Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11172. 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 23-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\TSLAB\exercise\3\DA ALT EXO TS PM6.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 -0.24768 -0.29412 0. C -0.76418 -0.9921 1.06453 C -1.1443 -2.41978 0.92381 C -0.44573 -3.16952 -0.15372 C 0.51325 -2.3862 -0.96146 C 0.41575 -1.02032 -1.03623 H -2.40351 -3.98686 1.64972 H -0.20264 0.7903 0.00207 H -1.09279 -0.48212 1.97139 C -2.07578 -2.95937 1.72324 C -0.67344 -4.4659 -0.41512 H 1.10173 -2.94721 -1.68906 H 0.93823 -0.46073 -1.81254 H -0.16584 -5.01233 -1.19655 S 1.91817 -2.36315 0.98422 O 2.34994 -3.71113 1.10789 O 1.04937 -1.52753 1.78717 H -1.37574 -5.07326 0.1365 H -2.57466 -2.41149 2.50963 Add virtual bond connecting atoms O17 and C2 Dist= 3.83D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3737 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4287 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0854 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4841 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0911 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.0243 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.487 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.3409 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4784 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3419 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3714 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0911 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.0903 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.081 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.0805 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0802 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.08 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4208 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4484 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.5784 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.4509 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.3382 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.7696 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3207 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 94.2541 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 116.8278 calculate D2E/DX2 analytically ! ! A8 A(3,2,17) 90.5076 calculate D2E/DX2 analytically ! ! A9 A(9,2,17) 95.5519 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 115.6844 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 120.5648 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 123.7444 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 115.6899 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 123.2655 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 121.0302 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.7555 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 116.2174 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 120.9374 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 119.9809 calculate D2E/DX2 analytically ! ! A20 A(1,6,13) 118.5576 calculate D2E/DX2 analytically ! ! A21 A(5,6,13) 121.0594 calculate D2E/DX2 analytically ! ! A22 A(3,10,7) 123.543 calculate D2E/DX2 analytically ! ! A23 A(3,10,19) 123.4092 calculate D2E/DX2 analytically ! ! A24 A(7,10,19) 113.0477 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 123.3573 calculate D2E/DX2 analytically ! ! A26 A(4,11,18) 123.651 calculate D2E/DX2 analytically ! ! A27 A(14,11,18) 112.9902 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 132.9516 calculate D2E/DX2 analytically ! ! A29 A(2,17,15) 119.4777 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -25.0579 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 167.2126 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,17) 68.0737 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) 164.1215 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) -3.6081 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,17) -102.747 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.7 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) -172.1004 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) 171.7188 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,13) -1.0816 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 24.6606 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) -154.4536 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) -167.0784 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) 13.8074 calculate D2E/DX2 analytically ! ! D15 D(17,2,3,4) -70.5958 calculate D2E/DX2 analytically ! ! D16 D(17,2,3,10) 110.29 calculate D2E/DX2 analytically ! ! D17 D(1,2,17,15) -62.6761 calculate D2E/DX2 analytically ! ! D18 D(3,2,17,15) 58.2331 calculate D2E/DX2 analytically ! ! D19 D(9,2,17,15) 175.2541 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -1.2873 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,11) -179.9215 calculate D2E/DX2 analytically ! ! D22 D(10,3,4,5) 177.7954 calculate D2E/DX2 analytically ! ! D23 D(10,3,4,11) -0.8387 calculate D2E/DX2 analytically ! ! D24 D(2,3,10,7) 178.7116 calculate D2E/DX2 analytically ! ! D25 D(2,3,10,19) -1.4427 calculate D2E/DX2 analytically ! ! D26 D(4,3,10,7) -0.3284 calculate D2E/DX2 analytically ! ! D27 D(4,3,10,19) 179.5173 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -22.0559 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) 174.23 calculate D2E/DX2 analytically ! ! D30 D(11,4,5,6) 156.6114 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,12) -7.1028 calculate D2E/DX2 analytically ! ! D32 D(3,4,11,14) -179.9103 calculate D2E/DX2 analytically ! ! D33 D(3,4,11,18) -0.3919 calculate D2E/DX2 analytically ! ! D34 D(5,4,11,14) 1.5261 calculate D2E/DX2 analytically ! ! D35 D(5,4,11,18) -178.9554 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,1) 23.2931 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,13) -164.0899 calculate D2E/DX2 analytically ! ! D38 D(12,5,6,1) -173.763 calculate D2E/DX2 analytically ! ! D39 D(12,5,6,13) -1.1461 calculate D2E/DX2 analytically ! ! D40 D(16,15,17,2) -110.0987 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.247678 -0.294118 0.000000 2 6 0 -0.764182 -0.992097 1.064532 3 6 0 -1.144297 -2.419785 0.923806 4 6 0 -0.445732 -3.169518 -0.153716 5 6 0 0.513254 -2.386204 -0.961459 6 6 0 0.415746 -1.020323 -1.036233 7 1 0 -2.403505 -3.986859 1.649722 8 1 0 -0.202641 0.790296 0.002072 9 1 0 -1.092794 -0.482117 1.971390 10 6 0 -2.075779 -2.959375 1.723243 11 6 0 -0.673439 -4.465900 -0.415121 12 1 0 1.101733 -2.947215 -1.689062 13 1 0 0.938232 -0.460726 -1.812541 14 1 0 -0.165840 -5.012327 -1.196548 15 16 0 1.918170 -2.363151 0.984222 16 8 0 2.349938 -3.711127 1.107892 17 8 0 1.049375 -1.527534 1.787174 18 1 0 -1.375741 -5.073264 0.136495 19 1 0 -2.574655 -2.411488 2.509627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373746 0.000000 3 C 2.485116 1.484111 0.000000 4 C 2.886309 2.515293 1.486992 0.000000 5 C 2.424922 2.771284 2.510543 1.478406 0.000000 6 C 1.428735 2.409614 2.869491 2.477906 1.371397 7 H 4.583177 3.463875 2.137353 2.784477 4.229403 8 H 1.085351 2.149668 3.470004 3.970326 3.395740 9 H 2.153124 1.091081 2.203325 3.486673 3.847927 10 C 3.662665 2.454459 1.340864 2.494832 3.773492 11 C 4.213949 3.776892 2.490185 1.341935 2.455985 12 H 3.422392 3.858290 3.485672 2.191199 1.091076 13 H 2.172429 3.384984 3.957579 3.464767 2.147653 14 H 4.868256 4.651102 3.489205 2.135833 2.722675 15 S 3.152854 3.013511 3.063586 2.744661 2.399999 16 O 4.432943 4.134338 3.729763 3.114605 3.067742 17 O 2.529358 2.024325 2.520657 2.949324 2.929116 18 H 4.912371 4.229797 2.777477 2.138548 3.463249 19 H 4.024463 2.716760 2.135608 3.492895 4.645886 6 7 8 9 10 6 C 0.000000 7 H 4.895188 0.000000 8 H 2.176883 5.511784 0.000000 9 H 3.407514 3.755616 2.507912 0.000000 10 C 4.193129 1.080987 4.531127 2.676685 0.000000 11 C 3.666620 2.736089 5.293704 4.662812 2.967958 12 H 2.147016 4.951266 4.304685 4.928647 4.662677 13 H 1.090319 5.965575 2.481827 4.294608 5.275346 14 H 4.037331 3.762975 5.925241 5.605165 4.048167 15 S 2.853542 4.664353 3.925135 3.684928 4.105273 16 O 3.946998 4.792163 5.291626 4.798389 4.531088 17 O 2.937750 4.241409 3.182211 2.390757 3.438145 18 H 4.583781 2.127541 5.981268 4.952326 2.734291 19 H 4.842619 1.802921 4.708047 2.491603 1.080489 11 12 13 14 15 11 C 0.000000 12 H 2.660933 0.000000 13 H 4.537806 2.494916 0.000000 14 H 1.080216 2.472650 4.723928 0.000000 15 S 3.618861 2.855547 3.521560 4.014597 0.000000 16 O 3.468438 3.156664 4.592053 3.651398 1.420830 17 O 4.056129 3.755323 3.756112 4.745854 1.448376 18 H 1.080000 3.740404 5.516223 1.801271 4.348931 19 H 4.048380 5.606409 5.901439 5.128595 4.744963 16 17 18 19 16 O 0.000000 17 O 2.630773 0.000000 18 H 4.084080 4.601970 0.000000 19 H 5.282569 3.799593 3.762207 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.538329 -2.041647 0.538063 2 6 0 -1.054833 -1.343668 -0.526469 3 6 0 -1.434949 0.084019 -0.385743 4 6 0 -0.736384 0.833753 0.691779 5 6 0 0.222602 0.050439 1.499522 6 6 0 0.125095 -1.315442 1.574296 7 1 0 -2.694158 1.651093 -1.111659 8 1 0 -0.493292 -3.126061 0.535991 9 1 0 -1.383445 -1.853649 -1.433327 10 6 0 -2.366431 0.623609 -1.185180 11 6 0 -0.964092 2.130135 0.953184 12 1 0 0.811081 0.611450 2.227125 13 1 0 0.647581 -1.875039 2.350604 14 1 0 -0.456493 2.676562 1.734611 15 16 0 1.627518 0.027387 -0.446159 16 8 0 2.059286 1.375363 -0.569829 17 8 0 0.758723 -0.808231 -1.249111 18 1 0 -1.666394 2.737498 0.401568 19 1 0 -2.865307 0.075722 -1.971564 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2942583 1.0807837 0.9241914 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.017294744140 -3.858154149710 1.016791776661 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.993346335318 -2.539165351836 -0.994882163032 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 -2.711660575626 0.158773707440 -0.728948563255 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 -1.391564560179 1.575564235271 1.307272918904 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 0.420656888981 0.095315965082 2.833685974659 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 0.236394421607 -2.485825122734 2.974988356520 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 -5.091219928053 3.120113523083 -2.100730998735 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 -0.932186395337 -5.907399593106 1.012876264114 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -2.614332665196 -3.502888113255 -2.708595424448 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 -4.471906827999 1.178450384715 -2.239665553751 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 -1.821869328855 4.025371020767 1.801256778671 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 1.532720644401 1.155473521225 4.208656378125 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 1.223750258427 -3.543309834733 4.441997871288 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -0.862646612937 5.057968754829 3.277939801513 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 3.075563384697 0.051753084036 -0.843118257300 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 3.891485721682 2.599058857534 -1.076820688154 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 1.433779349282 -1.527334801190 -2.360477635152 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 -3.149028193152 5.173122156102 0.758853608153 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 -5.414645461847 0.143093656556 -3.725715949034 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 348.5235079672 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.780232598584E-02 A.U. after 22 cycles NFock= 21 Conv=0.35D-08 -V/T= 1.0002 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=1.42D-02 Max=1.36D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.14D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.60D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.04D-04 Max=4.44D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.59D-05 Max=9.66D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.17D-05 Max=2.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.88D-06 Max=8.37D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.10D-06 Max=2.37D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.91D-07 Max=5.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=1.29D-07 Max=1.13D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.38D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.92D-09 Max=4.12D-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 -- -1.17255 -1.10812 -1.07970 -1.01428 -0.99058 Alpha occ. eigenvalues -- -0.90078 -0.84476 -0.77013 -0.74275 -0.71739 Alpha occ. eigenvalues -- -0.63223 -0.60639 -0.59798 -0.58244 -0.54369 Alpha occ. eigenvalues -- -0.53866 -0.52633 -0.52205 -0.50947 -0.48988 Alpha occ. eigenvalues -- -0.47346 -0.45273 -0.44118 -0.43348 -0.42691 Alpha occ. eigenvalues -- -0.40176 -0.37353 -0.34699 -0.31148 Alpha virt. eigenvalues -- -0.03079 -0.01265 0.02281 0.02985 0.04352 Alpha virt. eigenvalues -- 0.08710 0.10617 0.13674 0.13870 0.15267 Alpha virt. eigenvalues -- 0.16581 0.17870 0.19101 0.19703 0.20790 Alpha virt. eigenvalues -- 0.21252 0.21370 0.21599 0.21991 0.22404 Alpha virt. eigenvalues -- 0.22703 0.22781 0.23803 0.28768 0.29702 Alpha virt. eigenvalues -- 0.30181 0.30978 0.33826 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17255 -1.10812 -1.07970 -1.01428 -0.99058 1 1 C 1S 0.06268 -0.25747 -0.19405 0.33750 0.19176 2 1PX 0.00948 -0.01050 0.00771 0.04763 -0.06562 3 1PY 0.03553 -0.10276 -0.07456 0.05920 0.02086 4 1PZ -0.00318 0.01631 -0.00057 0.04785 -0.11689 5 2 C 1S 0.06639 -0.27258 -0.20885 0.08657 0.38453 6 1PX 0.02261 -0.03953 0.01383 0.07983 -0.03351 7 1PY 0.02416 -0.04411 -0.03641 -0.12348 0.02210 8 1PZ 0.02189 -0.07191 -0.06445 0.10211 0.00301 9 3 C 1S 0.07843 -0.26645 -0.27134 -0.33468 0.27788 10 1PX 0.03293 -0.04362 -0.01210 0.08480 -0.09172 11 1PY -0.00465 0.03386 0.00062 -0.14505 -0.12385 12 1PZ 0.01563 -0.03345 -0.03544 0.04823 -0.14576 13 4 C 1S 0.10338 -0.24346 -0.28457 -0.28098 -0.33589 14 1PX 0.02821 -0.00214 0.00542 0.09999 -0.08309 15 1PY -0.02658 0.06584 0.03054 -0.13071 -0.11667 16 1PZ -0.01102 0.01554 0.00596 0.07410 -0.14071 17 5 C 1S 0.11339 -0.23862 -0.23516 0.16341 -0.34667 18 1PX 0.00006 0.05668 0.05695 0.03345 0.03628 19 1PY -0.00857 0.06138 0.02236 -0.17920 -0.05502 20 1PZ -0.04723 0.05151 0.03642 0.03094 0.00286 21 6 C 1S 0.08078 -0.25933 -0.21098 0.39019 -0.12416 22 1PX -0.00109 0.03322 0.03353 -0.01909 -0.03934 23 1PY 0.02971 -0.04851 -0.04898 -0.00066 -0.12355 24 1PZ -0.03073 0.07690 0.04583 -0.06079 -0.05236 25 7 H 1S 0.00759 -0.03784 -0.05419 -0.15459 0.07967 26 8 H 1S 0.01464 -0.07390 -0.05596 0.12688 0.07693 27 9 H 1S 0.01574 -0.08482 -0.06554 0.01195 0.17543 28 10 C 1S 0.02208 -0.11356 -0.14592 -0.35893 0.28321 29 1PX 0.01498 -0.04906 -0.05140 -0.08212 0.05544 30 1PY -0.00541 0.02954 0.02681 0.01777 -0.08567 31 1PZ 0.01025 -0.04162 -0.05040 -0.07986 0.02707 32 11 C 1S 0.03597 -0.09670 -0.15292 -0.30430 -0.34404 33 1PX 0.01000 -0.00711 -0.01081 0.00924 -0.04938 34 1PY -0.02469 0.06136 0.07845 0.09031 0.10683 35 1PZ -0.00656 0.01360 0.01728 0.04908 -0.01326 36 12 H 1S 0.03802 -0.06584 -0.08069 0.04641 -0.16374 37 13 H 1S 0.02131 -0.07620 -0.06387 0.15250 -0.05335 38 14 H 1S 0.01262 -0.03015 -0.05189 -0.09994 -0.15036 39 15 S 1S 0.62118 0.06648 0.09826 0.00440 -0.00994 40 1PX -0.08469 0.19072 -0.14949 0.01890 0.02825 41 1PY 0.12880 0.29168 -0.26375 0.01655 0.02443 42 1PZ -0.14101 0.02096 -0.15727 0.04403 -0.03658 43 1D 0 -0.03886 -0.02443 0.01409 -0.00217 -0.00829 44 1D+1 0.02790 -0.01731 0.03853 -0.00760 0.00187 45 1D-1 0.02420 -0.02293 0.03935 -0.00695 -0.00455 46 1D+2 -0.04719 -0.04210 0.02105 -0.00378 -0.00576 47 1D-2 0.07388 0.00842 0.01946 0.00014 0.00603 48 16 O 1S 0.46240 0.46509 -0.31761 0.04289 0.07846 49 1PX -0.09998 -0.03583 0.01889 0.00073 0.00255 50 1PY -0.24461 -0.15426 0.07265 -0.01097 -0.01701 51 1PZ 0.00387 0.01603 -0.03293 0.00807 -0.00972 52 17 O 1S 0.40129 -0.34329 0.53002 -0.07313 0.02007 53 1PX 0.12149 -0.01170 0.13635 -0.02015 -0.04719 54 1PY 0.15796 -0.03069 0.09834 -0.02903 -0.01475 55 1PZ 0.12374 -0.09182 0.08115 0.01024 0.00257 56 18 H 1S 0.01050 -0.03378 -0.05550 -0.13822 -0.10820 57 19 H 1S 0.00613 -0.03820 -0.04832 -0.12488 0.13167 6 7 8 9 10 O O O O O Eigenvalues -- -0.90078 -0.84476 -0.77013 -0.74275 -0.71739 1 1 C 1S -0.26994 0.30704 -0.09640 0.11317 -0.23510 2 1PX 0.09655 0.10193 -0.08995 -0.04241 0.02672 3 1PY 0.01933 -0.09023 -0.00459 -0.05198 0.13037 4 1PZ 0.18746 0.16357 -0.19285 -0.06597 0.06620 5 2 C 1S -0.31950 -0.19060 0.26313 0.00354 0.13895 6 1PX -0.05795 0.04576 -0.04661 -0.01572 -0.11373 7 1PY 0.14038 -0.14292 -0.12714 -0.10867 0.21458 8 1PZ -0.07083 0.05916 -0.15638 0.07321 -0.10905 9 3 C 1S 0.12699 -0.15396 -0.23090 -0.09024 0.18709 10 1PX -0.14132 -0.16158 -0.12157 -0.03902 0.03170 11 1PY 0.10959 0.15727 -0.17749 0.02433 -0.18191 12 1PZ -0.11629 -0.09583 -0.21919 -0.01915 -0.05491 13 4 C 1S -0.14277 -0.14044 -0.22282 -0.00548 -0.20040 14 1PX 0.03083 -0.10806 0.15872 0.08162 -0.12412 15 1PY -0.16896 0.25120 0.13368 0.00061 0.08036 16 1PZ -0.02247 -0.00158 0.23025 0.03670 -0.11210 17 5 C 1S 0.27169 -0.23893 0.27583 0.03359 -0.13634 18 1PX 0.05775 0.04532 0.12741 0.04472 0.10427 19 1PY -0.16434 -0.12017 0.05842 0.10134 -0.23513 20 1PZ 0.06814 0.06614 0.16040 -0.07042 0.08112 21 6 C 1S 0.28693 0.27884 -0.07005 -0.13809 0.20567 22 1PX 0.08495 -0.01749 0.08521 -0.01534 0.10975 23 1PY 0.14264 -0.23917 0.19028 -0.00073 0.00863 24 1PZ 0.10039 -0.01795 0.09163 -0.08200 0.13052 25 7 H 1S 0.15433 0.18120 0.08124 0.07497 -0.19857 26 8 H 1S -0.13041 0.19227 -0.04314 0.08098 -0.18666 27 9 H 1S -0.13675 -0.08051 0.24303 -0.00475 0.07650 28 10 C 1S 0.36980 0.26887 0.17450 0.10477 -0.22912 29 1PX 0.01927 -0.05609 -0.11203 -0.06032 0.14167 30 1PY -0.01472 0.07655 -0.03926 0.03216 -0.13759 31 1PZ 0.01416 -0.02471 -0.14394 -0.04794 0.09233 32 11 C 1S -0.32384 0.31805 0.18225 -0.03508 0.24281 33 1PX -0.01522 -0.04996 0.05213 0.02926 -0.07344 34 1PY 0.03479 0.07977 0.13442 -0.00698 0.20928 35 1PZ -0.00061 -0.01841 0.11128 0.01130 -0.00139 36 12 H 1S 0.11624 -0.10147 0.24794 0.03419 -0.06859 37 13 H 1S 0.14974 0.18496 -0.02705 -0.10293 0.18159 38 14 H 1S -0.14298 0.14882 0.18679 -0.00655 0.15987 39 15 S 1S 0.03516 -0.00821 -0.04313 0.48677 0.17579 40 1PX -0.00674 0.04226 0.00321 0.00048 0.02004 41 1PY -0.01724 -0.02043 0.00749 -0.04993 -0.01575 42 1PZ 0.02677 -0.05531 0.03677 0.06540 -0.00134 43 1D 0 0.00684 -0.00062 0.00046 0.00727 0.00064 44 1D+1 -0.00082 0.00673 -0.00323 -0.00393 0.00168 45 1D-1 0.00187 0.00497 -0.00148 0.00273 -0.00524 46 1D+2 0.00241 -0.00864 -0.00200 0.00816 0.00388 47 1D-2 -0.00173 0.00751 0.00024 -0.01023 -0.00020 48 16 O 1S -0.04236 0.03282 0.04867 -0.47724 -0.16332 49 1PX 0.00049 0.01520 0.00657 -0.07859 -0.02056 50 1PY -0.00301 -0.00424 0.02079 -0.23380 -0.10153 51 1PZ 0.00628 -0.01585 0.01536 0.04067 0.00071 52 17 O 1S -0.03910 0.03895 0.09701 -0.47687 -0.16875 53 1PX 0.04795 0.06968 -0.06802 0.18832 0.03199 54 1PY 0.02842 -0.00610 -0.05652 0.14619 0.07390 55 1PZ -0.00609 -0.02039 -0.02119 0.16835 0.05583 56 18 H 1S -0.12678 0.20250 0.08394 -0.02939 0.20496 57 19 H 1S 0.16323 0.12719 0.18550 0.07731 -0.14948 11 12 13 14 15 O O O O O Eigenvalues -- -0.63223 -0.60639 -0.59798 -0.58244 -0.54369 1 1 C 1S -0.04451 -0.02664 0.18949 -0.01344 -0.01824 2 1PX -0.00395 -0.10463 -0.05788 -0.21405 -0.04861 3 1PY 0.36982 -0.04821 -0.14242 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0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.68114 52 17 O 1S 0.00000 1.88506 53 1PX 0.00000 0.00000 1.51999 54 1PY 0.00000 0.00000 0.00000 1.55802 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.64301 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.84058 57 19 H 1S 0.00000 0.84259 Gross orbital populations: 1 1 1 C 1S 1.10337 2 1PX 1.10522 3 1PY 1.07954 4 1PZ 1.01407 5 2 C 1S 1.12365 6 1PX 0.85555 7 1PY 0.96350 8 1PZ 0.99480 9 3 C 1S 1.09740 10 1PX 0.97115 11 1PY 0.96454 12 1PZ 0.96627 13 4 C 1S 1.08586 14 1PX 0.95457 15 1PY 0.95153 16 1PZ 0.95342 17 5 C 1S 1.11884 18 1PX 1.07667 19 1PY 1.01730 20 1PZ 1.09168 21 6 C 1S 1.10875 22 1PX 0.95619 23 1PY 0.98323 24 1PZ 0.98371 25 7 H 1S 0.84019 26 8 H 1S 0.83729 27 9 H 1S 0.85429 28 10 C 1S 1.12356 29 1PX 1.03118 30 1PY 1.12555 31 1PZ 1.05087 32 11 C 1S 1.12276 33 1PX 1.09112 34 1PY 1.03429 35 1PZ 1.10233 36 12 H 1S 0.83467 37 13 H 1S 0.86148 38 14 H 1S 0.83960 39 15 S 1S 1.88841 40 1PX 0.79197 41 1PY 0.80015 42 1PZ 0.86665 43 1D 0 0.06734 44 1D+1 0.04149 45 1D-1 0.09337 46 1D+2 0.10736 47 1D-2 0.18028 48 16 O 1S 1.87355 49 1PX 1.56874 50 1PY 1.48034 51 1PZ 1.68114 52 17 O 1S 1.88506 53 1PX 1.51999 54 1PY 1.55802 55 1PZ 1.64301 56 18 H 1S 0.84058 57 19 H 1S 0.84259 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.302189 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937502 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.999356 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.945365 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.304481 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.031870 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 0.840194 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.837288 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854287 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.331165 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.350501 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834668 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 0.861479 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839598 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.837015 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.603778 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.606087 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840584 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 0.842594 Mulliken charges: 1 1 C -0.302189 2 C 0.062498 3 C 0.000644 4 C 0.054635 5 C -0.304481 6 C -0.031870 7 H 0.159806 8 H 0.162712 9 H 0.145713 10 C -0.331165 11 C -0.350501 12 H 0.165332 13 H 0.138521 14 H 0.160402 15 S 1.162985 16 O -0.603778 17 O -0.606087 18 H 0.159416 19 H 0.157406 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.139477 2 C 0.208211 3 C 0.000644 4 C 0.054635 5 C -0.139149 6 C 0.106651 10 C -0.013953 11 C -0.030683 15 S 1.162985 16 O -0.603778 17 O -0.606087 APT charges: 1 1 C -0.302189 2 C 0.062498 3 C 0.000644 4 C 0.054635 5 C -0.304481 6 C -0.031870 7 H 0.159806 8 H 0.162712 9 H 0.145713 10 C -0.331165 11 C -0.350501 12 H 0.165332 13 H 0.138521 14 H 0.160402 15 S 1.162985 16 O -0.603778 17 O -0.606087 18 H 0.159416 19 H 0.157406 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.139477 2 C 0.208211 3 C 0.000644 4 C 0.054635 5 C -0.139149 6 C 0.106651 10 C -0.013953 11 C -0.030683 15 S 1.162985 16 O -0.603778 17 O -0.606087 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5533 Y= -0.8972 Z= 1.5054 Tot= 1.8377 N-N= 3.485235079672D+02 E-N=-6.253841826890D+02 KE=-3.454387274739D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.172548 -0.922363 2 O -1.108118 -1.004673 3 O -1.079700 -0.966054 4 O -1.014277 -1.023995 5 O -0.990581 -1.005364 6 O -0.900778 -0.911887 7 O -0.844757 -0.860890 8 O -0.770128 -0.776315 9 O -0.742752 -0.630484 10 O -0.717393 -0.718236 11 O -0.632231 -0.629449 12 O -0.606386 -0.580883 13 O -0.597982 -0.612784 14 O -0.582443 -0.483211 15 O -0.543694 -0.393850 16 O -0.538665 -0.440484 17 O -0.526332 -0.517370 18 O -0.522052 -0.455273 19 O -0.509467 -0.530416 20 O -0.489876 -0.485617 21 O -0.473455 -0.394114 22 O -0.452734 -0.439487 23 O -0.441176 -0.376761 24 O -0.433476 -0.347570 25 O -0.426909 -0.389483 26 O -0.401764 -0.394546 27 O -0.373531 -0.362511 28 O -0.346994 -0.272875 29 O -0.311477 -0.344991 30 V -0.030794 -0.286365 31 V -0.012651 -0.171428 32 V 0.022809 -0.104850 33 V 0.029851 -0.275572 34 V 0.043524 -0.252919 35 V 0.087102 -0.229242 36 V 0.106167 -0.043735 37 V 0.136739 -0.221230 38 V 0.138697 -0.223464 39 V 0.152674 -0.240588 40 V 0.165814 -0.188084 41 V 0.178698 -0.210547 42 V 0.191007 -0.241961 43 V 0.197034 -0.216942 44 V 0.207897 -0.197887 45 V 0.212518 -0.243100 46 V 0.213702 -0.221080 47 V 0.215995 -0.231460 48 V 0.219906 -0.231843 49 V 0.224038 -0.241240 50 V 0.227032 -0.237050 51 V 0.227810 -0.241186 52 V 0.238031 -0.250017 53 V 0.287677 -0.064213 54 V 0.297017 -0.127106 55 V 0.301812 -0.103061 56 V 0.309783 -0.108202 57 V 0.338263 -0.047430 Total kinetic energy from orbitals=-3.454387274739D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 65.986 17.432 121.227 23.905 4.988 70.774 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 -0.000069049 0.000088684 0.000058346 2 6 -0.008966970 0.002684379 -0.003542013 3 6 0.000045613 -0.000024058 -0.000013740 4 6 -0.000042211 0.000002857 0.000033291 5 6 -0.003738090 -0.000035173 -0.005229929 6 6 0.000078485 -0.000096320 -0.000110142 7 1 0.000003943 0.000001514 0.000007498 8 1 0.000019737 -0.000005795 -0.000033677 9 1 -0.000013445 0.000010740 0.000026960 10 6 -0.000009898 -0.000031112 0.000015245 11 6 0.000015522 0.000011171 -0.000035030 12 1 -0.000003398 -0.000001363 0.000006330 13 1 -0.000024151 0.000009045 0.000039327 14 1 0.000004505 -0.000004282 0.000009275 15 16 0.003791708 0.000122180 0.005129644 16 8 0.000003155 -0.000076952 0.000021483 17 8 0.008924206 -0.002659445 0.003618170 18 1 -0.000001660 -0.000004869 0.000007680 19 1 -0.000018002 0.000008800 -0.000008719 ------------------------------------------------------------------- Cartesian Forces: Max 0.008966970 RMS 0.002224504 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017375522 RMS 0.003057467 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02057 0.00171 0.00681 0.01047 0.01184 Eigenvalues --- 0.01684 0.01819 0.01931 0.01991 0.02090 Eigenvalues --- 0.02336 0.02857 0.03466 0.04015 0.04440 Eigenvalues --- 0.04538 0.06576 0.07838 0.08075 0.08539 Eigenvalues --- 0.08596 0.10177 0.10472 0.10684 0.10805 Eigenvalues --- 0.10932 0.13709 0.14433 0.14891 0.15641 Eigenvalues --- 0.17935 0.18914 0.26028 0.26385 0.26849 Eigenvalues --- 0.26901 0.27287 0.27932 0.27991 0.28055 Eigenvalues --- 0.31377 0.36969 0.37464 0.39302 0.45928 Eigenvalues --- 0.50337 0.57901 0.61011 0.72829 0.75604 Eigenvalues --- 0.77278 Eigenvectors required to have negative eigenvalues: R6 D28 D36 D1 D11 1 0.76419 0.22058 -0.21546 0.20680 -0.18543 D37 D30 D4 D12 R19 1 -0.18503 0.18396 0.16823 -0.15382 -0.12857 RFO step: Lambda0=6.153763320D-03 Lambda=-2.06209871D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.901 Iteration 1 RMS(Cart)= 0.05308660 RMS(Int)= 0.00804132 Iteration 2 RMS(Cart)= 0.01160175 RMS(Int)= 0.00079335 Iteration 3 RMS(Cart)= 0.00002464 RMS(Int)= 0.00079321 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00079321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59600 0.00106 0.00000 0.03584 0.03580 2.63181 R2 2.69992 0.00096 0.00000 -0.03553 -0.03549 2.66442 R3 2.05102 -0.00001 0.00000 -0.00197 -0.00197 2.04905 R4 2.80456 0.00067 0.00000 0.00902 0.00900 2.81357 R5 2.06184 0.00003 0.00000 0.00028 0.00028 2.06213 R6 3.82542 0.01522 0.00000 -0.26910 -0.26910 3.55632 R7 2.81001 0.00120 0.00000 0.00003 0.00000 2.81001 R8 2.53387 0.00003 0.00000 -0.00194 -0.00194 2.53192 R9 2.79378 0.00049 0.00000 0.00175 0.00174 2.79553 R10 2.53589 0.00000 0.00000 -0.00130 -0.00130 2.53459 R11 2.59156 -0.00016 0.00000 0.02831 0.02837 2.61994 R12 2.06183 -0.00001 0.00000 -0.00162 -0.00162 2.06021 R13 2.06040 -0.00003 0.00000 0.00042 0.00042 2.06083 R14 2.04277 0.00000 0.00000 0.00121 0.00121 2.04397 R15 2.04183 0.00001 0.00000 0.00023 0.00023 2.04206 R16 2.04131 0.00000 0.00000 -0.00046 -0.00046 2.04085 R17 2.04090 0.00001 0.00000 -0.00091 -0.00091 2.03999 R18 2.68498 0.00008 0.00000 0.01001 0.01001 2.69499 R19 2.73703 -0.00061 0.00000 0.04112 0.04112 2.77816 A1 2.06958 0.00158 0.00000 -0.01208 -0.01393 2.05565 A2 2.11972 -0.00096 0.00000 -0.01014 -0.00929 2.11043 A3 2.08284 -0.00037 0.00000 0.01948 0.02027 2.10312 A4 2.10783 -0.00236 0.00000 -0.02813 -0.03185 2.07597 A5 2.11745 0.00072 0.00000 -0.00237 -0.00332 2.11412 A6 1.64505 0.00456 0.00000 0.03783 0.03894 1.68399 A7 2.03903 0.00119 0.00000 0.00961 0.00830 2.04733 A8 1.57966 0.00367 0.00000 0.06783 0.06873 1.64838 A9 1.66769 -0.00623 0.00000 -0.00551 -0.00596 1.66174 A10 2.01907 0.00091 0.00000 -0.00917 -0.01082 2.00826 A11 2.10425 -0.00041 0.00000 0.00189 0.00272 2.10697 A12 2.15975 -0.00052 0.00000 0.00732 0.00813 2.16788 A13 2.01917 0.00063 0.00000 -0.00968 -0.01132 2.00785 A14 2.15139 -0.00029 0.00000 0.00201 0.00282 2.15421 A15 2.11238 -0.00037 0.00000 0.00776 0.00858 2.12095 A16 2.10758 -0.00081 0.00000 -0.02258 -0.02598 2.08160 A17 2.02838 0.00045 0.00000 0.00159 0.00033 2.02871 A18 2.11076 0.00054 0.00000 -0.00715 -0.00824 2.10251 A19 2.09406 0.00029 0.00000 -0.00519 -0.00690 2.08716 A20 2.06922 -0.00016 0.00000 0.01417 0.01500 2.08422 A21 2.11289 0.00001 0.00000 -0.01015 -0.00933 2.10356 A22 2.15623 0.00000 0.00000 -0.00258 -0.00258 2.15366 A23 2.15390 0.00000 0.00000 0.00201 0.00201 2.15591 A24 1.97305 0.00000 0.00000 0.00057 0.00057 1.97362 A25 2.15299 0.00001 0.00000 -0.00122 -0.00122 2.15177 A26 2.15812 0.00000 0.00000 0.00069 0.00069 2.15881 A27 1.97205 0.00000 0.00000 0.00051 0.00051 1.97256 A28 2.32044 -0.00006 0.00000 -0.03920 -0.03920 2.28124 A29 2.08528 0.01738 0.00000 0.02708 0.02708 2.11236 D1 -0.43734 -0.00017 0.00000 -0.13010 -0.12936 -0.56670 D2 2.91841 0.00222 0.00000 -0.01428 -0.01457 2.90384 D3 1.18811 0.00660 0.00000 -0.03112 -0.03141 1.15670 D4 2.86446 -0.00190 0.00000 -0.11212 -0.11150 2.75296 D5 -0.06297 0.00049 0.00000 0.00371 0.00329 -0.05968 D6 -1.79327 0.00488 0.00000 -0.01314 -0.01355 -1.80683 D7 0.01222 0.00084 0.00000 0.01929 0.01929 0.03151 D8 -3.00372 -0.00044 0.00000 0.03042 0.03053 -2.97318 D9 2.99706 0.00246 0.00000 -0.00102 -0.00124 2.99581 D10 -0.01888 0.00118 0.00000 0.01011 0.01000 -0.00888 D11 0.43041 0.00026 0.00000 0.11179 0.11092 0.54133 D12 -2.69572 0.00145 0.00000 0.10917 0.10844 -2.58728 D13 -2.91607 -0.00206 0.00000 -0.00017 -0.00065 -2.91672 D14 0.24098 -0.00086 0.00000 -0.00280 -0.00313 0.23786 D15 -1.23213 -0.00711 0.00000 0.02888 0.02933 -1.20279 D16 1.92492 -0.00591 0.00000 0.02625 0.02686 1.95178 D17 -1.09390 0.00032 0.00000 -0.04882 -0.04938 -1.14329 D18 1.01636 -0.00146 0.00000 -0.06875 -0.06827 0.94809 D19 3.05876 -0.00021 0.00000 -0.05170 -0.05161 3.00715 D20 -0.02247 -0.00124 0.00000 0.00988 0.00979 -0.01268 D21 -3.14022 -0.00007 0.00000 0.00541 0.00552 -3.13470 D22 3.10312 -0.00248 0.00000 0.01253 0.01230 3.11542 D23 -0.01464 -0.00131 0.00000 0.00807 0.00803 -0.00661 D24 3.11911 -0.00064 0.00000 0.00108 0.00100 3.12011 D25 -0.02518 -0.00063 0.00000 0.00292 0.00285 -0.02233 D26 -0.00573 0.00065 0.00000 -0.00161 -0.00153 -0.00726 D27 3.13317 0.00066 0.00000 0.00024 0.00031 3.13348 D28 -0.38495 0.00146 0.00000 -0.11789 -0.11746 -0.50240 D29 3.04089 0.00073 0.00000 -0.00990 -0.00973 3.03116 D30 2.73338 0.00033 0.00000 -0.11361 -0.11335 2.62003 D31 -0.12397 -0.00041 0.00000 -0.00562 -0.00563 -0.12959 D32 -3.14003 -0.00060 0.00000 0.00005 -0.00004 -3.14007 D33 -0.00684 -0.00061 0.00000 -0.00134 -0.00143 -0.00827 D34 0.02664 0.00062 0.00000 -0.00441 -0.00431 0.02232 D35 -3.12336 0.00060 0.00000 -0.00580 -0.00570 -3.12907 D36 0.40654 -0.00130 0.00000 0.10820 0.10776 0.51430 D37 -2.86391 -0.00001 0.00000 0.09857 0.09817 -2.76574 D38 -3.03274 -0.00056 0.00000 -0.00365 -0.00339 -3.03612 D39 -0.02000 0.00074 0.00000 -0.01327 -0.01297 -0.03297 D40 -1.92158 0.00002 0.00000 0.10848 0.10848 -1.81310 Item Value Threshold Converged? Maximum Force 0.017376 0.000450 NO RMS Force 0.003057 0.000300 NO Maximum Displacement 0.174613 0.001800 NO RMS Displacement 0.055513 0.001200 NO Predicted change in Energy= 2.569971D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.262094 -0.308607 -0.016114 2 6 0 -0.686499 -1.018635 1.104303 3 6 0 -1.114410 -2.435215 0.940167 4 6 0 -0.425293 -3.179491 -0.147177 5 6 0 0.568556 -2.394064 -0.911233 6 6 0 0.398673 -1.023757 -1.035876 7 1 0 -2.422911 -3.974826 1.631403 8 1 0 -0.285619 0.775350 -0.030635 9 1 0 -1.000393 -0.503052 2.013385 10 6 0 -2.065740 -2.958212 1.725407 11 6 0 -0.686100 -4.460786 -0.445860 12 1 0 1.161383 -2.946184 -1.640818 13 1 0 0.880847 -0.477368 -1.847201 14 1 0 -0.183223 -4.999598 -1.235248 15 16 0 1.917193 -2.345078 0.975503 16 8 0 2.262042 -3.714136 1.176982 17 8 0 1.029436 -1.457373 1.740466 18 1 0 -1.411337 -5.062709 0.080522 19 1 0 -2.554346 -2.409085 2.517519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392693 0.000000 3 C 2.482615 1.488875 0.000000 4 C 2.878504 2.510723 1.486992 0.000000 5 C 2.416681 2.743966 2.502348 1.479328 0.000000 6 C 1.409952 2.399581 2.861184 2.473033 1.386412 7 H 4.563399 3.468722 2.135506 2.790410 4.232338 8 H 1.084310 2.160364 3.455008 3.959023 3.398567 9 H 2.168354 1.091231 2.213154 3.487419 3.819805 10 C 3.647800 2.459682 1.339835 2.499320 3.769568 11 C 4.195837 3.775104 2.491476 1.341248 2.462128 12 H 3.409217 3.829596 3.478765 2.191560 1.090218 13 H 2.165104 3.385398 3.947612 3.449284 2.155757 14 H 4.847463 4.644873 3.489354 2.134311 2.731110 15 S 3.143216 2.924936 3.033148 2.728349 2.319696 16 O 4.403676 3.995610 3.618307 3.043190 2.995183 17 O 2.464404 1.881922 2.488520 2.940259 2.849791 18 H 4.891992 4.234154 2.780446 2.137906 3.467740 19 H 4.010701 2.723855 2.135917 3.496712 4.637788 6 7 8 9 10 6 C 0.000000 7 H 4.876938 0.000000 8 H 2.171532 5.467592 0.000000 9 H 3.395071 3.771298 2.514603 0.000000 10 C 4.176138 1.081625 4.493551 2.691785 0.000000 11 C 3.652125 2.750944 5.267819 4.670152 2.979183 12 H 2.154856 4.961119 4.305383 4.898507 4.663254 13 H 1.090542 5.936980 2.495969 4.294630 5.253617 14 H 4.023141 3.779424 5.900136 5.607165 4.059138 15 S 2.845599 4.682178 3.949907 3.603132 4.099029 16 O 3.950572 4.714154 5.301358 4.653398 4.427402 17 O 2.879924 4.274128 3.138666 2.259517 3.439893 18 H 4.564604 2.147558 5.946641 4.969438 2.750054 19 H 4.823491 1.803891 4.666995 2.510356 1.080610 11 12 13 14 15 11 C 0.000000 12 H 2.671168 0.000000 13 H 4.504076 2.493260 0.000000 14 H 1.079971 2.487763 4.685861 0.000000 15 S 3.643299 2.788854 3.539775 4.042974 0.000000 16 O 3.447121 3.121089 4.640048 3.667504 1.426126 17 O 4.091892 3.696898 3.722076 4.782549 1.470137 18 H 1.079518 3.749877 5.476822 1.800971 4.389262 19 H 4.059733 5.602400 5.880720 5.139673 4.730388 16 17 18 19 16 O 0.000000 17 O 2.632454 0.000000 18 H 4.063814 4.659532 0.000000 19 H 5.166991 3.788544 3.779834 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.389302 -2.056413 0.572988 2 6 0 -0.864501 -1.392151 -0.555080 3 6 0 -1.406659 -0.013688 -0.404578 4 6 0 -0.785397 0.792724 0.679340 5 6 0 0.265189 0.096659 1.454049 6 6 0 0.206390 -1.281871 1.589453 7 1 0 -2.832366 1.409107 -1.114085 8 1 0 -0.324919 -3.138555 0.596483 9 1 0 -1.131181 -1.938763 -1.461106 10 6 0 -2.393485 0.424101 -1.198098 11 6 0 -1.150680 2.050986 0.966206 12 1 0 0.807780 0.700878 2.181434 13 1 0 0.727382 -1.780828 2.407312 14 1 0 -0.696950 2.635123 1.753131 15 16 0 1.622403 0.142142 -0.426614 16 8 0 1.856061 1.533007 -0.638116 17 8 0 0.813241 -0.820756 -1.187788 18 1 0 -1.919803 2.587854 0.431809 19 1 0 -2.832141 -0.169180 -1.987601 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954494 1.1058399 0.9402517 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 349.9033647196 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: "H:\TSLAB\exercise\3\DA ALT EXO TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999155 0.007106 0.000629 -0.040482 Ang= 4.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.955244208910E-02 A.U. after 17 cycles NFock= 16 Conv=0.46D-08 -V/T= 1.0003 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 0.003647220 0.001872679 -0.005307066 2 6 0.000456363 -0.002901614 0.003786610 3 6 -0.000892222 -0.001016048 0.000612812 4 6 -0.000498310 -0.000375302 0.000007698 5 6 0.001689718 -0.004140521 0.001151365 6 6 -0.000909868 0.005277522 0.001813570 7 1 0.000038023 -0.000015350 0.000026143 8 1 -0.000290647 0.000025481 -0.000345257 9 1 -0.000785179 0.000423073 0.000205099 10 6 0.000150831 0.000032046 -0.000187929 11 6 0.000023182 0.000105205 0.000157715 12 1 -0.000018163 -0.000060079 -0.000208219 13 1 -0.000356497 0.000007792 -0.000108400 14 1 -0.000016317 0.000021638 0.000002046 15 16 0.001510163 -0.001972043 -0.004663538 16 8 0.000113949 -0.000574078 -0.000083185 17 8 -0.003915663 0.003304616 0.003115370 18 1 0.000058373 -0.000017368 0.000040545 19 1 -0.000004956 0.000002349 -0.000015377 ------------------------------------------------------------------- Cartesian Forces: Max 0.005307066 RMS 0.001822787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007092694 RMS 0.001364482 Search for a saddle point. Step number 2 out of a maximum of 98 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 --- -0.04514 0.00175 0.00785 0.01067 0.01267 Eigenvalues --- 0.01689 0.01819 0.01931 0.01990 0.02105 Eigenvalues --- 0.02339 0.02854 0.03466 0.04113 0.04440 Eigenvalues --- 0.04552 0.06567 0.07830 0.08100 0.08539 Eigenvalues --- 0.08595 0.10161 0.10444 0.10683 0.10801 Eigenvalues --- 0.10909 0.13672 0.14431 0.14890 0.15624 Eigenvalues --- 0.17930 0.18886 0.26027 0.26386 0.26849 Eigenvalues --- 0.26900 0.27284 0.27932 0.27985 0.28054 Eigenvalues --- 0.31326 0.36926 0.37427 0.39298 0.45919 Eigenvalues --- 0.50338 0.57832 0.60953 0.72832 0.75604 Eigenvalues --- 0.77278 Eigenvectors required to have negative eigenvalues: R6 D28 D36 D1 D37 1 -0.76276 -0.21179 0.20473 -0.18896 0.18246 D30 D11 D4 R19 D12 1 -0.17372 0.16599 -0.16276 0.16269 0.13848 RFO step: Lambda0=5.376010385D-04 Lambda=-5.42049637D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01883719 RMS(Int)= 0.00030577 Iteration 2 RMS(Cart)= 0.00046540 RMS(Int)= 0.00005127 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00005127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63181 0.00490 0.00000 -0.00126 -0.00127 2.63054 R2 2.66442 -0.00242 0.00000 0.00164 0.00164 2.66607 R3 2.04905 0.00004 0.00000 0.00016 0.00016 2.04921 R4 2.81357 0.00090 0.00000 -0.00219 -0.00220 2.81136 R5 2.06213 0.00060 0.00000 0.00117 0.00117 2.06330 R6 3.55632 -0.00282 0.00000 0.08142 0.08142 3.63774 R7 2.81001 -0.00009 0.00000 0.00011 0.00010 2.81011 R8 2.53192 -0.00024 0.00000 0.00022 0.00022 2.53214 R9 2.79553 0.00066 0.00000 0.00012 0.00012 2.79565 R10 2.53459 -0.00016 0.00000 0.00021 0.00021 2.53480 R11 2.61994 0.00452 0.00000 0.00013 0.00014 2.62008 R12 2.06021 0.00016 0.00000 0.00042 0.00042 2.06064 R13 2.06083 -0.00007 0.00000 -0.00024 -0.00024 2.06058 R14 2.04397 0.00000 0.00000 -0.00019 -0.00019 2.04379 R15 2.04206 -0.00001 0.00000 -0.00001 -0.00001 2.04205 R16 2.04085 -0.00002 0.00000 0.00014 0.00014 2.04099 R17 2.03999 -0.00001 0.00000 0.00019 0.00019 2.04018 R18 2.69499 0.00057 0.00000 0.00001 0.00001 2.69500 R19 2.77816 0.00499 0.00000 0.00011 0.00011 2.77827 A1 2.05565 -0.00097 0.00000 0.00326 0.00308 2.05874 A2 2.11043 0.00075 0.00000 0.00166 0.00168 2.11210 A3 2.10312 0.00021 0.00000 -0.00202 -0.00200 2.10111 A4 2.07597 0.00087 0.00000 0.01074 0.01053 2.08651 A5 2.11412 -0.00003 0.00000 -0.00241 -0.00241 2.11171 A6 1.68399 -0.00201 0.00000 -0.00949 -0.00940 1.67459 A7 2.04733 -0.00069 0.00000 -0.00235 -0.00235 2.04499 A8 1.64838 -0.00053 0.00000 -0.01751 -0.01744 1.63095 A9 1.66174 0.00205 0.00000 0.00819 0.00815 1.66989 A10 2.00826 -0.00026 0.00000 0.00205 0.00190 2.01016 A11 2.10697 0.00023 0.00000 -0.00026 -0.00019 2.10678 A12 2.16788 0.00003 0.00000 -0.00181 -0.00174 2.16614 A13 2.00785 0.00009 0.00000 0.00410 0.00397 2.01183 A14 2.15421 -0.00016 0.00000 -0.00158 -0.00151 2.15270 A15 2.12095 0.00008 0.00000 -0.00251 -0.00244 2.11851 A16 2.08160 0.00026 0.00000 0.00679 0.00660 2.08820 A17 2.02871 -0.00012 0.00000 0.00044 0.00042 2.02913 A18 2.10251 -0.00017 0.00000 0.00040 0.00038 2.10290 A19 2.08716 0.00013 0.00000 0.00282 0.00269 2.08985 A20 2.08422 -0.00013 0.00000 -0.00122 -0.00118 2.08304 A21 2.10356 0.00001 0.00000 -0.00030 -0.00026 2.10330 A22 2.15366 -0.00001 0.00000 0.00039 0.00039 2.15405 A23 2.15591 0.00000 0.00000 -0.00034 -0.00034 2.15557 A24 1.97362 0.00001 0.00000 -0.00005 -0.00005 1.97357 A25 2.15177 -0.00001 0.00000 0.00018 0.00018 2.15195 A26 2.15881 0.00001 0.00000 -0.00005 -0.00005 2.15876 A27 1.97256 0.00000 0.00000 -0.00013 -0.00013 1.97244 A28 2.28124 0.00032 0.00000 0.00093 0.00093 2.28217 A29 2.11236 -0.00709 0.00000 -0.01858 -0.01858 2.09378 D1 -0.56670 0.00023 0.00000 0.03509 0.03516 -0.53155 D2 2.90384 -0.00021 0.00000 0.01463 0.01465 2.91849 D3 1.15670 -0.00137 0.00000 0.01145 0.01143 1.16813 D4 2.75296 0.00030 0.00000 0.01696 0.01700 2.76996 D5 -0.05968 -0.00013 0.00000 -0.00350 -0.00351 -0.06319 D6 -1.80683 -0.00129 0.00000 -0.00669 -0.00673 -1.81355 D7 0.03151 -0.00017 0.00000 -0.00816 -0.00814 0.02337 D8 -2.97318 -0.00027 0.00000 -0.01892 -0.01891 -2.99210 D9 2.99581 -0.00019 0.00000 0.01028 0.01029 3.00610 D10 -0.00888 -0.00028 0.00000 -0.00048 -0.00049 -0.00937 D11 0.54133 -0.00024 0.00000 -0.02912 -0.02919 0.51213 D12 -2.58728 -0.00052 0.00000 -0.02722 -0.02728 -2.61456 D13 -2.91672 0.00029 0.00000 -0.00958 -0.00959 -2.92631 D14 0.23786 0.00001 0.00000 -0.00767 -0.00768 0.23018 D15 -1.20279 0.00223 0.00000 -0.00997 -0.00993 -1.21272 D16 1.95178 0.00195 0.00000 -0.00806 -0.00802 1.94377 D17 -1.14329 0.00065 0.00000 0.03221 0.03217 -1.11112 D18 0.94809 0.00113 0.00000 0.03860 0.03864 0.98674 D19 3.00715 0.00064 0.00000 0.03481 0.03480 3.04195 D20 -0.01268 0.00046 0.00000 -0.00197 -0.00198 -0.01465 D21 -3.13470 0.00007 0.00000 -0.00319 -0.00319 -3.13789 D22 3.11542 0.00075 0.00000 -0.00393 -0.00394 3.11147 D23 -0.00661 0.00036 0.00000 -0.00515 -0.00516 -0.01177 D24 3.12011 0.00019 0.00000 0.00025 0.00025 3.12036 D25 -0.02233 0.00016 0.00000 -0.00129 -0.00129 -0.02362 D26 -0.00726 -0.00011 0.00000 0.00231 0.00231 -0.00495 D27 3.13348 -0.00014 0.00000 0.00077 0.00077 3.13425 D28 -0.50240 -0.00028 0.00000 0.02929 0.02931 -0.47309 D29 3.03116 -0.00014 0.00000 0.00902 0.00902 3.04017 D30 2.62003 0.00011 0.00000 0.03050 0.03051 2.65055 D31 -0.12959 0.00024 0.00000 0.01022 0.01021 -0.11938 D32 -3.14007 0.00020 0.00000 0.00050 0.00049 -3.13958 D33 -0.00827 0.00015 0.00000 -0.00040 -0.00041 -0.00868 D34 0.02232 -0.00022 0.00000 -0.00087 -0.00087 0.02145 D35 -3.12907 -0.00027 0.00000 -0.00177 -0.00177 -3.13083 D36 0.51430 0.00002 0.00000 -0.02553 -0.02555 0.48875 D37 -2.76574 0.00011 0.00000 -0.01472 -0.01472 -2.78046 D38 -3.03612 -0.00010 0.00000 -0.00429 -0.00429 -3.04042 D39 -0.03297 -0.00002 0.00000 0.00653 0.00653 -0.02644 D40 -1.81310 0.00024 0.00000 -0.03244 -0.03244 -1.84554 Item Value Threshold Converged? Maximum Force 0.007093 0.000450 NO RMS Force 0.001364 0.000300 NO Maximum Displacement 0.084971 0.001800 NO RMS Displacement 0.018830 0.001200 NO Predicted change in Energy=-1.216730D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.251035 -0.303566 -0.010635 2 6 0 -0.706314 -1.013352 1.096908 3 6 0 -1.123985 -2.432351 0.937945 4 6 0 -0.430608 -3.178216 -0.145669 5 6 0 0.558086 -2.394995 -0.918751 6 6 0 0.408352 -1.021178 -1.030761 7 1 0 -2.424066 -3.977478 1.633505 8 1 0 -0.264933 0.780660 -0.023761 9 1 0 -1.033402 -0.495642 2.000859 10 6 0 -2.073744 -2.958215 1.723372 11 6 0 -0.682992 -4.463661 -0.434077 12 1 0 1.146179 -2.948941 -1.651114 13 1 0 0.896952 -0.475063 -1.838244 14 1 0 -0.177674 -5.005240 -1.220108 15 16 0 1.923619 -2.340350 0.967458 16 8 0 2.287677 -3.709377 1.132017 17 8 0 1.037542 -1.480192 1.765248 18 1 0 -1.402717 -5.066759 0.098691 19 1 0 -2.566770 -2.408909 2.512609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392023 0.000000 3 C 2.488689 1.487709 0.000000 4 C 2.883418 2.511305 1.487046 0.000000 5 C 2.419386 2.751459 2.505609 1.479394 0.000000 6 C 1.410821 2.401982 2.866229 2.477914 1.386485 7 H 4.574155 3.467658 2.135751 2.788935 4.232197 8 H 1.084394 2.160832 3.462122 3.964216 3.400464 9 H 2.166818 1.091850 2.211071 3.488144 3.829425 10 C 3.657350 2.458620 1.339951 2.498321 3.771545 11 C 4.203841 3.774797 2.490610 1.341359 2.460601 12 H 3.411948 3.837950 3.481915 2.192074 1.090443 13 H 2.165050 3.387527 3.952517 3.454601 2.155560 14 H 4.855302 4.645772 3.488905 2.134575 2.728651 15 S 3.135965 2.948598 3.049135 2.735590 2.329259 16 O 4.398894 4.029115 3.647999 3.050194 2.987429 17 O 2.489708 1.925008 2.502647 2.947941 2.875864 18 H 4.901666 4.232201 2.778874 2.138060 3.466735 19 H 4.020182 2.722698 2.135824 3.495921 4.641029 6 7 8 9 10 6 C 0.000000 7 H 4.884733 0.000000 8 H 2.171170 5.481630 0.000000 9 H 3.397876 3.767238 2.513678 0.000000 10 C 4.183080 1.081527 4.505936 2.687671 0.000000 11 C 3.660294 2.746381 5.276934 4.668712 2.975759 12 H 2.155341 4.959159 4.306906 4.909802 4.664241 13 H 1.090413 5.945513 2.493825 4.297139 5.260816 14 H 4.031381 3.774345 5.908934 5.607440 4.055794 15 S 2.833571 4.693205 3.938652 3.635222 4.114859 16 O 3.928853 4.745934 5.292643 4.702398 4.464967 17 O 2.902454 4.270425 3.163613 2.305138 3.444765 18 H 4.574096 2.141341 5.958344 4.964852 2.745146 19 H 4.830385 1.803773 4.680276 2.504735 1.080605 11 12 13 14 15 11 C 0.000000 12 H 2.668599 0.000000 13 H 4.514069 2.493433 0.000000 14 H 1.080046 2.483288 4.696746 0.000000 15 S 3.642412 2.798520 3.522116 4.037637 0.000000 16 O 3.441870 3.102757 4.606230 3.645505 1.426133 17 O 4.086362 3.720290 3.743689 4.776512 1.470195 18 H 1.079617 3.747511 5.488522 1.801040 4.387775 19 H 4.056301 5.604838 5.887874 5.136330 4.749293 16 17 18 19 16 O 0.000000 17 O 2.633075 0.000000 18 H 4.065618 4.647121 0.000000 19 H 5.211804 3.796331 3.774412 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.394473 -2.051601 0.587435 2 6 0 -0.905961 -1.394786 -0.528227 3 6 0 -1.422530 -0.006551 -0.389522 4 6 0 -0.777258 0.804907 0.676530 5 6 0 0.269430 0.107082 1.455047 6 6 0 0.218511 -1.271808 1.590725 7 1 0 -2.833533 1.430340 -1.100750 8 1 0 -0.331119 -3.133697 0.618481 9 1 0 -1.200994 -1.949641 -1.421104 10 6 0 -2.412150 0.437160 -1.176441 11 6 0 -1.118657 2.073873 0.945631 12 1 0 0.821159 0.713712 2.173838 13 1 0 0.749728 -1.768099 2.403439 14 1 0 -0.648279 2.663198 1.718896 15 16 0 1.623655 0.117661 -0.440055 16 8 0 1.888366 1.506109 -0.629780 17 8 0 0.796082 -0.816635 -1.217027 18 1 0 -1.882758 2.615226 0.408359 19 1 0 -2.869739 -0.159052 -1.952876 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2974073 1.0988379 0.9345888 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 349.4713679231 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: "H:\TSLAB\exercise\3\DA ALT EXO TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.002888 -0.004003 0.005287 Ang= 0.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953707552219E-02 A.U. after 16 cycles NFock= 15 Conv=0.30D-08 -V/T= 1.0003 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 -0.000075134 -0.000176579 0.000470417 2 6 -0.001014055 0.000255828 -0.000480654 3 6 0.000348783 0.000130397 -0.000073674 4 6 0.000051117 0.000076188 0.000096914 5 6 -0.000338683 0.000324009 -0.000367063 6 6 0.000016885 -0.000213161 -0.000270638 7 1 -0.000006053 -0.000001759 -0.000001520 8 1 0.000118569 0.000019064 0.000081838 9 1 0.000255000 -0.000077848 -0.000011246 10 6 0.000017518 -0.000020775 0.000082563 11 6 0.000049218 -0.000036311 0.000030677 12 1 0.000016188 -0.000019014 0.000004345 13 1 0.000070213 0.000044718 0.000035598 14 1 0.000007850 -0.000005705 0.000002365 15 16 -0.000107280 -0.000289137 0.000295791 16 8 0.000208417 -0.000019929 0.000167256 17 8 0.000386578 0.000012980 -0.000066236 18 1 -0.000004492 -0.000001997 -0.000003589 19 1 -0.000000641 -0.000000969 0.000006855 ------------------------------------------------------------------- Cartesian Forces: Max 0.001014055 RMS 0.000219258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001503214 RMS 0.000242065 Search for a saddle point. Step number 3 out of a maximum of 98 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 --- -0.05437 0.00178 0.00920 0.01068 0.01296 Eigenvalues --- 0.01692 0.01821 0.01929 0.01994 0.02116 Eigenvalues --- 0.02379 0.02883 0.03558 0.04101 0.04439 Eigenvalues --- 0.04550 0.06620 0.07843 0.08081 0.08539 Eigenvalues --- 0.08596 0.10182 0.10456 0.10685 0.10805 Eigenvalues --- 0.10917 0.13688 0.14473 0.14890 0.15646 Eigenvalues --- 0.17933 0.19029 0.26030 0.26389 0.26849 Eigenvalues --- 0.26901 0.27286 0.27932 0.27990 0.28058 Eigenvalues --- 0.31690 0.36971 0.37440 0.39314 0.45923 Eigenvalues --- 0.50343 0.57861 0.61060 0.72825 0.75604 Eigenvalues --- 0.77278 Eigenvectors required to have negative eigenvalues: R6 D28 D36 D1 D30 1 -0.75273 -0.21446 0.20337 -0.19846 -0.18083 D37 D11 D4 R19 D12 1 0.17859 0.17158 -0.16213 0.16152 0.14643 RFO step: Lambda0=1.820330262D-05 Lambda=-2.20856167D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00583504 RMS(Int)= 0.00002963 Iteration 2 RMS(Cart)= 0.00004726 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63054 -0.00025 0.00000 0.00183 0.00183 2.63237 R2 2.66607 0.00013 0.00000 -0.00182 -0.00182 2.66425 R3 2.04921 0.00002 0.00000 0.00003 0.00003 2.04924 R4 2.81136 -0.00023 0.00000 0.00011 0.00011 2.81147 R5 2.06330 -0.00012 0.00000 -0.00019 -0.00019 2.06311 R6 3.63774 0.00065 0.00000 -0.01675 -0.01675 3.62099 R7 2.81011 0.00006 0.00000 -0.00007 -0.00007 2.81004 R8 2.53214 0.00005 0.00000 0.00002 0.00002 2.53216 R9 2.79565 0.00006 0.00000 0.00010 0.00010 2.79575 R10 2.53480 0.00003 0.00000 0.00002 0.00002 2.53482 R11 2.62008 -0.00028 0.00000 0.00156 0.00156 2.62164 R12 2.06064 0.00002 0.00000 -0.00003 -0.00003 2.06061 R13 2.06058 0.00003 0.00000 0.00001 0.00001 2.06059 R14 2.04379 0.00000 0.00000 0.00008 0.00008 2.04387 R15 2.04205 0.00000 0.00000 0.00004 0.00004 2.04209 R16 2.04099 0.00000 0.00000 -0.00003 -0.00003 2.04096 R17 2.04018 0.00000 0.00000 -0.00003 -0.00003 2.04015 R18 2.69500 0.00009 0.00000 0.00035 0.00035 2.69535 R19 2.77827 -0.00001 0.00000 0.00254 0.00254 2.78081 A1 2.05874 0.00027 0.00000 -0.00018 -0.00018 2.05856 A2 2.11210 -0.00016 0.00000 -0.00092 -0.00092 2.11118 A3 2.10111 -0.00010 0.00000 0.00087 0.00087 2.10198 A4 2.08651 -0.00005 0.00000 -0.00024 -0.00024 2.08627 A5 2.11171 -0.00014 0.00000 -0.00052 -0.00052 2.11119 A6 1.67459 0.00045 0.00000 -0.00136 -0.00136 1.67323 A7 2.04499 0.00022 0.00000 0.00075 0.00075 2.04574 A8 1.63095 -0.00013 0.00000 0.00240 0.00240 1.63334 A9 1.66989 -0.00042 0.00000 -0.00092 -0.00092 1.66897 A10 2.01016 -0.00003 0.00000 -0.00028 -0.00028 2.00988 A11 2.10678 -0.00001 0.00000 0.00003 0.00003 2.10681 A12 2.16614 0.00004 0.00000 0.00029 0.00029 2.16643 A13 2.01183 0.00007 0.00000 -0.00045 -0.00045 2.01137 A14 2.15270 -0.00002 0.00000 0.00005 0.00005 2.15274 A15 2.11851 -0.00005 0.00000 0.00044 0.00044 2.11895 A16 2.08820 0.00004 0.00000 -0.00054 -0.00054 2.08766 A17 2.02913 -0.00001 0.00000 -0.00016 -0.00016 2.02896 A18 2.10290 0.00002 0.00000 -0.00085 -0.00086 2.10204 A19 2.08985 -0.00017 0.00000 -0.00056 -0.00056 2.08929 A20 2.08304 0.00006 0.00000 0.00066 0.00066 2.08370 A21 2.10330 0.00011 0.00000 -0.00027 -0.00027 2.10303 A22 2.15405 0.00000 0.00000 -0.00006 -0.00006 2.15399 A23 2.15557 0.00000 0.00000 0.00006 0.00006 2.15562 A24 1.97357 0.00000 0.00000 0.00001 0.00001 1.97357 A25 2.15195 0.00000 0.00000 -0.00001 -0.00001 2.15194 A26 2.15876 0.00000 0.00000 0.00007 0.00007 2.15883 A27 1.97244 0.00000 0.00000 -0.00006 -0.00006 1.97238 A28 2.28217 -0.00005 0.00000 -0.00111 -0.00111 2.28106 A29 2.09378 0.00150 0.00000 0.00211 0.00211 2.09589 D1 -0.53155 0.00015 0.00000 -0.00131 -0.00131 -0.53286 D2 2.91849 0.00000 0.00000 -0.00141 -0.00141 2.91708 D3 1.16813 0.00025 0.00000 0.00065 0.00065 1.16877 D4 2.76996 0.00009 0.00000 0.00021 0.00021 2.77017 D5 -0.06319 -0.00006 0.00000 0.00011 0.00011 -0.06308 D6 -1.81355 0.00019 0.00000 0.00216 0.00216 -1.81139 D7 0.02337 -0.00008 0.00000 -0.00094 -0.00094 0.02243 D8 -2.99210 -0.00004 0.00000 0.00061 0.00061 -2.99149 D9 3.00610 -0.00003 0.00000 -0.00262 -0.00262 3.00348 D10 -0.00937 0.00002 0.00000 -0.00107 -0.00107 -0.01044 D11 0.51213 -0.00010 0.00000 0.00056 0.00056 0.51269 D12 -2.61456 -0.00005 0.00000 -0.00183 -0.00183 -2.61639 D13 -2.92631 -0.00002 0.00000 0.00045 0.00044 -2.92587 D14 0.23018 0.00003 0.00000 -0.00194 -0.00194 0.22823 D15 -1.21272 -0.00054 0.00000 0.00077 0.00077 -1.21195 D16 1.94377 -0.00049 0.00000 -0.00162 -0.00162 1.94215 D17 -1.11112 -0.00044 0.00000 -0.01330 -0.01330 -1.12442 D18 0.98674 -0.00045 0.00000 -0.01335 -0.01335 0.97339 D19 3.04195 -0.00030 0.00000 -0.01236 -0.01236 3.02959 D20 -0.01465 -0.00013 0.00000 0.00209 0.00209 -0.01256 D21 -3.13789 -0.00006 0.00000 0.00006 0.00006 -3.13783 D22 3.11147 -0.00018 0.00000 0.00457 0.00457 3.11604 D23 -0.01177 -0.00011 0.00000 0.00254 0.00254 -0.00923 D24 3.12036 -0.00003 0.00000 0.00164 0.00164 3.12200 D25 -0.02362 -0.00003 0.00000 0.00189 0.00189 -0.02173 D26 -0.00495 0.00002 0.00000 -0.00097 -0.00097 -0.00592 D27 3.13425 0.00002 0.00000 -0.00071 -0.00071 3.13354 D28 -0.47309 0.00018 0.00000 -0.00441 -0.00441 -0.47750 D29 3.04017 0.00003 0.00000 0.00016 0.00016 3.04033 D30 2.65055 0.00011 0.00000 -0.00243 -0.00243 2.64811 D31 -0.11938 -0.00004 0.00000 0.00214 0.00214 -0.11724 D32 -3.13958 -0.00003 0.00000 0.00061 0.00061 -3.13897 D33 -0.00868 -0.00003 0.00000 0.00100 0.00100 -0.00768 D34 0.02145 0.00005 0.00000 -0.00153 -0.00153 0.01993 D35 -3.13083 0.00004 0.00000 -0.00114 -0.00114 -3.13197 D36 0.48875 -0.00012 0.00000 0.00386 0.00386 0.49261 D37 -2.78046 -0.00016 0.00000 0.00237 0.00237 -2.77809 D38 -3.04042 0.00003 0.00000 -0.00075 -0.00075 -3.04117 D39 -0.02644 -0.00001 0.00000 -0.00225 -0.00225 -0.02869 D40 -1.84554 -0.00051 0.00000 -0.00024 -0.00024 -1.84578 Item Value Threshold Converged? Maximum Force 0.001503 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.035000 0.001800 NO RMS Displacement 0.005842 0.001200 NO Predicted change in Energy=-1.944894D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.251153 -0.302843 -0.012404 2 6 0 -0.704672 -1.013620 1.096442 3 6 0 -1.122574 -2.432588 0.937269 4 6 0 -0.430372 -3.177535 -0.147673 5 6 0 0.559173 -2.393776 -0.919221 6 6 0 0.407277 -1.019468 -1.032514 7 1 0 -2.418719 -3.979390 1.636463 8 1 0 -0.265283 0.781414 -0.024025 9 1 0 -1.029836 -0.495872 2.000942 10 6 0 -2.069417 -2.959654 1.725421 11 6 0 -0.682885 -4.462805 -0.436796 12 1 0 1.146463 -2.946978 -1.652764 13 1 0 0.895098 -0.473597 -1.840641 14 1 0 -0.177995 -5.003836 -1.223459 15 16 0 1.916459 -2.346723 0.967949 16 8 0 2.278601 -3.714163 1.150538 17 8 0 1.033556 -1.474210 1.758285 18 1 0 -1.402519 -5.066224 0.095695 19 1 0 -2.561036 -2.410958 2.515988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392991 0.000000 3 C 2.489391 1.487766 0.000000 4 C 2.883448 2.511094 1.487007 0.000000 5 C 2.418873 2.750460 2.505261 1.479447 0.000000 6 C 1.409860 2.401857 2.866600 2.478276 1.387310 7 H 4.575380 3.467762 2.135757 2.789200 4.232438 8 H 1.084411 2.161170 3.462491 3.964319 3.400432 9 H 2.167296 1.091749 2.211531 3.488154 3.828099 10 C 3.658519 2.458697 1.339960 2.498484 3.771449 11 C 4.203782 3.774675 2.490614 1.341370 2.460960 12 H 3.411094 3.837018 3.481579 2.192000 1.090425 13 H 2.164601 3.387823 3.952902 3.454605 2.156142 14 H 4.855033 4.645552 3.488881 2.134569 2.729174 15 S 3.136412 2.943468 3.040401 2.728090 2.325048 16 O 4.403317 4.024398 3.640867 3.051534 2.997292 17 O 2.481515 1.916146 2.498290 2.945687 2.870484 18 H 4.901748 4.232267 2.778966 2.138094 3.467026 19 H 4.021502 2.722821 2.135883 3.496064 4.640761 6 7 8 9 10 6 C 0.000000 7 H 4.885778 0.000000 8 H 2.170844 5.482678 0.000000 9 H 3.397249 3.767856 2.513263 0.000000 10 C 4.183842 1.081567 4.506778 2.688282 0.000000 11 C 3.660587 2.746855 5.276988 4.668993 2.976090 12 H 2.155551 4.959376 4.306591 4.908540 4.664137 13 H 1.090419 5.946615 2.494320 4.296933 5.261713 14 H 4.031648 3.774850 5.908924 5.607507 4.056113 15 S 2.835681 4.680415 3.940717 3.629515 4.103249 16 O 3.940680 4.729830 5.297279 4.693223 4.450285 17 O 2.896131 4.267197 3.154592 2.296435 3.440357 18 H 4.574325 2.141924 5.958398 4.965579 2.745614 19 H 4.831045 1.803828 4.681174 2.505474 1.080626 11 12 13 14 15 11 C 0.000000 12 H 2.668862 0.000000 13 H 4.513823 2.493210 0.000000 14 H 1.080031 2.483778 4.696330 0.000000 15 S 3.634240 2.796665 3.527032 4.031037 0.000000 16 O 3.442455 3.119105 4.621959 3.651574 1.426316 17 O 4.086104 3.717129 3.738003 4.776705 1.471540 18 H 1.079599 3.747749 5.488230 1.800977 4.378599 19 H 4.056656 5.604584 5.888841 5.136669 4.737986 16 17 18 19 16 O 0.000000 17 O 2.633797 0.000000 18 H 4.060962 4.647712 0.000000 19 H 5.194698 3.791134 3.774973 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.396881 -2.056576 0.574154 2 6 0 -0.903267 -1.389939 -0.539215 3 6 0 -1.418393 -0.002038 -0.391484 4 6 0 -0.775443 0.799836 0.683134 5 6 0 0.269396 0.094444 1.457406 6 6 0 0.214092 -1.285937 1.584368 7 1 0 -2.821967 1.443859 -1.099171 8 1 0 -0.335374 -3.139020 0.596069 9 1 0 -1.195184 -1.937858 -1.437261 10 6 0 -2.402813 0.450108 -1.180137 11 6 0 -1.115746 2.067153 0.961297 12 1 0 0.819643 0.694319 2.182944 13 1 0 0.742001 -1.788616 2.395319 14 1 0 -0.646637 2.649666 1.740452 15 16 0 1.619089 0.123658 -0.435561 16 8 0 1.884327 1.511156 -0.632734 17 8 0 0.795972 -0.815878 -1.213494 18 1 0 -1.877807 2.613776 0.426507 19 1 0 -2.858165 -0.139165 -1.963186 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2949877 1.1021300 0.9368306 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 349.5665666618 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: "H:\TSLAB\exercise\3\DA ALT EXO TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003156 0.000481 0.000339 Ang= -0.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953611309279E-02 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 1.0003 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 0.000036525 0.000027760 -0.000208799 2 6 0.000085221 -0.000064468 0.000197735 3 6 -0.000009367 0.000009767 -0.000035597 4 6 -0.000055580 -0.000020186 -0.000013350 5 6 0.000056734 -0.000230121 0.000134364 6 6 -0.000024367 0.000185802 0.000019390 7 1 0.000000463 -0.000002546 0.000001163 8 1 0.000014520 0.000009329 0.000006588 9 1 0.000003434 -0.000003817 0.000000077 10 6 0.000007959 -0.000005308 0.000003576 11 6 0.000003447 -0.000005262 0.000006123 12 1 0.000005339 0.000002200 -0.000004227 13 1 0.000007222 0.000004812 0.000005541 14 1 -0.000002564 0.000000280 -0.000000258 15 16 0.000259413 0.000009861 -0.000133185 16 8 -0.000090061 -0.000003963 -0.000083174 17 8 -0.000299414 0.000086742 0.000102517 18 1 0.000002258 -0.000001604 0.000000960 19 1 -0.000001183 0.000000721 0.000000556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000299414 RMS 0.000085804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000307586 RMS 0.000075993 Search for a saddle point. Step number 4 out of a maximum of 98 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 --- -0.06147 0.00163 0.00952 0.01075 0.01294 Eigenvalues --- 0.01693 0.01793 0.01924 0.01995 0.02110 Eigenvalues --- 0.02381 0.02878 0.03905 0.04409 0.04527 Eigenvalues --- 0.04611 0.06648 0.07849 0.08132 0.08539 Eigenvalues --- 0.08596 0.10200 0.10454 0.10686 0.10806 Eigenvalues --- 0.10915 0.13693 0.14518 0.14892 0.15662 Eigenvalues --- 0.17933 0.19445 0.26033 0.26389 0.26849 Eigenvalues --- 0.26900 0.27285 0.27933 0.27997 0.28062 Eigenvalues --- 0.32105 0.37024 0.37434 0.39355 0.45929 Eigenvalues --- 0.50344 0.57867 0.61271 0.72794 0.75603 Eigenvalues --- 0.77275 Eigenvectors required to have negative eigenvalues: R6 D28 D36 D1 D30 1 -0.76176 -0.21410 0.19901 -0.18226 -0.17095 R19 D37 D11 D4 R2 1 0.16846 0.16735 0.15283 -0.13611 -0.13228 RFO step: Lambda0=1.302863063D-06 Lambda=-2.92994323D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00150028 RMS(Int)= 0.00000275 Iteration 2 RMS(Cart)= 0.00000379 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63237 0.00014 0.00000 -0.00028 -0.00028 2.63209 R2 2.66425 -0.00003 0.00000 0.00036 0.00036 2.66461 R3 2.04924 0.00001 0.00000 0.00005 0.00005 2.04929 R4 2.81147 0.00003 0.00000 -0.00014 -0.00014 2.81133 R5 2.06311 0.00000 0.00000 -0.00007 -0.00007 2.06304 R6 3.62099 -0.00018 0.00000 0.00330 0.00330 3.62429 R7 2.81004 -0.00005 0.00000 -0.00008 -0.00008 2.80996 R8 2.53216 0.00000 0.00000 0.00006 0.00006 2.53221 R9 2.79575 -0.00003 0.00000 -0.00010 -0.00010 2.79565 R10 2.53482 0.00000 0.00000 0.00001 0.00001 2.53483 R11 2.62164 0.00022 0.00000 -0.00017 -0.00017 2.62147 R12 2.06061 0.00000 0.00000 0.00003 0.00003 2.06063 R13 2.06059 0.00000 0.00000 0.00001 0.00001 2.06060 R14 2.04387 0.00000 0.00000 -0.00001 -0.00001 2.04386 R15 2.04209 0.00000 0.00000 -0.00001 -0.00001 2.04208 R16 2.04096 0.00000 0.00000 0.00000 0.00000 2.04097 R17 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R18 2.69535 -0.00003 0.00000 -0.00001 -0.00001 2.69534 R19 2.78081 0.00021 0.00000 -0.00010 -0.00010 2.78070 A1 2.05856 -0.00008 0.00000 0.00015 0.00015 2.05871 A2 2.11118 0.00004 0.00000 -0.00004 -0.00004 2.11115 A3 2.10198 0.00004 0.00000 -0.00022 -0.00022 2.10176 A4 2.08627 0.00001 0.00000 0.00036 0.00036 2.08662 A5 2.11119 0.00006 0.00000 0.00020 0.00020 2.11140 A6 1.67323 -0.00014 0.00000 -0.00017 -0.00017 1.67306 A7 2.04574 -0.00007 0.00000 -0.00003 -0.00003 2.04571 A8 1.63334 0.00004 0.00000 -0.00103 -0.00103 1.63232 A9 1.66897 0.00008 0.00000 -0.00059 -0.00059 1.66838 A10 2.00988 0.00007 0.00000 0.00023 0.00023 2.01011 A11 2.10681 -0.00003 0.00000 -0.00008 -0.00008 2.10672 A12 2.16643 -0.00004 0.00000 -0.00014 -0.00014 2.16629 A13 2.01137 -0.00004 0.00000 0.00005 0.00005 2.01142 A14 2.15274 0.00002 0.00000 0.00004 0.00004 2.15279 A15 2.11895 0.00003 0.00000 -0.00009 -0.00009 2.11886 A16 2.08766 0.00001 0.00000 0.00024 0.00024 2.08790 A17 2.02896 0.00000 0.00000 0.00005 0.00005 2.02901 A18 2.10204 -0.00002 0.00000 0.00011 0.00011 2.10215 A19 2.08929 0.00002 0.00000 0.00001 0.00001 2.08930 A20 2.08370 -0.00001 0.00000 -0.00017 -0.00017 2.08353 A21 2.10303 0.00000 0.00000 0.00013 0.00013 2.10315 A22 2.15399 0.00000 0.00000 0.00001 0.00001 2.15400 A23 2.15562 0.00000 0.00000 -0.00001 -0.00001 2.15561 A24 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A25 2.15194 0.00000 0.00000 -0.00001 -0.00001 2.15193 A26 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A27 1.97238 0.00000 0.00000 0.00001 0.00001 1.97239 A28 2.28106 0.00004 0.00000 -0.00004 -0.00004 2.28102 A29 2.09589 -0.00031 0.00000 0.00015 0.00015 2.09603 D1 -0.53286 -0.00001 0.00000 0.00132 0.00132 -0.53154 D2 2.91708 -0.00002 0.00000 -0.00067 -0.00067 2.91641 D3 1.16877 -0.00004 0.00000 0.00009 0.00009 1.16886 D4 2.77017 0.00002 0.00000 0.00207 0.00207 2.77223 D5 -0.06308 0.00001 0.00000 0.00008 0.00008 -0.06300 D6 -1.81139 -0.00001 0.00000 0.00084 0.00084 -1.81055 D7 0.02243 0.00002 0.00000 0.00009 0.00009 0.02253 D8 -2.99149 0.00003 0.00000 0.00041 0.00041 -2.99108 D9 3.00348 -0.00001 0.00000 -0.00063 -0.00063 3.00285 D10 -0.01044 0.00000 0.00000 -0.00032 -0.00032 -0.01076 D11 0.51269 0.00001 0.00000 -0.00181 -0.00181 0.51088 D12 -2.61639 -0.00002 0.00000 -0.00256 -0.00256 -2.61895 D13 -2.92587 0.00004 0.00000 0.00014 0.00014 -2.92573 D14 0.22823 0.00002 0.00000 -0.00061 -0.00061 0.22762 D15 -1.21195 0.00014 0.00000 -0.00107 -0.00107 -1.21302 D16 1.94215 0.00012 0.00000 -0.00182 -0.00182 1.94033 D17 -1.12442 0.00019 0.00000 0.00333 0.00333 -1.12109 D18 0.97339 0.00019 0.00000 0.00351 0.00351 0.97690 D19 3.02959 0.00013 0.00000 0.00326 0.00326 3.03285 D20 -0.01256 0.00004 0.00000 0.00095 0.00095 -0.01161 D21 -3.13783 0.00000 0.00000 0.00071 0.00071 -3.13712 D22 3.11604 0.00007 0.00000 0.00173 0.00173 3.11777 D23 -0.00923 0.00003 0.00000 0.00149 0.00149 -0.00774 D24 3.12200 0.00002 0.00000 0.00052 0.00052 3.12252 D25 -0.02173 0.00002 0.00000 0.00057 0.00057 -0.02116 D26 -0.00592 -0.00001 0.00000 -0.00030 -0.00030 -0.00622 D27 3.13354 -0.00001 0.00000 -0.00026 -0.00026 3.13328 D28 -0.47750 -0.00004 0.00000 0.00033 0.00033 -0.47717 D29 3.04033 -0.00002 0.00000 -0.00078 -0.00078 3.03955 D30 2.64811 0.00000 0.00000 0.00057 0.00057 2.64869 D31 -0.11724 0.00001 0.00000 -0.00054 -0.00054 -0.11778 D32 -3.13897 0.00002 0.00000 0.00024 0.00024 -3.13873 D33 -0.00768 0.00002 0.00000 0.00024 0.00024 -0.00743 D34 0.01993 -0.00002 0.00000 -0.00002 -0.00002 0.01991 D35 -3.13197 -0.00002 0.00000 -0.00001 -0.00001 -3.13198 D36 0.49261 0.00001 0.00000 -0.00094 -0.00094 0.49167 D37 -2.77809 0.00001 0.00000 -0.00128 -0.00128 -2.77937 D38 -3.04117 0.00000 0.00000 0.00021 0.00021 -3.04096 D39 -0.02869 0.00000 0.00000 -0.00013 -0.00013 -0.02882 D40 -1.84578 0.00024 0.00000 0.00299 0.00299 -1.84279 Item Value Threshold Converged? Maximum Force 0.000308 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.008347 0.001800 NO RMS Displacement 0.001501 0.001200 NO Predicted change in Energy=-8.135236D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.251138 -0.302871 -0.012651 2 6 0 -0.706208 -1.013262 1.095621 3 6 0 -1.123284 -2.432447 0.936913 4 6 0 -0.430955 -3.177569 -0.147772 5 6 0 0.559015 -2.394167 -0.919033 6 6 0 0.408062 -1.019841 -1.032283 7 1 0 -2.417604 -3.980077 1.637743 8 1 0 -0.263985 0.781432 -0.024021 9 1 0 -1.031472 -0.495520 2.000046 10 6 0 -2.069169 -2.959984 1.725949 11 6 0 -0.683483 -4.462857 -0.436827 12 1 0 1.146923 -2.947688 -1.651863 13 1 0 0.897288 -0.473975 -1.839568 14 1 0 -0.178305 -5.004043 -1.223201 15 16 0 1.917807 -2.344476 0.968601 16 8 0 2.278136 -3.713059 1.146122 17 8 0 1.032764 -1.474984 1.759773 18 1 0 -1.403418 -5.066123 0.095431 19 1 0 -2.560809 -2.411313 2.516516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392842 0.000000 3 C 2.489458 1.487692 0.000000 4 C 2.883484 2.511178 1.486966 0.000000 5 C 2.418966 2.750731 2.505220 1.479393 0.000000 6 C 1.410049 2.402002 2.866742 2.478326 1.387223 7 H 4.575939 3.467675 2.135787 2.789059 4.232312 8 H 1.084439 2.161038 3.462774 3.964452 3.400413 9 H 2.167252 1.091713 2.211417 3.488141 3.828254 10 C 3.658990 2.458598 1.339989 2.498383 3.771396 11 C 4.203846 3.774734 2.490612 1.341375 2.460853 12 H 3.411253 3.837286 3.481533 2.191994 1.090441 13 H 2.164667 3.387826 3.953122 3.454826 2.156143 14 H 4.855075 4.645638 3.488865 2.134570 2.729031 15 S 3.136132 2.945118 3.042528 2.730754 2.326360 16 O 4.401063 4.024644 3.640521 3.049604 2.993279 17 O 2.482687 1.917891 2.498474 2.946183 2.871469 18 H 4.901836 4.232277 2.778996 2.138099 3.466933 19 H 4.022038 2.722689 2.135900 3.495977 4.640753 6 7 8 9 10 6 C 0.000000 7 H 4.886351 0.000000 8 H 2.170904 5.483749 0.000000 9 H 3.397379 3.767594 2.513262 0.000000 10 C 4.184336 1.081563 4.507690 2.688033 0.000000 11 C 3.660655 2.746651 5.277211 4.668962 2.975963 12 H 2.155549 4.959151 4.306608 4.908663 4.664012 13 H 1.090422 5.947516 2.494156 4.296884 5.262415 14 H 4.031643 3.774647 5.909069 5.607494 4.055987 15 S 2.835053 4.681744 3.939139 3.630532 4.104680 16 O 3.936502 4.728949 5.294531 4.694171 4.449986 17 O 2.897064 4.265609 3.155137 2.297422 3.439237 18 H 4.574451 2.141680 5.958731 4.965512 2.745476 19 H 4.831601 1.803821 4.682238 2.505170 1.080623 11 12 13 14 15 11 C 0.000000 12 H 2.668789 0.000000 13 H 4.514166 2.493353 0.000000 14 H 1.080033 2.483661 4.696629 0.000000 15 S 3.637235 2.797313 3.525061 4.033730 0.000000 16 O 3.440801 3.113544 4.616574 3.648894 1.426313 17 O 4.086311 3.717680 3.738399 4.776931 1.471485 18 H 1.079600 3.747672 5.488652 1.800985 4.381817 19 H 4.056528 5.604495 5.889582 5.136541 4.739041 16 17 18 19 16 O 0.000000 17 O 2.633723 0.000000 18 H 4.060612 4.647719 0.000000 19 H 5.194989 3.789873 3.774814 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.391013 -2.056303 0.577802 2 6 0 -0.901462 -1.393286 -0.535687 3 6 0 -1.419364 -0.006252 -0.390283 4 6 0 -0.777685 0.799224 0.682341 5 6 0 0.269961 0.098233 1.456712 6 6 0 0.219357 -1.282036 1.585869 7 1 0 -2.825516 1.435719 -1.100947 8 1 0 -0.325334 -3.138499 0.601145 9 1 0 -1.192649 -1.943413 -1.432576 10 6 0 -2.404615 0.442545 -1.179860 11 6 0 -1.121176 2.066093 0.958651 12 1 0 0.819709 0.701082 2.180184 13 1 0 0.750561 -1.781916 2.396402 14 1 0 -0.652797 2.651267 1.736252 15 16 0 1.619941 0.125478 -0.437691 16 8 0 1.879486 1.514424 -0.632199 17 8 0 0.796424 -0.814636 -1.214400 18 1 0 -1.885348 2.609663 0.423760 19 1 0 -2.858970 -0.149163 -1.961646 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2951733 1.1018241 0.9366815 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 349.5609286425 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: "H:\TSLAB\exercise\3\DA ALT EXO TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000736 -0.000290 -0.001221 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953549902289E-02 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 1.0003 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 0.000000454 -0.000001379 -0.000014124 2 6 -0.000005779 -0.000005472 -0.000003828 3 6 0.000004528 0.000004179 0.000012480 4 6 0.000010547 -0.000005711 0.000015735 5 6 -0.000000888 0.000010524 -0.000023330 6 6 -0.000002714 0.000018794 0.000008495 7 1 -0.000000338 0.000000193 -0.000000416 8 1 -0.000002929 -0.000000223 -0.000005850 9 1 -0.000004957 0.000008214 -0.000004204 10 6 -0.000007036 0.000001674 -0.000008835 11 6 -0.000001091 0.000000762 -0.000000638 12 1 0.000001800 -0.000001946 0.000002976 13 1 0.000000143 0.000000967 0.000000178 14 1 0.000001201 -0.000000153 0.000000693 15 16 -0.000046205 -0.000017486 -0.000054148 16 8 0.000029823 -0.000008800 0.000022962 17 8 0.000022765 -0.000003819 0.000051295 18 1 -0.000000176 0.000000123 -0.000000103 19 1 0.000000851 -0.000000440 0.000000662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054148 RMS 0.000014684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068864 RMS 0.000012423 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05542 0.00151 0.01003 0.01048 0.01251 Eigenvalues --- 0.01692 0.01821 0.01929 0.01988 0.02105 Eigenvalues --- 0.02419 0.02880 0.04015 0.04420 0.04551 Eigenvalues --- 0.05183 0.06664 0.07843 0.08276 0.08540 Eigenvalues --- 0.08596 0.10212 0.10455 0.10687 0.10807 Eigenvalues --- 0.10917 0.13699 0.14563 0.14892 0.15670 Eigenvalues --- 0.17940 0.20030 0.26035 0.26394 0.26849 Eigenvalues --- 0.26900 0.27282 0.27933 0.28008 0.28066 Eigenvalues --- 0.32155 0.37066 0.37427 0.39386 0.45907 Eigenvalues --- 0.50348 0.57906 0.61430 0.72730 0.75601 Eigenvalues --- 0.77266 Eigenvectors required to have negative eigenvalues: R6 D28 D36 D1 D37 1 -0.76817 -0.21001 0.19803 -0.17630 0.16757 D30 R19 D11 D4 R2 1 -0.16563 0.16220 0.15000 -0.13489 -0.12893 RFO step: Lambda0=3.559097857D-09 Lambda=-1.86657791D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00068584 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63209 0.00002 0.00000 0.00007 0.00007 2.63216 R2 2.66461 -0.00002 0.00000 -0.00009 -0.00009 2.66451 R3 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R4 2.81133 -0.00001 0.00000 0.00000 0.00000 2.81133 R5 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R6 3.62429 0.00002 0.00000 -0.00042 -0.00042 3.62387 R7 2.80996 0.00001 0.00000 0.00002 0.00002 2.80998 R8 2.53221 0.00000 0.00000 -0.00001 -0.00001 2.53220 R9 2.79565 0.00002 0.00000 0.00005 0.00005 2.79569 R10 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R11 2.62147 0.00000 0.00000 0.00006 0.00006 2.62153 R12 2.06063 0.00000 0.00000 0.00000 0.00000 2.06063 R13 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R14 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R15 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R16 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R17 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R18 2.69534 0.00002 0.00000 0.00000 0.00000 2.69535 R19 2.78070 0.00002 0.00000 0.00008 0.00008 2.78079 A1 2.05871 0.00001 0.00000 -0.00001 -0.00001 2.05870 A2 2.11115 0.00000 0.00000 0.00000 0.00000 2.11115 A3 2.10176 -0.00001 0.00000 0.00002 0.00002 2.10177 A4 2.08662 0.00000 0.00000 -0.00016 -0.00016 2.08647 A5 2.11140 -0.00001 0.00000 -0.00006 -0.00006 2.11134 A6 1.67306 0.00002 0.00000 0.00043 0.00043 1.67350 A7 2.04571 0.00001 0.00000 0.00010 0.00010 2.04580 A8 1.63232 -0.00003 0.00000 0.00000 0.00000 1.63232 A9 1.66838 0.00001 0.00000 -0.00004 -0.00004 1.66834 A10 2.01011 -0.00001 0.00000 -0.00005 -0.00005 2.01006 A11 2.10672 0.00001 0.00000 0.00003 0.00003 2.10676 A12 2.16629 0.00000 0.00000 0.00001 0.00001 2.16630 A13 2.01142 0.00001 0.00000 -0.00001 -0.00001 2.01141 A14 2.15279 0.00000 0.00000 0.00000 0.00000 2.15278 A15 2.11886 0.00000 0.00000 0.00002 0.00002 2.11888 A16 2.08790 0.00000 0.00000 -0.00001 -0.00001 2.08789 A17 2.02901 0.00000 0.00000 -0.00001 -0.00001 2.02899 A18 2.10215 0.00000 0.00000 -0.00001 -0.00001 2.10213 A19 2.08930 -0.00001 0.00000 -0.00003 -0.00003 2.08928 A20 2.08353 0.00000 0.00000 0.00004 0.00004 2.08357 A21 2.10315 0.00000 0.00000 -0.00002 -0.00002 2.10313 A22 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A23 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A24 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A25 2.15193 0.00000 0.00000 0.00000 0.00000 2.15193 A26 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A27 1.97239 0.00000 0.00000 0.00000 0.00000 1.97238 A28 2.28102 -0.00001 0.00000 0.00003 0.00003 2.28106 A29 2.09603 -0.00004 0.00000 -0.00018 -0.00018 2.09585 D1 -0.53154 0.00000 0.00000 -0.00041 -0.00041 -0.53195 D2 2.91641 0.00000 0.00000 0.00003 0.00003 2.91644 D3 1.16886 -0.00002 0.00000 -0.00018 -0.00018 1.16868 D4 2.77223 0.00000 0.00000 -0.00049 -0.00049 2.77174 D5 -0.06300 0.00000 0.00000 -0.00005 -0.00005 -0.06306 D6 -1.81055 -0.00002 0.00000 -0.00027 -0.00027 -1.81082 D7 0.02253 -0.00001 0.00000 -0.00011 -0.00011 0.02242 D8 -2.99108 0.00000 0.00000 -0.00009 -0.00009 -2.99117 D9 3.00285 -0.00001 0.00000 -0.00002 -0.00002 3.00283 D10 -0.01076 0.00000 0.00000 -0.00001 -0.00001 -0.01076 D11 0.51088 0.00000 0.00000 0.00088 0.00088 0.51176 D12 -2.61895 0.00001 0.00000 0.00112 0.00112 -2.61783 D13 -2.92573 0.00000 0.00000 0.00043 0.00043 -2.92529 D14 0.22762 0.00000 0.00000 0.00067 0.00067 0.22830 D15 -1.21302 -0.00001 0.00000 0.00040 0.00040 -1.21262 D16 1.94033 0.00000 0.00000 0.00064 0.00064 1.94097 D17 -1.12109 -0.00002 0.00000 0.00054 0.00054 -1.12054 D18 0.97690 -0.00002 0.00000 0.00044 0.00044 0.97734 D19 3.03285 -0.00001 0.00000 0.00053 0.00053 3.03338 D20 -0.01161 -0.00001 0.00000 -0.00082 -0.00082 -0.01243 D21 -3.13712 0.00000 0.00000 -0.00077 -0.00077 -3.13790 D22 3.11777 -0.00001 0.00000 -0.00107 -0.00107 3.11670 D23 -0.00774 -0.00001 0.00000 -0.00103 -0.00103 -0.00877 D24 3.12252 0.00000 0.00000 -0.00022 -0.00022 3.12230 D25 -0.02116 0.00000 0.00000 -0.00022 -0.00022 -0.02139 D26 -0.00622 0.00000 0.00000 0.00005 0.00005 -0.00617 D27 3.13328 0.00000 0.00000 0.00004 0.00004 3.13333 D28 -0.47717 0.00001 0.00000 0.00035 0.00035 -0.47681 D29 3.03955 0.00000 0.00000 0.00044 0.00044 3.04000 D30 2.64869 0.00000 0.00000 0.00030 0.00030 2.64899 D31 -0.11778 0.00000 0.00000 0.00040 0.00040 -0.11738 D32 -3.13873 0.00000 0.00000 -0.00005 -0.00005 -3.13878 D33 -0.00743 0.00000 0.00000 -0.00007 -0.00007 -0.00750 D34 0.01991 0.00000 0.00000 0.00000 0.00000 0.01991 D35 -3.13198 0.00000 0.00000 -0.00002 -0.00002 -3.13200 D36 0.49167 0.00000 0.00000 0.00015 0.00015 0.49182 D37 -2.77937 0.00000 0.00000 0.00014 0.00014 -2.77924 D38 -3.04096 0.00000 0.00000 0.00005 0.00005 -3.04091 D39 -0.02882 0.00000 0.00000 0.00004 0.00004 -0.02878 D40 -1.84279 -0.00007 0.00000 -0.00219 -0.00219 -1.84497 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002687 0.001800 NO RMS Displacement 0.000686 0.001200 YES Predicted change in Energy=-9.154926D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.251119 -0.302863 -0.012428 2 6 0 -0.705791 -1.013366 1.095979 3 6 0 -1.123310 -2.432391 0.936984 4 6 0 -0.430839 -3.177586 -0.147574 5 6 0 0.558871 -2.394063 -0.919092 6 6 0 0.407732 -1.019718 -1.032297 7 1 0 -2.418713 -3.979545 1.636852 8 1 0 -0.264084 0.781439 -0.023752 9 1 0 -1.030778 -0.495644 2.000515 10 6 0 -2.069829 -2.959639 1.725443 11 6 0 -0.683065 -4.462999 -0.436333 12 1 0 1.146587 -2.947513 -1.652129 13 1 0 0.896599 -0.473827 -1.839782 14 1 0 -0.177819 -5.004227 -1.222636 15 16 0 1.917666 -2.344899 0.968003 16 8 0 2.279558 -3.713029 1.145851 17 8 0 1.032870 -1.475714 1.759868 18 1 0 -1.402785 -5.066342 0.096131 19 1 0 -2.561587 -2.410901 2.515890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392878 0.000000 3 C 2.489376 1.487694 0.000000 4 C 2.883505 2.511149 1.486976 0.000000 5 C 2.418934 2.750674 2.505239 1.479417 0.000000 6 C 1.410000 2.401985 2.866671 2.478372 1.387256 7 H 4.575651 3.467688 2.135783 2.789078 4.232329 8 H 1.084439 2.161072 3.462657 3.964470 3.400397 9 H 2.167250 1.091713 2.211482 3.488127 3.828196 10 C 3.658737 2.458617 1.339983 2.498396 3.771406 11 C 4.203927 3.774713 2.490619 1.341374 2.460886 12 H 3.411213 3.837229 3.481565 2.192007 1.090441 13 H 2.164650 3.387839 3.953029 3.454848 2.156162 14 H 4.855184 4.645611 3.488876 2.134571 2.729068 15 S 3.136046 2.944807 3.042393 2.730084 2.325913 16 O 4.401723 4.025292 3.641863 3.050557 2.994065 17 O 2.482991 1.917670 2.498297 2.945700 2.871388 18 H 4.901924 4.232270 2.778999 2.138100 3.466966 19 H 4.021751 2.722724 2.135895 3.495989 4.640759 6 7 8 9 10 6 C 0.000000 7 H 4.886074 0.000000 8 H 2.170868 5.483339 0.000000 9 H 3.397339 3.767782 2.513249 0.000000 10 C 4.184104 1.081562 4.507335 2.688227 0.000000 11 C 3.660764 2.746688 5.277300 4.668944 2.975984 12 H 2.155572 4.959219 4.306587 4.908603 4.664062 13 H 1.090422 5.947129 2.494162 4.296875 5.262109 14 H 4.031800 3.774685 5.909205 5.607456 4.056009 15 S 2.834997 4.682266 3.939239 3.630309 4.105087 16 O 3.937256 4.731369 5.295123 4.694714 4.452043 17 O 2.897399 4.265880 3.155651 2.297192 3.439471 18 H 4.574547 2.141742 5.958822 4.965516 2.745506 19 H 4.831343 1.803820 4.681809 2.505433 1.080623 11 12 13 14 15 11 C 0.000000 12 H 2.668798 0.000000 13 H 4.514256 2.493357 0.000000 14 H 1.080034 2.483665 4.696784 0.000000 15 S 3.636249 2.796927 3.525215 4.032616 0.000000 16 O 3.441350 3.114214 4.617251 3.649058 1.426316 17 O 4.085536 3.717640 3.738961 4.776139 1.471529 18 H 1.079601 3.747686 5.488727 1.800985 4.380846 19 H 4.056547 5.604542 5.889243 5.136562 4.739622 16 17 18 19 16 O 0.000000 17 O 2.633785 0.000000 18 H 4.061159 4.646832 0.000000 19 H 5.197040 3.790286 3.774841 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.394119 -2.055877 0.577394 2 6 0 -0.903357 -1.391841 -0.536088 3 6 0 -1.419542 -0.004219 -0.390180 4 6 0 -0.776310 0.800262 0.682276 5 6 0 0.270147 0.097464 1.456665 6 6 0 0.217268 -1.282769 1.585665 7 1 0 -2.824650 1.439423 -1.099502 8 1 0 -0.330208 -3.138182 0.600586 9 1 0 -1.195263 -1.941406 -1.433087 10 6 0 -2.404850 0.445828 -1.178964 11 6 0 -1.117525 2.067772 0.958457 12 1 0 0.820755 0.699325 2.180304 13 1 0 0.747493 -1.783581 2.396264 14 1 0 -0.648054 2.652208 1.735958 15 16 0 1.619809 0.123344 -0.437435 16 8 0 1.883033 1.511565 -0.632197 17 8 0 0.794944 -0.815124 -1.214784 18 1 0 -1.880749 2.612647 0.423539 19 1 0 -2.860355 -0.145190 -1.960604 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2953871 1.1016876 0.9365532 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 349.5573914784 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: "H:\TSLAB\exercise\3\DA ALT EXO TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000073 -0.000043 0.000762 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953540510835E-02 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 1.0003 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 0.000018333 0.000007016 -0.000023704 2 6 0.000009457 -0.000016016 0.000025070 3 6 -0.000003618 -0.000005504 0.000003823 4 6 -0.000003305 -0.000000235 -0.000000336 5 6 0.000007639 -0.000026531 0.000009252 6 6 -0.000003218 0.000029025 0.000009824 7 1 0.000000111 -0.000000070 0.000000213 8 1 -0.000002151 0.000000380 -0.000002638 9 1 -0.000006790 0.000002084 -0.000000279 10 6 -0.000002509 0.000000754 -0.000004099 11 6 0.000001381 -0.000000155 0.000001564 12 1 -0.000001221 -0.000000362 -0.000002699 13 1 -0.000001315 -0.000000003 -0.000000768 14 1 0.000000005 -0.000000014 -0.000000047 15 16 0.000020078 -0.000011016 -0.000022908 16 8 -0.000005057 -0.000001718 -0.000005062 17 8 -0.000028235 0.000022599 0.000012392 18 1 0.000000250 -0.000000193 0.000000323 19 1 0.000000164 -0.000000044 0.000000079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029025 RMS 0.000010641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041521 RMS 0.000008477 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05214 -0.00012 0.01041 0.01118 0.01241 Eigenvalues --- 0.01689 0.01821 0.01927 0.01991 0.02102 Eigenvalues --- 0.02443 0.02884 0.04014 0.04419 0.04549 Eigenvalues --- 0.05285 0.06657 0.07834 0.08288 0.08540 Eigenvalues --- 0.08596 0.10211 0.10455 0.10687 0.10807 Eigenvalues --- 0.10917 0.13698 0.14583 0.14890 0.15676 Eigenvalues --- 0.17939 0.20204 0.26036 0.26392 0.26848 Eigenvalues --- 0.26900 0.27278 0.27933 0.28010 0.28067 Eigenvalues --- 0.31872 0.37082 0.37404 0.39389 0.45865 Eigenvalues --- 0.50343 0.57910 0.61491 0.72710 0.75600 Eigenvalues --- 0.77264 Eigenvectors required to have negative eigenvalues: R6 D36 D28 D1 D11 1 -0.77811 0.20205 -0.19480 -0.18415 0.17621 D37 R19 D30 D4 D12 1 0.16741 0.16352 -0.14755 -0.14091 0.13980 RFO step: Lambda0=1.926711437D-08 Lambda=-1.25175940D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15266842 RMS(Int)= 0.01164424 Iteration 2 RMS(Cart)= 0.02302867 RMS(Int)= 0.00126509 Iteration 3 RMS(Cart)= 0.00028112 RMS(Int)= 0.00125585 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00125585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63216 0.00002 0.00000 -0.00193 -0.00123 2.63093 R2 2.66451 -0.00001 0.00000 0.00304 0.00421 2.66872 R3 2.04929 0.00000 0.00000 -0.00106 -0.00106 2.04823 R4 2.81133 0.00001 0.00000 0.00053 0.00025 2.81159 R5 2.06304 0.00000 0.00000 -0.00051 -0.00051 2.06253 R6 3.62387 -0.00002 0.00000 0.00492 0.00492 3.62879 R7 2.80998 0.00000 0.00000 -0.00222 -0.00341 2.80657 R8 2.53220 0.00000 0.00000 -0.00051 -0.00051 2.53169 R9 2.79569 0.00000 0.00000 -0.00182 -0.00254 2.79315 R10 2.53483 0.00000 0.00000 0.00122 0.00122 2.53605 R11 2.62153 0.00003 0.00000 -0.00096 -0.00052 2.62101 R12 2.06063 0.00000 0.00000 0.00078 0.00078 2.06142 R13 2.06060 0.00000 0.00000 0.00033 0.00033 2.06093 R14 2.04386 0.00000 0.00000 -0.00044 -0.00044 2.04341 R15 2.04208 0.00000 0.00000 -0.00033 -0.00033 2.04176 R16 2.04097 0.00000 0.00000 0.00056 0.00056 2.04153 R17 2.04015 0.00000 0.00000 0.00025 0.00025 2.04040 R18 2.69535 0.00000 0.00000 -0.00275 -0.00275 2.69260 R19 2.78079 0.00003 0.00000 -0.00188 -0.00188 2.77890 A1 2.05870 -0.00001 0.00000 -0.00316 -0.00435 2.05436 A2 2.11115 0.00000 0.00000 0.00520 0.00568 2.11683 A3 2.10177 0.00000 0.00000 0.00144 0.00195 2.10372 A4 2.08647 0.00000 0.00000 -0.01315 -0.01521 2.07126 A5 2.11134 0.00000 0.00000 0.01068 0.01157 2.12291 A6 1.67350 -0.00002 0.00000 -0.02433 -0.02393 1.64957 A7 2.04580 -0.00001 0.00000 -0.00348 -0.00252 2.04328 A8 1.63232 0.00000 0.00000 0.04636 0.04621 1.67852 A9 1.66834 0.00001 0.00000 -0.00102 -0.00109 1.66726 A10 2.01006 0.00000 0.00000 0.00420 -0.00165 2.00841 A11 2.10676 0.00000 0.00000 -0.00500 -0.00272 2.10403 A12 2.16630 0.00000 0.00000 0.00021 0.00250 2.16881 A13 2.01141 0.00000 0.00000 0.00054 -0.00536 2.00605 A14 2.15278 0.00000 0.00000 -0.00292 -0.00016 2.15263 A15 2.11888 0.00000 0.00000 0.00279 0.00555 2.12443 A16 2.08789 0.00000 0.00000 0.02353 0.01972 2.10762 A17 2.02899 0.00000 0.00000 -0.00310 -0.00140 2.02760 A18 2.10213 0.00000 0.00000 -0.00651 -0.00527 2.09687 A19 2.08928 0.00000 0.00000 0.00839 0.00699 2.09626 A20 2.08357 0.00000 0.00000 -0.00321 -0.00245 2.08113 A21 2.10313 0.00000 0.00000 -0.00378 -0.00315 2.09998 A22 2.15400 0.00000 0.00000 0.00028 0.00028 2.15428 A23 2.15561 0.00000 0.00000 0.00069 0.00069 2.15630 A24 1.97357 0.00000 0.00000 -0.00097 -0.00097 1.97260 A25 2.15193 0.00000 0.00000 0.00017 0.00017 2.15210 A26 2.15883 0.00000 0.00000 0.00004 0.00004 2.15887 A27 1.97238 0.00000 0.00000 -0.00026 -0.00027 1.97212 A28 2.28106 0.00000 0.00000 0.01245 0.01245 2.29351 A29 2.09585 -0.00004 0.00000 0.01830 0.01830 2.11415 D1 -0.53195 0.00000 0.00000 0.00364 0.00445 -0.52749 D2 2.91644 0.00000 0.00000 0.02676 0.02735 2.94379 D3 1.16868 -0.00001 0.00000 0.04099 0.04150 1.21018 D4 2.77174 0.00000 0.00000 -0.02066 -0.02042 2.75132 D5 -0.06306 0.00000 0.00000 0.00246 0.00248 -0.06058 D6 -1.81082 -0.00001 0.00000 0.01669 0.01663 -1.79419 D7 0.02242 0.00000 0.00000 -0.04277 -0.04290 -0.02048 D8 -2.99117 0.00000 0.00000 -0.05489 -0.05564 -3.04681 D9 3.00283 0.00000 0.00000 -0.01824 -0.01786 2.98497 D10 -0.01076 0.00000 0.00000 -0.03036 -0.03060 -0.04136 D11 0.51176 0.00000 0.00000 0.13355 0.13325 0.64501 D12 -2.61783 0.00000 0.00000 0.18557 0.18527 -2.43256 D13 -2.92529 0.00000 0.00000 0.11383 0.11398 -2.81132 D14 0.22830 0.00000 0.00000 0.16585 0.16600 0.39430 D15 -1.21262 0.00002 0.00000 0.13670 0.13691 -1.07571 D16 1.94097 0.00002 0.00000 0.18871 0.18893 2.12991 D17 -1.12054 0.00001 0.00000 0.01971 0.02096 -1.09959 D18 0.97734 0.00001 0.00000 0.01038 0.00903 0.98636 D19 3.03338 0.00001 0.00000 0.01337 0.01347 3.04686 D20 -0.01243 0.00000 0.00000 -0.21355 -0.21313 -0.22557 D21 -3.13790 0.00000 0.00000 -0.24246 -0.24231 2.90298 D22 3.11670 0.00000 0.00000 -0.26761 -0.26739 2.84931 D23 -0.00877 0.00000 0.00000 -0.29652 -0.29656 -0.30533 D24 3.12230 0.00000 0.00000 -0.04617 -0.04627 3.07603 D25 -0.02139 0.00000 0.00000 -0.04623 -0.04634 -0.06772 D26 -0.00617 0.00000 0.00000 0.01068 0.01079 0.00462 D27 3.13333 0.00000 0.00000 0.01061 0.01072 -3.13914 D28 -0.47681 0.00000 0.00000 0.18163 0.18133 -0.29549 D29 3.04000 0.00000 0.00000 0.14432 0.14364 -3.09955 D30 2.64899 0.00000 0.00000 0.20987 0.20993 2.85892 D31 -0.11738 0.00000 0.00000 0.17256 0.17224 0.05486 D32 -3.13878 0.00000 0.00000 0.00479 0.00498 -3.13380 D33 -0.00750 0.00000 0.00000 -0.00113 -0.00094 -0.00844 D34 0.01991 0.00000 0.00000 -0.02583 -0.02602 -0.00611 D35 -3.13200 0.00000 0.00000 -0.03174 -0.03194 3.11925 D36 0.49182 0.00000 0.00000 -0.04642 -0.04772 0.44410 D37 -2.77924 0.00000 0.00000 -0.03411 -0.03478 -2.81401 D38 -3.04091 0.00000 0.00000 -0.00641 -0.00742 -3.04832 D39 -0.02878 0.00000 0.00000 0.00590 0.00553 -0.02325 D40 -1.84497 0.00001 0.00000 0.00522 0.00522 -1.83975 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.461230 0.001800 NO RMS Displacement 0.168564 0.001200 NO Predicted change in Energy=-3.912553D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.215959 -0.297692 0.075143 2 6 0 -0.654705 -1.042656 1.166394 3 6 0 -1.150443 -2.426003 0.933520 4 6 0 -0.420934 -3.188414 -0.111605 5 6 0 0.475991 -2.378112 -0.962272 6 6 0 0.349734 -0.997825 -1.013064 7 1 0 -2.662785 -3.856431 1.410017 8 1 0 -0.187249 0.785310 0.107918 9 1 0 -0.931360 -0.568043 2.109504 10 6 0 -2.227986 -2.882130 1.585962 11 6 0 -0.541881 -4.514759 -0.276510 12 1 0 0.990909 -2.910890 -1.762878 13 1 0 0.782529 -0.435476 -1.841225 14 1 0 -0.005671 -5.069910 -1.032424 15 16 0 1.976532 -2.367060 0.862524 16 8 0 2.354464 -3.738818 0.937851 17 8 0 1.111851 -1.547646 1.724701 18 1 0 -1.171535 -5.139908 0.338756 19 1 0 -2.751338 -2.316363 2.343182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392228 0.000000 3 C 2.477857 1.487828 0.000000 4 C 2.903990 2.508426 1.485173 0.000000 5 C 2.425524 2.755564 2.498321 1.478072 0.000000 6 C 1.412228 2.400197 2.842430 2.491031 1.386979 7 H 4.520340 3.465410 2.135499 2.790605 4.202987 8 H 1.083878 2.163411 3.452809 3.986637 3.404766 9 H 2.173365 1.091445 2.209740 3.472780 3.833118 10 C 3.606958 2.456606 1.339713 2.498195 3.749536 11 C 4.244236 3.761675 2.489463 1.342019 2.464060 12 H 3.415209 3.844344 3.477221 2.190211 1.090855 13 H 2.165278 3.388227 3.924001 3.466782 2.154149 14 H 4.903569 4.634093 3.487934 2.135505 2.735452 15 S 3.115970 2.961384 3.128336 2.715031 2.362546 16 O 4.380945 4.046804 3.742710 3.017803 2.998441 17 O 2.458964 1.920271 2.552538 2.900615 2.883369 18 H 4.942638 4.211837 2.778394 2.138821 3.469082 19 H 3.955652 2.720850 2.135892 3.495316 4.620118 6 7 8 9 10 6 C 0.000000 7 H 4.808141 0.000000 8 H 2.173596 5.419363 0.000000 9 H 3.402403 3.781615 2.528164 0.000000 10 C 4.117059 1.081327 4.449645 2.703763 0.000000 11 C 3.702203 2.788549 5.325812 4.628318 2.996202 12 H 2.152474 4.930598 4.306951 4.917255 4.645088 13 H 1.090596 5.843261 2.495985 4.308509 5.176382 14 H 4.087611 3.807664 5.967994 5.567353 4.071978 15 S 2.835332 4.903187 3.897283 3.639678 4.297282 16 O 3.916383 5.040790 5.255171 4.714151 4.706677 17 O 2.894561 4.435921 3.121591 2.298348 3.599251 18 H 4.615032 2.240255 6.010849 4.908684 2.787323 19 H 4.756004 1.802900 4.603405 2.534472 1.080450 11 12 13 14 15 11 C 0.000000 12 H 2.670418 0.000000 13 H 4.565407 2.485404 0.000000 14 H 1.080333 2.487590 4.770052 0.000000 15 S 3.500345 2.856561 3.530852 3.850372 0.000000 16 O 3.235054 3.136668 4.594160 3.350228 1.424860 17 O 3.942517 3.746501 3.749827 4.610525 1.470531 18 H 1.079735 3.749874 5.540971 1.801187 4.227688 19 H 4.071540 5.587272 5.790960 5.149313 4.954561 16 17 18 19 16 O 0.000000 17 O 2.639026 0.000000 18 H 3.841176 4.476499 0.000000 19 H 5.483388 3.987189 3.806036 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.619768 -1.992220 0.538516 2 6 0 -1.076587 -1.255904 -0.551188 3 6 0 -1.472984 0.162334 -0.338808 4 6 0 -0.637937 0.910093 0.635508 5 6 0 0.257182 0.072428 1.461206 6 6 0 0.050838 -1.295001 1.567380 7 1 0 -2.921566 1.668793 -0.777606 8 1 0 -0.658664 -3.075395 0.542038 9 1 0 -1.436934 -1.741660 -1.459727 10 6 0 -2.557749 0.664194 -0.943996 11 6 0 -0.668375 2.245923 0.760594 12 1 0 0.850001 0.596851 2.211879 13 1 0 0.497172 -1.857031 2.388542 14 1 0 -0.055639 2.789932 1.464673 15 16 0 1.643382 -0.089588 -0.445054 16 8 0 2.098523 1.252841 -0.589827 17 8 0 0.681054 -0.880027 -1.227098 18 1 0 -1.294426 2.889576 0.160929 19 1 0 -3.158394 0.108750 -1.649744 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3451891 1.0920788 0.9047049 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 349.4177599867 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: "H:\TSLAB\exercise\3\DA ALT EXO TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997786 0.006574 -0.013311 0.064830 Ang= 7.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.102856052275E-01 A.U. after 17 cycles NFock= 16 Conv=0.45D-08 -V/T= 1.0003 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 -0.002729352 -0.000923122 0.000317437 2 6 -0.000654044 0.002038919 -0.001414111 3 6 -0.000651300 0.000055777 0.000326323 4 6 0.001079369 -0.000003048 -0.000503492 5 6 -0.000540968 0.003079027 -0.000954180 6 6 -0.000122053 -0.002776192 -0.001283930 7 1 0.000143892 0.000029883 -0.000050703 8 1 0.000506334 -0.000115100 0.000267939 9 1 0.000621713 0.000285131 -0.000192966 10 6 0.001088567 -0.000642422 0.000595012 11 6 -0.001044366 0.000529636 -0.000292350 12 1 0.000474902 0.000006646 0.000850298 13 1 0.000496577 0.000009111 0.000334843 14 1 0.000101594 0.000022406 0.000045003 15 16 -0.002411225 0.000945981 0.000890559 16 8 0.000915693 -0.000184998 0.000726397 17 8 0.002832909 -0.002570742 0.000478292 18 1 -0.000085356 0.000168371 -0.000077642 19 1 -0.000022886 0.000044736 -0.000062729 ------------------------------------------------------------------- Cartesian Forces: Max 0.003079027 RMS 0.001079360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003026796 RMS 0.000830541 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05201 0.00231 0.01042 0.01137 0.01243 Eigenvalues --- 0.01689 0.01821 0.01928 0.01994 0.02099 Eigenvalues --- 0.02462 0.02885 0.04023 0.04419 0.04549 Eigenvalues --- 0.05292 0.06655 0.07827 0.08278 0.08540 Eigenvalues --- 0.08595 0.10215 0.10469 0.10687 0.10808 Eigenvalues --- 0.10928 0.13674 0.14544 0.14856 0.15626 Eigenvalues --- 0.17934 0.20221 0.26023 0.26391 0.26848 Eigenvalues --- 0.26900 0.27264 0.27933 0.28013 0.28070 Eigenvalues --- 0.31932 0.37075 0.37403 0.39297 0.45856 Eigenvalues --- 0.50340 0.57897 0.61507 0.72694 0.75587 Eigenvalues --- 0.77266 Eigenvectors required to have negative eigenvalues: R6 D28 D36 D1 D37 1 0.77633 0.21130 -0.20859 0.18254 -0.17261 D30 D11 R19 D4 R2 1 0.16655 -0.16423 -0.16301 0.13651 0.13083 RFO step: Lambda0=1.551029536D-04 Lambda=-1.24412023D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11088595 RMS(Int)= 0.00251307 Iteration 2 RMS(Cart)= 0.00443385 RMS(Int)= 0.00056105 Iteration 3 RMS(Cart)= 0.00000395 RMS(Int)= 0.00056104 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63093 -0.00087 0.00000 0.00147 0.00181 2.63274 R2 2.66872 0.00057 0.00000 -0.00468 -0.00419 2.66454 R3 2.04823 -0.00009 0.00000 0.00073 0.00073 2.04896 R4 2.81159 -0.00021 0.00000 0.00073 0.00067 2.81226 R5 2.06253 -0.00020 0.00000 0.00013 0.00013 2.06266 R6 3.62879 0.00232 0.00000 -0.01502 -0.01502 3.61376 R7 2.80657 0.00038 0.00000 0.00395 0.00345 2.81002 R8 2.53169 -0.00055 0.00000 -0.00019 -0.00019 2.53150 R9 2.79315 0.00005 0.00000 0.00239 0.00203 2.79518 R10 2.53605 -0.00058 0.00000 -0.00113 -0.00113 2.53492 R11 2.62101 -0.00303 0.00000 0.00008 0.00023 2.62124 R12 2.06142 -0.00040 0.00000 -0.00095 -0.00095 2.06046 R13 2.06093 -0.00005 0.00000 -0.00023 -0.00023 2.06069 R14 2.04341 -0.00008 0.00000 0.00028 0.00028 2.04369 R15 2.04176 -0.00001 0.00000 0.00021 0.00021 2.04197 R16 2.04153 0.00001 0.00000 -0.00035 -0.00035 2.04118 R17 2.04040 -0.00009 0.00000 -0.00024 -0.00024 2.04017 R18 2.69260 0.00046 0.00000 0.00198 0.00198 2.69458 R19 2.77890 -0.00225 0.00000 0.00165 0.00165 2.78055 A1 2.05436 0.00096 0.00000 0.00376 0.00320 2.05755 A2 2.11683 -0.00055 0.00000 -0.00521 -0.00504 2.11178 A3 2.10372 -0.00048 0.00000 -0.00160 -0.00144 2.10228 A4 2.07126 -0.00077 0.00000 0.00790 0.00709 2.07835 A5 2.12291 -0.00037 0.00000 -0.00872 -0.00831 2.11460 A6 1.64957 0.00242 0.00000 0.02559 0.02575 1.67532 A7 2.04328 0.00109 0.00000 0.00376 0.00412 2.04741 A8 1.67852 -0.00117 0.00000 -0.03147 -0.03155 1.64698 A9 1.66726 -0.00120 0.00000 -0.00455 -0.00454 1.66272 A10 2.00841 -0.00059 0.00000 0.00326 0.00075 2.00916 A11 2.10403 0.00087 0.00000 0.00203 0.00301 2.10704 A12 2.16881 -0.00028 0.00000 -0.00323 -0.00225 2.16656 A13 2.00605 0.00058 0.00000 0.00760 0.00492 2.01098 A14 2.15263 -0.00087 0.00000 -0.00309 -0.00183 2.15080 A15 2.12443 0.00029 0.00000 -0.00429 -0.00303 2.12140 A16 2.10762 -0.00017 0.00000 -0.01229 -0.01404 2.09358 A17 2.02760 0.00004 0.00000 -0.00005 0.00073 2.02832 A18 2.09687 0.00018 0.00000 0.00332 0.00387 2.10073 A19 2.09626 -0.00025 0.00000 -0.00453 -0.00525 2.09102 A20 2.08113 0.00009 0.00000 0.00138 0.00175 2.08288 A21 2.09998 0.00012 0.00000 0.00185 0.00215 2.10213 A22 2.15428 -0.00016 0.00000 -0.00053 -0.00053 2.15375 A23 2.15630 0.00005 0.00000 -0.00044 -0.00044 2.15586 A24 1.97260 0.00011 0.00000 0.00098 0.00098 1.97358 A25 2.15210 0.00001 0.00000 -0.00011 -0.00011 2.15199 A26 2.15887 -0.00013 0.00000 -0.00027 -0.00027 2.15859 A27 1.97212 0.00011 0.00000 0.00044 0.00044 1.97255 A28 2.29351 -0.00032 0.00000 -0.00830 -0.00830 2.28521 A29 2.11415 0.00213 0.00000 -0.01305 -0.01305 2.10110 D1 -0.52749 -0.00038 0.00000 -0.01480 -0.01448 -0.54198 D2 2.94379 -0.00042 0.00000 -0.02586 -0.02561 2.91818 D3 1.21018 -0.00048 0.00000 -0.03519 -0.03492 1.17525 D4 2.75132 0.00021 0.00000 0.01040 0.01043 2.76175 D5 -0.06058 0.00017 0.00000 -0.00067 -0.00070 -0.06128 D6 -1.79419 0.00011 0.00000 -0.00999 -0.01001 -1.80421 D7 -0.02048 0.00012 0.00000 0.03229 0.03217 0.01169 D8 -3.04681 0.00060 0.00000 0.04499 0.04461 -3.00220 D9 2.98497 -0.00047 0.00000 0.00700 0.00710 2.99207 D10 -0.04136 0.00001 0.00000 0.01969 0.01954 -0.02182 D11 0.64501 -0.00014 0.00000 -0.07866 -0.07872 0.56629 D12 -2.43256 -0.00011 0.00000 -0.11247 -0.11262 -2.54518 D13 -2.81132 -0.00036 0.00000 -0.07051 -0.07040 -2.88172 D14 0.39430 -0.00032 0.00000 -0.10432 -0.10430 0.29000 D15 -1.07571 -0.00213 0.00000 -0.09183 -0.09170 -1.16742 D16 2.12991 -0.00210 0.00000 -0.12564 -0.12560 2.00431 D17 -1.09959 -0.00066 0.00000 -0.00629 -0.00570 -1.10528 D18 0.98636 -0.00121 0.00000 0.00129 0.00060 0.98696 D19 3.04686 -0.00050 0.00000 -0.00094 -0.00084 3.04602 D20 -0.22557 -0.00006 0.00000 0.13986 0.13993 -0.08563 D21 2.90298 0.00027 0.00000 0.15839 0.15841 3.06140 D22 2.84931 -0.00005 0.00000 0.17533 0.17536 3.02467 D23 -0.30533 0.00028 0.00000 0.19386 0.19384 -0.11149 D24 3.07603 0.00001 0.00000 0.03044 0.03039 3.10642 D25 -0.06772 0.00004 0.00000 0.03085 0.03079 -0.03693 D26 0.00462 0.00005 0.00000 -0.00689 -0.00683 -0.00222 D27 -3.13914 0.00009 0.00000 -0.00649 -0.00643 3.13762 D28 -0.29549 -0.00032 0.00000 -0.12641 -0.12643 -0.42192 D29 -3.09955 -0.00053 0.00000 -0.09842 -0.09868 3.08496 D30 2.85892 -0.00063 0.00000 -0.14461 -0.14458 2.71433 D31 0.05486 -0.00084 0.00000 -0.11663 -0.11683 -0.06197 D32 -3.13380 -0.00009 0.00000 -0.00276 -0.00268 -3.13648 D33 -0.00844 -0.00006 0.00000 0.00181 0.00189 -0.00655 D34 -0.00611 0.00026 0.00000 0.01708 0.01700 0.01089 D35 3.11925 0.00029 0.00000 0.02165 0.02157 3.14082 D36 0.44410 0.00017 0.00000 0.03788 0.03724 0.48134 D37 -2.81401 -0.00033 0.00000 0.02501 0.02463 -2.78938 D38 -3.04832 0.00036 0.00000 0.00798 0.00752 -3.04080 D39 -0.02325 -0.00014 0.00000 -0.00489 -0.00508 -0.02833 D40 -1.83975 -0.00219 0.00000 -0.02331 -0.02331 -1.86306 Item Value Threshold Converged? Maximum Force 0.003027 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.303363 0.001800 NO RMS Displacement 0.111044 0.001200 NO Predicted change in Energy=-6.954988D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.243185 -0.300296 0.014779 2 6 0 -0.683592 -1.022179 1.121979 3 6 0 -1.131491 -2.429202 0.936598 4 6 0 -0.426254 -3.179981 -0.135846 5 6 0 0.534009 -2.386690 -0.933629 6 6 0 0.385509 -1.010817 -1.028312 7 1 0 -2.507359 -3.939120 1.558158 8 1 0 -0.242895 0.783958 0.019213 9 1 0 -0.985709 -0.517512 2.041457 10 6 0 -2.126513 -2.934037 1.677967 11 6 0 -0.636588 -4.481709 -0.382167 12 1 0 1.100395 -2.933136 -1.688259 13 1 0 0.855422 -0.459142 -1.843152 14 1 0 -0.121605 -5.029245 -1.157871 15 16 0 1.934910 -2.354559 0.930579 16 8 0 2.316147 -3.720654 1.077758 17 8 0 1.056755 -1.505053 1.750467 18 1 0 -1.327867 -5.092983 0.178223 19 1 0 -2.629924 -2.380465 2.457553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393185 0.000000 3 C 2.484166 1.488185 0.000000 4 C 2.889427 2.510868 1.486999 0.000000 5 C 2.420031 2.751357 2.504686 1.479146 0.000000 6 C 1.410013 2.401428 2.859017 2.482081 1.387099 7 H 4.555167 3.467698 2.135229 2.788717 4.227170 8 H 1.084263 2.161582 3.457687 3.971206 3.400661 9 H 2.169319 1.091514 2.212809 3.484592 3.828120 10 C 3.640015 2.458932 1.339610 2.498257 3.768077 11 C 4.218596 3.772667 2.489349 1.341421 2.462420 12 H 3.411363 3.838204 3.482118 2.191250 1.090350 13 H 2.164273 3.387857 3.944106 3.458403 2.155454 14 H 4.873689 4.644364 3.488107 2.134741 2.731888 15 S 3.130939 2.944218 3.067315 2.719132 2.332129 16 O 4.402153 4.035115 3.684288 3.047281 3.000192 17 O 2.480705 1.912321 2.510947 2.926239 2.873137 18 H 4.916614 4.228145 2.776585 2.138018 3.467971 19 H 3.998846 2.723400 2.135645 3.495870 4.637955 6 7 8 9 10 6 C 0.000000 7 H 4.861427 0.000000 8 H 2.171041 5.459269 0.000000 9 H 3.398097 3.775765 2.516956 0.000000 10 C 4.163289 1.081476 4.485864 2.696879 0.000000 11 C 3.675497 2.749372 5.295597 4.659474 2.976461 12 H 2.154508 4.956523 4.305424 4.908956 4.663091 13 H 1.090472 5.915020 2.493993 4.299227 5.235965 14 H 4.052371 3.775845 5.932416 5.598045 4.056048 15 S 2.836113 4.757988 3.927303 3.624748 4.170077 16 O 3.937780 4.852290 5.287792 4.700115 4.551510 17 O 2.901112 4.320252 3.150540 2.287263 3.490050 18 H 4.588623 2.151004 5.978368 4.952135 2.747383 19 H 4.808329 1.803702 4.653707 2.519360 1.080564 11 12 13 14 15 11 C 0.000000 12 H 2.668533 0.000000 13 H 4.532286 2.490914 0.000000 14 H 1.080147 2.483600 4.723350 0.000000 15 S 3.586178 2.808822 3.528666 3.967975 0.000000 16 O 3.380714 3.122353 4.615506 3.557117 1.425910 17 O 4.034355 3.723729 3.748142 4.718780 1.471404 18 H 1.079611 3.747686 5.506831 1.801188 4.325589 19 H 4.056184 5.604327 5.859623 5.136047 4.813525 16 17 18 19 16 O 0.000000 17 O 2.635809 0.000000 18 H 3.996409 4.586024 0.000000 19 H 5.306934 3.854597 3.774711 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.497318 -2.031914 0.568730 2 6 0 -0.977055 -1.337598 -0.539756 3 6 0 -1.439673 0.066527 -0.369136 4 6 0 -0.716907 0.847390 0.669627 5 6 0 0.275256 0.082774 1.456296 6 6 0 0.148728 -1.292904 1.580968 7 1 0 -2.852685 1.545326 -0.982125 8 1 0 -0.481861 -3.115947 0.584831 9 1 0 -1.296297 -1.863987 -1.441090 10 6 0 -2.461017 0.543384 -1.093027 11 6 0 -0.938967 2.150654 0.896788 12 1 0 0.853688 0.651337 2.185004 13 1 0 0.647808 -1.822305 2.393238 14 1 0 -0.411372 2.720015 1.647913 15 16 0 1.626557 0.033685 -0.443809 16 8 0 1.984462 1.401737 -0.626995 17 8 0 0.739039 -0.843349 -1.223651 18 1 0 -1.653408 2.741542 0.343629 19 1 0 -2.977064 -0.031929 -1.848229 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3115800 1.0982518 0.9254757 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 349.5032669422 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: "H:\TSLAB\exercise\3\DA ALT EXO TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999292 -0.004290 0.007167 -0.036690 Ang= -4.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.960723583012E-02 A.U. after 16 cycles NFock= 15 Conv=0.62D-08 -V/T= 1.0003 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 0.000125947 0.000036959 0.000000286 2 6 -0.000026813 -0.000157878 -0.000019245 3 6 0.000024176 0.000124700 -0.000242826 4 6 0.000152305 0.000244649 0.000084251 5 6 -0.000061714 -0.000067508 0.000237699 6 6 -0.000079473 0.000002952 -0.000144648 7 1 -0.000021574 -0.000007377 0.000020723 8 1 -0.000034567 0.000019002 -0.000030417 9 1 -0.000103524 0.000050004 -0.000034102 10 6 0.000197142 -0.000083674 0.000393901 11 6 -0.000175451 -0.000048699 -0.000315773 12 1 0.000133152 -0.000032040 0.000098665 13 1 0.000030871 0.000004897 -0.000005773 14 1 -0.000005717 -0.000004778 0.000008619 15 16 -0.000000585 -0.000071631 -0.000055334 16 8 -0.000014474 0.000015452 0.000004642 17 8 -0.000126057 0.000004720 0.000017936 18 1 -0.000004350 -0.000027132 -0.000015258 19 1 -0.000009294 -0.000002617 -0.000003348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000393901 RMS 0.000111444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000221037 RMS 0.000086305 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04769 0.00250 0.01037 0.01135 0.01235 Eigenvalues --- 0.01690 0.01821 0.01929 0.01993 0.02101 Eigenvalues --- 0.02464 0.02884 0.04029 0.04418 0.04549 Eigenvalues --- 0.05304 0.06660 0.07834 0.08278 0.08540 Eigenvalues --- 0.08596 0.10213 0.10460 0.10687 0.10808 Eigenvalues --- 0.10921 0.13689 0.14591 0.14887 0.15677 Eigenvalues --- 0.17974 0.20256 0.26035 0.26394 0.26849 Eigenvalues --- 0.26900 0.27277 0.27933 0.28012 0.28069 Eigenvalues --- 0.31981 0.37086 0.37425 0.39385 0.45883 Eigenvalues --- 0.50342 0.57921 0.61510 0.72708 0.75599 Eigenvalues --- 0.77271 Eigenvectors required to have negative eigenvalues: R6 D28 D36 D1 D30 1 0.77690 0.21406 -0.20486 0.18104 0.17147 D37 R19 D11 D4 R2 1 -0.16982 -0.16770 -0.15635 0.13687 0.13252 RFO step: Lambda0=6.600080323D-07 Lambda=-1.19400763D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04718377 RMS(Int)= 0.00045965 Iteration 2 RMS(Cart)= 0.00081761 RMS(Int)= 0.00009544 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00009544 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63274 0.00008 0.00000 -0.00130 -0.00126 2.63148 R2 2.66454 -0.00002 0.00000 0.00092 0.00101 2.66554 R3 2.04896 0.00002 0.00000 0.00030 0.00030 2.04926 R4 2.81226 -0.00013 0.00000 -0.00113 -0.00118 2.81108 R5 2.06266 0.00002 0.00000 0.00045 0.00045 2.06311 R6 3.61376 -0.00013 0.00000 0.01442 0.01442 3.62819 R7 2.81002 0.00002 0.00000 -0.00022 -0.00031 2.80971 R8 2.53150 0.00014 0.00000 0.00086 0.00086 2.53236 R9 2.79518 -0.00015 0.00000 -0.00014 -0.00017 2.79501 R10 2.53492 0.00017 0.00000 0.00031 0.00031 2.53522 R11 2.62124 0.00000 0.00000 -0.00063 -0.00057 2.62066 R12 2.06046 0.00002 0.00000 0.00029 0.00029 2.06075 R13 2.06069 0.00002 0.00000 -0.00004 -0.00004 2.06065 R14 2.04369 0.00001 0.00000 0.00010 0.00010 2.04379 R15 2.04197 0.00000 0.00000 0.00008 0.00008 2.04205 R16 2.04118 -0.00001 0.00000 -0.00022 -0.00022 2.04097 R17 2.04017 0.00001 0.00000 -0.00002 -0.00002 2.04015 R18 2.69458 -0.00002 0.00000 0.00030 0.00030 2.69488 R19 2.78055 0.00005 0.00000 -0.00102 -0.00102 2.77953 A1 2.05755 -0.00005 0.00000 0.00104 0.00094 2.05850 A2 2.11178 0.00004 0.00000 -0.00003 0.00001 2.11179 A3 2.10228 0.00000 0.00000 -0.00076 -0.00070 2.10158 A4 2.07835 0.00009 0.00000 0.00790 0.00767 2.08602 A5 2.11460 -0.00006 0.00000 -0.00295 -0.00288 2.11172 A6 1.67532 0.00003 0.00000 -0.00244 -0.00237 1.67295 A7 2.04741 -0.00002 0.00000 -0.00176 -0.00167 2.04574 A8 1.64698 -0.00016 0.00000 -0.01316 -0.01314 1.63383 A9 1.66272 0.00008 0.00000 0.00515 0.00512 1.66784 A10 2.00916 -0.00007 0.00000 0.00135 0.00087 2.01003 A11 2.10704 -0.00012 0.00000 -0.00140 -0.00122 2.10583 A12 2.16656 0.00019 0.00000 0.00047 0.00066 2.16722 A13 2.01098 0.00002 0.00000 0.00119 0.00076 2.01174 A14 2.15080 0.00015 0.00000 0.00217 0.00237 2.15317 A15 2.12140 -0.00018 0.00000 -0.00340 -0.00320 2.11820 A16 2.09358 0.00005 0.00000 -0.00351 -0.00373 2.08984 A17 2.02832 -0.00003 0.00000 0.00067 0.00078 2.02911 A18 2.10073 -0.00003 0.00000 0.00093 0.00103 2.10176 A19 2.09102 -0.00006 0.00000 -0.00136 -0.00144 2.08957 A20 2.08288 0.00003 0.00000 0.00036 0.00041 2.08329 A21 2.10213 0.00002 0.00000 0.00101 0.00105 2.10318 A22 2.15375 0.00003 0.00000 0.00055 0.00055 2.15430 A23 2.15586 -0.00001 0.00000 -0.00029 -0.00029 2.15557 A24 1.97358 -0.00002 0.00000 -0.00026 -0.00026 1.97332 A25 2.15199 -0.00001 0.00000 -0.00005 -0.00005 2.15194 A26 2.15859 0.00003 0.00000 0.00046 0.00046 2.15905 A27 1.97255 -0.00003 0.00000 -0.00040 -0.00040 1.97215 A28 2.28521 -0.00003 0.00000 -0.00274 -0.00274 2.28247 A29 2.10110 -0.00014 0.00000 -0.00408 -0.00408 2.09702 D1 -0.54198 0.00001 0.00000 0.01060 0.01069 -0.53128 D2 2.91818 -0.00004 0.00000 -0.00063 -0.00057 2.91761 D3 1.17525 -0.00014 0.00000 -0.00458 -0.00455 1.17071 D4 2.76175 0.00004 0.00000 0.00895 0.00900 2.77075 D5 -0.06128 -0.00001 0.00000 -0.00228 -0.00226 -0.06354 D6 -1.80421 -0.00012 0.00000 -0.00623 -0.00624 -1.81044 D7 0.01169 0.00000 0.00000 0.00833 0.00834 0.02003 D8 -3.00220 0.00004 0.00000 0.00814 0.00810 -2.99411 D9 2.99207 -0.00003 0.00000 0.01004 0.01009 3.00216 D10 -0.02182 0.00001 0.00000 0.00985 0.00985 -0.01198 D11 0.56629 -0.00010 0.00000 -0.04651 -0.04653 0.51975 D12 -2.54518 -0.00016 0.00000 -0.06146 -0.06148 -2.60666 D13 -2.88172 -0.00006 0.00000 -0.03601 -0.03599 -2.91771 D14 0.29000 -0.00012 0.00000 -0.05096 -0.05094 0.23906 D15 -1.16742 -0.00005 0.00000 -0.03744 -0.03740 -1.20481 D16 2.00431 -0.00011 0.00000 -0.05239 -0.05235 1.95196 D17 -1.10528 -0.00007 0.00000 -0.01427 -0.01419 -1.11947 D18 0.98696 0.00001 0.00000 -0.00877 -0.00884 0.97812 D19 3.04602 -0.00003 0.00000 -0.01176 -0.01176 3.03425 D20 -0.08563 0.00015 0.00000 0.05945 0.05945 -0.02619 D21 3.06140 0.00016 0.00000 0.06792 0.06793 3.12932 D22 3.02467 0.00021 0.00000 0.07494 0.07496 3.09963 D23 -0.11149 0.00022 0.00000 0.08341 0.08344 -0.02805 D24 3.10642 0.00003 0.00000 0.01222 0.01221 3.11863 D25 -0.03693 0.00004 0.00000 0.01215 0.01215 -0.02478 D26 -0.00222 -0.00003 0.00000 -0.00415 -0.00414 -0.00636 D27 3.13762 -0.00002 0.00000 -0.00421 -0.00421 3.13341 D28 -0.42192 -0.00015 0.00000 -0.04246 -0.04246 -0.46439 D29 3.08496 -0.00014 0.00000 -0.03718 -0.03720 3.04776 D30 2.71433 -0.00015 0.00000 -0.05076 -0.05074 2.66359 D31 -0.06197 -0.00014 0.00000 -0.04547 -0.04548 -0.10745 D32 -3.13648 0.00000 0.00000 -0.00223 -0.00223 -3.13870 D33 -0.00655 0.00000 0.00000 -0.00111 -0.00111 -0.00765 D34 0.01089 0.00001 0.00000 0.00675 0.00674 0.01763 D35 3.14082 0.00001 0.00000 0.00786 0.00786 -3.13451 D36 0.48134 0.00005 0.00000 0.00651 0.00643 0.48777 D37 -2.78938 0.00001 0.00000 0.00666 0.00663 -2.78275 D38 -3.04080 0.00004 0.00000 0.00090 0.00085 -3.03996 D39 -0.02833 0.00000 0.00000 0.00105 0.00104 -0.02729 D40 -1.86306 0.00001 0.00000 0.01611 0.01611 -1.84695 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.135295 0.001800 NO RMS Displacement 0.047201 0.001200 NO Predicted change in Energy=-6.204747D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.249705 -0.301689 -0.006971 2 6 0 -0.703139 -1.014598 1.099945 3 6 0 -1.125212 -2.431626 0.936489 4 6 0 -0.430396 -3.177468 -0.145930 5 6 0 0.552659 -2.391972 -0.923241 6 6 0 0.403482 -1.017516 -1.031947 7 1 0 -2.435764 -3.971689 1.624344 8 1 0 -0.260021 0.782648 -0.015389 9 1 0 -1.024447 -0.499468 2.007316 10 6 0 -2.080226 -2.954545 1.717696 11 6 0 -0.673095 -4.466635 -0.426984 12 1 0 1.136942 -2.943991 -1.660182 13 1 0 0.889263 -0.470266 -1.840410 14 1 0 -0.165838 -5.008046 -1.211862 15 16 0 1.921205 -2.348923 0.962467 16 8 0 2.285126 -3.717026 1.134299 17 8 0 1.038626 -1.482389 1.758466 18 1 0 -1.386109 -5.073111 0.110915 19 1 0 -2.573186 -2.404514 2.506474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392517 0.000000 3 C 2.488626 1.487559 0.000000 4 C 2.884799 2.510896 1.486836 0.000000 5 C 2.419219 2.750903 2.505078 1.479058 0.000000 6 C 1.410545 2.401996 2.865546 2.479067 1.386796 7 H 4.572629 3.467185 2.135997 2.790369 4.232773 8 H 1.084419 2.161115 3.462108 3.965929 3.400420 9 H 2.167185 1.091751 2.211349 3.487270 3.828447 10 C 3.655534 2.457922 1.340067 2.498947 3.771355 11 C 4.207427 3.774781 2.490929 1.341583 2.460278 12 H 3.411401 3.837545 3.481746 2.191807 1.090501 13 H 2.164987 3.387880 3.951735 3.455677 2.155796 14 H 4.858867 4.645511 3.489090 2.134764 2.728256 15 S 3.137487 2.947288 3.047650 2.728563 2.330379 16 O 4.403679 4.029147 3.649902 3.050273 2.998447 17 O 2.484073 1.919954 2.501777 2.942455 2.873162 18 H 4.906299 4.232748 2.779762 2.138415 3.466526 19 H 4.017193 2.721629 2.135934 3.496320 4.640475 6 7 8 9 10 6 C 0.000000 7 H 4.883067 0.000000 8 H 2.171225 5.479626 0.000000 9 H 3.397717 3.767599 2.513863 0.000000 10 C 4.181080 1.081528 4.503704 2.688114 0.000000 11 C 3.663526 2.749531 5.281573 4.667728 2.977597 12 H 2.154982 4.960695 4.306354 4.908955 4.664798 13 H 1.090448 5.943087 2.494263 4.297457 5.258291 14 H 4.034951 3.777653 5.913760 5.606032 4.057592 15 S 2.837925 4.696236 3.939631 3.631675 4.116868 16 O 3.939615 4.753083 5.295907 4.697671 4.469678 17 O 2.899297 4.276212 3.156492 2.298767 3.449078 18 H 4.577841 2.146013 5.964389 4.964408 2.748065 19 H 4.827498 1.803628 4.676380 2.505385 1.080608 11 12 13 14 15 11 C 0.000000 12 H 2.667481 0.000000 13 H 4.517710 2.492618 0.000000 14 H 1.080032 2.481643 4.701038 0.000000 15 S 3.625696 2.801332 3.528509 4.019252 0.000000 16 O 3.427914 3.118499 4.619392 3.630211 1.426068 17 O 4.075770 3.719287 3.741472 4.764854 1.470865 18 H 1.079601 3.746428 5.492829 1.800843 4.368600 19 H 4.058061 5.605096 5.884324 5.138066 4.752536 16 17 18 19 16 O 0.000000 17 O 2.633809 0.000000 18 H 4.045275 4.635412 0.000000 19 H 5.216200 3.801975 3.777467 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.423888 -2.051435 0.573329 2 6 0 -0.925436 -1.377735 -0.537382 3 6 0 -1.423632 0.015735 -0.386138 4 6 0 -0.761774 0.811472 0.681301 5 6 0 0.269749 0.090564 1.458389 6 6 0 0.197570 -1.288639 1.584056 7 1 0 -2.823008 1.473035 -1.079326 8 1 0 -0.374289 -3.134520 0.594149 9 1 0 -1.225598 -1.920485 -1.435851 10 6 0 -2.412704 0.475981 -1.164399 11 6 0 -1.072814 2.088553 0.949930 12 1 0 0.828979 0.682608 2.183604 13 1 0 0.719717 -1.798696 2.394170 14 1 0 -0.589493 2.666333 1.723907 15 16 0 1.622372 0.100624 -0.439234 16 8 0 1.908769 1.484562 -0.629927 17 8 0 0.782157 -0.822562 -1.217185 18 1 0 -1.822788 2.648432 0.411773 19 1 0 -2.881308 -0.109663 -1.942310 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2974010 1.1007177 0.9342892 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 349.5081510685 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: "H:\TSLAB\exercise\3\DA ALT EXO TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999773 -0.002475 0.005150 -0.020546 Ang= -2.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953652018120E-02 A.U. after 16 cycles NFock= 15 Conv=0.29D-08 -V/T= 1.0003 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 -0.000140340 -0.000150009 0.000166306 2 6 -0.000320559 0.000385503 -0.000294073 3 6 -0.000059810 -0.000034394 0.000104683 4 6 -0.000033460 -0.000288890 0.000011705 5 6 -0.000012478 0.000193586 -0.000297993 6 6 0.000055774 -0.000164541 -0.000012358 7 1 0.000033735 0.000002051 -0.000011540 8 1 0.000051682 -0.000016781 0.000032449 9 1 0.000045965 -0.000016507 -0.000020076 10 6 0.000118787 -0.000068273 -0.000076091 11 6 -0.000099614 0.000146490 0.000064502 12 1 -0.000002119 -0.000003887 0.000036808 13 1 0.000018936 0.000005862 0.000040656 14 1 0.000018132 0.000001421 0.000001901 15 16 -0.000083169 0.000154741 0.000171646 16 8 0.000024279 0.000004526 -0.000005497 17 8 0.000399861 -0.000194846 0.000092406 18 1 -0.000014062 0.000034862 0.000002757 19 1 -0.000001538 0.000009088 -0.000008191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399861 RMS 0.000132834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000406675 RMS 0.000093887 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05421 0.00219 0.01035 0.01156 0.01248 Eigenvalues --- 0.01689 0.01823 0.01927 0.01989 0.02106 Eigenvalues --- 0.02460 0.02877 0.04024 0.04416 0.04548 Eigenvalues --- 0.05250 0.06662 0.07838 0.08293 0.08541 Eigenvalues --- 0.08595 0.10210 0.10457 0.10687 0.10808 Eigenvalues --- 0.10919 0.13698 0.14597 0.14890 0.15680 Eigenvalues --- 0.17941 0.20252 0.26036 0.26394 0.26848 Eigenvalues --- 0.26900 0.27279 0.27933 0.28012 0.28069 Eigenvalues --- 0.32006 0.37090 0.37408 0.39362 0.45878 Eigenvalues --- 0.50339 0.57926 0.61506 0.72650 0.75599 Eigenvalues --- 0.77262 Eigenvectors required to have negative eigenvalues: R6 D28 D36 D1 R19 1 -0.77313 -0.20688 0.20296 -0.18705 0.16853 D11 D37 D30 D4 R2 1 0.16751 0.16710 -0.16476 -0.13854 -0.13380 RFO step: Lambda0=4.926345523D-06 Lambda=-6.35287289D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01004355 RMS(Int)= 0.00002173 Iteration 2 RMS(Cart)= 0.00003854 RMS(Int)= 0.00000462 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000462 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63148 -0.00021 0.00000 0.00064 0.00064 2.63212 R2 2.66554 0.00012 0.00000 -0.00096 -0.00096 2.66459 R3 2.04926 -0.00002 0.00000 0.00002 0.00002 2.04928 R4 2.81108 0.00010 0.00000 0.00032 0.00032 2.81140 R5 2.06311 -0.00004 0.00000 -0.00007 -0.00007 2.06304 R6 3.62819 0.00041 0.00000 -0.00541 -0.00541 3.62278 R7 2.80971 -0.00001 0.00000 0.00026 0.00025 2.80997 R8 2.53236 -0.00014 0.00000 -0.00016 -0.00016 2.53220 R9 2.79501 0.00014 0.00000 0.00062 0.00061 2.79563 R10 2.53522 -0.00017 0.00000 -0.00038 -0.00038 2.53485 R11 2.62066 -0.00011 0.00000 0.00079 0.00079 2.62146 R12 2.06075 -0.00002 0.00000 -0.00014 -0.00014 2.06061 R13 2.06065 -0.00002 0.00000 -0.00004 -0.00004 2.06061 R14 2.04379 -0.00001 0.00000 0.00007 0.00007 2.04386 R15 2.04205 0.00000 0.00000 0.00003 0.00003 2.04208 R16 2.04097 0.00001 0.00000 0.00000 0.00000 2.04096 R17 2.04015 -0.00001 0.00000 0.00000 0.00000 2.04015 R18 2.69488 0.00000 0.00000 0.00039 0.00039 2.69527 R19 2.77953 -0.00022 0.00000 0.00103 0.00103 2.78056 A1 2.05850 0.00008 0.00000 0.00005 0.00004 2.05854 A2 2.11179 -0.00006 0.00000 -0.00062 -0.00062 2.11118 A3 2.10158 -0.00002 0.00000 0.00022 0.00022 2.10180 A4 2.08602 -0.00011 0.00000 0.00009 0.00008 2.08610 A5 2.11172 0.00006 0.00000 -0.00010 -0.00010 2.11162 A6 1.67295 0.00003 0.00000 0.00063 0.00063 1.67359 A7 2.04574 0.00004 0.00000 0.00001 0.00002 2.04575 A8 1.63383 0.00013 0.00000 -0.00048 -0.00048 1.63335 A9 1.66784 -0.00016 0.00000 -0.00016 -0.00017 1.66767 A10 2.01003 0.00009 0.00000 0.00003 0.00001 2.01004 A11 2.10583 0.00012 0.00000 0.00083 0.00084 2.10667 A12 2.16722 -0.00021 0.00000 -0.00082 -0.00081 2.16641 A13 2.01174 -0.00001 0.00000 -0.00038 -0.00040 2.01134 A14 2.15317 -0.00016 0.00000 -0.00032 -0.00031 2.15286 A15 2.11820 0.00017 0.00000 0.00067 0.00068 2.11887 A16 2.08984 -0.00008 0.00000 -0.00198 -0.00200 2.08785 A17 2.02911 0.00003 0.00000 -0.00007 -0.00007 2.02904 A18 2.10176 0.00006 0.00000 0.00039 0.00039 2.10215 A19 2.08957 0.00006 0.00000 -0.00023 -0.00024 2.08933 A20 2.08329 -0.00004 0.00000 0.00022 0.00022 2.08351 A21 2.10318 -0.00001 0.00000 -0.00008 -0.00007 2.10311 A22 2.15430 -0.00004 0.00000 -0.00029 -0.00029 2.15401 A23 2.15557 0.00001 0.00000 0.00005 0.00005 2.15562 A24 1.97332 0.00003 0.00000 0.00024 0.00024 1.97355 A25 2.15194 0.00001 0.00000 -0.00002 -0.00002 2.15192 A26 2.15905 -0.00004 0.00000 -0.00022 -0.00022 2.15883 A27 1.97215 0.00003 0.00000 0.00024 0.00024 1.97239 A28 2.28247 0.00005 0.00000 -0.00108 -0.00108 2.28139 A29 2.09702 0.00026 0.00000 -0.00127 -0.00127 2.09575 D1 -0.53128 0.00002 0.00000 -0.00173 -0.00173 -0.53301 D2 2.91761 0.00002 0.00000 -0.00172 -0.00172 2.91589 D3 1.17071 0.00017 0.00000 -0.00190 -0.00190 1.16880 D4 2.77075 0.00001 0.00000 0.00069 0.00069 2.77144 D5 -0.06354 0.00001 0.00000 0.00070 0.00070 -0.06284 D6 -1.81044 0.00016 0.00000 0.00052 0.00052 -1.80993 D7 0.02003 0.00006 0.00000 0.00259 0.00258 0.02262 D8 -2.99411 0.00002 0.00000 0.00341 0.00341 -2.99070 D9 3.00216 0.00006 0.00000 0.00010 0.00010 3.00226 D10 -0.01198 0.00002 0.00000 0.00092 0.00092 -0.01105 D11 0.51975 -0.00006 0.00000 -0.00636 -0.00636 0.51339 D12 -2.60666 -0.00003 0.00000 -0.00920 -0.00920 -2.61586 D13 -2.91771 -0.00005 0.00000 -0.00639 -0.00639 -2.92410 D14 0.23906 -0.00001 0.00000 -0.00923 -0.00923 0.22983 D15 -1.20481 -0.00015 0.00000 -0.00683 -0.00683 -1.21164 D16 1.95196 -0.00012 0.00000 -0.00967 -0.00967 1.94229 D17 -1.11947 0.00008 0.00000 -0.00201 -0.00201 -1.12149 D18 0.97812 -0.00001 0.00000 -0.00192 -0.00192 0.97620 D19 3.03425 0.00004 0.00000 -0.00199 -0.00199 3.03226 D20 -0.02619 0.00002 0.00000 0.01252 0.01252 -0.01366 D21 3.12932 0.00006 0.00000 0.01481 0.01481 -3.13905 D22 3.09963 -0.00001 0.00000 0.01549 0.01549 3.11511 D23 -0.02805 0.00003 0.00000 0.01778 0.01777 -0.01027 D24 3.11863 0.00000 0.00000 0.00333 0.00333 3.12196 D25 -0.02478 -0.00001 0.00000 0.00314 0.00314 -0.02164 D26 -0.00636 0.00003 0.00000 0.00022 0.00022 -0.00614 D27 3.13341 0.00003 0.00000 0.00003 0.00003 3.13344 D28 -0.46439 0.00005 0.00000 -0.01202 -0.01202 -0.47640 D29 3.04776 0.00000 0.00000 -0.00741 -0.00741 3.04035 D30 2.66359 0.00001 0.00000 -0.01427 -0.01427 2.64933 D31 -0.10745 -0.00004 0.00000 -0.00966 -0.00966 -0.11711 D32 -3.13870 -0.00001 0.00000 -0.00013 -0.00014 -3.13884 D33 -0.00765 -0.00001 0.00000 0.00008 0.00008 -0.00757 D34 0.01763 0.00003 0.00000 0.00230 0.00230 0.01993 D35 -3.13451 0.00004 0.00000 0.00252 0.00252 -3.13199 D36 0.48777 -0.00007 0.00000 0.00424 0.00423 0.49200 D37 -2.78275 -0.00004 0.00000 0.00342 0.00342 -2.77934 D38 -3.03996 -0.00003 0.00000 -0.00070 -0.00070 -3.04066 D39 -0.02729 0.00001 0.00000 -0.00151 -0.00151 -0.02881 D40 -1.84695 -0.00003 0.00000 0.00257 0.00257 -1.84438 Item Value Threshold Converged? Maximum Force 0.000407 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.029700 0.001800 NO RMS Displacement 0.010045 0.001200 NO Predicted change in Energy=-7.190176D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.251427 -0.302953 -0.011804 2 6 0 -0.705000 -1.013816 1.096796 3 6 0 -1.123208 -2.432594 0.937074 4 6 0 -0.430674 -3.177703 -0.147494 5 6 0 0.558533 -2.393863 -0.919271 6 6 0 0.407000 -1.019578 -1.032163 7 1 0 -2.420281 -3.979018 1.635473 8 1 0 -0.264196 0.781349 -0.022699 9 1 0 -1.029145 -0.496664 2.001962 10 6 0 -2.070606 -2.959438 1.724742 11 6 0 -0.682456 -4.463245 -0.436112 12 1 0 1.146132 -2.947037 -1.652594 13 1 0 0.895487 -0.473426 -1.839712 14 1 0 -0.177154 -5.004320 -1.222481 15 16 0 1.917859 -2.344834 0.967469 16 8 0 2.279815 -3.712921 1.145202 17 8 0 1.033737 -1.475264 1.759440 18 1 0 -1.401826 -5.066840 0.096543 19 1 0 -2.562424 -2.410659 2.515122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392857 0.000000 3 C 2.489126 1.487731 0.000000 4 C 2.883528 2.511160 1.486970 0.000000 5 C 2.418975 2.750559 2.505149 1.479383 0.000000 6 C 1.410040 2.401885 2.866366 2.478274 1.387216 7 H 4.575030 3.467677 2.135786 2.789195 4.232347 8 H 1.084432 2.161063 3.462441 3.964516 3.400397 9 H 2.167401 1.091715 2.211484 3.488023 3.828014 10 C 3.658131 2.458586 1.339981 2.498457 3.771346 11 C 4.204028 3.774769 2.490671 1.341384 2.460861 12 H 3.411238 3.837080 3.481514 2.191996 1.090429 13 H 2.164653 3.387723 3.952723 3.454768 2.156114 14 H 4.855318 4.645621 3.488907 2.134572 2.729039 15 S 3.135930 2.944100 3.042485 2.729912 2.325932 16 O 4.401561 4.024505 3.641857 3.050291 2.994124 17 O 2.482593 1.917091 2.499035 2.946048 2.871435 18 H 4.902018 4.232385 2.779095 2.138113 3.466942 19 H 4.021006 2.722654 2.135898 3.496033 4.640659 6 7 8 9 10 6 C 0.000000 7 H 4.885497 0.000000 8 H 2.170912 5.482639 0.000000 9 H 3.397333 3.767806 2.513507 0.000000 10 C 4.183554 1.081565 4.506680 2.688262 0.000000 11 C 3.660743 2.746993 5.277463 4.668850 2.976186 12 H 2.155539 4.959401 4.306558 4.908354 4.664114 13 H 1.090429 5.946461 2.494166 4.296884 5.261492 14 H 4.031827 3.775018 5.909401 5.607307 4.056208 15 S 2.835053 4.683614 3.938885 3.629152 4.105978 16 O 3.937316 4.733083 5.294757 4.693354 4.453063 17 O 2.897154 4.267831 3.154830 2.296074 3.441064 18 H 4.574512 2.142174 5.959005 4.965483 2.745804 19 H 4.830717 1.803812 4.680952 2.505525 1.080622 11 12 13 14 15 11 C 0.000000 12 H 2.668792 0.000000 13 H 4.514272 2.493309 0.000000 14 H 1.080032 2.483645 4.696864 0.000000 15 S 3.635841 2.796952 3.525291 4.032099 0.000000 16 O 3.440725 3.114399 4.617403 3.648332 1.426276 17 O 4.085804 3.717624 3.738541 4.776227 1.471408 18 H 1.079602 3.747684 5.488733 1.800987 4.380426 19 H 4.056744 5.604547 5.888515 5.136757 4.740516 16 17 18 19 16 O 0.000000 17 O 2.633840 0.000000 18 H 4.060451 4.647215 0.000000 19 H 5.198062 3.791885 3.775157 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.394356 -2.055477 0.577930 2 6 0 -0.902651 -1.391714 -0.536120 3 6 0 -1.419580 -0.004322 -0.390279 4 6 0 -0.776251 0.800767 0.681654 5 6 0 0.269831 0.098157 1.456654 6 6 0 0.216654 -1.281974 1.586182 7 1 0 -2.826441 1.437970 -1.098881 8 1 0 -0.330180 -3.137754 0.601340 9 1 0 -1.193793 -1.941218 -1.433406 10 6 0 -2.405821 0.444728 -1.178461 11 6 0 -1.117094 2.068581 0.956948 12 1 0 0.820359 0.700211 2.180177 13 1 0 0.746610 -1.782547 2.397113 14 1 0 -0.647535 2.653368 1.734127 15 16 0 1.619871 0.123154 -0.437212 16 8 0 1.883059 1.511237 -0.632719 17 8 0 0.795707 -0.816174 -1.214037 18 1 0 -1.880063 2.613357 0.421561 19 1 0 -2.861403 -0.146836 -1.959640 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955832 1.1016992 0.9364454 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 349.5602926393 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: "H:\TSLAB\exercise\3\DA ALT EXO TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.000417 0.001102 -0.007627 Ang= 0.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953554006463E-02 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 1.0003 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 0.000112634 0.000023848 -0.000097485 2 6 -0.000017766 -0.000044652 0.000093482 3 6 0.000000206 -0.000020447 0.000032355 4 6 -0.000028102 -0.000024433 -0.000002420 5 6 0.000032031 -0.000073947 0.000030388 6 6 -0.000021812 0.000137710 0.000028553 7 1 0.000002285 0.000000914 -0.000000545 8 1 -0.000016548 0.000000598 -0.000015078 9 1 -0.000028512 0.000021500 -0.000014323 10 6 0.000008427 -0.000007211 -0.000011555 11 6 -0.000005690 0.000010634 0.000014868 12 1 -0.000000253 -0.000003651 -0.000007514 13 1 -0.000011151 0.000000588 -0.000005068 14 1 0.000000240 -0.000000360 -0.000000618 15 16 0.000117526 -0.000052259 -0.000114843 16 8 -0.000004181 -0.000026163 0.000001384 17 8 -0.000143531 0.000055825 0.000066328 18 1 0.000003277 0.000001101 0.000001284 19 1 0.000000918 0.000000406 0.000000808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143531 RMS 0.000046967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000175520 RMS 0.000029646 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05489 0.00232 0.01054 0.01181 0.01256 Eigenvalues --- 0.01687 0.01844 0.01922 0.01979 0.02097 Eigenvalues --- 0.02469 0.02913 0.04018 0.04415 0.04547 Eigenvalues --- 0.05205 0.06690 0.07846 0.08310 0.08541 Eigenvalues --- 0.08595 0.10211 0.10454 0.10687 0.10808 Eigenvalues --- 0.10917 0.13711 0.14596 0.14891 0.15691 Eigenvalues --- 0.17939 0.20386 0.26037 0.26394 0.26848 Eigenvalues --- 0.26899 0.27276 0.27933 0.28013 0.28070 Eigenvalues --- 0.31926 0.37097 0.37394 0.39357 0.45856 Eigenvalues --- 0.50342 0.57929 0.61562 0.72644 0.75599 Eigenvalues --- 0.77262 Eigenvectors required to have negative eigenvalues: R6 D28 D36 D1 R19 1 -0.77691 -0.21269 0.20341 -0.17417 0.17167 D37 D30 D11 R2 D4 1 0.17020 -0.16528 0.14980 -0.13476 -0.13424 RFO step: Lambda0=1.749391054D-07 Lambda=-4.78320977D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00085961 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63212 0.00011 0.00000 0.00003 0.00003 2.63215 R2 2.66459 -0.00007 0.00000 -0.00006 -0.00006 2.66453 R3 2.04928 0.00000 0.00000 0.00002 0.00002 2.04930 R4 2.81140 0.00001 0.00000 -0.00009 -0.00009 2.81132 R5 2.06304 0.00001 0.00000 0.00000 0.00000 2.06304 R6 3.62278 -0.00004 0.00000 0.00133 0.00133 3.62411 R7 2.80997 -0.00002 0.00000 0.00001 0.00001 2.80998 R8 2.53220 -0.00001 0.00000 0.00001 0.00001 2.53220 R9 2.79563 0.00003 0.00000 0.00006 0.00006 2.79569 R10 2.53485 -0.00001 0.00000 -0.00002 -0.00002 2.53483 R11 2.62146 0.00010 0.00000 0.00007 0.00007 2.62153 R12 2.06061 0.00001 0.00000 0.00003 0.00003 2.06064 R13 2.06061 0.00000 0.00000 -0.00001 -0.00001 2.06060 R14 2.04386 0.00000 0.00000 -0.00001 -0.00001 2.04386 R15 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R16 2.04096 0.00000 0.00000 0.00001 0.00001 2.04097 R17 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R18 2.69527 0.00002 0.00000 0.00008 0.00008 2.69535 R19 2.78056 0.00018 0.00000 0.00025 0.00025 2.78081 A1 2.05854 -0.00001 0.00000 0.00018 0.00018 2.05873 A2 2.11118 0.00001 0.00000 -0.00002 -0.00002 2.11116 A3 2.10180 0.00000 0.00000 -0.00005 -0.00005 2.10175 A4 2.08610 0.00002 0.00000 0.00039 0.00039 2.08649 A5 2.11162 -0.00001 0.00000 -0.00030 -0.00030 2.11132 A6 1.67359 -0.00002 0.00000 -0.00016 -0.00016 1.67342 A7 2.04575 -0.00001 0.00000 0.00005 0.00005 2.04581 A8 1.63335 -0.00004 0.00000 -0.00114 -0.00114 1.63222 A9 1.66767 0.00005 0.00000 0.00081 0.00081 1.66848 A10 2.01004 -0.00001 0.00000 0.00002 0.00002 2.01006 A11 2.10667 0.00002 0.00000 0.00009 0.00009 2.10675 A12 2.16641 -0.00001 0.00000 -0.00011 -0.00011 2.16630 A13 2.01134 0.00000 0.00000 0.00009 0.00009 2.01143 A14 2.15286 -0.00002 0.00000 -0.00008 -0.00008 2.15278 A15 2.11887 0.00002 0.00000 -0.00001 -0.00001 2.11886 A16 2.08785 0.00001 0.00000 0.00009 0.00009 2.08793 A17 2.02904 -0.00001 0.00000 -0.00005 -0.00005 2.02899 A18 2.10215 -0.00001 0.00000 -0.00002 -0.00002 2.10213 A19 2.08933 -0.00001 0.00000 -0.00006 -0.00006 2.08928 A20 2.08351 0.00001 0.00000 0.00006 0.00006 2.08357 A21 2.10311 0.00001 0.00000 0.00003 0.00003 2.10314 A22 2.15401 0.00000 0.00000 0.00000 0.00000 2.15400 A23 2.15562 0.00000 0.00000 -0.00001 -0.00001 2.15561 A24 1.97355 0.00000 0.00000 0.00002 0.00002 1.97357 A25 2.15192 0.00000 0.00000 0.00001 0.00001 2.15194 A26 2.15883 0.00000 0.00000 -0.00001 -0.00001 2.15883 A27 1.97239 0.00000 0.00000 -0.00001 -0.00001 1.97238 A28 2.28139 -0.00001 0.00000 -0.00037 -0.00037 2.28102 A29 2.09575 -0.00003 0.00000 0.00026 0.00026 2.09601 D1 -0.53301 0.00001 0.00000 0.00118 0.00118 -0.53183 D2 2.91589 0.00001 0.00000 0.00063 0.00063 2.91652 D3 1.16880 -0.00004 0.00000 -0.00016 -0.00016 1.16864 D4 2.77144 0.00001 0.00000 0.00036 0.00036 2.77180 D5 -0.06284 0.00000 0.00000 -0.00020 -0.00020 -0.06304 D6 -1.80993 -0.00005 0.00000 -0.00099 -0.00099 -1.81092 D7 0.02262 -0.00001 0.00000 -0.00021 -0.00021 0.02240 D8 -2.99070 -0.00001 0.00000 -0.00053 -0.00053 -2.99122 D9 3.00226 0.00000 0.00000 0.00061 0.00061 3.00287 D10 -0.01105 0.00000 0.00000 0.00030 0.00030 -0.01076 D11 0.51339 -0.00001 0.00000 -0.00167 -0.00167 0.51172 D12 -2.61586 -0.00001 0.00000 -0.00190 -0.00190 -2.61776 D13 -2.92410 -0.00001 0.00000 -0.00120 -0.00120 -2.92531 D14 0.22983 -0.00001 0.00000 -0.00143 -0.00143 0.22840 D15 -1.21164 0.00003 0.00000 -0.00088 -0.00088 -1.21252 D16 1.94229 0.00003 0.00000 -0.00111 -0.00111 1.94118 D17 -1.12149 0.00002 0.00000 0.00105 0.00105 -1.12044 D18 0.97620 0.00003 0.00000 0.00125 0.00125 0.97745 D19 3.03226 0.00002 0.00000 0.00124 0.00124 3.03350 D20 -0.01366 0.00001 0.00000 0.00111 0.00111 -0.01255 D21 -3.13905 0.00000 0.00000 0.00105 0.00105 -3.13800 D22 3.11511 0.00001 0.00000 0.00135 0.00135 3.11647 D23 -0.01027 0.00000 0.00000 0.00129 0.00129 -0.00898 D24 3.12196 0.00000 0.00000 0.00028 0.00028 3.12224 D25 -0.02164 0.00000 0.00000 0.00017 0.00017 -0.02147 D26 -0.00614 0.00000 0.00000 0.00002 0.00002 -0.00612 D27 3.13344 0.00000 0.00000 -0.00008 -0.00008 3.13336 D28 -0.47640 0.00000 0.00000 -0.00019 -0.00019 -0.47660 D29 3.04035 0.00000 0.00000 -0.00023 -0.00023 3.04011 D30 2.64933 0.00000 0.00000 -0.00013 -0.00013 2.64920 D31 -0.11711 0.00001 0.00000 -0.00017 -0.00017 -0.11728 D32 -3.13884 0.00000 0.00000 0.00006 0.00006 -3.13878 D33 -0.00757 0.00000 0.00000 0.00005 0.00005 -0.00752 D34 0.01993 0.00000 0.00000 0.00000 0.00000 0.01992 D35 -3.13199 -0.00001 0.00000 -0.00002 -0.00002 -3.13201 D36 0.49200 0.00000 0.00000 -0.00034 -0.00034 0.49166 D37 -2.77934 0.00000 0.00000 -0.00002 -0.00002 -2.77936 D38 -3.04066 0.00000 0.00000 -0.00030 -0.00030 -3.04096 D39 -0.02881 0.00000 0.00000 0.00001 0.00002 -0.02879 D40 -1.84438 0.00002 0.00000 -0.00042 -0.00042 -1.84480 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.003150 0.001800 NO RMS Displacement 0.000860 0.001200 YES Predicted change in Energy=-1.516902D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.251179 -0.302782 -0.012064 2 6 0 -0.705830 -1.013469 1.096228 3 6 0 -1.123292 -2.432481 0.937055 4 6 0 -0.430833 -3.177504 -0.147629 5 6 0 0.558709 -2.393825 -0.919200 6 6 0 0.407597 -1.019456 -1.032119 7 1 0 -2.418739 -3.979729 1.636637 8 1 0 -0.264137 0.781523 -0.023218 9 1 0 -1.030812 -0.495878 2.000841 10 6 0 -2.069848 -2.959841 1.725396 11 6 0 -0.682945 -4.462924 -0.436465 12 1 0 1.146329 -2.947151 -1.652412 13 1 0 0.896400 -0.473416 -1.839542 14 1 0 -0.177713 -5.004037 -1.222857 15 16 0 1.917898 -2.344991 0.967789 16 8 0 2.279701 -3.713197 1.145258 17 8 0 1.033012 -1.476049 1.759845 18 1 0 -1.402536 -5.066393 0.096031 19 1 0 -2.561618 -2.411224 2.515920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392873 0.000000 3 C 2.489382 1.487684 0.000000 4 C 2.883519 2.511146 1.486977 0.000000 5 C 2.418941 2.750708 2.505255 1.479415 0.000000 6 C 1.410007 2.402003 2.866689 2.478399 1.387255 7 H 4.575638 3.467679 2.135784 2.789075 4.232326 8 H 1.084440 2.161076 3.462671 3.964488 3.400397 9 H 2.167233 1.091713 2.211475 3.488125 3.828240 10 C 3.658727 2.458609 1.339984 2.498393 3.771415 11 C 4.203964 3.774707 2.490615 1.341376 2.460875 12 H 3.411224 3.837270 3.481580 2.192002 1.090443 13 H 2.164654 3.387853 3.953047 3.454882 2.156163 14 H 4.855225 4.645610 3.488874 2.134574 2.729053 15 S 3.136180 2.945063 3.042604 2.730160 2.326050 16 O 4.401781 4.025460 3.641970 3.050495 2.994084 17 O 2.483015 1.917796 2.498278 2.945548 2.871334 18 H 4.901968 4.232255 2.778991 2.138101 3.466958 19 H 4.021735 2.722717 2.135895 3.495986 4.640775 6 7 8 9 10 6 C 0.000000 7 H 4.886067 0.000000 8 H 2.170860 5.483334 0.000000 9 H 3.397352 3.767785 2.513237 0.000000 10 C 4.184102 1.081562 4.507332 2.688229 0.000000 11 C 3.660813 2.746672 5.277347 4.668931 2.975971 12 H 2.155573 4.959210 4.306587 4.908659 4.664069 13 H 1.090422 5.947117 2.494143 4.296882 5.262102 14 H 4.031855 3.774666 5.909256 5.607451 4.055996 15 S 2.835081 4.682536 3.939348 3.630607 4.105378 16 O 3.937256 4.731577 5.295183 4.694961 4.452266 17 O 2.897358 4.265932 3.155716 2.297430 3.439559 18 H 4.574604 2.141722 5.958884 4.965489 2.745487 19 H 4.831338 1.803818 4.681802 2.505438 1.080623 11 12 13 14 15 11 C 0.000000 12 H 2.668770 0.000000 13 H 4.514325 2.493361 0.000000 14 H 1.080035 2.483624 4.696866 0.000000 15 S 3.636200 2.797028 3.525246 4.032498 0.000000 16 O 3.441106 3.114212 4.617222 3.648715 1.426318 17 O 4.085304 3.717590 3.738920 4.775884 1.471542 18 H 1.079601 3.747660 5.488806 1.800985 4.380785 19 H 4.056533 5.604558 5.889230 5.136548 4.739953 16 17 18 19 16 O 0.000000 17 O 2.633777 0.000000 18 H 4.060897 4.646584 0.000000 19 H 5.197327 3.790457 3.774818 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.394702 -2.055830 0.577270 2 6 0 -0.903900 -1.391601 -0.536109 3 6 0 -1.419628 -0.003828 -0.390116 4 6 0 -0.776033 0.800433 0.682288 5 6 0 0.270181 0.097274 1.456673 6 6 0 0.216971 -1.282957 1.585556 7 1 0 -2.824488 1.440208 -1.099132 8 1 0 -0.331076 -3.138155 0.600409 9 1 0 -1.196082 -1.941060 -1.433083 10 6 0 -2.404964 0.446506 -1.178703 11 6 0 -1.116751 2.068084 0.958443 12 1 0 0.820964 0.698940 2.180345 13 1 0 0.747114 -1.783972 2.396082 14 1 0 -0.647022 2.652367 1.735902 15 16 0 1.619965 0.122922 -0.437511 16 8 0 1.883449 1.511122 -0.632092 17 8 0 0.794632 -0.815178 -1.214833 18 1 0 -1.879780 2.613238 0.423530 19 1 0 -2.860756 -0.144359 -1.960290 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954216 1.1016500 0.9364937 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 349.5557394249 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: "H:\TSLAB\exercise\3\DA ALT EXO TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000268 -0.000066 0.000146 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953540846598E-02 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 1.0003 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 0.000007583 0.000004357 -0.000007170 2 6 0.000007426 -0.000006737 0.000004295 3 6 -0.000007234 -0.000004365 -0.000003239 4 6 -0.000001596 0.000000845 -0.000001587 5 6 0.000005972 -0.000011175 0.000001588 6 6 0.000001151 0.000003448 0.000005967 7 1 0.000000345 -0.000000032 0.000000301 8 1 -0.000001150 -0.000000004 -0.000000230 9 1 -0.000000437 -0.000000977 0.000001515 10 6 -0.000000470 0.000000024 -0.000001451 11 6 0.000001825 -0.000000869 0.000002126 12 1 -0.000001287 0.000000819 -0.000001127 13 1 -0.000000701 -0.000000207 -0.000000140 14 1 -0.000000266 0.000000156 -0.000000133 15 16 -0.000017219 0.000002487 -0.000009548 16 8 -0.000000886 0.000002748 -0.000003555 17 8 0.000006707 0.000009488 0.000012371 18 1 0.000000238 0.000000018 0.000000138 19 1 -0.000000002 -0.000000022 -0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017219 RMS 0.000004719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065327 RMS 0.000007962 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05416 0.00216 0.01059 0.01197 0.01222 Eigenvalues --- 0.01687 0.01854 0.01929 0.01979 0.02097 Eigenvalues --- 0.02463 0.02923 0.04026 0.04416 0.04549 Eigenvalues --- 0.05339 0.06743 0.07866 0.08311 0.08541 Eigenvalues --- 0.08596 0.10208 0.10455 0.10687 0.10808 Eigenvalues --- 0.10917 0.13715 0.14601 0.14890 0.15707 Eigenvalues --- 0.17941 0.20425 0.26037 0.26393 0.26848 Eigenvalues --- 0.26899 0.27274 0.27933 0.28014 0.28070 Eigenvalues --- 0.31704 0.37094 0.37390 0.39347 0.45842 Eigenvalues --- 0.50342 0.57934 0.61541 0.72632 0.75598 Eigenvalues --- 0.77259 Eigenvectors required to have negative eigenvalues: R6 D28 D36 R19 D1 1 -0.77806 -0.21631 0.20425 0.17416 -0.17302 D30 D37 D11 R2 D4 1 -0.17102 0.16897 0.14580 -0.13547 -0.13126 RFO step: Lambda0=3.039115012D-09 Lambda=-1.88036569D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016918 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63215 0.00001 0.00000 0.00000 0.00000 2.63214 R2 2.66453 0.00000 0.00000 0.00001 0.00001 2.66453 R3 2.04930 0.00000 0.00000 0.00000 0.00000 2.04929 R4 2.81132 0.00001 0.00000 0.00001 0.00001 2.81132 R5 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R6 3.62411 -0.00001 0.00000 0.00012 0.00012 3.62423 R7 2.80998 0.00000 0.00000 -0.00001 -0.00001 2.80997 R8 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R9 2.79569 0.00000 0.00000 -0.00001 -0.00001 2.79568 R10 2.53483 0.00000 0.00000 0.00000 0.00000 2.53484 R11 2.62153 0.00001 0.00000 0.00000 0.00000 2.62153 R12 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R13 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R14 2.04386 0.00000 0.00000 0.00000 0.00000 2.04386 R15 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R16 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R17 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R18 2.69535 0.00000 0.00000 -0.00001 -0.00001 2.69534 R19 2.78081 -0.00001 0.00000 -0.00002 -0.00002 2.78079 A1 2.05873 0.00000 0.00000 0.00000 0.00000 2.05872 A2 2.11116 0.00000 0.00000 0.00000 0.00000 2.11117 A3 2.10175 0.00000 0.00000 0.00001 0.00001 2.10175 A4 2.08649 0.00000 0.00000 -0.00001 -0.00001 2.08648 A5 2.11132 0.00000 0.00000 0.00002 0.00002 2.11134 A6 1.67342 -0.00001 0.00000 -0.00003 -0.00003 1.67339 A7 2.04581 0.00000 0.00000 -0.00002 -0.00002 2.04579 A8 1.63222 0.00001 0.00000 0.00012 0.00012 1.63234 A9 1.66848 0.00001 0.00000 -0.00009 -0.00009 1.66840 A10 2.01006 0.00000 0.00000 0.00001 0.00001 2.01007 A11 2.10675 0.00000 0.00000 -0.00001 -0.00001 2.10675 A12 2.16630 0.00000 0.00000 0.00000 0.00000 2.16629 A13 2.01143 0.00000 0.00000 0.00000 0.00000 2.01143 A14 2.15278 0.00000 0.00000 0.00000 0.00000 2.15277 A15 2.11886 0.00000 0.00000 0.00000 0.00000 2.11886 A16 2.08793 0.00000 0.00000 0.00003 0.00003 2.08796 A17 2.02899 0.00000 0.00000 0.00000 0.00000 2.02899 A18 2.10213 0.00000 0.00000 -0.00001 -0.00001 2.10213 A19 2.08928 0.00000 0.00000 0.00002 0.00002 2.08930 A20 2.08357 0.00000 0.00000 -0.00001 -0.00001 2.08356 A21 2.10314 0.00000 0.00000 -0.00001 -0.00001 2.10313 A22 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A23 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A24 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A25 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A26 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A27 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A28 2.28102 0.00001 0.00000 0.00006 0.00006 2.28108 A29 2.09601 -0.00007 0.00000 -0.00024 -0.00024 2.09578 D1 -0.53183 0.00000 0.00000 0.00003 0.00003 -0.53180 D2 2.91652 0.00000 0.00000 0.00004 0.00004 2.91656 D3 1.16864 0.00000 0.00000 0.00016 0.00016 1.16880 D4 2.77180 0.00000 0.00000 0.00000 0.00000 2.77180 D5 -0.06304 0.00000 0.00000 0.00001 0.00001 -0.06303 D6 -1.81092 0.00000 0.00000 0.00012 0.00012 -1.81079 D7 0.02240 0.00000 0.00000 -0.00004 -0.00004 0.02236 D8 -2.99122 0.00000 0.00000 -0.00005 -0.00005 -2.99127 D9 3.00287 0.00000 0.00000 -0.00001 -0.00001 3.00286 D10 -0.01076 0.00000 0.00000 -0.00001 -0.00001 -0.01077 D11 0.51172 0.00000 0.00000 0.00010 0.00010 0.51182 D12 -2.61776 0.00000 0.00000 0.00009 0.00009 -2.61767 D13 -2.92531 0.00000 0.00000 0.00010 0.00010 -2.92521 D14 0.22840 0.00000 0.00000 0.00009 0.00009 0.22849 D15 -1.21252 0.00001 0.00000 0.00006 0.00006 -1.21246 D16 1.94118 0.00001 0.00000 0.00005 0.00005 1.94123 D17 -1.12044 0.00001 0.00000 0.00002 0.00002 -1.12042 D18 0.97745 0.00000 0.00000 0.00002 0.00002 0.97747 D19 3.03350 0.00000 0.00000 0.00002 0.00002 3.03351 D20 -0.01255 0.00000 0.00000 -0.00020 -0.00020 -0.01275 D21 -3.13800 0.00000 0.00000 -0.00027 -0.00027 -3.13827 D22 3.11647 0.00000 0.00000 -0.00019 -0.00019 3.11627 D23 -0.00898 0.00000 0.00000 -0.00026 -0.00026 -0.00924 D24 3.12224 0.00000 0.00000 -0.00001 -0.00001 3.12223 D25 -0.02147 0.00000 0.00000 -0.00001 -0.00001 -0.02148 D26 -0.00612 0.00000 0.00000 -0.00002 -0.00002 -0.00613 D27 3.13336 0.00000 0.00000 -0.00001 -0.00001 3.13335 D28 -0.47660 0.00000 0.00000 0.00019 0.00019 -0.47640 D29 3.04011 0.00000 0.00000 0.00013 0.00013 3.04024 D30 2.64920 0.00000 0.00000 0.00026 0.00026 2.64946 D31 -0.11728 0.00000 0.00000 0.00020 0.00020 -0.11708 D32 -3.13878 0.00000 0.00000 0.00002 0.00002 -3.13875 D33 -0.00752 0.00000 0.00000 0.00003 0.00003 -0.00750 D34 0.01992 0.00000 0.00000 -0.00005 -0.00005 0.01987 D35 -3.13201 0.00000 0.00000 -0.00005 -0.00005 -3.13205 D36 0.49166 0.00000 0.00000 -0.00007 -0.00007 0.49159 D37 -2.77936 0.00000 0.00000 -0.00006 -0.00006 -2.77942 D38 -3.04096 0.00000 0.00000 0.00000 0.00000 -3.04096 D39 -0.02879 0.00000 0.00000 0.00000 0.00000 -0.02879 D40 -1.84480 0.00000 0.00000 -0.00012 -0.00012 -1.84492 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000636 0.001800 YES RMS Displacement 0.000169 0.001200 YES Predicted change in Energy=-7.882270D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3929 -DE/DX = 0.0 ! ! R2 R(1,6) 1.41 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0844 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4877 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0917 -DE/DX = 0.0 ! ! R6 R(2,17) 1.9178 -DE/DX = 0.0 ! ! R7 R(3,4) 1.487 -DE/DX = 0.0 ! ! R8 R(3,10) 1.34 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4794 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3414 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3873 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0904 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0816 -DE/DX = 0.0 ! ! R15 R(10,19) 1.0806 -DE/DX = 0.0 ! ! R16 R(11,14) 1.08 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0796 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4263 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4715 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9563 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.9608 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.4214 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.5472 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.9696 -DE/DX = 0.0 ! ! A6 A(1,2,17) 95.8801 -DE/DX = 0.0 ! ! A7 A(3,2,9) 117.2161 -DE/DX = 0.0 ! ! A8 A(3,2,17) 93.5191 -DE/DX = 0.0 ! ! A9 A(9,2,17) 95.5971 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.1681 -DE/DX = 0.0 ! ! A11 A(2,3,10) 120.7082 -DE/DX = 0.0 ! ! A12 A(4,3,10) 124.1198 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.2465 -DE/DX = 0.0 ! ! A14 A(3,4,11) 123.345 -DE/DX = 0.0 ! ! A15 A(5,4,11) 121.4019 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.6298 -DE/DX = 0.0 ! ! A17 A(4,5,12) 116.2525 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.4434 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.7069 -DE/DX = 0.0 ! ! A20 A(1,6,13) 119.3799 -DE/DX = 0.0 ! ! A21 A(5,6,13) 120.5009 -DE/DX = 0.0 ! ! A22 A(3,10,7) 123.4153 -DE/DX = 0.0 ! ! A23 A(3,10,19) 123.5075 -DE/DX = 0.0 ! ! A24 A(7,10,19) 113.0772 -DE/DX = 0.0 ! ! A25 A(4,11,14) 123.2969 -DE/DX = 0.0 ! ! A26 A(4,11,18) 123.6917 -DE/DX = 0.0 ! ! A27 A(14,11,18) 113.0091 -DE/DX = 0.0 ! ! A28 A(16,15,17) 130.6928 -DE/DX = 0.0 ! ! A29 A(2,17,15) 120.0927 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) -30.4717 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 167.1041 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) 66.958 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 158.8123 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) -3.6119 -DE/DX = 0.0 ! ! D6 D(8,1,2,17) -103.758 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 1.2836 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -171.3845 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) 172.0518 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) -0.6163 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 29.3194 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) -149.9869 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) -167.6077 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) 13.0861 -DE/DX = 0.0 ! ! D15 D(17,2,3,4) -69.4725 -DE/DX = 0.0 ! ! D16 D(17,2,3,10) 111.2213 -DE/DX = 0.0 ! ! D17 D(1,2,17,15) -64.1962 -DE/DX = 0.0 ! ! D18 D(3,2,17,15) 56.0036 -DE/DX = 0.0 ! ! D19 D(9,2,17,15) 173.8067 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -0.7192 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) -179.7942 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) 178.5603 -DE/DX = 0.0 ! ! D23 D(10,3,4,11) -0.5147 -DE/DX = 0.0 ! ! D24 D(2,3,10,7) 178.891 -DE/DX = 0.0 ! ! D25 D(2,3,10,19) -1.2303 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) -0.3505 -DE/DX = 0.0 ! ! D27 D(4,3,10,19) 179.5281 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -27.307 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) 174.1857 -DE/DX = 0.0 ! ! D30 D(11,4,5,6) 151.7877 -DE/DX = 0.0 ! ! D31 D(11,4,5,12) -6.7196 -DE/DX = 0.0 ! ! D32 D(3,4,11,14) -179.8386 -DE/DX = 0.0 ! ! D33 D(3,4,11,18) -0.4309 -DE/DX = 0.0 ! ! D34 D(5,4,11,14) 1.1416 -DE/DX = 0.0 ! ! D35 D(5,4,11,18) -179.4508 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) 28.1701 -DE/DX = 0.0 ! ! D37 D(4,5,6,13) -159.2453 -DE/DX = 0.0 ! ! D38 D(12,5,6,1) -174.2342 -DE/DX = 0.0 ! ! D39 D(12,5,6,13) -1.6496 -DE/DX = 0.0 ! ! D40 D(16,15,17,2) -105.6991 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.251179 -0.302782 -0.012064 2 6 0 -0.705830 -1.013469 1.096228 3 6 0 -1.123292 -2.432481 0.937055 4 6 0 -0.430833 -3.177504 -0.147629 5 6 0 0.558709 -2.393825 -0.919200 6 6 0 0.407597 -1.019456 -1.032119 7 1 0 -2.418739 -3.979729 1.636637 8 1 0 -0.264137 0.781523 -0.023218 9 1 0 -1.030812 -0.495878 2.000841 10 6 0 -2.069848 -2.959841 1.725396 11 6 0 -0.682945 -4.462924 -0.436465 12 1 0 1.146329 -2.947151 -1.652412 13 1 0 0.896400 -0.473416 -1.839542 14 1 0 -0.177713 -5.004037 -1.222857 15 16 0 1.917898 -2.344991 0.967789 16 8 0 2.279701 -3.713197 1.145258 17 8 0 1.033012 -1.476049 1.759845 18 1 0 -1.402536 -5.066393 0.096031 19 1 0 -2.561618 -2.411224 2.515920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392873 0.000000 3 C 2.489382 1.487684 0.000000 4 C 2.883519 2.511146 1.486977 0.000000 5 C 2.418941 2.750708 2.505255 1.479415 0.000000 6 C 1.410007 2.402003 2.866689 2.478399 1.387255 7 H 4.575638 3.467679 2.135784 2.789075 4.232326 8 H 1.084440 2.161076 3.462671 3.964488 3.400397 9 H 2.167233 1.091713 2.211475 3.488125 3.828240 10 C 3.658727 2.458609 1.339984 2.498393 3.771415 11 C 4.203964 3.774707 2.490615 1.341376 2.460875 12 H 3.411224 3.837270 3.481580 2.192002 1.090443 13 H 2.164654 3.387853 3.953047 3.454882 2.156163 14 H 4.855225 4.645610 3.488874 2.134574 2.729053 15 S 3.136180 2.945063 3.042604 2.730160 2.326050 16 O 4.401781 4.025460 3.641970 3.050495 2.994084 17 O 2.483015 1.917796 2.498278 2.945548 2.871334 18 H 4.901968 4.232255 2.778991 2.138101 3.466958 19 H 4.021735 2.722717 2.135895 3.495986 4.640775 6 7 8 9 10 6 C 0.000000 7 H 4.886067 0.000000 8 H 2.170860 5.483334 0.000000 9 H 3.397352 3.767785 2.513237 0.000000 10 C 4.184102 1.081562 4.507332 2.688229 0.000000 11 C 3.660813 2.746672 5.277347 4.668931 2.975971 12 H 2.155573 4.959210 4.306587 4.908659 4.664069 13 H 1.090422 5.947117 2.494143 4.296882 5.262102 14 H 4.031855 3.774666 5.909256 5.607451 4.055996 15 S 2.835081 4.682536 3.939348 3.630607 4.105378 16 O 3.937256 4.731577 5.295183 4.694961 4.452266 17 O 2.897358 4.265932 3.155716 2.297430 3.439559 18 H 4.574604 2.141722 5.958884 4.965489 2.745487 19 H 4.831338 1.803818 4.681802 2.505438 1.080623 11 12 13 14 15 11 C 0.000000 12 H 2.668770 0.000000 13 H 4.514325 2.493361 0.000000 14 H 1.080035 2.483624 4.696866 0.000000 15 S 3.636200 2.797028 3.525246 4.032498 0.000000 16 O 3.441106 3.114212 4.617222 3.648715 1.426318 17 O 4.085304 3.717590 3.738920 4.775884 1.471542 18 H 1.079601 3.747660 5.488806 1.800985 4.380785 19 H 4.056533 5.604558 5.889230 5.136548 4.739953 16 17 18 19 16 O 0.000000 17 O 2.633777 0.000000 18 H 4.060897 4.646584 0.000000 19 H 5.197327 3.790457 3.774818 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.394702 -2.055830 0.577270 2 6 0 -0.903900 -1.391601 -0.536109 3 6 0 -1.419628 -0.003828 -0.390116 4 6 0 -0.776033 0.800433 0.682288 5 6 0 0.270181 0.097274 1.456673 6 6 0 0.216971 -1.282957 1.585556 7 1 0 -2.824488 1.440208 -1.099132 8 1 0 -0.331076 -3.138155 0.600409 9 1 0 -1.196082 -1.941060 -1.433083 10 6 0 -2.404964 0.446506 -1.178703 11 6 0 -1.116751 2.068084 0.958443 12 1 0 0.820964 0.698940 2.180345 13 1 0 0.747114 -1.783972 2.396082 14 1 0 -0.647022 2.652367 1.735902 15 16 0 1.619965 0.122922 -0.437511 16 8 0 1.883449 1.511122 -0.632092 17 8 0 0.794632 -0.815178 -1.214833 18 1 0 -1.879780 2.613238 0.423530 19 1 0 -2.860756 -0.144359 -1.960290 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954216 1.1016500 0.9364937 ********************************************************************** 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 -- -1.16841 -1.10719 -1.07130 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89902 -0.84810 -0.77212 -0.74856 -0.71658 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58671 -0.54655 Alpha occ. eigenvalues -- -0.53933 -0.52506 -0.51866 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47189 -0.45401 -0.44348 -0.43331 -0.42617 Alpha occ. eigenvalues -- -0.40267 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03076 -0.01505 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10158 0.13394 0.13874 0.15208 Alpha virt. eigenvalues -- 0.16634 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22701 0.22842 0.23895 0.27503 0.28501 Alpha virt. eigenvalues -- 0.29041 0.29769 0.32658 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16841 -1.10719 -1.07130 -1.01435 -0.99006 1 1 C 1S 0.07803 -0.28544 -0.14943 0.33857 0.18680 2 1PX 0.00906 -0.00759 0.01283 0.05065 -0.06062 3 1PY 0.04381 -0.11364 -0.05611 0.06451 0.01346 4 1PZ -0.00471 0.01953 -0.00359 0.05452 -0.11477 5 2 C 1S 0.08534 -0.30692 -0.16303 0.07351 0.37938 6 1PX 0.02478 -0.03350 0.03790 0.08469 -0.03941 7 1PY 0.03189 -0.05140 -0.02827 -0.11767 0.01502 8 1PZ 0.02667 -0.07937 -0.05411 0.10505 0.00060 9 3 C 1S 0.09644 -0.29674 -0.24427 -0.34325 0.25806 10 1PX 0.03862 -0.04825 0.00092 0.09982 -0.08176 11 1PY -0.00441 0.03580 -0.00903 -0.13129 -0.13768 12 1PZ 0.01847 -0.03500 -0.02841 0.05447 -0.14817 13 4 C 1S 0.12207 -0.26235 -0.25372 -0.26369 -0.35631 14 1PX 0.03358 -0.00493 0.00989 0.11115 -0.06792 15 1PY -0.03009 0.07158 0.01764 -0.11335 -0.12596 16 1PZ -0.01255 0.01809 0.00649 0.07666 -0.13457 17 5 C 1S 0.13612 -0.25194 -0.18780 0.16743 -0.33901 18 1PX -0.00151 0.06306 0.05363 0.03937 0.04868 19 1PY -0.01138 0.07124 0.01115 -0.16973 -0.05827 20 1PZ -0.05514 0.04926 0.02274 0.03356 0.00311 21 6 C 1S 0.09749 -0.28307 -0.16290 0.39602 -0.11296 22 1PX -0.00428 0.03995 0.03123 -0.01927 -0.03164 23 1PY 0.03262 -0.04339 -0.03444 -0.00731 -0.12225 24 1PZ -0.03771 0.08731 0.03375 -0.06432 -0.04834 25 7 H 1S 0.00938 -0.04276 -0.05451 -0.15694 0.07422 26 8 H 1S 0.01823 -0.08182 -0.04335 0.12602 0.07647 27 9 H 1S 0.02076 -0.09669 -0.05225 0.00664 0.17540 28 10 C 1S 0.02796 -0.12919 -0.14398 -0.36941 0.27119 29 1PX 0.01888 -0.05782 -0.04947 -0.08632 0.05891 30 1PY -0.00558 0.02882 0.01940 0.01334 -0.08019 31 1PZ 0.01252 -0.04592 -0.04695 -0.07875 0.02174 32 11 C 1S 0.04180 -0.10385 -0.14566 -0.28323 -0.36017 33 1PX 0.01341 -0.01276 -0.01490 0.00349 -0.05873 34 1PY -0.02797 0.06515 0.07020 0.08494 0.10814 35 1PZ -0.00764 0.01558 0.01751 0.04938 -0.00805 36 12 H 1S 0.04512 -0.06918 -0.06748 0.04975 -0.16007 37 13 H 1S 0.02571 -0.08307 -0.04975 0.15432 -0.04955 38 14 H 1S 0.01454 -0.03217 -0.04941 -0.09147 -0.15500 39 15 S 1S 0.61123 0.09346 0.11895 -0.00069 -0.01376 40 1PX -0.10428 0.14120 -0.14536 0.02204 0.02975 41 1PY 0.13466 0.27096 -0.30290 0.02926 0.03421 42 1PZ -0.12865 -0.01759 -0.14968 0.05174 -0.03984 43 1D 0 -0.03978 -0.02147 0.01107 -0.00166 -0.00920 44 1D+1 0.02006 -0.00939 0.03636 -0.00885 0.00191 45 1D-1 0.01504 -0.02115 0.04636 -0.00978 -0.00683 46 1D+2 -0.05949 -0.04308 0.01944 -0.00414 -0.00795 47 1D-2 0.05837 0.00225 0.02863 -0.00222 0.00451 48 16 O 1S 0.47370 0.42957 -0.33881 0.05215 0.09465 49 1PX -0.07190 -0.01588 0.00630 0.00253 0.00487 50 1PY -0.25714 -0.15230 0.07582 -0.01189 -0.02035 51 1PZ 0.02070 0.02007 -0.03885 0.01026 -0.00905 52 17 O 1S 0.37403 -0.27264 0.59733 -0.10082 0.01969 53 1PX 0.09392 0.01978 0.13303 -0.02326 -0.05903 54 1PY 0.16054 -0.01284 0.12031 -0.03725 -0.02316 55 1PZ 0.11541 -0.08209 0.09270 0.00980 0.00276 56 18 H 1S 0.01221 -0.03656 -0.05409 -0.13036 -0.11569 57 19 H 1S 0.00801 -0.04389 -0.04802 -0.13013 0.12840 6 7 8 9 10 O O O O O Eigenvalues -- -0.89902 -0.84810 -0.77212 -0.74856 -0.71658 1 1 C 1S -0.24211 0.32344 -0.10591 0.11441 -0.23692 2 1PX 0.09566 0.09881 -0.06960 -0.05357 0.02410 3 1PY 0.02693 -0.08060 -0.00926 -0.05520 0.13167 4 1PZ 0.19832 0.16183 -0.17869 -0.08844 0.07241 5 2 C 1S -0.33546 -0.18358 0.25067 0.03592 0.13538 6 1PX -0.05833 0.05448 -0.02301 -0.03273 -0.13167 7 1PY 0.12474 -0.14169 -0.12682 -0.11896 0.20569 8 1PZ -0.05988 0.06647 -0.16674 0.07624 -0.11323 9 3 C 1S 0.11452 -0.15042 -0.23552 -0.10150 0.18764 10 1PX -0.15805 -0.17223 -0.10646 -0.04911 0.04391 11 1PY 0.10560 0.14108 -0.17716 -0.00791 -0.17911 12 1PZ -0.11532 -0.08507 -0.21668 -0.03613 -0.06268 13 4 C 1S -0.14365 -0.12558 -0.21662 -0.03475 -0.20505 14 1PX 0.04418 -0.13577 0.14321 0.08776 -0.13450 15 1PY -0.15774 0.24439 0.14884 0.02412 0.07248 16 1PZ -0.02115 0.00197 0.22557 0.04800 -0.10411 17 5 C 1S 0.26471 -0.26043 0.27557 0.04586 -0.13658 18 1PX 0.06618 0.04452 0.12060 0.06006 0.12144 19 1PY -0.15824 -0.10308 0.05334 0.10344 -0.22552 20 1PZ 0.07080 0.06082 0.16308 -0.06811 0.08527 21 6 C 1S 0.29885 0.26216 -0.04294 -0.15156 0.21145 22 1PX 0.07645 -0.01653 0.08194 -0.01038 0.11089 23 1PY 0.13490 -0.25075 0.19088 0.00726 0.01521 24 1PZ 0.09300 -0.02096 0.09142 -0.08064 0.13661 25 7 H 1S 0.16068 0.17272 0.08385 0.07089 -0.19840 26 8 H 1S -0.11856 0.19703 -0.04711 0.08137 -0.18726 27 9 H 1S -0.14881 -0.07829 0.24036 0.01713 0.07499 28 10 C 1S 0.37686 0.25398 0.17505 0.10573 -0.22437 29 1PX 0.01631 -0.06090 -0.11023 -0.06737 0.15776 30 1PY -0.00807 0.06977 -0.04449 0.01533 -0.12663 31 1PZ 0.01200 -0.02090 -0.14256 -0.05519 0.09121 32 11 C 1S -0.31330 0.32632 0.18665 -0.00416 0.24493 33 1PX -0.01843 -0.05539 0.03900 0.02796 -0.09313 34 1PY 0.03381 0.06700 0.13311 0.01892 0.20259 35 1PZ 0.00026 -0.01789 0.10709 0.02076 0.00355 36 12 H 1S 0.11424 -0.11202 0.24348 0.04738 -0.06642 37 13 H 1S 0.15838 0.17142 -0.00708 -0.11080 0.18938 38 14 H 1S -0.13801 0.15016 0.18450 0.01923 0.16158 39 15 S 1S 0.04863 -0.00908 -0.07795 0.48625 0.16514 40 1PX -0.00663 0.04608 0.00324 -0.00172 0.02103 41 1PY -0.02471 -0.02005 0.01871 -0.05946 -0.01557 42 1PZ 0.02893 -0.06764 0.04456 0.06961 -0.00787 43 1D 0 0.00808 -0.00215 0.00032 0.00771 0.00094 44 1D+1 -0.00058 0.00780 -0.00486 -0.00258 0.00357 45 1D-1 0.00380 0.00578 -0.00430 0.00638 -0.00474 46 1D+2 0.00293 -0.01171 -0.00243 0.00998 0.00393 47 1D-2 -0.00062 0.00758 -0.00103 -0.00606 0.00179 48 16 O 1S -0.05660 0.04159 0.08325 -0.46897 -0.14909 49 1PX 0.00088 0.01636 0.00748 -0.04836 -0.00599 50 1PY -0.00395 -0.00394 0.03590 -0.22337 -0.09512 51 1PZ 0.00642 -0.01892 0.01488 0.05225 0.00176 52 17 O 1S -0.05038 0.05064 0.13600 -0.46262 -0.15590 53 1PX 0.06764 0.08125 -0.09723 0.18365 0.01979 54 1PY 0.04202 -0.00061 -0.08560 0.16085 0.08155 55 1PZ -0.00738 -0.02128 -0.03071 0.16083 0.04601 56 18 H 1S -0.12193 0.20297 0.08705 -0.00997 0.20651 57 19 H 1S 0.16671 0.11900 0.18435 0.08557 -0.14790 11 12 13 14 15 O O O O O Eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58671 -0.54655 1 1 C 1S -0.05133 -0.05332 0.17612 -0.04403 -0.02462 2 1PX -0.00537 -0.04690 -0.10261 -0.22723 -0.02610 3 1PY 0.37517 -0.04626 -0.13182 0.11022 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0 -0.01043 -0.01003 0.01308 0.02747 0.01870 44 1D+1 -0.00405 -0.01059 0.00632 0.01266 0.03869 45 1D-1 -0.00604 -0.00947 0.02104 0.01387 0.03303 46 1D+2 0.00445 -0.00745 -0.00371 -0.00858 0.04229 47 1D-2 0.00694 0.00214 0.00773 0.01598 -0.00759 48 16 O 1S 0.06898 -0.03799 0.11009 0.05887 0.29031 49 1PX -0.01215 0.00800 0.06260 0.18285 -0.17757 50 1PY 0.06417 -0.05220 0.11273 0.00598 0.49724 51 1PZ 0.01495 0.06055 -0.03363 -0.25414 -0.10870 52 17 O 1S -0.02525 0.02454 0.01034 -0.07329 -0.25966 53 1PX -0.06850 -0.07666 0.18692 0.42677 0.11827 54 1PY -0.01293 -0.11988 0.01740 0.09803 0.35945 55 1PZ 0.11540 0.05192 -0.02285 -0.17445 0.32369 56 18 H 1S 0.18189 0.14768 0.13359 -0.03752 0.02828 57 19 H 1S 0.10103 -0.17838 -0.21300 0.04755 0.05551 16 17 18 19 20 O O O O O Eigenvalues -- -0.53933 -0.52506 -0.51866 -0.51034 -0.49099 1 1 C 1S -0.00795 0.01974 -0.05440 -0.06014 0.00987 2 1PX 0.07389 -0.08717 0.06322 -0.00197 0.15042 3 1PY 0.23086 0.14880 -0.26753 0.15230 0.17532 4 1PZ -0.07597 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0.01883 44 1D+1 -0.00694 -0.00166 -0.01654 -0.00019 -0.00071 45 1D-1 0.03850 0.01423 0.04613 0.00329 0.00694 46 1D+2 -0.01764 -0.01376 -0.01097 0.00042 0.02012 47 1D-2 0.04271 0.02791 0.04998 0.00846 0.00591 48 16 O 1S 0.15558 -0.02204 0.11521 0.02898 0.04480 49 1PX 0.18856 0.15494 0.36812 0.03627 0.13899 50 1PY 0.18134 -0.07413 0.10711 0.03686 0.07093 51 1PZ 0.18305 0.09332 0.19442 -0.02585 -0.06802 52 17 O 1S -0.03164 0.06163 0.01914 -0.03925 -0.03518 53 1PX 0.14942 0.02177 0.22499 0.03987 0.08640 54 1PY -0.22487 -0.11540 -0.27639 -0.01801 0.03497 55 1PZ 0.30936 0.03266 0.14424 0.08260 -0.03475 56 18 H 1S -0.17433 -0.02114 0.11516 -0.22606 0.19412 57 19 H 1S -0.01996 0.09430 0.10281 -0.31298 -0.16073 21 22 23 24 25 O O O O O Eigenvalues -- -0.47189 -0.45401 -0.44348 -0.43331 -0.42617 1 1 C 1S -0.01391 0.02474 -0.02009 0.01445 0.01773 2 1PX -0.23392 0.00003 0.00228 -0.17045 -0.02144 3 1PY 0.03492 -0.27170 -0.10096 -0.00911 0.15157 4 1PZ 0.11083 0.14510 -0.05737 -0.13784 0.06853 5 2 C 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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 0.843404 Mulliken charges: 1 1 C -0.339800 2 C 0.122791 3 C -0.021851 4 C 0.069599 5 C -0.345848 6 C -0.005631 7 H 0.161127 8 H 0.166724 9 H 0.143168 10 C -0.319873 11 C -0.358033 12 H 0.167764 13 H 0.136603 14 H 0.161014 15 S 1.169968 16 O -0.612424 17 O -0.610844 18 H 0.158951 19 H 0.156596 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.173077 2 C 0.265960 3 C -0.021851 4 C 0.069599 5 C -0.178085 6 C 0.130972 10 C -0.002150 11 C -0.038068 15 S 1.169968 16 O -0.612424 17 O -0.610844 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6154 Y= -1.0781 Z= 1.4839 Tot= 1.9347 N-N= 3.495557394249D+02 E-N=-6.274454077878D+02 KE=-3.453928436327D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168409 -0.927396 2 O -1.107195 -1.027409 3 O -1.071300 -0.931002 4 O -1.014350 -1.021957 5 O -0.990056 -1.003305 6 O -0.899023 -0.909158 7 O -0.848098 -0.862475 8 O -0.772122 -0.773501 9 O -0.748556 -0.638222 10 O -0.716582 -0.719270 11 O -0.633576 -0.629359 12 O -0.607318 -0.580557 13 O -0.601197 -0.604287 14 O -0.586713 -0.497754 15 O -0.546546 -0.405682 16 O -0.539327 -0.464969 17 O -0.525065 -0.511764 18 O -0.518662 -0.434571 19 O -0.510339 -0.528877 20 O -0.490991 -0.485150 21 O -0.471885 -0.380343 22 O -0.454006 -0.435140 23 O -0.443481 -0.394796 24 O -0.433309 -0.382176 25 O -0.426175 -0.355376 26 O -0.402668 -0.386090 27 O -0.369115 -0.361202 28 O -0.350113 -0.281338 29 O -0.307683 -0.336515 30 V -0.030765 -0.281988 31 V -0.015052 -0.177750 32 V 0.022353 -0.140918 33 V 0.028400 -0.244912 34 V 0.044695 -0.247384 35 V 0.084179 -0.211987 36 V 0.101579 -0.068059 37 V 0.133939 -0.221186 38 V 0.138737 -0.224531 39 V 0.152076 -0.239699 40 V 0.166335 -0.180795 41 V 0.173052 -0.214223 42 V 0.188411 -0.249078 43 V 0.195939 -0.212922 44 V 0.208032 -0.210168 45 V 0.209867 -0.233911 46 V 0.211693 -0.217179 47 V 0.214692 -0.225430 48 V 0.219741 -0.241865 49 V 0.222781 -0.243517 50 V 0.227005 -0.244673 51 V 0.228419 -0.232241 52 V 0.238947 -0.253143 53 V 0.275030 -0.067959 54 V 0.285015 -0.126670 55 V 0.290415 -0.107163 56 V 0.297694 -0.108779 57 V 0.326578 -0.045355 Total kinetic energy from orbitals=-3.453928436327D+01 1|1| IMPERIAL COLLEGE-CHWS-279|FTS|RPM6|ZDO|C8H8O2S1|HA3915|23-Feb-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.2511787989 ,-0.3027823751,-0.0120638604|C,-0.7058302845,-1.0134691912,1.096228244 5|C,-1.123291924,-2.4324807369,0.9370550843|C,-0.4308331794,-3.1775043 345,-0.1476292526|C,0.5587092761,-2.393825417,-0.9191997603|C,0.407596 9301,-1.0194558797,-1.0321187944|H,-2.418738766,-3.9797290549,1.636636 5586|H,-0.2641372975,0.7815230553,-0.0232180296|H,-1.0308122736,-0.495 878383,2.0008408484|C,-2.0698475715,-2.9598407698,1.7253960045|C,-0.68 29447758,-4.4629236692,-0.4364652687|H,1.1463287828,-2.9471506728,-1.6 524115566|H,0.8964001928,-0.473415717,-1.8395417657|H,-0.1777127664,-5 .0040372484,-1.2228567258|S,1.9178982253,-2.3449912027,0.9677892063|O, 2.2797007254,-3.7131972324,1.1452584247|O,1.0330121556,-1.4760490754,1 .7598451624|H,-1.4025363345,-5.0663929397,0.0960308817|H,-2.5616176959 ,-2.4112243157,2.5159195987||Version=EM64W-G09RevD.01|State=1-A|HF=0.0 095354|RMSD=4.266e-009|RMSF=4.719e-006|Dipole=-0.2747897,0.4124103,-0. 5777496|PG=C01 [X(C8H8O2S1)]||@ QUHEN THE CAUSS IS TAKEN AWAY THE EFFECT WANISHETH. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 11:11:11 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: "H:\TSLAB\exercise\3\DA ALT EXO TS PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.2511787989,-0.3027823751,-0.0120638604 C,0,-0.7058302845,-1.0134691912,1.0962282445 C,0,-1.123291924,-2.4324807369,0.9370550843 C,0,-0.4308331794,-3.1775043345,-0.1476292526 C,0,0.5587092761,-2.393825417,-0.9191997603 C,0,0.4075969301,-1.0194558797,-1.0321187944 H,0,-2.418738766,-3.9797290549,1.6366365586 H,0,-0.2641372975,0.7815230553,-0.0232180296 H,0,-1.0308122736,-0.495878383,2.0008408484 C,0,-2.0698475715,-2.9598407698,1.7253960045 C,0,-0.6829447758,-4.4629236692,-0.4364652687 H,0,1.1463287828,-2.9471506728,-1.6524115566 H,0,0.8964001928,-0.473415717,-1.8395417657 H,0,-0.1777127664,-5.0040372484,-1.2228567258 S,0,1.9178982253,-2.3449912027,0.9677892063 O,0,2.2797007254,-3.7131972324,1.1452584247 O,0,1.0330121556,-1.4760490754,1.7598451624 H,0,-1.4025363345,-5.0663929397,0.0960308817 H,0,-2.5616176959,-2.4112243157,2.5159195987 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3929 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.41 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0844 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4877 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0917 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.9178 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.487 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.34 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4794 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3414 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3873 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0904 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.0904 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.0816 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.0806 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.08 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0796 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4263 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4715 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9563 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.9608 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.4214 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.5472 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 120.9696 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 95.8801 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 117.2161 calculate D2E/DX2 analytically ! ! A8 A(3,2,17) 93.5191 calculate D2E/DX2 analytically ! ! A9 A(9,2,17) 95.5971 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 115.1681 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 120.7082 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 124.1198 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 115.2465 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 123.345 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 121.4019 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.6298 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 116.2525 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 120.4434 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 119.7069 calculate D2E/DX2 analytically ! ! A20 A(1,6,13) 119.3799 calculate D2E/DX2 analytically ! ! A21 A(5,6,13) 120.5009 calculate D2E/DX2 analytically ! ! A22 A(3,10,7) 123.4153 calculate D2E/DX2 analytically ! ! A23 A(3,10,19) 123.5075 calculate D2E/DX2 analytically ! ! A24 A(7,10,19) 113.0772 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 123.2969 calculate D2E/DX2 analytically ! ! A26 A(4,11,18) 123.6917 calculate D2E/DX2 analytically ! ! A27 A(14,11,18) 113.0091 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 130.6928 calculate D2E/DX2 analytically ! ! A29 A(2,17,15) 120.0927 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -30.4717 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 167.1041 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,17) 66.958 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) 158.8123 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) -3.6119 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,17) -103.758 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 1.2836 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) -171.3845 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) 172.0518 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,13) -0.6163 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 29.3194 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) -149.9869 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) -167.6077 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) 13.0861 calculate D2E/DX2 analytically ! ! D15 D(17,2,3,4) -69.4725 calculate D2E/DX2 analytically ! ! D16 D(17,2,3,10) 111.2213 calculate D2E/DX2 analytically ! ! D17 D(1,2,17,15) -64.1962 calculate D2E/DX2 analytically ! ! D18 D(3,2,17,15) 56.0036 calculate D2E/DX2 analytically ! ! D19 D(9,2,17,15) 173.8067 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -0.7192 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,11) -179.7942 calculate D2E/DX2 analytically ! ! D22 D(10,3,4,5) 178.5603 calculate D2E/DX2 analytically ! ! D23 D(10,3,4,11) -0.5147 calculate D2E/DX2 analytically ! ! D24 D(2,3,10,7) 178.891 calculate D2E/DX2 analytically ! ! D25 D(2,3,10,19) -1.2303 calculate D2E/DX2 analytically ! ! D26 D(4,3,10,7) -0.3505 calculate D2E/DX2 analytically ! ! D27 D(4,3,10,19) 179.5281 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -27.307 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,12) 174.1857 calculate D2E/DX2 analytically ! ! D30 D(11,4,5,6) 151.7877 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,12) -6.7196 calculate D2E/DX2 analytically ! ! D32 D(3,4,11,14) -179.8386 calculate D2E/DX2 analytically ! ! D33 D(3,4,11,18) -0.4309 calculate D2E/DX2 analytically ! ! D34 D(5,4,11,14) 1.1416 calculate D2E/DX2 analytically ! ! D35 D(5,4,11,18) -179.4508 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,1) 28.1701 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,13) -159.2453 calculate D2E/DX2 analytically ! ! D38 D(12,5,6,1) -174.2342 calculate D2E/DX2 analytically ! ! D39 D(12,5,6,13) -1.6496 calculate D2E/DX2 analytically ! ! D40 D(16,15,17,2) -105.6991 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.251179 -0.302782 -0.012064 2 6 0 -0.705830 -1.013469 1.096228 3 6 0 -1.123292 -2.432481 0.937055 4 6 0 -0.430833 -3.177504 -0.147629 5 6 0 0.558709 -2.393825 -0.919200 6 6 0 0.407597 -1.019456 -1.032119 7 1 0 -2.418739 -3.979729 1.636637 8 1 0 -0.264137 0.781523 -0.023218 9 1 0 -1.030812 -0.495878 2.000841 10 6 0 -2.069848 -2.959841 1.725396 11 6 0 -0.682945 -4.462924 -0.436465 12 1 0 1.146329 -2.947151 -1.652412 13 1 0 0.896400 -0.473416 -1.839542 14 1 0 -0.177713 -5.004037 -1.222857 15 16 0 1.917898 -2.344991 0.967789 16 8 0 2.279701 -3.713197 1.145258 17 8 0 1.033012 -1.476049 1.759845 18 1 0 -1.402536 -5.066393 0.096031 19 1 0 -2.561618 -2.411224 2.515920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392873 0.000000 3 C 2.489382 1.487684 0.000000 4 C 2.883519 2.511146 1.486977 0.000000 5 C 2.418941 2.750708 2.505255 1.479415 0.000000 6 C 1.410007 2.402003 2.866689 2.478399 1.387255 7 H 4.575638 3.467679 2.135784 2.789075 4.232326 8 H 1.084440 2.161076 3.462671 3.964488 3.400397 9 H 2.167233 1.091713 2.211475 3.488125 3.828240 10 C 3.658727 2.458609 1.339984 2.498393 3.771415 11 C 4.203964 3.774707 2.490615 1.341376 2.460875 12 H 3.411224 3.837270 3.481580 2.192002 1.090443 13 H 2.164654 3.387853 3.953047 3.454882 2.156163 14 H 4.855225 4.645610 3.488874 2.134574 2.729053 15 S 3.136180 2.945063 3.042604 2.730160 2.326050 16 O 4.401781 4.025460 3.641970 3.050495 2.994084 17 O 2.483015 1.917796 2.498278 2.945548 2.871334 18 H 4.901968 4.232255 2.778991 2.138101 3.466958 19 H 4.021735 2.722717 2.135895 3.495986 4.640775 6 7 8 9 10 6 C 0.000000 7 H 4.886067 0.000000 8 H 2.170860 5.483334 0.000000 9 H 3.397352 3.767785 2.513237 0.000000 10 C 4.184102 1.081562 4.507332 2.688229 0.000000 11 C 3.660813 2.746672 5.277347 4.668931 2.975971 12 H 2.155573 4.959210 4.306587 4.908659 4.664069 13 H 1.090422 5.947117 2.494143 4.296882 5.262102 14 H 4.031855 3.774666 5.909256 5.607451 4.055996 15 S 2.835081 4.682536 3.939348 3.630607 4.105378 16 O 3.937256 4.731577 5.295183 4.694961 4.452266 17 O 2.897358 4.265932 3.155716 2.297430 3.439559 18 H 4.574604 2.141722 5.958884 4.965489 2.745487 19 H 4.831338 1.803818 4.681802 2.505438 1.080623 11 12 13 14 15 11 C 0.000000 12 H 2.668770 0.000000 13 H 4.514325 2.493361 0.000000 14 H 1.080035 2.483624 4.696866 0.000000 15 S 3.636200 2.797028 3.525246 4.032498 0.000000 16 O 3.441106 3.114212 4.617222 3.648715 1.426318 17 O 4.085304 3.717590 3.738920 4.775884 1.471542 18 H 1.079601 3.747660 5.488806 1.800985 4.380785 19 H 4.056533 5.604558 5.889230 5.136548 4.739953 16 17 18 19 16 O 0.000000 17 O 2.633777 0.000000 18 H 4.060897 4.646584 0.000000 19 H 5.197327 3.790457 3.774818 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.394702 -2.055830 0.577270 2 6 0 -0.903900 -1.391601 -0.536109 3 6 0 -1.419628 -0.003828 -0.390116 4 6 0 -0.776033 0.800433 0.682288 5 6 0 0.270181 0.097274 1.456673 6 6 0 0.216971 -1.282957 1.585556 7 1 0 -2.824488 1.440208 -1.099132 8 1 0 -0.331076 -3.138155 0.600409 9 1 0 -1.196082 -1.941060 -1.433083 10 6 0 -2.404964 0.446506 -1.178703 11 6 0 -1.116751 2.068084 0.958443 12 1 0 0.820964 0.698940 2.180345 13 1 0 0.747114 -1.783972 2.396082 14 1 0 -0.647022 2.652367 1.735902 15 16 0 1.619965 0.122922 -0.437511 16 8 0 1.883449 1.511122 -0.632092 17 8 0 0.794632 -0.815178 -1.214833 18 1 0 -1.879780 2.613238 0.423530 19 1 0 -2.860756 -0.144359 -1.960290 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954216 1.1016500 0.9364937 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.745877947187 -3.884956296045 1.090881329559 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.708123981785 -2.629745076947 -1.013098909167 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 -2.682708078017 -0.007233371966 -0.737212127729 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 -1.466489935836 1.512598242538 1.289337798374 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 0.510567912017 0.183820300406 2.752712904693 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 0.410016034831 -2.424436645507 2.996266159814 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 -5.337508990644 2.721598239705 -2.077058079075 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 -0.625643623599 -5.930253794646 1.134607655503 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -2.260267631150 -3.668071571691 -2.708134158628 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 -4.544723241715 0.843773966486 -2.227426441674 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 -2.110353558649 3.908111438643 1.811195240328 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 1.551396222962 1.320805218675 4.120254559378 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 1.411841611867 -3.371217913292 4.527938287729 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 -1.222694076217 5.012246556449 3.280379876620 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 3.061289942562 0.232289849201 -0.826775648991 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 3.559202521025 2.855607101423 -1.194481058879 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 1.501636130930 -1.540462757908 -2.295701127953 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 -3.552269043338 4.938304530428 0.800354777574 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 -5.406045988475 -0.272798946614 -3.704410765772 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 349.5557394249 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: "H:\TSLAB\exercise\3\DA ALT EXO TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953540846541E-02 A.U. after 2 cycles NFock= 1 Conv=0.45D-09 -V/T= 1.0003 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=3.00D-01 Max=3.33D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.18D-02 Max=9.81D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.44D-02 Max=2.81D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.77D-03 Max=6.29D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.14D-03 Max=1.99D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.02D-04 Max=4.57D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.71D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.71D-05 Max=4.49D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.23D-05 Max=1.19D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 50 RMS=3.18D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=7.24D-07 Max=6.44D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.21D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.78D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=6.26D-09 Max=4.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16841 -1.10719 -1.07130 -1.01435 -0.99006 Alpha occ. eigenvalues -- -0.89902 -0.84810 -0.77212 -0.74856 -0.71658 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58671 -0.54655 Alpha occ. eigenvalues -- -0.53933 -0.52506 -0.51866 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47189 -0.45401 -0.44348 -0.43331 -0.42617 Alpha occ. eigenvalues -- -0.40267 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03076 -0.01505 0.02235 0.02840 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10158 0.13394 0.13874 0.15208 Alpha virt. eigenvalues -- 0.16634 0.17305 0.18841 0.19594 0.20803 Alpha virt. eigenvalues -- 0.20987 0.21169 0.21469 0.21974 0.22278 Alpha virt. eigenvalues -- 0.22701 0.22842 0.23895 0.27503 0.28501 Alpha virt. eigenvalues -- 0.29041 0.29769 0.32658 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16841 -1.10719 -1.07130 -1.01435 -0.99006 1 1 C 1S 0.07803 -0.28544 -0.14943 0.33857 0.18680 2 1PX 0.00906 -0.00759 0.01283 0.05065 -0.06062 3 1PY 0.04381 -0.11364 -0.05611 0.06451 0.01346 4 1PZ -0.00471 0.01953 -0.00359 0.05452 -0.11477 5 2 C 1S 0.08534 -0.30692 -0.16303 0.07351 0.37938 6 1PX 0.02478 -0.03350 0.03790 0.08469 -0.03941 7 1PY 0.03189 -0.05140 -0.02827 -0.11767 0.01502 8 1PZ 0.02667 -0.07937 -0.05411 0.10505 0.00060 9 3 C 1S 0.09644 -0.29674 -0.24427 -0.34325 0.25806 10 1PX 0.03862 -0.04825 0.00092 0.09982 -0.08176 11 1PY -0.00441 0.03580 -0.00903 -0.13129 -0.13768 12 1PZ 0.01847 -0.03500 -0.02841 0.05447 -0.14817 13 4 C 1S 0.12207 -0.26235 -0.25372 -0.26369 -0.35631 14 1PX 0.03358 -0.00493 0.00989 0.11115 -0.06792 15 1PY -0.03009 0.07158 0.01764 -0.11335 -0.12596 16 1PZ -0.01255 0.01809 0.00649 0.07666 -0.13457 17 5 C 1S 0.13612 -0.25194 -0.18780 0.16743 -0.33901 18 1PX -0.00151 0.06306 0.05363 0.03937 0.04868 19 1PY -0.01138 0.07124 0.01115 -0.16973 -0.05827 20 1PZ -0.05514 0.04926 0.02274 0.03356 0.00311 21 6 C 1S 0.09749 -0.28307 -0.16290 0.39602 -0.11296 22 1PX -0.00428 0.03995 0.03123 -0.01927 -0.03164 23 1PY 0.03262 -0.04339 -0.03444 -0.00731 -0.12225 24 1PZ -0.03771 0.08731 0.03375 -0.06432 -0.04834 25 7 H 1S 0.00938 -0.04276 -0.05451 -0.15694 0.07422 26 8 H 1S 0.01823 -0.08182 -0.04335 0.12602 0.07647 27 9 H 1S 0.02076 -0.09669 -0.05225 0.00664 0.17540 28 10 C 1S 0.02796 -0.12919 -0.14398 -0.36941 0.27119 29 1PX 0.01888 -0.05782 -0.04947 -0.08632 0.05891 30 1PY -0.00558 0.02882 0.01940 0.01334 -0.08019 31 1PZ 0.01252 -0.04592 -0.04695 -0.07875 0.02174 32 11 C 1S 0.04180 -0.10385 -0.14566 -0.28323 -0.36017 33 1PX 0.01341 -0.01276 -0.01490 0.00349 -0.05873 34 1PY -0.02797 0.06515 0.07020 0.08494 0.10814 35 1PZ -0.00764 0.01558 0.01751 0.04938 -0.00805 36 12 H 1S 0.04512 -0.06918 -0.06748 0.04975 -0.16007 37 13 H 1S 0.02571 -0.08307 -0.04975 0.15432 -0.04955 38 14 H 1S 0.01454 -0.03217 -0.04941 -0.09147 -0.15500 39 15 S 1S 0.61123 0.09346 0.11895 -0.00069 -0.01376 40 1PX -0.10428 0.14120 -0.14536 0.02204 0.02975 41 1PY 0.13466 0.27096 -0.30290 0.02926 0.03421 42 1PZ -0.12865 -0.01759 -0.14968 0.05174 -0.03984 43 1D 0 -0.03978 -0.02147 0.01107 -0.00166 -0.00920 44 1D+1 0.02006 -0.00939 0.03636 -0.00885 0.00191 45 1D-1 0.01504 -0.02115 0.04636 -0.00978 -0.00683 46 1D+2 -0.05949 -0.04308 0.01944 -0.00414 -0.00795 47 1D-2 0.05837 0.00225 0.02863 -0.00222 0.00451 48 16 O 1S 0.47370 0.42957 -0.33881 0.05215 0.09465 49 1PX -0.07190 -0.01588 0.00630 0.00253 0.00487 50 1PY -0.25714 -0.15230 0.07582 -0.01189 -0.02035 51 1PZ 0.02070 0.02007 -0.03885 0.01026 -0.00905 52 17 O 1S 0.37403 -0.27264 0.59733 -0.10082 0.01969 53 1PX 0.09392 0.01978 0.13303 -0.02326 -0.05903 54 1PY 0.16054 -0.01284 0.12031 -0.03725 -0.02316 55 1PZ 0.11541 -0.08209 0.09270 0.00980 0.00276 56 18 H 1S 0.01221 -0.03656 -0.05409 -0.13036 -0.11569 57 19 H 1S 0.00801 -0.04389 -0.04802 -0.13013 0.12840 6 7 8 9 10 O O O O O Eigenvalues -- -0.89902 -0.84810 -0.77212 -0.74856 -0.71658 1 1 C 1S -0.24211 0.32344 -0.10591 0.11441 -0.23692 2 1PX 0.09566 0.09881 -0.06960 -0.05357 0.02410 3 1PY 0.02693 -0.08060 -0.00926 -0.05520 0.13167 4 1PZ 0.19832 0.16183 -0.17869 -0.08844 0.07241 5 2 C 1S -0.33546 -0.18358 0.25067 0.03592 0.13538 6 1PX -0.05833 0.05448 -0.02301 -0.03273 -0.13167 7 1PY 0.12474 -0.14169 -0.12682 -0.11896 0.20569 8 1PZ -0.05988 0.06647 -0.16674 0.07624 -0.11323 9 3 C 1S 0.11452 -0.15042 -0.23552 -0.10150 0.18764 10 1PX -0.15805 -0.17223 -0.10646 -0.04911 0.04391 11 1PY 0.10560 0.14108 -0.17716 -0.00791 -0.17911 12 1PZ -0.11532 -0.08507 -0.21668 -0.03613 -0.06268 13 4 C 1S -0.14365 -0.12558 -0.21662 -0.03475 -0.20505 14 1PX 0.04418 -0.13577 0.14321 0.08776 -0.13450 15 1PY -0.15774 0.24439 0.14884 0.02412 0.07248 16 1PZ -0.02115 0.00197 0.22557 0.04800 -0.10411 17 5 C 1S 0.26471 -0.26043 0.27557 0.04586 -0.13658 18 1PX 0.06618 0.04452 0.12060 0.06006 0.12144 19 1PY -0.15824 -0.10308 0.05334 0.10344 -0.22552 20 1PZ 0.07080 0.06082 0.16308 -0.06811 0.08527 21 6 C 1S 0.29885 0.26216 -0.04294 -0.15156 0.21145 22 1PX 0.07645 -0.01653 0.08194 -0.01038 0.11089 23 1PY 0.13490 -0.25075 0.19088 0.00726 0.01521 24 1PZ 0.09300 -0.02096 0.09142 -0.08064 0.13661 25 7 H 1S 0.16068 0.17272 0.08385 0.07089 -0.19840 26 8 H 1S -0.11856 0.19703 -0.04711 0.08137 -0.18726 27 9 H 1S -0.14881 -0.07829 0.24036 0.01713 0.07499 28 10 C 1S 0.37686 0.25398 0.17505 0.10573 -0.22437 29 1PX 0.01631 -0.06090 -0.11023 -0.06737 0.15776 30 1PY -0.00807 0.06977 -0.04449 0.01533 -0.12663 31 1PZ 0.01200 -0.02090 -0.14256 -0.05519 0.09121 32 11 C 1S -0.31330 0.32632 0.18665 -0.00416 0.24493 33 1PX -0.01843 -0.05539 0.03900 0.02796 -0.09313 34 1PY 0.03381 0.06700 0.13311 0.01892 0.20259 35 1PZ 0.00026 -0.01789 0.10709 0.02076 0.00355 36 12 H 1S 0.11424 -0.11202 0.24348 0.04738 -0.06642 37 13 H 1S 0.15838 0.17142 -0.00708 -0.11080 0.18938 38 14 H 1S -0.13801 0.15016 0.18450 0.01923 0.16158 39 15 S 1S 0.04863 -0.00908 -0.07795 0.48625 0.16514 40 1PX -0.00663 0.04608 0.00324 -0.00172 0.02103 41 1PY -0.02471 -0.02005 0.01871 -0.05946 -0.01557 42 1PZ 0.02893 -0.06764 0.04456 0.06961 -0.00787 43 1D 0 0.00808 -0.00215 0.00032 0.00771 0.00094 44 1D+1 -0.00058 0.00780 -0.00486 -0.00258 0.00357 45 1D-1 0.00380 0.00578 -0.00430 0.00638 -0.00474 46 1D+2 0.00293 -0.01171 -0.00243 0.00998 0.00393 47 1D-2 -0.00062 0.00758 -0.00103 -0.00606 0.00179 48 16 O 1S -0.05660 0.04159 0.08325 -0.46897 -0.14909 49 1PX 0.00088 0.01636 0.00748 -0.04836 -0.00599 50 1PY -0.00395 -0.00394 0.03590 -0.22337 -0.09512 51 1PZ 0.00642 -0.01892 0.01488 0.05225 0.00176 52 17 O 1S -0.05038 0.05064 0.13600 -0.46262 -0.15590 53 1PX 0.06764 0.08125 -0.09723 0.18365 0.01979 54 1PY 0.04202 -0.00061 -0.08560 0.16085 0.08155 55 1PZ -0.00738 -0.02128 -0.03071 0.16083 0.04601 56 18 H 1S -0.12193 0.20297 0.08705 -0.00997 0.20651 57 19 H 1S 0.16671 0.11900 0.18435 0.08557 -0.14790 11 12 13 14 15 O O O O O Eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58671 -0.54655 1 1 C 1S -0.05133 -0.05332 0.17612 -0.04403 -0.02462 2 1PX -0.00537 -0.04690 -0.10261 -0.22723 -0.02610 3 1PY 0.37517 -0.04626 -0.13182 0.11022 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0 -0.01043 -0.01003 0.01308 0.02747 0.01870 44 1D+1 -0.00405 -0.01059 0.00632 0.01266 0.03869 45 1D-1 -0.00604 -0.00947 0.02104 0.01387 0.03303 46 1D+2 0.00445 -0.00745 -0.00371 -0.00858 0.04229 47 1D-2 0.00694 0.00214 0.00773 0.01598 -0.00759 48 16 O 1S 0.06898 -0.03799 0.11009 0.05887 0.29031 49 1PX -0.01215 0.00800 0.06260 0.18285 -0.17757 50 1PY 0.06417 -0.05220 0.11273 0.00598 0.49724 51 1PZ 0.01495 0.06055 -0.03363 -0.25414 -0.10870 52 17 O 1S -0.02525 0.02454 0.01034 -0.07329 -0.25966 53 1PX -0.06850 -0.07666 0.18692 0.42677 0.11827 54 1PY -0.01293 -0.11988 0.01740 0.09803 0.35945 55 1PZ 0.11540 0.05192 -0.02285 -0.17445 0.32369 56 18 H 1S 0.18189 0.14768 0.13359 -0.03752 0.02828 57 19 H 1S 0.10103 -0.17838 -0.21300 0.04755 0.05551 16 17 18 19 20 O O O O O Eigenvalues -- -0.53933 -0.52506 -0.51866 -0.51034 -0.49099 1 1 C 1S -0.00795 0.01974 -0.05440 -0.06014 0.00987 2 1PX 0.07389 -0.08717 0.06322 -0.00197 0.15042 3 1PY 0.23086 0.14880 -0.26753 0.15230 0.17532 4 1PZ -0.07597 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0.01883 44 1D+1 -0.00694 -0.00166 -0.01654 -0.00019 -0.00071 45 1D-1 0.03850 0.01423 0.04613 0.00329 0.00694 46 1D+2 -0.01764 -0.01376 -0.01097 0.00042 0.02012 47 1D-2 0.04271 0.02791 0.04998 0.00846 0.00591 48 16 O 1S 0.15558 -0.02204 0.11521 0.02898 0.04480 49 1PX 0.18856 0.15494 0.36812 0.03627 0.13899 50 1PY 0.18134 -0.07413 0.10711 0.03686 0.07093 51 1PZ 0.18305 0.09332 0.19442 -0.02585 -0.06802 52 17 O 1S -0.03164 0.06163 0.01914 -0.03925 -0.03518 53 1PX 0.14942 0.02177 0.22499 0.03987 0.08640 54 1PY -0.22487 -0.11540 -0.27639 -0.01801 0.03497 55 1PZ 0.30936 0.03266 0.14424 0.08260 -0.03475 56 18 H 1S -0.17433 -0.02114 0.11516 -0.22606 0.19412 57 19 H 1S -0.01996 0.09430 0.10281 -0.31298 -0.16073 21 22 23 24 25 O O O O O Eigenvalues -- -0.47189 -0.45401 -0.44348 -0.43331 -0.42617 1 1 C 1S -0.01391 0.02474 -0.02009 0.01445 0.01773 2 1PX -0.23392 0.00003 0.00228 -0.17045 -0.02144 3 1PY 0.03492 -0.27170 -0.10096 -0.00911 0.15157 4 1PZ 0.11083 0.14510 -0.05737 -0.13784 0.06853 5 2 C 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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 0.843404 Mulliken charges: 1 1 C -0.339800 2 C 0.122791 3 C -0.021851 4 C 0.069599 5 C -0.345848 6 C -0.005631 7 H 0.161127 8 H 0.166724 9 H 0.143168 10 C -0.319873 11 C -0.358033 12 H 0.167764 13 H 0.136603 14 H 0.161014 15 S 1.169968 16 O -0.612424 17 O -0.610844 18 H 0.158951 19 H 0.156596 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.173076 2 C 0.265959 3 C -0.021851 4 C 0.069599 5 C -0.178085 6 C 0.130972 10 C -0.002150 11 C -0.038068 15 S 1.169968 16 O -0.612424 17 O -0.610844 APT charges: 1 1 C -0.749271 2 C 0.317560 3 C -0.021282 4 C 0.124574 5 C -0.604871 6 C 0.316079 7 H 0.162699 8 H 0.217135 9 H 0.142601 10 C -0.384207 11 C -0.441915 12 H 0.180112 13 H 0.156102 14 H 0.213616 15 S 1.197411 16 O -0.678106 17 O -0.518583 18 H 0.158400 19 H 0.211951 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.532136 2 C 0.460161 3 C -0.021282 4 C 0.124574 5 C -0.424760 6 C 0.472181 10 C -0.009557 11 C -0.069900 15 S 1.197411 16 O -0.678106 17 O -0.518583 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6154 Y= -1.0781 Z= 1.4839 Tot= 1.9347 N-N= 3.495557394249D+02 E-N=-6.274454077742D+02 KE=-3.453928436345D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168409 -0.927396 2 O -1.107195 -1.027409 3 O -1.071300 -0.931002 4 O -1.014350 -1.021957 5 O -0.990056 -1.003305 6 O -0.899023 -0.909158 7 O -0.848098 -0.862475 8 O -0.772122 -0.773501 9 O -0.748556 -0.638222 10 O -0.716582 -0.719270 11 O -0.633576 -0.629359 12 O -0.607318 -0.580557 13 O -0.601197 -0.604287 14 O -0.586713 -0.497754 15 O -0.546546 -0.405682 16 O -0.539327 -0.464969 17 O -0.525065 -0.511764 18 O -0.518662 -0.434571 19 O -0.510339 -0.528877 20 O -0.490991 -0.485150 21 O -0.471885 -0.380343 22 O -0.454006 -0.435140 23 O -0.443481 -0.394796 24 O -0.433309 -0.382176 25 O -0.426175 -0.355376 26 O -0.402668 -0.386090 27 O -0.369115 -0.361202 28 O -0.350113 -0.281338 29 O -0.307683 -0.336515 30 V -0.030765 -0.281988 31 V -0.015052 -0.177750 32 V 0.022353 -0.140918 33 V 0.028400 -0.244912 34 V 0.044695 -0.247384 35 V 0.084179 -0.211987 36 V 0.101579 -0.068059 37 V 0.133939 -0.221186 38 V 0.138737 -0.224531 39 V 0.152076 -0.239699 40 V 0.166335 -0.180795 41 V 0.173052 -0.214223 42 V 0.188411 -0.249078 43 V 0.195939 -0.212922 44 V 0.208032 -0.210168 45 V 0.209867 -0.233911 46 V 0.211693 -0.217179 47 V 0.214692 -0.225430 48 V 0.219741 -0.241865 49 V 0.222781 -0.243517 50 V 0.227005 -0.244673 51 V 0.228419 -0.232241 52 V 0.238947 -0.253143 53 V 0.275030 -0.067959 54 V 0.285015 -0.126670 55 V 0.290415 -0.107163 56 V 0.297694 -0.108779 57 V 0.326578 -0.045355 Total kinetic energy from orbitals=-3.453928436345D+01 Exact polarizability: 93.847 11.203 130.076 19.072 6.225 92.226 Approx polarizability: 69.750 17.915 123.293 17.777 5.509 75.230 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 --- -482.8776 -1.2562 -0.5351 -0.0472 0.0963 0.6502 Low frequencies --- 1.9357 53.3948 97.6062 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.9126219 14.0351110 46.6059458 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 -- -482.8776 53.3948 97.6062 Red. masses -- 9.3131 4.0844 6.4755 Frc consts -- 1.2794 0.0069 0.0363 IR Inten -- 36.8277 0.2383 1.9943 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 0.07 -0.02 0.01 0.07 -0.05 -0.06 -0.03 2 6 0.45 0.19 -0.24 -0.02 0.00 0.06 0.02 -0.01 -0.03 3 6 0.02 0.04 -0.02 0.07 0.04 -0.02 0.06 0.00 0.00 4 6 0.01 0.02 0.00 -0.01 -0.01 0.07 0.11 -0.02 -0.01 5 6 0.24 0.05 -0.29 0.05 0.01 0.01 -0.02 -0.11 0.07 6 6 -0.02 -0.07 -0.05 0.04 0.01 0.03 -0.07 -0.11 0.02 7 1 -0.11 -0.06 0.09 0.35 0.19 -0.28 0.10 0.06 0.04 8 1 -0.28 0.01 0.07 -0.07 0.01 0.10 -0.07 -0.07 -0.07 9 1 0.31 0.08 -0.14 -0.06 -0.03 0.08 0.03 0.03 -0.06 10 6 -0.02 -0.02 0.01 0.25 0.14 -0.19 0.07 0.05 0.02 11 6 -0.01 0.00 0.02 -0.15 -0.08 0.21 0.32 0.06 -0.14 12 1 0.11 -0.02 -0.13 0.08 0.02 -0.03 -0.04 -0.16 0.13 13 1 -0.22 0.06 0.16 0.07 0.02 0.01 -0.13 -0.16 0.03 14 1 0.01 0.01 0.00 -0.21 -0.12 0.28 0.38 0.05 -0.17 15 16 -0.07 -0.02 0.13 -0.02 -0.01 -0.04 -0.03 0.06 0.05 16 8 -0.04 -0.01 -0.01 -0.13 0.00 -0.14 -0.41 0.12 -0.07 17 8 -0.36 -0.13 0.14 0.00 -0.09 0.02 0.10 -0.09 0.08 18 1 -0.05 -0.01 0.06 -0.21 -0.10 0.28 0.45 0.16 -0.24 19 1 0.03 0.00 -0.03 0.32 0.17 -0.25 0.04 0.07 0.01 4 5 6 A A A Frequencies -- 146.6938 181.2644 222.1917 Red. masses -- 6.8156 10.3107 5.5512 Frc consts -- 0.0864 0.1996 0.1615 IR Inten -- 5.2085 0.3194 14.9366 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.05 -0.10 0.03 0.12 -0.01 0.22 0.05 -0.09 2 6 0.04 0.09 -0.12 -0.04 0.06 0.00 0.22 0.10 -0.07 3 6 -0.01 0.07 -0.03 -0.01 0.07 -0.04 0.08 0.05 0.04 4 6 -0.04 0.04 0.01 0.02 0.10 -0.08 -0.06 0.05 0.12 5 6 -0.06 0.01 0.00 0.11 0.14 -0.15 -0.22 0.03 0.28 6 6 -0.12 0.01 -0.04 0.12 0.16 -0.09 -0.03 0.02 0.09 7 1 -0.32 -0.06 0.32 -0.13 0.02 0.09 -0.07 -0.06 0.13 8 1 -0.10 0.04 -0.13 0.04 0.12 0.03 0.38 0.06 -0.21 9 1 0.12 0.16 -0.19 -0.07 0.04 0.02 0.19 0.12 -0.08 10 6 -0.20 0.00 0.17 -0.11 0.03 0.06 0.06 0.00 0.04 11 6 -0.14 -0.02 0.13 -0.12 0.04 0.03 -0.03 0.10 -0.01 12 1 -0.07 -0.03 0.04 0.18 0.20 -0.24 -0.30 0.02 0.34 13 1 -0.18 -0.04 -0.03 0.20 0.18 -0.12 -0.07 0.00 0.10 14 1 -0.21 -0.07 0.21 -0.11 0.05 0.02 -0.15 0.11 0.04 15 16 0.14 -0.01 0.08 0.14 -0.21 -0.03 -0.05 -0.10 -0.05 16 8 0.00 -0.03 -0.33 -0.39 -0.03 0.39 -0.05 -0.11 -0.04 17 8 0.25 -0.14 0.13 0.14 -0.14 -0.12 -0.04 -0.03 -0.16 18 1 -0.16 -0.01 0.17 -0.23 -0.02 0.13 0.11 0.12 -0.20 19 1 -0.24 0.01 0.18 -0.18 0.00 0.12 0.17 0.02 -0.03 7 8 9 A A A Frequencies -- 252.8143 296.5919 327.8782 Red. masses -- 4.6266 11.4257 3.0678 Frc consts -- 0.1742 0.5922 0.1943 IR Inten -- 13.9204 40.6134 16.1839 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.01 -0.12 -0.07 0.00 0.07 -0.02 -0.03 0.03 2 6 -0.13 0.00 0.03 -0.01 0.00 0.05 0.03 -0.03 -0.01 3 6 -0.13 -0.01 0.05 -0.03 -0.01 0.02 0.01 -0.05 0.02 4 6 -0.10 -0.01 0.03 0.02 -0.02 -0.01 0.02 -0.06 0.02 5 6 -0.02 0.02 -0.03 0.03 -0.02 -0.01 0.01 -0.03 0.04 6 6 0.24 0.00 -0.16 -0.13 -0.01 0.11 -0.02 -0.04 0.03 7 1 0.11 0.16 -0.08 -0.05 -0.16 -0.27 0.21 0.25 0.31 8 1 0.38 -0.01 -0.24 -0.13 0.00 0.10 -0.06 -0.03 0.04 9 1 -0.21 0.01 0.05 0.11 0.00 0.01 0.04 -0.03 -0.02 10 6 0.00 0.11 -0.05 0.00 -0.15 -0.10 0.04 0.19 0.12 11 6 0.00 0.04 -0.10 0.04 -0.03 0.06 -0.16 -0.06 -0.20 12 1 -0.10 0.04 0.03 0.02 -0.02 0.00 0.00 -0.03 0.04 13 1 0.47 0.01 -0.30 -0.29 -0.01 0.22 -0.05 -0.05 0.04 14 1 0.07 0.11 -0.20 0.10 -0.06 0.04 -0.32 0.15 -0.26 15 16 -0.01 -0.05 0.17 0.27 -0.12 0.13 0.09 0.00 -0.06 16 8 -0.02 -0.07 -0.10 -0.20 -0.04 -0.21 -0.02 0.03 0.01 17 8 -0.04 0.03 0.08 -0.21 0.50 -0.21 -0.08 0.03 0.07 18 1 -0.01 0.02 -0.12 0.01 -0.01 0.12 -0.20 -0.27 -0.37 19 1 0.02 0.18 -0.11 0.11 -0.27 -0.07 -0.10 0.40 0.06 10 11 12 A A A Frequencies -- 335.0170 401.4622 427.4567 Red. masses -- 7.2939 2.5835 3.0209 Frc consts -- 0.4823 0.2453 0.3252 IR Inten -- 72.1455 0.0323 2.6841 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.03 0.16 0.02 0.00 -0.05 -0.01 0.03 2 6 -0.01 -0.09 -0.01 0.02 -0.06 0.00 0.05 0.02 -0.01 3 6 0.15 -0.04 -0.07 -0.11 -0.08 -0.06 -0.14 -0.07 0.18 4 6 0.16 0.00 -0.11 -0.06 -0.07 -0.11 -0.17 -0.04 0.16 5 6 0.15 0.03 -0.06 -0.04 0.03 -0.05 0.05 0.00 -0.10 6 6 -0.04 0.05 0.06 -0.08 0.06 0.12 -0.06 0.00 0.01 7 1 0.21 0.19 0.31 0.15 0.21 0.11 -0.09 -0.05 0.14 8 1 0.00 0.02 0.12 0.40 0.03 -0.05 -0.10 -0.02 0.05 9 1 0.01 -0.11 0.01 0.07 -0.12 0.03 0.16 0.08 -0.08 10 6 0.03 0.11 0.16 -0.06 0.13 -0.02 0.06 0.02 -0.01 11 6 -0.08 -0.08 -0.06 0.10 -0.07 0.07 0.01 0.05 -0.04 12 1 0.15 0.05 -0.07 -0.09 0.11 -0.07 0.17 0.00 -0.19 13 1 -0.19 0.05 0.16 -0.27 0.14 0.28 -0.11 0.02 0.05 14 1 -0.24 -0.02 -0.02 0.32 -0.24 0.07 0.36 0.24 -0.39 15 16 -0.21 -0.01 0.19 0.02 0.00 -0.02 0.00 0.01 0.00 16 8 0.01 -0.08 -0.07 0.00 0.01 0.01 0.02 0.01 0.00 17 8 0.16 0.08 -0.30 -0.01 -0.01 0.02 0.12 -0.02 -0.12 18 1 -0.17 -0.21 -0.08 0.07 0.10 0.30 -0.17 -0.05 0.12 19 1 -0.26 0.23 0.25 -0.21 0.30 -0.05 0.38 0.19 -0.32 13 14 15 A A A Frequencies -- 455.3260 490.9931 550.0927 Red. masses -- 2.7439 3.6156 3.3717 Frc consts -- 0.3352 0.5136 0.6011 IR Inten -- 7.1861 3.2555 3.2762 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.10 0.12 0.06 0.17 -0.05 0.06 -0.12 0.10 2 6 0.08 0.04 -0.03 -0.07 0.17 0.01 0.08 0.10 0.17 3 6 -0.02 0.00 -0.13 -0.12 0.12 0.01 -0.07 0.10 -0.01 4 6 -0.09 -0.13 0.01 0.12 -0.11 0.04 -0.06 0.06 -0.01 5 6 -0.05 0.00 0.08 0.16 -0.06 0.09 -0.06 -0.14 -0.14 6 6 0.17 0.01 0.02 0.00 -0.05 0.15 0.04 -0.17 0.09 7 1 -0.22 -0.02 0.24 -0.23 -0.06 -0.32 0.15 0.18 -0.31 8 1 -0.42 0.08 0.26 0.19 0.16 -0.26 0.00 -0.13 -0.07 9 1 0.16 -0.07 0.01 -0.09 0.14 0.03 0.10 0.10 0.16 10 6 -0.08 0.06 -0.03 -0.10 -0.01 -0.12 -0.07 0.06 -0.04 11 6 0.07 -0.09 -0.01 -0.01 -0.14 -0.08 -0.05 0.07 -0.02 12 1 -0.08 0.10 0.02 0.16 -0.03 0.05 -0.02 -0.13 -0.17 13 1 0.42 -0.03 -0.17 -0.21 -0.17 0.21 0.08 -0.03 0.13 14 1 0.04 -0.21 0.10 -0.04 0.09 -0.24 -0.34 -0.04 0.24 15 16 0.00 0.00 0.01 -0.02 0.00 -0.01 0.01 0.01 0.00 16 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 0.02 0.00 17 8 0.02 0.01 -0.05 0.03 -0.03 0.01 0.06 -0.02 -0.08 18 1 0.26 0.07 -0.12 -0.18 -0.39 -0.10 0.23 0.20 -0.29 19 1 0.01 0.21 -0.20 0.06 -0.19 -0.08 -0.31 -0.09 0.21 16 17 18 A A A Frequencies -- 596.8257 603.7330 720.9652 Red. masses -- 1.1844 1.4059 3.5495 Frc consts -- 0.2486 0.3019 1.0871 IR Inten -- 5.4593 5.3245 5.5898 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.02 -0.04 0.05 -0.02 0.04 0.05 -0.02 2 6 -0.05 -0.02 0.00 0.02 0.00 -0.07 -0.07 -0.03 -0.02 3 6 0.00 -0.01 0.01 -0.05 -0.06 0.07 0.24 0.09 -0.20 4 6 -0.02 -0.02 0.04 -0.04 -0.05 0.06 -0.22 -0.08 0.20 5 6 0.06 0.02 -0.04 0.03 0.05 0.03 0.02 -0.03 -0.07 6 6 -0.04 0.02 0.01 -0.01 0.05 -0.03 -0.02 -0.02 0.07 7 1 -0.20 -0.12 0.20 0.48 0.21 -0.43 0.06 0.00 0.00 8 1 0.13 0.02 -0.04 -0.03 0.05 0.02 0.10 0.05 -0.05 9 1 -0.09 -0.02 0.01 0.13 0.04 -0.13 -0.32 -0.15 0.14 10 6 0.01 -0.01 0.01 0.02 -0.01 0.00 0.00 -0.03 0.03 11 6 0.01 0.00 0.00 0.02 -0.02 0.00 0.01 0.03 -0.01 12 1 0.15 0.03 -0.12 0.08 0.05 -0.02 0.27 0.03 -0.31 13 1 -0.11 0.02 0.05 0.01 0.00 -0.07 -0.06 -0.02 0.09 14 1 -0.39 -0.18 0.36 -0.12 -0.09 0.13 0.30 0.17 -0.30 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 0.01 0.01 -0.01 -0.01 -0.01 0.02 0.03 18 1 0.43 0.19 -0.42 0.21 0.07 -0.19 -0.03 0.02 0.03 19 1 0.24 0.09 -0.20 -0.37 -0.21 0.38 -0.30 -0.16 0.31 19 20 21 A A A Frequencies -- 779.3020 823.6088 840.7411 Red. masses -- 1.4032 5.1089 2.8431 Frc consts -- 0.5021 2.0418 1.1841 IR Inten -- 112.2390 0.7741 1.6283 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 0.02 0.00 0.30 -0.04 -0.06 0.05 0.02 2 6 0.03 0.00 0.01 -0.08 -0.03 -0.18 -0.01 0.15 0.07 3 6 0.01 0.00 -0.02 -0.02 -0.14 0.10 0.09 0.04 0.10 4 6 0.01 0.02 -0.01 0.00 0.12 -0.12 -0.04 -0.10 -0.09 5 6 0.00 -0.02 0.00 -0.09 -0.17 -0.09 -0.12 0.01 -0.11 6 6 -0.03 0.01 0.04 0.14 -0.15 0.23 -0.04 0.03 -0.01 7 1 -0.03 -0.01 0.05 0.27 0.00 0.16 -0.01 -0.07 -0.04 8 1 0.44 0.01 -0.22 -0.25 0.26 -0.07 0.30 0.07 -0.31 9 1 0.49 0.12 -0.21 -0.19 -0.15 -0.06 -0.17 0.21 0.08 10 6 0.00 0.00 -0.01 0.10 -0.08 0.06 0.12 -0.01 0.12 11 6 0.00 0.01 0.00 -0.06 0.12 0.00 0.00 -0.15 -0.07 12 1 0.37 0.03 -0.33 0.05 -0.03 -0.30 -0.28 0.10 -0.06 13 1 0.35 -0.04 -0.23 0.13 -0.26 0.14 0.22 0.12 -0.13 14 1 0.00 0.02 -0.01 -0.03 -0.04 0.11 0.21 -0.39 0.01 15 16 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 16 8 -0.02 -0.06 0.00 0.00 0.00 0.00 0.01 0.03 0.00 17 8 0.02 0.07 0.08 0.00 0.01 0.03 -0.03 -0.04 -0.03 18 1 -0.05 -0.02 0.03 -0.07 0.26 0.17 0.05 0.04 0.09 19 1 -0.01 0.02 -0.01 0.07 0.08 -0.03 0.29 -0.25 0.18 22 23 24 A A A Frequencies -- 856.1023 916.8151 947.1553 Red. masses -- 2.6351 1.4186 1.5576 Frc consts -- 1.1379 0.7026 0.8233 IR Inten -- 6.6328 2.7906 7.9048 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 0.07 0.08 -0.04 -0.05 -0.02 -0.01 -0.02 2 6 -0.02 -0.06 -0.04 0.03 0.00 -0.01 0.03 0.12 0.07 3 6 -0.01 -0.03 -0.05 -0.02 0.01 0.02 0.00 -0.04 0.00 4 6 0.03 0.04 0.03 0.03 0.00 -0.03 0.00 0.00 -0.01 5 6 0.03 0.00 0.05 -0.07 0.01 0.06 0.03 0.02 0.05 6 6 -0.05 -0.02 0.04 -0.07 0.02 0.03 -0.02 0.00 -0.04 7 1 0.02 0.01 0.08 -0.09 0.00 -0.12 0.42 0.06 0.45 8 1 0.68 0.04 -0.28 -0.35 -0.05 0.21 -0.06 -0.01 -0.19 9 1 -0.06 -0.17 0.04 -0.26 -0.04 0.10 -0.29 0.09 0.18 10 6 -0.03 -0.01 -0.03 -0.01 0.03 0.01 0.01 -0.13 -0.06 11 6 0.00 0.05 0.03 0.01 -0.02 -0.01 -0.02 0.00 -0.03 12 1 0.03 -0.06 0.10 0.56 0.07 -0.47 0.18 -0.02 -0.04 13 1 0.38 -0.10 -0.27 0.28 0.01 -0.21 -0.06 -0.08 -0.06 14 1 -0.06 0.15 -0.02 0.01 -0.07 0.02 0.08 -0.14 0.03 15 16 0.05 0.01 0.05 0.01 0.00 0.02 0.00 0.00 0.00 16 8 0.04 0.14 -0.01 0.01 0.04 -0.01 0.00 -0.01 0.00 17 8 -0.10 -0.14 -0.13 -0.02 -0.03 -0.02 0.01 0.01 0.00 18 1 -0.05 -0.04 -0.01 -0.05 -0.03 0.06 0.01 0.14 0.09 19 1 -0.09 0.11 -0.08 0.09 -0.07 0.01 -0.36 0.39 -0.17 25 26 27 A A A Frequencies -- 949.8974 980.5350 989.3877 Red. masses -- 1.5537 1.5750 1.5624 Frc consts -- 0.8260 0.8922 0.9011 IR Inten -- 4.4804 2.6648 47.8473 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.00 0.03 0.00 -0.01 0.10 0.01 -0.05 2 6 -0.01 -0.03 0.00 0.04 -0.02 -0.03 -0.12 0.01 0.06 3 6 0.01 0.01 -0.01 -0.02 0.00 0.00 0.03 0.01 -0.01 4 6 -0.03 0.02 -0.02 -0.01 0.01 0.01 -0.01 0.00 0.01 5 6 0.08 0.01 0.10 0.11 0.00 -0.03 0.03 0.00 -0.02 6 6 0.05 -0.03 -0.01 -0.12 0.00 0.07 -0.05 0.00 0.05 7 1 -0.15 -0.02 -0.13 -0.03 0.02 -0.11 0.07 -0.02 0.20 8 1 0.06 -0.03 -0.04 -0.05 0.00 0.08 -0.39 -0.01 0.15 9 1 0.16 0.02 -0.09 -0.31 -0.15 0.18 0.63 0.27 -0.35 10 6 -0.01 0.05 0.01 -0.02 0.02 0.00 0.02 -0.04 -0.02 11 6 -0.11 0.03 -0.10 -0.04 0.01 -0.02 -0.01 -0.01 0.00 12 1 0.19 -0.03 0.02 -0.31 -0.12 0.39 -0.16 -0.01 0.14 13 1 -0.23 -0.15 0.10 0.52 -0.09 -0.39 0.24 -0.01 -0.14 14 1 0.30 -0.45 0.08 0.11 -0.11 -0.01 0.07 -0.02 -0.03 15 16 0.00 0.00 0.01 -0.01 0.01 -0.02 0.00 -0.01 0.01 16 8 0.00 0.02 0.00 -0.01 -0.05 0.01 0.01 0.05 0.00 17 8 -0.01 -0.02 -0.01 0.04 0.04 0.03 -0.04 -0.04 -0.02 18 1 0.05 0.56 0.33 0.07 0.21 0.04 0.03 0.05 0.00 19 1 0.10 -0.12 0.06 0.03 -0.03 0.00 -0.11 0.08 -0.01 28 29 30 A A A Frequencies -- 1028.5582 1039.6140 1138.6233 Red. masses -- 1.3860 1.3606 1.5366 Frc consts -- 0.8639 0.8664 1.1737 IR Inten -- 34.0539 102.9184 7.8778 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.12 -0.02 2 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 -0.06 3 6 -0.02 -0.01 0.02 0.04 0.02 -0.03 0.01 0.02 0.01 4 6 0.04 0.02 -0.04 0.01 0.00 -0.01 -0.03 0.00 -0.04 5 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.06 0.05 0.04 6 6 0.01 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 0.11 7 1 -0.16 -0.08 0.14 0.45 0.22 -0.42 0.00 0.00 -0.01 8 1 0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.08 -0.12 -0.23 9 1 -0.04 -0.01 0.02 0.06 0.01 -0.02 -0.33 0.47 -0.25 10 6 0.04 0.02 -0.04 -0.11 -0.06 0.11 0.00 0.00 0.00 11 6 -0.11 -0.05 0.11 -0.04 -0.02 0.04 0.01 0.01 0.02 12 1 0.06 0.01 -0.06 0.03 0.01 -0.03 -0.27 0.59 -0.16 13 1 -0.03 0.01 0.02 -0.02 0.00 0.01 0.11 0.05 0.10 14 1 0.44 0.22 -0.43 0.16 0.07 -0.15 -0.06 0.09 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 18 1 0.45 0.20 -0.43 0.15 0.07 -0.15 0.00 -0.02 -0.02 19 1 -0.14 -0.08 0.14 0.44 0.23 -0.43 -0.02 0.03 -0.01 31 32 33 A A A Frequencies -- 1146.1842 1168.0424 1182.6670 Red. masses -- 1.4811 9.6129 1.0941 Frc consts -- 1.1464 7.7272 0.9017 IR Inten -- 32.0172 180.9570 7.8123 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.03 0.03 -0.02 0.00 0.01 0.02 0.00 2 6 -0.02 -0.04 -0.08 -0.09 0.00 0.03 0.02 0.00 0.03 3 6 0.00 0.09 0.04 0.01 -0.04 -0.03 0.00 0.03 0.01 4 6 0.06 0.00 0.06 -0.01 0.00 -0.02 -0.04 0.00 -0.04 5 6 -0.05 -0.04 -0.03 0.01 0.05 0.04 0.01 -0.02 0.00 6 6 0.02 0.01 0.01 0.00 -0.03 0.03 0.00 0.00 -0.02 7 1 0.07 0.02 0.07 -0.01 -0.01 0.00 0.03 0.00 0.03 8 1 0.28 0.01 0.47 -0.31 -0.05 -0.52 0.28 0.05 0.56 9 1 -0.20 0.34 -0.24 0.24 -0.10 -0.03 -0.07 0.20 -0.07 10 6 -0.02 -0.04 -0.04 0.01 0.01 0.02 0.00 -0.01 0.00 11 6 -0.03 -0.03 -0.04 0.00 0.01 0.03 0.01 0.00 0.01 12 1 0.07 -0.23 0.05 0.02 0.24 -0.15 -0.09 0.17 -0.09 13 1 0.14 0.44 0.20 0.02 -0.04 0.00 -0.21 -0.62 -0.26 14 1 0.12 -0.18 0.02 0.00 0.10 -0.06 -0.03 0.05 -0.01 15 16 0.01 0.03 0.00 0.12 0.32 0.03 0.01 0.01 0.00 16 8 -0.01 -0.04 0.01 -0.10 -0.49 0.07 0.00 -0.02 0.00 17 8 0.00 -0.01 -0.01 -0.12 -0.15 -0.13 -0.01 -0.01 -0.01 18 1 0.01 0.08 0.05 0.03 0.00 -0.03 -0.01 -0.04 -0.03 19 1 -0.15 0.16 -0.08 0.09 -0.07 0.02 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 1243.9510 1305.8665 1328.8555 Red. masses -- 1.3948 1.3362 1.2510 Frc consts -- 1.2717 1.3426 1.3015 IR Inten -- 0.6715 15.7655 19.1394 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 -0.02 -0.01 -0.05 -0.01 -0.04 -0.01 2 6 -0.01 -0.02 -0.04 -0.02 0.09 0.00 -0.01 -0.01 -0.04 3 6 -0.01 0.11 0.06 -0.02 -0.04 -0.04 -0.02 0.08 0.02 4 6 0.08 0.00 0.08 -0.03 -0.02 -0.04 -0.06 0.03 -0.05 5 6 -0.03 -0.01 -0.02 0.05 -0.05 0.05 0.02 0.03 0.02 6 6 -0.01 -0.02 -0.01 -0.02 -0.04 -0.02 0.02 -0.01 0.03 7 1 0.07 0.02 0.08 0.19 0.07 0.23 0.32 0.12 0.40 8 1 0.02 -0.02 0.02 0.19 0.01 0.40 0.02 -0.03 0.02 9 1 0.25 -0.55 0.21 0.07 -0.14 0.10 0.06 -0.16 0.04 10 6 -0.01 -0.03 -0.03 0.00 0.01 0.00 -0.02 0.00 -0.02 11 6 -0.02 -0.02 -0.03 0.01 0.00 0.01 0.00 0.03 0.02 12 1 -0.30 0.56 -0.27 -0.05 0.17 -0.06 0.09 -0.11 0.08 13 1 -0.02 -0.04 -0.02 0.13 0.39 0.15 0.02 -0.01 0.03 14 1 0.08 -0.13 0.02 -0.24 0.31 -0.09 0.25 -0.32 0.11 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 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 0.01 0.08 0.06 0.06 0.26 0.19 -0.10 -0.41 -0.31 19 1 -0.11 0.11 -0.05 0.24 -0.30 0.09 0.25 -0.34 0.09 37 38 39 A A A Frequencies -- 1344.5243 1371.1297 1433.9718 Red. masses -- 1.3759 2.4256 4.2651 Frc consts -- 1.4655 2.6867 5.1673 IR Inten -- 4.7701 26.3501 10.1831 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.05 -0.01 -0.05 -0.02 -0.04 -0.21 -0.04 2 6 0.02 -0.08 -0.01 -0.01 -0.03 -0.06 -0.12 0.23 -0.12 3 6 -0.03 0.06 0.00 0.02 0.19 0.12 0.00 -0.12 -0.05 4 6 0.05 -0.03 0.04 -0.15 -0.03 -0.17 0.09 0.00 0.09 5 6 -0.05 0.03 -0.04 0.04 0.04 0.04 -0.11 0.25 -0.11 6 6 0.01 0.04 0.01 0.02 0.00 0.04 0.11 -0.02 0.18 7 1 0.28 0.12 0.36 -0.08 -0.07 -0.12 -0.06 -0.04 -0.10 8 1 -0.13 -0.02 -0.27 0.00 -0.04 -0.03 0.19 -0.15 0.34 9 1 -0.08 0.13 -0.09 0.17 -0.35 0.10 0.09 -0.31 0.10 10 6 -0.04 0.01 -0.04 0.05 -0.06 0.02 0.02 0.00 0.02 11 6 0.01 -0.05 -0.02 0.04 -0.07 0.01 0.01 -0.03 -0.01 12 1 0.05 -0.13 0.04 0.22 -0.33 0.18 0.17 -0.31 0.20 13 1 -0.09 -0.26 -0.11 0.03 0.00 0.04 -0.05 -0.47 -0.03 14 1 -0.24 0.27 -0.11 -0.31 0.36 -0.13 -0.01 0.01 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.01 0.01 0.00 18 1 0.10 0.34 0.27 0.07 0.15 0.14 0.04 0.07 0.08 19 1 0.23 -0.33 0.07 -0.26 0.36 -0.07 0.00 0.01 0.00 40 41 42 A A A Frequencies -- 1491.2132 1600.3576 1761.1705 Red. masses -- 9.7029 8.6313 9.9171 Frc consts -- 12.7124 13.0244 18.1234 IR Inten -- 233.3385 50.8626 3.2543 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.06 0.51 -0.13 0.21 -0.28 0.01 0.00 0.02 2 6 -0.21 0.11 -0.22 0.16 -0.22 0.26 -0.01 -0.02 -0.01 3 6 0.03 -0.01 0.01 0.01 0.03 0.02 -0.17 0.01 -0.17 4 6 -0.02 -0.02 -0.07 0.02 0.01 0.03 -0.15 0.63 0.15 5 6 0.00 0.22 0.10 -0.05 0.43 -0.05 0.04 -0.05 0.03 6 6 -0.18 -0.41 -0.25 -0.02 -0.46 0.01 0.00 -0.02 -0.01 7 1 -0.02 -0.03 -0.03 -0.01 0.04 0.03 0.03 -0.08 -0.01 8 1 0.07 0.00 -0.07 0.13 0.15 0.28 -0.01 -0.01 0.00 9 1 -0.09 0.15 -0.24 -0.01 0.16 0.07 -0.04 0.02 -0.04 10 6 0.02 -0.02 0.02 -0.04 0.02 -0.03 0.12 -0.05 0.10 11 6 0.01 0.01 0.02 0.02 -0.06 -0.01 0.13 -0.49 -0.11 12 1 0.07 0.28 -0.12 0.13 0.02 0.12 -0.06 0.12 -0.03 13 1 0.06 -0.01 -0.09 0.18 0.20 0.21 0.00 0.00 0.03 14 1 -0.01 0.05 -0.01 -0.03 0.00 -0.03 -0.11 -0.15 -0.19 15 16 -0.01 -0.02 -0.03 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 0.09 0.07 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.07 -0.01 0.05 0.00 0.04 0.19 -0.14 0.14 19 1 0.00 0.02 -0.01 0.00 -0.02 -0.02 0.06 0.02 0.07 43 44 45 A A A Frequencies -- 1767.6351 2723.0418 2728.1427 Red. masses -- 9.8019 1.0946 1.0950 Frc consts -- 18.0446 4.7818 4.8015 IR Inten -- 3.6790 37.0402 40.8669 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.06 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 3 6 0.48 -0.24 0.38 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 -0.10 0.20 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 0.01 6 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.09 0.27 0.03 -0.31 0.65 0.02 0.03 -0.07 0.00 8 1 0.01 0.02 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 9 1 0.07 -0.09 0.03 -0.04 -0.08 -0.13 0.00 0.00 0.00 10 6 -0.39 0.18 -0.31 0.00 -0.08 -0.04 0.00 0.01 0.00 11 6 0.05 -0.17 -0.03 -0.01 0.00 -0.01 -0.06 0.00 -0.06 12 1 -0.04 0.01 -0.03 -0.01 -0.01 -0.01 -0.06 -0.07 -0.08 13 1 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.02 0.03 14 1 -0.07 -0.02 -0.08 0.03 0.04 0.05 0.26 0.40 0.47 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.07 -0.05 0.05 0.05 -0.04 0.04 0.50 -0.40 0.33 19 1 -0.11 -0.17 -0.20 0.30 0.32 0.48 -0.03 -0.04 -0.05 46 47 48 A A A Frequencies -- 2736.1274 2743.3506 2753.0312 Red. masses -- 1.0731 1.0700 1.0734 Frc consts -- 4.7335 4.7445 4.7933 IR Inten -- 96.1749 23.7470 127.2255 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 2 6 -0.02 -0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.01 0.02 0.03 0.02 -0.03 -0.03 -0.04 6 6 0.00 0.00 0.00 -0.03 0.03 -0.04 -0.02 0.01 -0.03 7 1 -0.06 0.12 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 8 1 0.01 -0.14 0.00 -0.01 0.10 0.00 -0.01 0.23 -0.01 9 1 0.26 0.49 0.80 0.03 0.05 0.09 -0.01 -0.02 -0.03 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 12 1 0.05 0.06 0.07 -0.28 -0.30 -0.36 0.41 0.45 0.53 13 1 -0.02 0.02 -0.02 0.39 -0.37 0.61 0.25 -0.25 0.40 14 1 0.01 0.01 0.02 -0.02 -0.04 -0.04 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.01 0.01 -0.05 0.04 -0.03 0.07 -0.05 0.05 19 1 0.04 0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2771.0391 2779.5119 2788.2673 Red. masses -- 1.0745 1.0551 1.0544 Frc consts -- 4.8613 4.8026 4.8297 IR Inten -- 213.3821 220.5006 122.7660 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 0.01 0.00 2 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.04 0.11 0.01 -0.23 0.54 0.04 -0.12 0.28 0.02 8 1 -0.05 0.94 -0.03 0.01 -0.13 0.00 0.00 -0.08 0.00 9 1 0.04 0.07 0.11 -0.01 -0.02 -0.04 -0.01 -0.02 -0.03 10 6 0.01 0.00 0.01 0.04 -0.02 0.04 0.02 -0.01 0.02 11 6 0.00 0.00 0.00 -0.01 0.03 0.01 0.01 -0.05 -0.01 12 1 -0.05 -0.06 -0.07 0.00 0.00 0.00 0.03 0.04 0.05 13 1 -0.10 0.10 -0.16 0.01 -0.01 0.01 0.02 -0.02 0.04 14 1 0.01 0.01 0.01 -0.15 -0.18 -0.24 0.28 0.35 0.47 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 0.02 -0.01 0.22 -0.16 0.15 -0.43 0.30 -0.30 19 1 -0.05 -0.07 -0.09 -0.28 -0.35 -0.47 -0.14 -0.18 -0.24 ------------------- - 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 -- 1393.169021638.216511927.12583 X 0.99025 -0.11591 0.07725 Y 0.11439 0.99315 0.02380 Z -0.07948 -0.01473 0.99673 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06217 0.05287 0.04494 Rotational constants (GHZ): 1.29542 1.10165 0.93649 1 imaginary frequencies ignored. Zero-point vibrational energy 344636.5 (Joules/Mol) 82.37011 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.82 140.43 211.06 260.80 319.68 (Kelvin) 363.74 426.73 471.74 482.01 577.61 615.01 655.11 706.43 791.46 858.70 868.64 1037.31 1121.24 1184.99 1209.64 1231.74 1319.09 1362.74 1366.69 1410.77 1423.51 1479.86 1495.77 1638.22 1649.10 1680.55 1701.59 1789.77 1878.85 1911.92 1934.47 1972.75 2063.16 2145.52 2302.55 2533.93 2543.23 3917.84 3925.18 3936.67 3947.06 3960.99 3986.90 3999.09 4011.69 Zero-point correction= 0.131265 (Hartree/Particle) Thermal correction to Energy= 0.141519 Thermal correction to Enthalpy= 0.142463 Thermal correction to Gibbs Free Energy= 0.095520 Sum of electronic and zero-point Energies= 0.140801 Sum of electronic and thermal Energies= 0.151054 Sum of electronic and thermal Enthalpies= 0.151999 Sum of electronic and thermal Free Energies= 0.105055 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.804 38.811 98.801 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.865 Vibrational 87.027 32.850 27.671 Vibration 1 0.596 1.976 4.688 Vibration 2 0.603 1.951 3.502 Vibration 3 0.617 1.906 2.715 Vibration 4 0.630 1.865 2.315 Vibration 5 0.648 1.807 1.941 Vibration 6 0.664 1.758 1.711 Vibration 7 0.690 1.680 1.436 Vibration 8 0.711 1.620 1.271 Vibration 9 0.716 1.606 1.236 Vibration 10 0.767 1.467 0.957 Vibration 11 0.789 1.410 0.867 Vibration 12 0.814 1.349 0.780 Vibration 13 0.847 1.270 0.681 Vibration 14 0.905 1.139 0.544 Vibration 15 0.955 1.039 0.455 Vibration 16 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.115905D-43 -43.935898 -101.166145 Total V=0 0.276527D+17 16.441737 37.858498 Vib (Bot) 0.180343D-57 -57.743902 -132.960247 Vib (Bot) 1 0.387028D+01 0.587742 1.353326 Vib (Bot) 2 0.210357D+01 0.322957 0.743637 Vib (Bot) 3 0.138357D+01 0.141000 0.324664 Vib (Bot) 4 0.110757D+01 0.044371 0.102168 Vib (Bot) 5 0.889418D+00 -0.050894 -0.117188 Vib (Bot) 6 0.770962D+00 -0.112967 -0.260116 Vib (Bot) 7 0.642431D+00 -0.192173 -0.442495 Vib (Bot) 8 0.570607D+00 -0.243663 -0.561055 Vib (Bot) 9 0.555992D+00 -0.254931 -0.587001 Vib (Bot) 10 0.443492D+00 -0.353114 -0.813075 Vib (Bot) 11 0.408425D+00 -0.388888 -0.895448 Vib (Bot) 12 0.374993D+00 -0.425977 -0.980849 Vib (Bot) 13 0.337402D+00 -0.471852 -1.086479 Vib (Bot) 14 0.285258D+00 -0.544762 -1.254360 Vib (Bot) 15 0.251006D+00 -0.600315 -1.382277 Vib (Bot) 16 0.246377D+00 -0.608399 -1.400891 Vib (V=0) 0.430263D+03 2.633734 6.064396 Vib (V=0) 1 0.440244D+01 0.643694 1.482159 Vib (V=0) 2 0.266218D+01 0.425237 0.979145 Vib (V=0) 3 0.197114D+01 0.294718 0.678612 Vib (V=0) 4 0.171520D+01 0.234315 0.539529 Vib (V=0) 5 0.152033D+01 0.181937 0.418925 Vib (V=0) 6 0.141890D+01 0.151953 0.349884 Vib (V=0) 7 0.131407D+01 0.118620 0.273133 Vib (V=0) 8 0.125868D+01 0.099915 0.230062 Vib (V=0) 9 0.124775D+01 0.096127 0.221340 Vib (V=0) 10 0.116835D+01 0.067571 0.155589 Vib (V=0) 11 0.114561D+01 0.059036 0.135936 Vib (V=0) 12 0.112500D+01 0.051151 0.117779 Vib (V=0) 13 0.110319D+01 0.042651 0.098208 Vib (V=0) 14 0.107565D+01 0.031671 0.072925 Vib (V=0) 15 0.105947D+01 0.025088 0.057767 Vib (V=0) 16 0.105741D+01 0.024242 0.055819 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.750739D+06 5.875489 13.528813 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007584 0.000004357 -0.000007171 2 6 0.000007427 -0.000006738 0.000004295 3 6 -0.000007234 -0.000004365 -0.000003238 4 6 -0.000001595 0.000000845 -0.000001587 5 6 0.000005973 -0.000011176 0.000001589 6 6 0.000001150 0.000003449 0.000005967 7 1 0.000000345 -0.000000032 0.000000301 8 1 -0.000001150 -0.000000004 -0.000000230 9 1 -0.000000436 -0.000000977 0.000001515 10 6 -0.000000470 0.000000024 -0.000001451 11 6 0.000001825 -0.000000869 0.000002127 12 1 -0.000001288 0.000000818 -0.000001127 13 1 -0.000000701 -0.000000207 -0.000000140 14 1 -0.000000266 0.000000156 -0.000000133 15 16 -0.000017219 0.000002488 -0.000009549 16 8 -0.000000886 0.000002748 -0.000003555 17 8 0.000006705 0.000009487 0.000012371 18 1 0.000000238 0.000000018 0.000000139 19 1 -0.000000002 -0.000000022 -0.000000123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017219 RMS 0.000004720 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000065329 RMS 0.000007963 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 --- -0.07500 0.00215 0.01082 0.01161 0.01249 Eigenvalues --- 0.01688 0.01837 0.01926 0.01959 0.02071 Eigenvalues --- 0.02530 0.02975 0.04214 0.04429 0.04713 Eigenvalues --- 0.05447 0.07220 0.07905 0.08496 0.08532 Eigenvalues --- 0.08610 0.10138 0.10339 0.10663 0.10776 Eigenvalues --- 0.10853 0.13988 0.14735 0.15125 0.16088 Eigenvalues --- 0.18494 0.22372 0.25906 0.26451 0.26828 Eigenvalues --- 0.26896 0.27042 0.27597 0.27924 0.28068 Eigenvalues --- 0.28525 0.36633 0.37091 0.39171 0.44802 Eigenvalues --- 0.50192 0.53858 0.62494 0.75610 0.76643 Eigenvalues --- 0.81644 Eigenvectors required to have negative eigenvalues: R6 R19 D28 D36 R2 1 -0.76456 0.23257 -0.18913 0.18347 -0.16941 D37 R1 R11 D1 D30 1 0.16462 0.16228 0.15564 -0.15017 -0.14113 Angle between quadratic step and forces= 81.61 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031295 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63215 0.00001 0.00000 -0.00001 -0.00001 2.63214 R2 2.66453 0.00000 0.00000 0.00001 0.00001 2.66454 R3 2.04930 0.00000 0.00000 0.00000 0.00000 2.04929 R4 2.81132 0.00001 0.00000 0.00001 0.00001 2.81132 R5 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R6 3.62411 -0.00001 0.00000 0.00014 0.00014 3.62425 R7 2.80998 0.00000 0.00000 -0.00001 -0.00001 2.80997 R8 2.53220 0.00000 0.00000 0.00000 0.00000 2.53220 R9 2.79569 0.00000 0.00000 -0.00001 -0.00001 2.79568 R10 2.53483 0.00000 0.00000 0.00000 0.00000 2.53484 R11 2.62153 0.00001 0.00000 -0.00001 -0.00001 2.62153 R12 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R13 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R14 2.04386 0.00000 0.00000 0.00000 0.00000 2.04385 R15 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R16 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R17 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R18 2.69535 0.00000 0.00000 -0.00001 -0.00001 2.69534 R19 2.78081 -0.00001 0.00000 -0.00002 -0.00002 2.78079 A1 2.05873 0.00000 0.00000 -0.00001 -0.00001 2.05872 A2 2.11116 0.00000 0.00000 0.00001 0.00001 2.11117 A3 2.10175 0.00000 0.00000 0.00001 0.00001 2.10176 A4 2.08649 0.00000 0.00000 -0.00002 -0.00002 2.08647 A5 2.11132 0.00000 0.00000 0.00003 0.00003 2.11134 A6 1.67342 -0.00001 0.00000 -0.00003 -0.00003 1.67340 A7 2.04581 0.00000 0.00000 -0.00001 -0.00001 2.04579 A8 1.63222 0.00001 0.00000 0.00014 0.00014 1.63235 A9 1.66848 0.00001 0.00000 -0.00008 -0.00008 1.66841 A10 2.01006 0.00000 0.00000 0.00001 0.00001 2.01007 A11 2.10675 0.00000 0.00000 -0.00001 -0.00001 2.10675 A12 2.16630 0.00000 0.00000 0.00000 0.00000 2.16630 A13 2.01143 0.00000 0.00000 0.00000 0.00000 2.01144 A14 2.15278 0.00000 0.00000 -0.00001 -0.00001 2.15277 A15 2.11886 0.00000 0.00000 0.00000 0.00000 2.11887 A16 2.08793 0.00000 0.00000 0.00005 0.00005 2.08798 A17 2.02899 0.00000 0.00000 0.00000 0.00000 2.02899 A18 2.10213 0.00000 0.00000 -0.00001 -0.00001 2.10212 A19 2.08928 0.00000 0.00000 0.00002 0.00002 2.08930 A20 2.08357 0.00000 0.00000 -0.00001 -0.00001 2.08356 A21 2.10314 0.00000 0.00000 -0.00001 -0.00001 2.10313 A22 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A23 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A24 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A25 2.15194 0.00000 0.00000 0.00000 0.00000 2.15194 A26 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A27 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A28 2.28102 0.00001 0.00000 0.00006 0.00006 2.28108 A29 2.09601 -0.00007 0.00000 -0.00018 -0.00018 2.09583 D1 -0.53183 0.00000 0.00000 0.00002 0.00002 -0.53181 D2 2.91652 0.00000 0.00000 0.00005 0.00005 2.91657 D3 1.16864 0.00000 0.00000 0.00016 0.00016 1.16880 D4 2.77180 0.00000 0.00000 -0.00002 -0.00002 2.77177 D5 -0.06304 0.00000 0.00000 0.00001 0.00001 -0.06303 D6 -1.81092 0.00000 0.00000 0.00012 0.00012 -1.81080 D7 0.02240 0.00000 0.00000 -0.00007 -0.00007 0.02233 D8 -2.99122 0.00000 0.00000 -0.00009 -0.00009 -2.99131 D9 3.00287 0.00000 0.00000 -0.00003 -0.00003 3.00284 D10 -0.01076 0.00000 0.00000 -0.00004 -0.00004 -0.01080 D11 0.51172 0.00000 0.00000 0.00023 0.00023 0.51195 D12 -2.61776 0.00000 0.00000 0.00028 0.00028 -2.61748 D13 -2.92531 0.00000 0.00000 0.00020 0.00020 -2.92510 D14 0.22840 0.00000 0.00000 0.00026 0.00026 0.22865 D15 -1.21252 0.00001 0.00000 0.00019 0.00019 -1.21234 D16 1.94118 0.00001 0.00000 0.00024 0.00024 1.94142 D17 -1.12044 0.00001 0.00000 0.00006 0.00006 -1.12037 D18 0.97745 0.00000 0.00000 0.00006 0.00006 0.97750 D19 3.03350 0.00000 0.00000 0.00005 0.00005 3.03355 D20 -0.01255 0.00000 0.00000 -0.00039 -0.00039 -0.01294 D21 -3.13800 0.00000 0.00000 -0.00048 -0.00048 -3.13848 D22 3.11647 0.00000 0.00000 -0.00045 -0.00045 3.11602 D23 -0.00898 0.00000 0.00000 -0.00054 -0.00054 -0.00952 D24 3.12224 0.00000 0.00000 -0.00006 -0.00006 3.12218 D25 -0.02147 0.00000 0.00000 -0.00005 -0.00005 -0.02153 D26 -0.00612 0.00000 0.00000 0.00000 0.00000 -0.00612 D27 3.13336 0.00000 0.00000 0.00000 0.00000 3.13336 D28 -0.47660 0.00000 0.00000 0.00035 0.00035 -0.47625 D29 3.04011 0.00000 0.00000 0.00024 0.00024 3.04035 D30 2.64920 0.00000 0.00000 0.00043 0.00043 2.64963 D31 -0.11728 0.00000 0.00000 0.00033 0.00033 -0.11695 D32 -3.13878 0.00000 0.00000 0.00002 0.00002 -3.13875 D33 -0.00752 0.00000 0.00000 0.00002 0.00002 -0.00750 D34 0.01992 0.00000 0.00000 -0.00007 -0.00007 0.01985 D35 -3.13201 0.00000 0.00000 -0.00007 -0.00007 -3.13208 D36 0.49166 0.00000 0.00000 -0.00010 -0.00010 0.49156 D37 -2.77936 0.00000 0.00000 -0.00009 -0.00009 -2.77944 D38 -3.04096 0.00000 0.00000 0.00001 0.00001 -3.04095 D39 -0.02879 0.00000 0.00000 0.00003 0.00003 -0.02877 D40 -1.84480 0.00000 0.00000 -0.00015 -0.00015 -1.84495 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000946 0.001800 YES RMS Displacement 0.000313 0.001200 YES Predicted change in Energy=-7.500391D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3929 -DE/DX = 0.0 ! ! R2 R(1,6) 1.41 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0844 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4877 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0917 -DE/DX = 0.0 ! ! R6 R(2,17) 1.9178 -DE/DX = 0.0 ! ! R7 R(3,4) 1.487 -DE/DX = 0.0 ! ! R8 R(3,10) 1.34 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4794 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3414 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3873 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0904 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0816 -DE/DX = 0.0 ! ! R15 R(10,19) 1.0806 -DE/DX = 0.0 ! ! R16 R(11,14) 1.08 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0796 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4263 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4715 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9563 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.9608 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.4214 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.5472 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.9696 -DE/DX = 0.0 ! ! A6 A(1,2,17) 95.8801 -DE/DX = 0.0 ! ! A7 A(3,2,9) 117.2161 -DE/DX = 0.0 ! ! A8 A(3,2,17) 93.5191 -DE/DX = 0.0 ! ! A9 A(9,2,17) 95.5971 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.1681 -DE/DX = 0.0 ! ! A11 A(2,3,10) 120.7082 -DE/DX = 0.0 ! ! A12 A(4,3,10) 124.1198 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.2465 -DE/DX = 0.0 ! ! A14 A(3,4,11) 123.345 -DE/DX = 0.0 ! ! A15 A(5,4,11) 121.4019 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.6298 -DE/DX = 0.0 ! ! A17 A(4,5,12) 116.2525 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.4434 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.7069 -DE/DX = 0.0 ! ! A20 A(1,6,13) 119.3799 -DE/DX = 0.0 ! ! A21 A(5,6,13) 120.5009 -DE/DX = 0.0 ! ! A22 A(3,10,7) 123.4153 -DE/DX = 0.0 ! ! A23 A(3,10,19) 123.5075 -DE/DX = 0.0 ! ! A24 A(7,10,19) 113.0772 -DE/DX = 0.0 ! ! A25 A(4,11,14) 123.2969 -DE/DX = 0.0 ! ! A26 A(4,11,18) 123.6917 -DE/DX = 0.0 ! ! A27 A(14,11,18) 113.0091 -DE/DX = 0.0 ! ! A28 A(16,15,17) 130.6928 -DE/DX = 0.0 ! ! A29 A(2,17,15) 120.0927 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) -30.4717 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 167.1041 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) 66.958 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 158.8123 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) -3.6119 -DE/DX = 0.0 ! ! D6 D(8,1,2,17) -103.758 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 1.2836 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -171.3845 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) 172.0518 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) -0.6163 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 29.3194 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) -149.9869 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) -167.6077 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) 13.0861 -DE/DX = 0.0 ! ! D15 D(17,2,3,4) -69.4725 -DE/DX = 0.0 ! ! D16 D(17,2,3,10) 111.2213 -DE/DX = 0.0 ! ! D17 D(1,2,17,15) -64.1962 -DE/DX = 0.0 ! ! D18 D(3,2,17,15) 56.0036 -DE/DX = 0.0 ! ! D19 D(9,2,17,15) 173.8067 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -0.7192 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) -179.7942 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) 178.5603 -DE/DX = 0.0 ! ! D23 D(10,3,4,11) -0.5147 -DE/DX = 0.0 ! ! D24 D(2,3,10,7) 178.891 -DE/DX = 0.0 ! ! D25 D(2,3,10,19) -1.2303 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) -0.3505 -DE/DX = 0.0 ! ! D27 D(4,3,10,19) 179.5281 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -27.307 -DE/DX = 0.0 ! ! D29 D(3,4,5,12) 174.1857 -DE/DX = 0.0 ! ! D30 D(11,4,5,6) 151.7877 -DE/DX = 0.0 ! ! D31 D(11,4,5,12) -6.7196 -DE/DX = 0.0 ! ! D32 D(3,4,11,14) -179.8386 -DE/DX = 0.0 ! ! D33 D(3,4,11,18) -0.4309 -DE/DX = 0.0 ! ! D34 D(5,4,11,14) 1.1416 -DE/DX = 0.0 ! ! D35 D(5,4,11,18) -179.4508 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) 28.1701 -DE/DX = 0.0 ! ! D37 D(4,5,6,13) -159.2453 -DE/DX = 0.0 ! ! D38 D(12,5,6,1) -174.2342 -DE/DX = 0.0 ! ! D39 D(12,5,6,13) -1.6496 -DE/DX = 0.0 ! ! D40 D(16,15,17,2) -105.6991 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-279|Freq|RPM6|ZDO|C8H8O2S1|HA3915|23-Feb-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-0.2511787989,-0.3027823751,-0.0120638604|C, -0.7058302845,-1.0134691912,1.0962282445|C,-1.123291924,-2.4324807369, 0.9370550843|C,-0.4308331794,-3.1775043345,-0.1476292526|C,0.558709276 1,-2.393825417,-0.9191997603|C,0.4075969301,-1.0194558797,-1.032118794 4|H,-2.418738766,-3.9797290549,1.6366365586|H,-0.2641372975,0.78152305 53,-0.0232180296|H,-1.0308122736,-0.495878383,2.0008408484|C,-2.069847 5715,-2.9598407698,1.7253960045|C,-0.6829447758,-4.4629236692,-0.43646 52687|H,1.1463287828,-2.9471506728,-1.6524115566|H,0.8964001928,-0.473 415717,-1.8395417657|H,-0.1777127664,-5.0040372484,-1.2228567258|S,1.9 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Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 11:11:15 2018.