Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4040. 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 08-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\ch elo_guessts_tsberny_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 0.78076 -0.70137 -0.00014 C 0.79234 0.71467 -0.00011 C 2.0326 1.38514 -0.00022 C 3.23729 0.68565 -0.00037 C 3.22571 -0.7128 -0.0004 C 2.00959 -1.39231 -0.00029 C -0.43203 -1.52535 -0.00003 C -0.40659 1.55524 0.00004 H 2.04466 2.47518 -0.00019 H 4.18247 1.2255 -0.00045 H 4.1618 -1.26821 -0.00052 H 2.00427 -2.48237 -0.00032 H -0.63029 -2.08845 -0.90405 H -0.6122 2.1113 -0.90478 S -2.08724 -0.00128 0.00028 O -2.74673 -0.0018 1.26172 O -2.74714 -0.00174 -1.26096 H -0.61196 2.11133 0.9049 H -0.63005 -2.08857 0.90396 Add virtual bond connecting atoms S15 and C7 Dist= 4.25D+00. Add virtual bond connecting atoms S15 and C8 Dist= 4.33D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4161 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4098 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4662 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4099 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.4642 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.393 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0901 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3985 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0885 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3931 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0885 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0901 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0833 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.25 calculate D2E/DX2 analytically ! ! R15 R(7,19) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0818 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.2907 calculate D2E/DX2 analytically ! ! R18 R(8,18) 1.0818 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4234 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4234 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.8792 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 124.6613 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 116.4595 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.8639 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 124.5658 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.5703 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4634 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 119.0291 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 119.5075 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.6672 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 120.1254 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 120.2075 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.6684 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 120.2078 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 120.1238 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4579 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 119.0682 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 119.4739 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 116.3221 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 103.1693 calculate D2E/DX2 analytically ! ! A21 A(1,7,19) 116.322 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 102.5662 calculate D2E/DX2 analytically ! ! A23 A(13,7,19) 113.1193 calculate D2E/DX2 analytically ! ! A24 A(15,7,19) 102.5665 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 116.7849 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 102.1615 calculate D2E/DX2 analytically ! ! A27 A(2,8,18) 116.7848 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 102.1178 calculate D2E/DX2 analytically ! ! A29 A(14,8,18) 113.5363 calculate D2E/DX2 analytically ! ! A30 A(15,8,18) 102.1183 calculate D2E/DX2 analytically ! ! A31 A(7,15,8) 85.4421 calculate D2E/DX2 analytically ! ! A32 A(7,15,16) 109.9199 calculate D2E/DX2 analytically ! ! A33 A(7,15,17) 109.9198 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 109.8927 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 109.8924 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 124.7801 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0001 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9999 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9997 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0004 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -180.0 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9998 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.0002 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 111.4081 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -0.0023 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,19) -111.4129 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -68.5921 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 179.9975 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,19) 68.5869 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.0001 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.9999 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -179.9998 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) 0.0001 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -110.4443 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 0.0027 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,18) 110.4502 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 69.5557 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -179.9973 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,18) -69.5499 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 179.9999 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) -180.0 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.0001 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0001 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 179.9999 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) -180.0 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0001 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.9999 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -179.9999 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.0001 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 0.0027 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) -109.5195 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) 109.5246 calculate D2E/DX2 analytically ! ! D40 D(13,7,15,8) -121.2441 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,16) 129.2337 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,17) -11.7223 calculate D2E/DX2 analytically ! ! D43 D(19,7,15,8) 121.2496 calculate D2E/DX2 analytically ! ! D44 D(19,7,15,16) 11.7274 calculate D2E/DX2 analytically ! ! D45 D(19,7,15,17) -129.2286 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,7) -0.0028 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) 109.5471 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) -109.5527 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 121.1796 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) -129.2705 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) 11.6297 calculate D2E/DX2 analytically ! ! D52 D(18,8,15,7) -121.1853 calculate D2E/DX2 analytically ! ! D53 D(18,8,15,16) -11.6354 calculate D2E/DX2 analytically ! ! D54 D(18,8,15,17) 129.2649 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.780757 -0.701371 -0.000144 2 6 0 0.792339 0.714666 -0.000107 3 6 0 2.032599 1.385140 -0.000218 4 6 0 3.237286 0.685647 -0.000365 5 6 0 3.225714 -0.712804 -0.000404 6 6 0 2.009593 -1.392311 -0.000293 7 6 0 -0.432032 -1.525354 -0.000033 8 6 0 -0.406588 1.555238 0.000040 9 1 0 2.044657 2.475184 -0.000188 10 1 0 4.182470 1.225500 -0.000451 11 1 0 4.161798 -1.268211 -0.000520 12 1 0 2.004273 -2.482368 -0.000322 13 1 0 -0.630291 -2.088454 -0.904045 14 1 0 -0.612198 2.111303 -0.904782 15 16 0 -2.087239 -0.001283 0.000277 16 8 0 -2.746727 -0.001802 1.261724 17 8 0 -2.747135 -0.001735 -1.260956 18 1 0 -0.611955 2.111330 0.904902 19 1 0 -0.630048 -2.088565 0.903963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416084 0.000000 3 C 2.433236 1.409887 0.000000 4 C 2.821055 2.445119 1.393040 0.000000 5 C 2.444984 2.821167 2.413481 1.398499 0.000000 6 C 1.409765 2.433323 2.777546 2.413533 1.393083 7 C 1.466221 2.552797 3.813841 4.283972 3.746911 8 C 2.549916 1.464236 2.445111 3.746199 4.282246 9 H 3.418764 2.160492 1.090111 2.150536 3.399730 10 H 3.909537 3.428402 2.155790 1.088492 2.161575 11 H 3.428228 3.909611 3.402023 2.161547 1.088453 12 H 2.160773 3.419036 3.867612 3.399506 2.150180 13 H 2.175337 3.270850 4.469199 4.844629 4.192583 14 H 3.266470 2.177557 2.887992 4.203450 4.850057 15 S 2.952207 2.967247 4.346865 5.368653 5.360385 16 O 3.811148 3.824988 5.134010 6.154175 6.145612 17 O 3.811189 3.825029 5.134076 6.154257 6.145692 18 H 3.266503 2.177557 2.887951 4.203420 4.850053 19 H 2.175336 3.270876 4.469212 4.844619 4.192553 6 7 8 9 10 6 C 0.000000 7 C 2.445247 0.000000 8 C 3.811296 3.080697 0.000000 9 H 3.867654 4.705135 2.618187 0.000000 10 H 3.402107 5.372227 4.600889 2.476278 0.000000 11 H 2.155780 4.601021 5.370476 4.300615 2.493797 12 H 1.090070 2.617529 4.702607 4.957716 4.300329 13 H 2.875825 1.083340 3.760838 5.366479 5.912820 14 H 4.468467 3.751840 1.081752 2.830120 4.958962 15 S 4.326545 2.250001 2.290709 4.817204 6.388603 16 O 5.113588 3.044841 3.080985 5.539426 7.149345 17 O 5.113652 3.044839 3.080980 5.539489 7.149434 18 H 4.468489 3.751900 1.081753 2.830047 4.958918 19 H 2.875787 1.083340 3.760892 5.366502 5.912810 11 12 13 14 15 11 H 0.000000 12 H 2.475700 0.000000 13 H 4.945025 2.812972 0.000000 14 H 5.918601 5.363374 4.199796 0.000000 15 S 6.376172 4.785003 2.701255 2.730915 0.000000 16 O 7.136159 5.506176 3.677496 3.703400 1.423437 17 O 7.136247 5.506234 2.993795 3.024855 1.423437 18 H 5.918598 5.363408 4.572834 1.809684 2.730923 19 H 4.944983 2.812909 1.808008 4.572829 2.701259 16 17 18 19 16 O 0.000000 17 O 2.522680 0.000000 18 H 3.024880 3.703374 0.000000 19 H 2.993811 3.677471 4.199934 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 0.780757 -0.701371 -0.000144 2 6 0 0.792339 0.714666 -0.000107 3 6 0 2.032599 1.385140 -0.000218 4 6 0 3.237286 0.685647 -0.000365 5 6 0 3.225714 -0.712804 -0.000404 6 6 0 2.009593 -1.392311 -0.000293 7 6 0 -0.432032 -1.525354 -0.000033 8 6 0 -0.406588 1.555238 0.000040 9 1 0 2.044657 2.475184 -0.000188 10 1 0 4.182470 1.225500 -0.000451 11 1 0 4.161798 -1.268211 -0.000520 12 1 0 2.004273 -2.482368 -0.000322 13 1 0 -0.630291 -2.088454 -0.904045 14 1 0 -0.612198 2.111303 -0.904782 15 16 0 -2.087239 -0.001283 0.000277 16 8 0 -2.746727 -0.001802 1.261724 17 8 0 -2.747135 -0.001735 -1.260956 18 1 0 -0.611955 2.111330 0.904902 19 1 0 -0.630048 -2.088565 0.903963 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3561772 0.5967137 0.5302794 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.475416991629 -1.325399177501 -0.000271884347 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 1.497303887624 1.350522945813 -0.000201964480 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 3.841055662827 2.617535108024 -0.000411724081 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 6.117584125243 1.295684831353 -0.000689513823 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 6.095716127601 -1.347004568188 -0.000763213142 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 3.797580450959 -2.631086628057 -0.000553453541 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 -0.816422126509 -2.882501310350 -0.000062124747 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 -0.768339743506 2.938973895228 0.000075825261 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 3.863842048220 4.677419740071 -0.000355032297 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 7.903723063948 2.315859094682 -0.000852030270 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 7.864658490491 -2.396571748599 -0.000982421373 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.787527040249 -4.690995826961 -0.000608255599 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 -1.191077374853 -3.946606083468 -1.708397225589 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 -1.156886299162 3.989784470078 -1.709789953749 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 -3.944309955113 -0.002424410503 0.000523690355 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 -5.190561663070 -0.003405137418 2.384313051505 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -5.191332671328 -0.003278525741 -2.382861269403 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.156427095710 3.989835492668 1.710017193316 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.190618171409 -3.946815843084 1.708242740477 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 331.8245674570 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) = 0.714074765506E-02 A.U. after 22 cycles NFock= 21 Conv=0.55D-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=1.55D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=4.27D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.15D-03 Max=2.03D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.39D-04 Max=3.08D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=5.85D-05 Max=8.97D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.02D-05 Max=1.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=2.37D-06 Max=3.89D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 53 RMS=7.29D-07 Max=8.22D-06 NDo= 60 LinEq1: Iter= 8 NonCon= 45 RMS=1.53D-07 Max=2.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 20 RMS=4.28D-08 Max=8.97D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 4 RMS=9.44D-09 Max=1.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=1.92D-09 Max=3.15D-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 -- -1.19248 -1.10421 -1.10352 -1.00020 -0.98799 Alpha occ. eigenvalues -- -0.88852 -0.85730 -0.78121 -0.74077 -0.73303 Alpha occ. eigenvalues -- -0.63038 -0.58573 -0.58360 -0.57971 -0.55653 Alpha occ. eigenvalues -- -0.55204 -0.54444 -0.53872 -0.52377 -0.52334 Alpha occ. eigenvalues -- -0.47025 -0.46110 -0.45868 -0.45295 -0.45039 Alpha occ. eigenvalues -- -0.40337 -0.35882 -0.34854 -0.33864 Alpha virt. eigenvalues -- -0.06389 0.00459 0.00493 0.02274 0.06541 Alpha virt. eigenvalues -- 0.08898 0.10086 0.13406 0.14779 0.16119 Alpha virt. eigenvalues -- 0.17518 0.17627 0.17834 0.18425 0.20036 Alpha virt. eigenvalues -- 0.20172 0.20312 0.21055 0.21820 0.21966 Alpha virt. eigenvalues -- 0.22099 0.22247 0.22823 0.26248 0.26920 Alpha virt. eigenvalues -- 0.26933 0.28890 0.31141 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.19248 -1.10421 -1.10352 -1.00020 -0.98799 1 1 C 1S 0.02574 0.39378 -0.00009 -0.33428 0.27985 2 1PX -0.01725 0.09550 -0.00002 0.14534 0.03299 3 1PY 0.00364 0.06238 -0.00001 -0.03003 -0.21575 4 1PZ 0.00000 -0.00001 0.00477 -0.00002 -0.00001 5 2 C 1S 0.02487 0.39272 -0.00009 -0.31448 -0.30622 6 1PX -0.01654 0.09444 -0.00002 0.14663 -0.02756 7 1PY -0.00405 -0.06473 0.00001 0.04217 -0.21043 8 1PZ 0.00000 -0.00001 0.00458 -0.00001 0.00000 9 3 C 1S 0.00307 0.35784 -0.00008 0.09241 -0.38629 10 1PX -0.00460 -0.01557 0.00000 0.19151 0.06536 11 1PY -0.00143 -0.13201 0.00003 -0.04038 -0.00181 12 1PZ 0.00000 0.00000 0.00088 -0.00002 -0.00001 13 4 C 1S -0.00055 0.33950 -0.00008 0.38562 -0.14362 14 1PX -0.00084 -0.11805 0.00003 -0.00624 0.07887 15 1PY -0.00016 -0.06342 0.00001 -0.08250 -0.11792 16 1PZ 0.00000 0.00001 0.00017 0.00000 -0.00001 17 5 C 1S -0.00055 0.33979 -0.00008 0.37681 0.16990 18 1PX -0.00086 -0.11718 0.00003 -0.00009 -0.07988 19 1PY 0.00017 0.06514 -0.00001 0.08903 -0.11074 20 1PZ 0.00000 0.00001 0.00018 0.00000 0.00001 21 6 C 1S 0.00331 0.35895 -0.00008 0.06873 0.39025 22 1PX -0.00484 -0.01374 0.00000 0.19692 -0.05105 23 1PY 0.00147 0.13221 -0.00003 0.03734 0.00045 24 1PZ 0.00000 0.00001 0.00093 -0.00002 0.00001 25 7 C 1S 0.05633 0.13505 -0.00003 -0.32189 0.28758 26 1PX -0.02940 0.07465 -0.00001 -0.07354 0.09234 27 1PY 0.02624 0.04538 -0.00001 -0.06618 -0.00142 28 1PZ 0.00001 0.00000 0.01758 0.00001 -0.00001 29 8 C 1S 0.05170 0.13337 -0.00003 -0.29811 -0.30625 30 1PX -0.02699 0.07368 -0.00001 -0.06665 -0.09785 31 1PY -0.02486 -0.04671 0.00001 0.06725 0.00600 32 1PZ 0.00000 -0.00001 0.01615 0.00001 0.00001 33 9 H 1S 0.00129 0.10600 -0.00002 0.02122 -0.17836 34 10 H 1S -0.00044 0.09657 -0.00002 0.15307 -0.06119 35 11 H 1S -0.00044 0.09669 -0.00002 0.14942 0.07208 36 12 H 1S 0.00146 0.10658 -0.00002 0.01022 0.17950 37 13 H 1S 0.02466 0.04884 -0.00929 -0.12717 0.12701 38 14 H 1S 0.02278 0.04783 -0.00864 -0.11669 -0.13336 39 15 S 1S 0.62433 0.00330 0.00000 -0.05116 -0.00071 40 1PX -0.20752 0.04490 0.00007 -0.11814 -0.00094 41 1PY -0.00173 -0.00055 -0.00001 0.00389 -0.05259 42 1PZ 0.00003 0.00010 0.46825 0.00002 0.00000 43 1D 0 0.08616 -0.00625 0.00003 0.01686 0.00006 44 1D+1 0.00002 -0.00002 -0.09978 0.00000 0.00000 45 1D-1 0.00000 0.00000 -0.00010 0.00000 0.00000 46 1D+2 0.02207 -0.00004 -0.00002 0.00151 0.00000 47 1D-2 -0.00014 -0.00012 0.00000 0.00064 -0.00619 48 16 O 1S 0.44561 -0.02722 0.58781 0.07613 0.00027 49 1PX 0.10375 0.00257 0.11739 -0.01667 -0.00018 50 1PY -0.00030 -0.00011 -0.00001 0.00096 -0.01301 51 1PZ -0.25260 0.01117 -0.16009 -0.01873 -0.00006 52 17 O 1S 0.44561 -0.02748 -0.58780 0.07613 0.00027 53 1PX 0.10383 0.00251 -0.11744 -0.01667 -0.00018 54 1PY -0.00031 -0.00011 0.00002 0.00096 -0.01301 55 1PZ 0.25257 -0.01124 -0.16005 0.01873 0.00006 56 18 H 1S 0.02278 0.04783 0.00862 -0.11669 -0.13336 57 19 H 1S 0.02466 0.04884 0.00926 -0.12717 0.12702 6 7 8 9 10 O O O O O Eigenvalues -- -0.88852 -0.85730 -0.78121 -0.74077 -0.73303 1 1 C 1S 0.09035 -0.16557 -0.21289 -0.05577 0.21498 2 1PX -0.16168 -0.21952 0.09437 0.06610 0.13475 3 1PY -0.07681 -0.09543 -0.31702 0.06522 -0.13113 4 1PZ 0.00002 0.00002 -0.00002 0.00000 -0.00002 5 2 C 1S -0.10433 -0.15460 -0.20880 -0.00377 -0.22337 6 1PX 0.15241 -0.22518 0.09912 0.09250 -0.12260 7 1PY -0.07241 0.10691 0.31785 -0.03398 -0.13645 8 1PZ -0.00002 0.00003 0.00000 -0.00001 0.00001 9 3 C 1S 0.27765 -0.16120 0.31604 0.08137 -0.10426 10 1PX 0.17897 0.12553 0.01966 -0.01488 0.30064 11 1PY -0.00758 0.03804 0.19106 -0.01344 -0.00014 12 1PZ -0.00002 -0.00001 0.00000 0.00000 -0.00003 13 4 C 1S 0.27757 0.25582 -0.10951 -0.08221 0.25080 14 1PX -0.06233 0.15227 -0.13465 -0.09417 0.05940 15 1PY 0.18584 -0.11204 0.20261 0.03023 0.17541 16 1PZ 0.00001 -0.00002 0.00002 0.00001 0.00000 17 5 C 1S -0.26195 0.27118 -0.10725 -0.02204 -0.26110 18 1PX 0.07187 0.15155 -0.13763 -0.08123 -0.07535 19 1PY 0.18980 0.09893 -0.20192 -0.06881 0.16440 20 1PZ 0.00000 -0.00001 0.00001 0.00001 0.00001 21 6 C 1S -0.28344 -0.15076 0.31529 0.05870 0.12080 22 1PX -0.17045 0.13796 0.01975 0.05520 -0.29476 23 1PY -0.00698 -0.04001 -0.19188 0.01271 0.00523 24 1PZ 0.00002 -0.00002 -0.00001 0.00000 0.00003 25 7 C 1S 0.37459 0.33318 0.12986 -0.09098 -0.23952 26 1PX 0.01023 -0.07857 -0.02840 -0.11623 0.17112 27 1PY -0.01997 -0.03118 -0.15808 0.06733 0.11474 28 1PZ 0.00000 0.00001 0.00000 0.00002 -0.00001 29 8 C 1S -0.36036 0.35284 0.13182 -0.13951 0.21910 30 1PX -0.01586 -0.07335 -0.02534 -0.06905 -0.19081 31 1PY -0.01656 0.03332 0.15620 -0.08484 0.10023 32 1PZ 0.00000 0.00001 0.00001 0.00001 0.00002 33 9 H 1S 0.12080 -0.04728 0.25655 0.02717 -0.04432 34 10 H 1S 0.14567 0.15937 -0.05832 -0.07801 0.19881 35 11 H 1S -0.13692 0.16805 -0.05667 -0.03123 -0.20968 36 12 H 1S -0.12204 -0.04266 0.25666 0.01749 0.05114 37 13 H 1S 0.17981 0.17293 0.11228 -0.05180 -0.17107 38 14 H 1S -0.17209 0.18290 0.11198 -0.08552 0.15965 39 15 S 1S 0.00649 0.16120 -0.02282 0.47798 0.05485 40 1PX 0.00768 0.15423 -0.01771 0.09076 0.00723 41 1PY -0.09967 -0.00137 -0.00165 -0.01713 0.14773 42 1PZ 0.00000 -0.00003 0.00000 -0.00002 0.00000 43 1D 0 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0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84834 37 13 H 1S 0.00000 0.82605 38 14 H 1S 0.00000 0.00000 0.82747 39 15 S 1S 0.00000 0.00000 0.00000 1.49301 40 1PX 0.00000 0.00000 0.00000 0.00000 0.77418 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.77462 42 1PZ 0.00000 0.68700 43 1D 0 0.00000 0.00000 0.17454 44 1D+1 0.00000 0.00000 0.00000 0.11097 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.08238 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.00931 47 1D-2 0.00000 0.04278 48 16 O 1S 0.00000 0.00000 1.87337 49 1PX 0.00000 0.00000 0.00000 1.70978 50 1PY 0.00000 0.00000 0.00000 0.00000 1.75546 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.41064 52 17 O 1S 0.00000 1.87336 53 1PX 0.00000 0.00000 1.70968 54 1PY 0.00000 0.00000 0.00000 1.75546 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.41074 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 0.82747 57 19 H 1S 0.00000 0.82605 Gross orbital populations: 1 1 1 C 1S 1.08342 2 1PX 0.94598 3 1PY 0.94662 4 1PZ 0.99895 5 2 C 1S 1.08327 6 1PX 0.94774 7 1PY 0.94590 8 1PZ 0.99577 9 3 C 1S 1.10837 10 1PX 0.97071 11 1PY 1.07150 12 1PZ 1.01748 13 4 C 1S 1.10455 14 1PX 1.04020 15 1PY 0.99721 16 1PZ 1.00094 17 5 C 1S 1.10448 18 1PX 1.03880 19 1PY 0.99864 20 1PZ 1.00180 21 6 C 1S 1.10822 22 1PX 0.97095 23 1PY 1.07107 24 1PZ 1.01754 25 7 C 1S 1.14969 26 1PX 1.09000 27 1PY 1.12637 28 1PZ 1.17341 29 8 C 1S 1.14939 30 1PX 1.09026 31 1PY 1.12459 32 1PZ 1.17083 33 9 H 1S 0.84796 34 10 H 1S 0.85238 35 11 H 1S 0.85235 36 12 H 1S 0.84834 37 13 H 1S 0.82605 38 14 H 1S 0.82747 39 15 S 1S 1.49301 40 1PX 0.77418 41 1PY 0.77462 42 1PZ 0.68700 43 1D 0 0.17454 44 1D+1 0.11097 45 1D-1 0.08238 46 1D+2 0.00931 47 1D-2 0.04278 48 16 O 1S 1.87337 49 1PX 1.70978 50 1PY 1.75546 51 1PZ 1.41064 52 17 O 1S 1.87336 53 1PX 1.70968 54 1PY 1.75546 55 1PZ 1.41074 56 18 H 1S 0.82747 57 19 H 1S 0.82605 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.974973 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.972678 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.168049 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142907 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.143721 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167778 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 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 C 4.539473 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.535068 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847963 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852380 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.852353 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848341 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.826051 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.827467 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.148794 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.749242 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.749243 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.827468 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.826051 Mulliken charges: 1 1 C 0.025027 2 C 0.027322 3 C -0.168049 4 C -0.142907 5 C -0.143721 6 C -0.167778 7 C -0.539473 8 C -0.535068 9 H 0.152037 10 H 0.147620 11 H 0.147647 12 H 0.151659 13 H 0.173949 14 H 0.172533 15 S 1.851206 16 O -0.749242 17 O -0.749243 18 H 0.172532 19 H 0.173949 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025027 2 C 0.027322 3 C -0.016011 4 C 0.004713 5 C 0.003926 6 C -0.016118 7 C -0.191575 8 C -0.190003 15 S 1.851206 16 O -0.749242 17 O -0.749243 APT charges: 1 1 C 0.025027 2 C 0.027322 3 C -0.168049 4 C -0.142907 5 C -0.143721 6 C -0.167778 7 C -0.539473 8 C -0.535068 9 H 0.152037 10 H 0.147620 11 H 0.147647 12 H 0.151659 13 H 0.173949 14 H 0.172533 15 S 1.851206 16 O -0.749242 17 O -0.749243 18 H 0.172532 19 H 0.173949 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.025027 2 C 0.027322 3 C -0.016011 4 C 0.004713 5 C 0.003926 6 C -0.016118 7 C -0.191575 8 C -0.190003 15 S 1.851206 16 O -0.749242 17 O -0.749243 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0917 Y= -0.0462 Z= -0.0004 Tot= 3.0920 N-N= 3.318245674570D+02 E-N=-5.919364783595D+02 KE=-3.419793673413D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.192478 -0.906564 2 O -1.104213 -1.109938 3 O -1.103516 -0.857030 4 O -1.000198 -1.005377 5 O -0.987991 -1.003718 6 O -0.888516 -0.903667 7 O -0.857305 -0.854629 8 O -0.781211 -0.777409 9 O -0.740772 -0.614182 10 O -0.733025 -0.729175 11 O -0.630380 -0.624612 12 O -0.585732 -0.492420 13 O -0.583600 -0.577511 14 O -0.579706 -0.545365 15 O -0.556526 -0.420155 16 O -0.552037 -0.403492 17 O -0.544439 -0.562040 18 O -0.538722 -0.400156 19 O -0.523770 -0.497177 20 O -0.523341 -0.510357 21 O -0.470254 -0.465150 22 O -0.461097 -0.444612 23 O -0.458679 -0.265457 24 O -0.452946 -0.266306 25 O -0.450392 -0.439386 26 O -0.403369 -0.310903 27 O -0.358823 -0.394136 28 O -0.348541 -0.392248 29 O -0.338638 -0.325796 30 V -0.063893 -0.252169 31 V 0.004589 -0.286684 32 V 0.004930 -0.284223 33 V 0.022737 -0.139216 34 V 0.065410 -0.085287 35 V 0.088982 -0.242567 36 V 0.100863 -0.051867 37 V 0.134060 -0.201212 38 V 0.147787 -0.200727 39 V 0.161194 -0.234417 40 V 0.175180 -0.174594 41 V 0.176268 -0.207676 42 V 0.178343 -0.184534 43 V 0.184254 -0.199546 44 V 0.200362 -0.250016 45 V 0.201721 -0.246740 46 V 0.203120 -0.248107 47 V 0.210547 -0.249140 48 V 0.218195 -0.264667 49 V 0.219662 -0.251006 50 V 0.220994 -0.234028 51 V 0.222473 -0.222031 52 V 0.228230 -0.207192 53 V 0.262477 -0.119248 54 V 0.269197 -0.105513 55 V 0.269329 -0.104537 56 V 0.288898 -0.056642 57 V 0.311408 -0.021125 Total kinetic energy from orbitals=-3.419793673413D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 116.284 1.655 111.139 -0.008 0.001 41.552 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 -0.000077262 0.000255523 -0.000000015 2 6 0.000021894 -0.000292206 -0.000000349 3 6 0.000208898 0.000084376 0.000000311 4 6 -0.000116468 0.000094285 -0.000000162 5 6 -0.000125480 -0.000087843 0.000000065 6 6 0.000269855 -0.000059406 0.000000246 7 6 -0.056980784 0.052282695 0.000010487 8 6 -0.057500949 -0.052925314 0.000008641 9 1 -0.000003195 -0.000046751 -0.000000047 10 1 0.000016006 -0.000019228 0.000000039 11 1 0.000024009 0.000013793 -0.000000016 12 1 -0.000007560 0.000036816 -0.000000027 13 1 0.000008943 -0.000003732 0.000028303 14 1 0.000049263 -0.000012047 0.000031367 15 16 0.114271937 0.000708435 -0.000017864 16 8 -0.000058717 -0.000006594 0.000070806 17 8 -0.000059025 -0.000006651 -0.000071466 18 1 0.000049475 -0.000012050 -0.000031951 19 1 0.000009160 -0.000004101 -0.000028366 ------------------------------------------------------------------- Cartesian Forces: Max 0.114271937 RMS 0.021004042 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.073472015 RMS 0.010164025 Search for a saddle point. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01340 -0.00155 0.00449 0.00711 0.01110 Eigenvalues --- 0.01207 0.01212 0.01359 0.01837 0.02292 Eigenvalues --- 0.02419 0.02682 0.02764 0.02951 0.03234 Eigenvalues --- 0.03471 0.03569 0.04035 0.04925 0.05416 Eigenvalues --- 0.05640 0.05889 0.05986 0.06828 0.08846 Eigenvalues --- 0.10910 0.11215 0.11260 0.12019 0.13816 Eigenvalues --- 0.15110 0.15441 0.16506 0.23148 0.25616 Eigenvalues --- 0.25703 0.26212 0.26503 0.27073 0.27187 Eigenvalues --- 0.27788 0.28133 0.39399 0.39799 0.47033 Eigenvalues --- 0.49524 0.51378 0.52648 0.53459 0.54017 Eigenvalues --- 0.68298 Eigenvectors required to have negative eigenvalues: R17 R14 A31 D22 D19 1 0.69045 0.54069 -0.16728 0.11893 0.11893 D21 D24 A28 A30 A22 1 -0.11889 -0.11888 -0.11266 -0.11265 -0.10606 RFO step: Lambda0=8.925191661D-02 Lambda=-2.62771804D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.342 Iteration 1 RMS(Cart)= 0.04314248 RMS(Int)= 0.00289932 Iteration 2 RMS(Cart)= 0.00314784 RMS(Int)= 0.00122314 Iteration 3 RMS(Cart)= 0.00000457 RMS(Int)= 0.00122313 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00122313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67601 -0.00773 0.00000 -0.00391 -0.00424 2.67177 R2 2.66407 -0.00028 0.00000 0.00635 0.00630 2.67037 R3 2.77076 -0.00370 0.00000 -0.01108 -0.01109 2.75967 R4 2.66430 -0.00032 0.00000 0.00652 0.00645 2.67075 R5 2.76701 -0.00363 0.00000 -0.01801 -0.01825 2.74876 R6 2.63246 0.00035 0.00000 -0.00356 -0.00351 2.62895 R7 2.06001 -0.00005 0.00000 0.00066 0.00066 2.06068 R8 2.64278 0.00096 0.00000 0.00250 0.00262 2.64540 R9 2.05695 0.00000 0.00000 -0.00012 -0.00012 2.05683 R10 2.63255 0.00035 0.00000 -0.00348 -0.00341 2.62914 R11 2.05688 0.00001 0.00000 -0.00015 -0.00015 2.05673 R12 2.05993 -0.00004 0.00000 0.00065 0.00065 2.06058 R13 2.04722 -0.00002 0.00000 -0.00448 -0.00448 2.04273 R14 4.25188 -0.07282 0.00000 0.05372 0.05398 4.30587 R15 2.04722 -0.00002 0.00000 -0.00430 -0.00430 2.04292 R16 2.04421 -0.00004 0.00000 -0.01062 -0.01062 2.03360 R17 4.32881 -0.07347 0.00000 0.22204 0.22206 4.55087 R18 2.04422 -0.00004 0.00000 -0.01042 -0.01042 2.03380 R19 2.68991 0.00009 0.00000 -0.00265 -0.00265 2.68725 R20 2.68991 0.00009 0.00000 -0.00199 -0.00199 2.68791 A1 2.07483 0.00181 0.00000 -0.00283 -0.00273 2.07210 A2 2.17575 -0.00828 0.00000 0.02054 0.01983 2.19558 A3 2.03260 0.00647 0.00000 -0.01772 -0.01711 2.01549 A4 2.07457 0.00183 0.00000 -0.00225 -0.00205 2.07251 A5 2.17408 -0.00822 0.00000 0.01685 0.01590 2.18998 A6 2.03454 0.00639 0.00000 -0.01460 -0.01385 2.02069 A7 2.11994 -0.00164 0.00000 0.00430 0.00411 2.12405 A8 2.07745 0.00081 0.00000 -0.00418 -0.00408 2.07336 A9 2.08580 0.00082 0.00000 -0.00012 -0.00003 2.08577 A10 2.08859 -0.00018 0.00000 -0.00196 -0.00195 2.08663 A11 2.09658 0.00012 0.00000 0.00200 0.00200 2.09858 A12 2.09802 0.00007 0.00000 -0.00004 -0.00004 2.09797 A13 2.08861 -0.00018 0.00000 -0.00178 -0.00175 2.08686 A14 2.09802 0.00007 0.00000 -0.00009 -0.00010 2.09792 A15 2.09656 0.00012 0.00000 0.00186 0.00185 2.09841 A16 2.11984 -0.00163 0.00000 0.00452 0.00437 2.12421 A17 2.07813 0.00081 0.00000 -0.00328 -0.00320 2.07493 A18 2.08521 0.00082 0.00000 -0.00125 -0.00117 2.08404 A19 2.03020 -0.00006 0.00000 0.02108 0.02003 2.05023 A20 1.80064 0.00030 0.00000 0.02039 0.02054 1.82119 A21 2.03020 -0.00006 0.00000 0.01692 0.01662 2.04683 A22 1.79012 -0.00009 0.00000 -0.07297 -0.07222 1.71790 A23 1.97430 0.00003 0.00000 0.04197 0.03761 2.01192 A24 1.79012 -0.00009 0.00000 -0.06102 -0.06196 1.72816 A25 2.03828 -0.00009 0.00000 0.03710 0.03222 2.07050 A26 1.78305 0.00041 0.00000 -0.01860 -0.01859 1.76447 A27 2.03828 -0.00009 0.00000 0.03278 0.02899 2.06727 A28 1.78229 -0.00011 0.00000 -0.08958 -0.08881 1.69348 A29 1.98158 0.00005 0.00000 0.05537 0.04715 2.02873 A30 1.78230 -0.00011 0.00000 -0.07608 -0.07542 1.70688 A31 1.49125 0.01579 0.00000 -0.03918 -0.03968 1.45157 A32 1.91846 -0.00357 0.00000 -0.00103 -0.00148 1.91699 A33 1.91846 -0.00357 0.00000 -0.01067 -0.01067 1.90779 A34 1.91799 -0.00357 0.00000 0.00141 0.00086 1.91885 A35 1.91798 -0.00357 0.00000 -0.00875 -0.00880 1.90918 A36 2.17782 0.00268 0.00000 0.03268 0.03273 2.21055 D1 0.00000 0.00000 0.00000 -0.00023 -0.00050 -0.00050 D2 3.14159 0.00000 0.00000 0.00494 0.00424 -3.13736 D3 3.14159 0.00000 0.00000 -0.00537 -0.00554 3.13605 D4 -0.00001 0.00000 0.00000 -0.00020 -0.00080 -0.00081 D5 0.00000 0.00000 0.00000 -0.00272 -0.00244 -0.00244 D6 -3.14159 0.00000 0.00000 -0.00074 -0.00060 3.14099 D7 -3.14159 0.00000 0.00000 0.00200 0.00209 -3.13950 D8 0.00000 0.00000 0.00000 0.00398 0.00393 0.00393 D9 1.94444 0.00005 0.00000 -0.10858 -0.10969 1.83475 D10 -0.00004 0.00000 0.00000 -0.04301 -0.04435 -0.04439 D11 -1.94452 -0.00005 0.00000 0.01005 0.01008 -1.93444 D12 -1.19716 0.00005 0.00000 -0.11360 -0.11459 -1.31174 D13 3.14155 0.00000 0.00000 -0.04804 -0.04925 3.09230 D14 1.19707 -0.00005 0.00000 0.00502 0.00519 1.20225 D15 0.00000 0.00000 0.00000 0.00303 0.00311 0.00311 D16 -3.14159 0.00000 0.00000 0.00095 0.00089 -3.14070 D17 -3.14159 0.00000 0.00000 -0.00173 -0.00117 3.14042 D18 0.00000 0.00000 0.00000 -0.00381 -0.00339 -0.00339 D19 -1.92762 -0.00008 0.00000 0.14545 0.14748 -1.78014 D20 0.00005 0.00000 0.00000 0.04234 0.04242 0.04247 D21 1.92772 0.00008 0.00000 -0.04645 -0.04782 1.87990 D22 1.21398 -0.00008 0.00000 0.15051 0.15209 1.36607 D23 -3.14155 0.00000 0.00000 0.04740 0.04703 -3.09451 D24 -1.21387 0.00008 0.00000 -0.04139 -0.04321 -1.25708 D25 0.00000 0.00000 0.00000 -0.00290 -0.00279 -0.00279 D26 3.14159 0.00000 0.00000 -0.00292 -0.00295 3.13864 D27 -3.14159 0.00000 0.00000 -0.00081 -0.00056 3.14104 D28 0.00000 0.00000 0.00000 -0.00083 -0.00072 -0.00072 D29 0.00000 0.00000 0.00000 -0.00008 -0.00018 -0.00018 D30 3.14159 0.00000 0.00000 -0.00005 -0.00015 3.14144 D31 -3.14159 0.00000 0.00000 -0.00006 -0.00002 3.14157 D32 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00001 D33 0.00000 0.00000 0.00000 0.00290 0.00280 0.00281 D34 -3.14159 0.00000 0.00000 0.00091 0.00096 -3.14063 D35 -3.14159 0.00000 0.00000 0.00287 0.00277 -3.13882 D36 0.00000 0.00000 0.00000 0.00089 0.00093 0.00093 D37 0.00005 0.00000 0.00000 0.04783 0.04722 0.04727 D38 -1.91148 -0.00167 0.00000 0.06034 0.06014 -1.85133 D39 1.91156 0.00167 0.00000 0.02409 0.02410 1.93566 D40 -2.11611 -0.00002 0.00000 0.04620 0.04664 -2.06947 D41 2.25555 -0.00169 0.00000 0.05871 0.05957 2.31512 D42 -0.20459 0.00165 0.00000 0.02246 0.02352 -0.18107 D43 2.11620 0.00002 0.00000 0.04975 0.04813 2.16433 D44 0.20468 -0.00165 0.00000 0.06226 0.06105 0.26574 D45 -2.25546 0.00169 0.00000 0.02601 0.02501 -2.23045 D46 -0.00005 0.00000 0.00000 -0.04778 -0.04711 -0.04716 D47 1.91196 0.00166 0.00000 -0.06275 -0.06251 1.84945 D48 -1.91205 -0.00166 0.00000 -0.02210 -0.02201 -1.93407 D49 2.11498 0.00001 0.00000 -0.04858 -0.04896 2.06602 D50 -2.25620 0.00167 0.00000 -0.06355 -0.06436 -2.32055 D51 0.20298 -0.00165 0.00000 -0.02290 -0.02387 0.17911 D52 -2.11508 -0.00001 0.00000 -0.04742 -0.04597 -2.16105 D53 -0.20308 0.00165 0.00000 -0.06239 -0.06137 -0.26444 D54 2.25610 -0.00167 0.00000 -0.02173 -0.02087 2.23522 Item Value Threshold Converged? Maximum Force 0.073472 0.000450 NO RMS Force 0.010164 0.000300 NO Maximum Displacement 0.148244 0.001800 NO RMS Displacement 0.044338 0.001200 NO Predicted change in Energy= 2.173842D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785081 -0.684591 -0.018713 2 6 0 0.808080 0.729064 -0.018802 3 6 0 2.057888 1.388522 0.003878 4 6 0 3.256594 0.682727 0.022429 5 6 0 3.233844 -0.716972 0.022092 6 6 0 2.012896 -1.383750 0.003434 7 6 0 -0.413039 -1.519406 -0.033815 8 6 0 -0.362463 1.592413 -0.034965 9 1 0 2.076540 2.478824 0.004684 10 1 0 4.205913 1.214949 0.036957 11 1 0 4.165348 -1.279697 0.036366 12 1 0 1.998231 -2.474065 0.004131 13 1 0 -0.667254 -2.010007 -0.962887 14 1 0 -0.648361 2.056183 -0.962996 15 16 0 -2.138073 -0.032655 0.041687 16 8 0 -2.729119 -0.044605 1.335016 17 8 0 -2.822805 -0.043023 -1.204990 18 1 0 -0.616415 2.128620 0.862966 19 1 0 -0.635615 -2.082780 0.861604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413842 0.000000 3 C 2.432765 1.413301 0.000000 4 C 2.824823 2.449299 1.391181 0.000000 5 C 2.449318 2.824363 2.411702 1.399884 0.000000 6 C 1.413097 2.432295 2.772636 2.411943 1.391278 7 C 1.460355 2.558706 3.816143 4.280042 3.734539 8 C 2.549876 1.454580 2.429234 3.732076 4.274335 9 H 3.416959 2.161297 1.090462 2.149141 3.398937 10 H 3.913239 3.432850 2.155280 1.088429 2.162743 11 H 3.432695 3.912725 3.400270 2.162669 1.088376 12 H 2.162053 3.417165 3.863047 3.398403 2.148124 13 H 2.181162 3.251218 4.462178 4.859861 4.226191 14 H 3.233924 2.184941 2.950322 4.255128 4.871581 15 S 2.995580 3.043632 4.430267 5.441927 5.415364 16 O 3.819917 3.865639 5.171191 6.170952 6.142701 17 O 3.851714 3.896984 5.227987 6.244386 6.216344 18 H 3.264308 2.182993 2.904768 4.218686 4.860963 19 H 2.179052 3.281133 4.476671 4.847838 4.188427 6 7 8 9 10 6 C 0.000000 7 C 2.430010 0.000000 8 C 3.808063 3.112230 0.000000 9 H 3.863099 4.710131 2.595387 0.000000 10 H 3.400541 5.368093 4.584508 2.476419 0.000000 11 H 2.155217 4.585195 5.362385 4.300071 2.494976 12 H 1.090414 2.593653 4.702195 4.953508 4.299274 13 H 2.917050 1.080967 3.732474 5.349225 5.928557 14 H 4.455267 3.701836 1.076133 2.922348 5.027082 15 S 4.365485 2.278568 2.408218 4.906309 6.465501 16 O 5.104226 3.068055 3.187120 5.588545 7.167015 17 O 5.161573 3.059139 3.177560 5.641508 7.247607 18 H 4.470885 3.762136 1.076240 2.848035 4.977142 19 H 2.870489 1.081067 3.792821 5.375717 5.915695 11 12 13 14 15 11 H 0.000000 12 H 2.474661 0.000000 13 H 4.988577 2.873201 0.000000 14 H 5.941263 5.335065 4.066233 0.000000 15 S 6.425594 4.803218 2.661277 2.755336 0.000000 16 O 7.123596 5.479176 3.659842 3.744826 1.422033 17 O 7.204485 5.533021 2.928146 3.032067 1.422381 18 H 5.930021 5.362712 4.523777 1.827678 2.767861 19 H 4.937125 2.797411 1.826216 4.523311 2.670703 16 17 18 19 16 O 0.000000 17 O 2.541733 0.000000 18 H 3.067451 3.722987 0.000000 19 H 2.959904 3.635274 4.211444 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 0.783315 -0.685432 -0.030173 2 6 0 0.821438 0.727895 -0.028259 3 6 0 2.078107 1.373905 0.001277 4 6 0 3.269090 0.655294 0.024613 5 6 0 3.231368 -0.744079 0.022294 6 6 0 2.003459 -1.397723 -0.003093 7 6 0 -0.423582 -1.507353 -0.052119 8 6 0 -0.339710 1.603745 -0.048863 9 1 0 2.108420 2.463943 0.003631 10 1 0 4.223969 1.177303 0.044391 11 1 0 4.156718 -1.316762 0.040268 12 1 0 1.977126 -2.487819 -0.003926 13 1 0 -0.678575 -1.994007 -0.983052 14 1 0 -0.616177 2.071743 -0.977628 15 16 0 -2.132953 -0.002318 0.017126 16 8 0 -2.730286 -0.009605 1.307598 17 8 0 -2.811771 -0.003750 -1.232823 18 1 0 -0.592213 2.141484 0.848562 19 1 0 -0.656463 -2.069464 0.841471 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3404509 0.5851307 0.5213583 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 330.8157834484 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_guessts_tsberny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000693 -0.001807 0.003223 Ang= -0.43 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) = 0.286165092431E-01 A.U. after 19 cycles NFock= 18 Conv=0.40D-08 -V/T= 1.0008 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 0.002085918 -0.002593744 -0.000135266 2 6 0.002661023 0.002102102 -0.000136038 3 6 0.000226273 0.000063382 0.000330929 4 6 -0.000186401 -0.000254874 -0.000003908 5 6 -0.000187626 0.000272863 0.000002215 6 6 0.000259144 -0.000033439 0.000319934 7 6 -0.059511357 0.049703647 0.002455490 8 6 -0.058327061 -0.051455409 0.002368953 9 1 -0.000003388 -0.000078624 -0.000005618 10 1 0.000016529 -0.000013780 -0.000022154 11 1 0.000027140 0.000008903 -0.000025012 12 1 -0.000022889 0.000072323 -0.000013757 13 1 0.002008499 -0.002066065 -0.000029672 14 1 0.001567757 0.001970829 -0.000384042 15 16 0.108053500 0.002533548 -0.004469813 16 8 -0.001409415 -0.000120023 -0.000227936 17 8 -0.001475830 -0.000106141 0.000413478 18 1 0.001940801 0.002499774 -0.000024140 19 1 0.002277382 -0.002505272 -0.000413643 ------------------------------------------------------------------- Cartesian Forces: Max 0.108053500 RMS 0.020450792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066242484 RMS 0.009167630 Search for a saddle point. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01899 -0.00119 0.00449 0.00691 0.01109 Eigenvalues --- 0.01207 0.01212 0.01359 0.01836 0.02292 Eigenvalues --- 0.02418 0.02682 0.02764 0.02951 0.03232 Eigenvalues --- 0.03498 0.03567 0.04031 0.04921 0.05410 Eigenvalues --- 0.05603 0.05884 0.05968 0.06841 0.08844 Eigenvalues --- 0.10910 0.11214 0.11260 0.11966 0.13796 Eigenvalues --- 0.15110 0.15440 0.16505 0.23141 0.25616 Eigenvalues --- 0.25703 0.26211 0.26502 0.27069 0.27183 Eigenvalues --- 0.27787 0.28133 0.39394 0.39766 0.47017 Eigenvalues --- 0.49524 0.51377 0.52642 0.53457 0.54017 Eigenvalues --- 0.68294 Eigenvectors required to have negative eigenvalues: R17 R14 A31 D22 D19 1 -0.71337 -0.50897 0.16474 -0.15207 -0.14974 A28 A30 D12 D9 D21 1 0.12064 0.11022 0.10965 0.10728 0.10717 RFO step: Lambda0=7.928588375D-02 Lambda=-2.29741123D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.354 Iteration 1 RMS(Cart)= 0.04798928 RMS(Int)= 0.00504866 Iteration 2 RMS(Cart)= 0.00663965 RMS(Int)= 0.00114717 Iteration 3 RMS(Cart)= 0.00001650 RMS(Int)= 0.00114712 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00114712 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67177 -0.00468 0.00000 -0.00079 -0.00094 2.67083 R2 2.67037 -0.00040 0.00000 0.00476 0.00472 2.67509 R3 2.75967 -0.00183 0.00000 -0.00700 -0.00686 2.75281 R4 2.67075 -0.00041 0.00000 0.00479 0.00473 2.67548 R5 2.74876 -0.00126 0.00000 -0.01703 -0.01723 2.73153 R6 2.62895 0.00031 0.00000 -0.00269 -0.00264 2.62631 R7 2.06068 -0.00008 0.00000 0.00052 0.00052 2.06120 R8 2.64540 0.00067 0.00000 0.00167 0.00178 2.64718 R9 2.05683 0.00001 0.00000 -0.00004 -0.00004 2.05680 R10 2.62914 0.00033 0.00000 -0.00255 -0.00249 2.62665 R11 2.05673 0.00002 0.00000 -0.00003 -0.00003 2.05670 R12 2.06058 -0.00007 0.00000 0.00053 0.00053 2.06111 R13 2.04273 0.00049 0.00000 -0.00111 -0.00111 2.04162 R14 4.30587 -0.06561 0.00000 -0.00299 -0.00273 4.30314 R15 2.04292 0.00049 0.00000 -0.00039 -0.00039 2.04253 R16 2.03360 0.00076 0.00000 -0.00921 -0.00921 2.02439 R17 4.55087 -0.06624 0.00000 0.25078 0.25059 4.80147 R18 2.03380 0.00077 0.00000 -0.00850 -0.00850 2.02530 R19 2.68725 0.00038 0.00000 -0.00212 -0.00212 2.68514 R20 2.68791 0.00035 0.00000 -0.00118 -0.00118 2.68673 A1 2.07210 0.00136 0.00000 -0.00325 -0.00321 2.06889 A2 2.19558 -0.00732 0.00000 0.01676 0.01626 2.21184 A3 2.01549 0.00596 0.00000 -0.01355 -0.01311 2.00238 A4 2.07251 0.00142 0.00000 -0.00132 -0.00114 2.07137 A5 2.18998 -0.00737 0.00000 0.00994 0.00905 2.19903 A6 2.02069 0.00595 0.00000 -0.00866 -0.00797 2.01271 A7 2.12405 -0.00149 0.00000 0.00322 0.00305 2.12710 A8 2.07336 0.00075 0.00000 -0.00338 -0.00330 2.07007 A9 2.08577 0.00075 0.00000 0.00016 0.00023 2.08601 A10 2.08663 0.00009 0.00000 -0.00154 -0.00152 2.08511 A11 2.09858 -0.00003 0.00000 0.00149 0.00148 2.10006 A12 2.09797 -0.00007 0.00000 0.00005 0.00004 2.09802 A13 2.08686 0.00010 0.00000 -0.00108 -0.00104 2.08581 A14 2.09792 -0.00007 0.00000 -0.00013 -0.00014 2.09778 A15 2.09841 -0.00003 0.00000 0.00120 0.00118 2.09959 A16 2.12421 -0.00147 0.00000 0.00394 0.00382 2.12803 A17 2.07493 0.00071 0.00000 -0.00240 -0.00234 2.07259 A18 2.08404 0.00076 0.00000 -0.00154 -0.00148 2.08256 A19 2.05023 -0.00064 0.00000 0.01370 0.01359 2.06383 A20 1.82119 0.00003 0.00000 0.03294 0.03284 1.85403 A21 2.04683 -0.00105 0.00000 0.00407 0.00450 2.05133 A22 1.71790 0.00163 0.00000 -0.05821 -0.05721 1.66069 A23 2.01192 -0.00056 0.00000 0.02141 0.01917 2.03108 A24 1.72816 0.00209 0.00000 -0.04048 -0.04154 1.68662 A25 2.07050 -0.00038 0.00000 0.03307 0.02742 2.09792 A26 1.76447 0.00009 0.00000 -0.02624 -0.02651 1.73796 A27 2.06727 -0.00081 0.00000 0.02367 0.01974 2.08702 A28 1.69348 0.00130 0.00000 -0.08961 -0.08878 1.60471 A29 2.02873 -0.00042 0.00000 0.03274 0.02514 2.05387 A30 1.70688 0.00184 0.00000 -0.06212 -0.06091 1.64597 A31 1.45157 0.01455 0.00000 -0.03788 -0.03862 1.41295 A32 1.91699 -0.00266 0.00000 0.00266 0.00244 1.91942 A33 1.90779 -0.00291 0.00000 -0.01425 -0.01411 1.89368 A34 1.91885 -0.00254 0.00000 0.00952 0.00916 1.92802 A35 1.90918 -0.00284 0.00000 -0.00980 -0.00990 1.89928 A36 2.21055 0.00123 0.00000 0.02518 0.02513 2.23568 D1 -0.00050 0.00000 0.00000 -0.00124 -0.00167 -0.00217 D2 -3.13736 0.00012 0.00000 0.00790 0.00696 -3.13039 D3 3.13605 -0.00011 0.00000 -0.01067 -0.01116 3.12489 D4 -0.00081 0.00001 0.00000 -0.00153 -0.00253 -0.00334 D5 -0.00244 -0.00006 0.00000 -0.00427 -0.00389 -0.00633 D6 3.14099 -0.00003 0.00000 -0.00089 -0.00073 3.14026 D7 -3.13950 0.00008 0.00000 0.00411 0.00441 -3.13509 D8 0.00393 0.00010 0.00000 0.00750 0.00757 0.01150 D9 1.83475 0.00185 0.00000 -0.09514 -0.09579 1.73895 D10 -0.04439 0.00014 0.00000 -0.05143 -0.05308 -0.09747 D11 -1.93444 -0.00195 0.00000 -0.02499 -0.02539 -1.95983 D12 -1.31174 0.00174 0.00000 -0.10427 -0.10496 -1.41670 D13 3.09230 0.00002 0.00000 -0.06057 -0.06224 3.03006 D14 1.20225 -0.00207 0.00000 -0.03413 -0.03456 1.16770 D15 0.00311 0.00006 0.00000 0.00597 0.00617 0.00928 D16 -3.14070 0.00004 0.00000 0.00186 0.00183 -3.13886 D17 3.14042 -0.00008 0.00000 -0.00225 -0.00151 3.13891 D18 -0.00339 -0.00011 0.00000 -0.00636 -0.00585 -0.00924 D19 -1.78014 -0.00164 0.00000 0.15841 0.15991 -1.62023 D20 0.04247 -0.00017 0.00000 0.04702 0.04654 0.08901 D21 1.87990 0.00179 0.00000 -0.03475 -0.03570 1.84419 D22 1.36607 -0.00151 0.00000 0.16729 0.16827 1.53434 D23 -3.09451 -0.00004 0.00000 0.05590 0.05490 -3.03961 D24 -1.25708 0.00192 0.00000 -0.02586 -0.02734 -1.28442 D25 -0.00279 -0.00006 0.00000 -0.00518 -0.00507 -0.00786 D26 3.13864 -0.00004 0.00000 -0.00562 -0.00569 3.13295 D27 3.14104 -0.00004 0.00000 -0.00102 -0.00069 3.14035 D28 -0.00072 -0.00002 0.00000 -0.00147 -0.00131 -0.00203 D29 -0.00018 0.00000 0.00000 -0.00041 -0.00057 -0.00076 D30 3.14144 0.00002 0.00000 -0.00051 -0.00062 3.14082 D31 3.14157 -0.00002 0.00000 0.00003 0.00005 -3.14157 D32 0.00001 0.00000 0.00000 -0.00007 0.00000 0.00001 D33 0.00281 0.00006 0.00000 0.00516 0.00508 0.00788 D34 -3.14063 0.00003 0.00000 0.00175 0.00190 -3.13874 D35 -3.13882 0.00004 0.00000 0.00526 0.00512 -3.13370 D36 0.00093 0.00002 0.00000 0.00185 0.00194 0.00287 D37 0.04727 0.00039 0.00000 0.05247 0.05190 0.09917 D38 -1.85133 -0.00187 0.00000 0.05525 0.05516 -1.79617 D39 1.93566 0.00221 0.00000 0.02977 0.02980 1.96547 D40 -2.06947 0.00044 0.00000 0.04947 0.04962 -2.01984 D41 2.31512 -0.00182 0.00000 0.05224 0.05288 2.36800 D42 -0.18107 0.00226 0.00000 0.02676 0.02752 -0.15355 D43 2.16433 0.00009 0.00000 0.05212 0.05078 2.21511 D44 0.26574 -0.00217 0.00000 0.05489 0.05403 0.31977 D45 -2.23045 0.00191 0.00000 0.02941 0.02867 -2.20178 D46 -0.04716 -0.00038 0.00000 -0.05214 -0.05146 -0.09862 D47 1.84945 0.00178 0.00000 -0.06233 -0.06228 1.78717 D48 -1.93407 -0.00214 0.00000 -0.02460 -0.02456 -1.95863 D49 2.06602 -0.00036 0.00000 -0.05141 -0.05146 2.01456 D50 -2.32055 0.00180 0.00000 -0.06159 -0.06228 -2.38283 D51 0.17911 -0.00212 0.00000 -0.02386 -0.02456 0.15455 D52 -2.16105 -0.00012 0.00000 -0.05048 -0.04902 -2.21007 D53 -0.26444 0.00204 0.00000 -0.06066 -0.05984 -0.32428 D54 2.23522 -0.00188 0.00000 -0.02294 -0.02212 2.21310 Item Value Threshold Converged? Maximum Force 0.066242 0.000450 NO RMS Force 0.009168 0.000300 NO Maximum Displacement 0.166856 0.001800 NO RMS Displacement 0.050820 0.001200 NO Predicted change in Energy= 1.854609D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785650 -0.659603 -0.043580 2 6 0 0.827048 0.753134 -0.044636 3 6 0 2.087379 1.396024 0.007854 4 6 0 3.276449 0.677754 0.049061 5 6 0 3.236084 -0.722490 0.048310 6 6 0 2.007881 -1.371974 0.007296 7 6 0 -0.406501 -1.496229 -0.073251 8 6 0 -0.316545 1.636504 -0.079548 9 1 0 2.117791 2.486337 0.009589 10 1 0 4.231921 1.198036 0.080939 11 1 0 4.160090 -1.296739 0.079610 12 1 0 1.979910 -2.462306 0.009544 13 1 0 -0.709188 -1.921710 -1.019065 14 1 0 -0.687885 2.000568 -1.016118 15 16 0 -2.182048 -0.080028 0.091381 16 8 0 -2.708049 -0.112420 1.410952 17 8 0 -2.895429 -0.106107 -1.138172 18 1 0 -0.607602 2.160440 0.808940 19 1 0 -0.629681 -2.079441 0.808969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413344 0.000000 3 C 2.433669 1.415802 0.000000 4 C 2.828637 2.452351 1.389783 0.000000 5 C 2.452962 2.826581 2.410241 1.400827 0.000000 6 C 1.415595 2.431696 2.769139 2.410891 1.389961 7 C 1.456725 2.565560 3.819835 4.278468 3.725839 8 C 2.547201 1.445464 2.417503 3.720934 4.266424 9 H 3.416777 2.161700 1.090738 2.148259 3.398330 10 H 3.917028 3.436112 2.154902 1.088409 2.163603 11 H 3.436271 3.914918 3.398860 2.163418 1.088361 12 H 2.163058 3.416297 3.859826 3.397433 2.146260 13 H 2.186099 3.234861 4.459003 4.876824 4.259412 14 H 3.192749 2.189724 3.019285 4.312817 4.893422 15 S 3.026773 3.125271 4.518153 5.511009 5.456259 16 O 3.823742 3.919800 5.219216 6.188161 6.128759 17 O 3.880056 3.973783 5.328991 6.333723 6.275597 18 H 3.258924 2.183420 2.913588 4.226302 4.864542 19 H 2.178518 3.297603 4.483643 4.841223 4.167020 6 7 8 9 10 6 C 0.000000 7 C 2.418919 0.000000 8 C 3.802819 3.134030 0.000000 9 H 3.859876 4.715903 2.579952 0.000000 10 H 3.399518 5.366358 4.572369 2.476763 0.000000 11 H 2.154737 4.573502 5.354391 4.299715 2.495809 12 H 1.090693 2.575873 4.699137 4.950563 4.298226 13 H 2.956026 1.080378 3.701047 5.336743 5.946208 14 H 4.437180 3.632597 1.071261 3.026527 5.104124 15 S 4.385396 2.277124 2.540826 5.008147 6.540073 16 O 5.079047 3.068372 3.316567 5.657392 7.186753 17 O 5.192010 3.043231 3.287555 5.759383 7.347526 18 H 4.467810 3.766952 1.071743 2.858835 4.987705 19 H 2.846036 1.080860 3.833506 5.388315 5.908219 11 12 13 14 15 11 H 0.000000 12 H 2.473183 0.000000 13 H 5.030660 2.929425 0.000000 14 H 5.964538 5.299657 3.922337 0.000000 15 S 6.457804 4.796232 2.606569 2.790691 0.000000 16 O 7.095521 5.427971 3.629595 3.799533 1.420913 17 O 7.258164 5.535148 2.844337 3.053887 1.421757 18 H 5.934214 5.357615 4.473910 1.833805 2.830806 19 H 4.907799 2.756017 1.836547 4.469990 2.631051 16 17 18 19 16 O 0.000000 17 O 2.556010 0.000000 18 H 3.152806 3.763327 0.000000 19 H 2.924238 3.580366 4.239938 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 0.778985 -0.661556 -0.069584 2 6 0 0.858604 0.749517 -0.060766 3 6 0 2.135248 1.357630 0.009046 4 6 0 3.303948 0.607120 0.057737 5 6 0 3.225718 -0.791481 0.047205 6 6 0 1.980890 -1.407131 -0.010843 7 6 0 -0.434990 -1.465327 -0.117170 8 6 0 -0.260237 1.663789 -0.101588 9 1 0 2.195132 2.446684 0.018386 10 1 0 4.272761 1.101076 0.102966 11 1 0 4.133467 -1.390773 0.084213 12 1 0 1.923404 -2.496296 -0.016175 13 1 0 -0.739119 -1.876375 -1.068885 14 1 0 -0.611723 2.043783 -1.039491 15 16 0 -2.173198 -0.002564 0.038568 16 8 0 -2.713727 -0.029126 1.352386 17 8 0 -2.874058 -0.001407 -1.198439 18 1 0 -0.546335 2.189727 0.787328 19 1 0 -0.683132 -2.047908 0.758777 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3256418 0.5747471 0.5134799 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 329.9370692140 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_guessts_tsberny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.002858 -0.001766 0.004920 Ang= -0.68 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) = 0.465596041941E-01 A.U. after 19 cycles NFock= 18 Conv=0.40D-08 -V/T= 1.0014 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 0.002477890 -0.005163182 -0.000690403 2 6 0.004163075 0.003737981 -0.000547834 3 6 0.000782329 0.000021736 0.001163476 4 6 -0.000451948 -0.000049143 -0.000013383 5 6 -0.000455932 0.000115316 0.000016209 6 6 0.000744420 0.000006711 0.001090861 7 6 -0.057963536 0.045655979 0.005091339 8 6 -0.054079972 -0.048123946 0.004640347 9 1 0.000017681 -0.000097395 -0.000018325 10 1 0.000017211 -0.000008402 -0.000077279 11 1 0.000036558 0.000000700 -0.000088947 12 1 -0.000028251 0.000090285 -0.000051389 13 1 0.003268184 -0.003032162 -0.000471729 14 1 0.001776830 0.002756193 -0.001572436 15 16 0.096823446 0.004582880 -0.008235479 16 8 -0.002097756 -0.000475648 -0.000237502 17 8 -0.002310878 -0.000390634 0.000790941 18 1 0.003229436 0.004834631 0.000258493 19 1 0.004051212 -0.004461900 -0.001046963 ------------------------------------------------------------------- Cartesian Forces: Max 0.096823446 RMS 0.018908981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057191963 RMS 0.007988856 Search for a saddle point. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.02889 -0.00069 0.00449 0.00681 0.01104 Eigenvalues --- 0.01202 0.01211 0.01358 0.01835 0.02292 Eigenvalues --- 0.02412 0.02682 0.02764 0.02951 0.03225 Eigenvalues --- 0.03524 0.03566 0.04019 0.04909 0.05387 Eigenvalues --- 0.05495 0.05865 0.05936 0.06852 0.08839 Eigenvalues --- 0.10910 0.11212 0.11258 0.11837 0.13735 Eigenvalues --- 0.15109 0.15439 0.16501 0.23116 0.25616 Eigenvalues --- 0.25702 0.26210 0.26500 0.27053 0.27167 Eigenvalues --- 0.27785 0.28133 0.39368 0.39674 0.46976 Eigenvalues --- 0.49523 0.51376 0.52623 0.53455 0.54015 Eigenvalues --- 0.68284 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 A31 1 -0.73419 -0.46620 -0.19098 -0.18430 0.16423 A28 D12 D9 A22 A30 1 0.13294 0.12313 0.11654 0.10318 0.09452 RFO step: Lambda0=6.313723728D-02 Lambda=-2.62346578D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.385 Iteration 1 RMS(Cart)= 0.05523871 RMS(Int)= 0.00558379 Iteration 2 RMS(Cart)= 0.00753936 RMS(Int)= 0.00094902 Iteration 3 RMS(Cart)= 0.00002098 RMS(Int)= 0.00094893 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00094893 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67083 -0.00224 0.00000 0.00237 0.00240 2.67323 R2 2.67509 -0.00013 0.00000 0.00512 0.00508 2.68017 R3 2.75281 -0.00132 0.00000 -0.00610 -0.00578 2.74703 R4 2.67548 -0.00006 0.00000 0.00462 0.00456 2.68004 R5 2.73153 0.00033 0.00000 -0.01574 -0.01591 2.71562 R6 2.62631 -0.00002 0.00000 -0.00355 -0.00351 2.62280 R7 2.06120 -0.00010 0.00000 0.00027 0.00027 2.06146 R8 2.64718 0.00071 0.00000 0.00258 0.00268 2.64986 R9 2.05680 0.00001 0.00000 0.00002 0.00002 2.05681 R10 2.62665 0.00005 0.00000 -0.00336 -0.00330 2.62334 R11 2.05670 0.00003 0.00000 0.00016 0.00016 2.05686 R12 2.06111 -0.00009 0.00000 0.00041 0.00041 2.06152 R13 2.04162 0.00069 0.00000 0.00148 0.00148 2.04310 R14 4.30314 -0.05719 0.00000 -0.05050 -0.05019 4.25295 R15 2.04253 0.00072 0.00000 0.00314 0.00314 2.04567 R16 2.02439 0.00170 0.00000 -0.00437 -0.00437 2.02002 R17 4.80147 -0.05698 0.00000 0.25793 0.25753 5.05899 R18 2.02530 0.00170 0.00000 -0.00305 -0.00305 2.02225 R19 2.68514 0.00057 0.00000 -0.00175 -0.00175 2.68339 R20 2.68673 0.00048 0.00000 -0.00037 -0.00037 2.68637 A1 2.06889 0.00087 0.00000 -0.00463 -0.00465 2.06424 A2 2.21184 -0.00618 0.00000 0.01183 0.01150 2.22333 A3 2.00238 0.00530 0.00000 -0.00739 -0.00714 1.99524 A4 2.07137 0.00104 0.00000 0.00025 0.00040 2.07178 A5 2.19903 -0.00648 0.00000 0.00064 -0.00026 2.19877 A6 2.01271 0.00544 0.00000 -0.00106 -0.00040 2.01231 A7 2.12710 -0.00131 0.00000 0.00176 0.00160 2.12869 A8 2.07007 0.00067 0.00000 -0.00278 -0.00271 2.06736 A9 2.08601 0.00063 0.00000 0.00097 0.00104 2.08704 A10 2.08511 0.00030 0.00000 -0.00102 -0.00100 2.08411 A11 2.10006 -0.00013 0.00000 0.00163 0.00162 2.10168 A12 2.09802 -0.00016 0.00000 -0.00061 -0.00062 2.09739 A13 2.08581 0.00033 0.00000 -0.00005 -0.00001 2.08580 A14 2.09778 -0.00019 0.00000 -0.00104 -0.00106 2.09672 A15 2.09959 -0.00015 0.00000 0.00109 0.00107 2.10066 A16 2.12803 -0.00124 0.00000 0.00355 0.00346 2.13149 A17 2.07259 0.00059 0.00000 -0.00254 -0.00250 2.07009 A18 2.08256 0.00065 0.00000 -0.00104 -0.00100 2.08155 A19 2.06383 -0.00098 0.00000 0.01018 0.01053 2.07436 A20 1.85403 0.00016 0.00000 0.04394 0.04362 1.89764 A21 2.05133 -0.00184 0.00000 -0.00963 -0.00930 2.04203 A22 1.66069 0.00264 0.00000 -0.04270 -0.04159 1.61910 A23 2.03108 -0.00060 0.00000 0.00607 0.00543 2.03652 A24 1.68662 0.00361 0.00000 -0.01465 -0.01562 1.67100 A25 2.09792 -0.00014 0.00000 0.02988 0.02432 2.12225 A26 1.73796 -0.00009 0.00000 -0.02871 -0.02923 1.70873 A27 2.08702 -0.00111 0.00000 0.01174 0.00928 2.09630 A28 1.60471 0.00178 0.00000 -0.09276 -0.09202 1.51268 A29 2.05387 -0.00028 0.00000 0.00647 0.00133 2.05520 A30 1.64597 0.00324 0.00000 -0.03112 -0.02967 1.61630 A31 1.41295 0.01253 0.00000 -0.03843 -0.03949 1.37346 A32 1.91942 -0.00191 0.00000 0.00746 0.00754 1.92696 A33 1.89368 -0.00236 0.00000 -0.02143 -0.02116 1.87252 A34 1.92802 -0.00142 0.00000 0.02533 0.02518 1.95320 A35 1.89928 -0.00211 0.00000 -0.01296 -0.01337 1.88591 A36 2.23568 0.00016 0.00000 0.01663 0.01641 2.25209 D1 -0.00217 0.00000 0.00000 -0.00262 -0.00317 -0.00534 D2 -3.13039 0.00026 0.00000 0.01345 0.01230 -3.11809 D3 3.12489 -0.00023 0.00000 -0.01915 -0.01995 3.10493 D4 -0.00334 0.00003 0.00000 -0.00308 -0.00448 -0.00782 D5 -0.00633 -0.00016 0.00000 -0.00739 -0.00694 -0.01327 D6 3.14026 -0.00006 0.00000 -0.00109 -0.00093 3.13934 D7 -3.13509 0.00014 0.00000 0.00704 0.00754 -3.12755 D8 0.01150 0.00024 0.00000 0.01334 0.01355 0.02505 D9 1.73895 0.00293 0.00000 -0.08210 -0.08249 1.65646 D10 -0.09747 0.00004 0.00000 -0.06249 -0.06436 -0.16183 D11 -1.95983 -0.00360 0.00000 -0.06797 -0.06836 -2.02819 D12 -1.41670 0.00268 0.00000 -0.09808 -0.09870 -1.51540 D13 3.03006 -0.00021 0.00000 -0.07847 -0.08057 2.94949 D14 1.16770 -0.00386 0.00000 -0.08394 -0.08456 1.08313 D15 0.00928 0.00015 0.00000 0.01102 0.01132 0.02060 D16 -3.13886 0.00008 0.00000 0.00330 0.00333 -3.13554 D17 3.13891 -0.00017 0.00000 -0.00335 -0.00253 3.13638 D18 -0.00924 -0.00024 0.00000 -0.01107 -0.01052 -0.01975 D19 -1.62023 -0.00221 0.00000 0.17076 0.17171 -1.44852 D20 0.08901 -0.00019 0.00000 0.05089 0.04981 0.13882 D21 1.84419 0.00327 0.00000 -0.00014 -0.00060 1.84360 D22 1.53434 -0.00193 0.00000 0.18634 0.18671 1.72105 D23 -3.03961 0.00009 0.00000 0.06648 0.06481 -2.97480 D24 -1.28442 0.00355 0.00000 0.01544 0.01441 -1.27002 D25 -0.00786 -0.00015 0.00000 -0.00936 -0.00926 -0.01712 D26 3.13295 -0.00012 0.00000 -0.01049 -0.01059 3.12236 D27 3.14035 -0.00008 0.00000 -0.00155 -0.00117 3.13918 D28 -0.00203 -0.00005 0.00000 -0.00269 -0.00250 -0.00453 D29 -0.00076 0.00000 0.00000 -0.00080 -0.00100 -0.00176 D30 3.14082 0.00002 0.00000 -0.00134 -0.00145 3.13937 D31 -3.14157 -0.00003 0.00000 0.00033 0.00032 -3.14124 D32 0.00001 -0.00001 0.00000 -0.00021 -0.00012 -0.00011 D33 0.00788 0.00015 0.00000 0.00922 0.00917 0.01705 D34 -3.13874 0.00005 0.00000 0.00287 0.00311 -3.13563 D35 -3.13370 0.00014 0.00000 0.00976 0.00961 -3.12408 D36 0.00287 0.00004 0.00000 0.00342 0.00356 0.00643 D37 0.09917 0.00089 0.00000 0.05882 0.05839 0.15757 D38 -1.79617 -0.00182 0.00000 0.04486 0.04491 -1.75127 D39 1.96547 0.00259 0.00000 0.03493 0.03503 2.00050 D40 -2.01984 0.00086 0.00000 0.05230 0.05213 -1.96771 D41 2.36800 -0.00185 0.00000 0.03834 0.03865 2.40664 D42 -0.15355 0.00256 0.00000 0.02841 0.02877 -0.12478 D43 2.21511 0.00042 0.00000 0.05607 0.05527 2.27038 D44 0.31977 -0.00229 0.00000 0.04211 0.04178 0.36155 D45 -2.20178 0.00212 0.00000 0.03218 0.03191 -2.16987 D46 -0.09862 -0.00084 0.00000 -0.05772 -0.05706 -0.15568 D47 1.78717 0.00145 0.00000 -0.06399 -0.06437 1.72280 D48 -1.95863 -0.00234 0.00000 -0.02403 -0.02422 -1.98285 D49 2.01456 -0.00061 0.00000 -0.05135 -0.05053 1.96403 D50 -2.38283 0.00169 0.00000 -0.05762 -0.05784 -2.44067 D51 0.15455 -0.00211 0.00000 -0.01766 -0.01769 0.13687 D52 -2.21007 -0.00046 0.00000 -0.05686 -0.05544 -2.26551 D53 -0.32428 0.00184 0.00000 -0.06314 -0.06275 -0.38703 D54 2.21310 -0.00196 0.00000 -0.02317 -0.02259 2.19051 Item Value Threshold Converged? Maximum Force 0.057192 0.000450 NO RMS Force 0.007989 0.000300 NO Maximum Displacement 0.184073 0.001800 NO RMS Displacement 0.058642 0.001200 NO Predicted change in Energy= 1.240976D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.781985 -0.628856 -0.076003 2 6 0 0.848230 0.784199 -0.079483 3 6 0 2.119214 1.406742 0.012036 4 6 0 3.294371 0.671414 0.080162 5 6 0 3.231157 -0.729404 0.079338 6 6 0 1.995236 -1.358038 0.012582 7 6 0 -0.412246 -1.456615 -0.118094 8 6 0 -0.272614 1.681806 -0.135208 9 1 0 2.165070 2.496653 0.014785 10 1 0 4.257636 1.175504 0.131836 11 1 0 4.145521 -1.317666 0.130283 12 1 0 1.950360 -2.448010 0.017864 13 1 0 -0.758747 -1.824303 -1.073945 14 1 0 -0.737203 1.940725 -1.062446 15 16 0 -2.215648 -0.137406 0.151095 16 8 0 -2.684028 -0.206195 1.489845 17 8 0 -2.957696 -0.183884 -1.060535 18 1 0 -0.576630 2.216011 0.740792 19 1 0 -0.606696 -2.082927 0.743172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414612 0.000000 3 C 2.437128 1.418215 0.000000 4 C 2.833227 2.453938 1.387927 0.000000 5 C 2.456152 2.827465 2.409163 1.402245 0.000000 6 C 1.418285 2.431724 2.767558 2.410601 1.388214 7 C 1.453666 2.571292 3.824139 4.278648 3.720511 8 C 2.540638 1.437044 2.412091 3.713578 4.258682 9 H 3.419060 2.162279 1.090879 2.147345 3.398258 10 H 3.921615 3.438288 2.154222 1.088419 2.164508 11 H 3.439533 3.915861 3.397396 2.164118 1.088443 12 H 2.164078 3.416335 3.858452 3.397213 2.144254 13 H 2.190625 3.221121 4.461128 4.897789 4.295136 14 H 3.143843 2.194851 3.098188 4.378390 4.917433 15 S 3.046129 3.207783 4.603777 5.569518 5.479352 16 O 3.826718 3.990053 5.277938 6.204729 6.103498 17 O 3.892623 4.047805 5.427294 6.412571 6.316550 18 H 3.256725 2.180175 2.907504 4.219818 4.859242 19 H 2.171130 3.318732 4.488088 4.821235 4.123325 6 7 8 9 10 6 C 0.000000 7 C 2.413041 0.000000 8 C 3.795476 3.141572 0.000000 9 H 3.858432 4.721074 2.574641 0.000000 10 H 3.398752 5.366407 4.566270 2.477493 0.000000 11 H 2.153883 4.566645 5.346703 4.299367 2.495690 12 H 1.090908 2.565786 4.692592 4.949323 4.297251 13 H 2.997060 1.081161 3.662015 5.329606 5.967986 14 H 4.416305 3.541090 1.068950 3.145262 5.192331 15 S 4.386419 2.250563 2.677103 5.113466 6.605113 16 O 5.040294 3.051231 3.467025 5.744122 7.206940 17 O 5.202091 2.997891 3.398043 5.880843 7.438461 18 H 4.463028 3.775300 1.070129 2.850046 4.982330 19 H 2.798084 1.082523 3.880254 5.402386 5.886665 11 12 13 14 15 11 H 0.000000 12 H 2.471649 0.000000 13 H 5.075302 2.986690 0.000000 14 H 5.990051 5.258428 3.765108 0.000000 15 S 6.469770 4.765739 2.543404 2.824378 0.000000 16 O 7.051703 5.354439 3.591379 3.861811 1.419987 17 O 7.291036 5.511644 2.743452 3.073200 1.421563 18 H 5.929444 5.353634 4.432897 1.831184 2.927917 19 H 4.852301 2.682889 1.841717 4.412150 2.593132 16 17 18 19 16 O 0.000000 17 O 2.565118 0.000000 18 H 3.296861 3.830634 0.000000 19 H 2.897404 3.519506 4.299044 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 0.768740 -0.630614 -0.121434 2 6 0 0.902321 0.777452 -0.096303 3 6 0 2.199735 1.336460 0.028442 4 6 0 3.337127 0.544436 0.101777 5 6 0 3.207232 -0.851475 0.072633 6 6 0 1.944111 -1.418712 -0.026894 7 6 0 -0.462670 -1.399173 -0.199486 8 6 0 -0.173311 1.728702 -0.153178 9 1 0 2.297438 2.422674 0.053170 10 1 0 4.322271 1.000661 0.179267 11 1 0 4.091480 -1.483792 0.127317 12 1 0 1.847242 -2.505182 -0.043578 13 1 0 -0.809482 -1.731917 -1.167945 14 1 0 -0.608690 2.026868 -1.082799 15 16 0 -2.205580 -0.000179 0.065302 16 8 0 -2.700122 -0.071362 1.394484 17 8 0 -2.927629 0.011615 -1.159177 18 1 0 -0.466837 2.260455 0.727877 19 1 0 -0.701835 -2.031382 0.646071 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3099030 0.5661215 0.5071998 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 329.2327988218 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_guessts_tsberny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 -0.006991 -0.001548 0.006170 Ang= -1.08 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) = 0.584668359737E-01 A.U. after 19 cycles NFock= 18 Conv=0.90D-08 -V/T= 1.0017 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 0.001109208 -0.006748581 -0.002006377 2 6 0.002742640 0.004996684 -0.001411398 3 6 0.002371794 -0.000021330 0.002712558 4 6 -0.001129911 0.001277477 -0.000049959 5 6 -0.001175447 -0.001062573 0.000028818 6 6 0.002028552 -0.000086606 0.002476097 7 6 -0.052000095 0.039797046 0.007731223 8 6 -0.046228296 -0.043095106 0.006657887 9 1 0.000005393 -0.000085046 -0.000040219 10 1 0.000033645 -0.000004366 -0.000159337 11 1 0.000055335 -0.000010725 -0.000190660 12 1 -0.000018722 0.000080243 -0.000108062 13 1 0.003776724 -0.002777481 -0.001068714 14 1 0.001174659 0.001714019 -0.002424981 15 16 0.082575096 0.006406766 -0.010801761 16 8 -0.002195526 -0.000859372 0.000081239 17 8 -0.002866246 -0.000550219 0.000900129 18 1 0.004663252 0.006945497 -0.000155780 19 1 0.005077945 -0.005916327 -0.002170705 ------------------------------------------------------------------- Cartesian Forces: Max 0.082575096 RMS 0.016575338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047713554 RMS 0.006708385 Search for a saddle point. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03647 -0.00100 0.00447 0.00781 0.01095 Eigenvalues --- 0.01193 0.01210 0.01358 0.01833 0.02291 Eigenvalues --- 0.02399 0.02681 0.02764 0.02950 0.03211 Eigenvalues --- 0.03533 0.03572 0.04002 0.04879 0.05340 Eigenvalues --- 0.05381 0.05834 0.05919 0.06865 0.08824 Eigenvalues --- 0.10910 0.11207 0.11254 0.11694 0.13631 Eigenvalues --- 0.15107 0.15436 0.16491 0.23046 0.25615 Eigenvalues --- 0.25701 0.26208 0.26495 0.27034 0.27157 Eigenvalues --- 0.27785 0.28133 0.39258 0.39561 0.46921 Eigenvalues --- 0.49523 0.51372 0.52597 0.53451 0.54013 Eigenvalues --- 0.68267 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 A31 1 -0.72443 -0.45344 -0.22336 -0.21278 0.16255 A28 D12 D9 A22 D53 1 0.14419 0.13783 0.12724 0.09845 0.08273 RFO step: Lambda0=4.586248024D-02 Lambda=-2.92719211D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.480 Iteration 1 RMS(Cart)= 0.06692917 RMS(Int)= 0.00509487 Iteration 2 RMS(Cart)= 0.00597292 RMS(Int)= 0.00092280 Iteration 3 RMS(Cart)= 0.00002938 RMS(Int)= 0.00092242 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00092242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67323 -0.00045 0.00000 0.00220 0.00224 2.67547 R2 2.68017 0.00076 0.00000 0.01247 0.01242 2.69259 R3 2.74703 -0.00205 0.00000 -0.01263 -0.01218 2.73485 R4 2.68004 0.00106 0.00000 0.01232 0.01224 2.69228 R5 2.71562 -0.00015 0.00000 -0.01951 -0.01976 2.69586 R6 2.62280 -0.00089 0.00000 -0.01078 -0.01072 2.61209 R7 2.06146 -0.00008 0.00000 0.00016 0.00016 2.06162 R8 2.64986 0.00152 0.00000 0.00997 0.01010 2.65996 R9 2.05681 0.00002 0.00000 0.00012 0.00012 2.05694 R10 2.62334 -0.00071 0.00000 -0.01019 -0.01012 2.61323 R11 2.05686 0.00004 0.00000 0.00039 0.00039 2.05725 R12 2.06152 -0.00008 0.00000 0.00042 0.00042 2.06194 R13 2.04310 0.00068 0.00000 0.00211 0.00211 2.04520 R14 4.25295 -0.04771 0.00000 -0.05234 -0.05188 4.20107 R15 2.04567 0.00078 0.00000 0.00487 0.00487 2.05054 R16 2.02002 0.00201 0.00000 0.00154 0.00154 2.02156 R17 5.05899 -0.04696 0.00000 0.24597 0.24540 5.30439 R18 2.02225 0.00201 0.00000 0.00301 0.00301 2.02526 R19 2.68339 0.00084 0.00000 -0.00108 -0.00108 2.68231 R20 2.68637 0.00075 0.00000 0.00106 0.00106 2.68742 A1 2.06424 0.00049 0.00000 -0.00614 -0.00615 2.05808 A2 2.22333 -0.00488 0.00000 0.00884 0.00828 2.23162 A3 1.99524 0.00438 0.00000 -0.00331 -0.00300 1.99225 A4 2.07178 0.00058 0.00000 0.00038 0.00056 2.07234 A5 2.19877 -0.00508 0.00000 -0.00330 -0.00468 2.19409 A6 2.01231 0.00449 0.00000 0.00236 0.00335 2.01566 A7 2.12869 -0.00105 0.00000 0.00128 0.00103 2.12973 A8 2.06736 0.00053 0.00000 -0.00517 -0.00507 2.06229 A9 2.08704 0.00052 0.00000 0.00374 0.00382 2.09086 A10 2.08411 0.00045 0.00000 -0.00052 -0.00050 2.08361 A11 2.10168 -0.00021 0.00000 0.00419 0.00418 2.10586 A12 2.09739 -0.00024 0.00000 -0.00367 -0.00369 2.09371 A13 2.08580 0.00051 0.00000 0.00086 0.00089 2.08670 A14 2.09672 -0.00027 0.00000 -0.00421 -0.00422 2.09250 A15 2.10066 -0.00024 0.00000 0.00334 0.00333 2.10399 A16 2.13149 -0.00099 0.00000 0.00371 0.00356 2.13505 A17 2.07009 0.00046 0.00000 -0.00542 -0.00537 2.06471 A18 2.08155 0.00053 0.00000 0.00161 0.00167 2.08323 A19 2.07436 -0.00120 0.00000 0.01061 0.01089 2.08525 A20 1.89764 0.00001 0.00000 0.04399 0.04320 1.94084 A21 2.04203 -0.00229 0.00000 -0.01850 -0.01859 2.02343 A22 1.61910 0.00322 0.00000 -0.03416 -0.03276 1.58634 A23 2.03652 -0.00055 0.00000 -0.00055 -0.00070 2.03582 A24 1.67100 0.00456 0.00000 0.00515 0.00436 1.67536 A25 2.12225 0.00021 0.00000 0.02612 0.02016 2.14241 A26 1.70873 -0.00042 0.00000 -0.02804 -0.02868 1.68005 A27 2.09630 -0.00123 0.00000 0.00093 0.00039 2.09669 A28 1.51268 0.00155 0.00000 -0.10905 -0.10839 1.40429 A29 2.05520 0.00020 0.00000 -0.00941 -0.01117 2.04404 A30 1.61630 0.00457 0.00000 0.01723 0.01869 1.63499 A31 1.37346 0.01014 0.00000 -0.04252 -0.04390 1.32957 A32 1.92696 -0.00133 0.00000 0.01248 0.01282 1.93978 A33 1.87252 -0.00184 0.00000 -0.02946 -0.02924 1.84329 A34 1.95320 -0.00036 0.00000 0.04614 0.04602 1.99922 A35 1.88591 -0.00160 0.00000 -0.02200 -0.02282 1.86310 A36 2.25209 -0.00054 0.00000 0.01006 0.00962 2.26171 D1 -0.00534 0.00004 0.00000 -0.00255 -0.00322 -0.00855 D2 -3.11809 0.00047 0.00000 0.02202 0.02062 -3.09747 D3 3.10493 -0.00034 0.00000 -0.02786 -0.02890 3.07604 D4 -0.00782 0.00008 0.00000 -0.00329 -0.00506 -0.01288 D5 -0.01327 -0.00030 0.00000 -0.01258 -0.01206 -0.02533 D6 3.13934 -0.00009 0.00000 -0.00177 -0.00161 3.13773 D7 -3.12755 0.00019 0.00000 0.00926 0.00994 -3.11761 D8 0.02505 0.00040 0.00000 0.02007 0.02039 0.04544 D9 1.65646 0.00305 0.00000 -0.09099 -0.09141 1.56505 D10 -0.16183 -0.00037 0.00000 -0.08251 -0.08464 -0.24647 D11 -2.02819 -0.00483 0.00000 -0.10740 -0.10757 -2.13576 D12 -1.51540 0.00262 0.00000 -0.11551 -0.11634 -1.63174 D13 2.94949 -0.00079 0.00000 -0.10702 -0.10957 2.83993 D14 1.08313 -0.00525 0.00000 -0.13192 -0.13249 0.95064 D15 0.02060 0.00024 0.00000 0.01618 0.01657 0.03717 D16 -3.13554 0.00011 0.00000 0.00425 0.00434 -3.13120 D17 3.13638 -0.00029 0.00000 -0.00590 -0.00500 3.13139 D18 -0.01975 -0.00042 0.00000 -0.01783 -0.01723 -0.03698 D19 -1.44852 -0.00166 0.00000 0.20147 0.20214 -1.24638 D20 0.13882 -0.00005 0.00000 0.05899 0.05756 0.19638 D21 1.84360 0.00481 0.00000 0.06253 0.06230 1.90590 D22 1.72105 -0.00120 0.00000 0.22533 0.22532 1.94638 D23 -2.97480 0.00041 0.00000 0.08285 0.08075 -2.89405 D24 -1.27002 0.00527 0.00000 0.08639 0.08549 -1.18453 D25 -0.01712 -0.00028 0.00000 -0.01465 -0.01457 -0.03170 D26 3.12236 -0.00023 0.00000 -0.01644 -0.01659 3.10577 D27 3.13918 -0.00014 0.00000 -0.00252 -0.00208 3.13710 D28 -0.00453 -0.00010 0.00000 -0.00431 -0.00409 -0.00862 D29 -0.00176 0.00002 0.00000 -0.00066 -0.00090 -0.00266 D30 3.13937 0.00002 0.00000 -0.00223 -0.00233 3.13704 D31 -3.14124 -0.00002 0.00000 0.00112 0.00109 -3.14016 D32 -0.00011 -0.00002 0.00000 -0.00045 -0.00034 -0.00045 D33 0.01705 0.00027 0.00000 0.01441 0.01439 0.03144 D34 -3.13563 0.00006 0.00000 0.00349 0.00379 -3.13184 D35 -3.12408 0.00027 0.00000 0.01598 0.01583 -3.10825 D36 0.00643 0.00006 0.00000 0.00506 0.00523 0.01166 D37 0.15757 0.00147 0.00000 0.07268 0.07229 0.22986 D38 -1.75127 -0.00154 0.00000 0.03810 0.03824 -1.71302 D39 2.00050 0.00272 0.00000 0.04167 0.04187 2.04237 D40 -1.96771 0.00140 0.00000 0.06404 0.06360 -1.90411 D41 2.40664 -0.00161 0.00000 0.02945 0.02955 2.43619 D42 -0.12478 0.00265 0.00000 0.03303 0.03318 -0.09160 D43 2.27038 0.00102 0.00000 0.06875 0.06823 2.33861 D44 0.36155 -0.00199 0.00000 0.03417 0.03418 0.39572 D45 -2.16987 0.00227 0.00000 0.03775 0.03781 -2.13206 D46 -0.15568 -0.00134 0.00000 -0.06959 -0.06888 -0.22457 D47 1.72280 0.00088 0.00000 -0.07513 -0.07610 1.64670 D48 -1.98285 -0.00247 0.00000 -0.02897 -0.02961 -2.01246 D49 1.96403 -0.00094 0.00000 -0.05755 -0.05515 1.90888 D50 -2.44067 0.00128 0.00000 -0.06308 -0.06236 -2.50304 D51 0.13687 -0.00207 0.00000 -0.01692 -0.01588 0.12099 D52 -2.26551 -0.00090 0.00000 -0.06998 -0.06864 -2.33414 D53 -0.38703 0.00133 0.00000 -0.07552 -0.07585 -0.46288 D54 2.19051 -0.00203 0.00000 -0.02935 -0.02937 2.16114 Item Value Threshold Converged? Maximum Force 0.047714 0.000450 NO RMS Force 0.006708 0.000300 NO Maximum Displacement 0.214728 0.001800 NO RMS Displacement 0.070179 0.001200 NO Predicted change in Energy= 6.131011D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.774390 -0.598016 -0.119055 2 6 0 0.866807 0.814744 -0.126434 3 6 0 2.149499 1.418022 0.016767 4 6 0 3.305459 0.667023 0.118697 5 6 0 3.218467 -0.737878 0.119487 6 6 0 1.979731 -1.344725 0.021644 7 6 0 -0.422187 -1.410191 -0.174050 8 6 0 -0.232280 1.720730 -0.206115 9 1 0 2.208697 2.507372 0.019726 10 1 0 4.277249 1.151525 0.194049 11 1 0 4.123960 -1.337478 0.195089 12 1 0 1.915285 -2.433903 0.031812 13 1 0 -0.816787 -1.712671 -1.135359 14 1 0 -0.804985 1.858709 -1.099067 15 16 0 -2.238901 -0.193503 0.227740 16 8 0 -2.650853 -0.319825 1.580177 17 8 0 -3.011759 -0.254468 -0.964488 18 1 0 -0.509945 2.306100 0.647599 19 1 0 -0.564574 -2.101818 0.649858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415799 0.000000 3 C 2.444132 1.424693 0.000000 4 C 2.839570 2.455389 1.382256 0.000000 5 C 2.459669 2.828677 2.408557 1.407591 0.000000 6 C 1.424857 2.433892 2.767962 2.411244 1.382860 7 C 1.447221 2.571790 3.827370 4.277366 3.713829 8 C 2.529338 1.426588 2.411261 3.705590 4.249520 9 H 3.423439 2.164953 1.090962 2.144661 3.400182 10 H 3.927970 3.441983 2.151690 1.088484 2.167123 11 H 3.444577 3.917204 3.394565 2.166519 1.088648 12 H 2.166767 3.417317 3.859068 3.399392 2.140670 13 H 2.192527 3.200038 4.464021 4.922246 4.336835 14 H 3.080641 2.197900 3.188772 4.449586 4.941184 15 S 3.060037 3.284422 4.679698 5.611802 5.485520 16 O 3.833676 4.071081 5.339264 6.211879 6.062780 17 O 3.894574 4.109601 5.513498 6.475313 6.342271 18 H 3.266675 2.172261 2.873895 4.186122 4.842082 19 H 2.155336 3.340331 4.489573 4.788086 4.056233 6 7 8 9 10 6 C 0.000000 7 C 2.410766 0.000000 8 C 3.787068 3.136839 0.000000 9 H 3.858896 4.722965 2.574525 0.000000 10 H 3.396995 5.364940 4.562892 2.479439 0.000000 11 H 2.151245 4.561689 5.337643 4.299053 2.493719 12 H 1.091130 2.560106 4.682907 4.949994 4.296567 13 H 3.048697 1.082275 3.604634 5.319449 5.993342 14 H 4.390060 3.418757 1.069763 3.279442 5.291631 15 S 4.377744 2.223109 2.806964 5.207603 6.653605 16 O 4.992170 3.038612 3.633758 5.834662 7.216982 17 O 5.203469 2.943871 3.493141 5.987453 7.513232 18 H 4.463051 3.807049 1.071720 2.797454 4.945299 19 H 2.727881 1.085102 3.931282 5.415970 5.851090 11 12 13 14 15 11 H 0.000000 12 H 2.471245 0.000000 13 H 5.130482 3.057235 0.000000 14 H 6.015393 5.206272 3.571584 0.000000 15 S 6.464963 4.723880 2.487633 2.833391 0.000000 16 O 6.989434 5.264635 3.560611 3.915556 1.419417 17 O 7.309995 5.478897 2.640730 3.058345 1.422123 18 H 5.912149 5.359903 4.407223 1.827033 3.068157 19 H 4.772147 2.577201 1.844464 4.336162 2.573561 16 17 18 19 16 O 0.000000 17 O 2.570962 0.000000 18 H 3.514067 3.926118 0.000000 19 H 2.897163 3.465188 4.408257 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 0.755894 -0.595137 -0.191980 2 6 0 0.945612 0.806755 -0.135471 3 6 0 2.262544 1.312240 0.064343 4 6 0 3.360866 0.478562 0.160795 5 6 0 3.177275 -0.915599 0.098178 6 6 0 1.902722 -1.429619 -0.055446 7 6 0 -0.491910 -1.318546 -0.310772 8 6 0 -0.085907 1.789990 -0.201585 9 1 0 2.396571 2.393692 0.116267 10 1 0 4.361374 0.890273 0.280277 11 1 0 4.036952 -1.579748 0.169001 12 1 0 1.763123 -2.511082 -0.094377 13 1 0 -0.880595 -1.552113 -1.293467 14 1 0 -0.623681 2.005016 -1.101003 15 16 0 -2.230544 0.004407 0.100521 16 8 0 -2.686205 -0.149337 1.435992 17 8 0 -2.973639 0.047704 -1.111242 18 1 0 -0.345279 2.357066 0.670042 19 1 0 -0.703580 -2.032429 0.478540 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2864505 0.5594297 0.5027334 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 328.6716446589 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_guessts_tsberny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999889 -0.013425 -0.001497 0.006335 Ang= -1.71 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) = 0.639008180173E-01 A.U. after 20 cycles NFock= 19 Conv=0.46D-08 -V/T= 1.0019 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 -0.003256065 -0.009570305 -0.004525673 2 6 -0.003786778 0.009086732 -0.003303266 3 6 0.006123963 0.000123646 0.005575648 4 6 -0.002489547 0.004696461 -0.000191156 5 6 -0.002770209 -0.004095634 -0.000022989 6 6 0.005049171 -0.000591721 0.005132338 7 6 -0.037546485 0.031678157 0.009281852 8 6 -0.033177756 -0.037445151 0.008286142 9 1 -0.000044635 -0.000022333 -0.000081471 10 1 0.000095042 -0.000020399 -0.000261344 11 1 0.000121797 -0.000012675 -0.000338767 12 1 0.000000624 0.000029335 -0.000174862 13 1 0.002584000 -0.000903990 -0.001419850 14 1 -0.000379583 -0.001071411 -0.001728348 15 16 0.062778925 0.007408679 -0.011289749 16 8 -0.001696910 -0.001198674 0.000592132 17 8 -0.003188641 -0.000398112 0.000773836 18 1 0.006608836 0.009352421 -0.002408062 19 1 0.004974252 -0.007045027 -0.003896410 ------------------------------------------------------------------- Cartesian Forces: Max 0.062778925 RMS 0.013148715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035220440 RMS 0.005229250 Search for a saddle point. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04528 -0.00204 0.00445 0.00980 0.01155 Eigenvalues --- 0.01210 0.01237 0.01360 0.01830 0.02290 Eigenvalues --- 0.02384 0.02679 0.02763 0.02949 0.03193 Eigenvalues --- 0.03526 0.03597 0.03977 0.04834 0.05223 Eigenvalues --- 0.05348 0.05791 0.05905 0.06872 0.08804 Eigenvalues --- 0.10909 0.11196 0.11245 0.11531 0.13447 Eigenvalues --- 0.15103 0.15431 0.16464 0.22965 0.25615 Eigenvalues --- 0.25699 0.26205 0.26490 0.27019 0.27149 Eigenvalues --- 0.27784 0.28132 0.39068 0.39344 0.46839 Eigenvalues --- 0.49523 0.51367 0.52557 0.53436 0.54007 Eigenvalues --- 0.68232 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 D12 1 -0.68228 -0.45826 -0.25246 -0.23842 0.16214 A31 A28 D9 A22 D53 1 0.15809 0.15583 0.14691 0.09932 0.09262 RFO step: Lambda0=2.383853478D-02 Lambda=-3.25572062D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.742 Iteration 1 RMS(Cart)= 0.10172249 RMS(Int)= 0.01743455 Iteration 2 RMS(Cart)= 0.01889970 RMS(Int)= 0.00166043 Iteration 3 RMS(Cart)= 0.00050562 RMS(Int)= 0.00158061 Iteration 4 RMS(Cart)= 0.00000065 RMS(Int)= 0.00158061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67547 0.00279 0.00000 0.00485 0.00440 2.67988 R2 2.69259 0.00307 0.00000 0.03638 0.03621 2.72880 R3 2.73485 -0.00480 0.00000 -0.04055 -0.04028 2.69457 R4 2.69228 0.00389 0.00000 0.04059 0.04041 2.73268 R5 2.69586 -0.00452 0.00000 -0.04283 -0.04318 2.65268 R6 2.61209 -0.00264 0.00000 -0.03435 -0.03414 2.57795 R7 2.06162 -0.00002 0.00000 0.00006 0.00006 2.06168 R8 2.65996 0.00402 0.00000 0.03615 0.03653 2.69649 R9 2.05694 0.00006 0.00000 0.00057 0.00057 2.05751 R10 2.61323 -0.00218 0.00000 -0.03207 -0.03190 2.58132 R11 2.05725 0.00008 0.00000 0.00092 0.00092 2.05817 R12 2.06194 -0.00003 0.00000 0.00041 0.00041 2.06235 R13 2.04520 0.00057 0.00000 0.00267 0.00267 2.04788 R14 4.20107 -0.03501 0.00000 -0.03287 -0.03217 4.16890 R15 2.05054 0.00088 0.00000 0.00802 0.00802 2.05856 R16 2.02156 0.00151 0.00000 0.01328 0.01328 2.03484 R17 5.30439 -0.03522 0.00000 0.09352 0.09305 5.39745 R18 2.02526 0.00148 0.00000 0.01390 0.01390 2.03916 R19 2.68231 0.00116 0.00000 0.00127 0.00127 2.68358 R20 2.68742 0.00110 0.00000 0.00557 0.00557 2.69299 A1 2.05808 0.00001 0.00000 -0.00651 -0.00625 2.05183 A2 2.23162 -0.00363 0.00000 -0.00931 -0.01211 2.21950 A3 1.99225 0.00359 0.00000 0.01370 0.01526 2.00751 A4 2.07234 -0.00021 0.00000 -0.00372 -0.00338 2.06896 A5 2.19409 -0.00293 0.00000 -0.00812 -0.01168 2.18240 A6 2.01566 0.00311 0.00000 0.00997 0.01242 2.02809 A7 2.12973 -0.00076 0.00000 0.00073 0.00010 2.12982 A8 2.06229 0.00032 0.00000 -0.01378 -0.01353 2.04876 A9 2.09086 0.00044 0.00000 0.01261 0.01283 2.10369 A10 2.08361 0.00083 0.00000 0.00232 0.00236 2.08597 A11 2.10586 -0.00037 0.00000 0.01173 0.01171 2.11757 A12 2.09371 -0.00047 0.00000 -0.01405 -0.01407 2.07963 A13 2.08670 0.00091 0.00000 0.00368 0.00366 2.09036 A14 2.09250 -0.00050 0.00000 -0.01422 -0.01422 2.07828 A15 2.10399 -0.00041 0.00000 0.01054 0.01054 2.11453 A16 2.13505 -0.00080 0.00000 0.00214 0.00156 2.13661 A17 2.06471 0.00037 0.00000 -0.01360 -0.01341 2.05130 A18 2.08323 0.00042 0.00000 0.01106 0.01128 2.09450 A19 2.08525 -0.00093 0.00000 0.02493 0.02525 2.11049 A20 1.94084 -0.00051 0.00000 0.01709 0.01364 1.95449 A21 2.02343 -0.00216 0.00000 -0.02263 -0.02260 2.00084 A22 1.58634 0.00283 0.00000 -0.03839 -0.03620 1.55014 A23 2.03582 -0.00070 0.00000 -0.01382 -0.01359 2.02223 A24 1.67536 0.00478 0.00000 0.04140 0.04193 1.71729 A25 2.14241 0.00055 0.00000 0.02758 0.02115 2.16356 A26 1.68005 -0.00062 0.00000 -0.01691 -0.01860 1.66144 A27 2.09669 -0.00124 0.00000 -0.00914 -0.00999 2.08670 A28 1.40429 0.00043 0.00000 -0.14371 -0.14184 1.26245 A29 2.04404 0.00063 0.00000 -0.01818 -0.01131 2.03272 A30 1.63499 0.00613 0.00000 0.13828 0.13975 1.77474 A31 1.32957 0.00708 0.00000 -0.03685 -0.04047 1.28909 A32 1.93978 -0.00074 0.00000 0.02699 0.02812 1.96791 A33 1.84329 -0.00126 0.00000 -0.04592 -0.04640 1.79689 A34 1.99922 0.00068 0.00000 0.08564 0.08581 2.08503 A35 1.86310 -0.00134 0.00000 -0.05052 -0.05150 1.81160 A36 2.26171 -0.00094 0.00000 -0.00215 -0.00270 2.25902 D1 -0.00855 0.00017 0.00000 0.00230 0.00161 -0.00694 D2 -3.09747 0.00080 0.00000 0.04687 0.04548 -3.05199 D3 3.07604 -0.00044 0.00000 -0.04609 -0.04693 3.02911 D4 -0.01288 0.00019 0.00000 -0.00152 -0.00306 -0.01594 D5 -0.02533 -0.00052 0.00000 -0.02737 -0.02700 -0.05233 D6 3.13773 -0.00014 0.00000 -0.00618 -0.00631 3.13141 D7 -3.11761 0.00022 0.00000 0.01514 0.01646 -3.10115 D8 0.04544 0.00061 0.00000 0.03633 0.03715 0.08260 D9 1.56505 0.00156 0.00000 -0.16936 -0.16998 1.39507 D10 -0.24647 -0.00119 0.00000 -0.14565 -0.14683 -0.39330 D11 -2.13576 -0.00561 0.00000 -0.19543 -0.19483 -2.33059 D12 -1.63174 0.00088 0.00000 -0.21674 -0.21804 -1.84978 D13 2.83993 -0.00187 0.00000 -0.19303 -0.19488 2.64505 D14 0.95064 -0.00629 0.00000 -0.24281 -0.24289 0.70775 D15 0.03717 0.00029 0.00000 0.02419 0.02474 0.06191 D16 -3.13120 0.00010 0.00000 0.00546 0.00580 -3.12539 D17 3.13139 -0.00044 0.00000 -0.01639 -0.01596 3.11543 D18 -0.03698 -0.00064 0.00000 -0.03512 -0.03489 -0.07187 D19 -1.24638 0.00025 0.00000 0.28269 0.28312 -0.96326 D20 0.19638 0.00038 0.00000 0.10181 0.09997 0.29635 D21 1.90590 0.00695 0.00000 0.25196 0.25062 2.15652 D22 1.94638 0.00094 0.00000 0.32633 0.32647 2.27285 D23 -2.89405 0.00107 0.00000 0.14545 0.14332 -2.75073 D24 -1.18453 0.00765 0.00000 0.29560 0.29397 -0.89056 D25 -0.03170 -0.00043 0.00000 -0.02604 -0.02619 -0.05788 D26 3.10577 -0.00037 0.00000 -0.02755 -0.02781 3.07796 D27 3.13710 -0.00023 0.00000 -0.00661 -0.00627 3.13083 D28 -0.00862 -0.00016 0.00000 -0.00812 -0.00789 -0.01651 D29 -0.00266 0.00006 0.00000 0.00073 0.00048 -0.00218 D30 3.13704 0.00001 0.00000 -0.00270 -0.00265 3.13439 D31 -3.14016 -0.00001 0.00000 0.00217 0.00200 -3.13816 D32 -0.00045 -0.00005 0.00000 -0.00127 -0.00113 -0.00158 D33 0.03144 0.00043 0.00000 0.02638 0.02662 0.05806 D34 -3.13184 0.00005 0.00000 0.00468 0.00514 -3.12669 D35 -3.10825 0.00048 0.00000 0.02986 0.02985 -3.07841 D36 0.01166 0.00009 0.00000 0.00816 0.00836 0.02002 D37 0.22986 0.00209 0.00000 0.12898 0.12847 0.35833 D38 -1.71302 -0.00098 0.00000 0.05146 0.05175 -1.66128 D39 2.04237 0.00252 0.00000 0.07580 0.07606 2.11844 D40 -1.90411 0.00192 0.00000 0.11494 0.11412 -1.78999 D41 2.43619 -0.00115 0.00000 0.03742 0.03740 2.47359 D42 -0.09160 0.00235 0.00000 0.06176 0.06172 -0.02988 D43 2.33861 0.00194 0.00000 0.13076 0.13039 2.46900 D44 0.39572 -0.00114 0.00000 0.05324 0.05367 0.44940 D45 -2.13206 0.00237 0.00000 0.07758 0.07799 -2.05407 D46 -0.22457 -0.00191 0.00000 -0.12189 -0.12121 -0.34577 D47 1.64670 0.00004 0.00000 -0.11681 -0.11809 1.52861 D48 -2.01246 -0.00261 0.00000 -0.07321 -0.07416 -2.08662 D49 1.90888 -0.00126 0.00000 -0.09513 -0.08974 1.81914 D50 -2.50304 0.00069 0.00000 -0.09005 -0.08663 -2.58966 D51 0.12099 -0.00196 0.00000 -0.04644 -0.04269 0.07829 D52 -2.33414 -0.00158 0.00000 -0.13322 -0.13472 -2.46886 D53 -0.46288 0.00038 0.00000 -0.12814 -0.13160 -0.59448 D54 2.16114 -0.00228 0.00000 -0.08454 -0.08767 2.07348 Item Value Threshold Converged? Maximum Force 0.035220 0.000450 NO RMS Force 0.005229 0.000300 NO Maximum Displacement 0.383951 0.001800 NO RMS Displacement 0.114586 0.001200 NO Predicted change in Energy=-1.324747D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.762991 -0.586918 -0.195892 2 6 0 0.867174 0.827354 -0.204368 3 6 0 2.162333 1.426187 0.030349 4 6 0 3.289515 0.673958 0.187273 5 6 0 3.189927 -0.749480 0.190850 6 6 0 1.969561 -1.344347 0.040062 7 6 0 -0.430191 -1.363334 -0.277767 8 6 0 -0.214919 1.714604 -0.315463 9 1 0 2.217998 2.515750 0.035111 10 1 0 4.267624 1.137535 0.304985 11 1 0 4.095271 -1.343118 0.309854 12 1 0 1.887070 -2.432453 0.056172 13 1 0 -0.914797 -1.540842 -1.230675 14 1 0 -0.932697 1.690480 -1.117765 15 16 0 -2.205330 -0.219267 0.360046 16 8 0 -2.536075 -0.433953 1.724295 17 8 0 -3.043246 -0.261177 -0.791892 18 1 0 -0.369996 2.463063 0.446224 19 1 0 -0.494940 -2.174294 0.446680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418129 0.000000 3 C 2.462099 1.446074 0.000000 4 C 2.849552 2.458588 1.364190 0.000000 5 C 2.462927 2.835099 2.411480 1.426922 0.000000 6 C 1.444017 2.447711 2.777249 2.416093 1.365978 7 C 1.425907 2.547088 3.820673 4.266502 3.701577 8 C 2.503519 1.403738 2.419524 3.690088 4.233324 9 H 3.434669 2.175491 1.090994 2.136235 3.410370 10 H 3.937901 3.452349 2.142661 1.088787 2.176070 11 H 3.454230 3.923772 3.388720 2.175514 1.089135 12 H 2.175566 3.425552 3.868532 3.410840 2.132598 13 H 2.189913 3.136411 4.456699 4.959048 4.415398 14 H 2.985255 2.195180 3.311680 4.534702 4.966075 15 S 3.042230 3.294580 4.678963 5.569652 5.423887 16 O 3.820256 4.110078 5.329598 6.125962 5.936169 17 O 3.866363 4.101398 5.533654 6.475887 6.329033 18 H 3.316377 2.151605 2.767807 4.081664 4.801948 19 H 2.124866 3.359927 4.494207 4.743620 3.959013 6 7 8 9 10 6 C 0.000000 7 C 2.420782 0.000000 8 C 3.775650 3.085688 0.000000 9 H 3.868086 4.707239 2.585309 0.000000 10 H 3.392788 5.353822 4.561925 2.484607 0.000000 11 H 2.142762 4.563498 5.321505 4.300057 2.486638 12 H 1.091347 2.573757 4.664177 4.959301 4.298111 13 H 3.157990 1.083690 3.453313 5.279447 6.032366 14 H 4.355897 3.206851 1.076790 3.455008 5.419715 15 S 4.335656 2.206086 2.856205 5.210733 6.613855 16 O 4.895530 3.050696 3.763599 5.844254 7.125611 17 O 5.195540 2.882209 3.482834 6.006326 7.523852 18 H 4.487190 3.894754 1.079077 2.620974 4.825401 19 H 2.632094 1.089345 3.972758 5.433777 5.802612 11 12 13 14 15 11 H 0.000000 12 H 2.475310 0.000000 13 H 5.245293 3.209579 0.000000 14 H 6.043284 5.131061 3.233344 0.000000 15 S 6.400245 4.662431 2.437710 2.729589 0.000000 16 O 6.841196 5.132333 3.547618 3.893757 1.420090 17 O 7.303620 5.453592 2.521977 2.893022 1.425069 18 H 5.868920 5.404865 4.374935 1.832915 3.251272 19 H 4.666863 2.427573 1.841483 4.192327 2.599052 16 17 18 19 16 O 0.000000 17 O 2.572600 0.000000 18 H 3.836413 4.012565 0.000000 19 H 2.971080 3.418764 4.639041 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 0.735764 -0.565009 -0.317907 2 6 0 0.955558 0.831079 -0.200783 3 6 0 2.284393 1.296013 0.129617 4 6 0 3.338695 0.440208 0.260228 5 6 0 3.122931 -0.964966 0.137594 6 6 0 1.865382 -1.439291 -0.106296 7 6 0 -0.512455 -1.227630 -0.507890 8 6 0 -0.044719 1.813309 -0.272551 9 1 0 2.428757 2.372722 0.230238 10 1 0 4.345657 0.807526 0.451434 11 1 0 3.970896 -1.641286 0.236403 12 1 0 1.693551 -2.514004 -0.186942 13 1 0 -0.969618 -1.283558 -1.488837 14 1 0 -0.727829 1.917010 -1.098434 15 16 0 -2.213203 0.006384 0.164033 16 8 0 -2.617252 -0.291891 1.492352 17 8 0 -3.002752 0.131668 -1.015687 18 1 0 -0.169814 2.506428 0.544972 19 1 0 -0.673614 -2.087469 0.141246 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2417416 0.5643682 0.5090729 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 329.0006424064 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_guessts_tsberny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999709 -0.023675 -0.002993 0.003623 Ang= -2.77 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) = 0.501414729974E-01 A.U. after 20 cycles NFock= 19 Conv=0.26D-08 -V/T= 1.0015 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 -0.010786947 -0.019261361 -0.006169701 2 6 -0.013810510 0.022602471 -0.005684691 3 6 0.006023368 0.001668250 0.007320389 4 6 -0.001129131 0.005766104 -0.000150384 5 6 -0.001788140 -0.005434334 -0.000048438 6 6 0.004881919 -0.002049046 0.007580291 7 6 -0.006979584 0.017286708 0.007248979 8 6 -0.011465062 -0.028299491 0.009089687 9 1 -0.000176989 0.000057197 -0.000087527 10 1 0.000215843 -0.000174872 -0.000038985 11 1 0.000247268 0.000131400 -0.000212439 12 1 -0.000094154 -0.000042531 -0.000115575 13 1 -0.001024910 0.002990288 -0.000614325 14 1 -0.001309904 -0.003733977 0.002796773 15 16 0.031990278 0.007247428 -0.007686299 16 8 -0.000212471 -0.001234116 0.000841116 17 8 -0.002957732 0.000527184 0.000868175 18 1 0.006247133 0.008983539 -0.008549869 19 1 0.002129725 -0.007030841 -0.006387175 ------------------------------------------------------------------- Cartesian Forces: Max 0.031990278 RMS 0.008774503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019822690 RMS 0.003862678 Search for a saddle point. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05190 -0.00091 0.00454 0.01045 0.01181 Eigenvalues --- 0.01210 0.01346 0.01649 0.01827 0.02288 Eigenvalues --- 0.02377 0.02678 0.02762 0.02951 0.03172 Eigenvalues --- 0.03514 0.03639 0.03936 0.04779 0.05179 Eigenvalues --- 0.05321 0.05748 0.05887 0.06863 0.08784 Eigenvalues --- 0.10909 0.11152 0.11221 0.11357 0.12985 Eigenvalues --- 0.15089 0.15425 0.16374 0.22940 0.25614 Eigenvalues --- 0.25696 0.26198 0.26489 0.27014 0.27130 Eigenvalues --- 0.27782 0.28131 0.38832 0.39156 0.46710 Eigenvalues --- 0.49523 0.51367 0.52454 0.53424 0.53991 Eigenvalues --- 0.68197 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 D12 1 -0.63196 -0.46910 -0.26777 -0.25379 0.18696 D9 A28 A31 D13 D53 1 0.17089 0.15676 0.15109 0.10843 0.10632 RFO step: Lambda0=2.558670605D-03 Lambda=-2.92796137D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.597 Iteration 1 RMS(Cart)= 0.08049869 RMS(Int)= 0.00645050 Iteration 2 RMS(Cart)= 0.00603242 RMS(Int)= 0.00087930 Iteration 3 RMS(Cart)= 0.00007650 RMS(Int)= 0.00087596 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00087596 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67988 0.01294 0.00000 0.03237 0.03183 2.71171 R2 2.72880 0.00489 0.00000 0.01951 0.01945 2.74825 R3 2.69457 -0.01044 0.00000 -0.04697 -0.04741 2.64716 R4 2.73268 0.00570 0.00000 0.02481 0.02475 2.75744 R5 2.65268 -0.01347 0.00000 -0.04333 -0.04335 2.60933 R6 2.57795 -0.00082 0.00000 -0.01500 -0.01495 2.56299 R7 2.06168 0.00005 0.00000 -0.00014 -0.00014 2.06154 R8 2.69649 0.00614 0.00000 0.02297 0.02310 2.71959 R9 2.05751 0.00012 0.00000 0.00034 0.00034 2.05785 R10 2.58132 -0.00068 0.00000 -0.01416 -0.01408 2.56725 R11 2.05817 0.00011 0.00000 0.00037 0.00037 2.05854 R12 2.06235 0.00005 0.00000 -0.00006 -0.00006 2.06228 R13 2.04788 0.00051 0.00000 0.00277 0.00277 2.05065 R14 4.16890 -0.01455 0.00000 0.01210 0.01173 4.18063 R15 2.05856 0.00086 0.00000 0.00433 0.00433 2.06289 R16 2.03484 -0.00113 0.00000 0.00791 0.00791 2.04274 R17 5.39745 -0.01982 0.00000 -0.21308 -0.21233 5.18511 R18 2.03916 -0.00070 0.00000 0.00968 0.00968 2.04884 R19 2.68358 0.00104 0.00000 0.00274 0.00274 2.68632 R20 2.69299 0.00102 0.00000 0.00560 0.00560 2.69859 A1 2.05183 -0.00060 0.00000 -0.00114 -0.00102 2.05081 A2 2.21950 -0.00219 0.00000 -0.02844 -0.02997 2.18954 A3 2.00751 0.00273 0.00000 0.02754 0.02871 2.03622 A4 2.06896 -0.00159 0.00000 -0.00949 -0.00930 2.05966 A5 2.18240 0.00037 0.00000 -0.00546 -0.00645 2.17595 A6 2.02809 0.00116 0.00000 0.01293 0.01339 2.04147 A7 2.12982 -0.00041 0.00000 0.00190 0.00172 2.13155 A8 2.04876 -0.00001 0.00000 -0.00790 -0.00783 2.04093 A9 2.10369 0.00042 0.00000 0.00594 0.00604 2.10973 A10 2.08597 0.00163 0.00000 0.00458 0.00454 2.09051 A11 2.11757 -0.00056 0.00000 0.00547 0.00549 2.12306 A12 2.07963 -0.00107 0.00000 -0.01003 -0.01002 2.06962 A13 2.09036 0.00161 0.00000 0.00391 0.00391 2.09427 A14 2.07828 -0.00104 0.00000 -0.00949 -0.00949 2.06879 A15 2.11453 -0.00057 0.00000 0.00558 0.00558 2.12011 A16 2.13661 -0.00066 0.00000 -0.00066 -0.00091 2.13571 A17 2.05130 0.00021 0.00000 -0.00740 -0.00730 2.04400 A18 2.09450 0.00044 0.00000 0.00771 0.00780 2.10230 A19 2.11049 0.00024 0.00000 0.02434 0.02375 2.13424 A20 1.95449 -0.00290 0.00000 -0.04680 -0.04795 1.90653 A21 2.00084 -0.00020 0.00000 0.01024 0.01064 2.01147 A22 1.55014 0.00132 0.00000 -0.02094 -0.02138 1.52876 A23 2.02223 -0.00133 0.00000 -0.02188 -0.02174 2.00049 A24 1.71729 0.00392 0.00000 0.04440 0.04657 1.76386 A25 2.16356 0.00080 0.00000 0.02140 0.02057 2.18414 A26 1.66144 -0.00116 0.00000 0.00889 0.00706 1.66851 A27 2.08670 -0.00097 0.00000 -0.01159 -0.01589 2.07082 A28 1.26245 -0.00088 0.00000 -0.04834 -0.04653 1.21592 A29 2.03272 0.00026 0.00000 -0.00803 -0.00692 2.02581 A30 1.77474 0.00670 0.00000 0.13047 0.13069 1.90543 A31 1.28909 0.00433 0.00000 0.01489 0.01293 1.30202 A32 1.96791 -0.00036 0.00000 0.01644 0.01651 1.98441 A33 1.79689 -0.00074 0.00000 -0.02198 -0.02225 1.77464 A34 2.08503 0.00128 0.00000 0.05064 0.05100 2.13603 A35 1.81160 -0.00166 0.00000 -0.04158 -0.04166 1.76994 A36 2.25902 -0.00067 0.00000 -0.01091 -0.01083 2.24819 D1 -0.00694 0.00046 0.00000 0.01164 0.01217 0.00523 D2 -3.05199 0.00115 0.00000 0.03695 0.03798 -3.01401 D3 3.02911 -0.00011 0.00000 -0.01120 -0.01027 3.01883 D4 -0.01594 0.00058 0.00000 0.01411 0.01553 -0.00041 D5 -0.05233 -0.00058 0.00000 -0.01781 -0.01838 -0.07071 D6 3.13141 -0.00025 0.00000 -0.00812 -0.00849 3.12293 D7 -3.10115 0.00020 0.00000 0.00546 0.00546 -3.09568 D8 0.08260 0.00053 0.00000 0.01514 0.01536 0.09795 D9 1.39507 -0.00243 0.00000 -0.13722 -0.13708 1.25799 D10 -0.39330 -0.00223 0.00000 -0.09066 -0.08811 -0.48141 D11 -2.33059 -0.00517 0.00000 -0.12247 -0.12143 -2.45202 D12 -1.84978 -0.00316 0.00000 -0.16095 -0.16086 -2.01064 D13 2.64505 -0.00296 0.00000 -0.11440 -0.11190 2.53315 D14 0.70775 -0.00589 0.00000 -0.14620 -0.14521 0.56254 D15 0.06191 -0.00008 0.00000 0.00130 0.00111 0.06302 D16 -3.12539 -0.00001 0.00000 -0.00026 -0.00019 -3.12558 D17 3.11543 -0.00073 0.00000 -0.02268 -0.02367 3.09176 D18 -0.07187 -0.00067 0.00000 -0.02423 -0.02497 -0.09684 D19 -0.96326 0.00321 0.00000 0.12083 0.12103 -0.84222 D20 0.29635 0.00126 0.00000 0.06570 0.06613 0.36248 D21 2.15652 0.00819 0.00000 0.22203 0.22079 2.37731 D22 2.27285 0.00402 0.00000 0.14670 0.14771 2.42056 D23 -2.75073 0.00207 0.00000 0.09156 0.09281 -2.65792 D24 -0.89056 0.00900 0.00000 0.24790 0.24747 -0.64309 D25 -0.05788 -0.00032 0.00000 -0.00935 -0.00956 -0.06744 D26 3.07796 -0.00012 0.00000 -0.00556 -0.00547 3.07249 D27 3.13083 -0.00037 0.00000 -0.00738 -0.00785 3.12298 D28 -0.01651 -0.00018 0.00000 -0.00359 -0.00376 -0.02027 D29 -0.00218 0.00011 0.00000 0.00306 0.00327 0.00108 D30 3.13439 0.00010 0.00000 0.00256 0.00277 3.13716 D31 -3.13816 -0.00009 0.00000 -0.00070 -0.00075 -3.13890 D32 -0.00158 -0.00010 0.00000 -0.00120 -0.00125 -0.00283 D33 0.05806 0.00037 0.00000 0.01078 0.01101 0.06907 D34 -3.12669 0.00003 0.00000 0.00051 0.00043 -3.12626 D35 -3.07841 0.00038 0.00000 0.01134 0.01157 -3.06684 D36 0.02002 0.00004 0.00000 0.00106 0.00099 0.02102 D37 0.35833 0.00257 0.00000 0.08767 0.08845 0.44677 D38 -1.66128 -0.00028 0.00000 0.02953 0.02995 -1.63133 D39 2.11844 0.00178 0.00000 0.05192 0.05233 2.17076 D40 -1.78999 0.00238 0.00000 0.08175 0.08179 -1.70819 D41 2.47359 -0.00047 0.00000 0.02361 0.02330 2.49689 D42 -0.02988 0.00158 0.00000 0.04600 0.04567 0.01579 D43 2.46900 0.00333 0.00000 0.10495 0.10546 2.57446 D44 0.44940 0.00048 0.00000 0.04680 0.04696 0.49636 D45 -2.05407 0.00254 0.00000 0.06919 0.06934 -1.98474 D46 -0.34577 -0.00256 0.00000 -0.08171 -0.08219 -0.42796 D47 1.52861 -0.00097 0.00000 -0.06164 -0.06112 1.46748 D48 -2.08662 -0.00305 0.00000 -0.07184 -0.07143 -2.15805 D49 1.81914 -0.00125 0.00000 -0.05691 -0.05700 1.76214 D50 -2.58966 0.00034 0.00000 -0.03684 -0.03594 -2.62560 D51 0.07829 -0.00174 0.00000 -0.04704 -0.04624 0.03205 D52 -2.46886 -0.00276 0.00000 -0.10279 -0.10523 -2.57409 D53 -0.59448 -0.00117 0.00000 -0.08272 -0.08417 -0.67865 D54 2.07348 -0.00326 0.00000 -0.09292 -0.09447 1.97901 Item Value Threshold Converged? Maximum Force 0.019823 0.000450 NO RMS Force 0.003863 0.000300 NO Maximum Displacement 0.316860 0.001800 NO RMS Displacement 0.083390 0.001200 NO Predicted change in Energy=-1.817003D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.757277 -0.620130 -0.241293 2 6 0 0.840753 0.812411 -0.244520 3 6 0 2.134734 1.424074 0.039499 4 6 0 3.255561 0.684764 0.230964 5 6 0 3.171511 -0.751906 0.238384 6 6 0 1.972474 -1.363005 0.052728 7 6 0 -0.423411 -1.365451 -0.354252 8 6 0 -0.241431 1.662069 -0.360981 9 1 0 2.174904 2.514223 0.047717 10 1 0 4.228665 1.150450 0.379471 11 1 0 4.084964 -1.325798 0.389708 12 1 0 1.897745 -2.451600 0.071172 13 1 0 -0.973639 -1.441854 -1.286442 14 1 0 -1.023363 1.575695 -1.102348 15 16 0 -2.113582 -0.177944 0.437822 16 8 0 -2.396809 -0.430427 1.807787 17 8 0 -3.008770 -0.171399 -0.674772 18 1 0 -0.294182 2.528652 0.288430 19 1 0 -0.476128 -2.253074 0.279005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434975 0.000000 3 C 2.480927 1.459172 0.000000 4 C 2.857831 2.464483 1.356278 0.000000 5 C 2.464950 2.848283 2.418543 1.439146 0.000000 6 C 1.454309 2.470138 2.791829 2.423105 1.358528 7 C 1.400817 2.520563 3.805338 4.252140 3.694742 8 C 2.494028 1.380798 2.421402 3.678923 4.223114 9 H 3.452153 2.182092 1.090920 2.132679 3.420114 10 H 3.945990 3.461442 2.138924 1.088967 2.180926 11 H 3.459716 3.936888 3.389371 2.180704 1.089333 12 H 2.180042 3.445382 3.883042 3.421400 2.130587 13 H 2.182576 3.075603 4.430987 4.971032 4.470279 14 H 2.955291 2.189384 3.361604 4.569537 4.981191 15 S 2.983045 3.189748 4.557775 5.441944 5.319908 16 O 3.766029 4.029692 5.205852 5.973216 5.794184 17 O 3.817378 3.996478 5.432436 6.387114 6.274291 18 H 3.361697 2.125464 2.679869 4.000488 4.772379 19 H 2.111517 3.377197 4.516125 4.749601 3.944671 6 7 8 9 10 6 C 0.000000 7 C 2.430206 0.000000 8 C 3.771419 3.032992 0.000000 9 H 3.882512 4.686651 2.594586 0.000000 10 H 3.393319 5.339468 4.559800 2.487543 0.000000 11 H 2.139522 4.569518 5.311175 4.302447 2.480435 12 H 1.091313 2.597781 4.656726 4.973607 4.301512 13 H 3.237155 1.085157 3.320684 5.229135 6.046427 14 H 4.352608 3.093530 1.080974 3.525961 5.473611 15 S 4.271829 2.212292 2.743844 5.078490 6.480134 16 O 4.800059 3.072944 3.705097 5.715713 6.959609 17 O 5.173198 2.865759 3.334402 5.882605 7.432307 18 H 4.509798 3.948896 1.084197 2.480834 4.729046 19 H 2.615163 1.091636 3.974042 5.459724 5.807680 11 12 13 14 15 11 H 0.000000 12 H 2.480489 0.000000 13 H 5.330330 3.332799 0.000000 14 H 6.061345 5.111665 3.023568 0.000000 15 S 6.304115 4.625439 2.422814 2.576034 0.000000 16 O 6.695224 5.054123 3.552837 3.792066 1.421538 17 O 7.265454 5.461652 2.475875 2.678992 1.428031 18 H 5.834721 5.445609 4.325136 1.836872 3.264689 19 H 4.655713 2.391209 1.831999 4.106954 2.648140 16 17 18 19 16 O 0.000000 17 O 2.569960 0.000000 18 H 3.935179 3.948041 0.000000 19 H 3.057487 3.414284 4.785196 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 0.717609 -0.584319 -0.393342 2 6 0 0.900946 0.831565 -0.249070 3 6 0 2.218847 1.314811 0.149421 4 6 0 3.274489 0.479105 0.312837 5 6 0 3.090085 -0.941241 0.172295 6 6 0 1.861958 -1.440546 -0.124350 7 6 0 -0.505200 -1.225266 -0.630435 8 6 0 -0.112199 1.766628 -0.325208 9 1 0 2.334568 2.392983 0.268833 10 1 0 4.269196 0.854500 0.548392 11 1 0 3.952646 -1.593451 0.303665 12 1 0 1.710594 -2.517196 -0.218563 13 1 0 -1.012668 -1.169601 -1.588007 14 1 0 -0.860650 1.811085 -1.103892 15 16 0 -2.145427 0.002041 0.204795 16 8 0 -2.512958 -0.360598 1.529250 17 8 0 -2.981882 0.183212 -0.938355 18 1 0 -0.136359 2.567522 0.405182 19 1 0 -0.650992 -2.163830 -0.092374 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2082583 0.5838769 0.5270811 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 330.4225923334 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_guessts_tsberny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 -0.007738 -0.003166 -0.004110 Ang= -1.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.335176978018E-01 A.U. after 18 cycles NFock= 17 Conv=0.54D-08 -V/T= 1.0010 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 -0.002260489 -0.008662290 -0.003509438 2 6 -0.004275252 0.011087464 -0.003704913 3 6 0.001476325 0.000907608 0.005305102 4 6 0.000169596 0.001434649 0.000272029 5 6 -0.000122011 -0.001628541 -0.000038492 6 6 0.001033555 -0.000991452 0.005888357 7 6 -0.003879070 0.005381809 0.004605581 8 6 -0.010228709 -0.014965812 0.006650687 9 1 -0.000067879 -0.000005712 -0.000226275 10 1 0.000143088 -0.000214368 0.000117054 11 1 0.000133790 0.000209053 0.000040079 12 1 -0.000154701 0.000032649 0.000025223 13 1 -0.001945707 0.003892593 -0.000039007 14 1 -0.000129538 -0.002427367 0.003578451 15 16 0.019845880 0.005267426 -0.004740291 16 8 0.000646356 -0.000664077 0.000165547 17 8 -0.002418981 0.001152874 0.001639821 18 1 0.001727190 0.005671512 -0.009310670 19 1 0.000306555 -0.005478020 -0.006718844 ------------------------------------------------------------------- Cartesian Forces: Max 0.019845880 RMS 0.005040097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013370045 RMS 0.002511951 Search for a saddle point. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05168 0.00218 0.00499 0.01115 0.01209 Eigenvalues --- 0.01236 0.01348 0.01825 0.01865 0.02293 Eigenvalues --- 0.02379 0.02677 0.02761 0.02956 0.03212 Eigenvalues --- 0.03517 0.03640 0.03910 0.04770 0.05284 Eigenvalues --- 0.05335 0.05754 0.05897 0.06875 0.08773 Eigenvalues --- 0.10909 0.11146 0.11202 0.11381 0.12617 Eigenvalues --- 0.15079 0.15418 0.16305 0.23048 0.25617 Eigenvalues --- 0.25696 0.26194 0.26495 0.27037 0.27142 Eigenvalues --- 0.27784 0.28130 0.38480 0.39207 0.46670 Eigenvalues --- 0.49523 0.51371 0.52373 0.53435 0.53983 Eigenvalues --- 0.68185 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 D12 1 0.63993 0.46990 0.26422 0.25268 -0.18596 D9 A31 A28 D53 D13 1 -0.17293 -0.15429 -0.14946 -0.10877 -0.10725 RFO step: Lambda0=7.971737999D-04 Lambda=-1.96473206D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.756 Iteration 1 RMS(Cart)= 0.08891801 RMS(Int)= 0.00594296 Iteration 2 RMS(Cart)= 0.00739324 RMS(Int)= 0.00100669 Iteration 3 RMS(Cart)= 0.00002299 RMS(Int)= 0.00100650 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00100650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71171 0.00744 0.00000 0.02974 0.02904 2.74075 R2 2.74825 0.00209 0.00000 0.01066 0.01059 2.75883 R3 2.64716 -0.00222 0.00000 -0.02751 -0.02765 2.61951 R4 2.75744 0.00255 0.00000 0.01483 0.01467 2.77211 R5 2.60933 -0.00357 0.00000 -0.02066 -0.02100 2.58833 R6 2.56299 0.00079 0.00000 -0.00458 -0.00453 2.55846 R7 2.06154 -0.00001 0.00000 -0.00025 -0.00025 2.06129 R8 2.71959 0.00215 0.00000 0.01315 0.01340 2.73299 R9 2.05785 0.00005 0.00000 0.00029 0.00029 2.05814 R10 2.56725 0.00038 0.00000 -0.00539 -0.00519 2.56205 R11 2.05854 0.00001 0.00000 0.00006 0.00006 2.05860 R12 2.06228 -0.00002 0.00000 -0.00031 -0.00031 2.06197 R13 2.05065 0.00075 0.00000 0.00268 0.00268 2.05333 R14 4.18063 -0.00723 0.00000 0.03945 0.03885 4.21947 R15 2.06289 0.00054 0.00000 0.00063 0.00063 2.06352 R16 2.04274 -0.00217 0.00000 -0.00361 -0.00361 2.03913 R17 5.18511 -0.01337 0.00000 -0.23478 -0.23377 4.95135 R18 2.04884 -0.00113 0.00000 0.00442 0.00442 2.05325 R19 2.68632 0.00015 0.00000 0.00184 0.00184 2.68816 R20 2.69859 0.00024 0.00000 0.00456 0.00456 2.70315 A1 2.05081 -0.00005 0.00000 0.00236 0.00232 2.05312 A2 2.18954 -0.00122 0.00000 -0.02398 -0.02580 2.16374 A3 2.03622 0.00121 0.00000 0.02024 0.02202 2.05824 A4 2.05966 -0.00120 0.00000 -0.00968 -0.00913 2.05053 A5 2.17595 0.00035 0.00000 -0.00313 -0.00499 2.17096 A6 2.04147 0.00078 0.00000 0.01085 0.01188 2.05335 A7 2.13155 -0.00013 0.00000 0.00205 0.00167 2.13322 A8 2.04093 -0.00006 0.00000 -0.00375 -0.00358 2.03735 A9 2.10973 0.00019 0.00000 0.00192 0.00214 2.11187 A10 2.09051 0.00093 0.00000 0.00450 0.00445 2.09495 A11 2.12306 -0.00020 0.00000 0.00247 0.00249 2.12555 A12 2.06962 -0.00074 0.00000 -0.00696 -0.00694 2.06268 A13 2.09427 0.00079 0.00000 0.00256 0.00267 2.09694 A14 2.06879 -0.00065 0.00000 -0.00614 -0.00619 2.06260 A15 2.12011 -0.00014 0.00000 0.00359 0.00353 2.12364 A16 2.13571 -0.00036 0.00000 -0.00178 -0.00208 2.13363 A17 2.04400 0.00002 0.00000 -0.00379 -0.00364 2.04036 A18 2.10230 0.00033 0.00000 0.00550 0.00563 2.10793 A19 2.13424 0.00064 0.00000 0.02265 0.02119 2.15543 A20 1.90653 -0.00389 0.00000 -0.07678 -0.07778 1.82875 A21 2.01147 0.00067 0.00000 0.02472 0.02526 2.03673 A22 1.52876 0.00092 0.00000 -0.01571 -0.01666 1.51210 A23 2.00049 -0.00140 0.00000 -0.02367 -0.02374 1.97674 A24 1.76386 0.00325 0.00000 0.04999 0.05326 1.81713 A25 2.18414 0.00088 0.00000 0.03023 0.02949 2.21363 A26 1.66851 -0.00171 0.00000 -0.00328 -0.00605 1.66246 A27 2.07082 -0.00021 0.00000 -0.01018 -0.01156 2.05926 A28 1.21592 0.00014 0.00000 -0.00908 -0.00671 1.20921 A29 2.02581 -0.00084 0.00000 -0.02544 -0.02599 1.99982 A30 1.90543 0.00433 0.00000 0.09357 0.09400 1.99943 A31 1.30202 0.00420 0.00000 0.02503 0.02197 1.32399 A32 1.98441 -0.00039 0.00000 0.01344 0.01351 1.99792 A33 1.77464 -0.00061 0.00000 -0.01042 -0.01007 1.76457 A34 2.13603 0.00100 0.00000 0.04375 0.04437 2.18040 A35 1.76994 -0.00193 0.00000 -0.04421 -0.04433 1.72560 A36 2.24819 -0.00032 0.00000 -0.01260 -0.01270 2.23549 D1 0.00523 0.00039 0.00000 0.01461 0.01551 0.02074 D2 -3.01401 0.00101 0.00000 0.03351 0.03515 -2.97886 D3 3.01883 -0.00009 0.00000 0.00295 0.00410 3.02293 D4 -0.00041 0.00053 0.00000 0.02185 0.02374 0.02333 D5 -0.07071 -0.00032 0.00000 -0.00976 -0.01061 -0.08132 D6 3.12293 -0.00030 0.00000 -0.00854 -0.00895 3.11398 D7 -3.09568 0.00029 0.00000 0.00405 0.00357 -3.09212 D8 0.09795 0.00032 0.00000 0.00527 0.00522 0.10317 D9 1.25799 -0.00344 0.00000 -0.15919 -0.15894 1.09905 D10 -0.48141 -0.00218 0.00000 -0.09594 -0.09237 -0.57378 D11 -2.45202 -0.00406 0.00000 -0.12196 -0.12044 -2.57247 D12 -2.01064 -0.00400 0.00000 -0.17191 -0.17168 -2.18232 D13 2.53315 -0.00274 0.00000 -0.10866 -0.10511 2.42804 D14 0.56254 -0.00462 0.00000 -0.13468 -0.13319 0.42935 D15 0.06302 -0.00026 0.00000 -0.01145 -0.01183 0.05119 D16 -3.12558 -0.00006 0.00000 -0.00597 -0.00592 -3.13150 D17 3.09176 -0.00085 0.00000 -0.02974 -0.03120 3.06056 D18 -0.09684 -0.00065 0.00000 -0.02426 -0.02529 -0.12213 D19 -0.84222 0.00296 0.00000 0.09482 0.09531 -0.74692 D20 0.36248 0.00177 0.00000 0.07628 0.07700 0.43948 D21 2.37731 0.00576 0.00000 0.18245 0.18157 2.55889 D22 2.42056 0.00371 0.00000 0.11484 0.11632 2.53688 D23 -2.65792 0.00251 0.00000 0.09630 0.09801 -2.55991 D24 -0.64309 0.00650 0.00000 0.20247 0.20259 -0.44050 D25 -0.06744 -0.00005 0.00000 0.00200 0.00181 -0.06563 D26 3.07249 0.00012 0.00000 0.00648 0.00668 3.07918 D27 3.12298 -0.00024 0.00000 -0.00354 -0.00420 3.11878 D28 -0.02027 -0.00007 0.00000 0.00094 0.00067 -0.01960 D29 0.00108 0.00007 0.00000 0.00312 0.00350 0.00458 D30 3.13716 0.00014 0.00000 0.00476 0.00501 -3.14102 D31 -3.13890 -0.00009 0.00000 -0.00124 -0.00121 -3.14011 D32 -0.00283 -0.00002 0.00000 0.00040 0.00030 -0.00252 D33 0.06907 0.00013 0.00000 0.00084 0.00102 0.07009 D34 -3.12626 0.00009 0.00000 -0.00069 -0.00098 -3.12724 D35 -3.06684 0.00006 0.00000 -0.00082 -0.00051 -3.06735 D36 0.02102 0.00002 0.00000 -0.00235 -0.00251 0.01851 D37 0.44677 0.00285 0.00000 0.09901 0.10032 0.54709 D38 -1.63133 0.00027 0.00000 0.04335 0.04424 -1.58709 D39 2.17076 0.00167 0.00000 0.05931 0.05997 2.23073 D40 -1.70819 0.00250 0.00000 0.09465 0.09461 -1.61359 D41 2.49689 -0.00008 0.00000 0.03899 0.03853 2.53542 D42 0.01579 0.00133 0.00000 0.05494 0.05425 0.07005 D43 2.57446 0.00361 0.00000 0.11970 0.12033 2.69479 D44 0.49636 0.00103 0.00000 0.06404 0.06425 0.56061 D45 -1.98474 0.00243 0.00000 0.08000 0.07998 -1.90476 D46 -0.42796 -0.00294 0.00000 -0.09434 -0.09513 -0.52309 D47 1.46748 -0.00106 0.00000 -0.06733 -0.06742 1.40007 D48 -2.15805 -0.00345 0.00000 -0.09831 -0.09822 -2.25627 D49 1.76214 -0.00136 0.00000 -0.05924 -0.05983 1.70231 D50 -2.62560 0.00053 0.00000 -0.03223 -0.03212 -2.65772 D51 0.03205 -0.00187 0.00000 -0.06321 -0.06292 -0.03087 D52 -2.57409 -0.00337 0.00000 -0.11348 -0.11433 -2.68842 D53 -0.67865 -0.00148 0.00000 -0.08647 -0.08662 -0.76526 D54 1.97901 -0.00388 0.00000 -0.11745 -0.11742 1.86158 Item Value Threshold Converged? Maximum Force 0.013370 0.000450 NO RMS Force 0.002512 0.000300 NO Maximum Displacement 0.369669 0.001800 NO RMS Displacement 0.091315 0.001200 NO Predicted change in Energy=-1.300464D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755483 -0.654516 -0.286715 2 6 0 0.814520 0.794623 -0.284758 3 6 0 2.100483 1.419407 0.043642 4 6 0 3.217301 0.691515 0.280031 5 6 0 3.150437 -0.753117 0.293137 6 6 0 1.971586 -1.382264 0.063735 7 6 0 -0.414086 -1.381904 -0.443308 8 6 0 -0.276242 1.613445 -0.410488 9 1 0 2.128526 2.509812 0.051021 10 1 0 4.180862 1.163558 0.466863 11 1 0 4.067164 -1.308776 0.486971 12 1 0 1.906664 -2.471283 0.084384 13 1 0 -1.024782 -1.349423 -1.341441 14 1 0 -1.102257 1.490220 -1.093784 15 16 0 -1.995056 -0.132402 0.518401 16 8 0 -2.208804 -0.410831 1.896924 17 8 0 -2.966956 -0.063798 -0.528917 18 1 0 -0.265336 2.562173 0.118998 19 1 0 -0.472235 -2.336688 0.083385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450342 0.000000 3 C 2.493856 1.466936 0.000000 4 C 2.862437 2.470420 1.353880 0.000000 5 C 2.466121 2.861112 2.425801 1.446237 0.000000 6 C 1.459911 2.489796 2.804707 2.428816 1.355780 7 C 1.386184 2.504373 3.795724 4.243731 3.693717 8 C 2.494679 1.369687 2.427490 3.678535 4.223486 9 H 3.465874 2.186603 1.090790 2.131685 3.427773 10 H 3.950506 3.468905 2.138353 1.089119 2.183025 11 H 3.463218 3.949626 3.392250 2.183176 1.089367 12 H 2.182562 3.463407 3.895729 3.429189 2.131348 13 H 2.182816 3.016048 4.399109 4.978942 4.523259 14 H 2.949992 2.193722 3.399455 4.602595 5.004149 15 S 2.913122 3.065642 4.405332 5.282455 5.187690 16 O 3.689805 3.918335 5.035314 5.768200 5.604530 17 O 3.776793 3.885366 5.310995 6.282511 6.210751 18 H 3.399083 2.110294 2.628439 3.956521 4.763295 19 H 2.115176 3.405346 4.552880 4.777171 3.959223 6 7 8 9 10 6 C 0.000000 7 C 2.438959 0.000000 8 C 3.775168 2.998699 0.000000 9 H 3.895260 4.674900 2.607561 0.000000 10 H 3.394793 5.331166 4.564858 2.489459 0.000000 11 H 2.139153 4.577376 5.311308 4.304647 2.475029 12 H 1.091148 2.617457 4.657788 4.986146 4.304688 13 H 3.309655 1.086576 3.194616 5.174553 6.056713 14 H 4.363431 3.024202 1.079063 3.576046 5.518485 15 S 4.183674 2.232848 2.620141 4.919723 6.310637 16 O 4.666897 3.104945 3.627209 5.545264 6.734360 17 O 5.145755 2.874349 3.172871 5.737921 7.320471 18 H 4.534916 3.986736 1.086535 2.395400 4.673951 19 H 2.623657 1.091970 3.985709 5.500325 5.835246 11 12 13 14 15 11 H 0.000000 12 H 2.486214 0.000000 13 H 5.410421 3.447451 0.000000 14 H 6.087371 5.112259 2.851476 0.000000 15 S 6.175384 4.569700 2.425198 2.455430 0.000000 16 O 6.494771 4.946498 3.573496 3.712517 1.422511 17 O 7.215321 5.470311 2.466794 2.492219 1.430445 18 H 5.821531 5.482196 4.243846 1.822185 3.226792 19 H 4.671791 2.382703 1.819376 4.053133 2.714241 16 17 18 19 16 O 0.000000 17 O 2.565138 0.000000 18 H 3.972008 3.822861 0.000000 19 H 3.164415 3.429953 4.903358 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 0.700141 -0.603347 -0.470796 2 6 0 0.836127 0.830966 -0.304218 3 6 0 2.132823 1.339146 0.156470 4 6 0 3.194019 0.525030 0.366395 5 6 0 3.049614 -0.905981 0.214875 6 6 0 1.853847 -1.435578 -0.142628 7 6 0 -0.495745 -1.238882 -0.766526 8 6 0 -0.200533 1.721763 -0.392857 9 1 0 2.218480 2.418724 0.286844 10 1 0 4.169196 0.916101 0.653231 11 1 0 3.922926 -1.532715 0.391653 12 1 0 1.729904 -2.514638 -0.246897 13 1 0 -1.051823 -1.073017 -1.685174 14 1 0 -0.991781 1.722559 -1.126549 15 16 0 -2.059955 -0.009669 0.247323 16 8 0 -2.366220 -0.422886 1.573593 17 8 0 -2.965738 0.229626 -0.833634 18 1 0 -0.169178 2.605112 0.239021 19 1 0 -0.634534 -2.240049 -0.353245 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1570000 0.6092285 0.5505409 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 331.9972536465 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_guessts_tsberny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 -0.005643 -0.004745 -0.005933 Ang= -1.08 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) = 0.213110776359E-01 A.U. after 18 cycles NFock= 17 Conv=0.45D-08 -V/T= 1.0006 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 0.002835788 0.000161673 -0.001074699 2 6 0.003190735 0.000503084 -0.001244093 3 6 -0.001023007 -0.000876415 0.002970675 4 6 -0.000488257 -0.001059100 0.000346813 5 6 -0.000296039 0.000928608 -0.000164109 6 6 -0.000847053 0.000664981 0.003627964 7 6 -0.003652796 0.000092823 0.002334465 8 6 -0.007115449 -0.006480491 0.005609181 9 1 -0.000007910 -0.000114923 -0.000322222 10 1 -0.000017906 -0.000158263 0.000125515 11 1 -0.000048053 0.000179969 0.000177337 12 1 -0.000132866 0.000136704 0.000127847 13 1 -0.001546248 0.003976726 0.000569646 14 1 0.000461416 -0.001391348 0.000131341 15 16 0.010857281 0.002190907 -0.002504161 16 8 0.001477210 -0.000049379 -0.000153268 17 8 -0.001907091 0.000977199 0.002142480 18 1 -0.001411812 0.003365474 -0.006933950 19 1 -0.000327943 -0.003048229 -0.005766761 ------------------------------------------------------------------- Cartesian Forces: Max 0.010857281 RMS 0.002831162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007489754 RMS 0.001647564 Search for a saddle point. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05085 0.00343 0.00536 0.01139 0.01209 Eigenvalues --- 0.01322 0.01383 0.01762 0.01847 0.02295 Eigenvalues --- 0.02420 0.02678 0.02760 0.02958 0.03251 Eigenvalues --- 0.03516 0.03643 0.03866 0.04814 0.05341 Eigenvalues --- 0.05348 0.05749 0.05901 0.06881 0.08763 Eigenvalues --- 0.10908 0.11111 0.11176 0.11351 0.12239 Eigenvalues --- 0.15071 0.15416 0.16252 0.23050 0.25617 Eigenvalues --- 0.25696 0.26188 0.26496 0.27039 0.27122 Eigenvalues --- 0.27783 0.28130 0.38076 0.39366 0.46542 Eigenvalues --- 0.49523 0.51375 0.52299 0.53443 0.53980 Eigenvalues --- 0.68198 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 D12 1 -0.66220 -0.45974 -0.25921 -0.25090 0.17875 D9 A31 A28 D53 D13 1 0.16793 0.16021 0.14105 0.10750 0.10529 RFO step: Lambda0=3.196994852D-04 Lambda=-1.26998876D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.970 Iteration 1 RMS(Cart)= 0.11982543 RMS(Int)= 0.00770300 Iteration 2 RMS(Cart)= 0.01008654 RMS(Int)= 0.00179183 Iteration 3 RMS(Cart)= 0.00004110 RMS(Int)= 0.00179161 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00179161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74075 -0.00006 0.00000 0.01024 0.00891 2.74966 R2 2.75883 -0.00067 0.00000 0.00562 0.00544 2.76427 R3 2.61951 0.00159 0.00000 -0.01191 -0.01186 2.60765 R4 2.77211 -0.00093 0.00000 0.00649 0.00609 2.77820 R5 2.58833 0.00215 0.00000 -0.00181 -0.00257 2.58576 R6 2.55846 -0.00020 0.00000 -0.00389 -0.00373 2.55474 R7 2.06129 -0.00012 0.00000 -0.00037 -0.00037 2.06092 R8 2.73299 -0.00122 0.00000 0.00846 0.00907 2.74206 R9 2.05814 -0.00006 0.00000 0.00040 0.00040 2.05854 R10 2.56205 -0.00049 0.00000 -0.00474 -0.00429 2.55776 R11 2.05860 -0.00010 0.00000 -0.00010 -0.00010 2.05851 R12 2.06197 -0.00013 0.00000 -0.00062 -0.00062 2.06135 R13 2.05333 0.00052 0.00000 0.00174 0.00174 2.05507 R14 4.21947 -0.00407 0.00000 0.03828 0.03730 4.25677 R15 2.06352 -0.00010 0.00000 -0.00324 -0.00324 2.06029 R16 2.03913 -0.00028 0.00000 -0.00009 -0.00009 2.03904 R17 4.95135 -0.00749 0.00000 -0.22534 -0.22364 4.72771 R18 2.05325 -0.00045 0.00000 0.00406 0.00406 2.05731 R19 2.68816 -0.00036 0.00000 0.00095 0.00095 2.68911 R20 2.70315 -0.00023 0.00000 0.00331 0.00331 2.70646 A1 2.05312 0.00025 0.00000 0.00547 0.00544 2.05856 A2 2.16374 -0.00033 0.00000 -0.02483 -0.02855 2.13518 A3 2.05824 0.00002 0.00000 0.01834 0.02201 2.08025 A4 2.05053 -0.00033 0.00000 -0.00445 -0.00332 2.04721 A5 2.17096 0.00001 0.00000 -0.01221 -0.01655 2.15441 A6 2.05335 0.00027 0.00000 0.01607 0.01907 2.07243 A7 2.13322 0.00001 0.00000 -0.00143 -0.00241 2.13081 A8 2.03735 -0.00009 0.00000 -0.00046 -0.00002 2.03733 A9 2.11187 0.00009 0.00000 0.00230 0.00280 2.11467 A10 2.09495 0.00023 0.00000 0.00463 0.00457 2.09952 A11 2.12555 0.00004 0.00000 0.00100 0.00103 2.12658 A12 2.06268 -0.00027 0.00000 -0.00563 -0.00561 2.05707 A13 2.09694 0.00003 0.00000 0.00194 0.00219 2.09913 A14 2.06260 -0.00017 0.00000 -0.00459 -0.00472 2.05788 A15 2.12364 0.00013 0.00000 0.00266 0.00253 2.12617 A16 2.13363 -0.00018 0.00000 -0.00495 -0.00559 2.12804 A17 2.04036 -0.00002 0.00000 -0.00063 -0.00033 2.04003 A18 2.10793 0.00021 0.00000 0.00604 0.00632 2.11425 A19 2.15543 0.00063 0.00000 0.02031 0.01809 2.17352 A20 1.82875 -0.00297 0.00000 -0.10112 -0.10407 1.72468 A21 2.03673 0.00044 0.00000 0.02595 0.02718 2.06391 A22 1.51210 0.00053 0.00000 -0.00830 -0.00956 1.50254 A23 1.97674 -0.00084 0.00000 -0.01833 -0.01880 1.95795 A24 1.81713 0.00220 0.00000 0.05954 0.06494 1.88207 A25 2.21363 0.00038 0.00000 0.03385 0.03313 2.24676 A26 1.66246 -0.00191 0.00000 -0.02842 -0.03418 1.62827 A27 2.05926 0.00060 0.00000 0.00485 0.00613 2.06539 A28 1.20921 0.00179 0.00000 0.07125 0.07373 1.28293 A29 1.99982 -0.00122 0.00000 -0.05151 -0.05502 1.94479 A30 1.99943 0.00190 0.00000 0.04984 0.05188 2.05131 A31 1.32399 0.00243 0.00000 0.01635 0.00995 1.33395 A32 1.99792 0.00015 0.00000 0.02158 0.02346 2.02137 A33 1.76457 -0.00040 0.00000 -0.00091 -0.00040 1.76418 A34 2.18040 0.00058 0.00000 0.02843 0.02974 2.21014 A35 1.72560 -0.00135 0.00000 -0.03172 -0.03148 1.69412 A36 2.23549 -0.00028 0.00000 -0.01787 -0.01876 2.21673 D1 0.02074 0.00017 0.00000 0.01660 0.01788 0.03862 D2 -2.97886 0.00056 0.00000 0.02025 0.02284 -2.95603 D3 3.02293 -0.00037 0.00000 0.00947 0.01073 3.03366 D4 0.02333 0.00002 0.00000 0.01313 0.01569 0.03902 D5 -0.08132 -0.00003 0.00000 0.00061 -0.00065 -0.08197 D6 3.11398 -0.00028 0.00000 -0.00929 -0.00994 3.10404 D7 -3.09212 0.00050 0.00000 0.01078 0.01035 -3.08176 D8 0.10317 0.00025 0.00000 0.00087 0.00107 0.10425 D9 1.09905 -0.00313 0.00000 -0.19926 -0.19872 0.90033 D10 -0.57378 -0.00195 0.00000 -0.12569 -0.11964 -0.69342 D11 -2.57247 -0.00290 0.00000 -0.14458 -0.14202 -2.71449 D12 -2.18232 -0.00365 0.00000 -0.20738 -0.20724 -2.38957 D13 2.42804 -0.00247 0.00000 -0.13381 -0.12817 2.29987 D14 0.42935 -0.00342 0.00000 -0.15269 -0.15055 0.27880 D15 0.05119 -0.00024 0.00000 -0.02533 -0.02572 0.02546 D16 -3.13150 -0.00009 0.00000 -0.01412 -0.01391 3.13778 D17 3.06056 -0.00062 0.00000 -0.03096 -0.03331 3.02725 D18 -0.12213 -0.00046 0.00000 -0.01975 -0.02150 -0.14363 D19 -0.74692 0.00137 0.00000 0.06056 0.06128 -0.68564 D20 0.43948 0.00208 0.00000 0.12196 0.12165 0.56113 D21 2.55889 0.00334 0.00000 0.16519 0.16389 2.72278 D22 2.53688 0.00180 0.00000 0.06576 0.06803 2.60490 D23 -2.55991 0.00251 0.00000 0.12716 0.12840 -2.43151 D24 -0.44050 0.00377 0.00000 0.17038 0.17064 -0.26986 D25 -0.06563 0.00015 0.00000 0.01578 0.01539 -0.05024 D26 3.07918 0.00020 0.00000 0.01839 0.01861 3.09779 D27 3.11878 -0.00001 0.00000 0.00417 0.00313 3.12191 D28 -0.01960 0.00004 0.00000 0.00678 0.00636 -0.01324 D29 0.00458 -0.00001 0.00000 0.00239 0.00290 0.00749 D30 -3.14102 0.00012 0.00000 0.00648 0.00691 -3.13411 D31 -3.14011 -0.00005 0.00000 -0.00012 -0.00019 -3.14029 D32 -0.00252 0.00007 0.00000 0.00397 0.00382 0.00130 D33 0.07009 -0.00006 0.00000 -0.01072 -0.01035 0.05974 D34 -3.12724 0.00019 0.00000 -0.00065 -0.00090 -3.12814 D35 -3.06735 -0.00020 0.00000 -0.01495 -0.01451 -3.08185 D36 0.01851 0.00006 0.00000 -0.00488 -0.00505 0.01345 D37 0.54709 0.00269 0.00000 0.14187 0.14334 0.69043 D38 -1.58709 0.00114 0.00000 0.10466 0.10618 -1.48091 D39 2.23073 0.00179 0.00000 0.11170 0.11227 2.34300 D40 -1.61359 0.00220 0.00000 0.13378 0.13351 -1.48008 D41 2.53542 0.00065 0.00000 0.09657 0.09635 2.63177 D42 0.07005 0.00130 0.00000 0.10360 0.10244 0.17249 D43 2.69479 0.00285 0.00000 0.15216 0.15254 2.84733 D44 0.56061 0.00129 0.00000 0.11495 0.11538 0.67599 D45 -1.90476 0.00194 0.00000 0.12199 0.12147 -1.78329 D46 -0.52309 -0.00284 0.00000 -0.14294 -0.14357 -0.66666 D47 1.40007 -0.00107 0.00000 -0.10631 -0.10745 1.29262 D48 -2.25627 -0.00301 0.00000 -0.15120 -0.15129 -2.40757 D49 1.70231 -0.00196 0.00000 -0.10716 -0.10816 1.59415 D50 -2.65772 -0.00020 0.00000 -0.07052 -0.07205 -2.72976 D51 -0.03087 -0.00214 0.00000 -0.11542 -0.11589 -0.14676 D52 -2.68842 -0.00317 0.00000 -0.15214 -0.15088 -2.83931 D53 -0.76526 -0.00140 0.00000 -0.11550 -0.11476 -0.88003 D54 1.86158 -0.00335 0.00000 -0.16039 -0.15861 1.70297 Item Value Threshold Converged? Maximum Force 0.007490 0.000450 NO RMS Force 0.001648 0.000300 NO Maximum Displacement 0.587670 0.001800 NO RMS Displacement 0.123134 0.001200 NO Predicted change in Energy=-1.011596D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.754646 -0.680568 -0.343974 2 6 0 0.792532 0.773947 -0.331779 3 6 0 2.060401 1.412177 0.051030 4 6 0 3.164190 0.692442 0.353167 5 6 0 3.111152 -0.757552 0.367936 6 6 0 1.958143 -1.401193 0.070808 7 6 0 -0.410164 -1.386767 -0.564544 8 6 0 -0.317118 1.558477 -0.491477 9 1 0 2.079562 2.502599 0.053501 10 1 0 4.112493 1.169689 0.597289 11 1 0 4.021476 -1.298471 0.623527 12 1 0 1.899062 -2.490246 0.089734 13 1 0 -1.081691 -1.221621 -1.403846 14 1 0 -1.156226 1.414150 -1.154304 15 16 0 -1.825540 -0.097645 0.622478 16 8 0 -1.897822 -0.377201 2.015889 17 8 0 -2.922157 0.020519 -0.291117 18 1 0 -0.296816 2.570225 -0.090004 19 1 0 -0.478849 -2.403212 -0.176235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455059 0.000000 3 C 2.498121 1.470161 0.000000 4 C 2.859556 2.469930 1.351908 0.000000 5 C 2.462897 2.865500 2.431508 1.451038 0.000000 6 C 1.462788 2.500392 2.815298 2.432608 1.353510 7 C 1.379910 2.483816 3.783743 4.235718 3.696633 8 C 2.486716 1.368325 2.443014 3.685505 4.225591 9 H 3.470726 2.189321 1.090593 2.131405 3.433895 10 H 3.947729 3.470147 2.137354 1.089330 2.183929 11 H 3.462663 3.953935 3.394286 2.184437 1.089316 12 H 2.184657 3.472324 3.905949 3.435032 2.132789 13 H 2.188196 2.940124 4.350437 4.977774 4.575424 14 H 2.948883 2.209992 3.435043 4.632421 5.024342 15 S 2.816237 2.919689 4.207928 5.059068 4.987103 16 O 3.563226 3.751626 4.767607 5.434404 5.286799 17 O 3.743421 3.790544 5.184560 6.157126 6.118870 18 H 3.426036 2.114651 2.630102 3.962452 4.785191 19 H 2.125359 3.425630 4.588751 4.809893 3.986531 6 7 8 9 10 6 C 0.000000 7 C 2.452093 0.000000 8 C 3.775265 2.947619 0.000000 9 H 3.905718 4.659172 2.632954 0.000000 10 H 3.395267 5.323509 4.577993 2.491017 0.000000 11 H 2.138549 4.588980 5.313077 4.306285 2.469977 12 H 1.090818 2.641641 4.652033 4.996238 4.307205 13 H 3.383407 1.087497 3.024224 5.097764 6.058255 14 H 4.373368 2.957966 1.079013 3.621303 5.557629 15 S 4.039782 2.252587 2.501794 4.725974 6.071821 16 O 4.438510 3.144994 3.540107 5.288081 6.366254 17 O 5.096036 2.892287 3.031779 5.594343 7.183046 18 H 4.569777 3.986956 1.088681 2.381667 4.677165 19 H 2.646508 1.090258 3.977500 5.537619 5.868934 11 12 13 14 15 11 H 0.000000 12 H 2.491968 0.000000 13 H 5.491672 3.567223 0.000000 14 H 6.109631 5.111430 2.648606 0.000000 15 S 5.969052 4.458813 2.433644 2.427027 0.000000 16 O 6.150244 4.753037 3.615758 3.716050 1.423015 17 O 7.126734 5.449141 2.483625 2.409525 1.432196 18 H 5.841538 5.519288 4.089047 1.791041 3.156289 19 H 4.702446 2.394322 1.807375 3.998463 2.786961 16 17 18 19 16 O 0.000000 17 O 2.555331 0.000000 18 H 3.960470 3.665223 0.000000 19 H 3.305088 3.443461 4.977513 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 0.673524 -0.606836 -0.570848 2 6 0 0.763141 0.832593 -0.377949 3 6 0 2.025407 1.363901 0.156623 4 6 0 3.080208 0.565306 0.434647 5 6 0 2.973876 -0.872215 0.268092 6 6 0 1.820325 -1.424230 -0.175291 7 6 0 -0.499084 -1.229578 -0.946790 8 6 0 -0.304511 1.678588 -0.507280 9 1 0 2.083813 2.444221 0.294066 10 1 0 4.027087 0.967654 0.792664 11 1 0 3.845283 -1.479375 0.510200 12 1 0 1.720756 -2.504011 -0.293796 13 1 0 -1.107644 -0.935431 -1.798718 14 1 0 -1.102965 1.651954 -1.232560 15 16 0 -1.941755 -0.031577 0.301264 16 8 0 -2.115430 -0.473133 1.642844 17 8 0 -2.971031 0.243568 -0.655853 18 1 0 -0.274009 2.632875 0.015820 19 1 0 -0.629854 -2.281322 -0.691064 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0829466 0.6459567 0.5873826 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 334.1603661490 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_guessts_tsberny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 -0.004787 -0.009137 -0.007364 Ang= -1.45 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) = 0.117314779566E-01 A.U. after 18 cycles NFock= 17 Conv=0.63D-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 0.004966236 0.001540157 -0.000344941 2 6 0.006316363 -0.001789810 -0.000334182 3 6 -0.004790028 -0.001006469 0.000797948 4 6 0.000561601 -0.003921350 0.000593348 5 6 0.000697408 0.003607336 0.000240193 6 6 -0.003439276 0.001211557 0.000662803 7 6 -0.003062869 -0.000725350 0.002492481 8 6 -0.003220357 -0.000195152 0.005073271 9 1 -0.000091015 -0.000208775 -0.000303084 10 1 -0.000065127 -0.000115612 -0.000021282 11 1 -0.000120468 0.000127103 0.000169551 12 1 -0.000097506 0.000205753 0.000080941 13 1 -0.000079835 0.002910917 0.000297989 14 1 0.001152919 -0.003009938 -0.002313099 15 16 0.002610944 0.000996576 -0.002784785 16 8 0.002708728 0.000331773 0.000306131 17 8 -0.001732730 0.000236724 0.002069612 18 1 -0.001623534 0.000872706 -0.003014162 19 1 -0.000691456 -0.001068145 -0.003668730 ------------------------------------------------------------------- Cartesian Forces: Max 0.006316363 RMS 0.002189131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004101731 RMS 0.001189534 Search for a saddle point. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05013 0.00453 0.00490 0.01142 0.01208 Eigenvalues --- 0.01320 0.01431 0.01707 0.01848 0.02294 Eigenvalues --- 0.02475 0.02679 0.02759 0.02960 0.03246 Eigenvalues --- 0.03528 0.03644 0.03804 0.04831 0.05361 Eigenvalues --- 0.05396 0.05722 0.05886 0.06876 0.08771 Eigenvalues --- 0.10906 0.11023 0.11145 0.11347 0.11814 Eigenvalues --- 0.15067 0.15411 0.16224 0.23063 0.25616 Eigenvalues --- 0.25694 0.26180 0.26497 0.27029 0.27096 Eigenvalues --- 0.27783 0.28131 0.37517 0.39409 0.46317 Eigenvalues --- 0.49523 0.51375 0.52222 0.53440 0.53986 Eigenvalues --- 0.68168 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 D12 1 -0.67561 -0.45317 -0.25887 -0.25278 0.17159 A31 D9 A28 D13 D53 1 0.16508 0.16280 0.13857 0.10543 0.10472 RFO step: Lambda0=1.163723776D-04 Lambda=-7.04354105D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11850255 RMS(Int)= 0.00598018 Iteration 2 RMS(Cart)= 0.00757256 RMS(Int)= 0.00146030 Iteration 3 RMS(Cart)= 0.00001891 RMS(Int)= 0.00146024 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00146024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74966 -0.00278 0.00000 0.00499 0.00404 2.75371 R2 2.76427 -0.00304 0.00000 -0.01301 -0.01311 2.75116 R3 2.60765 0.00201 0.00000 -0.00076 -0.00018 2.60747 R4 2.77820 -0.00410 0.00000 -0.01712 -0.01745 2.76075 R5 2.58576 0.00206 0.00000 0.00780 0.00675 2.59251 R6 2.55474 0.00094 0.00000 0.01103 0.01112 2.56586 R7 2.06092 -0.00021 0.00000 -0.00103 -0.00103 2.05989 R8 2.74206 -0.00355 0.00000 -0.00951 -0.00906 2.73300 R9 2.05854 -0.00011 0.00000 0.00007 0.00007 2.05861 R10 2.55776 0.00052 0.00000 0.00967 0.01002 2.56779 R11 2.05851 -0.00012 0.00000 -0.00009 -0.00009 2.05842 R12 2.06135 -0.00020 0.00000 -0.00110 -0.00110 2.06025 R13 2.05507 0.00026 0.00000 0.00054 0.00054 2.05561 R14 4.25677 -0.00192 0.00000 0.05256 0.05190 4.30868 R15 2.06029 -0.00027 0.00000 -0.00545 -0.00545 2.05484 R16 2.03904 0.00093 0.00000 0.00785 0.00785 2.04689 R17 4.72771 -0.00332 0.00000 -0.15639 -0.15520 4.57250 R18 2.05731 -0.00033 0.00000 -0.00103 -0.00103 2.05628 R19 2.68911 0.00010 0.00000 0.00222 0.00222 2.69133 R20 2.70646 0.00003 0.00000 0.00135 0.00135 2.70781 A1 2.05856 0.00025 0.00000 0.00363 0.00340 2.06196 A2 2.13518 -0.00016 0.00000 -0.02730 -0.02978 2.10541 A3 2.08025 -0.00018 0.00000 0.02190 0.02445 2.10470 A4 2.04721 0.00059 0.00000 0.00506 0.00618 2.05339 A5 2.15441 -0.00041 0.00000 -0.02553 -0.02951 2.12490 A6 2.07243 -0.00024 0.00000 0.02067 0.02336 2.09579 A7 2.13081 -0.00015 0.00000 -0.00640 -0.00723 2.12358 A8 2.03733 -0.00010 0.00000 0.00707 0.00746 2.04479 A9 2.11467 0.00025 0.00000 -0.00047 -0.00005 2.11461 A10 2.09952 -0.00023 0.00000 0.00299 0.00290 2.10242 A11 2.12658 0.00019 0.00000 -0.00479 -0.00475 2.12183 A12 2.05707 0.00004 0.00000 0.00181 0.00185 2.05892 A13 2.09913 -0.00033 0.00000 0.00219 0.00238 2.10151 A14 2.05788 0.00009 0.00000 0.00186 0.00176 2.05964 A15 2.12617 0.00024 0.00000 -0.00405 -0.00415 2.12202 A16 2.12804 -0.00013 0.00000 -0.00597 -0.00641 2.12163 A17 2.04003 -0.00002 0.00000 0.00626 0.00641 2.04643 A18 2.11425 0.00016 0.00000 0.00043 0.00057 2.11482 A19 2.17352 0.00011 0.00000 0.00449 0.00350 2.17702 A20 1.72468 -0.00112 0.00000 -0.08157 -0.08407 1.64062 A21 2.06391 0.00007 0.00000 0.02206 0.02267 2.08658 A22 1.50254 0.00020 0.00000 0.00379 0.00223 1.50477 A23 1.95795 -0.00018 0.00000 -0.00739 -0.00781 1.95014 A24 1.88207 0.00106 0.00000 0.04050 0.04460 1.92667 A25 2.24676 -0.00082 0.00000 -0.01249 -0.01382 2.23295 A26 1.62827 -0.00068 0.00000 -0.03164 -0.03702 1.59125 A27 2.06539 0.00052 0.00000 0.01672 0.01787 2.08326 A28 1.28293 0.00117 0.00000 0.09055 0.09321 1.37614 A29 1.94479 0.00012 0.00000 -0.01755 -0.01849 1.92631 A30 2.05131 -0.00001 0.00000 -0.00900 -0.00665 2.04467 A31 1.33395 0.00042 0.00000 -0.00908 -0.01463 1.31932 A32 2.02137 0.00036 0.00000 0.01314 0.01488 2.03626 A33 1.76418 0.00009 0.00000 0.02339 0.02404 1.78822 A34 2.21014 -0.00051 0.00000 -0.02685 -0.02496 2.18518 A35 1.69412 0.00017 0.00000 0.02813 0.02852 1.72265 A36 2.21673 -0.00019 0.00000 -0.01730 -0.01859 2.19814 D1 0.03862 -0.00011 0.00000 0.00040 0.00127 0.03988 D2 -2.95603 0.00034 0.00000 -0.00311 -0.00113 -2.95716 D3 3.03366 -0.00078 0.00000 -0.01168 -0.01096 3.02270 D4 0.03902 -0.00032 0.00000 -0.01519 -0.01336 0.02566 D5 -0.08197 0.00015 0.00000 0.01611 0.01517 -0.06680 D6 3.10404 -0.00021 0.00000 -0.00235 -0.00292 3.10112 D7 -3.08176 0.00079 0.00000 0.03201 0.03207 -3.04969 D8 0.10425 0.00043 0.00000 0.01356 0.01399 0.11823 D9 0.90033 -0.00137 0.00000 -0.13681 -0.13595 0.76438 D10 -0.69342 -0.00085 0.00000 -0.08578 -0.08099 -0.77441 D11 -2.71449 -0.00142 0.00000 -0.08969 -0.08759 -2.80208 D12 -2.38957 -0.00201 0.00000 -0.15058 -0.15032 -2.53988 D13 2.29987 -0.00149 0.00000 -0.09955 -0.09536 2.20451 D14 0.27880 -0.00206 0.00000 -0.10346 -0.10196 0.17684 D15 0.02546 0.00002 0.00000 -0.01637 -0.01657 0.00889 D16 3.13778 0.00003 0.00000 -0.00850 -0.00828 3.12949 D17 3.02725 -0.00043 0.00000 -0.01701 -0.01880 3.00845 D18 -0.14363 -0.00042 0.00000 -0.00913 -0.01051 -0.15413 D19 -0.68564 0.00020 0.00000 0.03304 0.03354 -0.65210 D20 0.56113 0.00134 0.00000 0.12709 0.12615 0.68727 D21 2.72278 0.00108 0.00000 0.10159 0.10005 2.82283 D22 2.60490 0.00059 0.00000 0.03079 0.03258 2.63749 D23 -2.43151 0.00173 0.00000 0.12485 0.12519 -2.30632 D24 -0.26986 0.00147 0.00000 0.09935 0.09909 -0.17077 D25 -0.05024 0.00007 0.00000 0.01669 0.01628 -0.03396 D26 3.09779 0.00005 0.00000 0.01612 0.01620 3.11399 D27 3.12191 0.00006 0.00000 0.00835 0.00755 3.12946 D28 -0.01324 0.00004 0.00000 0.00778 0.00747 -0.00578 D29 0.00749 -0.00004 0.00000 0.00010 0.00043 0.00791 D30 -3.13411 0.00011 0.00000 0.00559 0.00596 -3.12814 D31 -3.14029 -0.00002 0.00000 0.00062 0.00048 -3.13981 D32 0.00130 0.00013 0.00000 0.00611 0.00601 0.00731 D33 0.05974 -0.00009 0.00000 -0.01669 -0.01631 0.04343 D34 -3.12814 0.00028 0.00000 0.00268 0.00262 -3.12552 D35 -3.08185 -0.00025 0.00000 -0.02240 -0.02204 -3.10390 D36 0.01345 0.00013 0.00000 -0.00303 -0.00311 0.01034 D37 0.69043 0.00136 0.00000 0.12363 0.12448 0.81491 D38 -1.48091 0.00173 0.00000 0.15679 0.15816 -1.32275 D39 2.34300 0.00159 0.00000 0.14609 0.14608 2.48908 D40 -1.48008 0.00124 0.00000 0.12044 0.12038 -1.35970 D41 2.63177 0.00161 0.00000 0.15360 0.15406 2.78583 D42 0.17249 0.00147 0.00000 0.14291 0.14198 0.31447 D43 2.84733 0.00131 0.00000 0.12471 0.12490 2.97223 D44 0.67599 0.00168 0.00000 0.15787 0.15857 0.83457 D45 -1.78329 0.00154 0.00000 0.14718 0.14650 -1.63679 D46 -0.66666 -0.00164 0.00000 -0.13424 -0.13402 -0.80068 D47 1.29262 -0.00091 0.00000 -0.12542 -0.12635 1.16627 D48 -2.40757 -0.00173 0.00000 -0.15133 -0.15100 -2.55856 D49 1.59415 -0.00248 0.00000 -0.15216 -0.15179 1.44236 D50 -2.72976 -0.00175 0.00000 -0.14334 -0.14411 -2.87387 D51 -0.14676 -0.00258 0.00000 -0.16925 -0.16876 -0.31552 D52 -2.83931 -0.00180 0.00000 -0.12930 -0.12855 -2.96786 D53 -0.88003 -0.00108 0.00000 -0.12048 -0.12088 -1.00090 D54 1.70297 -0.00190 0.00000 -0.14639 -0.14553 1.55745 Item Value Threshold Converged? Maximum Force 0.004102 0.000450 NO RMS Force 0.001190 0.000300 NO Maximum Displacement 0.656273 0.001800 NO RMS Displacement 0.120606 0.001200 NO Predicted change in Energy=-5.390733D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.758446 -0.697538 -0.400457 2 6 0 0.784501 0.759106 -0.369770 3 6 0 2.017809 1.405996 0.071586 4 6 0 3.110798 0.685873 0.432695 5 6 0 3.070031 -0.759792 0.429829 6 6 0 1.939728 -1.415218 0.056721 7 6 0 -0.413149 -1.374162 -0.671430 8 6 0 -0.347541 1.505863 -0.576974 9 1 0 2.032359 2.495912 0.080381 10 1 0 4.037815 1.170209 0.737291 11 1 0 3.965551 -1.297389 0.738920 12 1 0 1.890435 -2.504313 0.064159 13 1 0 -1.116691 -1.105507 -1.456364 14 1 0 -1.158981 1.307844 -1.266612 15 16 0 -1.675655 -0.062008 0.700785 16 8 0 -1.550538 -0.294447 2.100298 17 8 0 -2.905115 0.052442 -0.026235 18 1 0 -0.365809 2.546468 -0.259403 19 1 0 -0.506723 -2.419588 -0.387344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457200 0.000000 3 C 2.496733 1.460928 0.000000 4 C 2.853336 2.461904 1.357793 0.000000 5 C 2.456965 2.858331 2.434368 1.446242 0.000000 6 C 1.455851 2.498825 2.822333 2.434613 1.358815 7 C 1.379812 2.464994 3.767082 4.228598 3.704426 8 C 2.471708 1.371896 2.454686 3.694851 4.222161 9 H 3.471626 2.185471 1.090049 2.136211 3.434892 10 H 3.941727 3.461018 2.139903 1.089367 2.180835 11 H 3.455940 3.946827 3.398135 2.181216 1.089268 12 H 2.182133 3.472936 3.912390 3.435460 2.137408 13 H 2.190323 2.876108 4.297368 4.964801 4.604985 14 H 2.906596 2.209651 3.448536 4.637402 5.003755 15 S 2.746175 2.805830 4.024003 4.851941 4.804358 16 O 3.427486 3.558598 4.443003 5.046779 4.935247 17 O 3.758217 3.772355 5.106551 6.066553 6.047321 18 H 3.436193 2.128394 2.663056 4.003450 4.817820 19 H 2.136886 3.430986 4.606406 4.837646 4.026893 6 7 8 9 10 6 C 0.000000 7 C 2.463315 0.000000 8 C 3.763759 2.882320 0.000000 9 H 3.912298 4.639311 2.660120 0.000000 10 H 3.398467 5.316898 4.590349 2.492162 0.000000 11 H 2.140850 4.600869 5.309667 4.308136 2.468657 12 H 1.090235 2.669239 4.636928 5.002265 4.308881 13 H 3.424477 1.087781 2.860800 5.024771 6.046482 14 H 4.332236 2.846693 1.083165 3.662041 5.571468 15 S 3.913692 2.280053 2.419664 4.547222 5.844950 16 O 4.196938 3.184637 3.443270 4.970244 5.935714 17 O 5.062945 2.943021 2.992814 5.510043 7.073660 18 H 4.594604 3.942505 1.088138 2.422647 4.720106 19 H 2.681619 1.087372 3.933252 5.552284 5.899515 11 12 13 14 15 11 H 0.000000 12 H 2.493606 0.000000 13 H 5.539429 3.648487 0.000000 14 H 6.088532 5.059884 2.421169 0.000000 15 S 5.775017 4.368884 2.460614 2.452365 0.000000 16 O 5.769443 4.568333 3.673675 3.749231 1.424191 17 O 7.043689 5.435299 2.566043 2.482651 1.432909 18 H 5.876442 5.541274 3.915797 1.782633 3.072752 19 H 4.746476 2.440779 1.800465 3.884881 2.847563 16 17 18 19 16 O 0.000000 17 O 2.545065 0.000000 18 H 3.878476 3.566877 0.000000 19 H 3.434260 3.463181 4.969703 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 0.653744 -0.621925 -0.649384 2 6 0 0.704487 0.822735 -0.465501 3 6 0 1.915482 1.389090 0.123605 4 6 0 2.966909 0.607927 0.481219 5 6 0 2.899741 -0.828293 0.325084 6 6 0 1.786527 -1.412778 -0.190192 7 6 0 -0.508220 -1.236908 -1.068332 8 6 0 -0.396209 1.615596 -0.670285 9 1 0 1.949513 2.471620 0.246802 10 1 0 3.879026 1.034524 0.896884 11 1 0 3.761247 -1.417553 0.636667 12 1 0 1.716720 -2.495266 -0.299557 13 1 0 -1.149794 -0.871191 -1.867019 14 1 0 -1.160714 1.510247 -1.430338 15 16 0 -1.839551 -0.040504 0.344048 16 8 0 -1.817380 -0.418422 1.717004 17 8 0 -3.012572 0.179420 -0.448973 18 1 0 -0.417514 2.618257 -0.248074 19 1 0 -0.640820 -2.303217 -0.901658 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0247032 0.6797018 0.6262799 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 336.1867953856 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_guessts_tsberny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999824 0.012098 -0.011846 -0.008064 Ang= 2.15 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) = 0.664844879361E-02 A.U. after 18 cycles NFock= 17 Conv=0.47D-08 -V/T= 1.0002 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 0.003001290 0.003031389 -0.001453049 2 6 0.004962494 -0.003278939 -0.002195532 3 6 0.000846891 -0.002381686 0.001812583 4 6 -0.002571817 0.000509455 -0.000731985 5 6 -0.002836796 -0.000451644 -0.000547706 6 6 0.001869952 0.002020276 0.001396627 7 6 -0.002963981 0.000470856 0.004339750 8 6 -0.003246490 0.000988685 0.004683781 9 1 -0.000054776 -0.000171811 -0.000134399 10 1 -0.000037470 -0.000056484 -0.000120513 11 1 -0.000066918 0.000041660 -0.000029435 12 1 0.000036850 0.000150019 -0.000182093 13 1 0.000744087 0.001682564 0.000218354 14 1 0.001800347 -0.002924701 -0.001384935 15 16 -0.003794454 0.000700409 -0.004769350 16 8 0.003946771 0.000585936 0.000072837 17 8 -0.000110184 -0.000180481 0.001373788 18 1 -0.001055604 -0.000288195 -0.000527857 19 1 -0.000470191 -0.000447308 -0.001820867 ------------------------------------------------------------------- Cartesian Forces: Max 0.004962494 RMS 0.002030261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003795181 RMS 0.000986356 Search for a saddle point. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04955 0.00481 0.00498 0.01140 0.01209 Eigenvalues --- 0.01313 0.01444 0.01675 0.01841 0.02294 Eigenvalues --- 0.02507 0.02682 0.02759 0.02960 0.03245 Eigenvalues --- 0.03524 0.03639 0.03773 0.04829 0.05369 Eigenvalues --- 0.05437 0.05688 0.05881 0.06885 0.08779 Eigenvalues --- 0.10769 0.10913 0.11170 0.11429 0.11578 Eigenvalues --- 0.15060 0.15413 0.16195 0.23088 0.25614 Eigenvalues --- 0.25692 0.26171 0.26496 0.27019 0.27075 Eigenvalues --- 0.27783 0.28132 0.37014 0.39411 0.46059 Eigenvalues --- 0.49524 0.51375 0.52157 0.53440 0.53992 Eigenvalues --- 0.68131 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 A31 1 -0.68811 -0.44658 -0.25716 -0.25247 0.16481 D12 D9 A28 D13 D10 1 0.16360 0.15673 0.14556 0.10562 0.09876 RFO step: Lambda0=1.399878206D-04 Lambda=-3.42381508D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08516351 RMS(Int)= 0.00411717 Iteration 2 RMS(Cart)= 0.00448212 RMS(Int)= 0.00062888 Iteration 3 RMS(Cart)= 0.00000914 RMS(Int)= 0.00062882 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00062882 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75371 -0.00380 0.00000 -0.01150 -0.01194 2.74176 R2 2.75116 -0.00095 0.00000 0.00454 0.00451 2.75567 R3 2.60747 0.00176 0.00000 0.00211 0.00245 2.60992 R4 2.76075 -0.00167 0.00000 -0.00099 -0.00112 2.75963 R5 2.59251 0.00232 0.00000 0.00854 0.00792 2.60043 R6 2.56586 -0.00314 0.00000 -0.01354 -0.01350 2.55236 R7 2.05989 -0.00017 0.00000 -0.00055 -0.00055 2.05934 R8 2.73300 -0.00114 0.00000 0.00580 0.00597 2.73897 R9 2.05861 -0.00009 0.00000 0.00056 0.00056 2.05917 R10 2.56779 -0.00336 0.00000 -0.01425 -0.01410 2.55369 R11 2.05842 -0.00008 0.00000 0.00068 0.00068 2.05910 R12 2.06025 -0.00015 0.00000 -0.00060 -0.00060 2.05965 R13 2.05561 -0.00022 0.00000 -0.00039 -0.00039 2.05522 R14 4.30868 -0.00192 0.00000 0.05374 0.05356 4.36223 R15 2.05484 -0.00001 0.00000 -0.00519 -0.00519 2.04965 R16 2.04689 0.00007 0.00000 0.00498 0.00498 2.05186 R17 4.57250 -0.00259 0.00000 -0.06125 -0.06075 4.51175 R18 2.05628 -0.00041 0.00000 -0.00631 -0.00631 2.04997 R19 2.69133 0.00032 0.00000 0.00156 0.00156 2.69290 R20 2.70781 -0.00062 0.00000 -0.00465 -0.00465 2.70315 A1 2.06196 -0.00004 0.00000 -0.00019 -0.00042 2.06154 A2 2.10541 -0.00017 0.00000 -0.01358 -0.01447 2.09094 A3 2.10470 0.00012 0.00000 0.01013 0.01097 2.11567 A4 2.05339 0.00026 0.00000 0.00608 0.00656 2.05995 A5 2.12490 -0.00104 0.00000 -0.02577 -0.02742 2.09749 A6 2.09579 0.00069 0.00000 0.01713 0.01809 2.11388 A7 2.12358 -0.00010 0.00000 -0.00598 -0.00631 2.11727 A8 2.04479 -0.00005 0.00000 -0.00159 -0.00143 2.04336 A9 2.11461 0.00014 0.00000 0.00757 0.00774 2.12235 A10 2.10242 -0.00001 0.00000 0.00235 0.00231 2.10473 A11 2.12183 0.00002 0.00000 0.00310 0.00312 2.12495 A12 2.05892 -0.00001 0.00000 -0.00544 -0.00542 2.05349 A13 2.10151 -0.00002 0.00000 0.00306 0.00314 2.10465 A14 2.05964 0.00001 0.00000 -0.00582 -0.00587 2.05377 A15 2.12202 0.00001 0.00000 0.00276 0.00272 2.12473 A16 2.12163 -0.00009 0.00000 -0.00430 -0.00446 2.11717 A17 2.04643 0.00001 0.00000 -0.00221 -0.00215 2.04428 A18 2.11482 0.00009 0.00000 0.00674 0.00679 2.12161 A19 2.17702 -0.00025 0.00000 -0.01523 -0.01587 2.16115 A20 1.64062 0.00108 0.00000 -0.02911 -0.02929 1.61132 A21 2.08658 -0.00030 0.00000 0.01981 0.01993 2.10651 A22 1.50477 -0.00094 0.00000 -0.01910 -0.02003 1.48474 A23 1.95014 0.00029 0.00000 0.00340 0.00366 1.95380 A24 1.92667 0.00042 0.00000 0.02646 0.02712 1.95379 A25 2.23295 -0.00128 0.00000 -0.04733 -0.04814 2.18480 A26 1.59125 0.00125 0.00000 -0.00771 -0.00885 1.58240 A27 2.08326 0.00017 0.00000 0.02419 0.02454 2.10780 A28 1.37614 -0.00053 0.00000 0.04263 0.04467 1.42081 A29 1.92631 0.00096 0.00000 0.01852 0.01907 1.94537 A30 2.04467 -0.00087 0.00000 -0.03823 -0.03783 2.00684 A31 1.31932 -0.00045 0.00000 -0.02451 -0.02657 1.29275 A32 2.03626 -0.00034 0.00000 -0.01692 -0.02022 2.01604 A33 1.78822 0.00044 0.00000 0.03955 0.04021 1.82843 A34 2.18518 -0.00169 0.00000 -0.08495 -0.08531 2.09987 A35 1.72265 0.00100 0.00000 0.07398 0.07436 1.79700 A36 2.19814 0.00073 0.00000 0.01072 0.01153 2.20966 D1 0.03988 -0.00029 0.00000 -0.01966 -0.01936 0.02052 D2 -2.95716 0.00031 0.00000 -0.00104 -0.00084 -2.95799 D3 3.02270 -0.00095 0.00000 -0.04449 -0.04378 2.97892 D4 0.02566 -0.00035 0.00000 -0.02586 -0.02525 0.00041 D5 -0.06680 0.00011 0.00000 0.02084 0.02048 -0.04633 D6 3.10112 -0.00002 0.00000 0.01133 0.01119 3.11231 D7 -3.04969 0.00079 0.00000 0.04790 0.04768 -3.00201 D8 0.11823 0.00066 0.00000 0.03839 0.03839 0.15663 D9 0.76438 0.00018 0.00000 -0.06805 -0.06768 0.69670 D10 -0.77441 0.00059 0.00000 -0.02393 -0.02323 -0.79764 D11 -2.80208 -0.00052 0.00000 -0.04345 -0.04323 -2.84532 D12 -2.53988 -0.00051 0.00000 -0.09449 -0.09400 -2.63389 D13 2.20451 -0.00010 0.00000 -0.05037 -0.04955 2.15495 D14 0.17684 -0.00122 0.00000 -0.06989 -0.06956 0.10728 D15 0.00889 0.00032 0.00000 0.00867 0.00857 0.01745 D16 3.12949 0.00022 0.00000 0.00844 0.00854 3.13803 D17 3.00845 -0.00041 0.00000 -0.01333 -0.01408 2.99436 D18 -0.15413 -0.00052 0.00000 -0.01355 -0.01411 -0.16825 D19 -0.65210 -0.00063 0.00000 0.01923 0.01989 -0.63221 D20 0.68727 -0.00010 0.00000 0.07529 0.07576 0.76303 D21 2.82283 -0.00024 0.00000 0.03304 0.03284 2.85568 D22 2.63749 0.00003 0.00000 0.03931 0.04009 2.67758 D23 -2.30632 0.00055 0.00000 0.09536 0.09596 -2.21037 D24 -0.17077 0.00041 0.00000 0.05312 0.05304 -0.11772 D25 -0.03396 -0.00017 0.00000 0.00261 0.00250 -0.03146 D26 3.11399 -0.00016 0.00000 0.00205 0.00212 3.11612 D27 3.12946 -0.00006 0.00000 0.00296 0.00265 3.13210 D28 -0.00578 -0.00004 0.00000 0.00240 0.00227 -0.00350 D29 0.00791 -0.00003 0.00000 -0.00239 -0.00222 0.00569 D30 -3.12814 0.00004 0.00000 -0.00035 -0.00022 -3.12837 D31 -3.13981 -0.00005 0.00000 -0.00182 -0.00183 3.14154 D32 0.00731 0.00003 0.00000 0.00021 0.00016 0.00748 D33 0.04343 0.00005 0.00000 -0.00964 -0.00954 0.03389 D34 -3.12552 0.00019 0.00000 0.00010 0.00002 -3.12550 D35 -3.10390 -0.00003 0.00000 -0.01178 -0.01165 -3.11554 D36 0.01034 0.00011 0.00000 -0.00204 -0.00209 0.00825 D37 0.81491 -0.00033 0.00000 0.05377 0.05423 0.86915 D38 -1.32275 0.00176 0.00000 0.15969 0.15950 -1.16325 D39 2.48908 0.00053 0.00000 0.11741 0.11762 2.60670 D40 -1.35970 0.00000 0.00000 0.06886 0.06886 -1.29083 D41 2.78583 0.00209 0.00000 0.17478 0.17413 2.95995 D42 0.31447 0.00086 0.00000 0.13249 0.13225 0.44673 D43 2.97223 0.00000 0.00000 0.07031 0.07071 3.04294 D44 0.83457 0.00209 0.00000 0.17623 0.17597 1.01054 D45 -1.63679 0.00086 0.00000 0.13395 0.13410 -1.50269 D46 -0.80068 0.00009 0.00000 -0.06677 -0.06724 -0.86793 D47 1.16627 -0.00064 0.00000 -0.10500 -0.10377 1.06250 D48 -2.55856 -0.00008 0.00000 -0.08800 -0.08785 -2.64641 D49 1.44236 -0.00144 0.00000 -0.11917 -0.11956 1.32280 D50 -2.87387 -0.00218 0.00000 -0.15740 -0.15609 -3.02996 D51 -0.31552 -0.00162 0.00000 -0.14040 -0.14017 -0.45569 D52 -2.96786 -0.00058 0.00000 -0.07627 -0.07714 -3.04500 D53 -1.00090 -0.00132 0.00000 -0.11450 -0.11367 -1.11457 D54 1.55745 -0.00075 0.00000 -0.09751 -0.09775 1.45970 Item Value Threshold Converged? Maximum Force 0.003795 0.000450 NO RMS Force 0.000986 0.000300 NO Maximum Displacement 0.497341 0.001800 NO RMS Displacement 0.085836 0.001200 NO Predicted change in Energy=-2.219222D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.764554 -0.699629 -0.446081 2 6 0 0.789001 0.750361 -0.401576 3 6 0 1.996668 1.401241 0.098896 4 6 0 3.070502 0.682025 0.491144 5 6 0 3.038627 -0.766733 0.461936 6 6 0 1.936268 -1.421831 0.035549 7 6 0 -0.416651 -1.357928 -0.726899 8 6 0 -0.360440 1.469137 -0.637724 9 1 0 1.999543 2.490741 0.122390 10 1 0 3.983652 1.160840 0.843649 11 1 0 3.926774 -1.299373 0.800723 12 1 0 1.889665 -2.510656 0.020982 13 1 0 -1.134413 -1.022354 -1.471903 14 1 0 -1.130917 1.199462 -1.353687 15 16 0 -1.613183 -0.030438 0.734186 16 8 0 -1.287356 -0.186695 2.112628 17 8 0 -2.926093 0.040093 0.170740 18 1 0 -0.429222 2.514305 -0.355452 19 1 0 -0.529705 -2.412818 -0.501422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450879 0.000000 3 C 2.495749 1.460334 0.000000 4 C 2.846885 2.450890 1.350648 0.000000 5 C 2.449572 2.847462 2.432609 1.449403 0.000000 6 C 1.458238 2.495138 2.824429 2.433159 1.351353 7 C 1.381109 2.450370 3.757534 4.219630 3.701593 8 C 2.450691 1.376089 2.470461 3.696654 4.214502 9 H 3.467971 2.183776 1.089757 2.134101 3.436004 10 H 3.935396 3.453240 2.135545 1.089663 2.180439 11 H 3.451644 3.936057 3.392814 2.180591 1.089627 12 H 2.182622 3.467600 3.914136 3.436371 2.134437 13 H 2.182324 2.826242 4.259682 4.943660 4.606446 14 H 2.832508 2.189587 3.454345 4.617690 4.954543 15 S 2.737605 2.769493 3.935013 4.743794 4.717583 16 O 3.319703 3.392720 4.166709 4.730201 4.666407 17 O 3.814255 3.825435 5.107980 6.039362 6.026081 18 H 3.429678 2.144224 2.707450 4.040055 4.843481 19 H 2.147833 3.428506 4.614108 4.850230 4.046066 6 7 8 9 10 6 C 0.000000 7 C 2.474195 0.000000 8 C 3.753114 2.829029 0.000000 9 H 3.914048 4.622937 2.681599 0.000000 10 H 3.393375 5.307870 4.600070 2.495103 0.000000 11 H 2.136025 4.604606 5.302262 4.305731 2.461245 12 H 1.089919 2.684624 4.619050 5.003632 4.305978 13 H 3.443992 1.087577 2.739054 4.970442 6.026832 14 H 4.267174 2.728237 1.085800 3.694047 5.566739 15 S 3.875909 2.308395 2.387515 4.447745 5.723258 16 O 4.028842 3.192621 3.341465 4.683313 5.586562 17 O 5.079179 3.009572 3.046039 5.501810 7.032315 18 H 4.608861 3.890028 1.084797 2.475437 4.768980 19 H 2.711350 1.084626 3.888033 5.552579 5.911907 11 12 13 14 15 11 H 0.000000 12 H 2.494998 0.000000 13 H 5.554925 3.686299 0.000000 14 H 6.038699 4.977811 2.224961 0.000000 15 S 5.683815 4.350872 2.465755 2.470718 0.000000 16 O 5.490564 4.457493 3.683827 3.736474 1.425019 17 O 7.010909 5.451631 2.652770 2.625009 1.430448 18 H 5.903862 5.546997 3.775144 1.793784 3.010779 19 H 4.774469 2.477061 1.800249 3.759837 2.894199 16 17 18 19 16 O 0.000000 17 O 2.551043 0.000000 18 H 3.758086 3.554288 0.000000 19 H 3.516094 3.494460 4.930309 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 0.648934 -0.654969 -0.679809 2 6 0 0.677867 0.790529 -0.558368 3 6 0 1.850959 1.403991 0.058152 4 6 0 2.890885 0.655993 0.486292 5 6 0 2.853478 -0.788996 0.379638 6 6 0 1.780226 -1.411422 -0.155964 7 6 0 -0.513177 -1.287386 -1.076049 8 6 0 -0.448410 1.530721 -0.836288 9 1 0 1.857939 2.490766 0.138412 10 1 0 3.779636 1.107868 0.925949 11 1 0 3.712904 -1.346265 0.751291 12 1 0 1.729004 -2.497594 -0.230341 13 1 0 -1.175243 -0.907509 -1.850766 14 1 0 -1.168291 1.305150 -1.617217 15 16 0 -1.802023 -0.026310 0.365218 16 8 0 -1.574320 -0.256250 1.753007 17 8 0 -3.071879 0.084836 -0.283853 18 1 0 -0.531259 2.560534 -0.505523 19 1 0 -0.647311 -2.351441 -0.914153 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0058731 0.6967032 0.6493986 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4328284918 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_guessts_tsberny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999485 0.030099 -0.009603 -0.005625 Ang= 3.68 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) = 0.455156972549E-02 A.U. after 18 cycles NFock= 17 Conv=0.39D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000979472 -0.004085881 0.000006553 2 6 0.002155236 0.003455836 -0.001175640 3 6 -0.005758819 0.001826100 -0.002049542 4 6 0.004282986 -0.003811993 0.001563818 5 6 0.004083875 0.003379953 0.001840239 6 6 -0.005307948 -0.001536221 -0.002127735 7 6 -0.000267019 0.001927407 0.003269777 8 6 -0.001528996 -0.001163534 0.003871783 9 1 -0.000058476 0.000108318 0.000019949 10 1 0.000074007 0.000037768 0.000049667 11 1 0.000082973 -0.000049617 0.000000224 12 1 0.000037362 -0.000100675 -0.000208779 13 1 0.000469497 -0.000112579 -0.000300837 14 1 0.001058065 -0.000346313 -0.000524778 15 16 -0.003345966 0.000256087 -0.003393149 16 8 0.002592446 0.000643185 -0.000858988 17 8 0.000793834 -0.000050908 0.000608043 18 1 -0.000258735 -0.000204234 -0.000054121 19 1 -0.000083794 -0.000172699 -0.000536485 ------------------------------------------------------------------- Cartesian Forces: Max 0.005758819 RMS 0.002074775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005371851 RMS 0.000922468 Search for a saddle point. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04891 0.00449 0.00480 0.01138 0.01209 Eigenvalues --- 0.01308 0.01440 0.01679 0.01834 0.02294 Eigenvalues --- 0.02508 0.02681 0.02757 0.02959 0.03243 Eigenvalues --- 0.03520 0.03630 0.03687 0.04825 0.05363 Eigenvalues --- 0.05465 0.05674 0.05868 0.06872 0.08842 Eigenvalues --- 0.10539 0.10911 0.11183 0.11472 0.11527 Eigenvalues --- 0.15038 0.15411 0.16103 0.23173 0.25613 Eigenvalues --- 0.25692 0.26165 0.26498 0.27008 0.27063 Eigenvalues --- 0.27782 0.28132 0.36736 0.39405 0.45957 Eigenvalues --- 0.49524 0.51376 0.52096 0.53433 0.53991 Eigenvalues --- 0.68129 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 A31 1 -0.70112 -0.43857 -0.25090 -0.24938 0.15950 A28 D12 D9 D13 D10 1 0.15925 0.15144 0.14768 0.10240 0.09864 RFO step: Lambda0=2.072922304D-04 Lambda=-1.42306957D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04960966 RMS(Int)= 0.00226030 Iteration 2 RMS(Cart)= 0.00215087 RMS(Int)= 0.00061496 Iteration 3 RMS(Cart)= 0.00000389 RMS(Int)= 0.00061495 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00061495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74176 0.00233 0.00000 0.02599 0.02560 2.76737 R2 2.75567 -0.00136 0.00000 -0.01837 -0.01840 2.73727 R3 2.60992 -0.00070 0.00000 -0.00967 -0.00968 2.60024 R4 2.75963 -0.00163 0.00000 -0.02134 -0.02139 2.73824 R5 2.60043 0.00001 0.00000 -0.00212 -0.00241 2.59803 R6 2.55236 0.00537 0.00000 0.02587 0.02591 2.57826 R7 2.05934 0.00011 0.00000 -0.00023 -0.00023 2.05911 R8 2.73897 -0.00113 0.00000 -0.01833 -0.01824 2.72073 R9 2.05917 0.00009 0.00000 -0.00068 -0.00068 2.05849 R10 2.55369 0.00501 0.00000 0.02462 0.02468 2.57837 R11 2.05910 0.00009 0.00000 -0.00050 -0.00050 2.05859 R12 2.05965 0.00010 0.00000 -0.00029 -0.00029 2.05935 R13 2.05522 -0.00014 0.00000 -0.00222 -0.00222 2.05300 R14 4.36223 -0.00118 0.00000 0.09152 0.09155 4.45379 R15 2.04965 0.00007 0.00000 -0.00296 -0.00296 2.04668 R16 2.05186 -0.00032 0.00000 0.00130 0.00130 2.05316 R17 4.51175 -0.00210 0.00000 0.01278 0.01310 4.52485 R18 2.04997 -0.00019 0.00000 -0.00339 -0.00339 2.04658 R19 2.69290 -0.00031 0.00000 -0.00173 -0.00173 2.69116 R20 2.70315 -0.00097 0.00000 -0.00794 -0.00794 2.69522 A1 2.06154 0.00034 0.00000 -0.00180 -0.00181 2.05973 A2 2.09094 -0.00027 0.00000 -0.00778 -0.00831 2.08262 A3 2.11567 -0.00011 0.00000 0.00702 0.00748 2.12314 A4 2.05995 0.00028 0.00000 0.00024 0.00036 2.06031 A5 2.09749 -0.00041 0.00000 -0.01242 -0.01325 2.08423 A6 2.11388 0.00006 0.00000 0.00795 0.00830 2.12218 A7 2.11727 0.00009 0.00000 0.00173 0.00158 2.11886 A8 2.04336 -0.00009 0.00000 0.00748 0.00756 2.05092 A9 2.12235 0.00001 0.00000 -0.00919 -0.00911 2.11324 A10 2.10473 -0.00039 0.00000 -0.00117 -0.00118 2.10355 A11 2.12495 0.00020 0.00000 -0.00811 -0.00810 2.11685 A12 2.05349 0.00019 0.00000 0.00926 0.00927 2.06276 A13 2.10465 -0.00040 0.00000 -0.00079 -0.00078 2.10387 A14 2.05377 0.00021 0.00000 0.00896 0.00895 2.06273 A15 2.12473 0.00019 0.00000 -0.00816 -0.00817 2.11657 A16 2.11717 0.00009 0.00000 0.00226 0.00214 2.11930 A17 2.04428 -0.00009 0.00000 0.00669 0.00675 2.05103 A18 2.12161 0.00000 0.00000 -0.00894 -0.00888 2.11273 A19 2.16115 0.00020 0.00000 -0.00183 -0.00203 2.15912 A20 1.61132 0.00064 0.00000 -0.00150 -0.00119 1.61014 A21 2.10651 -0.00045 0.00000 0.01245 0.01242 2.11893 A22 1.48474 -0.00048 0.00000 -0.02109 -0.02113 1.46361 A23 1.95380 0.00002 0.00000 -0.00281 -0.00289 1.95090 A24 1.95379 0.00048 0.00000 -0.00066 -0.00092 1.95286 A25 2.18480 -0.00039 0.00000 -0.02505 -0.02536 2.15945 A26 1.58240 0.00070 0.00000 0.01194 0.01223 1.59463 A27 2.10780 -0.00005 0.00000 0.01671 0.01703 2.12482 A28 1.42081 -0.00027 0.00000 0.00863 0.00931 1.43012 A29 1.94537 0.00027 0.00000 0.00859 0.00861 1.95399 A30 2.00684 -0.00010 0.00000 -0.03214 -0.03263 1.97421 A31 1.29275 0.00069 0.00000 -0.02454 -0.02530 1.26744 A32 2.01604 -0.00115 0.00000 -0.04291 -0.04672 1.96932 A33 1.82843 0.00047 0.00000 0.04250 0.04274 1.87117 A34 2.09987 -0.00176 0.00000 -0.08904 -0.09082 2.00906 A35 1.79700 0.00057 0.00000 0.06979 0.06984 1.86684 A36 2.20966 0.00107 0.00000 0.02822 0.02988 2.23954 D1 0.02052 -0.00013 0.00000 -0.01941 -0.01931 0.00121 D2 -2.95799 0.00035 0.00000 0.00868 0.00842 -2.94958 D3 2.97892 -0.00046 0.00000 -0.03413 -0.03370 2.94522 D4 0.00041 0.00002 0.00000 -0.00605 -0.00597 -0.00556 D5 -0.04633 0.00004 0.00000 0.01698 0.01688 -0.02944 D6 3.11231 0.00004 0.00000 0.01656 0.01652 3.12883 D7 -3.00201 0.00039 0.00000 0.03356 0.03338 -2.96863 D8 0.15663 0.00038 0.00000 0.03315 0.03302 0.18965 D9 0.69670 0.00076 0.00000 -0.03207 -0.03216 0.66454 D10 -0.79764 0.00091 0.00000 -0.00570 -0.00599 -0.80363 D11 -2.84532 0.00005 0.00000 -0.00825 -0.00846 -2.85378 D12 -2.63389 0.00047 0.00000 -0.04827 -0.04816 -2.68205 D13 2.15495 0.00062 0.00000 -0.02190 -0.02199 2.13297 D14 0.10728 -0.00024 0.00000 -0.02445 -0.02446 0.08282 D15 0.01745 0.00017 0.00000 0.01160 0.01153 0.02898 D16 3.13803 0.00021 0.00000 0.01286 0.01285 -3.13231 D17 2.99436 -0.00036 0.00000 -0.01876 -0.01897 2.97539 D18 -0.16825 -0.00032 0.00000 -0.01751 -0.01765 -0.18590 D19 -0.63221 -0.00091 0.00000 0.00821 0.00857 -0.62364 D20 0.76303 -0.00070 0.00000 0.03017 0.03080 0.79384 D21 2.85568 -0.00035 0.00000 0.00527 0.00562 2.86130 D22 2.67758 -0.00044 0.00000 0.03799 0.03817 2.71574 D23 -2.21037 -0.00023 0.00000 0.05995 0.06040 -2.14997 D24 -0.11772 0.00012 0.00000 0.03505 0.03522 -0.08251 D25 -0.03146 -0.00007 0.00000 -0.00015 -0.00018 -0.03165 D26 3.11612 -0.00002 0.00000 0.00140 0.00140 3.11751 D27 3.13210 -0.00012 0.00000 -0.00167 -0.00176 3.13034 D28 -0.00350 -0.00006 0.00000 -0.00012 -0.00018 -0.00368 D29 0.00569 -0.00002 0.00000 -0.00298 -0.00296 0.00274 D30 -3.12837 0.00001 0.00000 -0.00370 -0.00372 -3.13208 D31 3.14154 -0.00007 0.00000 -0.00453 -0.00454 3.13699 D32 0.00748 -0.00005 0.00000 -0.00525 -0.00530 0.00217 D33 0.03389 0.00003 0.00000 -0.00563 -0.00567 0.02823 D34 -3.12550 0.00003 0.00000 -0.00504 -0.00513 -3.13064 D35 -3.11554 0.00000 0.00000 -0.00480 -0.00481 -3.12035 D36 0.00825 0.00001 0.00000 -0.00421 -0.00428 0.00397 D37 0.86915 -0.00036 0.00000 0.01620 0.01675 0.88589 D38 -1.16325 0.00124 0.00000 0.12123 0.12005 -1.04320 D39 2.60670 0.00029 0.00000 0.07457 0.07495 2.68165 D40 -1.29083 -0.00051 0.00000 0.01773 0.01833 -1.27251 D41 2.95995 0.00108 0.00000 0.12276 0.12163 3.08158 D42 0.44673 0.00013 0.00000 0.07611 0.07653 0.52325 D43 3.04294 -0.00038 0.00000 0.02923 0.02983 3.07277 D44 1.01054 0.00122 0.00000 0.13426 0.13313 1.14367 D45 -1.50269 0.00027 0.00000 0.08761 0.08803 -1.41466 D46 -0.86793 0.00049 0.00000 -0.01831 -0.01912 -0.88704 D47 1.06250 -0.00034 0.00000 -0.07326 -0.07157 0.99093 D48 -2.64641 0.00002 0.00000 -0.04185 -0.04213 -2.68854 D49 1.32280 0.00000 0.00000 -0.04668 -0.04760 1.27520 D50 -3.02996 -0.00083 0.00000 -0.10163 -0.10005 -3.13001 D51 -0.45569 -0.00047 0.00000 -0.07022 -0.07061 -0.52630 D52 -3.04500 0.00018 0.00000 -0.03362 -0.03449 -3.07949 D53 -1.11457 -0.00065 0.00000 -0.08857 -0.08694 -1.20151 D54 1.45970 -0.00029 0.00000 -0.05716 -0.05750 1.40220 Item Value Threshold Converged? Maximum Force 0.005372 0.000450 NO RMS Force 0.000922 0.000300 NO Maximum Displacement 0.289579 0.001800 NO RMS Displacement 0.049839 0.001200 NO Predicted change in Energy=-7.165182D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.772334 -0.710527 -0.476870 2 6 0 0.796004 0.752887 -0.427826 3 6 0 1.977360 1.397579 0.109220 4 6 0 3.054801 0.672569 0.527491 5 6 0 3.030487 -0.766239 0.481464 6 6 0 1.931005 -1.426594 0.015958 7 6 0 -0.409606 -1.356360 -0.758391 8 6 0 -0.360616 1.455459 -0.670198 9 1 0 1.982009 2.486448 0.149812 10 1 0 3.950581 1.160067 0.910256 11 1 0 3.908151 -1.307197 0.833282 12 1 0 1.899771 -2.515523 -0.013065 13 1 0 -1.136952 -0.995216 -1.480065 14 1 0 -1.112618 1.148938 -1.391992 15 16 0 -1.614690 -0.006788 0.751954 16 8 0 -1.134117 -0.108509 2.088655 17 8 0 -2.966484 0.030360 0.298683 18 1 0 -0.460225 2.499554 -0.400314 19 1 0 -0.539921 -2.411158 -0.549977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464427 0.000000 3 C 2.497938 1.449016 0.000000 4 C 2.851552 2.453823 1.364357 0.000000 5 C 2.453724 2.850872 2.435108 1.439750 0.000000 6 C 1.448499 2.497060 2.826092 2.435379 1.364414 7 C 1.375986 2.451875 3.746269 4.215705 3.704015 8 C 2.452029 1.374816 2.465152 3.703033 4.214481 9 H 3.475154 2.178419 1.089636 2.140953 3.433552 10 H 3.940113 3.450742 2.142819 1.089305 2.177405 11 H 3.450487 3.939518 3.401181 2.177427 1.089360 12 H 2.178128 3.474599 3.915781 3.433690 2.140811 13 H 2.175505 2.810585 4.236771 4.937872 4.611678 14 H 2.801446 2.174698 3.444332 4.612887 4.933869 15 S 2.775453 2.789342 3.910009 4.723987 4.714615 16 O 3.252522 3.286342 3.983435 4.538100 4.512161 17 O 3.889622 3.899509 5.132910 6.059757 6.052407 18 H 3.439431 2.151677 2.723196 4.068674 4.860866 19 H 2.149303 3.436684 4.612778 4.857195 4.064166 6 7 8 9 10 6 C 0.000000 7 C 2.466376 0.000000 8 C 3.745473 2.813628 0.000000 9 H 3.915664 4.616474 2.687610 0.000000 10 H 3.401364 5.303586 4.601251 2.492556 0.000000 11 H 2.142751 4.602050 5.302367 4.309165 2.468829 12 H 1.089763 2.689311 4.616262 5.005298 4.309096 13 H 3.440426 1.086402 2.695253 4.950394 6.020122 14 H 4.228395 2.678095 1.086485 3.707130 5.562055 15 S 3.889664 2.356843 2.394448 4.417584 5.688484 16 O 3.927900 3.191820 3.264287 4.494792 5.371412 17 O 5.117425 3.094837 3.124129 5.526492 7.035342 18 H 4.615832 3.872836 1.083003 2.503462 4.792393 19 H 2.719398 1.083059 3.872639 5.553052 5.920350 11 12 13 14 15 11 H 0.000000 12 H 2.491976 0.000000 13 H 5.558954 3.699339 0.000000 14 H 6.016026 4.940061 2.146099 0.000000 15 S 5.674455 4.385252 2.487394 2.486822 0.000000 16 O 5.332662 4.406294 3.677229 3.700883 1.424102 17 O 7.023920 5.500831 2.750079 2.747074 1.426247 18 H 5.924173 5.556127 3.719844 1.798112 2.990362 19 H 4.787221 2.500253 1.796218 3.702870 2.937881 16 17 18 19 16 O 0.000000 17 O 2.565317 0.000000 18 H 3.667573 3.587038 0.000000 19 H 3.552132 3.545340 4.913639 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 0.659046 -0.700499 -0.683254 2 6 0 0.673639 0.762888 -0.630024 3 6 0 1.811520 1.410778 -0.009450 4 6 0 2.859352 0.688845 0.482821 5 6 0 2.843809 -0.749945 0.432598 6 6 0 1.782585 -1.413347 -0.110842 7 6 0 -0.497521 -1.350060 -1.048989 8 6 0 -0.465551 1.461732 -0.952489 9 1 0 1.809158 2.499571 0.033328 10 1 0 3.723905 1.178818 0.928981 11 1 0 3.696379 -1.288420 0.844756 12 1 0 1.757611 -2.502321 -0.143964 13 1 0 -1.173262 -0.990085 -1.819743 14 1 0 -1.163351 1.153957 -1.726311 15 16 0 -1.811700 -0.008013 0.374582 16 8 0 -1.426673 -0.110736 1.741794 17 8 0 -3.128108 0.025136 -0.173280 18 1 0 -0.587988 2.504898 -0.688465 19 1 0 -0.638281 -2.405754 -0.852232 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9971661 0.6995014 0.6550067 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.5748862369 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_guessts_tsberny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999586 0.028163 -0.004917 -0.003345 Ang= 3.30 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) = 0.437933921359E-02 A.U. after 16 cycles NFock= 15 Conv=0.53D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004621089 0.003717348 0.000194561 2 6 -0.005353655 -0.002817158 -0.000594816 3 6 0.010863527 -0.002582585 0.003589439 4 6 -0.006914598 0.008319241 -0.002447388 5 6 -0.007008545 -0.007824522 -0.003103961 6 6 0.010643833 0.001810411 0.003996059 7 6 0.000359186 -0.000035484 -0.000687803 8 6 0.000224122 -0.000991791 -0.000084864 9 1 0.000023275 0.000001643 -0.000021181 10 1 -0.000056281 0.000000287 0.000022629 11 1 -0.000030044 0.000005349 -0.000036294 12 1 0.000023441 0.000020053 -0.000045805 13 1 -0.000231823 0.000025448 0.000278825 14 1 0.000082104 0.000598951 0.000144196 15 16 0.000354779 -0.000293489 -0.000807870 16 8 0.000260344 0.000414661 -0.000349050 17 8 0.000564293 0.000100347 -0.000070056 18 1 0.000466550 -0.000046204 0.000055167 19 1 0.000350582 -0.000422503 -0.000031788 ------------------------------------------------------------------- Cartesian Forces: Max 0.010863527 RMS 0.003215959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008560086 RMS 0.001391129 Search for a saddle point. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04911 -0.00065 0.00482 0.01138 0.01209 Eigenvalues --- 0.01307 0.01442 0.01677 0.01832 0.02294 Eigenvalues --- 0.02519 0.02686 0.02760 0.02961 0.03241 Eigenvalues --- 0.03521 0.03616 0.03675 0.04827 0.05350 Eigenvalues --- 0.05475 0.05666 0.05828 0.06850 0.09416 Eigenvalues --- 0.10391 0.10910 0.11222 0.11457 0.11575 Eigenvalues --- 0.15010 0.15409 0.16014 0.23937 0.25613 Eigenvalues --- 0.25692 0.26162 0.26537 0.27002 0.27061 Eigenvalues --- 0.27791 0.28132 0.36655 0.39462 0.46194 Eigenvalues --- 0.49524 0.51376 0.52060 0.53422 0.53988 Eigenvalues --- 0.68193 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 A28 1 -0.69848 -0.44079 -0.25108 -0.24984 0.15961 A31 D12 D9 D13 D10 1 0.15615 0.15533 0.15242 0.10336 0.10044 RFO step: Lambda0=6.804134720D-07 Lambda=-2.31096345D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.675 Iteration 1 RMS(Cart)= 0.09972648 RMS(Int)= 0.00788022 Iteration 2 RMS(Cart)= 0.00830813 RMS(Int)= 0.00107323 Iteration 3 RMS(Cart)= 0.00008207 RMS(Int)= 0.00107047 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00107047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76737 -0.00143 0.00000 -0.03295 -0.03364 2.73373 R2 2.73727 0.00419 0.00000 0.04303 0.04292 2.78019 R3 2.60024 -0.00046 0.00000 -0.00841 -0.00799 2.59225 R4 2.73824 0.00424 0.00000 0.03902 0.03883 2.77708 R5 2.59803 -0.00121 0.00000 -0.00568 -0.00646 2.59156 R6 2.57826 -0.00856 0.00000 -0.05246 -0.05233 2.52593 R7 2.05911 0.00000 0.00000 0.00116 0.00116 2.06028 R8 2.72073 0.00413 0.00000 0.04382 0.04414 2.76488 R9 2.05849 -0.00004 0.00000 0.00126 0.00126 2.05975 R10 2.57837 -0.00844 0.00000 -0.05305 -0.05284 2.52553 R11 2.05859 -0.00004 0.00000 0.00126 0.00126 2.05986 R12 2.05935 -0.00002 0.00000 0.00077 0.00077 2.06012 R13 2.05300 -0.00002 0.00000 -0.00180 -0.00180 2.05120 R14 4.45379 -0.00058 0.00000 0.08368 0.08334 4.53712 R15 2.04668 0.00036 0.00000 -0.00273 -0.00273 2.04395 R16 2.05316 -0.00032 0.00000 0.00026 0.00026 2.05342 R17 4.52485 -0.00092 0.00000 -0.08151 -0.08072 4.44413 R18 2.04658 -0.00007 0.00000 -0.00187 -0.00187 2.04471 R19 2.69116 -0.00027 0.00000 -0.00118 -0.00118 2.68998 R20 2.69522 -0.00051 0.00000 -0.00982 -0.00982 2.68539 A1 2.05973 -0.00070 0.00000 -0.00064 -0.00102 2.05871 A2 2.08262 0.00067 0.00000 -0.00136 -0.00255 2.08007 A3 2.12314 0.00010 0.00000 0.00483 0.00632 2.12947 A4 2.06031 -0.00083 0.00000 0.00079 0.00134 2.06166 A5 2.08423 0.00070 0.00000 -0.01270 -0.01490 2.06934 A6 2.12218 0.00019 0.00000 0.00945 0.01098 2.13316 A7 2.11886 0.00005 0.00000 -0.00303 -0.00357 2.11529 A8 2.05092 -0.00001 0.00000 -0.01678 -0.01653 2.03440 A9 2.11324 -0.00004 0.00000 0.01993 0.02020 2.13344 A10 2.10355 0.00077 0.00000 0.00352 0.00348 2.10703 A11 2.11685 -0.00040 0.00000 0.01598 0.01600 2.13285 A12 2.06276 -0.00036 0.00000 -0.01948 -0.01947 2.04330 A13 2.10387 0.00074 0.00000 0.00357 0.00360 2.10747 A14 2.06273 -0.00035 0.00000 -0.01968 -0.01971 2.04302 A15 2.11657 -0.00039 0.00000 0.01616 0.01613 2.13270 A16 2.11930 -0.00002 0.00000 -0.00314 -0.00353 2.11577 A17 2.05103 0.00002 0.00000 -0.01729 -0.01710 2.03393 A18 2.11273 0.00001 0.00000 0.02046 0.02065 2.13338 A19 2.15912 -0.00001 0.00000 -0.01563 -0.01740 2.14172 A20 1.61014 -0.00112 0.00000 -0.06114 -0.06134 1.54880 A21 2.11893 0.00014 0.00000 0.02797 0.02843 2.14736 A22 1.46361 0.00023 0.00000 -0.02083 -0.02182 1.44179 A23 1.95090 -0.00002 0.00000 0.00211 0.00235 1.95326 A24 1.95286 0.00070 0.00000 0.04032 0.04112 1.99399 A25 2.15945 0.00014 0.00000 -0.02647 -0.02705 2.13239 A26 1.59463 -0.00088 0.00000 -0.02648 -0.02798 1.56665 A27 2.12482 -0.00001 0.00000 0.01894 0.01908 2.14390 A28 1.43012 0.00050 0.00000 0.07084 0.07256 1.50267 A29 1.95399 -0.00013 0.00000 0.00264 0.00314 1.95713 A30 1.97421 0.00051 0.00000 -0.03260 -0.03239 1.94182 A31 1.26744 0.00048 0.00000 -0.01977 -0.02257 1.24487 A32 1.96932 -0.00031 0.00000 -0.05935 -0.06504 1.90428 A33 1.87117 0.00007 0.00000 0.05870 0.05863 1.92979 A34 2.00906 -0.00062 0.00000 -0.14839 -0.15023 1.85883 A35 1.86684 0.00006 0.00000 0.10984 0.10954 1.97638 A36 2.23954 0.00036 0.00000 0.03668 0.03938 2.27892 D1 0.00121 0.00000 0.00000 -0.03259 -0.03215 -0.03095 D2 -2.94958 -0.00039 0.00000 -0.01962 -0.01932 -2.96890 D3 2.94522 0.00041 0.00000 -0.01637 -0.01562 2.92961 D4 -0.00556 0.00002 0.00000 -0.00339 -0.00278 -0.00834 D5 -0.02944 0.00018 0.00000 0.04340 0.04309 0.01365 D6 3.12883 0.00019 0.00000 0.04153 0.04147 -3.11288 D7 -2.96863 -0.00031 0.00000 0.02754 0.02714 -2.94148 D8 0.18965 -0.00030 0.00000 0.02567 0.02553 0.21518 D9 0.66454 -0.00054 0.00000 -0.09701 -0.09655 0.56799 D10 -0.80363 -0.00007 0.00000 -0.03167 -0.03132 -0.83495 D11 -2.85378 -0.00018 0.00000 -0.04791 -0.04769 -2.90147 D12 -2.68205 -0.00020 0.00000 -0.08086 -0.08023 -2.76228 D13 2.13297 0.00027 0.00000 -0.01551 -0.01500 2.11797 D14 0.08282 0.00016 0.00000 -0.03175 -0.03137 0.05145 D15 0.02898 -0.00020 0.00000 0.00260 0.00245 0.03143 D16 -3.13231 -0.00015 0.00000 0.00987 0.00988 -3.12243 D17 2.97539 0.00025 0.00000 -0.01325 -0.01390 2.96150 D18 -0.18590 0.00030 0.00000 -0.00598 -0.00647 -0.19236 D19 -0.62364 0.00014 0.00000 0.00400 0.00460 -0.61904 D20 0.79384 0.00013 0.00000 0.07366 0.07479 0.86863 D21 2.86130 0.00013 0.00000 0.02144 0.02134 2.88263 D22 2.71574 -0.00016 0.00000 0.01854 0.01923 2.73497 D23 -2.14997 -0.00016 0.00000 0.08821 0.08942 -2.06055 D24 -0.08251 -0.00016 0.00000 0.03598 0.03597 -0.04654 D25 -0.03165 0.00020 0.00000 0.01861 0.01863 -0.01302 D26 3.11751 0.00008 0.00000 0.01508 0.01524 3.13276 D27 3.13034 0.00015 0.00000 0.01150 0.01121 3.14155 D28 -0.00368 0.00004 0.00000 0.00798 0.00782 0.00414 D29 0.00274 -0.00004 0.00000 -0.00870 -0.00849 -0.00575 D30 -3.13208 -0.00013 0.00000 -0.01573 -0.01553 3.13558 D31 3.13699 0.00007 0.00000 -0.00513 -0.00513 3.13187 D32 0.00217 -0.00002 0.00000 -0.01216 -0.01216 -0.00999 D33 0.02823 -0.00013 0.00000 -0.02309 -0.02303 0.00520 D34 -3.13064 -0.00014 0.00000 -0.02152 -0.02169 3.13085 D35 -3.12035 -0.00004 0.00000 -0.01598 -0.01577 -3.13612 D36 0.00397 -0.00006 0.00000 -0.01441 -0.01443 -0.01046 D37 0.88589 -0.00023 0.00000 0.05542 0.05676 0.94265 D38 -1.04320 0.00025 0.00000 0.21463 0.21344 -0.82976 D39 2.68165 -0.00006 0.00000 0.15409 0.15542 2.83708 D40 -1.27251 -0.00032 0.00000 0.06433 0.06448 -1.20803 D41 3.08158 0.00015 0.00000 0.22355 0.22116 -2.98044 D42 0.52325 -0.00016 0.00000 0.16301 0.16315 0.68640 D43 3.07277 -0.00042 0.00000 0.06858 0.06942 -3.14100 D44 1.14367 0.00005 0.00000 0.22779 0.22610 1.36977 D45 -1.41466 -0.00026 0.00000 0.16725 0.16809 -1.24657 D46 -0.88704 0.00005 0.00000 -0.06192 -0.06220 -0.94925 D47 0.99093 0.00001 0.00000 -0.10941 -0.10611 0.88482 D48 -2.68854 -0.00013 0.00000 -0.09283 -0.09295 -2.78149 D49 1.27520 0.00030 0.00000 -0.08932 -0.09025 1.18495 D50 -3.13001 0.00025 0.00000 -0.13682 -0.13415 3.01902 D51 -0.52630 0.00011 0.00000 -0.12023 -0.12100 -0.64729 D52 -3.07949 0.00036 0.00000 -0.05819 -0.05956 -3.13905 D53 -1.20151 0.00032 0.00000 -0.10568 -0.10346 -1.30498 D54 1.40220 0.00018 0.00000 -0.08910 -0.09031 1.31189 Item Value Threshold Converged? Maximum Force 0.008560 0.000450 NO RMS Force 0.001391 0.000300 NO Maximum Displacement 0.631670 0.001800 NO RMS Displacement 0.103086 0.001200 NO Predicted change in Energy=-1.600197D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.759339 -0.712202 -0.505459 2 6 0 0.778600 0.733292 -0.451571 3 6 0 1.950366 1.388675 0.145977 4 6 0 2.988094 0.676057 0.595382 5 6 0 2.980342 -0.785073 0.519691 6 6 0 1.933037 -1.437124 0.005799 7 6 0 -0.411166 -1.354163 -0.820941 8 6 0 -0.378373 1.415292 -0.729090 9 1 0 1.930038 2.477837 0.190254 10 1 0 3.868662 1.145398 1.033965 11 1 0 3.859916 -1.305839 0.898260 12 1 0 1.905706 -2.524216 -0.071344 13 1 0 -1.147294 -0.932596 -1.498141 14 1 0 -1.087831 1.071126 -1.476735 15 16 0 -1.542012 0.034871 0.777903 16 8 0 -0.799852 0.046383 1.992543 17 8 0 -2.944871 0.015690 0.552075 18 1 0 -0.514907 2.461351 -0.488525 19 1 0 -0.560521 -2.415007 -0.671968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446626 0.000000 3 C 2.501319 1.469566 0.000000 4 C 2.847185 2.445659 1.336663 0.000000 5 C 2.447263 2.845426 2.434274 1.463110 0.000000 6 C 1.471212 2.500523 2.829326 2.434396 1.336451 7 C 1.371760 2.430936 3.746322 4.205085 3.691000 8 C 2.422938 1.371397 2.487866 3.692397 4.205000 9 H 3.468558 2.186592 1.090251 2.128385 3.443581 10 H 3.935530 3.453278 2.127808 1.089971 2.186392 11 H 3.454911 3.933778 3.387140 2.186258 1.090029 12 H 2.187696 3.467896 3.919176 3.443521 2.128093 13 H 2.160842 2.753100 4.205582 4.906326 4.596823 14 H 2.745117 2.156075 3.458999 4.589434 4.897062 15 S 2.738859 2.717469 3.798528 4.578896 4.603331 16 O 3.040813 2.989490 3.574249 4.086206 4.141313 17 O 3.920380 3.922563 5.100329 5.969760 5.979166 18 H 3.419857 2.158869 2.762390 4.078375 4.875708 19 H 2.160857 3.428354 4.630506 4.873759 4.076082 6 7 8 9 10 6 C 0.000000 7 C 2.487101 0.000000 8 C 3.744190 2.771173 0.000000 9 H 3.919304 4.603040 2.702398 0.000000 10 H 3.387209 5.292014 4.606356 2.499101 0.000000 11 H 2.127577 4.604360 5.293007 4.306032 2.455007 12 H 1.090169 2.701632 4.601019 5.008948 4.305923 13 H 3.464797 1.085450 2.587520 4.894047 5.990779 14 H 4.197006 2.601916 1.086625 3.723603 5.556613 15 S 3.852126 2.400943 2.351733 4.285854 5.529397 16 O 3.690072 3.166749 3.075524 4.075845 4.890985 17 O 5.118894 3.190820 3.191737 5.473374 6.923344 18 H 4.629783 3.831372 1.082013 2.537473 4.823421 19 H 2.762872 1.081614 3.835054 5.557539 5.933326 11 12 13 14 15 11 H 0.000000 12 H 2.498702 0.000000 13 H 5.563650 3.726904 0.000000 14 H 5.980866 4.884964 2.004718 0.000000 15 S 5.567119 4.376860 2.504430 2.522597 0.000000 16 O 4.973871 4.264699 3.641976 3.628900 1.423476 17 O 6.940563 5.510706 2.886853 2.945949 1.421050 18 H 5.937505 5.557813 3.596959 1.799313 2.923455 19 H 4.820388 2.540660 1.795663 3.616466 3.011204 16 17 18 19 16 O 0.000000 17 O 2.583989 0.000000 18 H 3.474041 3.601226 0.000000 19 H 3.635291 3.618245 4.880020 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 0.628272 -0.781019 -0.649982 2 6 0 0.614316 0.661961 -0.751673 3 6 0 1.729976 1.409305 -0.154677 4 6 0 2.749794 0.777485 0.434765 5 6 0 2.777005 -0.683045 0.517256 6 6 0 1.779858 -1.414733 0.010867 7 6 0 -0.505211 -1.484917 -0.968522 8 6 0 -0.535291 1.278395 -1.174923 9 1 0 1.684458 2.496006 -0.229889 10 1 0 3.589371 1.314959 0.875524 11 1 0 3.639852 -1.136083 1.005532 12 1 0 1.779981 -2.504193 0.050197 13 1 0 -1.203020 -1.158365 -1.733133 14 1 0 -1.186129 0.837092 -1.924867 15 16 0 -1.768330 0.035018 0.394878 16 8 0 -1.109200 0.196377 1.646195 17 8 0 -3.152324 -0.046720 0.083010 18 1 0 -0.708938 2.339984 -1.058190 19 1 0 -0.642428 -2.527537 -0.715533 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9938853 0.7308259 0.6852684 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.9480248087 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_guessts_tsberny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997985 0.061806 -0.013419 -0.005132 Ang= 7.28 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) = 0.688854738536E-02 A.U. after 18 cycles NFock= 17 Conv=0.27D-08 -V/T= 1.0002 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 0.004817368 -0.016561630 0.000396127 2 6 0.005316408 0.013649103 0.003595017 3 6 -0.018888570 0.008049513 -0.009572043 4 6 0.014584362 -0.015003815 0.006269327 5 6 0.015004532 0.014174053 0.007138676 6 6 -0.019650693 -0.006752930 -0.009883900 7 6 0.003101872 -0.001784584 -0.001892370 8 6 0.001076682 0.004986291 -0.003124049 9 1 -0.000164464 0.000047404 0.000101412 10 1 0.000178206 -0.000094355 0.000051580 11 1 0.000174564 0.000087607 0.000089944 12 1 -0.000340300 -0.000054031 0.000387045 13 1 -0.001649010 -0.001448513 -0.000350157 14 1 -0.002122675 0.001145286 0.000432179 15 16 -0.000087013 -0.000854460 0.001300683 16 8 -0.003257390 -0.000397607 0.003863459 17 8 -0.000800662 0.000434125 0.000057819 18 1 0.001357417 0.000251539 0.000232317 19 1 0.001349365 0.000127005 0.000906935 ------------------------------------------------------------------- Cartesian Forces: Max 0.019650693 RMS 0.006778434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019011136 RMS 0.003196042 Search for a saddle point. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04901 0.00062 0.00500 0.01138 0.01211 Eigenvalues --- 0.01309 0.01437 0.01694 0.01834 0.02292 Eigenvalues --- 0.02513 0.02684 0.02754 0.02958 0.03224 Eigenvalues --- 0.03498 0.03557 0.03662 0.04798 0.05341 Eigenvalues --- 0.05495 0.05625 0.05778 0.06919 0.09942 Eigenvalues --- 0.10206 0.10910 0.11269 0.11436 0.11654 Eigenvalues --- 0.14997 0.15417 0.16020 0.25440 0.25624 Eigenvalues --- 0.25701 0.26157 0.26703 0.27003 0.27149 Eigenvalues --- 0.27858 0.28132 0.36388 0.39470 0.46101 Eigenvalues --- 0.49524 0.51381 0.52038 0.53421 0.53992 Eigenvalues --- 0.68616 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 D9 1 -0.68682 -0.45115 -0.25126 -0.24992 0.16613 D12 A31 A28 D10 D13 1 0.16588 0.15875 0.15089 0.10955 0.10931 RFO step: Lambda0=1.460969726D-04 Lambda=-4.96215023D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05728399 RMS(Int)= 0.00215201 Iteration 2 RMS(Cart)= 0.00219778 RMS(Int)= 0.00034219 Iteration 3 RMS(Cart)= 0.00000212 RMS(Int)= 0.00034218 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73373 0.01359 0.00000 0.03603 0.03575 2.76947 R2 2.78019 -0.00589 0.00000 -0.03278 -0.03284 2.74735 R3 2.59225 -0.00095 0.00000 0.00404 0.00407 2.59632 R4 2.77708 -0.00541 0.00000 -0.03032 -0.03038 2.74670 R5 2.59156 0.00208 0.00000 0.00845 0.00826 2.59983 R6 2.52593 0.01901 0.00000 0.04177 0.04183 2.56776 R7 2.06028 0.00005 0.00000 -0.00095 -0.00095 2.05932 R8 2.76488 -0.00514 0.00000 -0.03307 -0.03295 2.73193 R9 2.05975 0.00012 0.00000 -0.00099 -0.00099 2.05876 R10 2.52553 0.01901 0.00000 0.04203 0.04210 2.56762 R11 2.05986 0.00013 0.00000 -0.00102 -0.00102 2.05884 R12 2.06012 0.00004 0.00000 -0.00089 -0.00089 2.05923 R13 2.05120 0.00077 0.00000 0.00245 0.00245 2.05365 R14 4.53712 0.00479 0.00000 -0.02480 -0.02476 4.51237 R15 2.04395 -0.00019 0.00000 0.00022 0.00022 2.04417 R16 2.05342 0.00073 0.00000 0.00065 0.00065 2.05407 R17 4.44413 0.00549 0.00000 0.01901 0.01916 4.46329 R18 2.04471 0.00012 0.00000 0.00169 0.00169 2.04640 R19 2.68998 0.00160 0.00000 0.00232 0.00232 2.69230 R20 2.68539 0.00078 0.00000 0.00572 0.00572 2.69111 A1 2.05871 0.00095 0.00000 0.00100 0.00099 2.05970 A2 2.08007 -0.00069 0.00000 0.00226 0.00168 2.08175 A3 2.12947 -0.00030 0.00000 -0.00248 -0.00189 2.12757 A4 2.06166 0.00057 0.00000 -0.00242 -0.00228 2.05938 A5 2.06934 -0.00010 0.00000 0.01197 0.01117 2.08051 A6 2.13316 -0.00047 0.00000 -0.00738 -0.00679 2.12637 A7 2.11529 -0.00022 0.00000 0.00298 0.00281 2.11810 A8 2.03440 0.00000 0.00000 0.01172 0.01180 2.04620 A9 2.13344 0.00022 0.00000 -0.01470 -0.01461 2.11882 A10 2.10703 -0.00052 0.00000 -0.00151 -0.00149 2.10554 A11 2.13285 0.00043 0.00000 -0.01175 -0.01176 2.12109 A12 2.04330 0.00009 0.00000 0.01326 0.01325 2.05654 A13 2.10747 -0.00053 0.00000 -0.00192 -0.00189 2.10558 A14 2.04302 0.00009 0.00000 0.01351 0.01349 2.05651 A15 2.13270 0.00044 0.00000 -0.01159 -0.01160 2.12109 A16 2.11577 -0.00025 0.00000 0.00220 0.00205 2.11781 A17 2.03393 -0.00003 0.00000 0.01193 0.01200 2.04594 A18 2.13338 0.00027 0.00000 -0.01413 -0.01406 2.11933 A19 2.14172 0.00057 0.00000 0.00495 0.00472 2.14643 A20 1.54880 0.00104 0.00000 0.02736 0.02717 1.57597 A21 2.14736 -0.00063 0.00000 -0.01079 -0.01069 2.13667 A22 1.44179 -0.00084 0.00000 -0.00118 -0.00122 1.44056 A23 1.95326 -0.00007 0.00000 0.00034 0.00029 1.95355 A24 1.99399 0.00028 0.00000 -0.00875 -0.00855 1.98544 A25 2.13239 0.00034 0.00000 0.01615 0.01608 2.14847 A26 1.56665 0.00004 0.00000 0.01955 0.01899 1.58565 A27 2.14390 -0.00016 0.00000 -0.01455 -0.01460 2.12930 A28 1.50267 -0.00128 0.00000 -0.03047 -0.03010 1.47257 A29 1.95713 -0.00018 0.00000 -0.00427 -0.00410 1.95303 A30 1.94182 0.00125 0.00000 0.02052 0.02079 1.96261 A31 1.24487 0.00174 0.00000 0.02143 0.02052 1.26539 A32 1.90428 0.00117 0.00000 0.04520 0.04342 1.94770 A33 1.92979 0.00004 0.00000 -0.02814 -0.02783 1.90196 A34 1.85883 0.00186 0.00000 0.07381 0.07285 1.93169 A35 1.97638 -0.00073 0.00000 -0.04775 -0.04765 1.92873 A36 2.27892 -0.00206 0.00000 -0.03384 -0.03305 2.24587 D1 -0.03095 0.00026 0.00000 0.01704 0.01712 -0.01383 D2 -2.96890 0.00030 0.00000 0.00649 0.00647 -2.96243 D3 2.92961 0.00003 0.00000 0.02147 0.02165 2.95126 D4 -0.00834 0.00007 0.00000 0.01091 0.01100 0.00265 D5 0.01365 -0.00038 0.00000 -0.01808 -0.01813 -0.00449 D6 -3.11288 -0.00042 0.00000 -0.01756 -0.01757 -3.13045 D7 -2.94148 -0.00011 0.00000 -0.02317 -0.02319 -2.96467 D8 0.21518 -0.00014 0.00000 -0.02266 -0.02263 0.19255 D9 0.56799 0.00071 0.00000 0.03649 0.03649 0.60448 D10 -0.83495 0.00111 0.00000 0.02063 0.02068 -0.81427 D11 -2.90147 0.00021 0.00000 0.01507 0.01513 -2.88634 D12 -2.76228 0.00061 0.00000 0.04151 0.04154 -2.72074 D13 2.11797 0.00101 0.00000 0.02565 0.02572 2.14370 D14 0.05145 0.00011 0.00000 0.02009 0.02018 0.07162 D15 0.03143 -0.00010 0.00000 -0.00709 -0.00707 0.02436 D16 -3.12243 0.00000 0.00000 -0.00706 -0.00699 -3.12941 D17 2.96150 -0.00009 0.00000 0.00629 0.00612 2.96761 D18 -0.19236 0.00001 0.00000 0.00632 0.00620 -0.18617 D19 -0.61904 0.00006 0.00000 -0.02152 -0.02139 -0.64043 D20 0.86863 -0.00145 0.00000 -0.04613 -0.04586 0.82276 D21 2.88263 0.00007 0.00000 -0.01139 -0.01151 2.87112 D22 2.73497 -0.00002 0.00000 -0.03327 -0.03314 2.70183 D23 -2.06055 -0.00153 0.00000 -0.05788 -0.05761 -2.11815 D24 -0.04654 -0.00002 0.00000 -0.02315 -0.02326 -0.06980 D25 -0.01302 -0.00007 0.00000 -0.00327 -0.00326 -0.01628 D26 3.13276 0.00001 0.00000 -0.00214 -0.00210 3.13066 D27 3.14155 -0.00018 0.00000 -0.00351 -0.00355 3.13800 D28 0.00414 -0.00009 0.00000 -0.00237 -0.00238 0.00176 D29 -0.00575 -0.00001 0.00000 0.00270 0.00276 -0.00299 D30 3.13558 0.00013 0.00000 0.00527 0.00534 3.14092 D31 3.13187 -0.00009 0.00000 0.00157 0.00158 3.13345 D32 -0.00999 0.00005 0.00000 0.00413 0.00416 -0.00583 D33 0.00520 0.00020 0.00000 0.00808 0.00813 0.01332 D34 3.13085 0.00024 0.00000 0.00777 0.00777 3.13863 D35 -3.13612 0.00006 0.00000 0.00538 0.00545 -3.13067 D36 -0.01046 0.00010 0.00000 0.00507 0.00509 -0.00537 D37 0.94265 0.00011 0.00000 -0.03153 -0.03126 0.91139 D38 -0.82976 -0.00211 0.00000 -0.10594 -0.10656 -0.93632 D39 2.83708 -0.00021 0.00000 -0.07117 -0.07104 2.76603 D40 -1.20803 -0.00039 0.00000 -0.03205 -0.03177 -1.23979 D41 -2.98044 -0.00261 0.00000 -0.10645 -0.10707 -3.08751 D42 0.68640 -0.00071 0.00000 -0.07169 -0.07155 0.61485 D43 -3.14100 0.00003 0.00000 -0.03163 -0.03131 3.11087 D44 1.36977 -0.00218 0.00000 -0.10604 -0.10662 1.26315 D45 -1.24657 -0.00028 0.00000 -0.07127 -0.07110 -1.31767 D46 -0.94925 0.00088 0.00000 0.03909 0.03893 -0.91032 D47 0.88482 0.00201 0.00000 0.07247 0.07353 0.95835 D48 -2.78149 0.00004 0.00000 0.05161 0.05176 -2.72973 D49 1.18495 0.00128 0.00000 0.05513 0.05469 1.23964 D50 3.01902 0.00241 0.00000 0.08851 0.08928 3.10830 D51 -0.64729 0.00044 0.00000 0.06765 0.06752 -0.57977 D52 -3.13905 0.00069 0.00000 0.04033 0.03973 -3.09932 D53 -1.30498 0.00182 0.00000 0.07371 0.07433 -1.23065 D54 1.31189 -0.00014 0.00000 0.05285 0.05256 1.36446 Item Value Threshold Converged? Maximum Force 0.019011 0.000450 NO RMS Force 0.003196 0.000300 NO Maximum Displacement 0.359887 0.001800 NO RMS Displacement 0.057435 0.001200 NO Predicted change in Energy=-2.718079D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.766738 -0.720738 -0.482941 2 6 0 0.785593 0.743818 -0.432620 3 6 0 1.961728 1.392269 0.123129 4 6 0 3.027679 0.670755 0.558444 5 6 0 3.013493 -0.773625 0.498901 6 6 0 1.932643 -1.435947 0.009784 7 6 0 -0.406441 -1.367468 -0.787946 8 6 0 -0.373440 1.439274 -0.688988 9 1 0 1.957814 2.481192 0.165328 10 1 0 3.914706 1.154321 0.966178 11 1 0 3.892829 -1.306205 0.859612 12 1 0 1.909272 -2.524091 -0.043527 13 1 0 -1.137432 -0.968839 -1.486349 14 1 0 -1.101201 1.126268 -1.433224 15 16 0 -1.586872 0.019240 0.756533 16 8 0 -0.990296 -0.010617 2.049975 17 8 0 -2.969087 0.021666 0.413808 18 1 0 -0.484325 2.485002 -0.430440 19 1 0 -0.546127 -2.426525 -0.617580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465541 0.000000 3 C 2.502023 1.453491 0.000000 4 C 2.851770 2.452447 1.358799 0.000000 5 C 2.452493 2.851999 2.436906 1.445676 0.000000 6 C 1.453835 2.502562 2.830635 2.436868 1.358729 7 C 1.373913 2.450455 3.748924 4.214298 3.701970 8 C 2.451146 1.375770 2.472802 3.703285 4.216553 9 H 3.477250 2.179475 1.089747 2.139353 3.437959 10 H 3.940240 3.452027 2.140438 1.089449 2.178877 11 H 3.452197 3.940478 3.399018 2.178889 1.089489 12 H 2.179575 3.477538 3.920255 3.438058 2.139547 13 H 2.166621 2.782367 4.215453 4.921139 4.605379 14 H 2.793505 2.169671 3.445943 4.606722 4.926805 15 S 2.761040 2.750943 3.857326 4.664525 4.675293 16 O 3.163401 3.144238 3.794110 4.339708 4.361002 17 O 3.913019 3.916066 5.126010 6.033527 6.035810 18 H 3.441611 2.155092 2.735631 4.074747 4.870016 19 H 2.156722 3.443655 4.628301 4.873219 4.080381 6 7 8 9 10 6 C 0.000000 7 C 2.472323 0.000000 8 C 3.751426 2.808680 0.000000 9 H 3.920306 4.616342 2.692619 0.000000 10 H 3.398933 5.301762 4.605320 2.496272 0.000000 11 H 2.140414 4.604555 5.304420 4.309372 2.462930 12 H 1.089700 2.693412 4.619053 5.009873 4.309522 13 H 3.447023 1.086747 2.649241 4.920498 6.003898 14 H 4.225095 2.667919 1.086966 3.707932 5.560327 15 S 3.881003 2.387842 2.361873 4.356091 5.621362 16 O 3.838947 3.199332 3.159844 4.295621 5.156621 17 O 5.129798 3.152944 3.156446 5.512292 6.998187 18 H 4.627026 3.869806 1.082908 2.513762 4.803408 19 H 2.742103 1.081729 3.870312 5.564921 5.935467 11 12 13 14 15 11 H 0.000000 12 H 2.496678 0.000000 13 H 5.560655 3.712540 0.000000 14 H 6.009523 4.931463 2.096094 0.000000 15 S 5.638666 4.396777 2.491751 2.501284 0.000000 16 O 5.190417 4.371247 3.666801 3.665717 1.424705 17 O 7.003419 5.521632 2.818982 2.849678 1.424074 18 H 5.932703 5.565071 3.670220 1.797851 2.950338 19 H 4.810566 2.523498 1.797011 3.687237 2.992173 16 17 18 19 16 O 0.000000 17 O 2.567820 0.000000 18 H 3.554797 3.599281 0.000000 19 H 3.626257 3.595571 4.915479 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 0.649442 -0.755717 -0.650304 2 6 0 0.643300 0.709197 -0.692749 3 6 0 1.768923 1.413566 -0.101587 4 6 0 2.813003 0.741262 0.449991 5 6 0 2.824138 -0.704011 0.482278 6 6 0 1.789201 -1.416218 -0.035224 7 6 0 -0.490448 -1.442538 -0.991722 8 6 0 -0.505517 1.364989 -1.070768 9 1 0 1.746140 2.502715 -0.129592 10 1 0 3.662797 1.266295 0.884835 11 1 0 3.684402 -1.196032 0.934878 12 1 0 1.785517 -2.505808 -0.020174 13 1 0 -1.177615 -1.102604 -1.761960 14 1 0 -1.175874 0.992004 -1.840833 15 16 0 -1.794209 0.015901 0.377568 16 8 0 -1.287331 0.078822 1.707568 17 8 0 -3.149565 -0.029514 -0.057098 18 1 0 -0.649205 2.422614 -0.887815 19 1 0 -0.625921 -2.491242 -0.763677 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9952314 0.7117607 0.6660437 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.3715055719 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_guessts_tsberny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999670 -0.024542 0.007513 0.001295 Ang= -2.95 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) = 0.443779710423E-02 A.U. after 15 cycles NFock= 14 Conv=0.80D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001917113 0.001764264 -0.000996225 2 6 -0.002820426 -0.001691367 0.000184815 3 6 0.004178426 -0.001298348 0.001593358 4 6 -0.003047070 0.003125839 -0.001103226 5 6 -0.003034562 -0.003005928 -0.001664479 6 6 0.004310550 0.001122103 0.001789921 7 6 0.001004404 0.001684387 -0.001380399 8 6 0.001731030 -0.000532554 -0.001500450 9 1 0.000116667 -0.000024929 0.000055784 10 1 -0.000033613 0.000097142 -0.000133632 11 1 -0.000067406 -0.000082276 -0.000076140 12 1 0.000009441 0.000016157 0.000285290 13 1 -0.000720322 -0.001172401 0.000136103 14 1 -0.000656937 0.000515095 0.000676471 15 16 0.000533811 -0.000679392 0.001084542 16 8 -0.000970640 -0.000012641 0.000727080 17 8 -0.000174083 0.000351020 -0.000781251 18 1 0.000747536 -0.000066885 0.000335262 19 1 0.000810306 -0.000109284 0.000767173 ------------------------------------------------------------------- Cartesian Forces: Max 0.004310550 RMS 0.001482229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003932994 RMS 0.000679265 Search for a saddle point. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04674 -0.00446 0.00513 0.01138 0.01203 Eigenvalues --- 0.01293 0.01441 0.01651 0.01815 0.02296 Eigenvalues --- 0.02530 0.02689 0.02758 0.02960 0.03238 Eigenvalues --- 0.03516 0.03596 0.03663 0.04816 0.05340 Eigenvalues --- 0.05496 0.05622 0.05812 0.06856 0.10166 Eigenvalues --- 0.10360 0.10910 0.11298 0.11454 0.11638 Eigenvalues --- 0.15013 0.15434 0.16057 0.25608 0.25688 Eigenvalues --- 0.26093 0.26167 0.26915 0.27033 0.27497 Eigenvalues --- 0.28132 0.28200 0.36585 0.39561 0.46407 Eigenvalues --- 0.49525 0.51383 0.52075 0.53428 0.53994 Eigenvalues --- 0.69009 Eigenvectors required to have negative eigenvalues: R17 R14 D22 D19 D9 1 -0.69031 -0.45753 -0.24507 -0.24223 0.17323 D12 A31 A28 D10 D13 1 0.16784 0.15617 0.15264 0.10648 0.10110 RFO step: Lambda0=4.469171354D-05 Lambda=-6.02665057D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.957 Iteration 1 RMS(Cart)= 0.09923863 RMS(Int)= 0.00697472 Iteration 2 RMS(Cart)= 0.00713358 RMS(Int)= 0.00098995 Iteration 3 RMS(Cart)= 0.00004926 RMS(Int)= 0.00098896 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00098896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76947 -0.00154 0.00000 -0.05568 -0.05663 2.71284 R2 2.74735 0.00143 0.00000 0.03793 0.03788 2.78523 R3 2.59632 -0.00104 0.00000 0.00094 0.00126 2.59758 R4 2.74670 0.00137 0.00000 0.04171 0.04158 2.78828 R5 2.59983 -0.00136 0.00000 -0.01100 -0.01208 2.58775 R6 2.56776 -0.00385 0.00000 -0.05221 -0.05217 2.51559 R7 2.05932 -0.00002 0.00000 0.00126 0.00126 2.06059 R8 2.73193 0.00131 0.00000 0.03283 0.03303 2.76496 R9 2.05876 -0.00003 0.00000 0.00119 0.00119 2.05995 R10 2.56762 -0.00393 0.00000 -0.05178 -0.05163 2.51600 R11 2.05884 -0.00004 0.00000 0.00111 0.00111 2.05994 R12 2.05923 -0.00003 0.00000 0.00159 0.00159 2.06082 R13 2.05365 -0.00003 0.00000 -0.00218 -0.00218 2.05148 R14 4.51237 0.00045 0.00000 -0.10270 -0.10275 4.40961 R15 2.04417 0.00012 0.00000 0.00768 0.00768 2.05186 R16 2.05407 -0.00017 0.00000 -0.00573 -0.00573 2.04834 R17 4.46329 0.00075 0.00000 0.07388 0.07481 4.53810 R18 2.04640 -0.00006 0.00000 0.00430 0.00430 2.05070 R19 2.69230 0.00025 0.00000 -0.00155 -0.00155 2.69075 R20 2.69111 0.00036 0.00000 0.00890 0.00890 2.70001 A1 2.05970 -0.00026 0.00000 -0.00006 -0.00050 2.05920 A2 2.08175 0.00014 0.00000 0.02019 0.01942 2.10117 A3 2.12757 0.00014 0.00000 -0.02097 -0.01974 2.10783 A4 2.05938 -0.00025 0.00000 -0.00212 -0.00153 2.05784 A5 2.08051 0.00027 0.00000 0.02794 0.02601 2.10651 A6 2.12637 0.00004 0.00000 -0.02178 -0.02073 2.10564 A7 2.11810 -0.00001 0.00000 0.00187 0.00138 2.11948 A8 2.04620 0.00014 0.00000 -0.01091 -0.01070 2.03550 A9 2.11882 -0.00013 0.00000 0.00892 0.00914 2.12797 A10 2.10554 0.00027 0.00000 -0.00081 -0.00098 2.10456 A11 2.12109 -0.00026 0.00000 0.00996 0.01005 2.13114 A12 2.05654 -0.00001 0.00000 -0.00915 -0.00906 2.04748 A13 2.10558 0.00026 0.00000 -0.00096 -0.00101 2.10457 A14 2.05651 -0.00001 0.00000 -0.00897 -0.00895 2.04756 A15 2.12109 -0.00025 0.00000 0.00992 0.00995 2.13104 A16 2.11781 0.00000 0.00000 0.00191 0.00158 2.11939 A17 2.04594 0.00013 0.00000 -0.01013 -0.00997 2.03597 A18 2.11933 -0.00013 0.00000 0.00814 0.00830 2.12762 A19 2.14643 0.00040 0.00000 0.03045 0.02917 2.17560 A20 1.57597 0.00020 0.00000 0.04316 0.04343 1.61939 A21 2.13667 -0.00027 0.00000 -0.03474 -0.03490 2.10178 A22 1.44056 0.00014 0.00000 0.03349 0.03139 1.47195 A23 1.95355 -0.00014 0.00000 -0.00663 -0.00599 1.94756 A24 1.98544 -0.00019 0.00000 -0.03518 -0.03433 1.95110 A25 2.14847 0.00025 0.00000 0.04280 0.04187 2.19035 A26 1.58565 0.00018 0.00000 0.01304 0.01169 1.59734 A27 2.12930 -0.00022 0.00000 -0.02791 -0.02768 2.10163 A28 1.47257 -0.00030 0.00000 -0.06986 -0.06753 1.40504 A29 1.95303 0.00001 0.00000 -0.00430 -0.00390 1.94912 A30 1.96261 0.00004 0.00000 0.03461 0.03500 1.99760 A31 1.26539 -0.00069 0.00000 0.01841 0.01554 1.28093 A32 1.94770 0.00042 0.00000 0.06459 0.06009 2.00779 A33 1.90196 0.00014 0.00000 -0.06815 -0.06864 1.83332 A34 1.93169 0.00036 0.00000 0.13023 0.12848 2.06016 A35 1.92873 -0.00004 0.00000 -0.10950 -0.11000 1.81873 A36 2.24587 -0.00032 0.00000 -0.01874 -0.01600 2.22987 D1 -0.01383 0.00015 0.00000 0.03471 0.03514 0.02131 D2 -2.96243 -0.00016 0.00000 0.01445 0.01483 -2.94760 D3 2.95126 0.00029 0.00000 0.02726 0.02795 2.97921 D4 0.00265 -0.00002 0.00000 0.00700 0.00764 0.01029 D5 -0.00449 -0.00015 0.00000 -0.04665 -0.04722 -0.05171 D6 -3.13045 -0.00012 0.00000 -0.04140 -0.04168 3.11106 D7 -2.96467 -0.00029 0.00000 -0.04346 -0.04420 -3.00887 D8 0.19255 -0.00026 0.00000 -0.03821 -0.03865 0.15390 D9 0.60448 0.00006 0.00000 0.08598 0.08689 0.69137 D10 -0.81427 -0.00020 0.00000 0.02049 0.02144 -0.79283 D11 -2.88634 -0.00002 0.00000 0.04490 0.04524 -2.84110 D12 -2.72074 0.00016 0.00000 0.08064 0.08166 -2.63908 D13 2.14370 -0.00010 0.00000 0.01515 0.01621 2.15991 D14 0.07162 0.00008 0.00000 0.03956 0.04001 0.11163 D15 0.02436 -0.00007 0.00000 -0.00327 -0.00361 0.02075 D16 -3.12941 -0.00014 0.00000 -0.01468 -0.01463 3.13914 D17 2.96761 0.00027 0.00000 0.02343 0.02214 2.98975 D18 -0.18617 0.00020 0.00000 0.01202 0.01113 -0.17504 D19 -0.64043 0.00042 0.00000 0.00500 0.00568 -0.63476 D20 0.82276 0.00016 0.00000 -0.07233 -0.07157 0.75119 D21 2.87112 0.00026 0.00000 -0.03008 -0.03041 2.84071 D22 2.70183 0.00013 0.00000 -0.01862 -0.01758 2.68426 D23 -2.11815 -0.00013 0.00000 -0.09595 -0.09483 -2.21298 D24 -0.06980 -0.00003 0.00000 -0.05369 -0.05366 -0.12346 D25 -0.01628 -0.00001 0.00000 -0.01828 -0.01852 -0.03480 D26 3.13066 -0.00007 0.00000 -0.01946 -0.01945 3.11122 D27 3.13800 0.00006 0.00000 -0.00625 -0.00677 3.13123 D28 0.00176 0.00000 0.00000 -0.00743 -0.00770 -0.00594 D29 -0.00299 0.00001 0.00000 0.00718 0.00738 0.00439 D30 3.14092 0.00001 0.00000 0.01095 0.01098 -3.13129 D31 3.13345 0.00007 0.00000 0.00837 0.00832 -3.14142 D32 -0.00583 0.00006 0.00000 0.01214 0.01192 0.00609 D33 0.01332 0.00008 0.00000 0.02625 0.02621 0.03953 D34 3.13863 0.00004 0.00000 0.02062 0.02021 -3.12435 D35 -3.13067 0.00009 0.00000 0.02232 0.02241 -3.10826 D36 -0.00537 0.00005 0.00000 0.01668 0.01641 0.01104 D37 0.91139 -0.00028 0.00000 -0.06356 -0.06236 0.84904 D38 -0.93632 -0.00036 0.00000 -0.19842 -0.19922 -1.13555 D39 2.76603 -0.00054 0.00000 -0.16156 -0.16011 2.60592 D40 -1.23979 -0.00064 0.00000 -0.08508 -0.08512 -1.32492 D41 -3.08751 -0.00072 0.00000 -0.21994 -0.22199 2.97368 D42 0.61485 -0.00090 0.00000 -0.18309 -0.18288 0.43197 D43 3.11087 -0.00054 0.00000 -0.09100 -0.09009 3.02079 D44 1.26315 -0.00062 0.00000 -0.22586 -0.22695 1.03620 D45 -1.31767 -0.00080 0.00000 -0.18901 -0.18784 -1.50552 D46 -0.91032 0.00024 0.00000 0.06590 0.06527 -0.84504 D47 0.95835 0.00042 0.00000 0.11394 0.11594 1.07428 D48 -2.72973 0.00029 0.00000 0.10949 0.10860 -2.62113 D49 1.23964 0.00048 0.00000 0.11081 0.11039 1.35002 D50 3.10830 0.00066 0.00000 0.15885 0.16105 -3.01383 D51 -0.57977 0.00054 0.00000 0.15439 0.15371 -0.42606 D52 -3.09932 0.00038 0.00000 0.07978 0.07891 -3.02041 D53 -1.23065 0.00056 0.00000 0.12782 0.12957 -1.10108 D54 1.36446 0.00043 0.00000 0.12336 0.12223 1.48669 Item Value Threshold Converged? Maximum Force 0.003933 0.000450 NO RMS Force 0.000679 0.000300 NO Maximum Displacement 0.587265 0.001800 NO RMS Displacement 0.100317 0.001200 NO Predicted change in Energy=-3.383640D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.762078 -0.692059 -0.450170 2 6 0 0.787023 0.742631 -0.406362 3 6 0 2.008459 1.396894 0.100698 4 6 0 3.067521 0.687775 0.484898 5 6 0 3.034616 -0.774715 0.455576 6 6 0 1.946677 -1.419600 0.039448 7 6 0 -0.406920 -1.358964 -0.729721 8 6 0 -0.352327 1.468705 -0.629738 9 1 0 2.005696 2.487084 0.122667 10 1 0 3.985278 1.160502 0.834924 11 1 0 3.927744 -1.302006 0.791053 12 1 0 1.892954 -2.508702 0.023691 13 1 0 -1.136726 -1.042349 -1.468405 14 1 0 -1.132277 1.213971 -1.338051 15 16 0 -1.648840 -0.027385 0.729595 16 8 0 -1.301063 -0.153862 2.104551 17 8 0 -2.957873 0.026258 0.159524 18 1 0 -0.407698 2.510179 -0.329924 19 1 0 -0.507048 -2.414607 -0.496176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435575 0.000000 3 C 2.494122 1.475492 0.000000 4 C 2.844884 2.449087 1.331192 0.000000 5 C 2.447782 2.845514 2.427925 1.463153 0.000000 6 C 1.473878 2.493749 2.817837 2.428116 1.331409 7 C 1.374579 2.438598 3.757447 4.211435 3.686522 8 C 2.437835 1.369379 2.472247 3.680710 4.205023 9 H 3.461455 2.192750 1.090415 2.120424 3.436398 10 H 3.933506 3.456045 2.121976 1.090077 2.189230 11 H 3.454579 3.934270 3.382944 2.189279 1.090074 12 H 2.191716 3.461097 3.908062 3.436536 2.120525 13 H 2.182879 2.831059 4.278338 4.948173 4.601459 14 H 2.830170 2.184930 3.459434 4.608507 4.953278 15 S 2.765169 2.795845 3.974911 4.776546 4.750615 16 O 3.327583 3.386516 4.168119 4.734571 4.680031 17 O 3.837413 3.854563 5.152335 6.070325 6.053026 18 H 3.411328 2.134813 2.694932 4.007773 4.822557 19 H 2.140086 3.413332 4.605602 4.833717 4.017270 6 7 8 9 10 6 C 0.000000 7 C 2.476836 0.000000 8 C 3.751737 2.829962 0.000000 9 H 3.908015 4.619455 2.676468 0.000000 10 H 3.383135 5.299738 4.588578 2.487142 0.000000 11 H 2.122114 4.594052 5.292873 4.300955 2.463571 12 H 1.090540 2.679356 4.613894 4.998037 4.301043 13 H 3.453014 1.085594 2.761166 4.986303 6.032645 14 H 4.279387 2.741569 1.083937 3.688006 5.560041 15 S 3.916925 2.333467 2.401461 4.477337 5.758945 16 O 4.051488 3.207002 3.318005 4.673020 5.593292 17 O 5.114638 3.035944 3.080983 5.540220 7.067533 18 H 4.595941 3.889743 1.085183 2.455574 4.740964 19 H 2.701425 1.085796 3.888688 5.542871 5.893575 11 12 13 14 15 11 H 0.000000 12 H 2.487032 0.000000 13 H 5.551705 3.681780 0.000000 14 H 6.038795 4.986448 2.260087 0.000000 15 S 5.720728 4.381728 2.474594 2.466366 0.000000 16 O 5.512163 4.480736 3.685435 3.708230 1.423886 17 O 7.040940 5.474942 2.666205 2.643141 1.428785 18 H 5.880936 5.532378 3.801062 1.794851 3.016992 19 H 4.749970 2.457463 1.795777 3.777069 2.916339 16 17 18 19 16 O 0.000000 17 O 2.561365 0.000000 18 H 3.717779 3.593440 0.000000 19 H 3.536271 3.520555 4.928593 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 0.655453 -0.661008 -0.667892 2 6 0 0.683539 0.771247 -0.574444 3 6 0 1.869148 1.400153 0.038653 4 6 0 2.895453 0.671611 0.472236 5 6 0 2.858285 -0.788854 0.391741 6 6 0 1.799489 -1.412293 -0.121021 7 6 0 -0.493901 -1.310428 -1.050913 8 6 0 -0.434090 1.511954 -0.852753 9 1 0 1.869621 2.489014 0.096854 10 1 0 3.788384 1.126320 0.901398 11 1 0 3.723293 -1.332946 0.771197 12 1 0 1.742239 -2.499892 -0.176954 13 1 0 -1.168559 -0.964652 -1.827953 14 1 0 -1.163406 1.286041 -1.622155 15 16 0 -1.829526 -0.019539 0.361454 16 8 0 -1.579861 -0.193769 1.752411 17 8 0 -3.094981 0.061730 -0.296911 18 1 0 -0.505846 2.543288 -0.522868 19 1 0 -0.614827 -2.372523 -0.860433 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0152687 0.6897340 0.6432528 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1657050743 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_guessts_tsberny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998390 -0.055042 0.012054 0.006549 Ang= -6.50 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) = 0.621240962261E-02 A.U. after 18 cycles NFock= 17 Conv=0.53D-08 -V/T= 1.0002 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 0.005496683 -0.018171988 0.001998141 2 6 0.008280884 0.016509283 0.002747844 3 6 -0.025660647 0.010769839 -0.009560173 4 6 0.020327222 -0.018545569 0.007205624 5 6 0.021067315 0.017366822 0.008324005 6 6 -0.026185858 -0.009417879 -0.010303279 7 6 0.000198181 -0.003276149 0.000574684 8 6 -0.002119220 0.003705935 0.001268952 9 1 -0.000707918 0.000290187 -0.000195229 10 1 0.000537878 -0.000517878 0.000339457 11 1 0.000559337 0.000470484 0.000362057 12 1 -0.000623070 -0.000259534 -0.000404996 13 1 -0.000082957 0.001159004 0.000067924 14 1 0.000251761 -0.000736496 -0.000676802 15 16 -0.002712964 0.000191941 -0.000300603 16 8 0.001527488 0.000324738 -0.000675905 17 8 0.000881358 -0.000018170 0.000643558 18 1 -0.000703777 0.000295672 -0.000694530 19 1 -0.000331697 -0.000140244 -0.000720729 ------------------------------------------------------------------- Cartesian Forces: Max 0.026185858 RMS 0.008514718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026144625 RMS 0.004024825 Search for a saddle point. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04581 -0.01036 0.00609 0.00767 0.01139 Eigenvalues --- 0.01234 0.01438 0.01545 0.01790 0.02279 Eigenvalues --- 0.02528 0.02696 0.02756 0.02955 0.03166 Eigenvalues --- 0.03457 0.03571 0.03662 0.04569 0.05043 Eigenvalues --- 0.05431 0.05534 0.05763 0.06671 0.10417 Eigenvalues --- 0.10583 0.10911 0.11329 0.11489 0.11612 Eigenvalues --- 0.15036 0.15465 0.16089 0.25613 0.25691 Eigenvalues --- 0.26162 0.26337 0.26949 0.27049 0.27721 Eigenvalues --- 0.28131 0.32668 0.36796 0.39459 0.47644 Eigenvalues --- 0.49525 0.51390 0.52093 0.53440 0.53989 Eigenvalues --- 0.72729 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D22 D9 1 -0.65101 -0.50283 -0.22456 -0.22430 0.19253 D12 A28 A31 D51 A22 1 0.17299 0.15361 0.13759 -0.12125 0.10052 RFO step: Lambda0=1.684200507D-05 Lambda=-1.09257612D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.729 Iteration 1 RMS(Cart)= 0.06609932 RMS(Int)= 0.00290965 Iteration 2 RMS(Cart)= 0.00300146 RMS(Int)= 0.00082637 Iteration 3 RMS(Cart)= 0.00000592 RMS(Int)= 0.00082635 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71284 0.01567 0.00000 0.03976 0.03966 2.75251 R2 2.78523 -0.00623 0.00000 -0.02388 -0.02404 2.76119 R3 2.59758 0.00058 0.00000 -0.00413 -0.00475 2.59282 R4 2.78828 -0.00621 0.00000 -0.02649 -0.02641 2.76187 R5 2.58775 0.00290 0.00000 0.01416 0.01465 2.60240 R6 2.51559 0.02607 0.00000 0.05293 0.05312 2.56871 R7 2.06059 0.00029 0.00000 -0.00042 -0.00042 2.06016 R8 2.76496 -0.00564 0.00000 -0.02828 -0.02819 2.73677 R9 2.05995 0.00034 0.00000 -0.00125 -0.00125 2.05870 R10 2.51600 0.02614 0.00000 0.05175 0.05165 2.56765 R11 2.05994 0.00034 0.00000 -0.00126 -0.00126 2.05868 R12 2.06082 0.00030 0.00000 -0.00066 -0.00066 2.06016 R13 2.05148 0.00035 0.00000 -0.00699 -0.00699 2.04449 R14 4.40961 0.00144 0.00000 0.10220 0.10331 4.51293 R15 2.05186 0.00001 0.00000 0.00037 0.00037 2.05223 R16 2.04834 0.00043 0.00000 -0.00418 -0.00418 2.04416 R17 4.53810 0.00090 0.00000 -0.14097 -0.14204 4.39607 R18 2.05070 0.00013 0.00000 0.00833 0.00833 2.05903 R19 2.69075 -0.00031 0.00000 -0.00455 -0.00455 2.68620 R20 2.70001 -0.00106 0.00000 -0.00792 -0.00792 2.69209 A1 2.05920 0.00131 0.00000 -0.00027 0.00036 2.05955 A2 2.10117 -0.00051 0.00000 0.01800 0.01673 2.11790 A3 2.10783 -0.00088 0.00000 -0.01529 -0.01482 2.09302 A4 2.05784 0.00125 0.00000 -0.00209 -0.00274 2.05510 A5 2.10651 -0.00088 0.00000 0.01386 0.01293 2.11944 A6 2.10564 -0.00044 0.00000 -0.01844 -0.01769 2.08795 A7 2.11948 -0.00016 0.00000 0.00460 0.00469 2.12418 A8 2.03550 -0.00067 0.00000 -0.00336 -0.00340 2.03210 A9 2.12797 0.00084 0.00000 -0.00131 -0.00137 2.12659 A10 2.10456 -0.00109 0.00000 -0.00293 -0.00276 2.10180 A11 2.13114 0.00130 0.00000 0.00270 0.00262 2.13375 A12 2.04748 -0.00021 0.00000 0.00023 0.00015 2.04763 A13 2.10457 -0.00111 0.00000 -0.00372 -0.00386 2.10071 A14 2.04756 -0.00020 0.00000 0.00032 0.00038 2.04795 A15 2.13104 0.00130 0.00000 0.00343 0.00349 2.13453 A16 2.11939 -0.00020 0.00000 0.00326 0.00293 2.12232 A17 2.03597 -0.00064 0.00000 -0.00416 -0.00403 2.03194 A18 2.12762 0.00084 0.00000 0.00069 0.00085 2.12847 A19 2.17560 0.00015 0.00000 0.02734 0.02545 2.20106 A20 1.61939 -0.00082 0.00000 -0.01314 -0.01406 1.60533 A21 2.10178 -0.00017 0.00000 -0.00676 -0.00618 2.09559 A22 1.47195 -0.00072 0.00000 -0.05817 -0.05583 1.41612 A23 1.94756 0.00017 0.00000 -0.00331 -0.00327 1.94429 A24 1.95110 0.00126 0.00000 0.03034 0.02993 1.98103 A25 2.19035 -0.00029 0.00000 0.03170 0.03060 2.22095 A26 1.59734 -0.00103 0.00000 0.05232 0.05099 1.64833 A27 2.10163 0.00036 0.00000 -0.04676 -0.04671 2.05492 A28 1.40504 0.00004 0.00000 0.02006 0.01805 1.42309 A29 1.94912 -0.00003 0.00000 0.00458 0.00505 1.95417 A30 1.99760 0.00093 0.00000 -0.03100 -0.02872 1.96888 A31 1.28093 0.00361 0.00000 0.04004 0.03858 1.31951 A32 2.00779 -0.00121 0.00000 0.00215 0.00433 2.01212 A33 1.83332 -0.00068 0.00000 -0.02465 -0.02648 1.80684 A34 2.06016 -0.00118 0.00000 -0.15314 -0.15328 1.90689 A35 1.81873 -0.00081 0.00000 0.07154 0.07334 1.89207 A36 2.22987 0.00120 0.00000 0.05717 0.05679 2.28667 D1 0.02131 -0.00006 0.00000 0.01017 0.00938 0.03069 D2 -2.94760 0.00043 0.00000 0.05536 0.05475 -2.89285 D3 2.97921 -0.00062 0.00000 0.02331 0.02221 3.00141 D4 0.01029 -0.00013 0.00000 0.06850 0.06758 0.07788 D5 -0.05171 0.00007 0.00000 -0.02404 -0.02354 -0.07525 D6 3.11106 -0.00008 0.00000 -0.01292 -0.01288 3.09818 D7 -3.00887 0.00058 0.00000 -0.04090 -0.03963 -3.04850 D8 0.15390 0.00044 0.00000 -0.02978 -0.02896 0.12493 D9 0.69137 -0.00012 0.00000 -0.03908 -0.03974 0.65164 D10 -0.79283 0.00132 0.00000 0.04101 0.04004 -0.75279 D11 -2.84110 0.00041 0.00000 0.01563 0.01560 -2.82551 D12 -2.63908 -0.00046 0.00000 -0.02385 -0.02497 -2.66405 D13 2.15991 0.00098 0.00000 0.05624 0.05481 2.21471 D14 0.11163 0.00007 0.00000 0.03086 0.03036 0.14199 D15 0.02075 0.00011 0.00000 0.00696 0.00758 0.02833 D16 3.13914 0.00026 0.00000 0.00384 0.00402 -3.14002 D17 2.98975 -0.00043 0.00000 -0.03487 -0.03381 2.95594 D18 -0.17504 -0.00028 0.00000 -0.03799 -0.03737 -0.21241 D19 -0.63476 -0.00027 0.00000 -0.12776 -0.12862 -0.76337 D20 0.75119 -0.00094 0.00000 -0.06870 -0.07047 0.68072 D21 2.84071 -0.00040 0.00000 -0.08734 -0.08837 2.75235 D22 2.68426 0.00007 0.00000 -0.08307 -0.08396 2.60030 D23 -2.21298 -0.00060 0.00000 -0.02401 -0.02582 -2.23880 D24 -0.12346 -0.00005 0.00000 -0.04264 -0.04371 -0.16717 D25 -0.03480 0.00000 0.00000 -0.01135 -0.01131 -0.04611 D26 3.11122 0.00013 0.00000 -0.01418 -0.01438 3.09683 D27 3.13123 -0.00013 0.00000 -0.00804 -0.00754 3.12369 D28 -0.00594 0.00000 0.00000 -0.01088 -0.01062 -0.01656 D29 0.00439 0.00002 0.00000 -0.00241 -0.00274 0.00165 D30 -3.13129 0.00010 0.00000 -0.00905 -0.00911 -3.14040 D31 -3.14142 -0.00010 0.00000 0.00030 0.00020 -3.14122 D32 0.00609 -0.00002 0.00000 -0.00634 -0.00618 -0.00009 D33 0.03953 -0.00005 0.00000 0.02034 0.02042 0.05996 D34 -3.12435 0.00009 0.00000 0.00857 0.00911 -3.11524 D35 -3.10826 -0.00015 0.00000 0.02729 0.02711 -3.08115 D36 0.01104 -0.00001 0.00000 0.01553 0.01580 0.02684 D37 0.84904 0.00084 0.00000 -0.04672 -0.04689 0.80215 D38 -1.13555 0.00064 0.00000 0.10838 0.10874 -1.02681 D39 2.60592 0.00093 0.00000 0.04447 0.04412 2.65004 D40 -1.32492 0.00061 0.00000 -0.07588 -0.07658 -1.40150 D41 2.97368 0.00041 0.00000 0.07922 0.07905 3.05273 D42 0.43197 0.00071 0.00000 0.01531 0.01443 0.44640 D43 3.02079 0.00064 0.00000 -0.05105 -0.05138 2.96941 D44 1.03620 0.00044 0.00000 0.10405 0.10425 1.14045 D45 -1.50552 0.00074 0.00000 0.04014 0.03963 -1.46588 D46 -0.84504 -0.00050 0.00000 0.06944 0.06933 -0.77571 D47 1.07428 -0.00007 0.00000 0.10920 0.10782 1.18211 D48 -2.62113 -0.00070 0.00000 0.10577 0.10478 -2.51635 D49 1.35002 -0.00061 0.00000 0.09015 0.09139 1.44141 D50 -3.01383 -0.00018 0.00000 0.12992 0.12988 -2.88395 D51 -0.42606 -0.00080 0.00000 0.12648 0.12684 -0.29922 D52 -3.02041 -0.00064 0.00000 0.10416 0.10452 -2.91589 D53 -1.10108 -0.00021 0.00000 0.14393 0.14302 -0.95807 D54 1.48669 -0.00084 0.00000 0.14049 0.13998 1.62666 Item Value Threshold Converged? Maximum Force 0.026145 0.000450 NO RMS Force 0.004025 0.000300 NO Maximum Displacement 0.379870 0.001800 NO RMS Displacement 0.066137 0.001200 NO Predicted change in Energy=-4.626570D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.763797 -0.718196 -0.443716 2 6 0 0.780149 0.737618 -0.399884 3 6 0 1.991182 1.389967 0.093954 4 6 0 3.084399 0.675565 0.471060 5 6 0 3.058607 -0.772236 0.446608 6 6 0 1.941290 -1.432529 0.044365 7 6 0 -0.383725 -1.410594 -0.737544 8 6 0 -0.372251 1.474020 -0.561675 9 1 0 1.979528 2.479808 0.119002 10 1 0 4.005748 1.153726 0.801668 11 1 0 3.962015 -1.294086 0.760190 12 1 0 1.885078 -2.521255 0.038810 13 1 0 -1.138466 -1.118558 -1.455586 14 1 0 -1.153416 1.315398 -1.292936 15 16 0 -1.697061 0.007329 0.665256 16 8 0 -1.300654 0.047157 2.029760 17 8 0 -2.989679 -0.038098 0.068147 18 1 0 -0.385779 2.488513 -0.164393 19 1 0 -0.463490 -2.463799 -0.485007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456565 0.000000 3 C 2.497981 1.461518 0.000000 4 C 2.857373 2.464135 1.359303 0.000000 5 C 2.462062 2.861394 2.436982 1.448236 0.000000 6 C 1.461159 2.501028 2.823372 2.435739 1.358744 7 C 1.372063 2.466461 3.764932 4.223821 3.695858 8 C 2.471908 1.377131 2.454124 3.694929 4.222923 9 H 3.467259 2.177839 1.090192 2.144756 3.442023 10 H 3.945291 3.467184 2.148289 1.089415 2.175425 11 H 3.465492 3.949413 3.395908 2.175622 1.089407 12 H 2.177413 3.468944 3.913049 3.441637 2.145353 13 H 2.191523 2.870710 4.299821 4.976287 4.621006 14 H 2.921024 2.206818 3.437662 4.634668 5.012521 15 S 2.795001 2.793638 3.980102 4.831834 4.824097 16 O 3.311466 3.272560 4.048045 4.696076 4.709663 17 O 3.848782 3.877163 5.181603 6.129118 6.104421 18 H 3.417971 2.116715 2.631253 3.966449 4.782217 19 H 2.134261 3.435542 4.605662 4.832927 4.016772 6 7 8 9 10 6 C 0.000000 7 C 2.453071 0.000000 8 C 3.764011 2.889994 0.000000 9 H 3.913236 4.631832 2.646846 0.000000 10 H 3.394733 5.311533 4.596538 2.515968 0.000000 11 H 2.148232 4.598069 5.309953 4.310876 2.448554 12 H 1.090190 2.642680 4.627995 5.002598 4.310995 13 H 3.439960 1.081898 2.847390 5.014923 6.059819 14 H 4.349331 2.886506 1.081723 3.628327 5.570501 15 S 3.961855 2.388139 2.326298 4.464175 5.818494 16 O 4.079395 3.259412 3.100549 4.508701 5.557932 17 O 5.124398 3.053503 3.087735 5.570948 7.134038 18 H 4.564362 3.941008 1.089592 2.382240 4.690463 19 H 2.669591 1.085992 3.939622 5.547289 5.892038 11 12 13 14 15 11 H 0.000000 12 H 2.517935 0.000000 13 H 5.563755 3.652751 0.000000 14 H 6.098554 5.072071 2.439431 0.000000 15 S 5.807567 4.429209 2.465283 2.416839 0.000000 16 O 5.577313 4.550770 3.678700 3.559554 1.421477 17 O 7.098062 5.470849 2.629857 2.656381 1.424592 18 H 5.836628 5.504168 3.904444 1.799743 2.926440 19 H 4.743821 2.406960 1.790890 3.925694 2.991868 16 17 18 19 16 O 0.000000 17 O 2.589981 0.000000 18 H 3.407568 3.635675 0.000000 19 H 3.650999 3.545650 4.963288 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 0.664150 -0.757547 -0.570641 2 6 0 0.666418 0.697481 -0.637492 3 6 0 1.843176 1.400151 -0.130018 4 6 0 2.919661 0.729818 0.359409 5 6 0 2.906837 -0.715864 0.444429 6 6 0 1.818671 -1.418356 0.033840 7 6 0 -0.459884 -1.484183 -0.872476 8 6 0 -0.481185 1.405382 -0.917447 9 1 0 1.821443 2.488524 -0.189090 10 1 0 3.817562 1.242891 0.701978 11 1 0 3.795762 -1.201351 0.845579 12 1 0 1.771562 -2.504963 0.108552 13 1 0 -1.176272 -1.256739 -1.650653 14 1 0 -1.219624 1.182177 -1.675742 15 16 0 -1.859741 0.020095 0.344387 16 8 0 -1.539367 0.168268 1.721341 17 8 0 -3.117130 -0.086289 -0.316762 18 1 0 -0.524675 2.446879 -0.600265 19 1 0 -0.544999 -2.516058 -0.544806 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0472790 0.6873938 0.6335741 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 336.9208566818 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_guessts_tsberny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997928 0.064154 -0.002228 -0.004283 Ang= 7.38 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) = 0.617427593045E-02 A.U. after 18 cycles NFock= 17 Conv=0.35D-08 -V/T= 1.0002 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 0.002540974 0.001610688 -0.000506251 2 6 0.001818989 -0.002178217 0.003589853 3 6 0.002981670 -0.003710884 0.000406695 4 6 -0.004460201 0.001356569 -0.002188358 5 6 -0.004415763 -0.000909841 -0.001658470 6 6 0.003458708 0.003248244 0.000051840 7 6 -0.003854084 0.000306334 0.003048239 8 6 -0.001424278 0.000931386 0.001958183 9 1 0.001327790 -0.000371738 0.000483972 10 1 -0.000969738 0.000984286 0.000073003 11 1 -0.001132339 -0.000942866 0.000368467 12 1 0.001466479 0.000315049 0.000262183 13 1 0.000662426 0.001873438 -0.001569063 14 1 0.001816685 -0.001659251 -0.002703653 15 16 0.006626455 -0.001279133 -0.001314900 16 8 -0.002370766 -0.000923283 0.000901987 17 8 -0.000958907 0.000881781 0.002158374 18 1 -0.002398671 0.000621163 -0.002477493 19 1 -0.000715429 -0.000153724 -0.000884609 ------------------------------------------------------------------- Cartesian Forces: Max 0.006626455 RMS 0.002132136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006686563 RMS 0.001352772 Search for a saddle point. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04625 0.00474 0.00587 0.00936 0.01139 Eigenvalues --- 0.01237 0.01453 0.01555 0.01799 0.02282 Eigenvalues --- 0.02635 0.02756 0.02799 0.02956 0.03196 Eigenvalues --- 0.03484 0.03583 0.03766 0.04557 0.05131 Eigenvalues --- 0.05508 0.05570 0.05775 0.06734 0.10412 Eigenvalues --- 0.10732 0.10913 0.11325 0.11537 0.11588 Eigenvalues --- 0.15027 0.15451 0.16043 0.25612 0.25695 Eigenvalues --- 0.26167 0.26343 0.26951 0.27068 0.27724 Eigenvalues --- 0.28131 0.33314 0.37088 0.39464 0.48060 Eigenvalues --- 0.49525 0.51390 0.52100 0.53432 0.53978 Eigenvalues --- 0.74240 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D22 D9 1 -0.67504 -0.47533 -0.24989 -0.24161 0.18124 D12 A28 A31 D51 A22 1 0.16581 0.15611 0.14685 -0.09118 0.08842 RFO step: Lambda0=1.821414822D-04 Lambda=-3.44463341D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06112332 RMS(Int)= 0.00189898 Iteration 2 RMS(Cart)= 0.00234883 RMS(Int)= 0.00055872 Iteration 3 RMS(Cart)= 0.00000216 RMS(Int)= 0.00055871 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055871 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75251 -0.00244 0.00000 0.00411 0.00386 2.75637 R2 2.76119 -0.00120 0.00000 -0.00673 -0.00687 2.75432 R3 2.59282 0.00110 0.00000 0.00433 0.00398 2.59680 R4 2.76187 -0.00160 0.00000 -0.00629 -0.00627 2.75560 R5 2.60240 0.00123 0.00000 -0.00427 -0.00406 2.59834 R6 2.56871 -0.00669 0.00000 -0.00705 -0.00690 2.56181 R7 2.06016 -0.00037 0.00000 -0.00046 -0.00046 2.05970 R8 2.73677 -0.00105 0.00000 -0.00173 -0.00160 2.73517 R9 2.05870 -0.00037 0.00000 0.00007 0.00007 2.05877 R10 2.56765 -0.00641 0.00000 -0.00583 -0.00585 2.56181 R11 2.05868 -0.00038 0.00000 0.00005 0.00005 2.05874 R12 2.06016 -0.00039 0.00000 -0.00048 -0.00048 2.05968 R13 2.04449 0.00108 0.00000 0.00788 0.00788 2.05237 R14 4.51293 -0.00223 0.00000 -0.04885 -0.04803 4.46490 R15 2.05223 0.00000 0.00000 -0.00296 -0.00296 2.04927 R16 2.04416 0.00076 0.00000 0.00607 0.00607 2.05023 R17 4.39607 -0.00009 0.00000 0.09160 0.09093 4.48700 R18 2.05903 -0.00030 0.00000 -0.00837 -0.00837 2.05066 R19 2.68620 0.00018 0.00000 0.00395 0.00395 2.69016 R20 2.69209 -0.00006 0.00000 0.00306 0.00306 2.69515 A1 2.05955 -0.00041 0.00000 -0.00006 0.00031 2.05986 A2 2.11790 -0.00084 0.00000 -0.01943 -0.02058 2.09732 A3 2.09302 0.00125 0.00000 0.01831 0.01900 2.11201 A4 2.05510 -0.00044 0.00000 0.00208 0.00180 2.05689 A5 2.11944 -0.00040 0.00000 -0.01728 -0.01831 2.10113 A6 2.08795 0.00099 0.00000 0.02091 0.02181 2.10976 A7 2.12418 0.00012 0.00000 -0.00287 -0.00296 2.12122 A8 2.03210 0.00140 0.00000 0.01105 0.01108 2.04318 A9 2.12659 -0.00152 0.00000 -0.00800 -0.00798 2.11861 A10 2.10180 0.00045 0.00000 0.00200 0.00206 2.10386 A11 2.13375 -0.00154 0.00000 -0.01021 -0.01024 2.12351 A12 2.04763 0.00109 0.00000 0.00820 0.00817 2.05581 A13 2.10071 0.00039 0.00000 0.00281 0.00269 2.10339 A14 2.04795 0.00112 0.00000 0.00805 0.00810 2.05605 A15 2.13453 -0.00150 0.00000 -0.01085 -0.01080 2.12373 A16 2.12232 -0.00007 0.00000 -0.00178 -0.00215 2.12017 A17 2.03194 0.00153 0.00000 0.01149 0.01165 2.04359 A18 2.12847 -0.00144 0.00000 -0.00939 -0.00922 2.11925 A19 2.20106 -0.00085 0.00000 -0.03032 -0.03091 2.17015 A20 1.60533 0.00041 0.00000 0.00165 0.00051 1.60584 A21 2.09559 0.00034 0.00000 0.01528 0.01576 2.11136 A22 1.41612 0.00044 0.00000 0.02566 0.02686 1.44299 A23 1.94429 0.00032 0.00000 0.00662 0.00642 1.95071 A24 1.98103 -0.00052 0.00000 -0.00954 -0.00932 1.97171 A25 2.22095 -0.00128 0.00000 -0.03867 -0.03877 2.18218 A26 1.64833 -0.00045 0.00000 -0.03978 -0.04124 1.60708 A27 2.05492 0.00118 0.00000 0.04641 0.04657 2.10150 A28 1.42309 0.00152 0.00000 0.01018 0.00892 1.43201 A29 1.95417 -0.00031 0.00000 -0.00379 -0.00370 1.95047 A30 1.96888 -0.00030 0.00000 0.00852 0.01057 1.97945 A31 1.31951 -0.00073 0.00000 -0.02991 -0.03118 1.28832 A32 2.01212 0.00227 0.00000 -0.01096 -0.00950 2.00261 A33 1.80684 -0.00036 0.00000 0.03326 0.03297 1.83980 A34 1.90689 0.00266 0.00000 0.07858 0.07859 1.98548 A35 1.89207 -0.00082 0.00000 -0.02519 -0.02411 1.86796 A36 2.28667 -0.00227 0.00000 -0.04082 -0.04135 2.24532 D1 0.03069 -0.00011 0.00000 -0.01534 -0.01586 0.01483 D2 -2.89285 -0.00102 0.00000 -0.04773 -0.04791 -2.94076 D3 3.00141 0.00002 0.00000 -0.02131 -0.02212 2.97929 D4 0.07788 -0.00089 0.00000 -0.05369 -0.05416 0.02371 D5 -0.07525 0.00050 0.00000 0.03221 0.03245 -0.04280 D6 3.09818 0.00011 0.00000 0.02087 0.02076 3.11894 D7 -3.04850 0.00058 0.00000 0.04189 0.04280 -3.00570 D8 0.12493 0.00019 0.00000 0.03055 0.03110 0.15604 D9 0.65164 0.00020 0.00000 -0.00032 -0.00061 0.65103 D10 -0.75279 -0.00072 0.00000 -0.03603 -0.03609 -0.78888 D11 -2.82551 -0.00049 0.00000 -0.03107 -0.03081 -2.85632 D12 -2.66405 0.00017 0.00000 -0.00826 -0.00900 -2.67305 D13 2.21471 -0.00075 0.00000 -0.04396 -0.04449 2.17022 D14 0.14199 -0.00052 0.00000 -0.03901 -0.03921 0.10278 D15 0.02833 -0.00030 0.00000 -0.00763 -0.00723 0.02110 D16 -3.14002 -0.00017 0.00000 -0.00036 -0.00020 -3.14022 D17 2.95594 0.00041 0.00000 0.01926 0.01978 2.97572 D18 -0.21241 0.00055 0.00000 0.02652 0.02681 -0.18560 D19 -0.76337 -0.00024 0.00000 0.09185 0.09123 -0.67214 D20 0.68072 0.00135 0.00000 0.07526 0.07383 0.75455 D21 2.75235 0.00115 0.00000 0.07734 0.07634 2.82869 D22 2.60030 -0.00099 0.00000 0.06129 0.06085 2.66115 D23 -2.23880 0.00060 0.00000 0.04469 0.04345 -2.19535 D24 -0.16717 0.00040 0.00000 0.04677 0.04596 -0.12121 D25 -0.04611 0.00030 0.00000 0.01542 0.01538 -0.03073 D26 3.09683 0.00045 0.00000 0.01906 0.01888 3.11571 D27 3.12369 0.00011 0.00000 0.00746 0.00776 3.13145 D28 -0.01656 0.00026 0.00000 0.01111 0.01125 -0.00530 D29 0.00165 0.00008 0.00000 0.00114 0.00091 0.00257 D30 -3.14040 0.00028 0.00000 0.00587 0.00585 -3.13455 D31 -3.14122 -0.00007 0.00000 -0.00234 -0.00246 3.13950 D32 -0.00009 0.00013 0.00000 0.00239 0.00247 0.00238 D33 0.05996 -0.00048 0.00000 -0.02524 -0.02517 0.03479 D34 -3.11524 0.00000 0.00000 -0.01288 -0.01258 -3.12782 D35 -3.08115 -0.00068 0.00000 -0.03021 -0.03030 -3.11145 D36 0.02684 -0.00021 0.00000 -0.01785 -0.01772 0.00912 D37 0.80215 0.00125 0.00000 0.05556 0.05539 0.85754 D38 -1.02681 -0.00109 0.00000 -0.02101 -0.02082 -1.04763 D39 2.65004 0.00034 0.00000 0.01727 0.01680 2.66685 D40 -1.40150 0.00222 0.00000 0.08844 0.08830 -1.31319 D41 3.05273 -0.00012 0.00000 0.01187 0.01209 3.06482 D42 0.44640 0.00130 0.00000 0.05015 0.04971 0.49611 D43 2.96941 0.00168 0.00000 0.07070 0.07049 3.03989 D44 1.14045 -0.00065 0.00000 -0.00587 -0.00573 1.13472 D45 -1.46588 0.00077 0.00000 0.03241 0.03189 -1.43399 D46 -0.77571 -0.00135 0.00000 -0.07245 -0.07241 -0.84813 D47 1.18211 0.00052 0.00000 -0.10290 -0.10359 1.07852 D48 -2.51635 -0.00092 0.00000 -0.10449 -0.10449 -2.62084 D49 1.44141 -0.00261 0.00000 -0.10662 -0.10628 1.33513 D50 -2.88395 -0.00074 0.00000 -0.13707 -0.13746 -3.02141 D51 -0.29922 -0.00217 0.00000 -0.13866 -0.13836 -0.43759 D52 -2.91589 -0.00235 0.00000 -0.10675 -0.10667 -3.02256 D53 -0.95807 -0.00048 0.00000 -0.13720 -0.13785 -1.09591 D54 1.62666 -0.00191 0.00000 -0.13879 -0.13875 1.48791 Item Value Threshold Converged? Maximum Force 0.006687 0.000450 NO RMS Force 0.001353 0.000300 NO Maximum Displacement 0.289124 0.001800 NO RMS Displacement 0.061731 0.001200 NO Predicted change in Energy=-2.011770D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.765997 -0.711435 -0.456234 2 6 0 0.786705 0.746278 -0.409575 3 6 0 1.988264 1.394468 0.102721 4 6 0 3.066233 0.675856 0.501940 5 6 0 3.040253 -0.770844 0.465628 6 6 0 1.938342 -1.428783 0.028943 7 6 0 -0.400821 -1.376541 -0.746942 8 6 0 -0.364596 1.465546 -0.628052 9 1 0 1.989413 2.483991 0.133131 10 1 0 3.973792 1.158666 0.862689 11 1 0 3.928612 -1.303654 0.802973 12 1 0 1.898013 -2.517757 0.007329 13 1 0 -1.138230 -1.033985 -1.466964 14 1 0 -1.126230 1.214909 -1.358929 15 16 0 -1.644706 -0.008194 0.723715 16 8 0 -1.221151 -0.054281 2.082032 17 8 0 -2.973085 -0.003322 0.204610 18 1 0 -0.431261 2.503152 -0.317390 19 1 0 -0.508270 -2.434320 -0.533545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458606 0.000000 3 C 2.498238 1.458199 0.000000 4 C 2.851974 2.456027 1.355653 0.000000 5 C 2.454710 2.854140 2.434534 1.447388 0.000000 6 C 1.457525 2.499891 2.824656 2.434207 1.355649 7 C 1.374170 2.455686 3.756082 4.218116 3.698403 8 C 2.459067 1.374981 2.464759 3.697443 4.217888 9 H 3.472008 2.181899 1.089948 2.136566 3.436389 10 H 3.940404 3.456334 2.139036 1.089454 2.179945 11 H 3.455208 3.942598 3.396346 2.180087 1.089436 12 H 2.181548 3.473146 3.914429 3.436356 2.136927 13 H 2.179838 2.827151 4.258669 4.947488 4.611276 14 H 2.847135 2.186368 3.445103 4.618458 4.963043 15 S 2.774584 2.786634 3.943548 4.765507 4.753639 16 O 3.289894 3.298557 4.039417 4.627250 4.613652 17 O 3.862496 3.882672 5.155501 6.084657 6.067739 18 H 3.433114 2.139753 2.694398 4.030233 4.835657 19 H 2.144310 3.436354 4.614882 4.849999 4.044442 6 7 8 9 10 6 C 0.000000 7 C 2.465038 0.000000 8 C 3.756635 2.844804 0.000000 9 H 3.914494 4.625090 2.675442 0.000000 10 H 3.396039 5.306169 4.597619 2.495296 0.000000 11 H 2.139148 4.599080 5.305463 4.307602 2.463459 12 H 1.089936 2.675059 4.624913 5.004165 4.307735 13 H 3.443675 1.086069 2.747715 4.971781 6.030569 14 H 4.278656 2.759775 1.084936 3.680223 5.563180 15 S 3.916506 2.362722 2.374419 4.445964 5.740069 16 O 4.010839 3.228685 3.223060 4.533074 5.472245 17 O 5.117120 3.067201 3.107267 5.551416 7.074064 18 H 4.603811 3.903519 1.085164 2.462316 4.754443 19 H 2.704332 1.084426 3.903656 5.556317 5.911675 11 12 13 14 15 11 H 0.000000 12 H 2.496082 0.000000 13 H 5.558616 3.686989 0.000000 14 H 6.047182 4.994547 2.251519 0.000000 15 S 5.722445 4.400225 2.471405 2.470263 0.000000 16 O 5.451328 4.483558 3.682671 3.668796 1.423569 17 O 7.048569 5.485335 2.687586 2.709172 1.426213 18 H 5.895378 5.544411 3.785850 1.796484 2.977114 19 H 4.769760 2.467733 1.796958 3.792097 2.959439 16 17 18 19 16 O 0.000000 17 O 2.568382 0.000000 18 H 3.594665 3.607736 0.000000 19 H 3.607496 3.539765 4.942801 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 0.658370 -0.719624 -0.636007 2 6 0 0.671152 0.738890 -0.625660 3 6 0 1.833780 1.405910 -0.051444 4 6 0 2.885099 0.703090 0.436989 5 6 0 2.866332 -0.744176 0.436328 6 6 0 1.798125 -1.418517 -0.055590 7 6 0 -0.484302 -1.397731 -0.986453 8 6 0 -0.465382 1.446609 -0.938707 9 1 0 1.829333 2.495846 -0.049117 10 1 0 3.765020 1.199458 0.844749 11 1 0 3.731979 -1.263779 0.845642 12 1 0 1.762890 -2.507876 -0.051764 13 1 0 -1.173215 -1.077324 -1.762524 14 1 0 -1.175801 1.173625 -1.711928 15 16 0 -1.827884 0.001457 0.362442 16 8 0 -1.495624 -0.007869 1.746663 17 8 0 -3.118732 -0.013527 -0.243833 18 1 0 -0.555994 2.491453 -0.660014 19 1 0 -0.602268 -2.450247 -0.753485 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0137536 0.6935787 0.6460092 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.2177184497 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_guessts_tsberny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999546 -0.030038 -0.001390 0.001677 Ang= -3.45 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) = 0.417671066197E-02 A.U. after 17 cycles NFock= 16 Conv=0.60D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045530 0.000094716 -0.000240236 2 6 -0.000426075 0.000161565 0.000927735 3 6 0.000654228 -0.000452916 0.000362831 4 6 -0.000751787 0.000559386 -0.000408534 5 6 -0.000799012 -0.000485992 -0.000251116 6 6 0.000936191 0.000432704 0.000153453 7 6 -0.000866214 0.000396025 0.000232298 8 6 -0.000073825 -0.000415371 0.000505512 9 1 0.000084307 -0.000016533 0.000048703 10 1 -0.000069974 0.000085579 0.000022925 11 1 -0.000104312 -0.000081950 0.000103611 12 1 0.000146966 0.000009726 -0.000078355 13 1 0.000286824 0.000198308 -0.000122492 14 1 0.000526906 -0.000745993 -0.000153345 15 16 0.000965399 -0.000047155 -0.000358626 16 8 0.000171561 -0.000091434 -0.000252623 17 8 -0.000024394 0.000329903 0.000354296 18 1 -0.000410090 0.000072187 -0.000665753 19 1 -0.000201170 -0.000002755 -0.000180283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000965399 RMS 0.000408857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001031866 RMS 0.000253617 Search for a saddle point. Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04379 0.00233 0.00509 0.00970 0.01139 Eigenvalues --- 0.01241 0.01478 0.01550 0.01793 0.02285 Eigenvalues --- 0.02635 0.02757 0.02798 0.02957 0.03186 Eigenvalues --- 0.03488 0.03585 0.03739 0.04556 0.05120 Eigenvalues --- 0.05492 0.05561 0.05780 0.06731 0.10402 Eigenvalues --- 0.10555 0.10911 0.11334 0.11489 0.11662 Eigenvalues --- 0.15031 0.15466 0.16079 0.25613 0.25693 Eigenvalues --- 0.26164 0.26345 0.26953 0.27052 0.27725 Eigenvalues --- 0.28132 0.33555 0.36836 0.39452 0.47999 Eigenvalues --- 0.49526 0.51397 0.52097 0.53442 0.53989 Eigenvalues --- 0.74464 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D22 D9 1 -0.67321 -0.46987 -0.25261 -0.24045 0.18315 D12 A28 A31 D51 D10 1 0.16394 0.16348 0.14029 -0.10516 0.08909 RFO step: Lambda0=1.793363009D-05 Lambda=-5.22487938D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05551325 RMS(Int)= 0.00140684 Iteration 2 RMS(Cart)= 0.00167008 RMS(Int)= 0.00028723 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00028723 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028723 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75637 -0.00027 0.00000 0.00408 0.00391 2.76028 R2 2.75432 0.00011 0.00000 0.00151 0.00148 2.75580 R3 2.59680 0.00007 0.00000 -0.00421 -0.00390 2.59290 R4 2.75560 -0.00007 0.00000 -0.00085 -0.00094 2.75466 R5 2.59834 -0.00059 0.00000 -0.00462 -0.00498 2.59336 R6 2.56181 -0.00103 0.00000 -0.00423 -0.00419 2.55762 R7 2.05970 -0.00002 0.00000 0.00003 0.00003 2.05973 R8 2.73517 0.00017 0.00000 0.00343 0.00356 2.73872 R9 2.05877 -0.00001 0.00000 0.00028 0.00028 2.05905 R10 2.56181 -0.00096 0.00000 -0.00421 -0.00412 2.55768 R11 2.05874 -0.00001 0.00000 0.00034 0.00034 2.05908 R12 2.05968 -0.00001 0.00000 -0.00001 -0.00001 2.05967 R13 2.05237 -0.00005 0.00000 -0.00257 -0.00257 2.04980 R14 4.46490 -0.00058 0.00000 0.07089 0.07074 4.53564 R15 2.04927 -0.00001 0.00000 -0.00300 -0.00300 2.04627 R16 2.05023 -0.00009 0.00000 0.00176 0.00176 2.05199 R17 4.48700 -0.00080 0.00000 -0.04432 -0.04412 4.44289 R18 2.05066 -0.00010 0.00000 -0.00233 -0.00233 2.04834 R19 2.69016 -0.00019 0.00000 0.00007 0.00007 2.69023 R20 2.69515 -0.00011 0.00000 -0.00277 -0.00277 2.69238 A1 2.05986 -0.00014 0.00000 -0.00179 -0.00196 2.05790 A2 2.09732 -0.00013 0.00000 -0.00916 -0.00956 2.08776 A3 2.11201 0.00027 0.00000 0.01004 0.01059 2.12260 A4 2.05689 0.00006 0.00000 0.00291 0.00319 2.06009 A5 2.10113 -0.00009 0.00000 -0.01336 -0.01438 2.08675 A6 2.10976 0.00005 0.00000 0.01186 0.01255 2.12231 A7 2.12122 -0.00006 0.00000 -0.00270 -0.00292 2.11830 A8 2.04318 0.00013 0.00000 0.00167 0.00178 2.04496 A9 2.11861 -0.00007 0.00000 0.00109 0.00120 2.11981 A10 2.10386 0.00008 0.00000 0.00140 0.00138 2.10524 A11 2.12351 -0.00015 0.00000 -0.00103 -0.00102 2.12249 A12 2.05581 0.00006 0.00000 -0.00037 -0.00036 2.05545 A13 2.10339 0.00010 0.00000 0.00208 0.00212 2.10552 A14 2.05605 0.00005 0.00000 -0.00078 -0.00080 2.05525 A15 2.12373 -0.00015 0.00000 -0.00130 -0.00132 2.12241 A16 2.12017 -0.00004 0.00000 -0.00114 -0.00126 2.11891 A17 2.04359 0.00013 0.00000 0.00040 0.00046 2.04404 A18 2.11925 -0.00009 0.00000 0.00083 0.00088 2.12013 A19 2.17015 -0.00006 0.00000 -0.00319 -0.00359 2.16656 A20 1.60584 -0.00026 0.00000 -0.02806 -0.02821 1.57763 A21 2.11136 0.00008 0.00000 0.01117 0.01112 2.12248 A22 1.44299 0.00025 0.00000 -0.00794 -0.00828 1.43471 A23 1.95071 -0.00002 0.00000 0.00173 0.00171 1.95242 A24 1.97171 0.00002 0.00000 0.00830 0.00879 1.98050 A25 2.18218 -0.00019 0.00000 -0.02259 -0.02286 2.15932 A26 1.60708 -0.00014 0.00000 -0.01336 -0.01448 1.59261 A27 2.10150 0.00010 0.00000 0.01502 0.01546 2.11696 A28 1.43201 0.00021 0.00000 0.02356 0.02423 1.45624 A29 1.95047 0.00006 0.00000 0.00516 0.00508 1.95556 A30 1.97945 -0.00001 0.00000 -0.00821 -0.00785 1.97159 A31 1.28832 -0.00005 0.00000 -0.01880 -0.01973 1.26859 A32 2.00261 0.00026 0.00000 -0.01287 -0.01364 1.98898 A33 1.83980 -0.00012 0.00000 0.02418 0.02462 1.86443 A34 1.98548 0.00016 0.00000 -0.03604 -0.03608 1.94939 A35 1.86796 -0.00019 0.00000 0.03095 0.03116 1.89912 A36 2.24532 -0.00006 0.00000 0.00424 0.00427 2.24959 D1 0.01483 -0.00004 0.00000 -0.01821 -0.01804 -0.00322 D2 -2.94076 -0.00022 0.00000 -0.02798 -0.02768 -2.96843 D3 2.97929 -0.00001 0.00000 -0.02291 -0.02264 2.95665 D4 0.02371 -0.00018 0.00000 -0.03269 -0.03228 -0.00857 D5 -0.04280 0.00013 0.00000 0.02319 0.02301 -0.01979 D6 3.11894 0.00006 0.00000 0.01800 0.01791 3.13685 D7 -3.00570 0.00014 0.00000 0.02998 0.02988 -2.97582 D8 0.15604 0.00007 0.00000 0.02480 0.02478 0.18081 D9 0.65103 -0.00001 0.00000 -0.03380 -0.03363 0.61740 D10 -0.78888 -0.00014 0.00000 -0.00513 -0.00456 -0.79344 D11 -2.85632 -0.00001 0.00000 0.00034 0.00058 -2.85574 D12 -2.67305 -0.00002 0.00000 -0.03993 -0.03980 -2.71285 D13 2.17022 -0.00015 0.00000 -0.01127 -0.01073 2.15949 D14 0.10278 -0.00002 0.00000 -0.00580 -0.00559 0.09720 D15 0.02110 -0.00005 0.00000 0.00310 0.00303 0.02413 D16 -3.14022 -0.00003 0.00000 0.00686 0.00686 -3.13335 D17 2.97572 0.00011 0.00000 0.01011 0.00984 2.98556 D18 -0.18560 0.00013 0.00000 0.01386 0.01367 -0.17193 D19 -0.67214 0.00025 0.00000 0.05033 0.05053 -0.62161 D20 0.75455 0.00042 0.00000 0.07122 0.07143 0.82598 D21 2.82869 0.00035 0.00000 0.05750 0.05731 2.88600 D22 2.66115 0.00007 0.00000 0.04132 0.04169 2.70283 D23 -2.19535 0.00024 0.00000 0.06222 0.06259 -2.13276 D24 -0.12121 0.00017 0.00000 0.04849 0.04847 -0.07274 D25 -0.03073 0.00006 0.00000 0.00829 0.00826 -0.02246 D26 3.11571 0.00007 0.00000 0.00673 0.00676 3.12247 D27 3.13145 0.00003 0.00000 0.00437 0.00426 3.13570 D28 -0.00530 0.00004 0.00000 0.00281 0.00276 -0.00254 D29 0.00257 0.00002 0.00000 -0.00387 -0.00381 -0.00124 D30 -3.13455 0.00003 0.00000 -0.00454 -0.00451 -3.13906 D31 3.13950 0.00001 0.00000 -0.00237 -0.00237 3.13713 D32 0.00238 0.00002 0.00000 -0.00304 -0.00307 -0.00069 D33 0.03479 -0.00012 0.00000 -0.01219 -0.01218 0.02261 D34 -3.12782 -0.00004 0.00000 -0.00679 -0.00686 -3.13469 D35 -3.11145 -0.00013 0.00000 -0.01150 -0.01145 -3.12290 D36 0.00912 -0.00005 0.00000 -0.00609 -0.00614 0.00299 D37 0.85754 0.00028 0.00000 0.03802 0.03822 0.89577 D38 -1.04763 0.00017 0.00000 0.08344 0.08345 -0.96417 D39 2.66685 0.00010 0.00000 0.06131 0.06129 2.72813 D40 -1.31319 0.00032 0.00000 0.03718 0.03718 -1.27601 D41 3.06482 0.00021 0.00000 0.08260 0.08241 -3.13595 D42 0.49611 0.00014 0.00000 0.06047 0.06024 0.55635 D43 3.03989 0.00024 0.00000 0.03834 0.03853 3.07842 D44 1.13472 0.00012 0.00000 0.08376 0.08376 1.21848 D45 -1.43399 0.00005 0.00000 0.06163 0.06159 -1.37239 D46 -0.84813 -0.00048 0.00000 -0.05108 -0.05089 -0.89902 D47 1.07852 -0.00023 0.00000 -0.06680 -0.06643 1.01209 D48 -2.62084 -0.00038 0.00000 -0.06500 -0.06472 -2.68556 D49 1.33513 -0.00066 0.00000 -0.07325 -0.07328 1.26184 D50 -3.02141 -0.00041 0.00000 -0.08897 -0.08882 -3.11023 D51 -0.43759 -0.00056 0.00000 -0.08717 -0.08711 -0.52470 D52 -3.02256 -0.00051 0.00000 -0.05806 -0.05802 -3.08058 D53 -1.09591 -0.00026 0.00000 -0.07378 -0.07356 -1.16947 D54 1.48791 -0.00041 0.00000 -0.07198 -0.07185 1.41606 Item Value Threshold Converged? Maximum Force 0.001032 0.000450 NO RMS Force 0.000254 0.000300 YES Maximum Displacement 0.280514 0.001800 NO RMS Displacement 0.055943 0.001200 NO Predicted change in Energy=-2.855678D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.767405 -0.719940 -0.480873 2 6 0 0.780799 0.739268 -0.416819 3 6 0 1.964314 1.390148 0.131401 4 6 0 3.035025 0.672901 0.544826 5 6 0 3.023747 -0.774830 0.479031 6 6 0 1.941903 -1.435291 0.004392 7 6 0 -0.400053 -1.374831 -0.782252 8 6 0 -0.372728 1.438666 -0.668909 9 1 0 1.956013 2.478999 0.179861 10 1 0 3.928538 1.156220 0.938867 11 1 0 3.909721 -1.305524 0.826421 12 1 0 1.916238 -2.523791 -0.045222 13 1 0 -1.145679 -1.001613 -1.476039 14 1 0 -1.112728 1.136115 -1.403737 15 16 0 -1.601219 0.025597 0.752920 16 8 0 -1.072709 0.020696 2.074779 17 8 0 -2.962982 0.023574 0.333990 18 1 0 -0.464686 2.486316 -0.406455 19 1 0 -0.523648 -2.432931 -0.588102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460675 0.000000 3 C 2.501987 1.457703 0.000000 4 C 2.852045 2.451673 1.353434 0.000000 5 C 2.452653 2.850589 2.435236 1.449270 0.000000 6 C 1.458306 2.500859 2.828381 2.435459 1.353468 7 C 1.372104 2.448953 3.751014 4.213562 3.697734 8 C 2.448436 1.372344 2.470752 3.697611 4.213475 9 H 3.475999 2.182618 1.089961 2.135288 3.437581 10 H 3.940609 3.452535 2.136562 1.089601 2.181525 11 H 3.453415 3.939159 3.396219 2.181411 1.089617 12 H 2.182541 3.474890 3.918216 3.437831 2.135481 13 H 2.174762 2.804270 4.239864 4.936211 4.610623 14 H 2.798485 2.171851 3.448097 4.606009 4.930208 15 S 2.772806 2.748021 3.867985 4.685836 4.701703 16 O 3.235107 3.187460 3.856894 4.431660 4.467687 17 O 3.890065 3.884820 5.117306 6.036735 6.041474 18 H 3.435646 2.145580 2.718624 4.054798 4.856781 19 H 2.147709 3.434205 4.617745 4.857352 4.058581 6 7 8 9 10 6 C 0.000000 7 C 2.471280 0.000000 8 C 3.751064 2.815912 0.000000 9 H 3.918247 4.618303 2.688074 0.000000 10 H 3.396453 5.301431 4.600610 2.493329 0.000000 11 H 2.136558 4.600737 5.301505 4.307857 2.464382 12 H 1.089931 2.688592 4.618377 5.008009 4.308162 13 H 3.451509 1.084707 2.684003 4.947440 6.019609 14 H 4.233879 2.683095 1.085868 3.705171 5.559007 15 S 3.904895 2.400157 2.351074 4.359069 5.647220 16 O 3.936279 3.250014 3.166771 4.336719 5.252827 17 O 5.127848 3.125723 3.117324 5.499944 7.010122 18 H 4.619467 3.879930 1.083933 2.490704 4.783248 19 H 2.724936 1.082841 3.875379 5.555677 5.919087 11 12 13 14 15 11 H 0.000000 12 H 2.493574 0.000000 13 H 5.563340 3.706696 0.000000 14 H 6.013335 4.941165 2.139205 0.000000 15 S 5.669898 4.416890 2.496184 2.474479 0.000000 16 O 5.304891 4.461236 3.695775 3.653196 1.423607 17 O 7.017339 5.517215 2.762210 2.771441 1.424748 18 H 5.918908 5.558818 3.711255 1.799325 2.948050 19 H 4.788181 2.501203 1.795557 3.708149 3.000643 16 17 18 19 16 O 0.000000 17 O 2.569725 0.000000 18 H 3.550423 3.585365 0.000000 19 H 3.662334 3.582600 4.922953 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 0.658635 -0.772118 -0.623252 2 6 0 0.641875 0.686915 -0.690429 3 6 0 1.773217 1.411824 -0.125212 4 6 0 2.825420 0.759752 0.422013 5 6 0 2.844208 -0.687958 0.486564 6 6 0 1.809387 -1.413458 0.002133 7 6 0 -0.473602 -1.478706 -0.941756 8 6 0 -0.503720 1.333586 -1.081273 9 1 0 1.742417 2.500170 -0.175904 10 1 0 3.681052 1.297230 0.829740 11 1 0 3.713397 -1.164518 0.938966 12 1 0 1.806381 -2.502361 0.049373 13 1 0 -1.176191 -1.186407 -1.714749 14 1 0 -1.185966 0.949468 -1.833671 15 16 0 -1.802027 0.023714 0.376871 16 8 0 -1.365706 0.148832 1.726177 17 8 0 -3.131495 -0.047828 -0.130379 18 1 0 -0.631962 2.397937 -0.921208 19 1 0 -0.591597 -2.518000 -0.661595 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9965160 0.7065141 0.6604642 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0456363491 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_guessts_tsberny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999361 0.035053 -0.005407 -0.004423 Ang= 4.10 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) = 0.410855374338E-02 A.U. after 17 cycles NFock= 16 Conv=0.56D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000625877 -0.001130174 0.000558213 2 6 0.001343926 0.000544532 -0.000601320 3 6 -0.000785377 0.000624505 -0.000457096 4 6 0.001032636 -0.000706865 0.000282745 5 6 0.000853482 0.000534811 0.000292890 6 6 -0.000874490 -0.000653218 -0.000297995 7 6 0.001279390 -0.000493250 0.000057112 8 6 0.000487474 0.002070508 -0.001331279 9 1 -0.000117934 0.000001804 0.000001707 10 1 0.000041505 -0.000106899 0.000064461 11 1 0.000049308 0.000093487 0.000046111 12 1 -0.000060295 0.000004941 -0.000048835 13 1 -0.000561795 -0.000010390 0.000093924 14 1 -0.000503495 0.000554622 -0.000373739 15 16 -0.001332797 -0.001099294 0.001481388 16 8 -0.000230213 -0.000233193 0.000558977 17 8 -0.000163383 0.000370429 -0.000262668 18 1 -0.000222380 0.000014353 0.000157081 19 1 0.000390315 -0.000380709 -0.000221678 ------------------------------------------------------------------- Cartesian Forces: Max 0.002070508 RMS 0.000664858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002383408 RMS 0.000403439 Search for a saddle point. Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04588 0.00386 0.00672 0.00951 0.01141 Eigenvalues --- 0.01234 0.01503 0.01540 0.01819 0.02303 Eigenvalues --- 0.02610 0.02737 0.02759 0.02957 0.03218 Eigenvalues --- 0.03479 0.03631 0.03645 0.04494 0.05075 Eigenvalues --- 0.05528 0.05545 0.05749 0.06768 0.10335 Eigenvalues --- 0.10442 0.10911 0.11338 0.11457 0.11712 Eigenvalues --- 0.15026 0.15465 0.16081 0.25612 0.25694 Eigenvalues --- 0.26161 0.26343 0.26948 0.27042 0.27726 Eigenvalues --- 0.28132 0.33691 0.36694 0.39399 0.47921 Eigenvalues --- 0.49526 0.51401 0.52087 0.53440 0.53992 Eigenvalues --- 0.74577 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D22 D9 1 -0.59614 -0.54547 -0.24537 -0.22178 0.21794 D12 A31 A28 A22 D51 1 0.18817 0.13940 0.13703 0.11012 -0.10559 RFO step: Lambda0=7.074455125D-05 Lambda=-2.86123014D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02645061 RMS(Int)= 0.00039565 Iteration 2 RMS(Cart)= 0.00040747 RMS(Int)= 0.00008858 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00008858 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76028 0.00140 0.00000 -0.00116 -0.00114 2.75914 R2 2.75580 0.00002 0.00000 -0.00166 -0.00166 2.75414 R3 2.59290 -0.00030 0.00000 0.00371 0.00384 2.59674 R4 2.75466 0.00007 0.00000 -0.00015 -0.00017 2.75449 R5 2.59336 0.00156 0.00000 0.00276 0.00268 2.59604 R6 2.55762 0.00135 0.00000 0.00264 0.00264 2.56025 R7 2.05973 0.00000 0.00000 -0.00009 -0.00009 2.05964 R8 2.73872 -0.00010 0.00000 -0.00228 -0.00226 2.73646 R9 2.05905 0.00001 0.00000 -0.00013 -0.00013 2.05892 R10 2.55768 0.00108 0.00000 0.00267 0.00269 2.56038 R11 2.05908 0.00001 0.00000 -0.00014 -0.00014 2.05894 R12 2.05967 0.00000 0.00000 -0.00003 -0.00003 2.05965 R13 2.04980 0.00032 0.00000 0.00238 0.00238 2.05218 R14 4.53564 0.00100 0.00000 -0.05964 -0.05976 4.47588 R15 2.04627 0.00029 0.00000 0.00196 0.00196 2.04823 R16 2.05199 0.00044 0.00000 -0.00016 -0.00016 2.05184 R17 4.44289 0.00238 0.00000 0.04078 0.04084 4.48373 R18 2.04834 0.00007 0.00000 -0.00008 -0.00008 2.04825 R19 2.69023 0.00043 0.00000 0.00057 0.00057 2.69079 R20 2.69238 0.00023 0.00000 0.00183 0.00183 2.69422 A1 2.05790 0.00010 0.00000 0.00111 0.00105 2.05895 A2 2.08776 0.00030 0.00000 0.00332 0.00332 2.09108 A3 2.12260 -0.00037 0.00000 -0.00446 -0.00438 2.11822 A4 2.06009 -0.00017 0.00000 -0.00136 -0.00128 2.05880 A5 2.08675 -0.00004 0.00000 0.00536 0.00517 2.09192 A6 2.12231 0.00019 0.00000 -0.00452 -0.00442 2.11789 A7 2.11830 0.00002 0.00000 0.00111 0.00107 2.11937 A8 2.04496 -0.00012 0.00000 -0.00082 -0.00080 2.04416 A9 2.11981 0.00010 0.00000 -0.00031 -0.00029 2.11952 A10 2.10524 0.00004 0.00000 -0.00057 -0.00058 2.10466 A11 2.12249 0.00011 0.00000 0.00040 0.00040 2.12290 A12 2.05545 -0.00014 0.00000 0.00017 0.00017 2.05562 A13 2.10552 0.00002 0.00000 -0.00081 -0.00080 2.10472 A14 2.05525 -0.00013 0.00000 0.00036 0.00035 2.05560 A15 2.12241 0.00011 0.00000 0.00045 0.00044 2.12285 A16 2.11891 0.00000 0.00000 0.00042 0.00041 2.11932 A17 2.04404 -0.00008 0.00000 0.00014 0.00014 2.04418 A18 2.12013 0.00008 0.00000 -0.00058 -0.00058 2.11955 A19 2.16656 0.00001 0.00000 -0.00122 -0.00151 2.16505 A20 1.57763 0.00025 0.00000 0.01724 0.01726 1.59490 A21 2.12248 -0.00008 0.00000 -0.00537 -0.00544 2.11704 A22 1.43471 -0.00027 0.00000 0.01386 0.01381 1.44852 A23 1.95242 0.00001 0.00000 -0.00114 -0.00116 1.95126 A24 1.98050 0.00019 0.00000 -0.00729 -0.00718 1.97333 A25 2.15932 0.00008 0.00000 0.00694 0.00680 2.16612 A26 1.59261 -0.00030 0.00000 0.00071 0.00053 1.59313 A27 2.11696 0.00023 0.00000 -0.00101 -0.00090 2.11606 A28 1.45624 0.00009 0.00000 -0.01540 -0.01517 1.44107 A29 1.95556 -0.00028 0.00000 -0.00339 -0.00338 1.95218 A30 1.97159 0.00014 0.00000 0.00843 0.00839 1.97999 A31 1.26859 0.00017 0.00000 0.00937 0.00915 1.27774 A32 1.98898 -0.00019 0.00000 -0.00555 -0.00588 1.98309 A33 1.86443 0.00023 0.00000 -0.00147 -0.00129 1.86314 A34 1.94939 0.00020 0.00000 0.03298 0.03317 1.98256 A35 1.89912 -0.00025 0.00000 -0.02344 -0.02343 1.87569 A36 2.24959 -0.00006 0.00000 -0.00550 -0.00555 2.24404 D1 -0.00322 -0.00012 0.00000 0.00498 0.00505 0.00183 D2 -2.96843 -0.00003 0.00000 0.00868 0.00876 -2.95967 D3 2.95665 -0.00003 0.00000 0.00439 0.00449 2.96114 D4 -0.00857 0.00006 0.00000 0.00808 0.00820 -0.00037 D5 -0.01979 0.00007 0.00000 -0.00658 -0.00663 -0.02641 D6 3.13685 0.00008 0.00000 -0.00466 -0.00468 3.13217 D7 -2.97582 -0.00010 0.00000 -0.00684 -0.00691 -2.98274 D8 0.18081 -0.00009 0.00000 -0.00493 -0.00497 0.17585 D9 0.61740 -0.00021 0.00000 0.02721 0.02723 0.64463 D10 -0.79344 -0.00004 0.00000 -0.00154 -0.00139 -0.79483 D11 -2.85574 -0.00042 0.00000 -0.00292 -0.00287 -2.85860 D12 -2.71285 -0.00006 0.00000 0.02723 0.02726 -2.68559 D13 2.15949 0.00010 0.00000 -0.00152 -0.00135 2.15814 D14 0.09720 -0.00027 0.00000 -0.00290 -0.00283 0.09437 D15 0.02413 0.00010 0.00000 -0.00033 -0.00037 0.02376 D16 -3.13335 0.00009 0.00000 -0.00192 -0.00194 -3.13529 D17 2.98556 -0.00001 0.00000 -0.00304 -0.00312 2.98244 D18 -0.17193 -0.00002 0.00000 -0.00464 -0.00468 -0.17661 D19 -0.62161 -0.00028 0.00000 -0.01419 -0.01410 -0.63572 D20 0.82598 -0.00037 0.00000 -0.03267 -0.03252 0.79346 D21 2.88600 -0.00033 0.00000 -0.02223 -0.02221 2.86379 D22 2.70283 -0.00015 0.00000 -0.01074 -0.01064 2.69220 D23 -2.13276 -0.00025 0.00000 -0.02922 -0.02905 -2.16181 D24 -0.07274 -0.00020 0.00000 -0.01878 -0.01874 -0.09148 D25 -0.02246 -0.00003 0.00000 -0.00305 -0.00305 -0.02552 D26 3.12247 0.00000 0.00000 -0.00169 -0.00168 3.12079 D27 3.13570 -0.00002 0.00000 -0.00139 -0.00142 3.13429 D28 -0.00254 0.00001 0.00000 -0.00003 -0.00004 -0.00259 D29 -0.00124 -0.00003 0.00000 0.00158 0.00160 0.00036 D30 -3.13906 0.00000 0.00000 0.00259 0.00260 -3.13646 D31 3.13713 -0.00005 0.00000 0.00027 0.00028 3.13741 D32 -0.00069 -0.00003 0.00000 0.00128 0.00127 0.00059 D33 0.02261 0.00001 0.00000 0.00335 0.00335 0.02596 D34 -3.13469 -0.00001 0.00000 0.00136 0.00133 -3.13336 D35 -3.12290 -0.00002 0.00000 0.00230 0.00231 -3.12059 D36 0.00299 -0.00004 0.00000 0.00031 0.00029 0.00328 D37 0.89577 -0.00004 0.00000 -0.01580 -0.01571 0.88005 D38 -0.96417 -0.00036 0.00000 -0.05699 -0.05686 -1.02103 D39 2.72813 -0.00033 0.00000 -0.03843 -0.03838 2.68975 D40 -1.27601 -0.00004 0.00000 -0.01059 -0.01069 -1.28670 D41 -3.13595 -0.00036 0.00000 -0.05179 -0.05183 3.09540 D42 0.55635 -0.00032 0.00000 -0.03323 -0.03336 0.52300 D43 3.07842 0.00006 0.00000 -0.01495 -0.01493 3.06350 D44 1.21848 -0.00026 0.00000 -0.05614 -0.05607 1.16241 D45 -1.37239 -0.00023 0.00000 -0.03758 -0.03760 -1.40999 D46 -0.89902 0.00038 0.00000 0.01898 0.01904 -0.87998 D47 1.01209 0.00019 0.00000 0.00957 0.00969 1.02178 D48 -2.68556 0.00002 0.00000 0.01222 0.01233 -2.67323 D49 1.26184 0.00050 0.00000 0.02668 0.02668 1.28853 D50 -3.11023 0.00031 0.00000 0.01726 0.01733 -3.09290 D51 -0.52470 0.00014 0.00000 0.01991 0.01997 -0.50472 D52 -3.08058 0.00023 0.00000 0.01702 0.01702 -3.06356 D53 -1.16947 0.00004 0.00000 0.00761 0.00767 -1.16180 D54 1.41606 -0.00013 0.00000 0.01026 0.01031 1.42637 Item Value Threshold Converged? Maximum Force 0.002383 0.000450 NO RMS Force 0.000403 0.000300 NO Maximum Displacement 0.138896 0.001800 NO RMS Displacement 0.026436 0.001200 NO Predicted change in Energy=-1.116970D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.765960 -0.713058 -0.469197 2 6 0 0.785368 0.745921 -0.416119 3 6 0 1.976949 1.394623 0.116760 4 6 0 3.049484 0.675381 0.526542 5 6 0 3.029559 -0.771643 0.475158 6 6 0 1.938196 -1.430339 0.016047 7 6 0 -0.405018 -1.370524 -0.760401 8 6 0 -0.366468 1.454487 -0.657852 9 1 0 1.974368 2.483837 0.155696 10 1 0 3.949143 1.157612 0.907532 11 1 0 3.915047 -1.304243 0.820642 12 1 0 1.905334 -2.519112 -0.021554 13 1 0 -1.142167 -1.012759 -1.473099 14 1 0 -1.116485 1.166577 -1.388272 15 16 0 -1.616549 0.002623 0.741799 16 8 0 -1.134845 -0.052805 2.080604 17 8 0 -2.966199 0.022738 0.282764 18 1 0 -0.452224 2.499135 -0.381866 19 1 0 -0.522181 -2.428700 -0.557105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460074 0.000000 3 C 2.500432 1.457614 0.000000 4 C 2.851972 2.453529 1.354829 0.000000 5 C 2.453389 2.851976 2.434984 1.448074 0.000000 6 C 1.457426 2.500377 2.827022 2.435082 1.354894 7 C 1.374137 2.452528 3.753560 4.216104 3.698863 8 C 2.452802 1.373764 2.468848 3.698449 4.215729 9 H 3.474317 2.181982 1.089913 2.136331 3.437097 10 H 3.940488 3.454130 2.138000 1.089535 2.180506 11 H 3.453973 3.940512 3.396402 2.180506 1.089546 12 H 2.181831 3.474255 3.916833 3.437190 2.136411 13 H 2.176830 2.815236 4.248767 4.941489 4.610547 14 H 2.814485 2.176942 3.447674 4.611191 4.941533 15 S 2.766778 2.768117 3.904045 4.719195 4.717723 16 O 3.248151 3.249432 3.954111 4.522607 4.520669 17 O 3.877610 3.884030 5.132674 6.055891 6.051213 18 H 3.436537 2.146292 2.714674 4.051325 4.853380 19 H 2.147199 3.436245 4.617092 4.854524 4.052933 6 7 8 9 10 6 C 0.000000 7 C 2.469231 0.000000 8 C 3.753377 2.827135 0.000000 9 H 3.916833 4.621343 2.683456 0.000000 10 H 3.396490 5.303979 4.600332 2.494768 0.000000 11 H 2.138040 4.600766 5.303575 4.307892 2.463624 12 H 1.089918 2.683817 4.621196 5.006564 4.307976 13 H 3.446819 1.085966 2.711760 4.959027 6.024894 14 H 4.248195 2.708743 1.085786 3.697618 5.561599 15 S 3.900809 2.368533 2.372685 4.403932 5.686685 16 O 3.950137 3.215641 3.218925 4.450509 5.356131 17 O 5.122076 3.096615 3.113401 5.521083 7.035640 18 H 4.616623 3.888417 1.083888 2.485468 4.778520 19 H 2.716373 1.083878 3.887613 5.556425 5.916041 11 12 13 14 15 11 H 0.000000 12 H 2.494824 0.000000 13 H 5.560721 3.696396 0.000000 14 H 6.024995 4.958186 2.181137 0.000000 15 S 5.684423 4.398354 2.482300 2.478316 0.000000 16 O 5.353037 4.443471 3.681084 3.677000 1.423907 17 O 7.028637 5.503222 2.735399 2.742658 1.425718 18 H 5.914792 5.556142 3.741686 1.797167 2.975037 19 H 4.780333 2.487533 1.796751 3.737653 2.965826 16 17 18 19 16 O 0.000000 17 O 2.567449 0.000000 18 H 3.611389 3.590870 0.000000 19 H 3.602464 3.562043 4.931446 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 0.654823 -0.727964 -0.649434 2 6 0 0.658278 0.732102 -0.646321 3 6 0 1.805275 1.411561 -0.056938 4 6 0 2.853418 0.718448 0.449571 5 6 0 2.849232 -0.729619 0.447692 6 6 0 1.797274 -1.415447 -0.060993 7 6 0 -0.488013 -1.407649 -0.996143 8 6 0 -0.480339 1.419470 -0.990274 9 1 0 1.790872 2.501378 -0.056459 10 1 0 3.720934 1.223172 0.873549 11 1 0 3.713577 -1.240440 0.870869 12 1 0 1.776223 -2.505160 -0.062559 13 1 0 -1.177877 -1.082576 -1.769278 14 1 0 -1.176394 1.098538 -1.759325 15 16 0 -1.810604 0.003196 0.371415 16 8 0 -1.420789 -0.000961 1.740918 17 8 0 -3.125964 -0.007047 -0.178492 18 1 0 -0.593497 2.472005 -0.757513 19 1 0 -0.609837 -2.459409 -0.764303 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0025942 0.7011306 0.6548978 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6899081097 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_guessts_tsberny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999526 -0.030558 0.002272 0.002979 Ang= -3.53 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) = 0.400465300078E-02 A.U. after 17 cycles NFock= 16 Conv=0.31D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000314170 -0.000290961 0.000301799 2 6 -0.000001616 0.000255491 0.000075689 3 6 0.000117974 -0.000001500 -0.000049761 4 6 -0.000063213 0.000100079 -0.000059009 5 6 -0.000101289 -0.000117924 -0.000044753 6 6 0.000150138 -0.000003003 0.000011408 7 6 0.000351158 0.000073240 -0.000252645 8 6 0.000200943 -0.000000492 -0.000310590 9 1 -0.000000299 -0.000007830 0.000025443 10 1 -0.000012780 0.000002786 0.000011050 11 1 -0.000010452 -0.000004570 0.000003354 12 1 0.000016979 0.000005882 -0.000005285 13 1 -0.000135132 -0.000006297 0.000130155 14 1 -0.000059096 0.000120886 -0.000065816 15 16 -0.000366705 -0.000318026 0.000360040 16 8 0.000069721 0.000050655 -0.000019585 17 8 0.000055746 0.000182336 -0.000055578 18 1 -0.000021463 -0.000005430 0.000019354 19 1 0.000123555 -0.000035322 -0.000075270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366705 RMS 0.000148220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000271070 RMS 0.000062735 Search for a saddle point. Step number 19 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 14 15 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04207 0.00548 0.00631 0.00936 0.01141 Eigenvalues --- 0.01234 0.01501 0.01527 0.01815 0.02294 Eigenvalues --- 0.02608 0.02742 0.02759 0.02957 0.03201 Eigenvalues --- 0.03481 0.03595 0.03741 0.04462 0.05028 Eigenvalues --- 0.05467 0.05534 0.05764 0.06743 0.10329 Eigenvalues --- 0.10478 0.10911 0.11331 0.11468 0.11756 Eigenvalues --- 0.15027 0.15464 0.16076 0.25613 0.25695 Eigenvalues --- 0.26163 0.26344 0.26947 0.27046 0.27726 Eigenvalues --- 0.28132 0.33818 0.36766 0.39384 0.47995 Eigenvalues --- 0.49527 0.51410 0.52095 0.53449 0.53991 Eigenvalues --- 0.74750 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D22 D9 1 -0.60102 -0.53449 -0.25817 -0.22661 0.22012 D12 A28 A31 A22 D51 1 0.18462 0.14328 0.13717 0.11143 -0.10705 RFO step: Lambda0=2.861089252D-06 Lambda=-5.74865197D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00145495 RMS(Int)= 0.00000296 Iteration 2 RMS(Cart)= 0.00000330 RMS(Int)= 0.00000098 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75914 0.00020 0.00000 -0.00017 -0.00017 2.75897 R2 2.75414 0.00005 0.00000 -0.00027 -0.00027 2.75387 R3 2.59674 -0.00021 0.00000 -0.00009 -0.00009 2.59666 R4 2.75449 0.00001 0.00000 -0.00038 -0.00038 2.75411 R5 2.59604 -0.00001 0.00000 0.00050 0.00050 2.59654 R6 2.56025 -0.00008 0.00000 -0.00006 -0.00006 2.56019 R7 2.05964 -0.00001 0.00000 -0.00004 -0.00004 2.05960 R8 2.73646 0.00009 0.00000 -0.00001 -0.00001 2.73646 R9 2.05892 -0.00001 0.00000 0.00000 0.00000 2.05892 R10 2.56038 -0.00012 0.00000 -0.00018 -0.00018 2.56020 R11 2.05894 -0.00001 0.00000 -0.00001 -0.00001 2.05893 R12 2.05965 -0.00001 0.00000 -0.00004 -0.00004 2.05960 R13 2.05218 0.00000 0.00000 0.00008 0.00008 2.05226 R14 4.47588 0.00019 0.00000 -0.00336 -0.00336 4.47252 R15 2.04823 0.00001 0.00000 0.00026 0.00026 2.04850 R16 2.05184 0.00005 0.00000 0.00009 0.00009 2.05193 R17 4.48373 0.00027 0.00000 -0.00388 -0.00388 4.47985 R18 2.04825 0.00000 0.00000 0.00025 0.00025 2.04850 R19 2.69079 0.00000 0.00000 0.00004 0.00004 2.69084 R20 2.69422 -0.00003 0.00000 -0.00006 -0.00006 2.69416 A1 2.05895 -0.00001 0.00000 0.00033 0.00033 2.05927 A2 2.09108 0.00003 0.00000 -0.00061 -0.00061 2.09048 A3 2.11822 -0.00001 0.00000 0.00080 0.00080 2.11901 A4 2.05880 -0.00003 0.00000 0.00003 0.00003 2.05883 A5 2.09192 -0.00001 0.00000 -0.00079 -0.00079 2.09113 A6 2.11789 0.00004 0.00000 0.00085 0.00085 2.11874 A7 2.11937 -0.00002 0.00000 -0.00024 -0.00024 2.11913 A8 2.04416 0.00002 0.00000 0.00031 0.00031 2.04447 A9 2.11952 0.00000 0.00000 -0.00007 -0.00007 2.11946 A10 2.10466 0.00004 0.00000 0.00016 0.00016 2.10482 A11 2.12290 -0.00003 0.00000 -0.00023 -0.00023 2.12266 A12 2.05562 -0.00001 0.00000 0.00007 0.00007 2.05569 A13 2.10472 0.00003 0.00000 0.00008 0.00008 2.10480 A14 2.05560 -0.00001 0.00000 0.00011 0.00011 2.05571 A15 2.12285 -0.00002 0.00000 -0.00018 -0.00018 2.12267 A16 2.11932 -0.00002 0.00000 -0.00034 -0.00034 2.11898 A17 2.04418 0.00002 0.00000 0.00039 0.00039 2.04457 A18 2.11955 0.00000 0.00000 -0.00005 -0.00005 2.11950 A19 2.16505 0.00007 0.00000 0.00122 0.00122 2.16627 A20 1.59490 0.00000 0.00000 -0.00029 -0.00029 1.59461 A21 2.11704 -0.00006 0.00000 -0.00119 -0.00119 2.11585 A22 1.44852 -0.00007 0.00000 -0.00017 -0.00017 1.44835 A23 1.95126 0.00000 0.00000 -0.00062 -0.00062 1.95064 A24 1.97333 0.00008 0.00000 0.00271 0.00271 1.97603 A25 2.16612 0.00007 0.00000 0.00193 0.00192 2.16804 A26 1.59313 -0.00005 0.00000 0.00051 0.00051 1.59365 A27 2.11606 -0.00002 0.00000 -0.00120 -0.00120 2.11486 A28 1.44107 0.00007 0.00000 0.00421 0.00420 1.44528 A29 1.95218 -0.00006 0.00000 -0.00171 -0.00171 1.95046 A30 1.97999 0.00000 0.00000 -0.00114 -0.00114 1.97885 A31 1.27774 -0.00004 0.00000 0.00033 0.00033 1.27807 A32 1.98309 -0.00002 0.00000 -0.00012 -0.00012 1.98297 A33 1.86314 0.00007 0.00000 0.00178 0.00178 1.86492 A34 1.98256 -0.00003 0.00000 -0.00043 -0.00043 1.98214 A35 1.87569 -0.00008 0.00000 -0.00150 -0.00150 1.87419 A36 2.24404 0.00006 0.00000 0.00009 0.00009 2.24412 D1 0.00183 -0.00003 0.00000 -0.00018 -0.00019 0.00164 D2 -2.95967 -0.00007 0.00000 -0.00082 -0.00082 -2.96049 D3 2.96114 0.00004 0.00000 0.00303 0.00303 2.96417 D4 -0.00037 0.00000 0.00000 0.00240 0.00240 0.00203 D5 -0.02641 0.00004 0.00000 0.00059 0.00059 -0.02582 D6 3.13217 0.00004 0.00000 0.00059 0.00059 3.13276 D7 -2.98274 -0.00004 0.00000 -0.00252 -0.00252 -2.98526 D8 0.17585 -0.00004 0.00000 -0.00252 -0.00252 0.17332 D9 0.64463 -0.00014 0.00000 -0.00201 -0.00201 0.64262 D10 -0.79483 -0.00005 0.00000 -0.00153 -0.00153 -0.79636 D11 -2.85860 -0.00012 0.00000 -0.00422 -0.00422 -2.86282 D12 -2.68559 -0.00006 0.00000 0.00126 0.00126 -2.68433 D13 2.15814 0.00003 0.00000 0.00174 0.00174 2.15988 D14 0.09437 -0.00005 0.00000 -0.00095 -0.00095 0.09342 D15 0.02376 0.00001 0.00000 -0.00011 -0.00011 0.02365 D16 -3.13529 0.00001 0.00000 0.00050 0.00050 -3.13479 D17 2.98244 0.00004 0.00000 0.00035 0.00036 2.98280 D18 -0.17661 0.00005 0.00000 0.00097 0.00097 -0.17564 D19 -0.63572 -0.00002 0.00000 -0.00662 -0.00662 -0.64233 D20 0.79346 0.00003 0.00000 -0.00132 -0.00132 0.79215 D21 2.86379 -0.00001 0.00000 -0.00277 -0.00277 2.86102 D22 2.69220 -0.00005 0.00000 -0.00718 -0.00718 2.68502 D23 -2.16181 -0.00001 0.00000 -0.00188 -0.00188 -2.16368 D24 -0.09148 -0.00005 0.00000 -0.00333 -0.00333 -0.09481 D25 -0.02552 0.00001 0.00000 0.00003 0.00003 -0.02549 D26 3.12079 0.00001 0.00000 0.00025 0.00025 3.12105 D27 3.13429 0.00001 0.00000 -0.00061 -0.00061 3.13367 D28 -0.00259 0.00001 0.00000 -0.00039 -0.00039 -0.00298 D29 0.00036 -0.00001 0.00000 0.00038 0.00038 0.00074 D30 -3.13646 -0.00001 0.00000 0.00023 0.00023 -3.13623 D31 3.13741 0.00000 0.00000 0.00016 0.00016 3.13757 D32 0.00059 -0.00001 0.00000 0.00002 0.00002 0.00060 D33 0.02596 -0.00002 0.00000 -0.00069 -0.00069 0.02527 D34 -3.13336 -0.00002 0.00000 -0.00069 -0.00069 -3.13405 D35 -3.12059 -0.00002 0.00000 -0.00054 -0.00054 -3.12113 D36 0.00328 -0.00001 0.00000 -0.00054 -0.00054 0.00274 D37 0.88005 0.00004 0.00000 0.00117 0.00117 0.88123 D38 -1.02103 0.00009 0.00000 0.00150 0.00150 -1.01953 D39 2.68975 -0.00007 0.00000 -0.00078 -0.00078 2.68898 D40 -1.28670 -0.00003 0.00000 -0.00011 -0.00011 -1.28681 D41 3.09540 0.00002 0.00000 0.00022 0.00022 3.09562 D42 0.52300 -0.00014 0.00000 -0.00206 -0.00206 0.52094 D43 3.06350 -0.00001 0.00000 0.00056 0.00056 3.06405 D44 1.16241 0.00004 0.00000 0.00089 0.00089 1.16330 D45 -1.40999 -0.00012 0.00000 -0.00139 -0.00139 -1.41138 D46 -0.87998 -0.00001 0.00000 -0.00035 -0.00035 -0.88033 D47 1.02178 -0.00004 0.00000 -0.00029 -0.00030 1.02148 D48 -2.67323 -0.00009 0.00000 -0.00271 -0.00271 -2.67594 D49 1.28853 0.00007 0.00000 0.00126 0.00126 1.28979 D50 -3.09290 0.00004 0.00000 0.00132 0.00132 -3.09158 D51 -0.50472 -0.00001 0.00000 -0.00109 -0.00109 -0.50582 D52 -3.06356 0.00004 0.00000 0.00111 0.00111 -3.06245 D53 -1.16180 0.00001 0.00000 0.00117 0.00117 -1.16063 D54 1.42637 -0.00004 0.00000 -0.00124 -0.00124 1.42513 Item Value Threshold Converged? Maximum Force 0.000271 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.005481 0.001800 NO RMS Displacement 0.001455 0.001200 NO Predicted change in Energy=-1.443413D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.765632 -0.713361 -0.466783 2 6 0 0.785099 0.745569 -0.414820 3 6 0 1.977055 1.394614 0.116253 4 6 0 3.049806 0.675448 0.525493 5 6 0 3.029719 -0.771613 0.475279 6 6 0 1.938140 -1.430620 0.017408 7 6 0 -0.405196 -1.370169 -0.759852 8 6 0 -0.367582 1.453187 -0.656819 9 1 0 1.974612 2.483819 0.154947 10 1 0 3.949764 1.157974 0.905395 11 1 0 3.915364 -1.304112 0.820497 12 1 0 1.905523 -2.519390 -0.019843 13 1 0 -1.142311 -1.012491 -1.472692 14 1 0 -1.116007 1.168883 -1.390348 15 16 0 -1.616581 0.001762 0.740775 16 8 0 -1.134965 -0.053382 2.079647 17 8 0 -2.966122 0.025323 0.281676 18 1 0 -0.453716 2.497448 -0.378965 19 1 0 -0.520961 -2.429140 -0.559171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459985 0.000000 3 C 2.500207 1.457414 0.000000 4 C 2.851465 2.453162 1.354797 0.000000 5 C 2.452951 2.851742 2.435065 1.448070 0.000000 6 C 1.457284 2.500424 2.827231 2.435051 1.354799 7 C 1.374091 2.451979 3.753226 4.215887 3.698982 8 C 2.452390 1.374031 2.469492 3.698821 4.215808 9 H 3.474210 2.181991 1.089894 2.136248 3.437106 10 H 3.939983 3.453715 2.137832 1.089533 2.180548 11 H 3.453533 3.940273 3.396487 2.180567 1.089540 12 H 2.181937 3.474380 3.917023 3.437115 2.136279 13 H 2.177517 2.815099 4.248452 4.941228 4.610689 14 H 2.817158 2.178315 3.447874 4.611717 4.942989 15 S 2.764875 2.767077 3.904392 4.719678 4.717701 16 O 3.245327 3.247667 3.954273 4.523152 4.520448 17 O 3.877091 3.882721 5.131990 6.055865 6.051669 18 H 3.435667 2.145933 2.714798 4.051222 4.852918 19 H 2.146568 3.435900 4.617074 4.854414 4.052754 6 7 8 9 10 6 C 0.000000 7 C 2.469618 0.000000 8 C 3.753302 2.825486 0.000000 9 H 3.917024 4.620992 2.684592 0.000000 10 H 3.396464 5.303794 4.600775 2.494446 0.000000 11 H 2.137842 4.600990 5.303657 4.307887 2.463790 12 H 1.089895 2.684725 4.621051 5.006737 4.307899 13 H 3.447377 1.086007 2.710244 4.958689 6.024570 14 H 4.250531 2.711008 1.085834 3.697150 5.561708 15 S 3.900131 2.366755 2.370633 4.404595 5.687541 16 O 3.948872 3.213915 3.216656 4.450992 5.357306 17 O 5.122635 3.096856 3.109981 5.520064 7.035723 18 H 4.616037 3.886629 1.084021 2.486367 4.778536 19 H 2.716002 1.084017 3.886583 5.556529 5.916057 11 12 13 14 15 11 H 0.000000 12 H 2.494500 0.000000 13 H 5.560920 3.697406 0.000000 14 H 6.026461 4.960977 2.183087 0.000000 15 S 5.684547 4.397723 2.480539 2.480812 0.000000 16 O 5.353093 4.442254 3.679546 3.679016 1.423929 17 O 7.029407 5.504489 2.735169 2.743414 1.425689 18 H 5.914340 5.555505 3.740330 1.796276 2.972291 19 H 4.780183 2.487337 1.796522 3.740415 2.966400 16 17 18 19 16 O 0.000000 17 O 2.567495 0.000000 18 H 3.607715 3.586089 0.000000 19 H 3.603414 3.565140 4.930341 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 0.654354 -0.727381 -0.647861 2 6 0 0.657687 0.732596 -0.644505 3 6 0 1.805231 1.412000 -0.056619 4 6 0 2.853898 0.718663 0.448413 5 6 0 2.849726 -0.729400 0.446354 6 6 0 1.797443 -1.415216 -0.061423 7 6 0 -0.488193 -1.406351 -0.996734 8 6 0 -0.481969 1.419114 -0.987777 9 1 0 1.790789 2.501797 -0.055360 10 1 0 3.721818 1.223412 0.871526 11 1 0 3.714460 -1.240365 0.868545 12 1 0 1.776805 -2.504914 -0.063625 13 1 0 -1.178298 -1.080778 -1.769501 14 1 0 -1.176427 1.102287 -1.760036 15 16 0 -1.810368 0.001728 0.371000 16 8 0 -1.420244 -0.003341 1.740435 17 8 0 -3.125804 -0.004797 -0.178704 18 1 0 -0.595746 2.471084 -0.752161 19 1 0 -0.608183 -2.459215 -0.768316 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0043149 0.7012683 0.6549205 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7164597487 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_guessts_tsberny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000432 -0.000075 -0.000061 Ang= -0.05 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) = 0.400359045238E-02 A.U. after 15 cycles NFock= 14 Conv=0.25D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038328 0.000065744 -0.000040698 2 6 0.000045503 -0.000048816 0.000045439 3 6 -0.000088495 0.000056644 0.000009757 4 6 0.000063821 -0.000041435 0.000018946 5 6 0.000084638 0.000049603 0.000016134 6 6 -0.000061596 -0.000052382 -0.000016139 7 6 -0.000007371 -0.000197919 -0.000100519 8 6 0.000008120 0.000217905 -0.000081871 9 1 -0.000006295 0.000002870 -0.000003469 10 1 0.000008349 -0.000010266 0.000002654 11 1 0.000010280 0.000010617 0.000001900 12 1 -0.000011199 -0.000002911 -0.000001184 13 1 -0.000034232 -0.000001545 0.000066320 14 1 0.000012162 -0.000081466 0.000057532 15 16 -0.000102124 -0.000151602 0.000034349 16 8 0.000022410 0.000032946 0.000001567 17 8 -0.000002649 0.000131987 -0.000018433 18 1 -0.000006234 0.000015462 0.000002070 19 1 0.000026585 0.000004564 0.000005643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000217905 RMS 0.000062516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000112700 RMS 0.000032271 Search for a saddle point. Step number 20 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 14 15 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03695 0.00583 0.00676 0.01009 0.01064 Eigenvalues --- 0.01238 0.01353 0.01633 0.01804 0.02220 Eigenvalues --- 0.02565 0.02708 0.02760 0.02944 0.03117 Eigenvalues --- 0.03351 0.03588 0.04105 0.04197 0.04991 Eigenvalues --- 0.05453 0.05582 0.05785 0.06704 0.10306 Eigenvalues --- 0.10483 0.10911 0.11328 0.11469 0.11776 Eigenvalues --- 0.15030 0.15468 0.16085 0.25613 0.25705 Eigenvalues --- 0.26163 0.26344 0.26966 0.27048 0.27727 Eigenvalues --- 0.28132 0.33931 0.36778 0.39445 0.47978 Eigenvalues --- 0.49527 0.51413 0.52103 0.53461 0.53992 Eigenvalues --- 0.74902 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D9 D22 1 -0.61389 -0.51553 -0.24086 0.23251 -0.20355 D12 A31 D51 A28 D10 1 0.17728 0.14984 -0.13086 0.12442 0.10346 RFO step: Lambda0=1.540989601D-07 Lambda=-2.30313822D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00186436 RMS(Int)= 0.00000196 Iteration 2 RMS(Cart)= 0.00000221 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75897 0.00006 0.00000 -0.00021 -0.00021 2.75876 R2 2.75387 0.00002 0.00000 0.00006 0.00006 2.75392 R3 2.59666 0.00011 0.00000 0.00049 0.00049 2.59715 R4 2.75411 0.00000 0.00000 -0.00002 -0.00002 2.75410 R5 2.59654 0.00007 0.00000 0.00045 0.00045 2.59699 R6 2.56019 0.00009 0.00000 0.00009 0.00009 2.56028 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73646 -0.00001 0.00000 -0.00009 -0.00009 2.73637 R9 2.05892 0.00000 0.00000 0.00001 0.00001 2.05893 R10 2.56020 0.00011 0.00000 0.00013 0.00013 2.56033 R11 2.05893 0.00000 0.00000 0.00000 0.00000 2.05893 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05226 -0.00002 0.00000 -0.00025 -0.00025 2.05201 R14 4.47252 0.00009 0.00000 0.00227 0.00227 4.47479 R15 2.04850 -0.00001 0.00000 -0.00014 -0.00014 2.04836 R16 2.05193 -0.00003 0.00000 -0.00001 -0.00001 2.05192 R17 4.47985 0.00004 0.00000 -0.00242 -0.00242 4.47743 R18 2.04850 0.00002 0.00000 0.00000 0.00000 2.04850 R19 2.69084 0.00001 0.00000 -0.00002 -0.00002 2.69081 R20 2.69416 0.00001 0.00000 0.00002 0.00002 2.69418 A1 2.05927 -0.00001 0.00000 -0.00010 -0.00009 2.05918 A2 2.09048 0.00002 0.00000 0.00082 0.00081 2.09129 A3 2.11901 -0.00001 0.00000 -0.00060 -0.00060 2.11842 A4 2.05883 0.00002 0.00000 0.00012 0.00012 2.05895 A5 2.09113 0.00003 0.00000 0.00060 0.00060 2.09173 A6 2.11874 -0.00004 0.00000 -0.00058 -0.00058 2.11816 A7 2.11913 0.00000 0.00000 -0.00002 -0.00002 2.11911 A8 2.04447 -0.00001 0.00000 -0.00007 -0.00007 2.04440 A9 2.11946 0.00001 0.00000 0.00009 0.00009 2.11955 A10 2.10482 0.00000 0.00000 -0.00004 -0.00004 2.10478 A11 2.12266 0.00001 0.00000 0.00017 0.00017 2.12284 A12 2.05569 -0.00001 0.00000 -0.00013 -0.00013 2.05556 A13 2.10480 0.00000 0.00000 -0.00003 -0.00003 2.10477 A14 2.05571 -0.00001 0.00000 -0.00014 -0.00014 2.05557 A15 2.12267 0.00002 0.00000 0.00016 0.00016 2.12283 A16 2.11898 0.00000 0.00000 0.00004 0.00004 2.11903 A17 2.04457 -0.00001 0.00000 -0.00013 -0.00013 2.04443 A18 2.11950 0.00001 0.00000 0.00009 0.00009 2.11959 A19 2.16627 -0.00001 0.00000 0.00003 0.00003 2.16630 A20 1.59461 -0.00003 0.00000 -0.00031 -0.00031 1.59430 A21 2.11585 0.00002 0.00000 -0.00018 -0.00018 2.11567 A22 1.44835 -0.00004 0.00000 -0.00160 -0.00160 1.44675 A23 1.95064 0.00000 0.00000 0.00049 0.00049 1.95113 A24 1.97603 0.00004 0.00000 0.00092 0.00092 1.97696 A25 2.16804 -0.00003 0.00000 -0.00087 -0.00087 2.16717 A26 1.59365 -0.00002 0.00000 0.00061 0.00061 1.59425 A27 2.11486 0.00001 0.00000 0.00016 0.00016 2.11503 A28 1.44528 -0.00004 0.00000 -0.00047 -0.00047 1.44481 A29 1.95046 0.00003 0.00000 0.00055 0.00055 1.95102 A30 1.97885 0.00001 0.00000 0.00002 0.00002 1.97887 A31 1.27807 0.00005 0.00000 0.00098 0.00098 1.27906 A32 1.98297 -0.00002 0.00000 -0.00072 -0.00072 1.98225 A33 1.86492 0.00004 0.00000 0.00163 0.00164 1.86656 A34 1.98214 -0.00005 0.00000 -0.00006 -0.00006 1.98208 A35 1.87419 -0.00004 0.00000 -0.00220 -0.00220 1.87199 A36 2.24412 0.00003 0.00000 0.00053 0.00053 2.24465 D1 0.00164 -0.00001 0.00000 -0.00015 -0.00015 0.00149 D2 -2.96049 -0.00001 0.00000 -0.00091 -0.00091 -2.96140 D3 2.96417 -0.00001 0.00000 0.00054 0.00054 2.96470 D4 0.00203 -0.00001 0.00000 -0.00021 -0.00022 0.00182 D5 -0.02582 0.00000 0.00000 -0.00043 -0.00043 -0.02625 D6 3.13276 0.00000 0.00000 -0.00019 -0.00019 3.13257 D7 -2.98526 0.00000 0.00000 -0.00128 -0.00128 -2.98654 D8 0.17332 0.00000 0.00000 -0.00105 -0.00105 0.17227 D9 0.64262 -0.00003 0.00000 -0.00029 -0.00029 0.64233 D10 -0.79636 0.00004 0.00000 0.00186 0.00186 -0.79450 D11 -2.86282 0.00001 0.00000 0.00101 0.00101 -2.86181 D12 -2.68433 -0.00004 0.00000 0.00049 0.00049 -2.68384 D13 2.15988 0.00003 0.00000 0.00264 0.00264 2.16252 D14 0.09342 0.00000 0.00000 0.00179 0.00179 0.09521 D15 0.02365 0.00001 0.00000 0.00061 0.00061 0.02426 D16 -3.13479 0.00000 0.00000 0.00054 0.00054 -3.13424 D17 2.98280 0.00002 0.00000 0.00151 0.00151 2.98431 D18 -0.17564 0.00001 0.00000 0.00144 0.00144 -0.17420 D19 -0.64233 0.00005 0.00000 -0.00041 -0.00041 -0.64274 D20 0.79215 -0.00001 0.00000 -0.00050 -0.00050 0.79164 D21 2.86102 0.00000 0.00000 0.00000 0.00000 2.86102 D22 2.68502 0.00004 0.00000 -0.00127 -0.00127 2.68376 D23 -2.16368 -0.00002 0.00000 -0.00136 -0.00136 -2.16505 D24 -0.09481 -0.00001 0.00000 -0.00085 -0.00085 -0.09567 D25 -0.02549 -0.00001 0.00000 -0.00050 -0.00050 -0.02599 D26 3.12105 -0.00001 0.00000 -0.00047 -0.00047 3.12058 D27 3.13367 0.00001 0.00000 -0.00043 -0.00043 3.13325 D28 -0.00298 0.00000 0.00000 -0.00039 -0.00039 -0.00337 D29 0.00074 -0.00001 0.00000 -0.00010 -0.00010 0.00064 D30 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13623 D31 3.13757 0.00000 0.00000 -0.00013 -0.00013 3.13744 D32 0.00060 0.00000 0.00000 -0.00003 -0.00003 0.00058 D33 0.02527 0.00001 0.00000 0.00057 0.00057 0.02583 D34 -3.13405 0.00001 0.00000 0.00032 0.00032 -3.13373 D35 -3.12113 0.00000 0.00000 0.00046 0.00046 -3.12067 D36 0.00274 0.00000 0.00000 0.00021 0.00021 0.00295 D37 0.88123 -0.00003 0.00000 -0.00155 -0.00155 0.87968 D38 -1.01953 0.00000 0.00000 -0.00195 -0.00195 -1.02148 D39 2.68898 -0.00008 0.00000 -0.00405 -0.00405 2.68493 D40 -1.28681 -0.00003 0.00000 -0.00170 -0.00170 -1.28851 D41 3.09562 0.00001 0.00000 -0.00211 -0.00211 3.09351 D42 0.52094 -0.00007 0.00000 -0.00421 -0.00421 0.51673 D43 3.06405 -0.00002 0.00000 -0.00161 -0.00161 3.06244 D44 1.16330 0.00002 0.00000 -0.00202 -0.00202 1.16128 D45 -1.41138 -0.00006 0.00000 -0.00411 -0.00411 -1.41549 D46 -0.88033 0.00002 0.00000 0.00136 0.00136 -0.87897 D47 1.02148 0.00003 0.00000 0.00093 0.00093 1.02241 D48 -2.67594 -0.00004 0.00000 -0.00116 -0.00116 -2.67710 D49 1.28979 0.00000 0.00000 0.00043 0.00043 1.29022 D50 -3.09158 0.00001 0.00000 0.00000 0.00000 -3.09158 D51 -0.50582 -0.00007 0.00000 -0.00210 -0.00209 -0.50791 D52 -3.06245 0.00001 0.00000 0.00084 0.00084 -3.06161 D53 -1.16063 0.00002 0.00000 0.00041 0.00041 -1.16022 D54 1.42513 -0.00005 0.00000 -0.00169 -0.00169 1.42344 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.009982 0.001800 NO RMS Displacement 0.001864 0.001200 NO Predicted change in Energy=-1.074429D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.765650 -0.713776 -0.465893 2 6 0 0.784746 0.745033 -0.413500 3 6 0 1.976764 1.394395 0.117021 4 6 0 3.050334 0.675520 0.524784 5 6 0 3.030765 -0.771480 0.474032 6 6 0 1.938811 -1.430749 0.017228 7 6 0 -0.404723 -1.371905 -0.759044 8 6 0 -0.367866 1.453261 -0.655386 9 1 0 1.973646 2.483571 0.156451 10 1 0 3.950585 1.158130 0.903894 11 1 0 3.917080 -1.303630 0.818066 12 1 0 1.906357 -2.519518 -0.020176 13 1 0 -1.142287 -1.014856 -1.471531 14 1 0 -1.115601 1.168966 -1.389617 15 16 0 -1.618279 0.002499 0.739460 16 8 0 -1.138377 -0.052996 2.078921 17 8 0 -2.966972 0.030605 0.278098 18 1 0 -0.453851 2.497434 -0.377164 19 1 0 -0.519509 -2.430756 -0.557567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459875 0.000000 3 C 2.500195 1.457406 0.000000 4 C 2.851555 2.453181 1.354844 0.000000 5 C 2.453067 2.851689 2.435034 1.448022 0.000000 6 C 1.457313 2.500284 2.827161 2.435050 1.354869 7 C 1.374351 2.452684 3.753849 4.216347 3.699130 8 C 2.452921 1.374267 2.469285 3.698888 4.216130 9 H 3.474133 2.181935 1.089894 2.136345 3.437108 10 H 3.940072 3.453797 2.137980 1.089536 2.180423 11 H 3.453692 3.940215 3.396414 2.180436 1.089540 12 H 2.181875 3.474192 3.916949 3.437140 2.136392 13 H 2.177655 2.816043 4.249291 4.941732 4.610729 14 H 2.817284 2.178036 3.447245 4.611229 4.942760 15 S 2.765690 2.766803 3.905014 4.721757 4.720498 16 O 3.246232 3.247678 3.955767 4.526740 4.524780 17 O 3.878155 3.881250 5.130925 6.056793 6.054303 18 H 3.436121 2.146241 2.714554 4.051196 4.853131 19 H 2.146638 3.436200 4.617167 4.854298 4.052387 6 7 8 9 10 6 C 0.000000 7 C 2.469456 0.000000 8 C 3.753756 2.827307 0.000000 9 H 3.916950 4.621630 2.683896 0.000000 10 H 3.396426 5.304258 4.600813 2.494745 0.000000 11 H 2.138001 4.601078 5.303987 4.307849 2.463484 12 H 1.089894 2.684033 4.621532 5.006657 4.307884 13 H 3.447106 1.085874 2.712457 4.959673 6.025103 14 H 4.250549 2.712747 1.085830 3.696209 5.561165 15 S 3.902397 2.367956 2.369354 4.404263 5.689883 16 O 3.951944 3.214314 3.215421 4.451376 5.361441 17 O 5.125457 3.099648 3.106557 5.517386 7.036727 18 H 4.616384 3.888448 1.084019 2.485494 4.778483 19 H 2.715463 1.083944 3.888207 5.556640 5.915887 11 12 13 14 15 11 H 0.000000 12 H 2.494802 0.000000 13 H 5.560831 3.696576 0.000000 14 H 6.026233 4.961100 2.185521 0.000000 15 S 5.687912 4.400077 2.479932 2.479173 0.000000 16 O 5.358310 4.445261 3.678438 3.677563 1.423918 17 O 7.032917 5.508306 2.735629 2.739474 1.425699 18 H 5.914533 5.555882 3.742695 1.796609 2.971101 19 H 4.779759 2.486261 1.796651 3.742410 2.968216 16 17 18 19 16 O 0.000000 17 O 2.567822 0.000000 18 H 3.606331 3.581954 0.000000 19 H 3.603861 3.570253 4.931928 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 0.655212 -0.728422 -0.645831 2 6 0 0.657069 0.731451 -0.643734 3 6 0 1.804337 1.412671 -0.057436 4 6 0 2.854541 0.720936 0.446726 5 6 0 2.851991 -0.727083 0.445818 6 6 0 1.799658 -1.414485 -0.059895 7 6 0 -0.486438 -1.409949 -0.993681 8 6 0 -0.483115 1.417350 -0.987442 9 1 0 1.788367 2.502447 -0.056727 10 1 0 3.722526 1.226867 0.868300 11 1 0 3.717941 -1.236613 0.867253 12 1 0 1.779999 -2.504202 -0.060991 13 1 0 -1.177420 -1.086389 -1.766323 14 1 0 -1.176772 1.099122 -1.759840 15 16 0 -1.811397 0.001086 0.370387 16 8 0 -1.422714 -0.002482 1.740225 17 8 0 -3.125992 -0.002564 -0.181377 18 1 0 -0.597491 2.469431 -0.752621 19 1 0 -0.604678 -2.462481 -0.763180 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0052539 0.7009323 0.6544121 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6951556273 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_guessts_tsberny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000567 0.000095 -0.000229 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400241480378E-02 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000146717 -0.000090904 -0.000090180 2 6 -0.000042418 0.000088282 0.000001958 3 6 -0.000055568 0.000010786 0.000038771 4 6 0.000033648 -0.000012289 0.000008635 5 6 0.000022739 0.000001745 -0.000002171 6 6 -0.000009106 -0.000008155 0.000012823 7 6 0.000161992 0.000123919 0.000018434 8 6 0.000101220 -0.000051585 -0.000063649 9 1 0.000009238 0.000000410 -0.000004904 10 1 -0.000005369 0.000006788 0.000002617 11 1 -0.000004449 -0.000006670 -0.000001556 12 1 0.000006244 -0.000001080 0.000004710 13 1 -0.000044049 -0.000005738 0.000017184 14 1 -0.000010554 -0.000019272 0.000009337 15 16 -0.000026558 -0.000120760 0.000053336 16 8 -0.000016427 0.000025469 -0.000006423 17 8 0.000011062 0.000079562 0.000013464 18 1 -0.000006628 -0.000009255 -0.000004892 19 1 0.000021700 -0.000011252 -0.000007492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161992 RMS 0.000050089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000155437 RMS 0.000023845 Search for a saddle point. Step number 21 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 14 15 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.03378 0.00503 0.00568 0.00830 0.01052 Eigenvalues --- 0.01215 0.01263 0.01628 0.01820 0.02152 Eigenvalues --- 0.02494 0.02690 0.02760 0.02904 0.03026 Eigenvalues --- 0.03308 0.03599 0.04082 0.04262 0.04960 Eigenvalues --- 0.05414 0.05575 0.05785 0.06657 0.10320 Eigenvalues --- 0.10488 0.10911 0.11328 0.11472 0.11881 Eigenvalues --- 0.15030 0.15471 0.16086 0.25614 0.25709 Eigenvalues --- 0.26162 0.26345 0.26962 0.27049 0.27727 Eigenvalues --- 0.28132 0.33962 0.36779 0.39474 0.47977 Eigenvalues --- 0.49528 0.51413 0.52104 0.53477 0.53992 Eigenvalues --- 0.74921 Eigenvectors required to have negative eigenvalues: R17 R14 D9 D19 D22 1 -0.60251 -0.54324 0.24830 -0.23267 -0.17908 D12 A31 A28 A22 D51 1 0.16802 0.14350 0.12272 0.11362 -0.10624 RFO step: Lambda0=1.251110737D-07 Lambda=-1.42420799D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00158574 RMS(Int)= 0.00000231 Iteration 2 RMS(Cart)= 0.00000226 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75876 0.00001 0.00000 -0.00011 -0.00011 2.75865 R2 2.75392 0.00002 0.00000 0.00000 0.00000 2.75392 R3 2.59715 -0.00016 0.00000 -0.00039 -0.00039 2.59675 R4 2.75410 0.00000 0.00000 -0.00017 -0.00017 2.75392 R5 2.59699 -0.00010 0.00000 -0.00025 -0.00025 2.59674 R6 2.56028 0.00003 0.00000 0.00017 0.00017 2.56046 R7 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05959 R8 2.73637 0.00001 0.00000 -0.00008 -0.00008 2.73628 R9 2.05893 0.00000 0.00000 -0.00001 -0.00001 2.05891 R10 2.56033 0.00002 0.00000 0.00013 0.00013 2.56046 R11 2.05893 0.00000 0.00000 -0.00001 -0.00001 2.05892 R12 2.05960 0.00000 0.00000 -0.00001 -0.00001 2.05960 R13 2.05201 0.00002 0.00000 0.00002 0.00002 2.05203 R14 4.47479 0.00002 0.00000 0.00005 0.00005 4.47484 R15 2.04836 0.00001 0.00000 0.00019 0.00019 2.04855 R16 2.05192 0.00001 0.00000 0.00008 0.00008 2.05200 R17 4.47743 0.00002 0.00000 -0.00179 -0.00179 4.47564 R18 2.04850 -0.00001 0.00000 0.00001 0.00001 2.04851 R19 2.69081 -0.00001 0.00000 -0.00004 -0.00004 2.69078 R20 2.69418 -0.00001 0.00000 -0.00001 -0.00001 2.69417 A1 2.05918 -0.00001 0.00000 -0.00012 -0.00012 2.05906 A2 2.09129 0.00000 0.00000 0.00006 0.00006 2.09135 A3 2.11842 0.00000 0.00000 0.00004 0.00004 2.11846 A4 2.05895 0.00001 0.00000 0.00019 0.00019 2.05914 A5 2.09173 -0.00002 0.00000 -0.00064 -0.00064 2.09109 A6 2.11816 0.00001 0.00000 0.00047 0.00047 2.11863 A7 2.11911 0.00000 0.00000 -0.00008 -0.00008 2.11903 A8 2.04440 0.00001 0.00000 0.00010 0.00010 2.04450 A9 2.11955 -0.00001 0.00000 -0.00002 -0.00002 2.11953 A10 2.10478 0.00000 0.00000 -0.00004 -0.00004 2.10474 A11 2.12284 -0.00001 0.00000 -0.00007 -0.00007 2.12276 A12 2.05556 0.00001 0.00000 0.00011 0.00011 2.05567 A13 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05557 0.00001 0.00000 0.00009 0.00009 2.05566 A15 2.12283 -0.00001 0.00000 -0.00009 -0.00009 2.12274 A16 2.11903 0.00000 0.00000 0.00002 0.00002 2.11905 A17 2.04443 0.00001 0.00000 0.00008 0.00008 2.04451 A18 2.11959 -0.00001 0.00000 -0.00010 -0.00010 2.11949 A19 2.16630 0.00002 0.00000 0.00104 0.00104 2.16734 A20 1.59430 0.00002 0.00000 0.00019 0.00019 1.59449 A21 2.11567 -0.00002 0.00000 -0.00079 -0.00079 2.11488 A22 1.44675 -0.00001 0.00000 -0.00071 -0.00071 1.44604 A23 1.95113 0.00000 0.00000 -0.00026 -0.00026 1.95087 A24 1.97696 -0.00001 0.00000 0.00085 0.00085 1.97781 A25 2.16717 0.00001 0.00000 0.00025 0.00025 2.16742 A26 1.59425 0.00001 0.00000 0.00027 0.00027 1.59452 A27 2.11503 -0.00001 0.00000 -0.00005 -0.00005 2.11498 A28 1.44481 0.00000 0.00000 0.00088 0.00088 1.44569 A29 1.95102 0.00000 0.00000 -0.00036 -0.00036 1.95066 A30 1.97887 -0.00002 0.00000 -0.00064 -0.00063 1.97823 A31 1.27906 -0.00005 0.00000 -0.00019 -0.00019 1.27886 A32 1.98225 0.00003 0.00000 -0.00042 -0.00042 1.98184 A33 1.86656 0.00003 0.00000 0.00239 0.00239 1.86895 A34 1.98208 0.00001 0.00000 0.00142 0.00142 1.98350 A35 1.87199 -0.00002 0.00000 -0.00299 -0.00299 1.86900 A36 2.24465 -0.00002 0.00000 -0.00020 -0.00020 2.24445 D1 0.00149 -0.00001 0.00000 -0.00117 -0.00117 0.00032 D2 -2.96140 -0.00001 0.00000 -0.00140 -0.00140 -2.96280 D3 2.96470 -0.00001 0.00000 -0.00130 -0.00130 2.96340 D4 0.00182 -0.00002 0.00000 -0.00154 -0.00154 0.00028 D5 -0.02625 0.00000 0.00000 0.00020 0.00020 -0.02605 D6 3.13257 0.00000 0.00000 0.00015 0.00015 3.13273 D7 -2.98654 0.00001 0.00000 0.00033 0.00033 -2.98621 D8 0.17227 0.00000 0.00000 0.00029 0.00029 0.17256 D9 0.64233 -0.00002 0.00000 0.00025 0.00025 0.64258 D10 -0.79450 -0.00001 0.00000 0.00105 0.00105 -0.79345 D11 -2.86181 -0.00002 0.00000 0.00016 0.00016 -2.86165 D12 -2.68384 -0.00002 0.00000 0.00009 0.00009 -2.68375 D13 2.16252 -0.00002 0.00000 0.00090 0.00090 2.16341 D14 0.09521 -0.00002 0.00000 0.00000 0.00000 0.09521 D15 0.02426 0.00001 0.00000 0.00134 0.00134 0.02560 D16 -3.13424 0.00000 0.00000 0.00098 0.00098 -3.13326 D17 2.98431 0.00001 0.00000 0.00146 0.00146 2.98576 D18 -0.17420 0.00000 0.00000 0.00110 0.00110 -0.17310 D19 -0.64274 0.00002 0.00000 0.00005 0.00005 -0.64270 D20 0.79164 0.00003 0.00000 0.00128 0.00128 0.79292 D21 2.86102 0.00001 0.00000 0.00067 0.00067 2.86169 D22 2.68376 0.00002 0.00000 -0.00016 -0.00016 2.68360 D23 -2.16505 0.00003 0.00000 0.00107 0.00107 -2.16397 D24 -0.09567 0.00001 0.00000 0.00047 0.00047 -0.09520 D25 -0.02599 0.00000 0.00000 -0.00050 -0.00050 -0.02649 D26 3.12058 0.00000 0.00000 -0.00034 -0.00034 3.12024 D27 3.13325 0.00001 0.00000 -0.00012 -0.00012 3.13312 D28 -0.00337 0.00001 0.00000 0.00004 0.00004 -0.00333 D29 0.00064 -0.00001 0.00000 -0.00054 -0.00054 0.00010 D30 -3.13623 0.00000 0.00000 -0.00025 -0.00025 -3.13647 D31 3.13744 0.00000 0.00000 -0.00069 -0.00069 3.13675 D32 0.00058 0.00000 0.00000 -0.00040 -0.00040 0.00018 D33 0.02583 0.00000 0.00000 0.00067 0.00067 0.02651 D34 -3.13373 0.00001 0.00000 0.00072 0.00072 -3.13301 D35 -3.12067 0.00000 0.00000 0.00037 0.00037 -3.12030 D36 0.00295 0.00000 0.00000 0.00042 0.00042 0.00337 D37 0.87968 0.00001 0.00000 -0.00011 -0.00011 0.87957 D38 -1.02148 0.00002 0.00000 -0.00168 -0.00168 -1.02316 D39 2.68493 -0.00003 0.00000 -0.00392 -0.00393 2.68100 D40 -1.28851 -0.00001 0.00000 -0.00118 -0.00118 -1.28969 D41 3.09351 0.00001 0.00000 -0.00275 -0.00275 3.09076 D42 0.51673 -0.00005 0.00000 -0.00499 -0.00499 0.51174 D43 3.06244 0.00000 0.00000 -0.00063 -0.00063 3.06182 D44 1.16128 0.00001 0.00000 -0.00220 -0.00220 1.15909 D45 -1.41549 -0.00004 0.00000 -0.00444 -0.00444 -1.41994 D46 -0.87897 -0.00001 0.00000 -0.00060 -0.00061 -0.87958 D47 1.02241 0.00000 0.00000 -0.00137 -0.00137 1.02104 D48 -2.67710 -0.00004 0.00000 -0.00383 -0.00383 -2.68093 D49 1.29022 0.00000 0.00000 -0.00044 -0.00044 1.28978 D50 -3.09158 0.00001 0.00000 -0.00121 -0.00121 -3.09279 D51 -0.50791 -0.00003 0.00000 -0.00367 -0.00367 -0.51157 D52 -3.06161 0.00000 0.00000 -0.00049 -0.00049 -3.06209 D53 -1.16022 0.00001 0.00000 -0.00125 -0.00126 -1.16148 D54 1.42344 -0.00003 0.00000 -0.00371 -0.00371 1.41973 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.012088 0.001800 NO RMS Displacement 0.001586 0.001200 NO Predicted change in Energy=-6.495789D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.765742 -0.714019 -0.465886 2 6 0 0.784671 0.744720 -0.413112 3 6 0 1.976095 1.394265 0.118265 4 6 0 3.050207 0.675541 0.525170 5 6 0 3.031342 -0.771377 0.473084 6 6 0 1.939328 -1.430813 0.016465 7 6 0 -0.404517 -1.372200 -0.758394 8 6 0 -0.368108 1.452097 -0.655933 9 1 0 1.972386 2.483391 0.158803 10 1 0 3.950188 1.158349 0.904650 11 1 0 3.918034 -1.303481 0.816192 12 1 0 1.907259 -2.519579 -0.021269 13 1 0 -1.143168 -1.016127 -1.470263 14 1 0 -1.115180 1.167540 -1.390798 15 16 0 -1.618184 0.002995 0.739335 16 8 0 -1.139184 -0.053687 2.079050 17 8 0 -2.966602 0.037002 0.277584 18 1 0 -0.454808 2.496351 -0.378213 19 1 0 -0.518229 -2.431219 -0.556651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459817 0.000000 3 C 2.500210 1.457314 0.000000 4 C 2.851640 2.453123 1.354936 0.000000 5 C 2.453140 2.851565 2.435045 1.447979 0.000000 6 C 1.457313 2.500144 2.827151 2.435069 1.354935 7 C 1.374143 2.452496 3.753555 4.216147 3.699007 8 C 2.452304 1.374133 2.469416 3.699042 4.216014 9 H 3.474142 2.181910 1.089887 2.136409 3.437103 10 H 3.940155 3.453706 2.138013 1.089529 2.180452 11 H 3.453713 3.940087 3.396478 2.180447 1.089533 12 H 2.181924 3.474104 3.916936 3.437109 2.136389 13 H 2.178068 2.816862 4.250084 4.942458 4.611185 14 H 2.816665 2.178091 3.447414 4.611230 4.942378 15 S 2.765822 2.766225 3.903870 4.721446 4.721083 16 O 3.246765 3.248006 3.955529 4.527396 4.526311 17 O 3.879069 3.879430 5.128138 6.055660 6.055330 18 H 3.435682 2.146098 2.714844 4.051738 4.853452 19 H 2.146065 3.435803 4.616438 4.853455 4.051528 6 7 8 9 10 6 C 0.000000 7 C 2.469303 0.000000 8 C 3.753339 2.826389 0.000000 9 H 3.916931 4.621310 2.684264 0.000000 10 H 3.396497 5.304041 4.601020 2.494739 0.000000 11 H 2.138003 4.600924 5.303902 4.307912 2.463628 12 H 1.089891 2.684054 4.621072 5.006634 4.307904 13 H 3.447333 1.085886 2.712192 4.960561 6.025847 14 H 4.249924 2.712057 1.085872 3.696728 5.561216 15 S 3.903107 2.367982 2.368409 4.402451 5.689371 16 O 3.953223 3.213923 3.215909 4.450391 5.361899 17 O 5.127457 3.102157 3.102599 5.512942 7.035099 18 H 4.616306 3.887512 1.084026 2.485926 4.779119 19 H 2.714565 1.084045 3.887485 5.555937 5.914993 11 12 13 14 15 11 H 0.000000 12 H 2.494685 0.000000 13 H 5.561135 3.696628 0.000000 14 H 6.025778 4.960403 2.185292 0.000000 15 S 5.688805 4.401210 2.479228 2.479243 0.000000 16 O 5.360248 4.446659 3.677489 3.678561 1.423899 17 O 7.034572 5.511800 2.736597 2.736673 1.425693 18 H 5.914988 5.555747 3.742181 1.796429 2.969711 19 H 4.778799 2.485444 1.796586 3.742088 2.968986 16 17 18 19 16 O 0.000000 17 O 2.567675 0.000000 18 H 3.606828 3.575972 0.000000 19 H 3.603493 3.575275 4.931208 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 0.655871 -0.728891 -0.645413 2 6 0 0.656380 0.730924 -0.643689 3 6 0 1.802471 1.413556 -0.056961 4 6 0 2.853833 0.723039 0.446701 5 6 0 2.853221 -0.724939 0.445244 6 6 0 1.801350 -1.413593 -0.059903 7 6 0 -0.485178 -1.411528 -0.992233 8 6 0 -0.484450 1.414859 -0.988627 9 1 0 1.784974 2.503302 -0.055741 10 1 0 3.721132 1.230079 0.868336 11 1 0 3.720024 -1.233548 0.866017 12 1 0 1.782959 -2.503329 -0.060746 13 1 0 -1.177552 -1.089877 -1.764443 14 1 0 -1.177169 1.095413 -1.761422 15 16 0 -1.811284 -0.000086 0.370343 16 8 0 -1.423467 -0.003837 1.740406 17 8 0 -3.125650 0.000828 -0.181965 18 1 0 -0.600335 2.467023 -0.754892 19 1 0 -0.601523 -2.464181 -0.760849 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0056419 0.7009243 0.6544269 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7025315852 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_guessts_tsberny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000201 0.000019 -0.000242 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) = 0.400190183166E-02 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000096187 0.000010628 -0.000019095 2 6 0.000051583 -0.000030544 -0.000024007 3 6 0.000035514 -0.000014938 0.000030671 4 6 -0.000036273 0.000034776 -0.000013562 5 6 -0.000034994 -0.000032622 -0.000005885 6 6 0.000049867 0.000008236 0.000033289 7 6 -0.000075727 -0.000107304 -0.000015916 8 6 -0.000050389 0.000142219 -0.000019188 9 1 0.000006581 0.000000286 -0.000002554 10 1 -0.000003209 0.000002603 0.000003642 11 1 -0.000002129 -0.000002571 0.000001284 12 1 0.000007381 -0.000000270 -0.000007175 13 1 0.000012685 0.000014926 0.000004190 14 1 0.000004869 -0.000031345 0.000006289 15 16 -0.000015853 -0.000032847 0.000026220 16 8 0.000004725 0.000021328 0.000010843 17 8 -0.000019156 0.000009721 0.000004972 18 1 -0.000012799 0.000009511 0.000001565 19 1 -0.000018862 -0.000001792 -0.000015582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000142219 RMS 0.000035358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000114989 RMS 0.000019832 Search for a saddle point. Step number 22 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 14 15 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.03491 0.00503 0.00709 0.00786 0.01063 Eigenvalues --- 0.01206 0.01258 0.01586 0.01812 0.02161 Eigenvalues --- 0.02500 0.02690 0.02762 0.02902 0.03014 Eigenvalues --- 0.03304 0.03606 0.04056 0.04357 0.04953 Eigenvalues --- 0.05402 0.05568 0.05779 0.06654 0.10283 Eigenvalues --- 0.10491 0.10911 0.11321 0.11472 0.11870 Eigenvalues --- 0.15030 0.15471 0.16084 0.25614 0.25711 Eigenvalues --- 0.26165 0.26345 0.26987 0.27051 0.27728 Eigenvalues --- 0.28132 0.34056 0.36791 0.39556 0.47975 Eigenvalues --- 0.49529 0.51415 0.52107 0.53488 0.53992 Eigenvalues --- 0.75015 Eigenvectors required to have negative eigenvalues: R17 R14 D9 D19 D22 1 -0.58584 -0.54823 0.25271 -0.24131 -0.18567 D12 A31 A22 A28 D10 1 0.17501 0.14812 0.11863 0.11594 0.09356 RFO step: Lambda0=2.505944342D-08 Lambda=-3.00193563D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00067383 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75865 0.00005 0.00000 0.00014 0.00014 2.75879 R2 2.75392 0.00002 0.00000 -0.00001 -0.00001 2.75391 R3 2.59675 0.00011 0.00000 0.00035 0.00035 2.59710 R4 2.75392 0.00001 0.00000 -0.00003 -0.00003 2.75390 R5 2.59674 0.00010 0.00000 0.00036 0.00036 2.59710 R6 2.56046 -0.00004 0.00000 -0.00009 -0.00009 2.56037 R7 2.05959 0.00000 0.00000 0.00001 0.00001 2.05959 R8 2.73628 0.00002 0.00000 0.00000 0.00000 2.73628 R9 2.05891 0.00000 0.00000 0.00001 0.00001 2.05892 R10 2.56046 -0.00004 0.00000 -0.00009 -0.00009 2.56036 R11 2.05892 0.00000 0.00000 0.00001 0.00001 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05959 R13 2.05203 -0.00001 0.00000 0.00000 0.00000 2.05202 R14 4.47484 0.00005 0.00000 0.00019 0.00019 4.47503 R15 2.04855 0.00000 0.00000 -0.00008 -0.00008 2.04847 R16 2.05200 0.00000 0.00000 0.00005 0.00005 2.05205 R17 4.47564 0.00004 0.00000 -0.00103 -0.00103 4.47461 R18 2.04851 0.00001 0.00000 -0.00005 -0.00005 2.04846 R19 2.69078 0.00001 0.00000 0.00006 0.00006 2.69084 R20 2.69417 0.00002 0.00000 0.00003 0.00003 2.69420 A1 2.05906 -0.00001 0.00000 0.00001 0.00001 2.05907 A2 2.09135 -0.00001 0.00000 -0.00010 -0.00010 2.09125 A3 2.11846 0.00001 0.00000 0.00000 0.00000 2.11846 A4 2.05914 -0.00001 0.00000 -0.00005 -0.00005 2.05909 A5 2.09109 0.00002 0.00000 0.00009 0.00009 2.09118 A6 2.11863 -0.00001 0.00000 -0.00013 -0.00013 2.11850 A7 2.11903 0.00000 0.00000 0.00001 0.00001 2.11904 A8 2.04450 0.00000 0.00000 0.00006 0.00006 2.04456 A9 2.11953 -0.00001 0.00000 -0.00007 -0.00007 2.11946 A10 2.10474 0.00001 0.00000 0.00004 0.00004 2.10477 A11 2.12276 -0.00001 0.00000 -0.00006 -0.00006 2.12270 A12 2.05567 0.00000 0.00000 0.00002 0.00002 2.05570 A13 2.10477 0.00001 0.00000 0.00002 0.00002 2.10479 A14 2.05566 0.00000 0.00000 0.00003 0.00003 2.05569 A15 2.12274 -0.00001 0.00000 -0.00005 -0.00005 2.12269 A16 2.11905 0.00000 0.00000 -0.00001 -0.00001 2.11904 A17 2.04451 0.00001 0.00000 0.00005 0.00005 2.04456 A18 2.11949 0.00000 0.00000 -0.00003 -0.00003 2.11945 A19 2.16734 -0.00001 0.00000 -0.00037 -0.00037 2.16697 A20 1.59449 -0.00002 0.00000 -0.00028 -0.00028 1.59421 A21 2.11488 0.00001 0.00000 0.00026 0.00026 2.11514 A22 1.44604 0.00000 0.00000 0.00000 0.00000 1.44605 A23 1.95087 0.00000 0.00000 0.00007 0.00007 1.95094 A24 1.97781 0.00001 0.00000 0.00030 0.00030 1.97811 A25 2.16742 -0.00002 0.00000 -0.00065 -0.00065 2.16677 A26 1.59452 -0.00002 0.00000 -0.00017 -0.00017 1.59435 A27 2.11498 0.00002 0.00000 0.00032 0.00032 2.11530 A28 1.44569 0.00000 0.00000 0.00044 0.00044 1.44613 A29 1.95066 0.00001 0.00000 0.00023 0.00023 1.95089 A30 1.97823 0.00000 0.00000 -0.00015 -0.00015 1.97809 A31 1.27886 0.00004 0.00000 0.00027 0.00027 1.27913 A32 1.98184 0.00000 0.00000 -0.00021 -0.00021 1.98162 A33 1.86895 0.00000 0.00000 0.00056 0.00056 1.86951 A34 1.98350 -0.00001 0.00000 -0.00035 -0.00035 1.98314 A35 1.86900 -0.00001 0.00000 0.00014 0.00014 1.86915 A36 2.24445 0.00000 0.00000 -0.00017 -0.00017 2.24428 D1 0.00032 0.00000 0.00000 -0.00017 -0.00017 0.00015 D2 -2.96280 0.00001 0.00000 0.00040 0.00040 -2.96240 D3 2.96340 -0.00001 0.00000 -0.00074 -0.00074 2.96266 D4 0.00028 0.00000 0.00000 -0.00017 -0.00017 0.00011 D5 -0.02605 0.00000 0.00000 0.00039 0.00039 -0.02566 D6 3.13273 0.00000 0.00000 0.00035 0.00035 3.13307 D7 -2.98621 0.00002 0.00000 0.00098 0.00098 -2.98523 D8 0.17256 0.00001 0.00000 0.00093 0.00093 0.17349 D9 0.64258 0.00000 0.00000 0.00007 0.00007 0.64265 D10 -0.79345 0.00001 0.00000 0.00023 0.00023 -0.79322 D11 -2.86165 0.00001 0.00000 -0.00003 -0.00003 -2.86168 D12 -2.68375 -0.00001 0.00000 -0.00051 -0.00051 -2.68426 D13 2.16341 0.00000 0.00000 -0.00035 -0.00035 2.16306 D14 0.09521 -0.00001 0.00000 -0.00061 -0.00061 0.09460 D15 0.02560 0.00000 0.00000 -0.00011 -0.00011 0.02549 D16 -3.13326 0.00000 0.00000 -0.00005 -0.00005 -3.13331 D17 2.98576 -0.00001 0.00000 -0.00067 -0.00067 2.98509 D18 -0.17310 -0.00001 0.00000 -0.00060 -0.00060 -0.17371 D19 -0.64270 0.00001 0.00000 -0.00020 -0.00020 -0.64290 D20 0.79292 -0.00001 0.00000 0.00026 0.00026 0.79318 D21 2.86169 -0.00001 0.00000 0.00007 0.00007 2.86177 D22 2.68360 0.00002 0.00000 0.00038 0.00038 2.68397 D23 -2.16397 0.00000 0.00000 0.00084 0.00084 -2.16314 D24 -0.09520 0.00000 0.00000 0.00065 0.00065 -0.09455 D25 -0.02649 0.00000 0.00000 0.00020 0.00020 -0.02629 D26 3.12024 0.00000 0.00000 0.00031 0.00031 3.12055 D27 3.13312 0.00000 0.00000 0.00013 0.00013 3.13325 D28 -0.00333 0.00000 0.00000 0.00024 0.00024 -0.00310 D29 0.00010 0.00000 0.00000 0.00002 0.00002 0.00012 D30 -3.13647 0.00000 0.00000 0.00006 0.00006 -3.13641 D31 3.13675 0.00000 0.00000 -0.00009 -0.00009 3.13666 D32 0.00018 0.00000 0.00000 -0.00005 -0.00005 0.00013 D33 0.02651 0.00000 0.00000 -0.00032 -0.00032 0.02619 D34 -3.13301 0.00000 0.00000 -0.00027 -0.00027 -3.13328 D35 -3.12030 0.00000 0.00000 -0.00036 -0.00036 -3.12066 D36 0.00337 0.00000 0.00000 -0.00031 -0.00031 0.00306 D37 0.87957 0.00000 0.00000 0.00015 0.00015 0.87972 D38 -1.02316 0.00000 0.00000 0.00041 0.00041 -1.02276 D39 2.68100 0.00000 0.00000 0.00023 0.00023 2.68123 D40 -1.28969 0.00001 0.00000 0.00049 0.00049 -1.28921 D41 3.09076 0.00001 0.00000 0.00074 0.00074 3.09151 D42 0.51174 0.00001 0.00000 0.00057 0.00057 0.51231 D43 3.06182 0.00001 0.00000 0.00040 0.00040 3.06221 D44 1.15909 0.00001 0.00000 0.00065 0.00065 1.15974 D45 -1.41994 0.00001 0.00000 0.00048 0.00048 -1.41946 D46 -0.87958 0.00000 0.00000 -0.00013 -0.00013 -0.87971 D47 1.02104 0.00002 0.00000 -0.00021 -0.00021 1.02083 D48 -2.68093 -0.00001 0.00000 -0.00077 -0.00077 -2.68170 D49 1.28978 -0.00001 0.00000 -0.00079 -0.00079 1.28899 D50 -3.09279 0.00000 0.00000 -0.00087 -0.00087 -3.09366 D51 -0.51157 -0.00002 0.00000 -0.00143 -0.00143 -0.51300 D52 -3.06209 -0.00001 0.00000 -0.00036 -0.00036 -3.06245 D53 -1.16148 0.00001 0.00000 -0.00044 -0.00044 -1.16191 D54 1.41973 -0.00002 0.00000 -0.00099 -0.00099 1.41874 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.003624 0.001800 NO RMS Displacement 0.000674 0.001200 YES Predicted change in Energy=-1.375703D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.765883 -0.714202 -0.466464 2 6 0 0.784646 0.744609 -0.413606 3 6 0 1.975821 1.394175 0.118267 4 6 0 3.049735 0.675511 0.525640 5 6 0 3.031067 -0.771402 0.473374 6 6 0 1.939434 -1.430907 0.016088 7 6 0 -0.404619 -1.372479 -0.758647 8 6 0 -0.368359 1.452070 -0.656184 9 1 0 1.972116 2.483302 0.158866 10 1 0 3.949410 1.158399 0.905756 11 1 0 3.917603 -1.303475 0.816942 12 1 0 1.907656 -2.519668 -0.022004 13 1 0 -1.143274 -1.016076 -1.470343 14 1 0 -1.115106 1.167078 -1.391247 15 16 0 -1.617383 0.003297 0.739440 16 8 0 -1.137267 -0.053072 2.078801 17 8 0 -2.966271 0.037764 0.279045 18 1 0 -0.455336 2.496299 -0.378558 19 1 0 -0.518480 -2.431475 -0.557089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459889 0.000000 3 C 2.500223 1.457300 0.000000 4 C 2.851587 2.453076 1.354888 0.000000 5 C 2.453085 2.851566 2.435030 1.447977 0.000000 6 C 1.457308 2.500208 2.827163 2.435037 1.354887 7 C 1.374327 2.452645 3.753645 4.216185 3.699068 8 C 2.452597 1.374324 2.469475 3.699070 4.216139 9 H 3.474200 2.181939 1.089889 2.136327 3.437062 10 H 3.940109 3.453645 2.137938 1.089534 2.180468 11 H 3.453653 3.940091 3.396466 2.180468 1.089536 12 H 2.181949 3.474192 3.916949 3.437066 2.136324 13 H 2.178022 2.816661 4.249911 4.942340 4.611184 14 H 2.816480 2.177917 3.447324 4.611073 4.942193 15 S 2.765676 2.765647 3.902758 4.720124 4.720068 16 O 3.246142 3.246865 3.953421 4.524834 4.524201 17 O 3.879460 3.879275 5.127376 6.054739 6.054798 18 H 3.436046 2.146439 2.715150 4.051958 4.853727 19 H 2.146352 3.436020 4.616627 4.853640 4.051787 6 7 8 9 10 6 C 0.000000 7 C 2.469456 0.000000 8 C 3.753587 2.826640 0.000000 9 H 3.916948 4.621444 2.684319 0.000000 10 H 3.396471 5.304069 4.600981 2.494575 0.000000 11 H 2.137934 4.600962 5.304018 4.307861 2.463681 12 H 1.089890 2.684270 4.621378 5.006653 4.307861 13 H 3.447412 1.085884 2.712027 4.960405 6.025745 14 H 4.249745 2.711886 1.085896 3.696787 5.561081 15 S 3.902708 2.368084 2.367862 4.401363 5.687803 16 O 3.952126 3.213832 3.215091 4.448326 5.358915 17 O 5.127581 3.102846 3.102267 5.512056 7.033863 18 H 4.616667 3.887735 1.083999 2.486265 4.779249 19 H 2.714961 1.084003 3.887709 5.556140 5.915163 11 12 13 14 15 11 H 0.000000 12 H 2.494563 0.000000 13 H 5.561182 3.696843 0.000000 14 H 6.025604 4.960244 2.184768 0.000000 15 S 5.687683 4.401256 2.479323 2.479213 0.000000 16 O 5.357939 4.446238 3.677476 3.678381 1.423930 17 O 7.033917 5.512373 2.737564 2.737158 1.425711 18 H 5.915243 5.556148 3.741928 1.796569 2.969062 19 H 4.779036 2.486008 1.796595 3.741840 2.969291 16 17 18 19 16 O 0.000000 17 O 2.567612 0.000000 18 H 3.605958 3.575141 0.000000 19 H 3.603833 3.576023 4.931411 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 0.655949 -0.729431 -0.645638 2 6 0 0.655990 0.730457 -0.644644 3 6 0 1.801666 1.413679 -0.057824 4 6 0 2.852943 0.723724 0.446657 5 6 0 2.852833 -0.724253 0.445827 6 6 0 1.801523 -1.413484 -0.059570 7 6 0 -0.485227 -1.412577 -0.991763 8 6 0 -0.485225 1.414062 -0.989723 9 1 0 1.783948 2.503424 -0.057141 10 1 0 3.719794 1.231270 0.868617 11 1 0 3.719557 -1.232411 0.867317 12 1 0 1.783668 -2.503228 -0.060153 13 1 0 -1.177693 -1.091154 -1.763982 14 1 0 -1.177543 1.093614 -1.762496 15 16 0 -1.810737 -0.000053 0.370449 16 8 0 -1.421772 -0.002660 1.740220 17 8 0 -3.125673 0.000795 -0.180545 18 1 0 -0.601590 2.466298 -0.756675 19 1 0 -0.601494 -2.465112 -0.759997 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053263 0.7011480 0.6546383 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7128663744 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_guessts_tsberny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000301 -0.000078 -0.000066 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) = 0.400179144566E-02 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040751 0.000010328 -0.000013990 2 6 -0.000026591 -0.000009516 -0.000008220 3 6 -0.000022370 0.000011385 -0.000013212 4 6 0.000022057 -0.000008018 0.000018302 5 6 0.000023654 0.000006334 0.000016810 6 6 -0.000021878 -0.000009337 -0.000014073 7 6 0.000037066 0.000046956 0.000012873 8 6 0.000039865 -0.000036741 -0.000007375 9 1 -0.000002926 0.000002251 -0.000003881 10 1 0.000003484 -0.000002319 0.000000040 11 1 0.000004373 0.000002361 -0.000001567 12 1 -0.000003035 -0.000002086 -0.000004860 13 1 0.000007355 -0.000001098 -0.000002418 14 1 -0.000005629 0.000002457 -0.000000048 15 16 -0.000006273 -0.000033421 0.000002910 16 8 -0.000002510 0.000019190 0.000005124 17 8 -0.000005106 0.000003401 0.000003270 18 1 0.000003363 -0.000004060 0.000008952 19 1 -0.000004149 0.000001932 0.000001362 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046956 RMS 0.000016145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046412 RMS 0.000010169 Search for a saddle point. Step number 23 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 14 15 17 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.03508 0.00288 0.00599 0.00743 0.01099 Eigenvalues --- 0.01177 0.01260 0.01608 0.01816 0.02175 Eigenvalues --- 0.02495 0.02692 0.02762 0.02924 0.03011 Eigenvalues --- 0.03310 0.03612 0.04027 0.04487 0.04925 Eigenvalues --- 0.05309 0.05557 0.05765 0.06652 0.10274 Eigenvalues --- 0.10512 0.10911 0.11320 0.11480 0.12072 Eigenvalues --- 0.15029 0.15472 0.16082 0.25614 0.25714 Eigenvalues --- 0.26165 0.26350 0.26999 0.27057 0.27729 Eigenvalues --- 0.28132 0.34177 0.36796 0.39655 0.48320 Eigenvalues --- 0.49530 0.51418 0.52107 0.53523 0.53992 Eigenvalues --- 0.75076 Eigenvectors required to have negative eigenvalues: R17 R14 D9 D19 D22 1 -0.57189 -0.55929 0.25677 -0.24901 -0.19456 D12 A31 A22 A28 D20 1 0.18471 0.13802 0.12297 0.11481 -0.08740 RFO step: Lambda0=1.594495914D-09 Lambda=-1.06053268D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00067135 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75879 -0.00004 0.00000 -0.00009 -0.00009 2.75870 R2 2.75391 0.00000 0.00000 0.00000 0.00000 2.75392 R3 2.59710 -0.00005 0.00000 -0.00017 -0.00017 2.59693 R4 2.75390 0.00000 0.00000 -0.00004 -0.00004 2.75386 R5 2.59710 -0.00004 0.00000 -0.00015 -0.00015 2.59695 R6 2.56037 0.00003 0.00000 0.00010 0.00010 2.56046 R7 2.05959 0.00000 0.00000 0.00000 0.00000 2.05959 R8 2.73628 0.00000 0.00000 0.00001 0.00001 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56036 0.00003 0.00000 0.00010 0.00010 2.56046 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05202 0.00000 0.00000 0.00000 0.00000 2.05202 R14 4.47503 0.00000 0.00000 0.00027 0.00027 4.47530 R15 2.04847 0.00000 0.00000 0.00001 0.00001 2.04848 R16 2.05205 0.00000 0.00000 0.00004 0.00004 2.05208 R17 4.47461 0.00000 0.00000 -0.00058 -0.00058 4.47403 R18 2.04846 0.00000 0.00000 0.00001 0.00001 2.04847 R19 2.69084 0.00000 0.00000 0.00003 0.00003 2.69087 R20 2.69420 0.00000 0.00000 -0.00001 -0.00001 2.69419 A1 2.05907 0.00000 0.00000 0.00000 0.00000 2.05907 A2 2.09125 0.00000 0.00000 -0.00012 -0.00012 2.09113 A3 2.11846 0.00000 0.00000 0.00010 0.00010 2.11856 A4 2.05909 0.00001 0.00000 0.00008 0.00008 2.05917 A5 2.09118 -0.00001 0.00000 -0.00032 -0.00032 2.09087 A6 2.11850 0.00000 0.00000 0.00021 0.00021 2.11870 A7 2.11904 0.00000 0.00000 -0.00004 -0.00004 2.11900 A8 2.04456 0.00000 0.00000 -0.00003 -0.00002 2.04453 A9 2.11946 0.00000 0.00000 0.00006 0.00006 2.11952 A10 2.10477 -0.00001 0.00000 -0.00001 -0.00001 2.10477 A11 2.12270 0.00001 0.00000 0.00004 0.00004 2.12274 A12 2.05570 0.00000 0.00000 -0.00003 -0.00003 2.05567 A13 2.10479 -0.00001 0.00000 0.00000 0.00000 2.10478 A14 2.05569 0.00000 0.00000 -0.00003 -0.00003 2.05566 A15 2.12269 0.00001 0.00000 0.00004 0.00004 2.12273 A16 2.11904 0.00000 0.00000 -0.00001 -0.00001 2.11903 A17 2.04456 -0.00001 0.00000 -0.00003 -0.00003 2.04453 A18 2.11945 0.00000 0.00000 0.00005 0.00005 2.11950 A19 2.16697 0.00000 0.00000 0.00002 0.00002 2.16698 A20 1.59421 0.00002 0.00000 0.00003 0.00003 1.59424 A21 2.11514 0.00000 0.00000 0.00006 0.00006 2.11520 A22 1.44605 0.00000 0.00000 0.00001 0.00001 1.44605 A23 1.95094 0.00000 0.00000 -0.00010 -0.00010 1.95084 A24 1.97811 -0.00001 0.00000 0.00004 0.00004 1.97815 A25 2.16677 0.00000 0.00000 -0.00003 -0.00003 2.16674 A26 1.59435 0.00002 0.00000 0.00015 0.00015 1.59450 A27 2.11530 -0.00001 0.00000 -0.00001 -0.00001 2.11529 A28 1.44613 0.00000 0.00000 0.00056 0.00056 1.44669 A29 1.95089 0.00000 0.00000 -0.00003 -0.00003 1.95086 A30 1.97809 -0.00001 0.00000 -0.00050 -0.00050 1.97758 A31 1.27913 -0.00003 0.00000 -0.00029 -0.00029 1.27884 A32 1.98162 0.00001 0.00000 0.00009 0.00008 1.98171 A33 1.86951 0.00001 0.00000 0.00062 0.00062 1.87014 A34 1.98314 0.00000 0.00000 -0.00075 -0.00075 1.98239 A35 1.86915 0.00001 0.00000 0.00044 0.00044 1.86958 A36 2.24428 -0.00001 0.00000 -0.00013 -0.00013 2.24414 D1 0.00015 0.00000 0.00000 -0.00042 -0.00042 -0.00028 D2 -2.96240 0.00000 0.00000 -0.00024 -0.00024 -2.96265 D3 2.96266 0.00000 0.00000 -0.00052 -0.00052 2.96214 D4 0.00011 0.00000 0.00000 -0.00034 -0.00034 -0.00023 D5 -0.02566 0.00000 0.00000 0.00075 0.00075 -0.02490 D6 3.13307 0.00000 0.00000 0.00075 0.00075 3.13382 D7 -2.98523 0.00000 0.00000 0.00088 0.00088 -2.98435 D8 0.17349 0.00000 0.00000 0.00088 0.00088 0.17437 D9 0.64265 0.00000 0.00000 0.00009 0.00009 0.64274 D10 -0.79322 -0.00001 0.00000 0.00006 0.00006 -0.79315 D11 -2.86168 0.00000 0.00000 -0.00003 -0.00003 -2.86171 D12 -2.68426 0.00001 0.00000 -0.00002 -0.00002 -2.68428 D13 2.16306 -0.00001 0.00000 -0.00005 -0.00005 2.16301 D14 0.09460 0.00000 0.00000 -0.00014 -0.00014 0.09446 D15 0.02549 0.00000 0.00000 -0.00019 -0.00019 0.02530 D16 -3.13331 0.00000 0.00000 -0.00017 -0.00017 -3.13347 D17 2.98509 0.00000 0.00000 -0.00044 -0.00044 2.98466 D18 -0.17371 0.00000 0.00000 -0.00041 -0.00041 -0.17411 D19 -0.64290 0.00000 0.00000 -0.00023 -0.00023 -0.64312 D20 0.79318 0.00001 0.00000 0.00056 0.00056 0.79373 D21 2.86177 0.00000 0.00000 0.00004 0.00004 2.86181 D22 2.68397 0.00000 0.00000 -0.00002 -0.00002 2.68395 D23 -2.16314 0.00001 0.00000 0.00076 0.00076 -2.16238 D24 -0.09455 0.00000 0.00000 0.00024 0.00024 -0.09430 D25 -0.02629 0.00000 0.00000 0.00051 0.00051 -0.02578 D26 3.12055 0.00000 0.00000 0.00037 0.00037 3.12092 D27 3.13325 0.00000 0.00000 0.00048 0.00048 3.13373 D28 -0.00310 0.00000 0.00000 0.00034 0.00034 -0.00275 D29 0.00012 0.00000 0.00000 -0.00018 -0.00018 -0.00006 D30 -3.13641 0.00000 0.00000 -0.00031 -0.00031 -3.13673 D31 3.13666 0.00000 0.00000 -0.00005 -0.00005 3.13661 D32 0.00013 0.00000 0.00000 -0.00018 -0.00018 -0.00005 D33 0.02619 0.00000 0.00000 -0.00046 -0.00046 0.02572 D34 -3.13328 0.00000 0.00000 -0.00046 -0.00046 -3.13374 D35 -3.12066 0.00000 0.00000 -0.00033 -0.00033 -3.12099 D36 0.00306 0.00000 0.00000 -0.00033 -0.00033 0.00274 D37 0.87972 0.00000 0.00000 0.00022 0.00022 0.87994 D38 -1.02276 0.00001 0.00000 0.00117 0.00117 -1.02158 D39 2.68123 0.00000 0.00000 0.00047 0.00047 2.68170 D40 -1.28921 0.00000 0.00000 0.00021 0.00021 -1.28900 D41 3.09151 0.00001 0.00000 0.00116 0.00116 3.09267 D42 0.51231 0.00000 0.00000 0.00046 0.00046 0.51277 D43 3.06221 0.00000 0.00000 0.00032 0.00032 3.06253 D44 1.15974 0.00001 0.00000 0.00127 0.00127 1.16101 D45 -1.41946 0.00000 0.00000 0.00057 0.00057 -1.41889 D46 -0.87971 0.00000 0.00000 -0.00040 -0.00040 -0.88011 D47 1.02083 0.00001 0.00000 -0.00029 -0.00029 1.02054 D48 -2.68170 0.00000 0.00000 -0.00090 -0.00090 -2.68260 D49 1.28899 0.00000 0.00000 -0.00049 -0.00049 1.28850 D50 -3.09366 0.00001 0.00000 -0.00037 -0.00037 -3.09403 D51 -0.51300 0.00000 0.00000 -0.00098 -0.00098 -0.51398 D52 -3.06245 0.00000 0.00000 -0.00030 -0.00030 -3.06275 D53 -1.16191 0.00001 0.00000 -0.00019 -0.00019 -1.16210 D54 1.41874 0.00000 0.00000 -0.00080 -0.00080 1.41794 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002818 0.001800 NO RMS Displacement 0.000671 0.001200 YES Predicted change in Energy=-5.223023D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.765940 -0.714264 -0.466810 2 6 0 0.784678 0.744496 -0.413851 3 6 0 1.975621 1.394125 0.118408 4 6 0 3.049394 0.675450 0.526299 5 6 0 3.030933 -0.771457 0.473588 6 6 0 1.939562 -1.430982 0.015558 7 6 0 -0.404608 -1.372361 -0.758785 8 6 0 -0.368454 1.451545 -0.656577 9 1 0 1.971857 2.483256 0.158885 10 1 0 3.948820 1.158306 0.907044 11 1 0 3.917434 -1.303485 0.817315 12 1 0 1.908052 -2.519724 -0.023296 13 1 0 -1.143355 -1.015875 -1.470344 14 1 0 -1.114906 1.166386 -1.391905 15 16 0 -1.617080 0.003523 0.739664 16 8 0 -1.135872 -0.051717 2.078698 17 8 0 -2.966390 0.038147 0.280536 18 1 0 -0.455779 2.495759 -0.378994 19 1 0 -0.518573 -2.431377 -0.557354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459842 0.000000 3 C 2.500223 1.457279 0.000000 4 C 2.851620 2.453077 1.354939 0.000000 5 C 2.453123 2.851547 2.435073 1.447984 0.000000 6 C 1.457310 2.500171 2.827209 2.435085 1.354937 7 C 1.374236 2.452441 3.753452 4.216053 3.699023 8 C 2.452262 1.374245 2.469531 3.699082 4.216022 9 H 3.474172 2.181904 1.089890 2.136409 3.437127 10 H 3.940142 3.453664 2.138007 1.089534 2.180455 11 H 3.453704 3.940071 3.396500 2.180451 1.089535 12 H 2.181928 3.474138 3.916996 3.437128 2.136397 13 H 2.177947 2.816451 4.249734 4.942298 4.611213 14 H 2.816065 2.177843 3.447356 4.611065 4.941991 15 S 2.765788 2.765517 3.902209 4.719427 4.719684 16 O 3.245838 3.245808 3.951529 4.522739 4.522905 17 O 3.880069 3.879641 5.127225 6.054438 6.054801 18 H 3.435776 2.146362 2.715274 4.052076 4.853736 19 H 2.146310 3.435874 4.616505 4.853562 4.051810 6 7 8 9 10 6 C 0.000000 7 C 2.469448 0.000000 8 C 3.753354 2.825987 0.000000 9 H 3.916995 4.621200 2.684486 0.000000 10 H 3.396510 5.303923 4.601061 2.494719 0.000000 11 H 2.138001 4.600965 5.303903 4.307925 2.463626 12 H 1.089891 2.684359 4.621093 5.006703 4.307919 13 H 3.447403 1.085884 2.711245 4.960126 6.025718 14 H 4.249358 2.711199 1.085916 3.696918 5.561165 15 S 3.902799 2.368227 2.367556 4.400778 5.686896 16 O 3.951862 3.214056 3.214102 4.446319 5.356400 17 O 5.128052 3.103619 3.102442 5.511773 7.033306 18 H 4.616559 3.887057 1.084002 2.486541 4.779453 19 H 2.715040 1.084010 3.887089 5.555975 5.915055 11 12 13 14 15 11 H 0.000000 12 H 2.494690 0.000000 13 H 5.561266 3.696835 0.000000 14 H 6.025393 4.959714 2.183855 0.000000 15 S 5.687280 4.401754 2.479460 2.479519 0.000000 16 O 5.356670 4.446899 3.677683 3.678219 1.423947 17 O 7.033857 5.513185 2.738613 2.738243 1.425705 18 H 5.915269 5.556014 3.741039 1.796571 2.968376 19 H 4.779122 2.486268 1.796538 3.741121 2.969464 16 17 18 19 16 O 0.000000 17 O 2.567539 0.000000 18 H 3.604498 3.574633 0.000000 19 H 3.604526 3.576649 4.930763 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 0.656072 -0.730116 -0.645398 2 6 0 0.655816 0.729726 -0.645648 3 6 0 1.801088 1.413771 -0.059052 4 6 0 2.852298 0.724478 0.446610 5 6 0 2.852689 -0.723506 0.446684 6 6 0 1.801834 -1.413438 -0.058838 7 6 0 -0.485029 -1.413602 -0.990735 8 6 0 -0.485624 1.412384 -0.991537 9 1 0 1.783121 2.503512 -0.059498 10 1 0 3.718752 1.232558 0.868744 11 1 0 3.719444 -1.231067 0.868825 12 1 0 1.784496 -2.503191 -0.059160 13 1 0 -1.177629 -1.092929 -1.763146 14 1 0 -1.177543 1.090926 -1.764276 15 16 0 -1.810578 0.000061 0.370506 16 8 0 -1.420560 -0.000082 1.739998 17 8 0 -3.126004 0.000358 -0.179304 18 1 0 -0.602533 2.464793 -0.759527 19 1 0 -0.601207 -2.465969 -0.758135 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053047 0.7012285 0.6547558 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7204902792 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_guessts_tsberny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000513 -0.000044 -0.000058 Ang= 0.06 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) = 0.400180243173E-02 A.U. after 12 cycles NFock= 11 Conv=0.75D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065701 0.000012276 0.000012092 2 6 0.000044537 -0.000043368 0.000003719 3 6 0.000020933 -0.000013206 0.000002993 4 6 -0.000022252 0.000007755 -0.000003379 5 6 -0.000023130 -0.000008331 -0.000005692 6 6 0.000020918 0.000014024 0.000009787 7 6 -0.000052894 -0.000036912 -0.000016667 8 6 -0.000053990 0.000068338 -0.000017274 9 1 0.000000303 -0.000001864 0.000005441 10 1 -0.000000369 0.000001591 -0.000005335 11 1 -0.000000053 -0.000001133 -0.000006058 12 1 -0.000000354 0.000001730 0.000006040 13 1 0.000001381 0.000001081 0.000000988 14 1 -0.000006149 0.000002035 0.000009165 15 16 0.000015595 -0.000014154 -0.000002923 16 8 -0.000008430 0.000008041 0.000003843 17 8 -0.000000911 -0.000003474 -0.000007977 18 1 0.000001277 0.000003579 0.000005408 19 1 -0.000002110 0.000001991 0.000005829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068338 RMS 0.000020692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074328 RMS 0.000011133 Search for a saddle point. Step number 24 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 14 15 17 18 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.03593 0.00542 0.00596 0.00724 0.01003 Eigenvalues --- 0.01201 0.01271 0.01602 0.01824 0.02185 Eigenvalues --- 0.02491 0.02672 0.02762 0.02933 0.03038 Eigenvalues --- 0.03312 0.03615 0.03989 0.04522 0.04877 Eigenvalues --- 0.05250 0.05555 0.05743 0.06632 0.10251 Eigenvalues --- 0.10526 0.10911 0.11316 0.11484 0.12195 Eigenvalues --- 0.15028 0.15474 0.16082 0.25615 0.25717 Eigenvalues --- 0.26166 0.26348 0.27011 0.27065 0.27730 Eigenvalues --- 0.28132 0.34102 0.36802 0.39752 0.48683 Eigenvalues --- 0.49533 0.51423 0.52109 0.53564 0.53993 Eigenvalues --- 0.75190 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D9 D22 1 -0.57095 -0.55604 -0.25493 0.25463 -0.19584 D12 A31 A22 A28 D51 1 0.18383 0.13453 0.12103 0.11961 -0.08973 RFO step: Lambda0=1.940039081D-09 Lambda=-9.77201605D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00047325 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75870 0.00001 0.00000 0.00001 0.00001 2.75872 R2 2.75392 0.00000 0.00000 0.00001 0.00001 2.75392 R3 2.59693 0.00006 0.00000 0.00007 0.00007 2.59700 R4 2.75386 0.00000 0.00000 0.00004 0.00004 2.75389 R5 2.59695 0.00007 0.00000 0.00008 0.00008 2.59702 R6 2.56046 -0.00003 0.00000 -0.00005 -0.00005 2.56041 R7 2.05959 0.00000 0.00000 0.00000 0.00000 2.05959 R8 2.73629 0.00000 0.00000 0.00000 0.00000 2.73630 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56046 -0.00003 0.00000 -0.00005 -0.00005 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05202 0.00000 0.00000 0.00000 0.00000 2.05202 R14 4.47530 0.00000 0.00000 -0.00010 -0.00010 4.47520 R15 2.04848 0.00000 0.00000 -0.00001 -0.00001 2.04848 R16 2.05208 0.00000 0.00000 -0.00003 -0.00003 2.05205 R17 4.47403 0.00001 0.00000 0.00034 0.00034 4.47437 R18 2.04847 0.00000 0.00000 0.00001 0.00001 2.04848 R19 2.69087 0.00000 0.00000 -0.00002 -0.00002 2.69085 R20 2.69419 0.00000 0.00000 0.00001 0.00001 2.69421 A1 2.05907 0.00000 0.00000 0.00001 0.00001 2.05908 A2 2.09113 -0.00001 0.00000 0.00007 0.00007 2.09120 A3 2.11856 0.00001 0.00000 -0.00006 -0.00006 2.11849 A4 2.05917 -0.00001 0.00000 -0.00005 -0.00005 2.05912 A5 2.09087 0.00001 0.00000 0.00021 0.00021 2.09107 A6 2.11870 0.00000 0.00000 -0.00014 -0.00014 2.11857 A7 2.11900 0.00000 0.00000 0.00003 0.00003 2.11903 A8 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A9 2.11952 0.00000 0.00000 -0.00003 -0.00003 2.11949 A10 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A12 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 A13 2.10478 0.00000 0.00000 -0.00001 -0.00001 2.10478 A14 2.05566 0.00000 0.00000 0.00001 0.00001 2.05567 A15 2.12273 0.00000 0.00000 -0.00001 -0.00001 2.12272 A16 2.11903 0.00000 0.00000 0.00001 0.00001 2.11904 A17 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11950 0.00000 0.00000 -0.00001 -0.00001 2.11949 A19 2.16698 0.00000 0.00000 0.00001 0.00001 2.16699 A20 1.59424 0.00000 0.00000 0.00005 0.00005 1.59428 A21 2.11520 0.00000 0.00000 -0.00004 -0.00004 2.11516 A22 1.44605 0.00000 0.00000 -0.00003 -0.00003 1.44602 A23 1.95084 0.00000 0.00000 0.00006 0.00006 1.95090 A24 1.97815 0.00000 0.00000 -0.00010 -0.00010 1.97805 A25 2.16674 0.00000 0.00000 0.00013 0.00013 2.16686 A26 1.59450 -0.00001 0.00000 -0.00001 -0.00001 1.59449 A27 2.11529 0.00001 0.00000 -0.00010 -0.00010 2.11519 A28 1.44669 -0.00001 0.00000 -0.00035 -0.00035 1.44633 A29 1.95086 0.00000 0.00000 0.00002 0.00002 1.95088 A30 1.97758 0.00001 0.00000 0.00025 0.00025 1.97784 A31 1.27884 0.00002 0.00000 0.00016 0.00016 1.27900 A32 1.98171 0.00000 0.00000 0.00031 0.00031 1.98202 A33 1.87014 -0.00001 0.00000 -0.00065 -0.00065 1.86949 A34 1.98239 0.00000 0.00000 0.00027 0.00027 1.98267 A35 1.86958 -0.00001 0.00000 -0.00013 -0.00013 1.86945 A36 2.24414 0.00000 0.00000 0.00006 0.00006 2.24420 D1 -0.00028 0.00000 0.00000 0.00027 0.00027 -0.00001 D2 -2.96265 0.00000 0.00000 0.00017 0.00017 -2.96248 D3 2.96214 0.00000 0.00000 0.00035 0.00035 2.96249 D4 -0.00023 0.00000 0.00000 0.00025 0.00025 0.00002 D5 -0.02490 0.00000 0.00000 -0.00042 -0.00042 -0.02532 D6 3.13382 0.00000 0.00000 -0.00041 -0.00041 3.13341 D7 -2.98435 0.00000 0.00000 -0.00051 -0.00051 -2.98487 D8 0.17437 0.00000 0.00000 -0.00051 -0.00051 0.17386 D9 0.64274 0.00000 0.00000 -0.00002 -0.00002 0.64273 D10 -0.79315 0.00001 0.00000 -0.00001 -0.00001 -0.79316 D11 -2.86171 0.00001 0.00000 0.00009 0.00009 -2.86161 D12 -2.68428 0.00000 0.00000 0.00008 0.00008 -2.68420 D13 2.16301 0.00000 0.00000 0.00009 0.00009 2.16310 D14 0.09446 0.00000 0.00000 0.00019 0.00019 0.09464 D15 0.02530 0.00000 0.00000 0.00004 0.00004 0.02534 D16 -3.13347 0.00000 0.00000 0.00004 0.00004 -3.13343 D17 2.98466 0.00000 0.00000 0.00018 0.00018 2.98484 D18 -0.17411 0.00000 0.00000 0.00018 0.00018 -0.17393 D19 -0.64312 0.00000 0.00000 0.00004 0.00004 -0.64309 D20 0.79373 -0.00001 0.00000 -0.00040 -0.00040 0.79333 D21 2.86181 -0.00001 0.00000 -0.00014 -0.00014 2.86167 D22 2.68395 0.00001 0.00000 -0.00008 -0.00008 2.68387 D23 -2.16238 -0.00001 0.00000 -0.00052 -0.00052 -2.16290 D24 -0.09430 0.00000 0.00000 -0.00025 -0.00025 -0.09456 D25 -0.02578 0.00000 0.00000 -0.00023 -0.00023 -0.02601 D26 3.12092 0.00000 0.00000 -0.00022 -0.00022 3.12071 D27 3.13373 0.00000 0.00000 -0.00022 -0.00022 3.13351 D28 -0.00275 0.00000 0.00000 -0.00021 -0.00021 -0.00296 D29 -0.00006 0.00000 0.00000 0.00008 0.00008 0.00002 D30 -3.13673 0.00000 0.00000 0.00010 0.00010 -3.13663 D31 3.13661 0.00000 0.00000 0.00007 0.00007 3.13669 D32 -0.00005 0.00000 0.00000 0.00008 0.00008 0.00003 D33 0.02572 0.00000 0.00000 0.00025 0.00025 0.02597 D34 -3.13374 0.00000 0.00000 0.00024 0.00024 -3.13350 D35 -3.12099 0.00000 0.00000 0.00023 0.00023 -3.12075 D36 0.00274 0.00000 0.00000 0.00023 0.00023 0.00297 D37 0.87994 0.00000 0.00000 -0.00019 -0.00019 0.87974 D38 -1.02158 0.00000 0.00000 -0.00050 -0.00050 -1.02209 D39 2.68170 0.00000 0.00000 -0.00015 -0.00015 2.68156 D40 -1.28900 0.00000 0.00000 -0.00020 -0.00020 -1.28919 D41 3.09267 0.00000 0.00000 -0.00050 -0.00050 3.09216 D42 0.51277 0.00000 0.00000 -0.00015 -0.00015 0.51262 D43 3.06253 0.00000 0.00000 -0.00025 -0.00025 3.06228 D44 1.16101 0.00000 0.00000 -0.00055 -0.00055 1.16045 D45 -1.41889 0.00000 0.00000 -0.00020 -0.00020 -1.41909 D46 -0.88011 0.00001 0.00000 0.00033 0.00033 -0.87978 D47 1.02054 0.00001 0.00000 0.00068 0.00068 1.02122 D48 -2.68260 0.00001 0.00000 0.00095 0.00095 -2.68165 D49 1.28850 0.00000 0.00000 0.00048 0.00048 1.28898 D50 -3.09403 0.00001 0.00000 0.00083 0.00083 -3.09320 D51 -0.51398 0.00000 0.00000 0.00110 0.00110 -0.51288 D52 -3.06275 0.00000 0.00000 0.00036 0.00036 -3.06240 D53 -1.16210 0.00001 0.00000 0.00071 0.00071 -1.16139 D54 1.41794 0.00000 0.00000 0.00098 0.00098 1.41893 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002279 0.001800 NO RMS Displacement 0.000473 0.001200 YES Predicted change in Energy=-4.788987D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.765923 -0.714229 -0.466592 2 6 0 0.784670 0.744541 -0.413683 3 6 0 1.975782 1.394134 0.118293 4 6 0 3.049639 0.675466 0.525893 5 6 0 3.031057 -0.771449 0.473430 6 6 0 1.939521 -1.430951 0.015837 7 6 0 -0.404587 -1.372423 -0.758679 8 6 0 -0.368387 1.451846 -0.656243 9 1 0 1.972059 2.483265 0.158794 10 1 0 3.949232 1.158333 0.906227 11 1 0 3.917609 -1.303498 0.816994 12 1 0 1.907844 -2.519703 -0.022612 13 1 0 -1.143281 -1.016013 -1.470328 14 1 0 -1.115079 1.166943 -1.391399 15 16 0 -1.617374 0.003375 0.739512 16 8 0 -1.137078 -0.051979 2.078857 17 8 0 -2.966360 0.037461 0.279370 18 1 0 -0.455410 2.496045 -0.378481 19 1 0 -0.518506 -2.431415 -0.557113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459849 0.000000 3 C 2.500209 1.457298 0.000000 4 C 2.851603 2.453091 1.354913 0.000000 5 C 2.453110 2.851570 2.435052 1.447985 0.000000 6 C 1.457313 2.500186 2.827174 2.435058 1.354911 7 C 1.374273 2.452528 3.753541 4.216118 3.699042 8 C 2.452449 1.374285 2.469487 3.699069 4.216091 9 H 3.474168 2.181922 1.089891 2.136370 3.437097 10 H 3.940125 3.453670 2.137977 1.089534 2.180463 11 H 3.453688 3.940093 3.396482 2.180461 1.089535 12 H 2.181934 3.474153 3.916961 3.437100 2.136365 13 H 2.177984 2.816566 4.249833 4.942325 4.611193 14 H 2.816424 2.177935 3.447349 4.611121 4.942206 15 S 2.765817 2.765683 3.902677 4.719994 4.720070 16 O 3.246429 3.246585 3.952841 4.524320 4.524200 17 O 3.879617 3.879498 5.127501 6.054755 6.054833 18 H 3.435880 2.146347 2.715085 4.051885 4.853630 19 H 2.146318 3.435919 4.616543 4.853583 4.051778 6 7 8 9 10 6 C 0.000000 7 C 2.469441 0.000000 8 C 3.753485 2.826358 0.000000 9 H 3.916961 4.621313 2.684362 0.000000 10 H 3.396487 5.303997 4.601011 2.494658 0.000000 11 H 2.137973 4.600964 5.303971 4.307896 2.463651 12 H 1.089891 2.684284 4.621246 5.006667 4.307895 13 H 3.447394 1.085882 2.711739 4.960275 6.025735 14 H 4.249700 2.711737 1.085898 3.696786 5.561152 15 S 3.902883 2.368174 2.367735 4.401263 5.687603 16 O 3.952604 3.214301 3.214521 4.447565 5.358215 17 O 5.127704 3.102902 3.102469 5.512211 7.033826 18 H 4.616544 3.887439 1.084009 2.486249 4.779207 19 H 2.714976 1.084007 3.887426 5.556035 5.915095 11 12 13 14 15 11 H 0.000000 12 H 2.494644 0.000000 13 H 5.561213 3.696799 0.000000 14 H 6.025615 4.960141 2.184565 0.000000 15 S 5.687702 4.401580 2.479377 2.479310 0.000000 16 O 5.358028 4.447177 3.677787 3.678170 1.423936 17 O 7.033934 5.512543 2.737676 2.737597 1.425712 18 H 5.915149 5.556018 3.741637 1.796574 2.968749 19 H 4.779067 2.486093 1.796571 3.741673 2.969335 16 17 18 19 16 O 0.000000 17 O 2.567572 0.000000 18 H 3.604942 3.575230 0.000000 19 H 3.604537 3.575898 4.931101 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 0.656044 -0.729885 -0.645319 2 6 0 0.655985 0.729965 -0.645193 3 6 0 1.801541 1.413650 -0.058682 4 6 0 2.852773 0.724075 0.446479 5 6 0 2.852844 -0.723910 0.446371 6 6 0 1.801700 -1.413525 -0.058913 7 6 0 -0.485102 -1.413227 -0.990944 8 6 0 -0.485312 1.413132 -0.990706 9 1 0 1.783750 2.503395 -0.058784 10 1 0 3.719492 1.231921 0.868349 11 1 0 3.719602 -1.231730 0.868195 12 1 0 1.784030 -2.503273 -0.059159 13 1 0 -1.177611 -1.092320 -1.763336 14 1 0 -1.177536 1.092245 -1.763385 15 16 0 -1.810749 0.000108 0.370451 16 8 0 -1.421643 -0.000597 1.740191 17 8 0 -3.125784 0.000162 -0.180310 18 1 0 -0.601796 2.465483 -0.758189 19 1 0 -0.601373 -2.465618 -0.758512 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053355 0.7011401 0.6546505 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7135769208 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_guessts_tsberny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000155 0.000043 0.000039 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400174984321E-02 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014315 0.000006441 -0.000001249 2 6 0.000009383 -0.000018050 -0.000002814 3 6 -0.000001996 -0.000001380 -0.000001384 4 6 -0.000000465 -0.000001657 0.000002715 5 6 -0.000000361 0.000001017 0.000002635 6 6 -0.000000813 0.000002313 0.000000698 7 6 -0.000010908 -0.000000482 0.000002792 8 6 -0.000005391 0.000021567 -0.000007294 9 1 -0.000000416 -0.000000121 0.000001043 10 1 0.000000484 0.000000014 -0.000001352 11 1 0.000000826 0.000000150 -0.000001943 12 1 -0.000000325 0.000000133 0.000000049 13 1 0.000003590 0.000001310 -0.000000809 14 1 -0.000002160 -0.000002200 0.000002686 15 16 0.000003646 -0.000023433 -0.000000505 16 8 -0.000002206 0.000009841 0.000001909 17 8 -0.000002156 0.000003793 -0.000000657 18 1 -0.000001657 0.000000135 0.000003075 19 1 -0.000003389 0.000000610 0.000000404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023433 RMS 0.000006111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014845 RMS 0.000002587 Search for a saddle point. Step number 25 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 14 15 17 18 19 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.03627 0.00444 0.00618 0.00722 0.00919 Eigenvalues --- 0.01201 0.01277 0.01606 0.01834 0.02203 Eigenvalues --- 0.02489 0.02638 0.02761 0.02940 0.03049 Eigenvalues --- 0.03314 0.03623 0.03897 0.04551 0.04747 Eigenvalues --- 0.05135 0.05558 0.05716 0.06623 0.10227 Eigenvalues --- 0.10550 0.10911 0.11315 0.11489 0.12267 Eigenvalues --- 0.15028 0.15474 0.16082 0.25615 0.25719 Eigenvalues --- 0.26166 0.26349 0.27022 0.27080 0.27732 Eigenvalues --- 0.28132 0.34169 0.36816 0.39824 0.48875 Eigenvalues --- 0.49534 0.51424 0.52110 0.53588 0.53993 Eigenvalues --- 0.75234 Eigenvectors required to have negative eigenvalues: R14 R17 D9 D19 D22 1 -0.56133 -0.56093 0.25664 -0.25653 -0.19766 D12 A31 A22 A28 D20 1 0.18851 0.13300 0.12261 0.11674 -0.09037 RFO step: Lambda0=1.388663386D-10 Lambda=-1.57516179D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014376 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75872 -0.00001 0.00000 0.00000 0.00000 2.75871 R2 2.75392 0.00000 0.00000 0.00000 0.00000 2.75392 R3 2.59700 0.00001 0.00000 0.00002 0.00002 2.59702 R4 2.75389 0.00000 0.00000 0.00001 0.00001 2.75390 R5 2.59702 0.00001 0.00000 0.00004 0.00004 2.59706 R6 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R7 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73630 0.00000 0.00000 0.00000 0.00000 2.73630 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 -0.00001 -0.00001 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05202 0.00000 0.00000 0.00000 0.00000 2.05202 R14 4.47520 0.00000 0.00000 0.00000 0.00000 4.47520 R15 2.04848 0.00000 0.00000 -0.00001 -0.00001 2.04847 R16 2.05205 0.00000 0.00000 -0.00001 -0.00001 2.05204 R17 4.47437 0.00001 0.00000 0.00012 0.00012 4.47449 R18 2.04848 0.00000 0.00000 0.00000 0.00000 2.04848 R19 2.69085 0.00000 0.00000 0.00000 0.00000 2.69085 R20 2.69421 0.00000 0.00000 0.00001 0.00001 2.69421 A1 2.05908 0.00000 0.00000 0.00001 0.00001 2.05909 A2 2.09120 0.00000 0.00000 -0.00002 -0.00002 2.09117 A3 2.11849 0.00000 0.00000 0.00001 0.00001 2.11850 A4 2.05912 0.00000 0.00000 -0.00002 -0.00002 2.05910 A5 2.09107 0.00000 0.00000 0.00005 0.00005 2.09112 A6 2.11857 0.00000 0.00000 -0.00004 -0.00004 2.11852 A7 2.11903 0.00000 0.00000 0.00001 0.00001 2.11904 A8 2.04453 0.00000 0.00000 -0.00001 -0.00001 2.04453 A9 2.11949 0.00000 0.00000 -0.00001 -0.00001 2.11949 A10 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10478 0.00000 0.00000 -0.00001 -0.00001 2.10477 A14 2.05567 0.00000 0.00000 0.00000 0.00000 2.05568 A15 2.12272 0.00000 0.00000 0.00001 0.00001 2.12273 A16 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A17 2.04453 0.00000 0.00000 -0.00001 -0.00001 2.04452 A18 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.16699 0.00000 0.00000 -0.00006 -0.00006 2.16693 A20 1.59428 0.00000 0.00000 0.00004 0.00004 1.59432 A21 2.11516 0.00000 0.00000 0.00005 0.00005 2.11521 A22 1.44602 0.00000 0.00000 -0.00004 -0.00004 1.44598 A23 1.95090 0.00000 0.00000 0.00001 0.00001 1.95092 A24 1.97805 0.00000 0.00000 -0.00003 -0.00003 1.97802 A25 2.16686 0.00000 0.00000 -0.00001 -0.00001 2.16686 A26 1.59449 0.00000 0.00000 -0.00002 -0.00002 1.59447 A27 2.11519 0.00000 0.00000 0.00000 0.00000 2.11519 A28 1.44633 0.00000 0.00000 -0.00003 -0.00003 1.44630 A29 1.95088 0.00000 0.00000 0.00004 0.00004 1.95092 A30 1.97784 0.00000 0.00000 -0.00004 -0.00004 1.97780 A31 1.27900 0.00000 0.00000 0.00001 0.00001 1.27900 A32 1.98202 0.00000 0.00000 0.00036 0.00036 1.98238 A33 1.86949 0.00000 0.00000 -0.00017 -0.00017 1.86931 A34 1.98267 0.00000 0.00000 -0.00026 -0.00026 1.98241 A35 1.86945 0.00000 0.00000 0.00010 0.00010 1.86955 A36 2.24420 0.00000 0.00000 -0.00002 -0.00002 2.24418 D1 -0.00001 0.00000 0.00000 -0.00008 -0.00008 -0.00009 D2 -2.96248 0.00000 0.00000 0.00000 0.00000 -2.96248 D3 2.96249 0.00000 0.00000 -0.00009 -0.00009 2.96240 D4 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D5 -0.02532 0.00000 0.00000 0.00009 0.00009 -0.02522 D6 3.13341 0.00000 0.00000 0.00011 0.00011 3.13352 D7 -2.98487 0.00000 0.00000 0.00011 0.00011 -2.98476 D8 0.17386 0.00000 0.00000 0.00013 0.00013 0.17399 D9 0.64273 0.00000 0.00000 -0.00001 -0.00001 0.64271 D10 -0.79316 0.00000 0.00000 0.00001 0.00001 -0.79315 D11 -2.86161 0.00000 0.00000 0.00000 0.00000 -2.86161 D12 -2.68420 0.00000 0.00000 -0.00003 -0.00003 -2.68423 D13 2.16310 0.00000 0.00000 0.00000 0.00000 2.16309 D14 0.09464 0.00000 0.00000 -0.00001 -0.00001 0.09464 D15 0.02534 0.00000 0.00000 0.00000 0.00000 0.02535 D16 -3.13343 0.00000 0.00000 0.00003 0.00003 -3.13341 D17 2.98484 0.00000 0.00000 -0.00007 -0.00007 2.98477 D18 -0.17393 0.00000 0.00000 -0.00005 -0.00005 -0.17398 D19 -0.64309 0.00000 0.00000 0.00002 0.00002 -0.64306 D20 0.79333 0.00000 0.00000 -0.00003 -0.00003 0.79330 D21 2.86167 0.00000 0.00000 -0.00009 -0.00009 2.86158 D22 2.68387 0.00000 0.00000 0.00011 0.00011 2.68398 D23 -2.16290 0.00000 0.00000 0.00006 0.00006 -2.16284 D24 -0.09456 0.00000 0.00000 0.00000 0.00000 -0.09456 D25 -0.02601 0.00000 0.00000 0.00006 0.00006 -0.02594 D26 3.12071 0.00000 0.00000 0.00000 0.00000 3.12071 D27 3.13351 0.00000 0.00000 0.00004 0.00004 3.13355 D28 -0.00296 0.00000 0.00000 -0.00003 -0.00003 -0.00299 D29 0.00002 0.00000 0.00000 -0.00005 -0.00005 -0.00003 D30 -3.13663 0.00000 0.00000 -0.00013 -0.00013 -3.13676 D31 3.13669 0.00000 0.00000 0.00001 0.00001 3.13670 D32 0.00003 0.00000 0.00000 -0.00007 -0.00007 -0.00004 D33 0.02597 0.00000 0.00000 -0.00003 -0.00003 0.02594 D34 -3.13350 0.00000 0.00000 -0.00005 -0.00005 -3.13354 D35 -3.12075 0.00000 0.00000 0.00005 0.00005 -3.12070 D36 0.00297 0.00000 0.00000 0.00003 0.00003 0.00300 D37 0.87974 0.00000 0.00000 -0.00001 -0.00001 0.87973 D38 -1.02209 0.00000 0.00000 0.00033 0.00033 -1.02176 D39 2.68156 0.00000 0.00000 0.00013 0.00013 2.68169 D40 -1.28919 0.00000 0.00000 0.00005 0.00005 -1.28914 D41 3.09216 0.00000 0.00000 0.00039 0.00039 3.09255 D42 0.51262 0.00000 0.00000 0.00020 0.00020 0.51282 D43 3.06228 0.00000 0.00000 0.00005 0.00005 3.06234 D44 1.16045 0.00000 0.00000 0.00039 0.00039 1.16085 D45 -1.41909 0.00000 0.00000 0.00020 0.00020 -1.41889 D46 -0.87978 0.00000 0.00000 0.00004 0.00004 -0.87974 D47 1.02122 0.00001 0.00000 0.00048 0.00048 1.02171 D48 -2.68165 0.00000 0.00000 0.00025 0.00025 -2.68140 D49 1.28898 0.00000 0.00000 0.00004 0.00004 1.28902 D50 -3.09320 0.00001 0.00000 0.00048 0.00048 -3.09272 D51 -0.51288 0.00000 0.00000 0.00025 0.00025 -0.51264 D52 -3.06240 0.00000 0.00000 0.00007 0.00007 -3.06233 D53 -1.16139 0.00000 0.00000 0.00051 0.00051 -1.16088 D54 1.41893 0.00000 0.00000 0.00027 0.00027 1.41920 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001185 0.001800 YES RMS Displacement 0.000144 0.001200 YES Predicted change in Energy=-7.806383D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,15) 2.3682 -DE/DX = 0.0 ! ! R15 R(7,19) 1.084 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,15) 2.3677 -DE/DX = 0.0 ! ! R18 R(8,18) 1.084 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4239 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4257 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9763 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8167 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3808 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9791 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8096 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3849 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4114 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1431 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.438 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5942 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6236 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7816 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5948 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7814 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6232 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.412 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1429 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4376 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.1595 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3457 -DE/DX = 0.0 ! ! A21 A(1,7,19) 121.1899 -DE/DX = 0.0 ! ! A22 A(13,7,15) 82.8508 -DE/DX = 0.0 ! ! A23 A(13,7,19) 111.7785 -DE/DX = 0.0 ! ! A24 A(15,7,19) 113.3341 -DE/DX = 0.0 ! ! A25 A(2,8,14) 124.1522 -DE/DX = 0.0 ! ! A26 A(2,8,15) 91.3575 -DE/DX = 0.0 ! ! A27 A(2,8,18) 121.1916 -DE/DX = 0.0 ! ! A28 A(14,8,15) 82.8688 -DE/DX = 0.0 ! ! A29 A(14,8,18) 111.7774 -DE/DX = 0.0 ! ! A30 A(15,8,18) 113.3216 -DE/DX = 0.0 ! ! A31 A(7,15,8) 73.2811 -DE/DX = 0.0 ! ! A32 A(7,15,16) 113.5614 -DE/DX = 0.0 ! ! A33 A(7,15,17) 107.1136 -DE/DX = 0.0 ! ! A34 A(8,15,16) 113.5984 -DE/DX = 0.0 ! ! A35 A(8,15,17) 107.1116 -DE/DX = 0.0 ! ! A36 A(16,15,17) 128.5832 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0004 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7375 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7382 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0011 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4506 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5312 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.0203 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9614 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.8256 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -45.4446 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) -163.9583 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -153.7935 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 123.9363 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) 5.4227 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.452 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.5326 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.019 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9656 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.8461 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 45.4544 -DE/DX = 0.0 ! ! D21 D(1,2,8,18) 163.9616 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 153.7747 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -123.9249 -DE/DX = 0.0 ! ! D24 D(3,2,8,18) -5.4176 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4901 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.8033 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.5368 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.1698 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0014 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.7158 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.719 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0018 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4878 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.5361 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.806 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.17 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 50.4057 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) -58.5612 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) 153.642 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -73.8653 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) 177.1678 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) 29.371 -DE/DX = 0.0 ! ! D43 D(19,7,15,8) 175.456 -DE/DX = 0.0 ! ! D44 D(19,7,15,16) 66.4891 -DE/DX = 0.0 ! ! D45 D(19,7,15,17) -81.3077 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) -50.4079 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) 58.5118 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) -153.647 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 73.8531 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) -177.2272 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) -29.386 -DE/DX = 0.0 ! ! D52 D(18,8,15,7) -175.4623 -DE/DX = 0.0 ! ! D53 D(18,8,15,16) -66.5426 -DE/DX = 0.0 ! ! D54 D(18,8,15,17) 81.2986 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.765923 -0.714229 -0.466592 2 6 0 0.784670 0.744541 -0.413683 3 6 0 1.975782 1.394134 0.118293 4 6 0 3.049639 0.675466 0.525893 5 6 0 3.031057 -0.771449 0.473430 6 6 0 1.939521 -1.430951 0.015837 7 6 0 -0.404587 -1.372423 -0.758679 8 6 0 -0.368387 1.451846 -0.656243 9 1 0 1.972059 2.483265 0.158794 10 1 0 3.949232 1.158333 0.906227 11 1 0 3.917609 -1.303498 0.816994 12 1 0 1.907844 -2.519703 -0.022612 13 1 0 -1.143281 -1.016013 -1.470328 14 1 0 -1.115079 1.166943 -1.391399 15 16 0 -1.617374 0.003375 0.739512 16 8 0 -1.137078 -0.051979 2.078857 17 8 0 -2.966360 0.037461 0.279370 18 1 0 -0.455410 2.496045 -0.378481 19 1 0 -0.518506 -2.431415 -0.557113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459849 0.000000 3 C 2.500209 1.457298 0.000000 4 C 2.851603 2.453091 1.354913 0.000000 5 C 2.453110 2.851570 2.435052 1.447985 0.000000 6 C 1.457313 2.500186 2.827174 2.435058 1.354911 7 C 1.374273 2.452528 3.753541 4.216118 3.699042 8 C 2.452449 1.374285 2.469487 3.699069 4.216091 9 H 3.474168 2.181922 1.089891 2.136370 3.437097 10 H 3.940125 3.453670 2.137977 1.089534 2.180463 11 H 3.453688 3.940093 3.396482 2.180461 1.089535 12 H 2.181934 3.474153 3.916961 3.437100 2.136365 13 H 2.177984 2.816566 4.249833 4.942325 4.611193 14 H 2.816424 2.177935 3.447349 4.611121 4.942206 15 S 2.765817 2.765683 3.902677 4.719994 4.720070 16 O 3.246429 3.246585 3.952841 4.524320 4.524200 17 O 3.879617 3.879498 5.127501 6.054755 6.054833 18 H 3.435880 2.146347 2.715085 4.051885 4.853630 19 H 2.146318 3.435919 4.616543 4.853583 4.051778 6 7 8 9 10 6 C 0.000000 7 C 2.469441 0.000000 8 C 3.753485 2.826358 0.000000 9 H 3.916961 4.621313 2.684362 0.000000 10 H 3.396487 5.303997 4.601011 2.494658 0.000000 11 H 2.137973 4.600964 5.303971 4.307896 2.463651 12 H 1.089891 2.684284 4.621246 5.006667 4.307895 13 H 3.447394 1.085882 2.711739 4.960275 6.025735 14 H 4.249700 2.711737 1.085898 3.696786 5.561152 15 S 3.902883 2.368174 2.367735 4.401263 5.687603 16 O 3.952604 3.214301 3.214521 4.447565 5.358215 17 O 5.127704 3.102902 3.102469 5.512211 7.033826 18 H 4.616544 3.887439 1.084009 2.486249 4.779207 19 H 2.714976 1.084007 3.887426 5.556035 5.915095 11 12 13 14 15 11 H 0.000000 12 H 2.494644 0.000000 13 H 5.561213 3.696799 0.000000 14 H 6.025615 4.960141 2.184565 0.000000 15 S 5.687702 4.401580 2.479377 2.479310 0.000000 16 O 5.358028 4.447177 3.677787 3.678170 1.423936 17 O 7.033934 5.512543 2.737676 2.737597 1.425712 18 H 5.915149 5.556018 3.741637 1.796574 2.968749 19 H 4.779067 2.486093 1.796571 3.741673 2.969335 16 17 18 19 16 O 0.000000 17 O 2.567572 0.000000 18 H 3.604942 3.575230 0.000000 19 H 3.604537 3.575898 4.931101 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 0.656044 -0.729885 -0.645319 2 6 0 0.655985 0.729965 -0.645193 3 6 0 1.801541 1.413650 -0.058682 4 6 0 2.852773 0.724075 0.446479 5 6 0 2.852844 -0.723910 0.446371 6 6 0 1.801700 -1.413525 -0.058913 7 6 0 -0.485102 -1.413227 -0.990944 8 6 0 -0.485312 1.413132 -0.990706 9 1 0 1.783750 2.503395 -0.058784 10 1 0 3.719492 1.231921 0.868349 11 1 0 3.719602 -1.231730 0.868195 12 1 0 1.784030 -2.503273 -0.059159 13 1 0 -1.177611 -1.092320 -1.763336 14 1 0 -1.177536 1.092245 -1.763385 15 16 0 -1.810749 0.000108 0.370451 16 8 0 -1.421643 -0.000597 1.740191 17 8 0 -3.125784 0.000162 -0.180310 18 1 0 -0.601796 2.465483 -0.758189 19 1 0 -0.601373 -2.465618 -0.758512 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053355 0.7011401 0.6546505 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03168 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32946 -0.32941 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02779 0.04675 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19661 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29294 Alpha virt. eigenvalues -- 0.30123 0.30211 0.33742 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03168 -0.99733 1 1 C 1S 0.06068 0.41302 -0.05964 -0.25021 -0.30078 2 1PX -0.02543 0.02944 -0.00349 0.18556 -0.00026 3 1PY 0.01004 0.06035 -0.00583 -0.02708 0.20439 4 1PZ 0.00350 0.03334 0.00416 0.06584 -0.01895 5 2 C 1S 0.06068 0.41303 -0.05966 -0.25026 0.30069 6 1PX -0.02544 0.02944 -0.00348 0.18559 0.00027 7 1PY -0.01004 -0.06034 0.00581 0.02705 0.20439 8 1PZ 0.00349 0.03333 0.00416 0.06585 0.01900 9 3 C 1S 0.01807 0.32672 -0.04909 0.17464 0.38235 10 1PX -0.00965 -0.01727 -0.00023 0.15220 -0.03732 11 1PY -0.00713 -0.11649 0.01667 -0.06355 -0.00332 12 1PZ -0.00276 -0.00816 0.00171 0.06942 -0.01754 13 4 C 1S 0.00848 0.29615 -0.04790 0.38777 0.17283 14 1PX -0.00570 -0.09896 0.01419 -0.03797 -0.07633 15 1PY -0.00162 -0.04477 0.00724 -0.06444 0.11990 16 1PZ -0.00227 -0.04783 0.00739 -0.01981 -0.03666 17 5 C 1S 0.00848 0.29615 -0.04790 0.38779 -0.17276 18 1PX -0.00570 -0.09896 0.01419 -0.03798 0.07632 19 1PY 0.00162 0.04477 -0.00724 0.06443 0.11991 20 1PZ -0.00227 -0.04782 0.00739 -0.01980 0.03668 21 6 C 1S 0.01807 0.32671 -0.04907 0.17468 -0.38233 22 1PX -0.00966 -0.01728 -0.00024 0.15218 0.03736 23 1PY 0.00713 0.11649 -0.01667 0.06356 -0.00331 24 1PZ -0.00276 -0.00814 0.00171 0.06943 0.01756 25 7 C 1S 0.06750 0.19935 -0.05039 -0.31634 -0.30275 26 1PX -0.00850 0.08852 0.00019 -0.05475 -0.09980 27 1PY 0.02723 0.06520 -0.01343 -0.07968 0.00182 28 1PZ 0.01848 0.02935 0.00668 -0.00869 -0.03428 29 8 C 1S 0.06751 0.19938 -0.05045 -0.31646 0.30269 30 1PX -0.00850 0.08854 0.00020 -0.05479 0.09977 31 1PY -0.02724 -0.06519 0.01344 0.07967 0.00187 32 1PZ 0.01849 0.02933 0.00667 -0.00868 0.03427 33 9 H 1S 0.00608 0.09960 -0.01541 0.04584 0.17473 34 10 H 1S 0.00150 0.08381 -0.01419 0.14412 0.06975 35 11 H 1S 0.00150 0.08381 -0.01419 0.14412 -0.06973 36 12 H 1S 0.00608 0.09959 -0.01540 0.04586 -0.17473 37 13 H 1S 0.03844 0.06964 -0.03629 -0.14303 -0.09385 38 14 H 1S 0.03844 0.06966 -0.03632 -0.14308 0.09383 39 15 S 1S 0.63389 -0.02779 -0.00741 -0.02250 0.00002 40 1PX -0.15140 0.12085 0.30237 -0.09623 0.00002 41 1PY -0.00011 0.00000 -0.00015 -0.00004 0.04854 42 1PZ 0.14321 0.00143 0.36660 0.07502 0.00001 43 1D 0 0.04152 0.00559 0.07700 0.00423 0.00000 44 1D+1 0.07306 -0.01519 -0.00927 0.01605 0.00000 45 1D-1 -0.00006 0.00000 -0.00005 0.00000 -0.00366 46 1D+2 0.05205 -0.01260 -0.04377 0.00717 0.00000 47 1D-2 -0.00002 0.00000 -0.00001 -0.00001 0.00448 48 16 O 1S 0.44562 0.02148 0.58786 0.06694 0.00002 49 1PX -0.09697 0.01912 -0.02878 -0.02637 0.00000 50 1PY 0.00012 0.00000 0.00010 0.00001 0.01148 51 1PZ -0.24611 -0.00879 -0.18223 -0.00624 0.00000 52 17 O 1S 0.42851 -0.15847 -0.57012 0.08779 -0.00003 53 1PX 0.22785 -0.04868 -0.17943 0.00867 0.00000 54 1PY -0.00003 0.00000 -0.00001 -0.00001 0.01147 55 1PZ 0.12372 -0.03188 -0.04354 0.03045 0.00000 56 18 H 1S 0.02309 0.06508 -0.01688 -0.10631 0.14076 57 19 H 1S 0.02308 0.06507 -0.01685 -0.10626 -0.14078 6 7 8 9 10 O O O O O Eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 1 1 C 1S -0.13125 -0.19802 0.20640 0.21130 -0.02977 2 1PX 0.15856 -0.21371 -0.04185 0.13363 0.03339 3 1PY 0.08666 -0.07076 0.31044 -0.12597 0.04766 4 1PZ 0.05866 -0.08262 -0.03361 0.06281 0.05921 5 2 C 1S 0.13113 -0.19811 0.20640 -0.21137 -0.02934 6 1PX -0.15861 -0.21368 -0.04182 -0.13350 0.03370 7 1PY 0.08665 0.07069 -0.31043 -0.12611 -0.04741 8 1PZ -0.05865 -0.08259 -0.03366 -0.06269 0.05936 9 3 C 1S -0.28204 -0.18679 -0.29077 -0.12652 0.03979 10 1PX -0.16699 0.14972 -0.01806 0.26167 0.01059 11 1PY 0.01298 0.01753 -0.19787 -0.01174 -0.01226 12 1PZ -0.07691 0.07988 -0.01355 0.13106 0.01543 13 4 C 1S -0.28031 0.29494 0.10220 0.24439 -0.03410 14 1PX 0.06411 0.15314 0.10914 0.06748 -0.05685 15 1PY -0.18575 -0.11613 -0.20261 0.15089 0.03110 16 1PZ 0.03183 0.07638 0.05054 0.03384 -0.02285 17 5 C 1S 0.28043 0.29484 0.10218 -0.24448 -0.03358 18 1PX -0.06405 0.15314 0.10912 -0.06765 -0.05669 19 1PY -0.18571 0.11620 0.20262 0.15080 -0.03142 20 1PZ -0.03184 0.07640 0.05057 -0.03388 -0.02278 21 6 C 1S 0.28199 -0.18684 -0.29078 0.12663 0.03950 22 1PX 0.16706 0.14964 -0.01809 -0.26164 0.01115 23 1PY 0.01299 -0.01753 0.19786 -0.01172 0.01228 24 1PZ 0.07695 0.07984 -0.01352 -0.13103 0.01570 25 7 C 1S -0.35977 0.28082 -0.16838 -0.24352 -0.08804 26 1PX -0.03080 -0.10639 0.06142 0.20049 -0.07015 27 1PY 0.00314 -0.01004 0.17413 0.06887 0.05490 28 1PZ -0.00224 -0.04933 0.01184 0.08768 0.04770 29 8 C 1S 0.35979 0.28072 -0.16838 0.24327 -0.08861 30 1PX 0.03075 -0.10643 0.06146 -0.20063 -0.06976 31 1PY 0.00317 0.01004 -0.17414 0.06876 -0.05509 32 1PZ 0.00222 -0.04935 0.01183 -0.08758 0.04794 33 9 H 1S -0.11677 -0.07304 -0.24978 -0.06683 0.00932 34 10 H 1S -0.13793 0.18819 0.05355 0.19395 -0.04019 35 11 H 1S 0.13800 0.18814 0.05354 -0.19406 -0.03977 36 12 H 1S 0.11675 -0.07305 -0.24977 0.06685 0.00917 37 13 H 1S -0.14827 0.19274 -0.08305 -0.20669 -0.02064 38 14 H 1S 0.14829 0.19270 -0.08305 0.20659 -0.02113 39 15 S 1S 0.00005 0.09480 -0.00698 0.00056 0.50447 40 1PX 0.00004 0.08007 0.00409 0.00009 0.06770 41 1PY 0.06998 0.00002 -0.00002 0.09162 -0.00004 42 1PZ -0.00001 -0.07205 0.00409 -0.00006 -0.05753 43 1D 0 0.00000 0.00158 -0.00217 0.00000 -0.00670 44 1D+1 0.00000 -0.01224 0.00061 -0.00001 -0.00939 45 1D-1 -0.00591 0.00000 0.00000 -0.00685 0.00002 46 1D+2 0.00000 -0.01093 0.00657 -0.00001 -0.00920 47 1D-2 0.00545 0.00000 0.00000 0.00140 0.00000 48 16 O 1S 0.00000 -0.06140 -0.00524 -0.00051 -0.49784 49 1PX 0.00001 0.01717 0.00462 -0.00005 -0.05778 50 1PY 0.01826 0.00000 0.00000 0.03524 0.00012 51 1PZ 0.00000 -0.02297 -0.00206 -0.00027 -0.28196 52 17 O 1S -0.00005 -0.12085 0.02814 -0.00055 -0.49636 53 1PX 0.00001 0.02792 -0.00614 0.00029 0.26853 54 1PY 0.02048 0.00000 -0.00001 0.04505 -0.00004 55 1PZ 0.00000 -0.02671 0.00337 0.00010 0.09318 56 18 H 1S 0.16443 0.13487 -0.18090 0.15842 -0.06289 57 19 H 1S -0.16440 0.13490 -0.18089 -0.15856 -0.06252 11 12 13 14 15 O O O O O Eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55254 1 1 C 1S 0.09118 -0.03621 -0.20625 -0.06035 -0.03517 2 1PX -0.15950 -0.11665 0.15309 -0.21484 -0.01653 3 1PY -0.08589 0.24198 0.08103 -0.06334 -0.00535 4 1PZ 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1PY 1.13174 28 1PZ 1.08885 29 8 C 1S 1.13338 30 1PX 1.05870 31 1PY 1.13171 32 1PZ 1.08879 33 9 H 1S 0.84452 34 10 H 1S 0.84977 35 11 H 1S 0.84978 36 12 H 1S 0.84451 37 13 H 1S 0.82430 38 14 H 1S 0.82430 39 15 S 1S 1.80175 40 1PX 0.81608 41 1PY 0.75529 42 1PZ 0.80753 43 1D 0 0.10732 44 1D+1 0.20229 45 1D-1 0.05505 46 1D+2 0.06773 47 1D-2 0.04652 48 16 O 1S 1.87481 49 1PX 1.66809 50 1PY 1.63619 51 1PZ 1.46484 52 17 O 1S 1.87419 53 1PX 1.51513 54 1PY 1.64442 55 1PZ 1.63915 56 18 H 1S 0.83412 57 19 H 1S 0.83411 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948697 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948889 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172141 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125534 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125491 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172194 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 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 C 4.412715 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412584 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844520 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849772 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849775 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844510 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824298 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824295 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659544 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.643926 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.672885 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834123 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834106 Mulliken charges: 1 1 C 0.051303 2 C 0.051111 3 C -0.172141 4 C -0.125534 5 C -0.125491 6 C -0.172194 7 C -0.412715 8 C -0.412584 9 H 0.155480 10 H 0.150228 11 H 0.150225 12 H 0.155490 13 H 0.175702 14 H 0.175705 15 S 1.340456 16 O -0.643926 17 O -0.672885 18 H 0.165877 19 H 0.165894 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051303 2 C 0.051111 3 C -0.016660 4 C 0.024694 5 C 0.024734 6 C -0.016704 7 C -0.071120 8 C -0.071002 15 S 1.340456 16 O -0.643926 17 O -0.672885 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2219 Y= 0.0021 Z= -1.9533 Tot= 3.7677 N-N= 3.377135769208D+02 E-N=-6.035260375628D+02 KE=-3.434130328070D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179093 -0.911284 2 O -1.109519 -1.101007 3 O -1.091787 -0.871283 4 O -1.031676 -1.024896 5 O -0.997329 -1.002864 6 O -0.910145 -0.910251 7 O -0.858972 -0.859476 8 O -0.782178 -0.777059 9 O -0.736732 -0.735603 10 O -0.731250 -0.607868 11 O -0.640869 -0.624416 12 O -0.619889 -0.575839 13 O -0.601197 -0.606868 14 O -0.554960 -0.472079 15 O -0.552545 -0.403009 16 O -0.541594 -0.426803 17 O -0.537174 -0.519996 18 O -0.532715 -0.426760 19 O -0.521921 -0.533826 20 O -0.512251 -0.481292 21 O -0.481912 -0.442139 22 O -0.466791 -0.448290 23 O -0.443617 -0.438847 24 O -0.435140 -0.269253 25 O -0.431657 -0.268675 26 O -0.415215 -0.381813 27 O -0.398901 -0.404879 28 O -0.329464 -0.310404 29 O -0.329411 -0.333871 30 V -0.054839 -0.293504 31 V -0.015582 -0.176844 32 V 0.016251 -0.263523 33 V 0.027786 -0.230576 34 V 0.046747 -0.097466 35 V 0.082055 -0.238586 36 V 0.102044 -0.037335 37 V 0.130768 -0.214237 38 V 0.134067 -0.206934 39 V 0.148559 -0.229273 40 V 0.159657 -0.196000 41 V 0.169937 -0.217928 42 V 0.175801 -0.197583 43 V 0.183568 -0.207583 44 V 0.196614 -0.235344 45 V 0.197518 -0.222739 46 V 0.201911 -0.240599 47 V 0.204242 -0.244159 48 V 0.208172 -0.268414 49 V 0.213880 -0.230423 50 V 0.215102 -0.230318 51 V 0.215319 -0.232413 52 V 0.220598 -0.224926 53 V 0.289538 -0.077385 54 V 0.292942 -0.123734 55 V 0.301230 -0.085601 56 V 0.302114 -0.106764 57 V 0.337423 -0.036236 Total kinetic energy from orbitals=-3.434130328070D+01 1|1| IMPERIAL COLLEGE-CHWS-272|FTS|RPM6|ZDO|C8H8O2S1|ALS15|08-Feb-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine pop=full gfprint||Title Card Required||0,1|C,0.7659225953,- 0.7142287728,-0.4665923554|C,0.7846701929,0.7445409753,-0.4136828475|C ,1.9757819041,1.3941337746,0.118293379|C,3.0496386991,0.6754660294,0.5 258929533|C,3.0310571234,-0.771449022,0.4734298761|C,1.9395208159,-1.4 30950555,0.0158370838|C,-0.4045868325,-1.3724231801,-0.7586788882|C,-0 .368387365,1.4518463849,-0.6562426274|H,1.9720585307,2.4832651738,0.15 87943258|H,3.9492324114,1.1583331946,0.9062266743|H,3.917608901,-1.303 4980457,0.816993795|H,1.907843558,-2.5197026769,-0.0226119195|H,-1.143 2806199,-1.0160133245,-1.4703277975|H,-1.1150794817,1.1669432576,-1.39 13993544|S,-1.6173735916,0.0033748511,0.7395123767|O,-1.1370780977,-0. 0519786865,2.0788572319|O,-2.9663595088,0.0374612134,0.2793700625|H,-0 .4554103362,2.4960448321,-0.378480915|H,-0.5185058983,-2.4314154235,-0 .5571130533||Version=EM64W-G09RevD.01|State=1-A|HF=0.0040017|RMSD=4.55 8e-009|RMSF=6.111e-006|Dipole=1.2129454,0.0160221,-0.8519557|PG=C01 [X (C8H8O2S1)]||@ IF YOU GIVE A BOY AND A PIG EVERYTHING THEY WANT, YOU'LL GET A BAD BOY AND A GOOD PIG. Job cpu time: 0 days 0 hours 0 minutes 46.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 12:38:42 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_guessts_tsberny_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7659225953,-0.7142287728,-0.4665923554 C,0,0.7846701929,0.7445409753,-0.4136828475 C,0,1.9757819041,1.3941337746,0.118293379 C,0,3.0496386991,0.6754660294,0.5258929533 C,0,3.0310571234,-0.771449022,0.4734298761 C,0,1.9395208159,-1.430950555,0.0158370838 C,0,-0.4045868325,-1.3724231801,-0.7586788882 C,0,-0.368387365,1.4518463849,-0.6562426274 H,0,1.9720585307,2.4832651738,0.1587943258 H,0,3.9492324114,1.1583331946,0.9062266743 H,0,3.917608901,-1.3034980457,0.816993795 H,0,1.907843558,-2.5197026769,-0.0226119195 H,0,-1.1432806199,-1.0160133245,-1.4703277975 H,0,-1.1150794817,1.1669432576,-1.3913993544 S,0,-1.6173735916,0.0033748511,0.7395123767 O,0,-1.1370780977,-0.0519786865,2.0788572319 O,0,-2.9663595088,0.0374612134,0.2793700625 H,0,-0.4554103362,2.4960448321,-0.378480915 H,0,-0.5185058983,-2.4314154235,-0.5571130533 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4573 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3743 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3743 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3549 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.448 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0859 calculate D2E/DX2 analytically ! ! R14 R(7,15) 2.3682 calculate D2E/DX2 analytically ! ! R15 R(7,19) 1.084 calculate D2E/DX2 analytically ! ! R16 R(8,14) 1.0859 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.3677 calculate D2E/DX2 analytically ! ! R18 R(8,18) 1.084 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4239 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4257 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9763 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8167 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3808 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9791 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8096 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3849 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4114 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.1431 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.438 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5942 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6236 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.7816 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5948 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.7814 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6232 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.412 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.1429 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4376 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 124.1595 calculate D2E/DX2 analytically ! ! A20 A(1,7,15) 91.3457 calculate D2E/DX2 analytically ! ! A21 A(1,7,19) 121.1899 calculate D2E/DX2 analytically ! ! A22 A(13,7,15) 82.8508 calculate D2E/DX2 analytically ! ! A23 A(13,7,19) 111.7785 calculate D2E/DX2 analytically ! ! A24 A(15,7,19) 113.3341 calculate D2E/DX2 analytically ! ! A25 A(2,8,14) 124.1522 calculate D2E/DX2 analytically ! ! A26 A(2,8,15) 91.3575 calculate D2E/DX2 analytically ! ! A27 A(2,8,18) 121.1916 calculate D2E/DX2 analytically ! ! A28 A(14,8,15) 82.8688 calculate D2E/DX2 analytically ! ! A29 A(14,8,18) 111.7774 calculate D2E/DX2 analytically ! ! A30 A(15,8,18) 113.3216 calculate D2E/DX2 analytically ! ! A31 A(7,15,8) 73.2811 calculate D2E/DX2 analytically ! ! A32 A(7,15,16) 113.5614 calculate D2E/DX2 analytically ! ! A33 A(7,15,17) 107.1136 calculate D2E/DX2 analytically ! ! A34 A(8,15,16) 113.5984 calculate D2E/DX2 analytically ! ! A35 A(8,15,17) 107.1116 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 128.5832 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0004 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.7375 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 169.7382 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0011 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.4506 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.5312 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -171.0203 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 9.9614 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 36.8256 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,15) -45.4446 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,19) -163.9583 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -153.7935 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,15) 123.9363 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,19) 5.4227 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 1.452 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) -179.5326 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) 171.019 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) -9.9656 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,14) -36.8461 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,15) 45.4544 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,18) 163.9616 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,14) 153.7747 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,15) -123.9249 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,18) -5.4176 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -1.4901 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 178.8033 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) 179.5368 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) -0.1698 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0014 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) -179.7158 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) 179.719 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0018 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 1.4878 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) -179.5361 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) -178.806 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) 0.17 calculate D2E/DX2 analytically ! ! D37 D(1,7,15,8) 50.4057 calculate D2E/DX2 analytically ! ! D38 D(1,7,15,16) -58.5612 calculate D2E/DX2 analytically ! ! D39 D(1,7,15,17) 153.642 calculate D2E/DX2 analytically ! ! D40 D(13,7,15,8) -73.8653 calculate D2E/DX2 analytically ! ! D41 D(13,7,15,16) 177.1678 calculate D2E/DX2 analytically ! ! D42 D(13,7,15,17) 29.371 calculate D2E/DX2 analytically ! ! D43 D(19,7,15,8) 175.456 calculate D2E/DX2 analytically ! ! D44 D(19,7,15,16) 66.4891 calculate D2E/DX2 analytically ! ! D45 D(19,7,15,17) -81.3077 calculate D2E/DX2 analytically ! ! D46 D(2,8,15,7) -50.4079 calculate D2E/DX2 analytically ! ! D47 D(2,8,15,16) 58.5118 calculate D2E/DX2 analytically ! ! D48 D(2,8,15,17) -153.647 calculate D2E/DX2 analytically ! ! D49 D(14,8,15,7) 73.8531 calculate D2E/DX2 analytically ! ! D50 D(14,8,15,16) -177.2272 calculate D2E/DX2 analytically ! ! D51 D(14,8,15,17) -29.386 calculate D2E/DX2 analytically ! ! D52 D(18,8,15,7) -175.4623 calculate D2E/DX2 analytically ! ! D53 D(18,8,15,16) -66.5426 calculate D2E/DX2 analytically ! ! D54 D(18,8,15,17) 81.2986 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 0.765923 -0.714229 -0.466592 2 6 0 0.784670 0.744541 -0.413683 3 6 0 1.975782 1.394134 0.118293 4 6 0 3.049639 0.675466 0.525893 5 6 0 3.031057 -0.771449 0.473430 6 6 0 1.939521 -1.430951 0.015837 7 6 0 -0.404587 -1.372423 -0.758679 8 6 0 -0.368387 1.451846 -0.656243 9 1 0 1.972059 2.483265 0.158794 10 1 0 3.949232 1.158333 0.906227 11 1 0 3.917609 -1.303498 0.816994 12 1 0 1.907844 -2.519703 -0.022612 13 1 0 -1.143281 -1.016013 -1.470328 14 1 0 -1.115079 1.166943 -1.391399 15 16 0 -1.617374 0.003375 0.739512 16 8 0 -1.137078 -0.051979 2.078857 17 8 0 -2.966360 0.037461 0.279370 18 1 0 -0.455410 2.496045 -0.378481 19 1 0 -0.518506 -2.431415 -0.557113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459849 0.000000 3 C 2.500209 1.457298 0.000000 4 C 2.851603 2.453091 1.354913 0.000000 5 C 2.453110 2.851570 2.435052 1.447985 0.000000 6 C 1.457313 2.500186 2.827174 2.435058 1.354911 7 C 1.374273 2.452528 3.753541 4.216118 3.699042 8 C 2.452449 1.374285 2.469487 3.699069 4.216091 9 H 3.474168 2.181922 1.089891 2.136370 3.437097 10 H 3.940125 3.453670 2.137977 1.089534 2.180463 11 H 3.453688 3.940093 3.396482 2.180461 1.089535 12 H 2.181934 3.474153 3.916961 3.437100 2.136365 13 H 2.177984 2.816566 4.249833 4.942325 4.611193 14 H 2.816424 2.177935 3.447349 4.611121 4.942206 15 S 2.765817 2.765683 3.902677 4.719994 4.720070 16 O 3.246429 3.246585 3.952841 4.524320 4.524200 17 O 3.879617 3.879498 5.127501 6.054755 6.054833 18 H 3.435880 2.146347 2.715085 4.051885 4.853630 19 H 2.146318 3.435919 4.616543 4.853583 4.051778 6 7 8 9 10 6 C 0.000000 7 C 2.469441 0.000000 8 C 3.753485 2.826358 0.000000 9 H 3.916961 4.621313 2.684362 0.000000 10 H 3.396487 5.303997 4.601011 2.494658 0.000000 11 H 2.137973 4.600964 5.303971 4.307896 2.463651 12 H 1.089891 2.684284 4.621246 5.006667 4.307895 13 H 3.447394 1.085882 2.711739 4.960275 6.025735 14 H 4.249700 2.711737 1.085898 3.696786 5.561152 15 S 3.902883 2.368174 2.367735 4.401263 5.687603 16 O 3.952604 3.214301 3.214521 4.447565 5.358215 17 O 5.127704 3.102902 3.102469 5.512211 7.033826 18 H 4.616544 3.887439 1.084009 2.486249 4.779207 19 H 2.714976 1.084007 3.887426 5.556035 5.915095 11 12 13 14 15 11 H 0.000000 12 H 2.494644 0.000000 13 H 5.561213 3.696799 0.000000 14 H 6.025615 4.960141 2.184565 0.000000 15 S 5.687702 4.401580 2.479377 2.479310 0.000000 16 O 5.358028 4.447177 3.677787 3.678170 1.423936 17 O 7.033934 5.512543 2.737676 2.737597 1.425712 18 H 5.915149 5.556018 3.741637 1.796574 2.968749 19 H 4.779067 2.486093 1.796571 3.741673 2.969335 16 17 18 19 16 O 0.000000 17 O 2.567572 0.000000 18 H 3.604942 3.575230 0.000000 19 H 3.604537 3.575898 4.931101 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 0.656044 -0.729885 -0.645319 2 6 0 0.655985 0.729965 -0.645193 3 6 0 1.801541 1.413650 -0.058682 4 6 0 2.852773 0.724075 0.446479 5 6 0 2.852844 -0.723910 0.446371 6 6 0 1.801700 -1.413525 -0.058913 7 6 0 -0.485102 -1.413227 -0.990944 8 6 0 -0.485312 1.413132 -0.990706 9 1 0 1.783750 2.503395 -0.058784 10 1 0 3.719492 1.231921 0.868349 11 1 0 3.719602 -1.231730 0.868195 12 1 0 1.784030 -2.503273 -0.059159 13 1 0 -1.177611 -1.092320 -1.763336 14 1 0 -1.177536 1.092245 -1.763385 15 16 0 -1.810749 0.000108 0.370451 16 8 0 -1.421643 -0.000597 1.740191 17 8 0 -3.125784 0.000162 -0.180310 18 1 0 -0.601796 2.465483 -0.758189 19 1 0 -0.601373 -2.465618 -0.758512 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053355 0.7011401 0.6546505 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.239744030664 -1.379282250781 -1.219475432500 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 1.239632788171 1.379433165713 -1.219237697168 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 3.404418268721 2.671410541713 -0.110892954535 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 5.390959504327 1.368304314951 0.843722269406 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 5.391093508382 -1.367990935347 0.843519218999 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 3.404719049466 -2.671174290056 -0.111329857745 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 25 - 28 -0.916709196734 -2.670611256128 -1.872612065555 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 -0.917107564317 2.670432159688 -1.872163863610 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 33 - 33 3.370799237325 4.730730770803 -0.111086599763 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 7.028820363526 2.327993929823 1.640941846006 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 7.029029162154 -2.327631487606 1.640651124068 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.371327704539 -4.730499534993 -0.111795200483 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -2.225362724038 -2.064186562308 -3.332222572852 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -2.225221286718 2.064043091845 -3.332314119684 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 -3.421819161951 0.000203303603 0.700050875120 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 -2.686515288728 -0.001128722910 3.288484854254 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O17 Shell 17 SP 6 bf 52 - 55 -5.906875890848 0.000306707563 -0.340736739854 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.137228935189 4.659087171510 -1.432770266614 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.136429825849 -4.659342812479 -1.433380831556 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.7135769208 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:\Computational Labs\Transition States - 3rd Year\Exercise3\chelotropic\chelo_guessts_tsberny_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) = 0.400174983838E-02 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.33D-01 Max=4.92D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.36D-02 Max=8.62D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.52D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.93D-03 Max=7.07D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.17D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.09D-04 Max=8.99D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.34D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.41D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.87D-07 Max=6.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.31D-07 Max=1.28D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.15D-08 Max=3.34D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=5.98D-09 Max=4.91D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03168 -0.99733 Alpha occ. eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53717 -0.53272 -0.52192 -0.51225 Alpha occ. eigenvalues -- -0.48191 -0.46679 -0.44362 -0.43514 -0.43166 Alpha occ. eigenvalues -- -0.41522 -0.39890 -0.32946 -0.32941 Alpha virt. eigenvalues -- -0.05484 -0.01558 0.01625 0.02779 0.04675 Alpha virt. eigenvalues -- 0.08205 0.10204 0.13077 0.13407 0.14856 Alpha virt. eigenvalues -- 0.15966 0.16994 0.17580 0.18357 0.19661 Alpha virt. eigenvalues -- 0.19752 0.20191 0.20424 0.20817 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21532 0.22060 0.28954 0.29294 Alpha virt. eigenvalues -- 0.30123 0.30211 0.33742 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17909 -1.10952 -1.09179 -1.03168 -0.99733 1 1 C 1S 0.06068 0.41302 -0.05964 -0.25021 -0.30078 2 1PX -0.02543 0.02944 -0.00349 0.18556 -0.00026 3 1PY 0.01004 0.06035 -0.00583 -0.02708 0.20439 4 1PZ 0.00350 0.03334 0.00416 0.06584 -0.01895 5 2 C 1S 0.06068 0.41303 -0.05966 -0.25026 0.30069 6 1PX -0.02544 0.02944 -0.00348 0.18559 0.00027 7 1PY -0.01004 -0.06034 0.00581 0.02705 0.20439 8 1PZ 0.00349 0.03333 0.00416 0.06585 0.01900 9 3 C 1S 0.01807 0.32672 -0.04909 0.17464 0.38235 10 1PX -0.00965 -0.01727 -0.00023 0.15220 -0.03732 11 1PY -0.00713 -0.11649 0.01667 -0.06355 -0.00332 12 1PZ -0.00276 -0.00816 0.00171 0.06942 -0.01754 13 4 C 1S 0.00848 0.29615 -0.04790 0.38777 0.17283 14 1PX -0.00570 -0.09896 0.01419 -0.03797 -0.07633 15 1PY -0.00162 -0.04477 0.00724 -0.06444 0.11990 16 1PZ -0.00227 -0.04783 0.00739 -0.01981 -0.03666 17 5 C 1S 0.00848 0.29615 -0.04790 0.38779 -0.17276 18 1PX -0.00570 -0.09896 0.01419 -0.03798 0.07632 19 1PY 0.00162 0.04477 -0.00724 0.06443 0.11991 20 1PZ -0.00227 -0.04782 0.00739 -0.01980 0.03668 21 6 C 1S 0.01807 0.32671 -0.04907 0.17468 -0.38233 22 1PX -0.00966 -0.01728 -0.00024 0.15218 0.03736 23 1PY 0.00713 0.11649 -0.01667 0.06356 -0.00331 24 1PZ -0.00276 -0.00814 0.00171 0.06943 0.01756 25 7 C 1S 0.06750 0.19935 -0.05039 -0.31634 -0.30275 26 1PX -0.00850 0.08852 0.00019 -0.05475 -0.09980 27 1PY 0.02723 0.06520 -0.01343 -0.07968 0.00182 28 1PZ 0.01848 0.02935 0.00668 -0.00869 -0.03428 29 8 C 1S 0.06751 0.19938 -0.05045 -0.31646 0.30269 30 1PX -0.00850 0.08854 0.00020 -0.05479 0.09977 31 1PY -0.02724 -0.06519 0.01344 0.07967 0.00187 32 1PZ 0.01849 0.02933 0.00667 -0.00868 0.03427 33 9 H 1S 0.00608 0.09960 -0.01541 0.04584 0.17473 34 10 H 1S 0.00150 0.08381 -0.01419 0.14412 0.06975 35 11 H 1S 0.00150 0.08381 -0.01419 0.14412 -0.06973 36 12 H 1S 0.00608 0.09959 -0.01540 0.04586 -0.17473 37 13 H 1S 0.03844 0.06964 -0.03629 -0.14303 -0.09385 38 14 H 1S 0.03844 0.06966 -0.03632 -0.14308 0.09383 39 15 S 1S 0.63389 -0.02779 -0.00741 -0.02250 0.00002 40 1PX -0.15140 0.12085 0.30237 -0.09623 0.00002 41 1PY -0.00011 0.00000 -0.00015 -0.00004 0.04854 42 1PZ 0.14321 0.00143 0.36660 0.07502 0.00001 43 1D 0 0.04152 0.00559 0.07700 0.00423 0.00000 44 1D+1 0.07306 -0.01519 -0.00927 0.01605 0.00000 45 1D-1 -0.00006 0.00000 -0.00005 0.00000 -0.00366 46 1D+2 0.05205 -0.01260 -0.04377 0.00717 0.00000 47 1D-2 -0.00002 0.00000 -0.00001 -0.00001 0.00448 48 16 O 1S 0.44562 0.02148 0.58786 0.06694 0.00002 49 1PX -0.09697 0.01912 -0.02878 -0.02637 0.00000 50 1PY 0.00012 0.00000 0.00010 0.00001 0.01148 51 1PZ -0.24611 -0.00879 -0.18223 -0.00624 0.00000 52 17 O 1S 0.42851 -0.15847 -0.57012 0.08779 -0.00003 53 1PX 0.22785 -0.04868 -0.17943 0.00867 0.00000 54 1PY -0.00003 0.00000 -0.00001 -0.00001 0.01147 55 1PZ 0.12372 -0.03188 -0.04354 0.03045 0.00000 56 18 H 1S 0.02309 0.06508 -0.01688 -0.10631 0.14076 57 19 H 1S 0.02308 0.06507 -0.01685 -0.10626 -0.14078 6 7 8 9 10 O O O O O Eigenvalues -- -0.91014 -0.85897 -0.78218 -0.73673 -0.73125 1 1 C 1S -0.13125 -0.19802 0.20640 0.21130 -0.02977 2 1PX 0.15856 -0.21371 -0.04185 0.13363 0.03339 3 1PY 0.08666 -0.07076 0.31044 -0.12597 0.04766 4 1PZ 0.05866 -0.08262 -0.03361 0.06281 0.05921 5 2 C 1S 0.13113 -0.19811 0.20640 -0.21137 -0.02934 6 1PX -0.15861 -0.21368 -0.04182 -0.13350 0.03370 7 1PY 0.08665 0.07069 -0.31043 -0.12611 -0.04741 8 1PZ -0.05865 -0.08259 -0.03366 -0.06269 0.05936 9 3 C 1S -0.28204 -0.18679 -0.29077 -0.12652 0.03979 10 1PX -0.16699 0.14972 -0.01806 0.26167 0.01059 11 1PY 0.01298 0.01753 -0.19787 -0.01174 -0.01226 12 1PZ -0.07691 0.07988 -0.01355 0.13106 0.01543 13 4 C 1S -0.28031 0.29494 0.10220 0.24439 -0.03410 14 1PX 0.06411 0.15314 0.10914 0.06748 -0.05685 15 1PY -0.18575 -0.11613 -0.20261 0.15089 0.03110 16 1PZ 0.03183 0.07638 0.05054 0.03384 -0.02285 17 5 C 1S 0.28043 0.29484 0.10218 -0.24448 -0.03358 18 1PX -0.06405 0.15314 0.10912 -0.06765 -0.05669 19 1PY -0.18571 0.11620 0.20262 0.15080 -0.03142 20 1PZ -0.03184 0.07640 0.05057 -0.03388 -0.02278 21 6 C 1S 0.28199 -0.18684 -0.29078 0.12663 0.03950 22 1PX 0.16706 0.14964 -0.01809 -0.26164 0.01115 23 1PY 0.01299 -0.01753 0.19786 -0.01172 0.01228 24 1PZ 0.07695 0.07984 -0.01352 -0.13103 0.01570 25 7 C 1S -0.35977 0.28082 -0.16838 -0.24352 -0.08804 26 1PX -0.03080 -0.10639 0.06142 0.20049 -0.07015 27 1PY 0.00314 -0.01004 0.17413 0.06887 0.05490 28 1PZ -0.00224 -0.04933 0.01184 0.08768 0.04770 29 8 C 1S 0.35979 0.28072 -0.16838 0.24327 -0.08861 30 1PX 0.03075 -0.10643 0.06146 -0.20063 -0.06976 31 1PY 0.00317 0.01004 -0.17414 0.06876 -0.05509 32 1PZ 0.00222 -0.04935 0.01183 -0.08758 0.04794 33 9 H 1S -0.11677 -0.07304 -0.24978 -0.06683 0.00932 34 10 H 1S -0.13793 0.18819 0.05355 0.19395 -0.04019 35 11 H 1S 0.13800 0.18814 0.05354 -0.19406 -0.03977 36 12 H 1S 0.11675 -0.07305 -0.24977 0.06685 0.00917 37 13 H 1S -0.14827 0.19274 -0.08305 -0.20669 -0.02064 38 14 H 1S 0.14829 0.19270 -0.08305 0.20659 -0.02113 39 15 S 1S 0.00005 0.09480 -0.00698 0.00056 0.50447 40 1PX 0.00004 0.08007 0.00409 0.00009 0.06770 41 1PY 0.06998 0.00002 -0.00002 0.09162 -0.00004 42 1PZ -0.00001 -0.07205 0.00409 -0.00006 -0.05753 43 1D 0 0.00000 0.00158 -0.00217 0.00000 -0.00670 44 1D+1 0.00000 -0.01224 0.00061 -0.00001 -0.00939 45 1D-1 -0.00591 0.00000 0.00000 -0.00685 0.00002 46 1D+2 0.00000 -0.01093 0.00657 -0.00001 -0.00920 47 1D-2 0.00545 0.00000 0.00000 0.00140 0.00000 48 16 O 1S 0.00000 -0.06140 -0.00524 -0.00051 -0.49784 49 1PX 0.00001 0.01717 0.00462 -0.00005 -0.05778 50 1PY 0.01826 0.00000 0.00000 0.03524 0.00012 51 1PZ 0.00000 -0.02297 -0.00206 -0.00027 -0.28196 52 17 O 1S -0.00005 -0.12085 0.02814 -0.00055 -0.49636 53 1PX 0.00001 0.02792 -0.00614 0.00029 0.26853 54 1PY 0.02048 0.00000 -0.00001 0.04505 -0.00004 55 1PZ 0.00000 -0.02671 0.00337 0.00010 0.09318 56 18 H 1S 0.16443 0.13487 -0.18090 0.15842 -0.06289 57 19 H 1S -0.16440 0.13490 -0.18089 -0.15856 -0.06252 11 12 13 14 15 O O O O O Eigenvalues -- -0.64087 -0.61989 -0.60120 -0.55496 -0.55254 1 1 C 1S 0.09118 -0.03621 -0.20625 -0.06035 -0.03517 2 1PX -0.15950 -0.11665 0.15309 -0.21484 -0.01653 3 1PY -0.08589 0.24198 0.08103 -0.06334 -0.00535 4 1PZ -0.04432 -0.09968 0.06037 0.19797 -0.06032 5 2 C 1S 0.09118 -0.03617 0.20624 -0.06029 0.03535 6 1PX -0.15954 -0.11667 -0.15308 -0.21484 0.01706 7 1PY 0.08588 -0.24196 0.08109 0.06326 -0.00570 8 1PZ -0.04432 -0.09976 -0.06031 0.19820 0.05972 9 3 C 1S 0.01671 0.07895 -0.18145 -0.00931 0.01525 10 1PX -0.04766 0.24749 0.02731 0.03369 -0.01261 11 1PY 0.28503 0.10196 -0.21386 -0.04474 -0.11426 12 1PZ -0.00991 0.10540 0.01295 0.17777 0.01091 13 4 C 1S 0.03379 -0.02857 0.19132 0.01653 0.00961 14 1PX 0.29621 -0.09766 0.13512 -0.17981 -0.05583 15 1PY 0.14650 0.28810 0.08704 -0.01957 -0.00544 16 1PZ 0.15057 -0.05449 0.06543 0.03369 -0.02090 17 5 C 1S 0.03379 -0.02861 -0.19131 0.01651 -0.00967 18 1PX 0.29621 -0.09767 -0.13513 -0.17967 0.05628 19 1PY -0.14648 -0.28808 0.08711 0.01953 -0.00568 20 1PZ 0.15054 -0.05455 -0.06541 0.03373 0.02077 21 6 C 1S 0.01672 0.07899 0.18145 -0.00935 -0.01523 22 1PX -0.04763 0.24748 -0.02735 0.03372 0.01269 23 1PY -0.28502 -0.10196 -0.21383 0.04448 -0.11436 24 1PZ 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1S 0.00000 0.82430 38 14 H 1S 0.00000 0.00000 0.82430 39 15 S 1S 0.00000 0.00000 0.00000 1.80175 40 1PX 0.00000 0.00000 0.00000 0.00000 0.81608 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.75529 42 1PZ 0.00000 0.80753 43 1D 0 0.00000 0.00000 0.10732 44 1D+1 0.00000 0.00000 0.00000 0.20229 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.05505 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.06773 47 1D-2 0.00000 0.04652 48 16 O 1S 0.00000 0.00000 1.87481 49 1PX 0.00000 0.00000 0.00000 1.66809 50 1PY 0.00000 0.00000 0.00000 0.00000 1.63619 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.46484 52 17 O 1S 0.00000 1.87419 53 1PX 0.00000 0.00000 1.51513 54 1PY 0.00000 0.00000 0.00000 1.64442 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.63915 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 0.83412 57 19 H 1S 0.00000 0.83411 Gross orbital populations: 1 1 1 C 1S 1.08973 2 1PX 0.94267 3 1PY 0.95304 4 1PZ 0.96326 5 2 C 1S 1.08973 6 1PX 0.94270 7 1PY 0.95307 8 1PZ 0.96339 9 3 C 1S 1.11068 10 1PX 0.98470 11 1PY 1.07191 12 1PZ 1.00484 13 4 C 1S 1.10810 14 1PX 1.03477 15 1PY 0.99098 16 1PZ 0.99169 17 5 C 1S 1.10810 18 1PX 1.03477 19 1PY 0.99097 20 1PZ 0.99165 21 6 C 1S 1.11069 22 1PX 0.98471 23 1PY 1.07193 24 1PZ 1.00487 25 7 C 1S 1.13337 26 1PX 1.05875 27 1PY 1.13174 28 1PZ 1.08885 29 8 C 1S 1.13338 30 1PX 1.05870 31 1PY 1.13171 32 1PZ 1.08879 33 9 H 1S 0.84452 34 10 H 1S 0.84977 35 11 H 1S 0.84978 36 12 H 1S 0.84451 37 13 H 1S 0.82430 38 14 H 1S 0.82430 39 15 S 1S 1.80175 40 1PX 0.81608 41 1PY 0.75529 42 1PZ 0.80753 43 1D 0 0.10732 44 1D+1 0.20229 45 1D-1 0.05505 46 1D+2 0.06773 47 1D-2 0.04652 48 16 O 1S 1.87481 49 1PX 1.66809 50 1PY 1.63619 51 1PZ 1.46484 52 17 O 1S 1.87419 53 1PX 1.51513 54 1PY 1.64442 55 1PZ 1.63915 56 18 H 1S 0.83412 57 19 H 1S 0.83411 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948697 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948889 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172141 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125534 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125491 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172194 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 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 C 4.412715 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412584 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844520 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849772 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849775 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844510 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.824298 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824295 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.659544 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.643926 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.672885 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834123 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.834106 Mulliken charges: 1 1 C 0.051303 2 C 0.051111 3 C -0.172141 4 C -0.125534 5 C -0.125491 6 C -0.172194 7 C -0.412715 8 C -0.412584 9 H 0.155480 10 H 0.150228 11 H 0.150225 12 H 0.155490 13 H 0.175702 14 H 0.175705 15 S 1.340456 16 O -0.643926 17 O -0.672885 18 H 0.165877 19 H 0.165894 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051303 2 C 0.051111 3 C -0.016660 4 C 0.024694 5 C 0.024734 6 C -0.016704 7 C -0.071120 8 C -0.071002 15 S 1.340456 16 O -0.643926 17 O -0.672885 APT charges: 1 1 C -0.081725 2 C -0.082332 3 C -0.166367 4 C -0.161683 5 C -0.161472 6 C -0.166519 7 C -0.264847 8 C -0.264392 9 H 0.178995 10 H 0.190470 11 H 0.190457 12 H 0.179013 13 H 0.123264 14 H 0.123242 15 S 1.671564 16 O -0.792378 17 O -0.955905 18 H 0.220270 19 H 0.220282 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.081725 2 C -0.082332 3 C 0.012628 4 C 0.028787 5 C 0.028985 6 C 0.012494 7 C 0.078699 8 C 0.079120 15 S 1.671564 16 O -0.792378 17 O -0.955905 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2219 Y= 0.0021 Z= -1.9533 Tot= 3.7677 N-N= 3.377135769208D+02 E-N=-6.035260375582D+02 KE=-3.434130328180D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179093 -0.911284 2 O -1.109519 -1.101007 3 O -1.091787 -0.871283 4 O -1.031676 -1.024896 5 O -0.997329 -1.002864 6 O -0.910145 -0.910251 7 O -0.858972 -0.859476 8 O -0.782178 -0.777059 9 O -0.736732 -0.735603 10 O -0.731250 -0.607868 11 O -0.640869 -0.624416 12 O -0.619889 -0.575839 13 O -0.601197 -0.606868 14 O -0.554960 -0.472079 15 O -0.552545 -0.403009 16 O -0.541594 -0.426803 17 O -0.537174 -0.519996 18 O -0.532715 -0.426760 19 O -0.521921 -0.533826 20 O -0.512251 -0.481292 21 O -0.481912 -0.442139 22 O -0.466791 -0.448290 23 O -0.443617 -0.438847 24 O -0.435140 -0.269253 25 O -0.431657 -0.268675 26 O -0.415215 -0.381813 27 O -0.398901 -0.404879 28 O -0.329464 -0.310404 29 O -0.329411 -0.333871 30 V -0.054839 -0.293504 31 V -0.015582 -0.176844 32 V 0.016251 -0.263523 33 V 0.027786 -0.230576 34 V 0.046747 -0.097466 35 V 0.082055 -0.238586 36 V 0.102044 -0.037335 37 V 0.130768 -0.214237 38 V 0.134067 -0.206934 39 V 0.148559 -0.229273 40 V 0.159657 -0.196000 41 V 0.169937 -0.217928 42 V 0.175801 -0.197583 43 V 0.183568 -0.207583 44 V 0.196614 -0.235344 45 V 0.197518 -0.222739 46 V 0.201911 -0.240599 47 V 0.204242 -0.244159 48 V 0.208172 -0.268414 49 V 0.213880 -0.230423 50 V 0.215102 -0.230318 51 V 0.215319 -0.232413 52 V 0.220598 -0.224926 53 V 0.289538 -0.077385 54 V 0.292942 -0.123734 55 V 0.301230 -0.085601 56 V 0.302114 -0.106764 57 V 0.337423 -0.036236 Total kinetic energy from orbitals=-3.434130328180D+01 Exact polarizability: 160.790 -0.015 107.370 19.752 0.005 61.761 Approx polarizability: 131.076 -0.005 83.336 27.277 -0.003 56.603 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -486.7868 -1.6170 -1.5419 -0.0457 -0.0180 0.7560 Low frequencies --- 1.9740 73.6383 77.7559 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2049497 77.6617374 29.4670824 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -486.7868 73.6383 77.7559 Red. masses -- 5.9707 7.6307 6.2055 Frc consts -- 0.8336 0.0244 0.0221 IR Inten -- 10.2268 3.4685 1.5948 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 -0.04 -0.03 0.00 -0.11 0.03 -0.04 -0.06 2 6 -0.04 0.05 -0.04 -0.03 0.00 -0.11 -0.03 -0.04 0.06 3 6 0.02 0.01 0.03 -0.10 0.00 0.02 -0.11 -0.05 0.21 4 6 -0.01 0.02 0.01 -0.19 0.00 0.21 -0.07 -0.04 0.13 5 6 -0.01 -0.02 0.01 -0.19 0.00 0.21 0.07 -0.04 -0.13 6 6 0.02 -0.01 0.03 -0.10 0.00 0.02 0.11 -0.05 -0.21 7 6 0.23 -0.16 -0.24 -0.03 0.01 -0.15 0.05 -0.07 -0.05 8 6 0.23 0.16 -0.24 -0.03 -0.01 -0.15 -0.05 -0.07 0.05 9 1 0.02 0.02 0.02 -0.09 0.00 -0.01 -0.20 -0.05 0.39 10 1 0.01 -0.01 0.01 -0.26 0.00 0.35 -0.12 -0.04 0.24 11 1 0.01 0.01 0.01 -0.26 0.00 0.35 0.12 -0.04 -0.24 12 1 0.02 -0.02 0.02 -0.09 0.00 -0.01 0.20 -0.05 -0.39 13 1 -0.16 0.06 0.21 -0.01 0.03 -0.16 -0.04 -0.04 0.05 14 1 -0.16 -0.06 0.21 -0.01 -0.03 -0.16 0.04 -0.04 -0.05 15 16 -0.16 0.00 0.17 0.10 0.00 -0.04 0.00 0.03 0.00 16 8 0.02 0.00 0.08 0.40 0.00 -0.12 0.00 0.42 0.00 17 8 -0.04 0.00 -0.03 -0.02 0.00 0.25 0.00 -0.16 0.00 18 1 0.27 0.20 -0.38 -0.04 -0.01 -0.17 -0.10 -0.08 0.10 19 1 0.27 -0.20 -0.38 -0.04 0.01 -0.17 0.10 -0.08 -0.10 4 5 6 A A A Frequencies -- 97.9716 149.9422 165.3667 Red. masses -- 6.5284 10.1512 4.0957 Frc consts -- 0.0369 0.1345 0.0660 IR Inten -- 4.4881 4.9932 16.4795 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 -0.01 0.04 0.00 0.17 -0.03 0.02 0.05 2 6 -0.05 -0.10 0.01 0.04 0.00 0.17 0.03 0.02 -0.05 3 6 -0.15 -0.01 0.08 0.07 0.00 0.12 -0.03 0.00 0.11 4 6 -0.08 0.08 0.06 0.18 0.00 -0.10 -0.04 -0.01 0.10 5 6 0.08 0.08 -0.06 0.18 0.00 -0.10 0.04 -0.01 -0.10 6 6 0.15 -0.01 -0.08 0.07 0.00 0.12 0.03 0.00 -0.11 7 6 0.09 -0.18 0.04 0.08 0.00 0.04 -0.12 0.05 0.25 8 6 -0.09 -0.18 -0.04 0.08 0.00 0.04 0.12 0.05 -0.25 9 1 -0.28 -0.01 0.16 0.03 0.00 0.21 -0.08 0.00 0.23 10 1 -0.16 0.14 0.13 0.25 0.00 -0.25 -0.10 -0.02 0.25 11 1 0.16 0.14 -0.13 0.25 0.00 -0.25 0.10 -0.02 -0.25 12 1 0.28 -0.01 -0.16 0.03 0.00 0.21 0.08 0.00 -0.23 13 1 0.01 -0.22 0.10 0.17 0.00 -0.03 -0.11 -0.07 0.19 14 1 -0.01 -0.22 -0.10 0.17 0.00 -0.03 0.11 -0.07 -0.19 15 16 0.00 0.01 0.00 -0.21 0.00 -0.17 0.00 0.08 0.00 16 8 0.00 -0.12 0.00 0.17 0.00 -0.27 0.00 -0.15 0.00 17 8 0.00 0.45 0.00 -0.38 0.00 0.25 0.00 -0.11 0.00 18 1 -0.17 -0.18 -0.07 0.06 0.00 0.03 0.14 0.08 -0.40 19 1 0.17 -0.18 0.07 0.06 0.00 0.03 -0.14 0.08 0.40 7 8 9 A A A Frequencies -- 227.6320 241.4424 287.6709 Red. masses -- 5.2896 13.2223 3.8462 Frc consts -- 0.1615 0.4541 0.1875 IR Inten -- 5.2480 83.8546 24.9262 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.01 0.15 0.04 -0.11 -0.03 0.03 0.01 0.01 2 6 -0.13 0.01 0.15 -0.04 -0.11 0.03 0.03 -0.01 0.01 3 6 -0.14 0.01 0.18 -0.06 -0.04 -0.04 -0.04 0.01 0.11 4 6 0.01 0.00 -0.15 -0.01 0.02 -0.06 0.03 0.00 -0.05 5 6 0.01 0.00 -0.15 0.01 0.02 0.06 0.03 0.00 -0.05 6 6 -0.14 -0.01 0.18 0.06 -0.04 0.04 -0.04 -0.01 0.11 7 6 -0.04 -0.05 -0.03 0.15 -0.15 -0.19 0.01 0.13 -0.18 8 6 -0.04 0.05 -0.03 -0.15 -0.15 0.19 0.01 -0.13 -0.18 9 1 -0.24 0.00 0.37 -0.09 -0.04 -0.10 -0.12 0.01 0.26 10 1 0.09 0.00 -0.32 0.01 0.07 -0.15 0.06 0.00 -0.11 11 1 0.09 0.00 -0.32 -0.01 0.07 0.15 0.06 0.00 -0.11 12 1 -0.24 0.00 0.38 0.09 -0.04 0.10 -0.12 -0.01 0.26 13 1 -0.02 -0.01 -0.03 -0.02 -0.05 0.03 0.15 0.28 -0.25 14 1 -0.02 0.01 -0.03 0.02 -0.05 -0.03 0.15 -0.28 -0.25 15 16 0.06 0.00 0.01 0.00 0.50 0.00 0.08 0.00 -0.02 16 8 0.20 0.00 -0.04 0.00 -0.28 0.00 -0.20 0.00 0.08 17 8 0.16 0.00 -0.19 0.00 -0.27 0.00 -0.01 0.00 0.17 18 1 -0.02 0.07 -0.11 -0.17 -0.17 0.30 -0.11 -0.11 -0.33 19 1 -0.02 -0.07 -0.11 0.17 -0.17 -0.30 -0.11 0.11 -0.33 10 11 12 A A A Frequencies -- 366.2198 410.2135 442.5088 Red. masses -- 3.6332 2.5421 2.6364 Frc consts -- 0.2871 0.2520 0.3042 IR Inten -- 43.4928 0.5062 0.9947 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.04 0.03 0.14 -0.06 -0.01 0.10 0.08 2 6 0.05 0.00 0.04 -0.03 0.14 0.06 0.01 0.10 -0.08 3 6 0.06 0.02 -0.03 0.03 0.02 0.08 0.08 0.01 -0.10 4 6 0.03 0.00 0.03 0.06 -0.08 -0.09 -0.07 -0.07 0.14 5 6 0.03 0.00 0.03 -0.06 -0.08 0.09 0.07 -0.07 -0.14 6 6 0.06 -0.02 -0.03 -0.03 0.02 -0.08 -0.08 0.01 0.10 7 6 -0.07 0.22 -0.04 0.11 -0.04 0.07 0.11 -0.03 -0.02 8 6 -0.07 -0.22 -0.04 -0.11 -0.04 -0.07 -0.11 -0.03 0.02 9 1 0.10 0.02 -0.13 0.12 0.02 0.15 0.20 0.01 -0.14 10 1 0.03 0.00 0.04 0.19 -0.14 -0.29 -0.22 -0.10 0.49 11 1 0.03 0.00 0.04 -0.19 -0.14 0.29 0.22 -0.10 -0.49 12 1 0.10 -0.02 -0.13 -0.12 0.02 -0.15 -0.20 0.01 0.14 13 1 0.05 0.46 -0.06 -0.06 -0.26 0.14 0.10 -0.13 -0.04 14 1 0.05 -0.46 -0.06 0.06 -0.26 -0.14 -0.10 -0.13 0.04 15 16 -0.11 0.00 0.09 0.00 0.00 0.00 0.00 0.01 0.00 16 8 0.14 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.27 -0.21 -0.21 -0.35 -0.06 -0.18 -0.21 -0.03 -0.03 19 1 -0.27 0.21 -0.21 0.35 -0.06 0.18 0.21 -0.03 0.03 13 14 15 A A A Frequencies -- 449.2695 486.3413 558.3649 Red. masses -- 2.9833 4.8322 6.7788 Frc consts -- 0.3548 0.6734 1.2452 IR Inten -- 47.1054 0.3611 1.1517 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.01 0.23 -0.18 -0.02 -0.09 0.16 -0.02 0.05 2 6 -0.10 0.01 0.23 0.18 -0.02 0.09 0.16 0.02 0.05 3 6 0.05 0.03 -0.11 0.16 0.11 0.05 -0.05 0.35 -0.01 4 6 -0.04 0.00 0.03 0.14 0.13 0.10 -0.25 0.02 -0.12 5 6 -0.04 0.00 0.03 -0.14 0.13 -0.10 -0.25 -0.02 -0.12 6 6 0.05 -0.03 -0.11 -0.16 0.11 -0.05 -0.05 -0.35 -0.01 7 6 0.00 -0.03 -0.04 -0.12 -0.17 -0.06 0.14 0.05 0.08 8 6 0.00 0.03 -0.04 0.12 -0.17 0.06 0.14 -0.05 0.08 9 1 0.24 0.03 -0.49 0.08 0.10 -0.02 -0.06 0.33 0.03 10 1 0.01 -0.01 -0.06 0.17 -0.02 0.19 -0.14 -0.20 -0.05 11 1 0.01 0.01 -0.06 -0.17 -0.02 -0.19 -0.14 0.20 -0.05 12 1 0.24 -0.03 -0.49 -0.08 0.10 0.02 -0.06 -0.33 0.03 13 1 0.02 0.09 -0.01 -0.28 -0.35 0.03 0.15 0.06 0.08 14 1 0.02 -0.09 -0.01 0.28 -0.35 -0.03 0.15 -0.06 0.08 15 16 0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 17 8 0.02 0.00 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 18 1 0.05 0.09 -0.30 -0.09 -0.19 0.00 0.12 -0.06 0.10 19 1 0.05 -0.09 -0.30 0.09 -0.19 0.00 0.12 0.06 0.10 16 17 18 A A A Frequencies -- 708.2480 729.4401 741.3263 Red. masses -- 3.1355 1.1333 1.0747 Frc consts -- 0.9267 0.3553 0.3480 IR Inten -- 0.0286 3.3446 0.0049 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.03 0.26 0.00 0.00 -0.01 -0.01 0.00 0.02 2 6 0.12 0.03 -0.26 0.00 0.00 -0.01 0.01 0.00 -0.02 3 6 0.00 0.02 0.04 0.02 0.01 -0.02 -0.01 0.00 -0.01 4 6 0.04 0.00 -0.06 0.01 0.00 -0.01 -0.02 -0.01 0.00 5 6 -0.04 0.00 0.06 0.01 0.00 -0.01 0.02 -0.01 0.00 6 6 0.00 0.02 -0.04 0.02 -0.01 -0.02 0.01 0.00 0.01 7 6 0.02 -0.04 -0.03 -0.02 0.02 0.05 -0.02 0.01 0.04 8 6 -0.02 -0.04 0.03 -0.02 -0.02 0.05 0.02 0.01 -0.04 9 1 -0.20 0.01 0.53 -0.09 0.00 0.22 0.02 0.00 -0.06 10 1 0.06 -0.03 -0.07 -0.09 0.00 0.21 -0.02 0.01 -0.01 11 1 -0.06 -0.03 0.07 -0.09 0.00 0.21 0.02 0.01 0.00 12 1 0.20 0.01 -0.53 -0.09 0.00 0.22 -0.02 0.00 0.06 13 1 0.16 0.06 -0.12 -0.28 0.15 0.32 -0.28 0.17 0.34 14 1 -0.16 0.06 0.12 -0.27 -0.15 0.31 0.28 0.17 -0.34 15 16 0.00 0.00 0.00 0.02 0.00 -0.02 0.00 -0.01 0.00 16 8 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.02 -0.06 0.17 0.18 0.10 -0.38 -0.23 -0.13 0.45 19 1 -0.02 -0.06 -0.17 0.19 -0.10 -0.38 0.22 -0.13 -0.45 19 20 21 A A A Frequencies -- 813.0156 820.6291 859.5197 Red. masses -- 1.2593 5.6164 2.7379 Frc consts -- 0.4904 2.2284 1.1917 IR Inten -- 73.9872 2.3842 6.3427 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.11 -0.01 0.05 -0.03 -0.13 -0.05 2 6 0.02 0.00 -0.05 -0.11 -0.01 -0.05 -0.03 0.13 -0.05 3 6 -0.03 0.00 0.06 0.06 -0.22 0.03 0.09 0.14 0.05 4 6 -0.02 0.00 0.05 0.27 0.16 0.13 0.05 0.03 0.03 5 6 -0.02 0.00 0.05 -0.27 0.16 -0.13 0.05 -0.03 0.03 6 6 -0.03 0.00 0.06 -0.06 -0.22 -0.03 0.09 -0.14 0.05 7 6 0.00 0.03 0.02 0.14 0.05 0.08 -0.10 -0.10 -0.03 8 6 0.00 -0.03 0.02 -0.14 0.05 -0.08 -0.10 0.10 -0.03 9 1 0.12 0.00 -0.26 -0.06 -0.20 -0.09 0.20 0.14 0.09 10 1 0.24 0.00 -0.49 0.29 0.05 0.14 0.14 -0.10 0.00 11 1 0.24 0.00 -0.49 -0.29 0.05 -0.14 0.14 0.10 0.00 12 1 0.12 0.00 -0.26 0.06 -0.20 0.09 0.20 -0.14 0.09 13 1 -0.20 0.04 0.20 0.22 0.25 0.07 -0.13 0.14 0.07 14 1 -0.20 -0.04 0.20 -0.22 0.25 -0.07 -0.13 -0.14 0.07 15 16 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 16 8 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 18 1 0.13 0.02 -0.11 -0.06 0.03 0.09 -0.53 0.03 0.04 19 1 0.13 -0.02 -0.11 0.06 0.03 -0.09 -0.53 -0.03 0.04 22 23 24 A A A Frequencies -- 894.3098 944.5301 955.8831 Red. masses -- 1.4650 1.5137 1.6194 Frc consts -- 0.6903 0.7957 0.8718 IR Inten -- 1.1305 5.6580 7.1913 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.06 0.02 -0.01 -0.01 0.04 -0.02 -0.05 2 6 0.03 0.00 -0.06 0.02 0.01 -0.01 -0.04 -0.02 0.05 3 6 -0.03 0.03 0.10 -0.02 -0.06 -0.05 0.04 0.09 0.00 4 6 -0.03 -0.01 0.06 -0.04 -0.02 0.02 0.02 -0.02 -0.03 5 6 0.03 -0.01 -0.06 -0.04 0.02 0.02 -0.02 -0.02 0.03 6 6 0.03 0.03 -0.10 -0.02 0.06 -0.05 -0.04 0.09 0.00 7 6 0.01 -0.03 0.01 0.05 -0.07 0.07 0.04 -0.07 0.07 8 6 -0.01 -0.03 -0.01 0.05 0.07 0.07 -0.04 -0.07 -0.07 9 1 0.27 0.03 -0.48 -0.13 -0.06 0.15 0.05 0.08 0.11 10 1 0.16 -0.03 -0.31 0.04 0.04 -0.22 -0.03 -0.14 0.20 11 1 -0.16 -0.03 0.31 0.04 -0.04 -0.22 0.02 -0.14 -0.20 12 1 -0.27 0.03 0.48 -0.13 0.06 0.15 -0.05 0.08 -0.12 13 1 0.14 0.08 -0.08 0.30 0.39 -0.01 0.30 0.39 -0.01 14 1 -0.14 0.08 0.08 0.30 -0.39 -0.01 -0.30 0.39 0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 18 1 0.11 -0.02 0.06 -0.31 0.05 -0.20 0.33 -0.06 0.21 19 1 -0.11 -0.02 -0.06 -0.31 -0.05 -0.20 -0.33 -0.06 -0.21 25 26 27 A A A Frequencies -- 956.6641 976.2011 985.6468 Red. masses -- 1.6690 2.9035 1.6946 Frc consts -- 0.9000 1.6303 0.9700 IR Inten -- 21.3514 194.9026 0.0189 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.03 -0.02 -0.05 -0.01 0.00 0.03 2 6 -0.01 0.00 0.01 0.03 0.02 -0.05 0.01 0.00 -0.03 3 6 0.06 0.04 -0.08 -0.04 0.00 0.07 -0.05 -0.01 0.08 4 6 -0.02 0.01 0.07 0.02 -0.01 -0.04 0.06 0.00 -0.13 5 6 -0.02 -0.01 0.07 0.02 0.01 -0.04 -0.06 0.00 0.13 6 6 0.06 -0.04 -0.08 -0.04 0.00 0.07 0.05 -0.01 -0.08 7 6 -0.04 0.00 -0.02 -0.03 -0.05 0.06 -0.01 0.01 -0.01 8 6 -0.04 0.00 -0.02 -0.03 0.05 0.05 0.01 0.01 0.01 9 1 -0.17 0.03 0.43 0.19 0.01 -0.31 0.15 -0.01 -0.33 10 1 0.19 -0.03 -0.32 -0.08 -0.01 0.17 -0.26 0.03 0.51 11 1 0.19 0.03 -0.32 -0.08 0.01 0.17 0.26 0.03 -0.51 12 1 -0.17 -0.03 0.43 0.19 -0.01 -0.30 -0.15 -0.01 0.33 13 1 0.04 -0.21 -0.16 0.25 0.06 -0.17 -0.02 -0.07 -0.03 14 1 0.03 0.22 -0.16 0.25 -0.06 -0.17 0.02 -0.07 0.03 15 16 0.01 0.00 -0.01 0.05 0.00 -0.04 0.00 0.00 0.00 16 8 0.03 0.00 0.09 0.07 0.00 0.20 0.00 0.00 0.00 17 8 -0.07 0.00 -0.04 -0.19 0.00 -0.09 0.00 0.00 0.00 18 1 0.18 0.05 -0.07 0.02 0.15 -0.39 -0.06 0.00 -0.02 19 1 0.18 -0.05 -0.08 0.02 -0.15 -0.39 0.06 0.00 0.02 28 29 30 A A A Frequencies -- 1025.1324 1049.1256 1103.5087 Red. masses -- 1.7313 1.1966 1.8018 Frc consts -- 1.0720 0.7760 1.2927 IR Inten -- 38.3686 2.1932 3.3075 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 0.00 0.00 -0.03 -0.01 0.04 -0.01 2 6 -0.01 0.00 0.03 0.00 0.00 0.03 -0.01 -0.04 -0.01 3 6 -0.01 -0.03 -0.02 0.00 -0.01 -0.01 -0.02 0.06 -0.01 4 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.08 0.15 0.03 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.08 -0.15 0.03 6 6 -0.01 0.03 -0.02 0.00 -0.01 0.01 -0.02 -0.06 -0.01 7 6 0.07 0.02 -0.04 -0.06 0.02 0.06 0.00 -0.01 0.01 8 6 0.07 -0.02 -0.04 0.06 0.02 -0.06 0.00 0.01 0.01 9 1 -0.09 -0.03 0.05 -0.03 -0.01 0.01 -0.53 0.06 -0.27 10 1 -0.02 0.05 -0.03 -0.01 0.03 -0.02 -0.02 0.31 -0.01 11 1 -0.02 -0.05 -0.03 0.01 0.03 0.02 -0.02 -0.31 -0.01 12 1 -0.09 0.03 0.05 0.03 -0.01 -0.01 -0.53 -0.06 -0.27 13 1 -0.30 0.19 0.35 0.32 -0.22 -0.38 0.05 0.03 -0.02 14 1 -0.30 -0.19 0.35 -0.32 -0.22 0.38 0.05 -0.03 -0.02 15 16 0.06 0.00 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.03 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.11 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.25 -0.14 0.35 -0.29 -0.11 0.31 -0.04 0.01 -0.03 19 1 -0.25 0.15 0.36 0.29 -0.11 -0.31 -0.04 -0.01 -0.03 31 32 33 A A A Frequencies -- 1165.0156 1193.3596 1223.1926 Red. masses -- 1.3488 1.0583 17.7496 Frc consts -- 1.0786 0.8880 15.6469 IR Inten -- 11.2428 1.5613 220.8486 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 -0.03 0.02 -0.04 0.01 0.00 0.00 0.01 2 6 0.04 0.07 0.03 0.02 0.04 0.01 0.00 0.00 0.01 3 6 0.00 -0.07 0.00 -0.02 0.01 -0.01 0.00 0.01 0.00 4 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.00 -0.07 0.00 -0.02 -0.01 -0.01 0.00 -0.01 0.00 7 6 -0.01 -0.05 0.01 -0.01 0.00 0.00 -0.02 -0.01 -0.01 8 6 0.01 -0.05 -0.01 -0.01 0.00 0.00 -0.02 0.01 -0.01 9 1 0.30 -0.06 0.15 0.26 0.02 0.13 0.00 0.01 0.02 10 1 -0.24 0.51 -0.11 -0.26 0.57 -0.13 -0.01 0.02 0.01 11 1 0.24 0.51 0.11 -0.26 -0.57 -0.13 -0.01 -0.02 0.01 12 1 -0.30 -0.06 -0.15 0.26 -0.02 0.13 0.00 -0.01 0.02 13 1 0.03 0.05 -0.01 -0.01 -0.04 -0.01 0.13 -0.13 -0.19 14 1 -0.03 0.05 0.01 -0.01 0.04 -0.01 0.13 0.13 -0.19 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.32 0.00 0.38 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 -0.54 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 0.00 -0.20 18 1 0.17 -0.03 0.06 0.03 0.00 0.00 0.05 0.02 -0.02 19 1 -0.17 -0.03 -0.06 0.03 0.00 0.00 0.05 -0.02 -0.02 34 35 36 A A A Frequencies -- 1268.8100 1304.7066 1314.1171 Red. masses -- 1.3218 1.1456 1.1768 Frc consts -- 1.2537 1.1490 1.1974 IR Inten -- 0.0138 13.4143 56.0408 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 -0.03 0.02 0.05 0.00 -0.06 0.01 -0.03 2 6 0.05 0.08 0.03 -0.02 0.05 0.00 -0.06 -0.01 -0.03 3 6 0.01 -0.03 0.00 -0.04 -0.03 -0.02 -0.01 0.02 0.00 4 6 0.00 -0.03 0.00 0.00 0.02 0.00 0.01 0.05 0.01 5 6 0.00 -0.03 0.00 0.00 0.02 0.00 0.01 -0.05 0.01 6 6 -0.01 -0.03 0.00 0.04 -0.03 0.02 -0.01 -0.02 0.00 7 6 0.00 -0.03 0.01 0.01 0.00 0.01 -0.02 -0.01 0.00 8 6 0.00 -0.03 -0.01 -0.01 0.00 -0.01 -0.02 0.01 0.00 9 1 -0.61 -0.04 -0.29 0.00 -0.02 0.00 0.18 0.02 0.09 10 1 -0.05 0.07 -0.02 0.10 -0.20 0.05 0.05 -0.03 0.02 11 1 0.05 0.07 0.02 -0.10 -0.20 -0.05 0.05 0.03 0.02 12 1 0.61 -0.04 0.29 0.00 -0.02 0.00 0.18 -0.02 0.09 13 1 0.05 0.12 0.00 -0.15 -0.39 -0.02 0.19 0.45 0.00 14 1 -0.05 0.12 0.00 0.15 -0.39 0.02 0.19 -0.45 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.07 -0.01 0.00 0.43 -0.01 0.28 0.38 -0.01 0.26 19 1 -0.07 -0.01 0.00 -0.43 -0.01 -0.28 0.38 0.01 0.26 37 38 39 A A A Frequencies -- 1354.7689 1381.9425 1449.3098 Red. masses -- 2.0053 1.9508 6.6474 Frc consts -- 2.1686 2.1951 8.2267 IR Inten -- 0.1100 1.9052 28.9111 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 -0.04 -0.05 0.07 -0.02 -0.17 0.36 -0.08 2 6 0.06 0.08 0.04 -0.05 -0.07 -0.02 -0.17 -0.36 -0.08 3 6 -0.10 -0.08 -0.05 -0.06 0.00 -0.03 0.19 0.11 0.10 4 6 -0.04 0.07 -0.02 0.02 0.15 0.01 -0.03 -0.17 -0.02 5 6 0.04 0.07 0.02 0.02 -0.15 0.01 -0.03 0.17 -0.02 6 6 0.10 -0.08 0.05 -0.06 0.00 -0.03 0.19 -0.11 0.10 7 6 -0.06 -0.06 -0.01 0.07 0.04 0.03 0.04 -0.02 0.02 8 6 0.06 -0.06 0.01 0.07 -0.04 0.03 0.04 0.02 0.02 9 1 0.19 -0.05 0.09 0.47 0.02 0.23 0.02 0.04 0.00 10 1 0.20 -0.45 0.10 0.13 -0.14 0.06 -0.22 0.31 -0.11 11 1 -0.20 -0.45 -0.10 0.13 0.14 0.06 -0.22 -0.31 -0.11 12 1 -0.19 -0.05 -0.09 0.47 -0.02 0.23 0.02 -0.04 0.00 13 1 0.10 0.31 -0.02 -0.01 -0.21 -0.01 0.02 0.07 0.02 14 1 -0.10 0.31 0.02 -0.01 0.21 -0.01 0.02 -0.07 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.17 -0.04 -0.14 -0.26 -0.04 -0.17 -0.26 -0.03 -0.10 19 1 0.17 -0.04 0.14 -0.26 0.04 -0.17 -0.26 0.03 -0.10 40 41 42 A A A Frequencies -- 1532.4105 1640.6496 1652.0023 Red. masses -- 7.0146 9.5787 9.8627 Frc consts -- 9.7052 15.1910 15.8588 IR Inten -- 73.3869 3.5687 2.3325 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.26 0.09 0.43 0.17 0.16 -0.14 -0.06 -0.05 2 6 0.28 -0.26 0.09 -0.43 0.17 -0.16 -0.14 0.06 -0.05 3 6 -0.16 0.05 -0.07 0.00 0.05 -0.01 -0.29 0.21 -0.14 4 6 0.08 -0.02 0.04 0.09 -0.05 0.04 0.28 -0.32 0.14 5 6 0.08 0.02 0.04 -0.08 -0.05 -0.04 0.28 0.32 0.14 6 6 -0.16 -0.05 -0.07 0.00 0.05 0.01 -0.29 -0.21 -0.14 7 6 -0.17 -0.19 -0.11 -0.31 -0.19 -0.11 0.13 0.07 0.05 8 6 -0.17 0.19 -0.11 0.31 -0.19 0.11 0.13 -0.07 0.05 9 1 0.24 0.04 0.09 -0.09 0.03 -0.03 -0.04 0.18 -0.01 10 1 0.10 -0.08 0.04 0.00 0.12 0.01 0.19 -0.04 0.10 11 1 0.10 0.08 0.04 0.00 0.12 -0.01 0.19 0.04 0.10 12 1 0.24 -0.04 0.09 0.09 0.03 0.03 -0.04 -0.18 -0.01 13 1 -0.24 0.21 0.14 -0.18 0.11 -0.07 0.08 -0.04 0.04 14 1 -0.24 -0.21 0.14 0.18 0.11 0.07 0.08 0.04 0.04 15 16 -0.02 0.00 0.02 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.09 0.12 0.06 -0.06 -0.17 -0.06 -0.01 -0.06 -0.03 19 1 -0.09 -0.12 0.06 0.06 -0.17 0.06 -0.01 0.06 -0.03 43 44 45 A A A Frequencies -- 1729.2794 2698.7245 2702.1253 Red. masses -- 9.5878 1.0940 1.0953 Frc consts -- 16.8926 4.6943 4.7117 IR Inten -- 0.4879 17.2480 90.0431 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 -0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.33 0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.37 -0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 -0.02 -0.01 -0.03 0.04 -0.04 -0.03 0.04 -0.04 8 6 0.02 -0.02 0.01 0.03 0.04 0.04 -0.03 -0.04 -0.04 9 1 -0.08 -0.17 -0.03 0.00 0.03 0.00 0.00 -0.02 0.00 10 1 -0.03 -0.27 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 11 1 0.03 -0.27 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 12 1 0.08 -0.17 0.03 0.00 0.03 0.00 0.00 0.03 0.00 13 1 -0.01 0.00 0.02 0.39 -0.15 0.42 0.38 -0.14 0.42 14 1 0.01 0.00 -0.02 -0.39 -0.15 -0.43 0.38 0.14 0.41 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.02 0.00 0.07 -0.36 -0.07 -0.07 0.38 0.07 19 1 0.01 -0.02 0.00 -0.07 -0.36 0.06 -0.07 -0.38 0.07 46 47 48 A A A Frequencies -- 2744.0353 2748.4197 2753.7108 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7575 4.7877 IR Inten -- 43.4666 53.1607 58.9593 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 4 6 0.03 0.02 0.02 0.03 0.01 0.01 -0.03 -0.02 -0.01 5 6 -0.03 0.02 -0.02 0.03 -0.01 0.01 0.03 -0.02 0.01 6 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 9 1 -0.01 0.46 0.00 -0.01 0.57 0.00 -0.01 0.51 0.00 10 1 -0.42 -0.24 -0.21 -0.33 -0.19 -0.16 0.36 0.20 0.17 11 1 0.42 -0.24 0.21 -0.33 0.19 -0.16 -0.36 0.20 -0.17 12 1 0.01 0.46 0.00 -0.01 -0.57 0.00 0.01 0.51 0.00 13 1 -0.02 0.01 -0.02 0.03 -0.01 0.03 -0.08 0.04 -0.09 14 1 0.02 0.01 0.02 0.03 0.01 0.03 0.08 0.04 0.09 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 -0.03 -0.01 0.02 -0.16 -0.04 19 1 0.00 0.01 0.00 0.00 0.03 -0.01 -0.02 -0.16 0.04 49 50 51 A A A Frequencies -- 2761.0143 2761.6557 2770.5869 Red. masses -- 1.0554 1.0757 1.0577 Frc consts -- 4.7403 4.8336 4.7838 IR Inten -- 421.0659 249.3685 21.1458 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 4 6 0.01 0.01 0.00 -0.04 -0.02 -0.02 -0.01 -0.01 -0.01 5 6 -0.01 0.01 0.00 -0.04 0.02 -0.02 -0.01 0.01 -0.01 6 6 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 7 6 0.02 0.03 0.01 -0.01 -0.01 -0.01 0.02 0.03 0.01 8 6 -0.02 0.03 -0.01 -0.01 0.01 -0.01 0.02 -0.03 0.01 9 1 0.00 -0.15 0.00 -0.01 0.36 0.00 0.00 0.20 0.00 10 1 -0.10 -0.06 -0.05 0.43 0.25 0.21 0.16 0.09 0.08 11 1 0.10 -0.06 0.05 0.43 -0.25 0.21 0.16 -0.09 0.08 12 1 0.00 -0.15 0.00 -0.01 -0.35 0.00 0.00 -0.20 0.00 13 1 -0.23 0.11 -0.26 0.11 -0.05 0.12 -0.23 0.11 -0.26 14 1 0.23 0.11 0.26 0.11 0.05 0.12 -0.23 -0.11 -0.26 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.07 -0.56 -0.12 0.03 -0.22 -0.05 -0.06 0.52 0.12 19 1 -0.07 -0.55 0.12 0.03 0.23 -0.05 -0.06 -0.52 0.12 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 899.969712574.009272756.80101 X 0.99977 0.00000 0.02126 Y 0.00000 1.00000 0.00004 Z -0.02126 -0.00004 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09624 0.03365 0.03142 Rotational constants (GHZ): 2.00534 0.70114 0.65465 1 imaginary frequencies ignored. Zero-point vibrational energy 345405.9 (Joules/Mol) 82.55399 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.95 111.87 140.96 215.73 237.93 (Kelvin) 327.51 347.38 413.89 526.91 590.21 636.67 646.40 699.74 803.36 1019.01 1049.50 1066.60 1169.75 1180.70 1236.66 1286.71 1358.97 1375.30 1376.42 1404.53 1418.12 1474.93 1509.46 1587.70 1676.20 1716.98 1759.90 1825.53 1877.18 1890.72 1949.21 1988.30 2085.23 2204.79 2360.53 2376.86 2488.04 3882.86 3887.75 3948.05 3954.36 3961.97 3972.48 3973.40 3986.25 Zero-point correction= 0.131558 (Hartree/Particle) Thermal correction to Energy= 0.141999 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095061 Sum of electronic and zero-point Energies= 0.135560 Sum of electronic and thermal Energies= 0.146000 Sum of electronic and thermal Enthalpies= 0.146944 Sum of electronic and thermal Free Energies= 0.099062 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.105 38.333 100.777 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.371 29.276 Vibration 1 0.599 1.966 4.054 Vibration 2 0.599 1.964 3.947 Vibration 3 0.603 1.951 3.494 Vibration 4 0.618 1.903 2.673 Vibration 5 0.624 1.885 2.488 Vibration 6 0.651 1.799 1.898 Vibration 7 0.658 1.777 1.792 Vibration 8 0.685 1.697 1.488 Vibration 9 0.739 1.542 1.096 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.377 0.819 Vibration 12 0.808 1.363 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.188494D-43 -43.724702 -100.679848 Total V=0 0.613365D+17 16.787719 38.655152 Vib (Bot) 0.243397D-57 -57.613685 -132.660412 Vib (Bot) 1 0.279934D+01 0.447056 1.029384 Vib (Bot) 2 0.264950D+01 0.423164 0.974370 Vib (Bot) 3 0.209558D+01 0.321304 0.739831 Vib (Bot) 4 0.135234D+01 0.131085 0.301834 Vib (Bot) 5 0.122048D+01 0.086531 0.199245 Vib (Bot) 6 0.866141D+00 -0.062411 -0.143707 Vib (Bot) 7 0.811588D+00 -0.090665 -0.208763 Vib (Bot) 8 0.665606D+00 -0.176783 -0.407058 Vib (Bot) 9 0.498409D+00 -0.302414 -0.696334 Vib (Bot) 10 0.431224D+00 -0.365297 -0.841127 Vib (Bot) 11 0.389880D+00 -0.409069 -0.941915 Vib (Bot) 12 0.381929D+00 -0.418018 -0.962521 Vib (Bot) 13 0.342012D+00 -0.465959 -1.072910 Vib (Bot) 14 0.278796D+00 -0.554714 -1.277275 Vib (V=0) 0.792021D+03 2.898737 6.674588 Vib (V=0) 1 0.334364D+01 0.524220 1.207061 Vib (V=0) 2 0.319626D+01 0.504643 1.161983 Vib (V=0) 3 0.265440D+01 0.423967 0.976220 Vib (V=0) 4 0.194181D+01 0.288207 0.663620 Vib (V=0) 5 0.181893D+01 0.259816 0.598248 Vib (V=0) 6 0.150010D+01 0.176120 0.405532 Vib (V=0) 7 0.145324D+01 0.162339 0.373799 Vib (V=0) 8 0.133248D+01 0.124662 0.287046 Vib (V=0) 9 0.120598D+01 0.081341 0.187295 Vib (V=0) 10 0.116027D+01 0.064558 0.148651 Vib (V=0) 11 0.113404D+01 0.054628 0.125786 Vib (V=0) 12 0.112918D+01 0.052764 0.121493 Vib (V=0) 13 0.110578D+01 0.043670 0.100553 Vib (V=0) 14 0.107247D+01 0.030387 0.069969 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904624D+06 5.956468 13.715275 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014319 0.000006444 -0.000001248 2 6 0.000009386 -0.000018054 -0.000002813 3 6 -0.000001998 -0.000001380 -0.000001385 4 6 -0.000000463 -0.000001659 0.000002715 5 6 -0.000000360 0.000001019 0.000002635 6 6 -0.000000816 0.000002313 0.000000698 7 6 -0.000010913 -0.000000481 0.000002794 8 6 -0.000005396 0.000021566 -0.000007292 9 1 -0.000000416 -0.000000121 0.000001043 10 1 0.000000483 0.000000014 -0.000001352 11 1 0.000000826 0.000000150 -0.000001943 12 1 -0.000000325 0.000000133 0.000000049 13 1 0.000003591 0.000001309 -0.000000810 14 1 -0.000002159 -0.000002200 0.000002686 15 16 0.000003649 -0.000023431 -0.000000513 16 8 -0.000002206 0.000009841 0.000001912 17 8 -0.000002156 0.000003792 -0.000000655 18 1 -0.000001657 0.000000135 0.000003075 19 1 -0.000003390 0.000000610 0.000000404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023431 RMS 0.000006112 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014848 RMS 0.000002588 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 --- -0.04199 0.00526 0.00664 0.00669 0.00752 Eigenvalues --- 0.00852 0.01093 0.01480 0.01735 0.01964 Eigenvalues --- 0.02183 0.02273 0.02384 0.02408 0.02884 Eigenvalues --- 0.03022 0.03193 0.03767 0.04069 0.04336 Eigenvalues --- 0.04550 0.04989 0.04999 0.05699 0.10314 Eigenvalues --- 0.10930 0.11041 0.11052 0.12197 0.12765 Eigenvalues --- 0.14794 0.14944 0.16011 0.25635 0.25676 Eigenvalues --- 0.26054 0.26206 0.27066 0.27391 0.27709 Eigenvalues --- 0.27990 0.31689 0.35717 0.39205 0.42878 Eigenvalues --- 0.49759 0.52288 0.57017 0.60774 0.63732 Eigenvalues --- 0.70469 Eigenvectors required to have negative eigenvalues: R17 R14 D19 D9 D22 1 -0.56798 -0.56790 -0.24227 0.24222 -0.19988 D12 A31 A28 A22 R5 1 0.19983 0.12035 0.10383 0.10379 0.09793 Angle between quadratic step and forces= 55.02 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012277 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75872 -0.00001 0.00000 -0.00001 -0.00001 2.75870 R2 2.75392 0.00000 0.00000 -0.00002 -0.00002 2.75391 R3 2.59700 0.00001 0.00000 0.00003 0.00003 2.59703 R4 2.75389 0.00000 0.00000 0.00001 0.00001 2.75391 R5 2.59702 0.00001 0.00000 0.00001 0.00001 2.59703 R6 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R7 2.05959 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73630 0.00000 0.00000 0.00000 0.00000 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56041 0.00000 0.00000 0.00000 0.00000 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 2.05202 0.00000 0.00000 0.00001 0.00001 2.05203 R14 4.47520 0.00000 0.00000 -0.00036 -0.00036 4.47484 R15 2.04848 0.00000 0.00000 0.00000 0.00000 2.04847 R16 2.05205 0.00000 0.00000 -0.00002 -0.00002 2.05203 R17 4.47437 0.00001 0.00000 0.00047 0.00047 4.47484 R18 2.04848 0.00000 0.00000 -0.00001 -0.00001 2.04847 R19 2.69085 0.00000 0.00000 0.00000 0.00000 2.69085 R20 2.69421 0.00000 0.00000 0.00001 0.00001 2.69421 A1 2.05908 0.00000 0.00000 0.00002 0.00002 2.05910 A2 2.09120 0.00000 0.00000 -0.00005 -0.00005 2.09115 A3 2.11849 0.00000 0.00000 0.00002 0.00002 2.11851 A4 2.05912 0.00000 0.00000 -0.00003 -0.00003 2.05910 A5 2.09107 0.00000 0.00000 0.00007 0.00007 2.09115 A6 2.11857 0.00000 0.00000 -0.00005 -0.00005 2.11851 A7 2.11903 0.00000 0.00000 0.00001 0.00001 2.11904 A8 2.04453 0.00000 0.00000 -0.00001 -0.00001 2.04453 A9 2.11949 0.00000 0.00000 -0.00001 -0.00001 2.11949 A10 2.10477 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12273 0.00000 0.00000 0.00000 0.00000 2.12273 A12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 A13 2.10478 0.00000 0.00000 -0.00001 -0.00001 2.10477 A14 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 A15 2.12272 0.00000 0.00000 0.00001 0.00001 2.12273 A16 2.11904 0.00000 0.00000 0.00000 0.00000 2.11904 A17 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 A18 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A19 2.16699 0.00000 0.00000 -0.00010 -0.00010 2.16689 A20 1.59428 0.00000 0.00000 0.00012 0.00012 1.59440 A21 2.11516 0.00000 0.00000 0.00004 0.00004 2.11521 A22 1.44602 0.00000 0.00000 0.00013 0.00013 1.44614 A23 1.95090 0.00000 0.00000 0.00001 0.00001 1.95092 A24 1.97805 0.00000 0.00000 -0.00017 -0.00017 1.97789 A25 2.16686 0.00000 0.00000 0.00003 0.00003 2.16689 A26 1.59449 0.00000 0.00000 -0.00009 -0.00009 1.59440 A27 2.11519 0.00000 0.00000 0.00002 0.00002 2.11521 A28 1.44633 0.00000 0.00000 -0.00019 -0.00019 1.44614 A29 1.95088 0.00000 0.00000 0.00003 0.00003 1.95092 A30 1.97784 0.00000 0.00000 0.00005 0.00005 1.97789 A31 1.27900 0.00000 0.00000 0.00000 0.00000 1.27900 A32 1.98202 0.00000 0.00000 0.00040 0.00040 1.98242 A33 1.86949 0.00000 0.00000 -0.00008 -0.00008 1.86940 A34 1.98267 0.00000 0.00000 -0.00025 -0.00025 1.98242 A35 1.86945 0.00000 0.00000 -0.00005 -0.00005 1.86940 A36 2.24420 0.00000 0.00000 -0.00001 -0.00001 2.24419 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D2 -2.96248 0.00000 0.00000 0.00004 0.00004 -2.96244 D3 2.96249 0.00000 0.00000 -0.00005 -0.00005 2.96244 D4 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D5 -0.02532 0.00000 0.00000 -0.00003 -0.00003 -0.02534 D6 3.13341 0.00000 0.00000 0.00000 0.00000 3.13341 D7 -2.98487 0.00000 0.00000 0.00004 0.00004 -2.98483 D8 0.17386 0.00000 0.00000 0.00006 0.00006 0.17392 D9 0.64273 0.00000 0.00000 0.00018 0.00018 0.64290 D10 -0.79316 0.00000 0.00000 -0.00006 -0.00006 -0.79322 D11 -2.86161 0.00000 0.00000 0.00004 0.00004 -2.86157 D12 -2.68420 0.00000 0.00000 0.00012 0.00012 -2.68408 D13 2.16310 0.00000 0.00000 -0.00012 -0.00012 2.16298 D14 0.09464 0.00000 0.00000 -0.00001 -0.00001 0.09463 D15 0.02534 0.00000 0.00000 0.00000 0.00000 0.02534 D16 -3.13343 0.00000 0.00000 0.00003 0.00003 -3.13341 D17 2.98484 0.00000 0.00000 -0.00001 -0.00001 2.98483 D18 -0.17393 0.00000 0.00000 0.00001 0.00001 -0.17392 D19 -0.64309 0.00000 0.00000 0.00018 0.00018 -0.64290 D20 0.79333 0.00000 0.00000 -0.00011 -0.00011 0.79322 D21 2.86167 0.00000 0.00000 -0.00010 -0.00010 2.86157 D22 2.68387 0.00000 0.00000 0.00021 0.00021 2.68408 D23 -2.16290 0.00000 0.00000 -0.00008 -0.00008 -2.16298 D24 -0.09456 0.00000 0.00000 -0.00007 -0.00007 -0.09463 D25 -0.02601 0.00000 0.00000 0.00001 0.00001 -0.02600 D26 3.12071 0.00000 0.00000 -0.00003 -0.00003 3.12068 D27 3.13351 0.00000 0.00000 -0.00002 -0.00002 3.13348 D28 -0.00296 0.00000 0.00000 -0.00006 -0.00006 -0.00302 D29 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D30 -3.13663 0.00000 0.00000 -0.00006 -0.00006 -3.13670 D31 3.13669 0.00000 0.00000 0.00001 0.00001 3.13670 D32 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D33 0.02597 0.00000 0.00000 0.00003 0.00003 0.02600 D34 -3.13350 0.00000 0.00000 0.00001 0.00001 -3.13348 D35 -3.12075 0.00000 0.00000 0.00007 0.00007 -3.12068 D36 0.00297 0.00000 0.00000 0.00005 0.00005 0.00302 D37 0.87974 0.00000 0.00000 -0.00001 -0.00001 0.87973 D38 -1.02209 0.00000 0.00000 0.00033 0.00033 -1.02176 D39 2.68156 0.00000 0.00000 -0.00004 -0.00004 2.68151 D40 -1.28919 0.00000 0.00000 0.00011 0.00011 -1.28909 D41 3.09216 0.00000 0.00000 0.00045 0.00045 3.09261 D42 0.51262 0.00000 0.00000 0.00008 0.00008 0.51270 D43 3.06228 0.00000 0.00000 0.00005 0.00005 3.06233 D44 1.16045 0.00000 0.00000 0.00039 0.00039 1.16084 D45 -1.41909 0.00000 0.00000 0.00002 0.00002 -1.41907 D46 -0.87978 0.00000 0.00000 0.00005 0.00005 -0.87973 D47 1.02122 0.00001 0.00000 0.00053 0.00053 1.02176 D48 -2.68165 0.00000 0.00000 0.00013 0.00013 -2.68151 D49 1.28898 0.00000 0.00000 0.00011 0.00011 1.28909 D50 -3.09320 0.00001 0.00000 0.00059 0.00059 -3.09261 D51 -0.51288 0.00000 0.00000 0.00018 0.00018 -0.51270 D52 -3.06240 0.00000 0.00000 0.00006 0.00006 -3.06233 D53 -1.16139 0.00000 0.00000 0.00054 0.00054 -1.16084 D54 1.41893 0.00000 0.00000 0.00014 0.00014 1.41907 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000690 0.001800 YES RMS Displacement 0.000123 0.001200 YES Predicted change in Energy=-1.208791D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4598 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3743 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3743 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0859 -DE/DX = 0.0 ! ! R14 R(7,15) 2.3682 -DE/DX = 0.0 ! ! R15 R(7,19) 1.084 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0859 -DE/DX = 0.0 ! ! R17 R(8,15) 2.3677 -DE/DX = 0.0 ! ! R18 R(8,18) 1.084 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4239 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4257 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9763 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8167 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3808 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9791 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8096 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3849 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4114 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1431 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.438 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5942 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6236 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7816 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5948 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7814 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6232 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.412 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1429 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4376 -DE/DX = 0.0 ! ! A19 A(1,7,13) 124.1595 -DE/DX = 0.0 ! ! A20 A(1,7,15) 91.3457 -DE/DX = 0.0 ! ! A21 A(1,7,19) 121.1899 -DE/DX = 0.0 ! ! A22 A(13,7,15) 82.8508 -DE/DX = 0.0 ! ! A23 A(13,7,19) 111.7785 -DE/DX = 0.0 ! ! A24 A(15,7,19) 113.3341 -DE/DX = 0.0 ! ! A25 A(2,8,14) 124.1522 -DE/DX = 0.0 ! ! A26 A(2,8,15) 91.3575 -DE/DX = 0.0 ! ! A27 A(2,8,18) 121.1916 -DE/DX = 0.0 ! ! A28 A(14,8,15) 82.8688 -DE/DX = 0.0 ! ! A29 A(14,8,18) 111.7774 -DE/DX = 0.0 ! ! A30 A(15,8,18) 113.3216 -DE/DX = 0.0 ! ! A31 A(7,15,8) 73.2811 -DE/DX = 0.0 ! ! A32 A(7,15,16) 113.5614 -DE/DX = 0.0 ! ! A33 A(7,15,17) 107.1136 -DE/DX = 0.0 ! ! A34 A(8,15,16) 113.5984 -DE/DX = 0.0 ! ! A35 A(8,15,17) 107.1116 -DE/DX = 0.0 ! ! A36 A(16,15,17) 128.5832 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0004 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.7375 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 169.7382 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0011 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4506 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.5312 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -171.0203 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 9.9614 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 36.8256 -DE/DX = 0.0 ! ! D10 D(2,1,7,15) -45.4446 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) -163.9583 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -153.7935 -DE/DX = 0.0 ! ! D13 D(6,1,7,15) 123.9363 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) 5.4227 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 1.452 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) -179.5326 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) 171.019 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) -9.9656 -DE/DX = 0.0 ! ! D19 D(1,2,8,14) -36.8461 -DE/DX = 0.0 ! ! D20 D(1,2,8,15) 45.4544 -DE/DX = 0.0 ! ! D21 D(1,2,8,18) 163.9616 -DE/DX = 0.0 ! ! D22 D(3,2,8,14) 153.7747 -DE/DX = 0.0 ! ! D23 D(3,2,8,15) -123.9249 -DE/DX = 0.0 ! ! D24 D(3,2,8,18) -5.4176 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.4901 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 178.8033 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) 179.5368 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) -0.1698 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0014 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) -179.7158 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) 179.719 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0018 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 1.4878 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) -179.5361 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) -178.806 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) 0.17 -DE/DX = 0.0 ! ! D37 D(1,7,15,8) 50.4057 -DE/DX = 0.0 ! ! D38 D(1,7,15,16) -58.5612 -DE/DX = 0.0 ! ! D39 D(1,7,15,17) 153.642 -DE/DX = 0.0 ! ! D40 D(13,7,15,8) -73.8653 -DE/DX = 0.0 ! ! D41 D(13,7,15,16) 177.1678 -DE/DX = 0.0 ! ! D42 D(13,7,15,17) 29.371 -DE/DX = 0.0 ! ! D43 D(19,7,15,8) 175.456 -DE/DX = 0.0 ! ! D44 D(19,7,15,16) 66.4891 -DE/DX = 0.0 ! ! D45 D(19,7,15,17) -81.3077 -DE/DX = 0.0 ! ! D46 D(2,8,15,7) -50.4079 -DE/DX = 0.0 ! ! D47 D(2,8,15,16) 58.5118 -DE/DX = 0.0 ! ! D48 D(2,8,15,17) -153.647 -DE/DX = 0.0 ! ! D49 D(14,8,15,7) 73.8531 -DE/DX = 0.0 ! ! D50 D(14,8,15,16) -177.2272 -DE/DX = 0.0 ! ! D51 D(14,8,15,17) -29.386 -DE/DX = 0.0 ! ! D52 D(18,8,15,7) -175.4623 -DE/DX = 0.0 ! ! D53 D(18,8,15,16) -66.5426 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 08 12:38:46 2018.