0.11049 0.11630 Eigenvalues --- 0.14792 0.14917 0.15919 0.22737 0.23391 Eigenvalues --- 0.25951 0.26188 0.26916 0.27074 0.27523 Eigenvalues --- 0.27988 0.30574 0.35679 0.38932 0.42780 Eigenvalues --- 0.49749 0.52278 0.55779 0.59525 0.63731 Eigenvalues --- 0.70387 Eigenvectors required to have negative eigenvalues: R17 R14 D29 D22 D32 1 0.52912 0.52912 -0.29145 0.29145 -0.24289 D19 R21 R22 A29 R9 1 0.24289 0.11451 0.11451 -0.10810 -0.09881 Angle between quadratic step and forces= 115.00 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002009 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R2 2.73629 0.00000 0.00000 0.00000 0.00000 2.73629 R3 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R4 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R5 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R6 2.75871 0.00000 0.00000 -0.00001 -0.00001 2.75870 R7 2.59702 0.00000 0.00000 0.00001 0.00001 2.59703 R8 2.75391 0.00000 0.00000 0.00000 0.00000 2.75391 R9 2.59702 -0.00001 0.00000 0.00001 0.00001 2.59703 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R12 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R13 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R14 4.47494 0.00000 0.00000 -0.00010 -0.00010 4.47484 R15 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R16 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R17 4.47493 0.00000 0.00000 -0.00009 -0.00009 4.47484 R18 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R19 2.69084 0.00000 0.00000 0.00001 0.00001 2.69085 R20 2.69421 0.00000 0.00000 0.00001 0.00001 2.69421 R21 4.68529 0.00000 0.00000 -0.00003 -0.00003 4.68526 R22 4.68529 0.00000 0.00000 -0.00003 -0.00003 4.68526 A1 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A2 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A4 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A5 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A6 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A7 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A8 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A9 2.09116 0.00000 0.00000 -0.00001 -0.00001 2.09115 A10 2.05909 0.00000 0.00000 0.00000 0.00000 2.05910 A11 2.09116 0.00000 0.00000 -0.00001 -0.00001 2.09115 A12 2.11851 0.00000 0.00000 0.00000 0.00000 2.11851 A13 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A14 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 A15 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A16 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A17 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A18 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A19 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A20 1.59438 0.00000 0.00000 0.00002 0.00002 1.59440 A21 2.16690 0.00000 0.00000 0.00000 0.00000 2.16689 A22 1.97792 0.00000 0.00000 -0.00003 -0.00003 1.97789 A23 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A24 2.11521 0.00000 0.00000 0.00000 0.00000 2.11521 A25 1.59438 0.00000 0.00000 0.00002 0.00002 1.59440 A26 2.16690 0.00000 0.00000 0.00000 0.00000 2.16689 A27 1.97791 0.00000 0.00000 -0.00003 -0.00003 1.97789 A28 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 A29 1.27898 0.00000 0.00000 0.00002 0.00002 1.27900 A30 1.98241 0.00000 0.00000 0.00000 0.00000 1.98242 A31 1.86939 0.00000 0.00000 0.00002 0.00002 1.86940 A32 1.18660 0.00000 0.00000 0.00002 0.00002 1.18662 A33 1.98241 0.00000 0.00000 0.00000 0.00000 1.98242 A34 1.86939 0.00000 0.00000 0.00002 0.00002 1.86940 A35 1.18660 0.00000 0.00000 0.00002 0.00002 1.18662 A36 2.24422 0.00000 0.00000 -0.00003 -0.00003 2.24419 A37 2.43125 0.00000 0.00000 0.00001 0.00001 2.43125 A38 2.43125 0.00000 0.00000 0.00001 0.00001 2.43125 A39 1.47364 0.00000 0.00000 0.00002 0.00002 1.47366 A40 1.47364 0.00000 0.00000 0.00001 0.00001 1.47366 A41 0.91241 0.00000 0.00000 0.00002 0.00002 0.91243 D1 -0.02600 0.00000 0.00000 0.00000 0.00000 -0.02600 D2 3.13348 0.00000 0.00000 0.00000 0.00000 3.13348 D3 3.12068 0.00000 0.00000 0.00000 0.00000 3.12068 D4 -0.00302 0.00000 0.00000 0.00000 0.00000 -0.00302 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13670 D7 3.13669 0.00000 0.00000 0.00000 0.00000 3.13670 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.02534 0.00000 0.00000 0.00000 0.00000 0.02534 D10 2.98486 0.00000 0.00000 -0.00003 -0.00003 2.98483 D11 -3.13340 0.00000 0.00000 0.00000 0.00000 -3.13341 D12 -0.17388 0.00000 0.00000 -0.00003 -0.00003 -0.17392 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 2.96247 0.00000 0.00000 -0.00003 -0.00003 2.96244 D15 -2.96247 0.00000 0.00000 0.00003 0.00003 -2.96244 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.09461 0.00000 0.00000 -0.00001 -0.00001 -0.09463 D18 -2.16299 0.00000 0.00000 0.00001 0.00001 -2.16298 D19 2.68413 0.00000 0.00000 -0.00005 -0.00005 2.68408 D20 2.86162 0.00000 0.00000 -0.00005 -0.00005 2.86157 D21 0.79324 0.00000 0.00000 -0.00002 -0.00002 0.79322 D22 -0.64283 0.00000 0.00000 -0.00008 -0.00008 -0.64290 D23 -0.02534 0.00000 0.00000 0.00000 0.00000 -0.02534 D24 3.13340 0.00000 0.00000 0.00000 0.00000 3.13341 D25 -2.98486 0.00000 0.00000 0.00003 0.00003 -2.98483 D26 0.17388 0.00000 0.00000 0.00003 0.00003 0.17392 D27 -2.86162 0.00000 0.00000 0.00005 0.00005 -2.86157 D28 -0.79325 0.00000 0.00000 0.00002 0.00002 -0.79322 D29 0.64283 0.00000 0.00000 0.00007 0.00007 0.64290 D30 0.09461 0.00000 0.00000 0.00002 0.00002 0.09463 D31 2.16298 0.00000 0.00000 -0.00001 -0.00001 2.16298 D32 -2.68412 0.00000 0.00000 0.00004 0.00004 -2.68408 D33 0.02600 0.00000 0.00000 0.00000 0.00000 0.02600 D34 -3.12068 0.00000 0.00000 0.00000 0.00000 -3.12068 D35 -3.13348 0.00000 0.00000 0.00000 0.00000 -3.13348 D36 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D37 -0.87974 0.00000 0.00000 0.00001 0.00001 -0.87973 D38 1.02173 0.00000 0.00000 0.00002 0.00002 1.02176 D39 -2.68151 0.00000 0.00000 -0.00001 -0.00001 -2.68151 D40 -1.34681 0.00000 0.00000 0.00001 0.00001 -1.34680 D41 -3.06235 0.00000 0.00000 0.00002 0.00002 -3.06233 D42 -1.16087 0.00000 0.00000 0.00002 0.00002 -1.16084 D43 1.41908 0.00000 0.00000 0.00000 0.00000 1.41907 D44 2.75377 0.00000 0.00000 0.00001 0.00001 2.75379 D45 0.87974 0.00000 0.00000 -0.00001 -0.00001 0.87973 D46 -1.02174 0.00000 0.00000 -0.00002 -0.00002 -1.02176 D47 2.68151 0.00000 0.00000 0.00001 0.00001 2.68151 D48 1.34681 0.00000 0.00000 -0.00001 -0.00001 1.34680 D49 3.06235 0.00000 0.00000 -0.00002 -0.00002 3.06233 D50 1.16087 0.00000 0.00000 -0.00002 -0.00002 1.16084 D51 -1.41907 0.00000 0.00000 0.00000 0.00000 -1.41907 D52 -2.75377 0.00000 0.00000 -0.00001 -0.00001 -2.75379 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000103 0.001800 YES RMS Displacement 0.000020 0.001200 YES Predicted change in Energy= 5.900941D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3549 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0895 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0899 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4598 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4573 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3743 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0899 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0895 -DE/DX = 0.0 ! ! R13 R(7,10) 1.084 -DE/DX = 0.0 ! ! R14 R(10,15) 2.368 -DE/DX = 0.0 ! ! R15 R(10,19) 1.0859 -DE/DX = 0.0 ! ! R16 R(11,14) 1.084 -DE/DX = 0.0 ! ! R17 R(11,15) 2.368 -DE/DX = 0.0 ! ! R18 R(11,18) 1.0859 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4239 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4257 -DE/DX = 0.0 ! ! R21 R(15,18) 2.4793 -DE/DX = 0.0 ! ! R22 R(15,19) 2.4793 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.5942 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.6235 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.7816 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.4123 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.4376 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.1426 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.9774 -DE/DX = 0.0 ! ! A8 A(2,3,10) 121.3817 -DE/DX = 0.0 ! ! A9 A(4,3,10) 119.8145 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.9774 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.8144 -DE/DX = 0.0 ! ! A12 A(5,4,11) 121.3817 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.4123 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.1426 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.4376 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.5942 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.7816 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.6235 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.1927 -DE/DX = 0.0 ! ! A20 A(3,10,15) 91.3514 -DE/DX = 0.0 ! ! A21 A(3,10,19) 124.154 -DE/DX = 0.0 ! ! A22 A(7,10,15) 113.3262 -DE/DX = 0.0 ! ! A23 A(7,10,19) 111.7794 -DE/DX = 0.0 ! ! A24 A(4,11,14) 121.1927 -DE/DX = 0.0 ! ! A25 A(4,11,15) 91.3515 -DE/DX = 0.0 ! ! A26 A(4,11,18) 124.1539 -DE/DX = 0.0 ! ! A27 A(14,11,15) 113.3261 -DE/DX = 0.0 ! ! A28 A(14,11,18) 111.7794 -DE/DX = 0.0 ! ! A29 A(10,15,11) 73.28 -DE/DX = 0.0 ! ! A30 A(10,15,16) 113.5839 -DE/DX = 0.0 ! ! A31 A(10,15,17) 107.1081 -DE/DX = 0.0 ! ! A32 A(10,15,18) 67.9871 -DE/DX = 0.0 ! ! A33 A(11,15,16) 113.5839 -DE/DX = 0.0 ! ! A34 A(11,15,17) 107.1079 -DE/DX = 0.0 ! ! A35 A(11,15,19) 67.9872 -DE/DX = 0.0 ! ! A36 A(16,15,17) 128.5842 -DE/DX = 0.0 ! ! A37 A(16,15,18) 139.3001 -DE/DX = 0.0 ! ! A38 A(16,15,19) 139.3002 -DE/DX = 0.0 ! ! A39 A(17,15,18) 84.4335 -DE/DX = 0.0 ! ! A40 A(17,15,19) 84.4336 -DE/DX = 0.0 ! ! A41 A(18,15,19) 52.2774 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.4898 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.5353 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.8018 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.1731 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.7193 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7193 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.4521 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 171.02 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.5307 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -9.9628 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 169.7372 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -169.7372 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.0 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -5.421 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -123.93 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) 153.7892 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) 163.9586 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 45.4496 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) -36.8313 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -1.4521 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.5307 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -171.02 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 9.9628 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -163.9586 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) -45.4497 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 36.8315 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 5.4209 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) 123.9298 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -153.789 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4898 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -178.8018 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.5353 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.1731 -DE/DX = 0.0 ! ! D37 D(3,10,15,11) -50.4055 -DE/DX = 0.0 ! ! D38 D(3,10,15,16) 58.5411 -DE/DX = 0.0 ! ! D39 D(3,10,15,17) -153.639 -DE/DX = 0.0 ! ! D40 D(3,10,15,18) -77.1664 -DE/DX = 0.0 ! ! D41 D(7,10,15,11) -175.4595 -DE/DX = 0.0 ! ! D42 D(7,10,15,16) -66.5129 -DE/DX = 0.0 ! ! D43 D(7,10,15,17) 81.307 -DE/DX = 0.0 ! ! D44 D(7,10,15,18) 157.7797 -DE/DX = 0.0 ! ! D45 D(4,11,15,10) 50.4055 -DE/DX = 0.0 ! ! D46 D(4,11,15,16) -58.5411 -DE/DX = 0.0 ! ! D47 D(4,11,15,17) 153.6392 -DE/DX = 0.0 ! ! D48 D(4,11,15,19) 77.1664 -DE/DX = 0.0 ! ! D49 D(14,11,15,10) 175.4595 -DE/DX = 0.0 ! ! D50 D(14,11,15,16) 66.5128 -DE/DX = 0.0 ! ! D51 D(14,11,15,17) -81.3069 -DE/DX = 0.0 ! ! D52 D(14,11,15,19) -157.7797 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-290|Freq|RPM6|ZDO|C8H8O2S1|XS3015|25-Jan-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,2.8489317772,-0.7235188574,-0.4494036134|C,1 .7992426219,-1.41345474,0.0584600066|C,0.6551735241,-0.7301912497,0.64 83743734|C,0.6549663183,0.7296542298,0.6489461356|C,1.7988408557,1.413 7046678,0.0595671502|C,2.8487260087,0.7244651114,-0.4488366299|H,-0.60 18707859,-2.4660625255,0.7642622184|H,3.7145833098,-1.231064987,-0.873 8191873|H,1.7816572324,-2.5032043137,0.0582407773|C,-0.4849786832,-1.4 137739534,0.9968351438|C,-0.4853806792,1.4126395258,0.997942224|H,1.78 09456773,2.503449035,0.0602011976|H,3.7142331369,1.2325894969,-0.87285 46068|H,-0.6025713114,2.4650771207,0.7661948352|S,-1.814556741,-0.0002 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SOME PEOPLE MIGHT LOOK ON SUCH RELICS AS LIVING FOSSILS; OTHERS WOULD POINT OUT THAT EVEN A VERY OLD SPECIES MIGHT STILL BE FILLING A PARTICULAR ECOLOGICAL NICHE." -- ALAN KAY, SCI.AM. SEPTEMBER 1984 Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 12:26:07 2018.