Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12064. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 23-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoen do site B\endo\Site B ENDO unfrozen TS PM6 to TS ex 3 jjr115.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 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; --------------------------------------------- Site B ENDO unfrozen TS PM6 to TS ex 3 jjr115 --------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.47692 -1.23086 0.20535 C 1.36731 -1.41333 -0.54775 C 0.46771 -0.30769 -0.86739 C 0.79877 1.01319 -0.33023 C 2.00063 1.13522 0.49402 C 2.8051 0.07638 0.74014 H 3.15179 -2.05524 0.43648 H 1.10527 -2.39467 -0.94302 C -0.71633 -0.54194 -1.52523 C -0.04795 2.07097 -0.47774 H 2.22327 2.12401 0.89632 H 3.70612 0.16626 1.34347 S -2.07202 -0.26808 0.27102 O -1.77955 1.13192 0.50191 O -1.8382 -1.40385 1.10399 H -1.25152 0.2391 -2.05691 H -0.97446 -1.53349 -1.88073 H 0.07659 2.99504 0.07313 H -0.85564 2.11203 -1.19928 Add virtual bond connecting atoms C9 and S13 Dist= 4.28D+00. Add virtual bond connecting atoms C10 and O14 Dist= 4.16D+00. Add virtual bond connecting atoms H19 and O14 Dist= 4.10D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3534 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.45 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4608 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0899 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4639 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.3746 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4624 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.3629 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3524 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0905 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0881 calculate D2E/DX2 analytically ! ! R13 R(9,13) 2.267 calculate D2E/DX2 analytically ! ! R14 R(9,16) 1.0859 calculate D2E/DX2 analytically ! ! R15 R(9,17) 1.0845 calculate D2E/DX2 analytically ! ! R16 R(10,14) 2.2 calculate D2E/DX2 analytically ! ! R17 R(10,18) 1.083 calculate D2E/DX2 analytically ! ! R18 R(10,19) 1.0838 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.4487 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.4278 calculate D2E/DX2 analytically ! ! R21 R(14,19) 2.1699 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8192 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.5715 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.6087 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6421 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.3529 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.005 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.6059 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.4098 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.6135 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.9028 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.338 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 120.4503 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.7428 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 116.8324 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.4233 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.272 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.7996 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.9268 calculate D2E/DX2 analytically ! ! A19 A(3,9,13) 96.6225 calculate D2E/DX2 analytically ! ! A20 A(3,9,16) 122.4299 calculate D2E/DX2 analytically ! ! A21 A(3,9,17) 121.1773 calculate D2E/DX2 analytically ! ! A22 A(13,9,16) 90.3625 calculate D2E/DX2 analytically ! ! A23 A(13,9,17) 103.1701 calculate D2E/DX2 analytically ! ! A24 A(16,9,17) 112.3223 calculate D2E/DX2 analytically ! ! A25 A(4,10,14) 96.2867 calculate D2E/DX2 analytically ! ! A26 A(4,10,18) 122.3928 calculate D2E/DX2 analytically ! ! A27 A(4,10,19) 124.362 calculate D2E/DX2 analytically ! ! A28 A(14,10,18) 103.1917 calculate D2E/DX2 analytically ! ! A29 A(18,10,19) 113.0797 calculate D2E/DX2 analytically ! ! A30 A(9,13,14) 97.0244 calculate D2E/DX2 analytically ! ! A31 A(9,13,15) 105.5589 calculate D2E/DX2 analytically ! ! A32 A(14,13,15) 129.9921 calculate D2E/DX2 analytically ! ! A33 A(10,14,13) 120.0271 calculate D2E/DX2 analytically ! ! A34 A(13,14,19) 113.4221 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.8059 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.1774 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.4987 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.518 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.1339 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.6898 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.5732 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -0.0174 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.6775 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) -173.7988 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.3065 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) 6.1852 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.3238 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) -173.9668 calculate D2E/DX2 analytically ! ! D15 D(9,3,4,5) 172.7096 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,10) -0.9334 calculate D2E/DX2 analytically ! ! D17 D(2,3,9,13) 105.4319 calculate D2E/DX2 analytically ! ! D18 D(2,3,9,16) -159.9041 calculate D2E/DX2 analytically ! ! D19 D(2,3,9,17) -4.3441 calculate D2E/DX2 analytically ! ! D20 D(4,3,9,13) -67.4089 calculate D2E/DX2 analytically ! ! D21 D(4,3,9,16) 27.2551 calculate D2E/DX2 analytically ! ! D22 D(4,3,9,17) -177.1849 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 1.2561 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,11) -179.1892 calculate D2E/DX2 analytically ! ! D25 D(10,4,5,6) 174.9581 calculate D2E/DX2 analytically ! ! D26 D(10,4,5,11) -5.4872 calculate D2E/DX2 analytically ! ! D27 D(3,4,10,14) 57.4558 calculate D2E/DX2 analytically ! ! D28 D(3,4,10,18) 167.4419 calculate D2E/DX2 analytically ! ! D29 D(3,4,10,19) -17.5606 calculate D2E/DX2 analytically ! ! D30 D(5,4,10,14) -116.0267 calculate D2E/DX2 analytically ! ! D31 D(5,4,10,18) -6.0406 calculate D2E/DX2 analytically ! ! D32 D(5,4,10,19) 168.9569 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -1.1793 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) 179.2836 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) 179.2864 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) -0.2507 calculate D2E/DX2 analytically ! ! D37 D(3,9,13,14) 64.2085 calculate D2E/DX2 analytically ! ! D38 D(3,9,13,15) -70.7409 calculate D2E/DX2 analytically ! ! D39 D(16,9,13,14) -58.517 calculate D2E/DX2 analytically ! ! D40 D(16,9,13,15) 166.5336 calculate D2E/DX2 analytically ! ! D41 D(17,9,13,14) -171.5688 calculate D2E/DX2 analytically ! ! D42 D(17,9,13,15) 53.4818 calculate D2E/DX2 analytically ! ! D43 D(4,10,14,13) -39.7007 calculate D2E/DX2 analytically ! ! D44 D(18,10,14,13) -165.1085 calculate D2E/DX2 analytically ! ! D45 D(9,13,14,10) -14.1703 calculate D2E/DX2 analytically ! ! D46 D(9,13,14,19) 17.2237 calculate D2E/DX2 analytically ! ! D47 D(15,13,14,10) 102.9666 calculate D2E/DX2 analytically ! ! D48 D(15,13,14,19) 134.3606 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 113 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.476920 -1.230859 0.205350 2 6 0 1.367308 -1.413333 -0.547752 3 6 0 0.467706 -0.307685 -0.867390 4 6 0 0.798770 1.013189 -0.330225 5 6 0 2.000629 1.135219 0.494021 6 6 0 2.805096 0.076384 0.740135 7 1 0 3.151792 -2.055237 0.436482 8 1 0 1.105269 -2.394668 -0.943016 9 6 0 -0.716334 -0.541944 -1.525230 10 6 0 -0.047945 2.070974 -0.477744 11 1 0 2.223273 2.124012 0.896319 12 1 0 3.706121 0.166257 1.343467 13 16 0 -2.072023 -0.268082 0.271018 14 8 0 -1.779549 1.131922 0.501913 15 8 0 -1.838198 -1.403848 1.103993 16 1 0 -1.251522 0.239104 -2.056907 17 1 0 -0.974455 -1.533488 -1.880727 18 1 0 0.076592 2.995035 0.073128 19 1 0 -0.855638 2.112025 -1.199278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353402 0.000000 3 C 2.457633 1.460791 0.000000 4 C 2.852855 2.501712 1.463850 0.000000 5 C 2.430743 2.825156 2.507043 1.462442 0.000000 6 C 1.450027 2.438267 2.862698 2.459394 1.352358 7 H 1.090171 2.136619 3.458083 3.942054 3.392270 8 H 2.134156 1.089916 2.183507 3.476053 3.914952 9 C 3.696807 2.460964 1.374620 2.478309 3.777848 10 C 4.212323 3.761414 2.464901 1.362937 2.452880 11 H 3.434667 3.915460 3.479344 2.183471 1.090470 12 H 2.181325 3.397331 3.949663 3.459946 2.137557 13 S 4.650176 3.716313 2.783481 3.200719 4.313407 14 O 4.877316 4.181247 2.999602 2.711878 3.780188 15 O 4.411091 3.606053 3.225696 3.853914 4.642792 16 H 4.602160 3.444759 2.160943 2.790042 4.229272 17 H 4.044168 2.697242 2.146922 3.468998 4.648930 18 H 4.861814 4.635207 3.456227 2.147545 2.708872 19 H 4.924814 4.218308 2.777838 2.167893 3.461166 6 7 8 9 10 6 C 0.000000 7 H 2.180874 0.000000 8 H 3.439260 2.491282 0.000000 9 C 4.232573 4.593557 2.662667 0.000000 10 C 3.688016 5.300919 4.635552 2.893322 0.000000 11 H 2.134407 4.305777 5.005153 4.648926 2.655051 12 H 1.088087 2.462709 4.307061 5.318748 4.586695 13 S 4.911722 5.523545 4.011413 2.267024 3.182565 14 O 4.710614 5.872000 4.779836 2.835765 2.200000 15 O 4.887091 5.076404 3.719673 2.985678 4.216786 16 H 4.930119 5.556092 3.705668 1.085883 2.701500 17 H 4.872947 4.761050 2.438480 1.084511 3.977302 18 H 4.050698 5.924030 5.580289 3.961528 1.082986 19 H 4.615856 6.008434 4.921495 2.677537 1.083819 11 12 13 14 15 11 H 0.000000 12 H 2.496314 0.000000 13 S 4.956075 5.892855 0.000000 14 O 4.142751 5.633232 1.448746 0.000000 15 O 5.383723 5.767326 1.427756 2.606927 0.000000 16 H 4.934432 6.012161 2.519860 2.761068 3.610370 17 H 5.595959 5.932314 2.726887 3.664636 3.109889 18 H 2.458569 4.773806 3.911987 2.664640 4.907064 19 H 3.724428 5.573259 3.050618 2.169854 4.316462 16 17 18 19 16 H 0.000000 17 H 1.802745 0.000000 18 H 3.727746 5.042794 0.000000 19 H 2.097638 3.710560 1.807699 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.476920 -1.230859 -0.205350 2 6 0 -1.367308 -1.413333 0.547752 3 6 0 -0.467706 -0.307685 0.867390 4 6 0 -0.798770 1.013189 0.330225 5 6 0 -2.000629 1.135219 -0.494021 6 6 0 -2.805096 0.076384 -0.740135 7 1 0 -3.151792 -2.055237 -0.436482 8 1 0 -1.105269 -2.394668 0.943016 9 6 0 0.716334 -0.541944 1.525230 10 6 0 0.047945 2.070974 0.477744 11 1 0 -2.223273 2.124012 -0.896319 12 1 0 -3.706121 0.166257 -1.343467 13 16 0 2.072023 -0.268082 -0.271018 14 8 0 1.779549 1.131922 -0.501913 15 8 0 1.838198 -1.403848 -1.103993 16 1 0 1.251522 0.239104 2.056907 17 1 0 0.974455 -1.533488 1.880727 18 1 0 -0.076592 2.995035 -0.073128 19 1 0 0.855638 2.112025 1.199278 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6624156 0.8107387 0.6816116 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -4.680700514791 -2.325986597808 -0.388055390233 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.583837691976 -2.670812307518 1.035101139895 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -0.883836459411 -0.581440244919 1.639129421559 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.509456962165 1.914649818421 0.624034683387 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -3.780641341938 2.145252907069 -0.933564522739 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.300863486304 0.144344609075 -1.398652580208 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -5.956023638294 -3.883835355231 -0.824831570779 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -2.088655589602 -4.525266660414 1.782041850084 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 C9 Shell 9 SP 6 bf 27 - 30 1.353674908268 -1.024125410571 2.882266860816 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 C10 Shell 10 SP 6 bf 31 - 34 0.090602332030 3.913573910702 0.902805192784 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 H11 Shell 11 S 6 bf 35 - 35 -4.201377684494 4.013800843736 -1.693797566547 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 -7.003553989496 0.314179822363 -2.538784827414 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 S13 Shell 13 SPD 6 bf 37 - 45 3.915555796032 -0.506601016527 -0.512149925927 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 O14 Shell 14 SP 6 bf 46 - 49 3.362859812147 2.139023081853 -0.948478241380 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 O15 Shell 15 SP 6 bf 50 - 53 3.473690763836 -2.652887744797 -2.086244551468 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 H16 Shell 16 S 6 bf 54 - 54 2.365033533523 0.451841491275 3.886990781970 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 H17 Shell 17 S 6 bf 55 - 55 1.841453065279 -2.897871978181 3.554058831879 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 H18 Shell 18 S 6 bf 56 - 56 -0.144738638501 5.659796110954 -0.138192021491 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 1.616920894943 3.991149186776 2.266306848350 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 340.7979866366 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) = -0.513924817159E-02 A.U. after 22 cycles NFock= 21 Conv=0.90D-08 -V/T= 0.9999 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=1.38D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.38D-03 Max=9.78D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.54D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.55D-04 Max=3.75D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.30D-05 Max=8.50D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.27D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=7.69D-06 Max=8.48D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.92D-06 Max=1.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.47D-07 Max=6.26D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=1.47D-07 Max=1.53D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.54D-08 Max=1.89D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.89D-09 Max=5.18D-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 -- -1.16563 -1.09810 -1.07870 -1.01782 -0.99228 Alpha occ. eigenvalues -- -0.90517 -0.84788 -0.77468 -0.74419 -0.71306 Alpha occ. eigenvalues -- -0.63446 -0.61202 -0.59340 -0.56184 -0.53991 Alpha occ. eigenvalues -- -0.53463 -0.52891 -0.51639 -0.51022 -0.49743 Alpha occ. eigenvalues -- -0.47973 -0.45503 -0.43597 -0.43419 -0.42202 Alpha occ. eigenvalues -- -0.40230 -0.38209 -0.34312 -0.31041 Alpha virt. eigenvalues -- -0.04019 -0.00389 0.02449 0.03135 0.04528 Alpha virt. eigenvalues -- 0.09156 0.10542 0.13820 0.14076 0.15528 Alpha virt. eigenvalues -- 0.16681 0.17908 0.18625 0.19242 0.20477 Alpha virt. eigenvalues -- 0.20665 0.21184 0.21358 0.21422 0.22141 Alpha virt. eigenvalues -- 0.22266 0.22476 0.23057 0.28779 0.29697 Alpha virt. eigenvalues -- 0.30349 0.30772 0.33916 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16563 -1.09810 -1.07870 -1.01782 -0.99228 1 1 C 1S 0.01978 0.29886 -0.13491 0.37252 -0.16687 2 1PX 0.01046 0.07763 -0.02822 0.01100 -0.09171 3 1PY 0.00636 0.07989 -0.03102 0.06806 0.07293 4 1PZ 0.00410 0.03011 -0.01054 -0.00861 -0.07667 5 2 C 1S 0.04185 0.32069 -0.12501 0.14337 -0.36849 6 1PX 0.01562 -0.01500 0.01991 -0.15711 -0.03507 7 1PY 0.01789 0.10843 -0.03134 -0.01377 -0.02023 8 1PZ 0.00065 -0.03578 0.02045 -0.09419 -0.01676 9 3 C 1S 0.10738 0.39173 -0.07874 -0.27910 -0.30001 10 1PX 0.03724 -0.04477 0.04211 -0.14972 -0.04565 11 1PY 0.00657 0.03102 0.01810 -0.08414 0.18667 12 1PZ -0.00920 -0.04518 0.01981 -0.05987 -0.06141 13 4 C 1S 0.07218 0.39216 -0.06232 -0.27288 0.30426 14 1PX 0.02412 -0.01570 0.04436 -0.16425 -0.04206 15 1PY -0.01838 -0.06320 0.02956 -0.04889 0.18922 16 1PZ 0.00587 -0.00569 0.01250 -0.08087 -0.08559 17 5 C 1S 0.02552 0.32265 -0.11269 0.15131 0.37856 18 1PX 0.01114 0.03570 0.00685 -0.12741 0.03551 19 1PY -0.00798 -0.09459 0.04225 -0.11513 0.01710 20 1PZ 0.00714 0.04714 -0.00810 -0.05063 0.01877 21 6 C 1S 0.01684 0.29503 -0.12958 0.36904 0.16685 22 1PX 0.00940 0.09874 -0.03533 0.04243 0.04326 23 1PY -0.00002 0.00072 0.00463 -0.04359 0.13765 24 1PZ 0.00532 0.06303 -0.02418 0.03867 -0.00684 25 7 H 1S 0.00422 0.08620 -0.04220 0.14231 -0.06760 26 8 H 1S 0.01536 0.09736 -0.03923 0.03422 -0.16773 27 9 C 1S 0.11169 0.18414 -0.00321 -0.31839 -0.30067 28 1PX 0.00065 -0.08920 0.02412 0.07668 0.09269 29 1PY 0.01486 0.03059 0.02238 -0.04970 0.03325 30 1PZ -0.05080 -0.04790 0.00632 0.04182 0.03822 31 10 C 1S 0.04566 0.20146 0.01750 -0.32699 0.32189 32 1PX 0.00002 -0.05553 0.02915 0.03816 -0.09132 33 1PY -0.02907 -0.08743 -0.00242 0.08781 -0.04062 34 1PZ 0.00032 -0.00802 0.00181 -0.01541 -0.03796 35 11 H 1S 0.00714 0.10044 -0.03332 0.03764 0.17583 36 12 H 1S 0.00340 0.08428 -0.04002 0.13951 0.06657 37 13 S 1S 0.62604 -0.07572 0.04330 0.03921 -0.00298 38 1PX -0.12073 -0.02091 -0.01632 0.03563 0.02031 39 1PY 0.01262 0.11711 0.44380 0.08029 -0.00097 40 1PZ -0.18145 0.08725 0.09378 -0.06307 -0.05177 41 1D 0 -0.02843 -0.00240 -0.03038 -0.01109 -0.00209 42 1D+1 0.01020 -0.00655 -0.00599 0.00580 0.00509 43 1D-1 0.04167 -0.02403 -0.06233 -0.00707 0.00753 44 1D+2 -0.08334 0.01337 -0.02020 -0.02023 -0.00683 45 1D-2 -0.00470 -0.00917 -0.03441 -0.00495 -0.00156 46 14 O 1S 0.40191 0.08526 0.60059 0.16176 0.03159 47 1PX 0.02590 -0.01737 0.04123 0.05289 -0.01612 48 1PY -0.23966 -0.00542 -0.17757 -0.06420 0.00962 49 1PZ 0.02009 0.02727 0.05292 -0.02480 0.00000 50 15 O 1S 0.46086 -0.23139 -0.51872 -0.01721 0.06288 51 1PX 0.02570 -0.02220 -0.03415 0.00908 0.01010 52 1PY 0.22691 -0.06986 -0.10669 0.01107 0.01605 53 1PZ 0.13900 -0.04739 -0.10734 -0.01394 -0.00172 54 16 H 1S 0.05011 0.07138 0.01799 -0.14215 -0.09252 55 17 H 1S 0.04009 0.05825 -0.01060 -0.11007 -0.13839 56 18 H 1S 0.01133 0.06711 0.00503 -0.11223 0.14788 57 19 H 1S 0.02749 0.07732 0.02615 -0.14538 0.09798 6 7 8 9 10 O O O O O Eigenvalues -- -0.90517 -0.84788 -0.77468 -0.74419 -0.71306 1 1 C 1S 0.29324 0.28558 0.09574 -0.16127 0.17852 2 1PX 0.09628 -0.17041 -0.15006 0.00255 -0.04260 3 1PY -0.14044 0.03738 0.14444 0.10807 -0.12251 4 1PZ 0.09765 -0.11960 -0.13023 -0.02300 0.00614 5 2 C 1S 0.28443 -0.19435 -0.29670 0.07351 -0.11832 6 1PX -0.15751 -0.12735 -0.02000 0.16807 -0.17154 7 1PY -0.05704 -0.08380 0.19066 0.06198 -0.06843 8 1PZ -0.08311 -0.06600 -0.05654 0.10083 -0.08531 9 3 C 1S -0.12601 -0.19327 0.21482 0.15890 -0.12001 10 1PX -0.15379 0.21965 -0.02662 -0.04124 0.08598 11 1PY 0.01522 0.01343 0.29872 -0.12901 0.12401 12 1PZ -0.08696 0.12133 -0.08014 0.03874 0.06110 13 4 C 1S 0.12093 -0.18994 0.20779 -0.17026 0.14468 14 1PX 0.13031 0.17272 0.11638 0.09759 -0.11755 15 1PY 0.14260 0.15946 -0.25683 -0.03586 0.02855 16 1PZ 0.03770 0.05985 0.14839 0.06954 -0.07829 17 5 C 1S -0.29954 -0.17711 -0.28851 -0.07113 0.10407 18 1PX 0.14409 -0.13662 0.05346 -0.17073 0.16825 19 1PY 0.07747 -0.04555 -0.17427 -0.07709 0.09335 20 1PZ 0.07019 -0.08082 0.08121 -0.09202 0.08842 21 6 C 1S -0.27558 0.29156 0.11775 0.18074 -0.17438 22 1PX -0.02273 -0.11389 -0.05799 -0.06661 0.07093 23 1PY -0.20397 -0.16568 -0.22591 0.07647 -0.07882 24 1PZ 0.03602 -0.03289 0.02106 -0.06160 0.06732 25 7 H 1S 0.14533 0.18752 0.05038 -0.11994 0.15433 26 8 H 1S 0.11715 -0.07263 -0.25131 0.04611 -0.05945 27 9 C 1S -0.33627 0.30781 -0.16385 -0.09293 0.23430 28 1PX 0.02587 0.09991 -0.09330 -0.17596 0.08815 29 1PY 0.00505 0.02799 0.13847 -0.02884 0.00953 30 1PZ 0.00786 0.05853 -0.08211 -0.02160 0.14361 31 10 C 1S 0.36031 0.28443 -0.14747 0.15838 -0.19558 32 1PX -0.02151 0.08644 -0.00894 0.14395 -0.09502 33 1PY -0.00908 0.05914 -0.17132 0.09919 -0.11306 34 1PZ -0.00367 0.04508 0.05239 0.02999 -0.05764 35 11 H 1S -0.12507 -0.06782 -0.25080 -0.03241 0.05849 36 12 H 1S -0.13330 0.18791 0.06431 0.13906 -0.14242 37 13 S 1S -0.03839 0.04086 -0.03291 -0.38890 -0.33946 38 1PX 0.02136 -0.03076 -0.00480 -0.01119 -0.02094 39 1PY 0.00543 -0.03013 0.01318 0.00012 -0.00069 40 1PZ -0.06128 0.08447 -0.03568 -0.09199 -0.00699 41 1D 0 -0.00326 0.00703 -0.00218 -0.00372 0.00156 42 1D+1 0.00599 -0.00604 0.00171 0.00524 -0.00112 43 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7 H 1S 0.85639 26 8 H 1S 0.83717 27 9 C 1S 1.12906 28 1PX 1.08714 29 1PY 1.17355 30 1PZ 1.13480 31 10 C 1S 1.13660 32 1PX 0.96688 33 1PY 1.03129 34 1PZ 0.99346 35 11 H 1S 0.85471 36 12 H 1S 0.84595 37 13 S 1S 1.86964 38 1PX 0.82720 39 1PY 0.76728 40 1PZ 0.85748 41 1D 0 0.07245 42 1D+1 0.01487 43 1D-1 0.11930 44 1D+2 0.18976 45 1D-2 0.07986 46 14 O 1S 1.88421 47 1PX 1.63356 48 1PY 1.41857 49 1PZ 1.72011 50 15 O 1S 1.87540 51 1PX 1.64881 52 1PY 1.46621 53 1PZ 1.64254 54 16 H 1S 0.82394 55 17 H 1S 0.82481 56 18 H 1S 0.85153 57 19 H 1S 0.84463 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058912 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.240783 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.813365 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.117968 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.086597 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.203225 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856391 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.837169 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.524554 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.128230 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.854710 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845951 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 S 4.797843 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.656443 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.632959 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.823943 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.824806 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851526 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.844625 Mulliken charges: 1 1 C -0.058912 2 C -0.240783 3 C 0.186635 4 C -0.117968 5 C -0.086597 6 C -0.203225 7 H 0.143609 8 H 0.162831 9 C -0.524554 10 C -0.128230 11 H 0.145290 12 H 0.154049 13 S 1.202157 14 O -0.656443 15 O -0.632959 16 H 0.176057 17 H 0.175194 18 H 0.148474 19 H 0.155375 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084697 2 C -0.077951 3 C 0.186635 4 C -0.117968 5 C 0.058693 6 C -0.049177 9 C -0.173303 10 C 0.175619 13 S 1.202157 14 O -0.656443 15 O -0.632959 APT charges: 1 1 C -0.058912 2 C -0.240783 3 C 0.186635 4 C -0.117968 5 C -0.086597 6 C -0.203225 7 H 0.143609 8 H 0.162831 9 C -0.524554 10 C -0.128230 11 H 0.145290 12 H 0.154049 13 S 1.202157 14 O -0.656443 15 O -0.632959 16 H 0.176057 17 H 0.175194 18 H 0.148474 19 H 0.155375 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.084697 2 C -0.077951 3 C 0.186635 4 C -0.117968 5 C 0.058693 6 C -0.049177 9 C -0.173303 10 C 0.175619 13 S 1.202157 14 O -0.656443 15 O -0.632959 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7761 Y= 1.2855 Z= 2.6856 Tot= 3.0768 N-N= 3.407979866366D+02 E-N=-6.101662786225D+02 KE=-3.437679566107D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.165628 -0.913500 2 O -1.098103 -1.086884 3 O -1.078696 -0.884828 4 O -1.017824 -1.014556 5 O -0.992280 -1.004575 6 O -0.905172 -0.910953 7 O -0.847882 -0.860200 8 O -0.774684 -0.777759 9 O -0.744187 -0.674671 10 O -0.713064 -0.667544 11 O -0.634458 -0.623924 12 O -0.612023 -0.581294 13 O -0.593400 -0.609898 14 O -0.561841 -0.458191 15 O -0.539912 -0.425358 16 O -0.534626 -0.445316 17 O -0.528912 -0.518290 18 O -0.516389 -0.428241 19 O -0.510216 -0.504786 20 O -0.497431 -0.483159 21 O -0.479734 -0.447100 22 O -0.455033 -0.445036 23 O -0.435967 -0.370597 24 O -0.434190 -0.388987 25 O -0.422022 -0.281856 26 O -0.402301 -0.379388 27 O -0.382086 -0.373030 28 O -0.343116 -0.304492 29 O -0.310411 -0.323983 30 V -0.040186 -0.291945 31 V -0.003890 -0.182246 32 V 0.024491 -0.153184 33 V 0.031354 -0.269144 34 V 0.045276 -0.179165 35 V 0.091558 -0.231529 36 V 0.105423 -0.038888 37 V 0.138201 -0.217294 38 V 0.140765 -0.211594 39 V 0.155280 -0.231078 40 V 0.166809 -0.198149 41 V 0.179080 -0.208719 42 V 0.186254 -0.209024 43 V 0.192423 -0.211494 44 V 0.204771 -0.225621 45 V 0.206649 -0.236445 46 V 0.211836 -0.243688 47 V 0.213579 -0.239172 48 V 0.214220 -0.259453 49 V 0.221413 -0.220699 50 V 0.222657 -0.226562 51 V 0.224758 -0.232888 52 V 0.230572 -0.239577 53 V 0.287788 -0.066131 54 V 0.296974 -0.120818 55 V 0.303487 -0.094554 56 V 0.307724 -0.103657 57 V 0.339164 -0.038505 Total kinetic energy from orbitals=-3.437679566107D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.884 5.676 125.450 19.181 1.112 48.312 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 0.000016791 0.000079894 0.000030804 2 6 -0.000021905 0.000007127 -0.000001206 3 6 0.000013173 0.000017381 0.000010435 4 6 0.000000567 -0.000065010 -0.000027787 5 6 -0.000038048 0.000063969 -0.000007844 6 6 0.000011533 -0.000080763 -0.000019402 7 1 -0.000009047 -0.000025594 -0.000018899 8 1 0.000018115 -0.000014458 0.000004264 9 6 0.003113122 -0.000665931 -0.004190760 10 6 0.000128809 0.000121047 -0.000032845 11 1 0.000033911 -0.000019085 0.000016759 12 1 -0.000013890 0.000027487 0.000009128 13 16 -0.003128036 0.000655659 0.004188708 14 8 -0.000139795 -0.000064569 0.000073867 15 8 -0.000007212 0.000010288 -0.000037218 16 1 -0.000006495 0.000004168 0.000023507 17 1 0.000025873 -0.000006164 -0.000004959 18 1 0.000024658 -0.000011811 -0.000013710 19 1 -0.000022125 -0.000033634 -0.000002844 ------------------------------------------------------------------- Cartesian Forces: Max 0.004190760 RMS 0.000987243 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004820179 RMS 0.000496892 Search for a saddle point. Step number 1 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01484 0.00283 0.00551 0.00822 0.01040 Eigenvalues --- 0.01238 0.01368 0.01603 0.01905 0.02030 Eigenvalues --- 0.02088 0.02275 0.02321 0.02776 0.02966 Eigenvalues --- 0.03045 0.03064 0.04111 0.04578 0.05042 Eigenvalues --- 0.05610 0.06227 0.06528 0.08485 0.10345 Eigenvalues --- 0.10864 0.10939 0.11104 0.11164 0.13769 Eigenvalues --- 0.14767 0.14960 0.16456 0.23913 0.25968 Eigenvalues --- 0.26138 0.26229 0.27181 0.27308 0.27737 Eigenvalues --- 0.28012 0.32024 0.36890 0.39316 0.41960 Eigenvalues --- 0.44522 0.50941 0.60898 0.64052 0.64685 Eigenvalues --- 0.71060 Eigenvectors required to have negative eigenvalues: R16 R13 D29 D32 D21 1 0.69284 0.41008 0.27588 0.23467 -0.21396 D18 R21 A28 A22 D20 1 -0.15683 0.15468 0.10344 -0.09789 -0.09465 RFO step: Lambda0=3.418999190D-04 Lambda=-8.15859232D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03688249 RMS(Int)= 0.00076640 Iteration 2 RMS(Cart)= 0.00074749 RMS(Int)= 0.00019318 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00019318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55756 0.00001 0.00000 0.00118 0.00117 2.55873 R2 2.74015 -0.00004 0.00000 -0.00253 -0.00254 2.73761 R3 2.06013 0.00001 0.00000 -0.00008 -0.00008 2.06004 R4 2.76049 0.00000 0.00000 -0.00057 -0.00057 2.75993 R5 2.05964 0.00001 0.00000 -0.00058 -0.00058 2.05907 R6 2.76628 0.00005 0.00000 -0.00653 -0.00642 2.75986 R7 2.59766 -0.00002 0.00000 -0.00024 -0.00025 2.59740 R8 2.76362 0.00001 0.00000 -0.00487 -0.00486 2.75876 R9 2.57558 0.00010 0.00000 0.00938 0.00950 2.58508 R10 2.55559 0.00001 0.00000 0.00217 0.00216 2.55775 R11 2.06069 0.00000 0.00000 -0.00018 -0.00018 2.06051 R12 2.05619 0.00000 0.00000 -0.00044 -0.00044 2.05574 R13 4.28406 0.00482 0.00000 0.09609 0.09595 4.38001 R14 2.05202 -0.00001 0.00000 -0.00372 -0.00372 2.04831 R15 2.04943 0.00000 0.00000 -0.00328 -0.00328 2.04615 R16 4.15740 0.00037 0.00000 -0.18499 -0.18513 3.97227 R17 2.04655 -0.00001 0.00000 0.00029 0.00029 2.04684 R18 2.04812 -0.00001 0.00000 0.00100 0.00134 2.04946 R19 2.73773 0.00001 0.00000 0.00555 0.00546 2.74319 R20 2.69807 -0.00003 0.00000 -0.00295 -0.00295 2.69512 R21 4.10043 0.00017 0.00000 -0.01867 -0.01865 4.08178 A1 2.10869 0.00002 0.00000 -0.00005 -0.00006 2.10863 A2 2.12182 -0.00004 0.00000 -0.00086 -0.00086 2.12096 A3 2.05266 0.00002 0.00000 0.00091 0.00092 2.05358 A4 2.12306 0.00000 0.00000 -0.00078 -0.00078 2.12227 A5 2.11801 -0.00003 0.00000 0.00014 0.00014 2.11815 A6 2.04212 0.00002 0.00000 0.00064 0.00064 2.04276 A7 2.05261 -0.00003 0.00000 -0.00034 -0.00037 2.05224 A8 2.10155 0.00010 0.00000 0.00102 0.00099 2.10253 A9 2.12256 -0.00006 0.00000 -0.00133 -0.00127 2.12128 A10 2.05779 0.00001 0.00000 0.00292 0.00283 2.06062 A11 2.11775 0.00011 0.00000 -0.00531 -0.00512 2.11263 A12 2.10225 -0.00013 0.00000 0.00106 0.00088 2.10314 A13 2.12481 -0.00001 0.00000 -0.00110 -0.00108 2.12373 A14 2.03911 0.00005 0.00000 0.00219 0.00218 2.04129 A15 2.11924 -0.00004 0.00000 -0.00112 -0.00113 2.11811 A16 2.09914 0.00000 0.00000 -0.00078 -0.00078 2.09837 A17 2.05599 0.00003 0.00000 0.00150 0.00150 2.05749 A18 2.12802 -0.00003 0.00000 -0.00072 -0.00072 2.12730 A19 1.68638 -0.00020 0.00000 -0.01927 -0.01899 1.66739 A20 2.13681 -0.00003 0.00000 0.00573 0.00523 2.14204 A21 2.11494 0.00005 0.00000 0.00270 0.00272 2.11767 A22 1.57712 -0.00013 0.00000 -0.02326 -0.02327 1.55386 A23 1.80066 0.00028 0.00000 0.01696 0.01686 1.81752 A24 1.96039 0.00001 0.00000 0.00220 0.00223 1.96262 A25 1.68052 0.00047 0.00000 0.02165 0.02194 1.70246 A26 2.13616 0.00001 0.00000 -0.00269 -0.00291 2.13324 A27 2.17053 -0.00009 0.00000 -0.00495 -0.00540 2.16513 A28 1.80103 -0.00043 0.00000 -0.05737 -0.05762 1.74341 A29 1.97361 0.00008 0.00000 0.00459 0.00444 1.97805 A30 1.69340 -0.00051 0.00000 -0.01425 -0.01430 1.67909 A31 1.84235 0.00019 0.00000 -0.00429 -0.00413 1.83822 A32 2.26879 0.00012 0.00000 0.00649 0.00632 2.27511 A33 2.09487 0.00025 0.00000 0.02369 0.02314 2.11801 A34 1.97959 0.00020 0.00000 0.00624 0.00736 1.98695 D1 0.01407 -0.00001 0.00000 0.00075 0.00073 0.01479 D2 -3.12724 -0.00008 0.00000 -0.00069 -0.00074 -3.12798 D3 -3.13284 0.00004 0.00000 0.00044 0.00045 -3.13239 D4 0.00904 -0.00004 0.00000 -0.00099 -0.00101 0.00803 D5 0.00234 0.00005 0.00000 -0.00443 -0.00440 -0.00206 D6 3.13618 0.00002 0.00000 -0.00415 -0.00412 3.13206 D7 -3.13414 0.00001 0.00000 -0.00413 -0.00413 -3.13827 D8 -0.00030 -0.00002 0.00000 -0.00385 -0.00385 -0.00415 D9 -0.01182 -0.00010 0.00000 0.01002 0.00999 -0.00183 D10 -3.03336 -0.00016 0.00000 0.01615 0.01603 -3.01733 D11 3.12949 -0.00003 0.00000 0.01139 0.01140 3.14089 D12 0.10795 -0.00009 0.00000 0.01753 0.01744 0.12539 D13 -0.00565 0.00016 0.00000 -0.01685 -0.01681 -0.02246 D14 -3.03629 0.00016 0.00000 -0.00331 -0.00331 -3.03960 D15 3.01435 0.00023 0.00000 -0.02288 -0.02275 2.99160 D16 -0.01629 0.00024 0.00000 -0.00935 -0.00925 -0.02554 D17 1.84013 0.00036 0.00000 0.03577 0.03582 1.87595 D18 -2.79085 0.00007 0.00000 -0.00356 -0.00353 -2.79438 D19 -0.07582 0.00014 0.00000 0.02739 0.02740 -0.04842 D20 -1.17651 0.00029 0.00000 0.04207 0.04202 -1.13448 D21 0.47569 0.00000 0.00000 0.00274 0.00268 0.47837 D22 -3.09246 0.00006 0.00000 0.03370 0.03360 -3.05885 D23 0.02192 -0.00012 0.00000 0.01394 0.01390 0.03582 D24 -3.12744 -0.00005 0.00000 0.01067 0.01065 -3.11679 D25 3.05359 -0.00011 0.00000 0.00011 0.00008 3.05367 D26 -0.09577 -0.00004 0.00000 -0.00317 -0.00317 -0.09894 D27 1.00279 0.00039 0.00000 0.03289 0.03314 1.03593 D28 2.92241 0.00021 0.00000 -0.02337 -0.02325 2.89917 D29 -0.30649 0.00016 0.00000 -0.06923 -0.06908 -0.37557 D30 -2.02505 0.00039 0.00000 0.04666 0.04685 -1.97819 D31 -0.10543 0.00020 0.00000 -0.00960 -0.00953 -0.11496 D32 2.94885 0.00015 0.00000 -0.05546 -0.05536 2.89349 D33 -0.02058 0.00001 0.00000 -0.00321 -0.00318 -0.02376 D34 3.12909 0.00005 0.00000 -0.00351 -0.00348 3.12561 D35 3.12914 -0.00006 0.00000 0.00020 0.00020 3.12933 D36 -0.00438 -0.00003 0.00000 -0.00010 -0.00011 -0.00448 D37 1.12065 -0.00009 0.00000 -0.01081 -0.01074 1.10992 D38 -1.23466 -0.00005 0.00000 -0.00886 -0.00881 -1.24347 D39 -1.02131 -0.00002 0.00000 -0.01171 -0.01196 -1.03328 D40 2.90656 0.00002 0.00000 -0.00976 -0.01003 2.89653 D41 -2.99444 -0.00003 0.00000 -0.00982 -0.00982 -3.00426 D42 0.93343 0.00002 0.00000 -0.00786 -0.00789 0.92554 D43 -0.69291 0.00015 0.00000 -0.00511 -0.00539 -0.69830 D44 -2.88169 0.00010 0.00000 0.00716 0.00716 -2.87452 D45 -0.24732 0.00010 0.00000 0.00177 0.00205 -0.24527 D46 0.30061 0.00010 0.00000 0.01773 0.01718 0.31779 D47 1.79711 -0.00008 0.00000 -0.01499 -0.01467 1.78244 D48 2.34503 -0.00007 0.00000 0.00097 0.00046 2.34550 Item Value Threshold Converged? Maximum Force 0.004820 0.000450 NO RMS Force 0.000497 0.000300 NO Maximum Displacement 0.125101 0.001800 NO RMS Displacement 0.036841 0.001200 NO Predicted change in Energy=-2.525222D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.486624 -1.231869 0.190721 2 6 0 1.385595 -1.416516 -0.575447 3 6 0 0.474995 -0.317177 -0.884140 4 6 0 0.791403 0.997969 -0.333498 5 6 0 1.976470 1.122440 0.509917 6 6 0 2.791896 0.069159 0.750020 7 1 0 3.170049 -2.051464 0.413376 8 1 0 1.140745 -2.393907 -0.990185 9 6 0 -0.709347 -0.556326 -1.539393 10 6 0 -0.071740 2.049409 -0.477674 11 1 0 2.182426 2.106993 0.930815 12 1 0 3.683764 0.161621 1.366010 13 16 0 -2.061973 -0.212848 0.311183 14 8 0 -1.722867 1.186493 0.495827 15 8 0 -1.834729 -1.337647 1.158071 16 1 0 -1.257533 0.219676 -2.061110 17 1 0 -0.973977 -1.549595 -1.879669 18 1 0 0.027798 2.961521 0.097942 19 1 0 -0.835788 2.107049 -1.245209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354021 0.000000 3 C 2.457364 1.460489 0.000000 4 C 2.849694 2.498268 1.460455 0.000000 5 C 2.430003 2.823729 2.504060 1.459872 0.000000 6 C 1.448681 2.437575 2.861427 2.457371 1.353503 7 H 1.090129 2.136634 3.457544 3.938885 3.392288 8 H 2.134541 1.089611 2.183409 3.472478 3.913239 9 C 3.696469 2.461280 1.374487 2.474321 3.772471 10 C 4.214115 3.761120 2.462694 1.367965 2.455559 11 H 3.433406 3.913934 3.476490 2.182514 1.090375 12 H 2.180886 3.397257 3.948243 3.457391 2.137971 13 S 4.662901 3.757746 2.806401 3.165982 4.258111 14 O 4.864297 4.193545 2.999322 2.654219 3.699918 15 O 4.429565 3.658113 3.247585 3.817912 4.582288 16 H 4.603959 3.445351 2.162204 2.790793 4.228941 17 H 4.045149 2.699312 2.146964 3.463711 4.642740 18 H 4.861991 4.632955 3.451715 2.150528 2.710953 19 H 4.924296 4.218843 2.779460 2.170029 3.458138 6 7 8 9 10 6 C 0.000000 7 H 2.180223 0.000000 8 H 3.438213 2.491048 0.000000 9 C 4.229816 4.593305 2.664803 0.000000 10 C 3.691752 5.302860 4.634204 2.885072 0.000000 11 H 2.134692 4.305335 5.003343 4.643010 2.658650 12 H 1.087852 2.463567 4.306893 5.315659 4.589850 13 S 4.881818 5.546621 4.087539 2.317801 3.114664 14 O 4.657911 5.867861 4.819520 2.864744 2.102035 15 O 4.852965 5.109981 3.818918 3.025435 4.154027 16 H 4.931834 5.557395 3.705325 1.083917 2.694680 17 H 4.870054 4.762655 2.444606 1.082775 3.966416 18 H 4.053542 5.924800 5.577032 3.949619 1.083139 19 H 4.614545 6.007567 4.922431 2.682554 1.084529 11 12 13 14 15 11 H 0.000000 12 H 2.495572 0.000000 13 S 4.876529 5.853749 0.000000 14 O 4.035821 5.571287 1.451634 0.000000 15 O 5.296671 5.722308 1.426195 2.611965 0.000000 16 H 4.934258 6.013729 2.542041 2.772940 3.622367 17 H 5.588590 5.929355 2.787554 3.699999 3.164440 18 H 2.462989 4.776350 3.806473 2.524652 4.803720 19 H 3.720846 5.570413 3.050871 2.159987 4.317357 16 17 18 19 16 H 0.000000 17 H 1.801012 0.000000 18 H 3.719046 5.026397 0.000000 19 H 2.098986 3.713850 1.811066 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.514323 -1.170654 -0.228761 2 6 0 -1.426265 -1.401270 0.543457 3 6 0 -0.487620 -0.334548 0.881213 4 6 0 -0.761190 0.999308 0.353086 5 6 0 -1.934237 1.173655 -0.498260 6 6 0 -2.777083 0.148935 -0.765714 7 1 0 -3.218724 -1.965944 -0.473125 8 1 0 -1.213308 -2.392949 0.941547 9 6 0 0.683201 -0.619928 1.542234 10 6 0 0.130201 2.022631 0.525023 11 1 0 -2.108056 2.171491 -0.902026 12 1 0 -3.660116 0.278581 -1.387700 13 16 0 2.062424 -0.280503 -0.289361 14 8 0 1.765126 1.131233 -0.450160 15 8 0 1.811162 -1.382112 -1.159625 16 1 0 1.248369 0.130023 2.083560 17 1 0 0.916178 -1.626636 1.865750 18 1 0 0.062141 2.947938 -0.033872 19 1 0 0.888328 2.043804 1.300263 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6582908 0.8124122 0.6899795 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1738542542 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO unfrozen TS PM6 to TS ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999854 -0.013632 0.001587 0.010189 Ang= -1.96 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) = -0.540426709523E-02 A.U. after 16 cycles NFock= 15 Conv=0.39D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109574 0.000124477 0.000103983 2 6 -0.000146286 0.000083910 -0.000096037 3 6 0.000509268 0.000242278 0.000405608 4 6 0.000740651 -0.000813209 -0.000020580 5 6 -0.000210181 0.000086614 -0.000196483 6 6 0.000069308 -0.000210228 -0.000010010 7 1 -0.000001098 0.000003156 -0.000001226 8 1 0.000001214 0.000004092 -0.000004497 9 6 -0.000327739 -0.000056968 -0.000278084 10 6 -0.001042202 0.000257712 0.000425616 11 1 0.000002524 -0.000004728 -0.000001397 12 1 -0.000010902 -0.000002570 -0.000000729 13 16 -0.000294942 -0.000622037 0.000089802 14 8 0.000256974 0.000808498 -0.000046439 15 8 0.000000684 -0.000066167 0.000009685 16 1 -0.000006441 0.000001424 -0.000061523 17 1 0.000051593 -0.000045480 -0.000073624 18 1 0.000195304 0.000198197 -0.000096048 19 1 0.000102698 0.000011030 -0.000148018 ------------------------------------------------------------------- Cartesian Forces: Max 0.001042202 RMS 0.000289334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000824748 RMS 0.000136745 Search for a saddle point. Step number 2 out of a maximum of 113 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 --- -0.01600 0.00283 0.00567 0.00822 0.01041 Eigenvalues --- 0.01246 0.01406 0.01598 0.01910 0.02026 Eigenvalues --- 0.02089 0.02277 0.02322 0.02775 0.02975 Eigenvalues --- 0.03045 0.03065 0.04110 0.04570 0.05043 Eigenvalues --- 0.05609 0.06213 0.06527 0.08454 0.10344 Eigenvalues --- 0.10855 0.10938 0.11103 0.11163 0.13766 Eigenvalues --- 0.14767 0.14959 0.16453 0.23886 0.25968 Eigenvalues --- 0.26137 0.26228 0.27176 0.27304 0.27737 Eigenvalues --- 0.28012 0.32013 0.36878 0.39315 0.41956 Eigenvalues --- 0.44515 0.50941 0.60897 0.64039 0.64675 Eigenvalues --- 0.71058 Eigenvectors required to have negative eigenvalues: R16 R13 D29 D32 D21 1 0.70233 0.39547 0.28112 0.24040 -0.20910 D18 R21 A28 D20 A22 1 -0.15547 0.15521 0.09928 -0.09549 -0.09269 RFO step: Lambda0=4.290424174D-06 Lambda=-1.10472213D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00293256 RMS(Int)= 0.00000567 Iteration 2 RMS(Cart)= 0.00000524 RMS(Int)= 0.00000232 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55873 0.00009 0.00000 -0.00003 -0.00003 2.55870 R2 2.73761 -0.00016 0.00000 -0.00003 -0.00003 2.73758 R3 2.06004 0.00000 0.00000 -0.00003 -0.00003 2.06002 R4 2.75993 -0.00011 0.00000 0.00024 0.00024 2.76017 R5 2.05907 0.00000 0.00000 -0.00001 -0.00001 2.05906 R6 2.75986 -0.00027 0.00000 -0.00006 -0.00006 2.75980 R7 2.59740 0.00049 0.00000 -0.00049 -0.00049 2.59692 R8 2.75876 -0.00018 0.00000 -0.00031 -0.00031 2.75845 R9 2.58508 0.00082 0.00000 0.00071 0.00071 2.58579 R10 2.55775 0.00012 0.00000 0.00010 0.00010 2.55785 R11 2.06051 0.00000 0.00000 0.00000 0.00000 2.06051 R12 2.05574 -0.00001 0.00000 -0.00006 -0.00006 2.05569 R13 4.38001 0.00022 0.00000 0.01374 0.01374 4.39375 R14 2.04831 0.00003 0.00000 -0.00037 -0.00037 2.04794 R15 2.04615 0.00005 0.00000 -0.00015 -0.00015 2.04600 R16 3.97227 -0.00016 0.00000 0.00605 0.00605 3.97832 R17 2.04684 0.00013 0.00000 0.00027 0.00027 2.04710 R18 2.04946 0.00004 0.00000 -0.00006 -0.00005 2.04941 R19 2.74319 0.00074 0.00000 0.00016 0.00016 2.74335 R20 2.69512 0.00006 0.00000 -0.00062 -0.00062 2.69450 R21 4.08178 -0.00001 0.00000 -0.00084 -0.00084 4.08094 A1 2.10863 -0.00004 0.00000 -0.00001 -0.00001 2.10862 A2 2.12096 0.00002 0.00000 0.00001 0.00001 2.12097 A3 2.05358 0.00002 0.00000 0.00000 0.00000 2.05358 A4 2.12227 0.00001 0.00000 0.00008 0.00008 2.12235 A5 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04276 -0.00001 0.00000 -0.00008 -0.00008 2.04268 A7 2.05224 0.00002 0.00000 -0.00020 -0.00020 2.05203 A8 2.10253 -0.00004 0.00000 -0.00035 -0.00035 2.10218 A9 2.12128 0.00002 0.00000 0.00092 0.00091 2.12220 A10 2.06062 0.00005 0.00000 0.00019 0.00019 2.06081 A11 2.11263 -0.00004 0.00000 -0.00007 -0.00007 2.11256 A12 2.10314 0.00000 0.00000 -0.00001 -0.00001 2.10313 A13 2.12373 0.00001 0.00000 0.00007 0.00007 2.12380 A14 2.04129 0.00000 0.00000 0.00007 0.00007 2.04137 A15 2.11811 -0.00001 0.00000 -0.00015 -0.00015 2.11796 A16 2.09837 -0.00005 0.00000 -0.00008 -0.00008 2.09829 A17 2.05749 0.00002 0.00000 0.00005 0.00005 2.05754 A18 2.12730 0.00002 0.00000 0.00002 0.00002 2.12733 A19 1.66739 0.00007 0.00000 -0.00178 -0.00178 1.66561 A20 2.14204 0.00001 0.00000 0.00109 0.00109 2.14313 A21 2.11767 -0.00004 0.00000 0.00027 0.00027 2.11794 A22 1.55386 -0.00001 0.00000 -0.00321 -0.00321 1.55065 A23 1.81752 0.00004 0.00000 0.00014 0.00014 1.81766 A24 1.96262 0.00000 0.00000 0.00046 0.00046 1.96308 A25 1.70246 0.00010 0.00000 0.00165 0.00165 1.70411 A26 2.13324 -0.00001 0.00000 -0.00027 -0.00028 2.13296 A27 2.16513 -0.00007 0.00000 -0.00091 -0.00091 2.16422 A28 1.74341 0.00011 0.00000 0.00658 0.00658 1.74999 A29 1.97805 0.00005 0.00000 0.00052 0.00051 1.97856 A30 1.67909 -0.00006 0.00000 -0.00109 -0.00109 1.67800 A31 1.83822 0.00001 0.00000 -0.00033 -0.00033 1.83789 A32 2.27511 0.00004 0.00000 0.00207 0.00207 2.27718 A33 2.11801 -0.00003 0.00000 -0.00014 -0.00014 2.11787 A34 1.98695 -0.00005 0.00000 0.00009 0.00009 1.98704 D1 0.01479 -0.00001 0.00000 -0.00006 -0.00006 0.01474 D2 -3.12798 -0.00002 0.00000 -0.00046 -0.00046 -3.12843 D3 -3.13239 0.00000 0.00000 0.00017 0.00017 -3.13222 D4 0.00803 -0.00001 0.00000 -0.00024 -0.00023 0.00779 D5 -0.00206 0.00000 0.00000 0.00075 0.00075 -0.00131 D6 3.13206 0.00000 0.00000 0.00083 0.00083 3.13289 D7 -3.13827 -0.00001 0.00000 0.00053 0.00053 -3.13774 D8 -0.00415 0.00000 0.00000 0.00062 0.00062 -0.00354 D9 -0.00183 0.00000 0.00000 -0.00180 -0.00180 -0.00363 D10 -3.01733 -0.00004 0.00000 -0.00506 -0.00506 -3.02239 D11 3.14089 0.00001 0.00000 -0.00141 -0.00142 3.13947 D12 0.12539 -0.00003 0.00000 -0.00468 -0.00468 0.12071 D13 -0.02246 0.00001 0.00000 0.00291 0.00291 -0.01954 D14 -3.03960 0.00000 0.00000 0.00187 0.00187 -3.03773 D15 2.99160 0.00004 0.00000 0.00612 0.00612 2.99772 D16 -0.02554 0.00003 0.00000 0.00507 0.00508 -0.02047 D17 1.87595 0.00004 0.00000 0.00051 0.00051 1.87646 D18 -2.79438 0.00006 0.00000 -0.00434 -0.00435 -2.79873 D19 -0.04842 -0.00004 0.00000 0.00147 0.00147 -0.04695 D20 -1.13448 0.00000 0.00000 -0.00280 -0.00280 -1.13728 D21 0.47837 0.00003 0.00000 -0.00765 -0.00765 0.47072 D22 -3.05885 -0.00007 0.00000 -0.00184 -0.00184 -3.06069 D23 0.03582 -0.00002 0.00000 -0.00235 -0.00235 0.03347 D24 -3.11679 -0.00001 0.00000 -0.00194 -0.00194 -3.11873 D25 3.05367 -0.00001 0.00000 -0.00132 -0.00132 3.05235 D26 -0.09894 0.00000 0.00000 -0.00091 -0.00091 -0.09985 D27 1.03593 -0.00001 0.00000 -0.00179 -0.00179 1.03414 D28 2.89917 0.00019 0.00000 0.00734 0.00734 2.90651 D29 -0.37557 -0.00014 0.00000 0.00090 0.00090 -0.37466 D30 -1.97819 -0.00003 0.00000 -0.00287 -0.00288 -1.98107 D31 -0.11496 0.00017 0.00000 0.00626 0.00626 -0.10870 D32 2.89349 -0.00016 0.00000 -0.00018 -0.00018 2.89331 D33 -0.02376 0.00001 0.00000 0.00051 0.00051 -0.02325 D34 3.12561 0.00001 0.00000 0.00042 0.00042 3.12603 D35 3.12933 0.00000 0.00000 0.00007 0.00007 3.12941 D36 -0.00448 0.00000 0.00000 -0.00001 -0.00001 -0.00449 D37 1.10992 0.00001 0.00000 0.00065 0.00065 1.11057 D38 -1.24347 -0.00001 0.00000 -0.00099 -0.00099 -1.24446 D39 -1.03328 0.00000 0.00000 -0.00004 -0.00004 -1.03331 D40 2.89653 -0.00002 0.00000 -0.00168 -0.00168 2.89484 D41 -3.00426 0.00000 0.00000 0.00033 0.00033 -3.00393 D42 0.92554 -0.00002 0.00000 -0.00132 -0.00132 0.92422 D43 -0.69830 0.00004 0.00000 0.00150 0.00151 -0.69679 D44 -2.87452 -0.00001 0.00000 -0.00057 -0.00058 -2.87511 D45 -0.24527 0.00000 0.00000 -0.00047 -0.00048 -0.24575 D46 0.31779 0.00000 0.00000 -0.00073 -0.00073 0.31706 D47 1.78244 -0.00002 0.00000 -0.00092 -0.00092 1.78152 D48 2.34550 -0.00002 0.00000 -0.00117 -0.00117 2.34433 Item Value Threshold Converged? Maximum Force 0.000825 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.012086 0.001800 NO RMS Displacement 0.002932 0.001200 NO Predicted change in Energy=-3.377756D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.486983 -1.231855 0.191420 2 6 0 1.385248 -1.416713 -0.573651 3 6 0 0.474976 -0.317135 -0.883064 4 6 0 0.791565 0.997883 -0.332306 5 6 0 1.978106 1.122970 0.508658 6 6 0 2.793562 0.069659 0.748821 7 1 0 3.170125 -2.051573 0.414417 8 1 0 1.139636 -2.394367 -0.987306 9 6 0 -0.706922 -0.556041 -1.542264 10 6 0 -0.072387 2.049324 -0.475191 11 1 0 2.185151 2.107898 0.928138 12 1 0 3.686361 0.162531 1.363348 13 16 0 -2.066537 -0.213849 0.312545 14 8 0 -1.727623 1.185583 0.497514 15 8 0 -1.841124 -1.340189 1.157324 16 1 0 -1.256845 0.220304 -2.061231 17 1 0 -0.970554 -1.549000 -1.883967 18 1 0 0.031636 2.963864 0.096031 19 1 0 -0.837543 2.105682 -1.241678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354004 0.000000 3 C 2.457519 1.460618 0.000000 4 C 2.849642 2.498195 1.460423 0.000000 5 C 2.429978 2.823626 2.504035 1.459708 0.000000 6 C 1.448663 2.437537 2.861556 2.457321 1.353555 7 H 1.090114 2.136612 3.457681 3.938822 3.392272 8 H 2.134520 1.089607 2.183468 3.472397 3.913132 9 C 3.696406 2.460923 1.374229 2.474701 3.772895 10 C 4.214366 3.761358 2.462945 1.368342 2.455731 11 H 3.433337 3.913834 3.476483 2.182414 1.090373 12 H 2.180879 3.397219 3.948347 3.457296 2.138007 13 S 4.667499 3.761256 2.810594 3.170627 4.264350 14 O 4.868326 4.196344 3.002599 2.658974 3.706275 15 O 4.435901 3.662186 3.251791 3.823170 4.590691 16 H 4.604286 3.445776 2.162434 2.791021 4.228953 17 H 4.045043 2.698932 2.146825 3.464005 4.643132 18 H 4.862292 4.633594 3.452554 2.150825 2.710701 19 H 4.923961 4.218332 2.778732 2.169832 3.457930 6 7 8 9 10 6 C 0.000000 7 H 2.180195 0.000000 8 H 3.438173 2.491028 0.000000 9 C 4.230126 4.593116 2.664057 0.000000 10 C 3.692012 5.303079 4.634399 2.886037 0.000000 11 H 2.134651 4.305261 5.003240 4.643656 2.658805 12 H 1.087822 2.463580 4.306868 5.316001 4.590033 13 S 4.887871 5.550697 4.089477 2.325073 3.117550 14 O 4.663643 5.871458 4.820986 2.869804 2.105234 15 O 4.861570 5.115721 3.820427 3.031349 4.157203 16 H 4.932027 5.557726 3.705798 1.083722 2.695140 17 H 4.870339 4.762391 2.443675 1.082696 3.967278 18 H 4.053492 5.925039 5.577806 3.952115 1.083281 19 H 4.614369 6.007231 4.921827 2.681825 1.084500 11 12 13 14 15 11 H 0.000000 12 H 2.495494 0.000000 13 S 4.883268 5.860178 0.000000 14 O 4.043007 5.577413 1.451718 0.000000 15 O 5.305913 5.731815 1.425869 2.612997 0.000000 16 H 4.934235 6.013848 2.545369 2.774990 3.624309 17 H 5.589214 5.929693 2.794365 3.704396 3.170323 18 H 2.462257 4.776042 3.814062 2.533469 4.812322 19 H 3.720858 5.570252 3.050616 2.159540 4.316991 16 17 18 19 16 H 0.000000 17 H 1.801061 0.000000 18 H 3.720361 5.028988 0.000000 19 H 2.098126 3.713075 1.811467 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.514681 -1.172775 -0.230726 2 6 0 -1.426216 -1.402442 0.541170 3 6 0 -0.489222 -0.334507 0.880231 4 6 0 -0.763966 0.998914 0.351705 5 6 0 -1.938079 1.172620 -0.498020 6 6 0 -2.779723 0.146998 -0.766056 7 1 0 -3.217819 -1.968921 -0.475870 8 1 0 -1.211761 -2.394140 0.938394 9 6 0 0.678953 -0.618416 1.546013 10 6 0 0.127084 2.023159 0.522913 11 1 0 -2.113724 2.170630 -0.900560 12 1 0 -3.663389 0.276110 -1.387203 13 16 0 2.066097 -0.279103 -0.288834 14 8 0 1.767671 1.132410 -0.450254 15 8 0 1.818332 -1.382655 -1.157102 16 1 0 1.244752 0.132494 2.084957 17 1 0 0.911725 -1.624553 1.871181 18 1 0 0.054010 2.950828 -0.031695 19 1 0 0.885732 2.043863 1.297616 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6577532 0.8105880 0.6885293 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0473107406 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO unfrozen TS PM6 to TS ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000195 0.000419 -0.000444 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) = -0.540815073981E-02 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007640 -0.000012439 -0.000007682 2 6 0.000006034 0.000000181 0.000004837 3 6 0.000008808 -0.000013702 -0.000025136 4 6 -0.000071006 0.000053592 0.000012795 5 6 0.000016841 -0.000010176 0.000020983 6 6 -0.000004442 0.000020421 0.000002296 7 1 0.000000176 -0.000000323 0.000000202 8 1 -0.000000035 -0.000000891 0.000000549 9 6 0.000048246 -0.000019907 -0.000043464 10 6 0.000109803 -0.000017254 -0.000060788 11 1 0.000000015 0.000000501 0.000000118 12 1 0.000001136 0.000000196 -0.000000415 13 16 -0.000047417 0.000066166 0.000079484 14 8 -0.000028763 -0.000039183 0.000032742 15 8 -0.000001451 -0.000011301 0.000012932 16 1 -0.000006368 0.000012902 -0.000010234 17 1 0.000013404 -0.000016029 -0.000029869 18 1 -0.000021747 -0.000019037 0.000009690 19 1 -0.000015594 0.000006285 0.000000961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109803 RMS 0.000029845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106590 RMS 0.000015202 Search for a saddle point. Step number 3 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.01912 0.00284 0.00630 0.00824 0.01052 Eigenvalues --- 0.01226 0.01315 0.01585 0.01886 0.02035 Eigenvalues --- 0.02088 0.02277 0.02322 0.02780 0.02989 Eigenvalues --- 0.03064 0.03157 0.04106 0.04552 0.05045 Eigenvalues --- 0.05610 0.06132 0.06529 0.08461 0.10344 Eigenvalues --- 0.10856 0.10938 0.11103 0.11163 0.13767 Eigenvalues --- 0.14767 0.14959 0.16454 0.23888 0.25968 Eigenvalues --- 0.26137 0.26229 0.27176 0.27305 0.27733 Eigenvalues --- 0.28012 0.32019 0.36887 0.39313 0.41958 Eigenvalues --- 0.44516 0.50937 0.60890 0.64041 0.64676 Eigenvalues --- 0.71058 Eigenvectors required to have negative eigenvalues: R16 R13 D29 D32 D21 1 0.66799 0.45673 0.27269 0.23139 -0.22052 D18 R21 A22 D15 D20 1 -0.16575 0.15318 -0.10253 0.08904 -0.08752 RFO step: Lambda0=3.135180575D-07 Lambda=-4.74307642D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00114101 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55870 0.00000 0.00000 0.00004 0.00004 2.55874 R2 2.73758 0.00001 0.00000 -0.00005 -0.00005 2.73753 R3 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76017 0.00000 0.00000 -0.00006 -0.00006 2.76010 R5 2.05906 0.00000 0.00000 -0.00001 -0.00001 2.05905 R6 2.75980 0.00002 0.00000 -0.00018 -0.00018 2.75962 R7 2.59692 0.00000 0.00000 0.00011 0.00011 2.59702 R8 2.75845 0.00002 0.00000 -0.00010 -0.00010 2.75835 R9 2.58579 -0.00006 0.00000 0.00019 0.00019 2.58598 R10 2.55785 -0.00001 0.00000 0.00005 0.00005 2.55789 R11 2.06051 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05569 0.00000 0.00000 -0.00001 -0.00001 2.05568 R13 4.39375 0.00011 0.00000 0.00133 0.00133 4.39508 R14 2.04794 0.00002 0.00000 0.00001 0.00001 2.04794 R15 2.04600 0.00002 0.00000 0.00001 0.00001 2.04601 R16 3.97832 0.00002 0.00000 -0.00444 -0.00444 3.97388 R17 2.04710 -0.00001 0.00000 -0.00001 -0.00001 2.04709 R18 2.04941 0.00001 0.00000 0.00008 0.00008 2.04949 R19 2.74335 -0.00003 0.00000 0.00020 0.00020 2.74355 R20 2.69450 0.00002 0.00000 0.00001 0.00001 2.69452 R21 4.08094 0.00002 0.00000 0.00062 0.00062 4.08156 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12097 0.00000 0.00000 -0.00001 -0.00001 2.12096 A3 2.05358 0.00000 0.00000 0.00002 0.00002 2.05359 A4 2.12235 0.00000 0.00000 -0.00003 -0.00003 2.12232 A5 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04268 0.00000 0.00000 0.00003 0.00003 2.04271 A7 2.05203 0.00000 0.00000 0.00002 0.00002 2.05206 A8 2.10218 0.00000 0.00000 0.00007 0.00007 2.10225 A9 2.12220 -0.00001 0.00000 -0.00013 -0.00013 2.12206 A10 2.06081 -0.00001 0.00000 0.00005 0.00005 2.06087 A11 2.11256 0.00001 0.00000 -0.00013 -0.00013 2.11243 A12 2.10313 0.00000 0.00000 0.00005 0.00005 2.10318 A13 2.12380 0.00000 0.00000 -0.00004 -0.00004 2.12377 A14 2.04137 0.00000 0.00000 0.00004 0.00004 2.04141 A15 2.11796 0.00000 0.00000 -0.00001 -0.00001 2.11796 A16 2.09829 0.00000 0.00000 -0.00002 -0.00002 2.09827 A17 2.05754 0.00000 0.00000 0.00003 0.00003 2.05757 A18 2.12733 0.00000 0.00000 -0.00001 -0.00001 2.12732 A19 1.66561 -0.00002 0.00000 -0.00043 -0.00043 1.66518 A20 2.14313 0.00000 0.00000 0.00005 0.00005 2.14318 A21 2.11794 0.00000 0.00000 -0.00006 -0.00006 2.11787 A22 1.55065 0.00000 0.00000 -0.00041 -0.00041 1.55024 A23 1.81766 0.00003 0.00000 0.00111 0.00111 1.81876 A24 1.96308 0.00000 0.00000 -0.00006 -0.00006 1.96302 A25 1.70411 0.00000 0.00000 0.00014 0.00014 1.70425 A26 2.13296 0.00000 0.00000 -0.00004 -0.00004 2.13292 A27 2.16422 0.00001 0.00000 -0.00005 -0.00005 2.16417 A28 1.74999 -0.00003 0.00000 -0.00188 -0.00188 1.74811 A29 1.97856 -0.00001 0.00000 0.00003 0.00003 1.97859 A30 1.67800 0.00000 0.00000 -0.00014 -0.00014 1.67787 A31 1.83789 0.00001 0.00000 0.00002 0.00002 1.83792 A32 2.27718 0.00000 0.00000 -0.00002 -0.00002 2.27716 A33 2.11787 0.00000 0.00000 0.00033 0.00033 2.11820 A34 1.98704 0.00000 0.00000 -0.00008 -0.00008 1.98696 D1 0.01474 0.00000 0.00000 0.00000 0.00000 0.01474 D2 -3.12843 0.00000 0.00000 0.00006 0.00006 -3.12837 D3 -3.13222 0.00000 0.00000 -0.00004 -0.00004 -3.13227 D4 0.00779 0.00000 0.00000 0.00002 0.00002 0.00781 D5 -0.00131 0.00000 0.00000 -0.00021 -0.00021 -0.00153 D6 3.13289 0.00000 0.00000 -0.00020 -0.00020 3.13269 D7 -3.13774 0.00000 0.00000 -0.00017 -0.00017 -3.13791 D8 -0.00354 0.00000 0.00000 -0.00016 -0.00016 -0.00370 D9 -0.00363 0.00000 0.00000 0.00052 0.00052 -0.00311 D10 -3.02239 0.00000 0.00000 0.00091 0.00091 -3.02148 D11 3.13947 0.00000 0.00000 0.00046 0.00046 3.13993 D12 0.12071 0.00000 0.00000 0.00085 0.00085 0.12156 D13 -0.01954 0.00000 0.00000 -0.00082 -0.00082 -0.02037 D14 -3.03773 0.00000 0.00000 -0.00063 -0.00063 -3.03836 D15 2.99772 0.00000 0.00000 -0.00120 -0.00120 2.99652 D16 -0.02047 0.00000 0.00000 -0.00101 -0.00101 -0.02148 D17 1.87646 0.00001 0.00000 0.00088 0.00088 1.87733 D18 -2.79873 0.00000 0.00000 0.00011 0.00011 -2.79862 D19 -0.04695 -0.00001 0.00000 -0.00015 -0.00015 -0.04711 D20 -1.13728 0.00001 0.00000 0.00127 0.00127 -1.13601 D21 0.47072 0.00000 0.00000 0.00051 0.00051 0.47122 D22 -3.06069 -0.00001 0.00000 0.00024 0.00024 -3.06045 D23 0.03347 0.00000 0.00000 0.00065 0.00065 0.03412 D24 -3.11873 0.00000 0.00000 0.00052 0.00052 -3.11821 D25 3.05235 0.00000 0.00000 0.00045 0.00045 3.05280 D26 -0.09985 0.00000 0.00000 0.00032 0.00032 -0.09953 D27 1.03414 0.00002 0.00000 0.00145 0.00145 1.03559 D28 2.90651 -0.00001 0.00000 -0.00078 -0.00078 2.90573 D29 -0.37466 0.00002 0.00000 -0.00140 -0.00140 -0.37607 D30 -1.98107 0.00002 0.00000 0.00165 0.00165 -1.97942 D31 -0.10870 -0.00001 0.00000 -0.00058 -0.00058 -0.10928 D32 2.89331 0.00002 0.00000 -0.00121 -0.00121 2.89211 D33 -0.02325 0.00000 0.00000 -0.00013 -0.00013 -0.02338 D34 3.12603 0.00000 0.00000 -0.00014 -0.00014 3.12589 D35 3.12941 0.00000 0.00000 0.00000 0.00000 3.12941 D36 -0.00449 0.00000 0.00000 -0.00001 -0.00001 -0.00450 D37 1.11057 0.00000 0.00000 -0.00026 -0.00026 1.11031 D38 -1.24446 0.00000 0.00000 -0.00018 -0.00018 -1.24464 D39 -1.03331 0.00000 0.00000 -0.00026 -0.00026 -1.03357 D40 2.89484 0.00000 0.00000 -0.00017 -0.00017 2.89467 D41 -3.00393 0.00000 0.00000 -0.00017 -0.00017 -3.00411 D42 0.92422 0.00000 0.00000 -0.00009 -0.00009 0.92413 D43 -0.69679 0.00000 0.00000 -0.00060 -0.00060 -0.69739 D44 -2.87511 0.00000 0.00000 -0.00005 -0.00005 -2.87516 D45 -0.24575 0.00000 0.00000 0.00022 0.00022 -0.24552 D46 0.31706 0.00000 0.00000 0.00039 0.00039 0.31744 D47 1.78152 0.00000 0.00000 0.00011 0.00011 1.78163 D48 2.34433 0.00000 0.00000 0.00027 0.00027 2.34460 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.003486 0.001800 NO RMS Displacement 0.001141 0.001200 YES Predicted change in Energy=-8.039239D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.487173 -1.231882 0.190966 2 6 0 1.385736 -1.416758 -0.574568 3 6 0 0.475114 -0.317390 -0.883538 4 6 0 0.791298 0.997478 -0.332437 5 6 0 1.977232 1.122550 0.509296 6 6 0 2.792988 0.069396 0.749267 7 1 0 3.170585 -2.051450 0.413681 8 1 0 1.140659 -2.394269 -0.988862 9 6 0 -0.707052 -0.556437 -1.542324 10 6 0 -0.072854 2.048839 -0.475656 11 1 0 2.183695 2.107314 0.929443 12 1 0 3.685443 0.162269 1.364284 13 16 0 -2.065732 -0.212416 0.313712 14 8 0 -1.725779 1.187013 0.497599 15 8 0 -1.840358 -1.338380 1.159013 16 1 0 -1.257301 0.219816 -2.061090 17 1 0 -0.970526 -1.549408 -1.884131 18 1 0 0.030314 2.963041 0.096252 19 1 0 -0.836824 2.105652 -1.243350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354025 0.000000 3 C 2.457485 1.460584 0.000000 4 C 2.849559 2.498103 1.460329 0.000000 5 C 2.429964 2.823599 2.503951 1.459656 0.000000 6 C 1.448637 2.437529 2.861502 2.457271 1.353579 7 H 1.090113 2.136623 3.457644 3.938738 3.392272 8 H 2.134533 1.089601 2.183453 3.472303 3.913099 9 C 3.696429 2.460989 1.374285 2.474577 3.772734 10 C 4.214411 3.761334 2.462860 1.368442 2.455809 11 H 3.433319 3.913805 3.476397 2.182394 1.090372 12 H 2.180869 3.397223 3.948290 3.457241 2.138020 13 S 4.667261 3.761930 2.810752 3.169223 4.262153 14 O 4.867652 4.196509 3.002449 2.657171 3.703590 15 O 4.435761 3.663213 3.252053 3.821815 4.588278 16 H 4.604374 3.445833 2.162517 2.791013 4.228949 17 H 4.045062 2.698985 2.146842 3.463871 4.642965 18 H 4.862356 4.633552 3.452399 2.150886 2.710812 19 H 4.923956 4.218342 2.778808 2.169929 3.457913 6 7 8 9 10 6 C 0.000000 7 H 2.180180 0.000000 8 H 3.438157 2.491034 0.000000 9 C 4.230051 4.593157 2.664204 0.000000 10 C 3.692111 5.303131 4.634350 2.885732 0.000000 11 H 2.134669 4.305262 5.003205 4.643449 2.658898 12 H 1.087818 2.463591 4.306868 5.315912 4.590134 13 S 4.886337 5.550771 4.091226 2.325775 3.115757 14 O 4.661722 5.871036 4.821993 2.870315 2.102886 15 O 4.859796 5.116008 3.822922 3.032003 4.155655 16 H 4.932096 5.557815 3.705850 1.083725 2.694780 17 H 4.870251 4.762435 2.443849 1.082702 3.966989 18 H 4.053637 5.925131 5.577733 3.951628 1.083276 19 H 4.614368 6.007210 4.921838 2.681966 1.084541 11 12 13 14 15 11 H 0.000000 12 H 2.495503 0.000000 13 S 4.880359 5.858337 0.000000 14 O 4.039483 5.575174 1.451822 0.000000 15 O 5.302688 5.729621 1.425876 2.613084 0.000000 16 H 4.934206 6.013919 2.545598 2.775218 3.624499 17 H 5.589000 5.929594 2.795986 3.705542 3.172044 18 H 2.462422 4.776211 3.811066 2.529667 4.809480 19 H 3.720828 5.570223 3.050917 2.159871 4.317381 16 17 18 19 16 H 0.000000 17 H 1.801029 0.000000 18 H 3.719860 5.028498 0.000000 19 H 2.098065 3.713212 1.811512 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515535 -1.171024 -0.231144 2 6 0 -1.427743 -1.401953 0.541360 3 6 0 -0.489606 -0.335153 0.880685 4 6 0 -0.762730 0.998579 0.352365 5 6 0 -1.935886 1.173619 -0.498318 6 6 0 -2.778605 0.148970 -0.766828 7 1 0 -3.219536 -1.966330 -0.476535 8 1 0 -1.214730 -2.393862 0.938815 9 6 0 0.678449 -0.620463 1.546196 10 6 0 0.129313 2.021923 0.524584 11 1 0 -2.110036 2.171789 -0.901106 12 1 0 -3.661671 0.279092 -1.388609 13 16 0 2.065430 -0.279569 -0.289371 14 8 0 1.767147 1.132268 -0.449143 15 8 0 1.817019 -1.382135 -1.158717 16 1 0 1.245062 0.129638 2.085417 17 1 0 0.910162 -1.626950 1.871059 18 1 0 0.057980 2.949557 -0.030299 19 1 0 0.886610 2.042117 1.300678 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575409 0.8107982 0.6888952 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0652495782 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO unfrozen TS PM6 to TS ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000349 0.000013 0.000302 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) = -0.540825079486E-02 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001660 0.000002337 0.000002901 2 6 -0.000002961 0.000001822 -0.000002009 3 6 0.000014101 0.000004680 0.000002213 4 6 0.000014598 -0.000017359 0.000000791 5 6 -0.000004445 0.000001794 -0.000003385 6 6 0.000001660 -0.000004208 -0.000000516 7 1 0.000000089 0.000000094 -0.000000200 8 1 0.000000485 0.000000202 -0.000000697 9 6 -0.000015097 -0.000000453 0.000007295 10 6 -0.000019437 0.000006020 0.000004854 11 1 -0.000000219 -0.000000174 0.000000324 12 1 -0.000000308 -0.000000094 0.000000111 13 16 -0.000006212 -0.000015171 -0.000002199 14 8 0.000006921 0.000020980 -0.000000855 15 8 0.000000423 -0.000001053 0.000001765 16 1 0.000002183 -0.000000224 -0.000004929 17 1 0.000003002 -0.000001873 -0.000004969 18 1 0.000002507 0.000003809 -0.000000503 19 1 0.000001050 -0.000001127 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020980 RMS 0.000006496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017889 RMS 0.000003089 Search for a saddle point. Step number 4 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02016 0.00287 0.00635 0.00824 0.01056 Eigenvalues --- 0.01272 0.01328 0.01580 0.01883 0.02035 Eigenvalues --- 0.02087 0.02277 0.02321 0.02780 0.02989 Eigenvalues --- 0.03063 0.03161 0.04104 0.04539 0.05047 Eigenvalues --- 0.05610 0.06096 0.06528 0.08461 0.10344 Eigenvalues --- 0.10856 0.10938 0.11103 0.11163 0.13768 Eigenvalues --- 0.14767 0.14959 0.16454 0.23887 0.25968 Eigenvalues --- 0.26137 0.26229 0.27176 0.27305 0.27733 Eigenvalues --- 0.28012 0.32015 0.36883 0.39314 0.41958 Eigenvalues --- 0.44515 0.50936 0.60890 0.64039 0.64675 Eigenvalues --- 0.71058 Eigenvectors required to have negative eigenvalues: R16 R13 D29 D32 D21 1 0.67743 0.43793 0.27469 0.23387 -0.21807 D18 R21 A22 D20 D15 1 -0.16383 0.15044 -0.09689 -0.09273 0.09196 RFO step: Lambda0=4.034108018D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007172 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55874 0.00000 0.00000 0.00000 0.00000 2.55873 R2 2.73753 0.00000 0.00000 0.00000 0.00000 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76010 0.00000 0.00000 0.00001 0.00001 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75962 0.00000 0.00000 0.00001 0.00001 2.75963 R7 2.59702 0.00001 0.00000 -0.00002 -0.00002 2.59701 R8 2.75835 0.00000 0.00000 0.00000 0.00000 2.75835 R9 2.58598 0.00002 0.00000 0.00000 0.00000 2.58598 R10 2.55789 0.00000 0.00000 0.00000 0.00000 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 4.39508 0.00000 0.00000 0.00029 0.00029 4.39537 R14 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R15 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R16 3.97388 0.00000 0.00000 0.00029 0.00029 3.97417 R17 2.04709 0.00000 0.00000 0.00001 0.00001 2.04710 R18 2.04949 0.00000 0.00000 -0.00001 -0.00001 2.04948 R19 2.74355 0.00002 0.00000 0.00000 0.00000 2.74355 R20 2.69452 0.00000 0.00000 -0.00001 -0.00001 2.69451 R21 4.08156 0.00000 0.00000 -0.00005 -0.00005 4.08152 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12232 0.00000 0.00000 0.00000 0.00000 2.12233 A5 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05206 0.00000 0.00000 -0.00001 -0.00001 2.05205 A8 2.10225 0.00000 0.00000 0.00000 0.00000 2.10224 A9 2.12206 0.00000 0.00000 0.00001 0.00001 2.12208 A10 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 A11 2.11243 0.00000 0.00000 0.00001 0.00001 2.11244 A12 2.10318 0.00000 0.00000 0.00000 0.00000 2.10318 A13 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A14 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A15 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 1.66518 0.00000 0.00000 0.00000 0.00000 1.66518 A20 2.14318 0.00000 0.00000 0.00001 0.00001 2.14319 A21 2.11787 0.00000 0.00000 -0.00001 -0.00001 2.11787 A22 1.55024 0.00000 0.00000 -0.00006 -0.00006 1.55018 A23 1.81876 0.00000 0.00000 0.00007 0.00007 1.81883 A24 1.96302 0.00000 0.00000 -0.00001 -0.00001 1.96301 A25 1.70425 0.00000 0.00000 0.00003 0.00003 1.70428 A26 2.13292 0.00000 0.00000 0.00001 0.00001 2.13293 A27 2.16417 0.00000 0.00000 -0.00001 -0.00001 2.16415 A28 1.74811 0.00000 0.00000 0.00011 0.00011 1.74821 A29 1.97859 0.00000 0.00000 0.00001 0.00001 1.97859 A30 1.67787 0.00000 0.00000 -0.00002 -0.00002 1.67785 A31 1.83792 0.00000 0.00000 0.00002 0.00002 1.83794 A32 2.27716 0.00000 0.00000 0.00000 0.00000 2.27716 A33 2.11820 0.00000 0.00000 -0.00004 -0.00004 2.11817 A34 1.98696 0.00000 0.00000 0.00002 0.00002 1.98698 D1 0.01474 0.00000 0.00000 -0.00002 -0.00002 0.01472 D2 -3.12837 0.00000 0.00000 -0.00003 -0.00003 -3.12840 D3 -3.13227 0.00000 0.00000 0.00000 0.00000 -3.13227 D4 0.00781 0.00000 0.00000 -0.00002 -0.00002 0.00780 D5 -0.00153 0.00000 0.00000 -0.00001 -0.00001 -0.00154 D6 3.13269 0.00000 0.00000 -0.00001 -0.00001 3.13267 D7 -3.13791 0.00000 0.00000 -0.00003 -0.00003 -3.13794 D8 -0.00370 0.00000 0.00000 -0.00003 -0.00003 -0.00372 D9 -0.00311 0.00000 0.00000 0.00004 0.00004 -0.00308 D10 -3.02148 0.00000 0.00000 0.00000 0.00000 -3.02148 D11 3.13993 0.00000 0.00000 0.00005 0.00005 3.13998 D12 0.12156 0.00000 0.00000 0.00002 0.00002 0.12158 D13 -0.02037 0.00000 0.00000 -0.00003 -0.00003 -0.02039 D14 -3.03836 0.00000 0.00000 -0.00006 -0.00006 -3.03842 D15 2.99652 0.00000 0.00000 0.00001 0.00001 2.99653 D16 -0.02148 0.00000 0.00000 -0.00003 -0.00003 -0.02151 D17 1.87733 0.00000 0.00000 0.00004 0.00004 1.87737 D18 -2.79862 0.00000 0.00000 -0.00003 -0.00003 -2.79865 D19 -0.04711 0.00000 0.00000 -0.00004 -0.00004 -0.04715 D20 -1.13601 0.00000 0.00000 0.00001 0.00001 -1.13600 D21 0.47122 0.00000 0.00000 -0.00006 -0.00006 0.47116 D22 -3.06045 0.00000 0.00000 -0.00007 -0.00007 -3.06053 D23 0.03412 0.00000 0.00000 -0.00001 -0.00001 0.03411 D24 -3.11821 0.00000 0.00000 0.00001 0.00001 -3.11819 D25 3.05280 0.00000 0.00000 0.00003 0.00003 3.05283 D26 -0.09953 0.00000 0.00000 0.00005 0.00005 -0.09947 D27 1.03559 0.00000 0.00000 0.00001 0.00001 1.03560 D28 2.90573 0.00000 0.00000 0.00016 0.00016 2.90589 D29 -0.37607 0.00000 0.00000 0.00017 0.00017 -0.37589 D30 -1.97942 0.00000 0.00000 -0.00003 -0.00003 -1.97945 D31 -0.10928 0.00000 0.00000 0.00012 0.00012 -0.10916 D32 2.89211 0.00000 0.00000 0.00014 0.00014 2.89224 D33 -0.02338 0.00000 0.00000 0.00003 0.00003 -0.02336 D34 3.12589 0.00000 0.00000 0.00002 0.00002 3.12592 D35 3.12941 0.00000 0.00000 0.00001 0.00001 3.12942 D36 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00449 D37 1.11031 0.00000 0.00000 0.00006 0.00006 1.11037 D38 -1.24464 0.00000 0.00000 0.00006 0.00006 -1.24458 D39 -1.03357 0.00000 0.00000 0.00006 0.00006 -1.03352 D40 2.89467 0.00000 0.00000 0.00005 0.00005 2.89472 D41 -3.00411 0.00000 0.00000 0.00008 0.00008 -3.00403 D42 0.92413 0.00000 0.00000 0.00008 0.00008 0.92421 D43 -0.69739 0.00000 0.00000 0.00011 0.00011 -0.69727 D44 -2.87516 0.00000 0.00000 0.00007 0.00007 -2.87510 D45 -0.24552 0.00000 0.00000 -0.00009 -0.00009 -0.24562 D46 0.31744 0.00000 0.00000 -0.00010 -0.00010 0.31735 D47 1.78163 0.00000 0.00000 -0.00008 -0.00008 1.78155 D48 2.34460 0.00000 0.00000 -0.00009 -0.00009 2.34451 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000318 0.001800 YES RMS Displacement 0.000072 0.001200 YES Predicted change in Energy=-3.586271D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,9) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4597 -DE/DX = 0.0 ! ! R9 R(4,10) 1.3684 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0878 -DE/DX = 0.0 ! ! R13 R(9,13) 2.3258 -DE/DX = 0.0 ! ! R14 R(9,16) 1.0837 -DE/DX = 0.0 ! ! R15 R(9,17) 1.0827 -DE/DX = 0.0 ! ! R16 R(10,14) 2.1029 -DE/DX = 0.0 ! ! R17 R(10,18) 1.0833 -DE/DX = 0.0 ! ! R18 R(10,19) 1.0845 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4518 -DE/DX = 0.0 ! ! R20 R(13,15) 1.4259 -DE/DX = 0.0 ! ! R21 R(14,19) 2.1599 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.815 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.5221 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.6622 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6001 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3609 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.0389 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5741 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.45 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.5853 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0789 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.0335 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.5033 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6829 -DE/DX = 0.0 ! ! A14 A(4,5,11) 116.9642 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.35 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2222 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.89 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.8864 -DE/DX = 0.0 ! ! A19 A(3,9,13) 95.4076 -DE/DX = 0.0 ! ! A20 A(3,9,16) 122.7949 -DE/DX = 0.0 ! ! A21 A(3,9,17) 121.3451 -DE/DX = 0.0 ! ! A22 A(13,9,16) 88.8222 -DE/DX = 0.0 ! ! A23 A(13,9,17) 104.2074 -DE/DX = 0.0 ! ! A24 A(16,9,17) 112.4726 -DE/DX = 0.0 ! ! A25 A(4,10,14) 97.6464 -DE/DX = 0.0 ! ! A26 A(4,10,18) 122.2073 -DE/DX = 0.0 ! ! A27 A(4,10,19) 123.9976 -DE/DX = 0.0 ! ! A28 A(14,10,18) 100.1591 -DE/DX = 0.0 ! ! A29 A(18,10,19) 113.3648 -DE/DX = 0.0 ! ! A30 A(9,13,14) 96.1347 -DE/DX = 0.0 ! ! A31 A(9,13,15) 105.3048 -DE/DX = 0.0 ! ! A32 A(14,13,15) 130.4715 -DE/DX = 0.0 ! ! A33 A(10,14,13) 121.364 -DE/DX = 0.0 ! ! A34 A(13,14,19) 113.8443 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.8445 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.2423 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.4656 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.4476 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0874 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.4897 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.789 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.2119 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1784 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) -173.1183 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.9049 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) 6.965 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1668 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) -174.0854 -DE/DX = 0.0 ! ! D15 D(9,3,4,5) 171.688 -DE/DX = 0.0 ! ! D16 D(9,3,4,10) -1.2306 -DE/DX = 0.0 ! ! D17 D(2,3,9,13) 107.5632 -DE/DX = 0.0 ! ! D18 D(2,3,9,16) -160.349 -DE/DX = 0.0 ! ! D19 D(2,3,9,17) -2.6991 -DE/DX = 0.0 ! ! D20 D(4,3,9,13) -65.0887 -DE/DX = 0.0 ! ! D21 D(4,3,9,16) 26.9991 -DE/DX = 0.0 ! ! D22 D(4,3,9,17) -175.351 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 1.9549 -DE/DX = 0.0 ! ! D24 D(3,4,5,11) -178.66 -DE/DX = 0.0 ! ! D25 D(10,4,5,6) 174.9125 -DE/DX = 0.0 ! ! D26 D(10,4,5,11) -5.7024 -DE/DX = 0.0 ! ! D27 D(3,4,10,14) 59.3349 -DE/DX = 0.0 ! ! D28 D(3,4,10,18) 166.4862 -DE/DX = 0.0 ! ! D29 D(3,4,10,19) -21.5469 -DE/DX = 0.0 ! ! D30 D(5,4,10,14) -113.4126 -DE/DX = 0.0 ! ! D31 D(5,4,10,18) -6.2613 -DE/DX = 0.0 ! ! D32 D(5,4,10,19) 165.7056 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -1.3397 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 179.1006 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 179.3021 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) -0.2577 -DE/DX = 0.0 ! ! D37 D(3,9,13,14) 63.6159 -DE/DX = 0.0 ! ! D38 D(3,9,13,15) -71.3126 -DE/DX = 0.0 ! ! D39 D(16,9,13,14) -59.2193 -DE/DX = 0.0 ! ! D40 D(16,9,13,15) 165.8522 -DE/DX = 0.0 ! ! D41 D(17,9,13,14) -172.1227 -DE/DX = 0.0 ! ! D42 D(17,9,13,15) 52.9488 -DE/DX = 0.0 ! ! D43 D(4,10,14,13) -39.9574 -DE/DX = 0.0 ! ! D44 D(18,10,14,13) -164.7347 -DE/DX = 0.0 ! ! D45 D(9,13,14,10) -14.0674 -DE/DX = 0.0 ! ! D46 D(9,13,14,19) 18.1882 -DE/DX = 0.0 ! ! D47 D(15,13,14,10) 102.0798 -DE/DX = 0.0 ! ! D48 D(15,13,14,19) 134.3355 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.487173 -1.231882 0.190966 2 6 0 1.385736 -1.416758 -0.574568 3 6 0 0.475114 -0.317390 -0.883538 4 6 0 0.791298 0.997478 -0.332437 5 6 0 1.977232 1.122550 0.509296 6 6 0 2.792988 0.069396 0.749267 7 1 0 3.170585 -2.051450 0.413681 8 1 0 1.140659 -2.394269 -0.988862 9 6 0 -0.707052 -0.556437 -1.542324 10 6 0 -0.072854 2.048839 -0.475656 11 1 0 2.183695 2.107314 0.929443 12 1 0 3.685443 0.162269 1.364284 13 16 0 -2.065732 -0.212416 0.313712 14 8 0 -1.725779 1.187013 0.497599 15 8 0 -1.840358 -1.338380 1.159013 16 1 0 -1.257301 0.219816 -2.061090 17 1 0 -0.970526 -1.549408 -1.884131 18 1 0 0.030314 2.963041 0.096252 19 1 0 -0.836824 2.105652 -1.243350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354025 0.000000 3 C 2.457485 1.460584 0.000000 4 C 2.849559 2.498103 1.460329 0.000000 5 C 2.429964 2.823599 2.503951 1.459656 0.000000 6 C 1.448637 2.437529 2.861502 2.457271 1.353579 7 H 1.090113 2.136623 3.457644 3.938738 3.392272 8 H 2.134533 1.089601 2.183453 3.472303 3.913099 9 C 3.696429 2.460989 1.374285 2.474577 3.772734 10 C 4.214411 3.761334 2.462860 1.368442 2.455809 11 H 3.433319 3.913805 3.476397 2.182394 1.090372 12 H 2.180869 3.397223 3.948290 3.457241 2.138020 13 S 4.667261 3.761930 2.810752 3.169223 4.262153 14 O 4.867652 4.196509 3.002449 2.657171 3.703590 15 O 4.435761 3.663213 3.252053 3.821815 4.588278 16 H 4.604374 3.445833 2.162517 2.791013 4.228949 17 H 4.045062 2.698985 2.146842 3.463871 4.642965 18 H 4.862356 4.633552 3.452399 2.150886 2.710812 19 H 4.923956 4.218342 2.778808 2.169929 3.457913 6 7 8 9 10 6 C 0.000000 7 H 2.180180 0.000000 8 H 3.438157 2.491034 0.000000 9 C 4.230051 4.593157 2.664204 0.000000 10 C 3.692111 5.303131 4.634350 2.885732 0.000000 11 H 2.134669 4.305262 5.003205 4.643449 2.658898 12 H 1.087818 2.463591 4.306868 5.315912 4.590134 13 S 4.886337 5.550771 4.091226 2.325775 3.115757 14 O 4.661722 5.871036 4.821993 2.870315 2.102886 15 O 4.859796 5.116008 3.822922 3.032003 4.155655 16 H 4.932096 5.557815 3.705850 1.083725 2.694780 17 H 4.870251 4.762435 2.443849 1.082702 3.966989 18 H 4.053637 5.925131 5.577733 3.951628 1.083276 19 H 4.614368 6.007210 4.921838 2.681966 1.084541 11 12 13 14 15 11 H 0.000000 12 H 2.495503 0.000000 13 S 4.880359 5.858337 0.000000 14 O 4.039483 5.575174 1.451822 0.000000 15 O 5.302688 5.729621 1.425876 2.613084 0.000000 16 H 4.934206 6.013919 2.545598 2.775218 3.624499 17 H 5.589000 5.929594 2.795986 3.705542 3.172044 18 H 2.462422 4.776211 3.811066 2.529667 4.809480 19 H 3.720828 5.570223 3.050917 2.159871 4.317381 16 17 18 19 16 H 0.000000 17 H 1.801029 0.000000 18 H 3.719860 5.028498 0.000000 19 H 2.098065 3.713212 1.811512 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515535 -1.171024 -0.231144 2 6 0 -1.427743 -1.401953 0.541360 3 6 0 -0.489606 -0.335153 0.880685 4 6 0 -0.762730 0.998579 0.352365 5 6 0 -1.935886 1.173619 -0.498318 6 6 0 -2.778605 0.148970 -0.766828 7 1 0 -3.219536 -1.966330 -0.476535 8 1 0 -1.214730 -2.393862 0.938815 9 6 0 0.678449 -0.620463 1.546196 10 6 0 0.129313 2.021923 0.524584 11 1 0 -2.110036 2.171789 -0.901106 12 1 0 -3.661671 0.279092 -1.388609 13 16 0 2.065430 -0.279569 -0.289371 14 8 0 1.767147 1.132268 -0.449143 15 8 0 1.817019 -1.382135 -1.158717 16 1 0 1.245062 0.129638 2.085417 17 1 0 0.910162 -1.626950 1.871059 18 1 0 0.057980 2.949557 -0.030299 19 1 0 0.886610 2.042117 1.300678 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575409 0.8107982 0.6888952 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84633 -0.77303 -0.74640 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61061 -0.59127 -0.56410 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45413 -0.43961 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37827 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00813 0.02267 0.03184 0.04513 Alpha virt. eigenvalues -- 0.09321 0.10420 0.14092 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28457 0.29401 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33598 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98977 1 1 C 1S 0.01745 0.28018 -0.16935 0.37493 -0.15797 2 1PX 0.00949 0.07614 -0.03872 0.01536 -0.08770 3 1PY 0.00541 0.07248 -0.03901 0.06649 0.07888 4 1PZ 0.00376 0.03008 -0.01485 -0.00704 -0.07868 5 2 C 1S 0.03680 0.30297 -0.16232 0.15002 -0.36707 6 1PX 0.01454 -0.00725 0.01904 -0.15422 -0.04002 7 1PY 0.01571 0.10460 -0.04556 -0.00651 -0.01963 8 1PZ 0.00064 -0.03299 0.02463 -0.09603 -0.01961 9 3 C 1S 0.09728 0.38046 -0.12678 -0.27196 -0.30997 10 1PX 0.03426 -0.03685 0.04714 -0.15042 -0.04024 11 1PY 0.00678 0.03571 0.01152 -0.08262 0.18563 12 1PZ -0.00917 -0.04392 0.02569 -0.06012 -0.06058 13 4 C 1S 0.06819 0.38382 -0.10969 -0.27889 0.29208 14 1PX 0.02354 -0.01061 0.04871 -0.16612 -0.03750 15 1PY -0.01771 -0.05940 0.03623 -0.04587 0.19155 16 1PZ 0.00482 -0.00585 0.01387 -0.08308 -0.08855 17 5 C 1S 0.02355 0.30724 -0.15146 0.14489 0.38239 18 1PX 0.01037 0.03229 0.00478 -0.13180 0.03105 19 1PY -0.00767 -0.09033 0.05329 -0.10976 0.01349 20 1PZ 0.00674 0.04646 -0.01384 -0.05437 0.01745 21 6 C 1S 0.01505 0.27692 -0.16402 0.36626 0.17674 22 1PX 0.00851 0.09260 -0.04630 0.03902 0.04928 23 1PY -0.00031 -0.00294 0.00635 -0.04770 0.13498 24 1PZ 0.00494 0.06167 -0.03270 0.03947 -0.00471 25 7 H 1S 0.00366 0.08044 -0.05200 0.14333 -0.06411 26 8 H 1S 0.01327 0.09188 -0.05033 0.03754 -0.16769 27 9 C 1S 0.09889 0.18262 -0.02667 -0.30868 -0.30688 28 1PX 0.00115 -0.08344 0.03498 0.07196 0.09603 29 1PY 0.01571 0.03645 0.01517 -0.05434 0.02753 30 1PZ -0.04587 -0.04853 0.01271 0.04141 0.04128 31 10 C 1S 0.04408 0.20570 -0.00361 -0.33846 0.31399 32 1PX 0.00053 -0.05322 0.03963 0.04410 -0.08910 33 1PY -0.02948 -0.08543 0.00445 0.08566 -0.03169 34 1PZ -0.00117 -0.00995 0.00107 -0.01456 -0.04007 35 11 H 1S 0.00664 0.09597 -0.04540 0.03482 0.17744 36 12 H 1S 0.00299 0.07872 -0.04975 0.13847 0.07087 37 13 S 1S 0.62512 -0.05905 0.05840 0.03923 -0.00586 38 1PX -0.12199 -0.02339 -0.01400 0.03445 0.01738 39 1PY 0.01079 0.16724 0.42121 0.08143 -0.00054 40 1PZ -0.18344 0.09980 0.09832 -0.05425 -0.04742 41 1D 0 -0.02559 -0.00852 -0.03371 -0.01125 -0.00119 42 1D+1 0.01121 -0.00766 -0.00701 0.00485 0.00460 43 1D-1 0.04960 -0.02977 -0.05370 -0.00611 0.00755 44 1D+2 -0.08189 0.00796 -0.02461 -0.01971 -0.00526 45 1D-2 -0.00389 -0.01390 -0.03385 -0.00481 -0.00161 46 14 O 1S 0.39514 0.16915 0.59365 0.15451 0.03067 47 1PX 0.02486 -0.01492 0.04289 0.05876 -0.02199 48 1PY -0.23578 -0.03169 -0.17856 -0.06511 0.01467 49 1PZ 0.00749 0.03344 0.04030 -0.03086 0.00264 50 15 O 1S 0.47503 -0.28195 -0.47894 -0.02377 0.05900 51 1PX 0.02955 -0.02665 -0.03268 0.00838 0.00905 52 1PY 0.22481 -0.07531 -0.09056 0.00982 0.01410 53 1PZ 0.14904 -0.05982 -0.10117 -0.01354 -0.00149 54 16 H 1S 0.04547 0.07305 0.00803 -0.13946 -0.09544 55 17 H 1S 0.03503 0.05693 -0.01692 -0.10552 -0.14018 56 18 H 1S 0.01079 0.06885 -0.00174 -0.11759 0.14626 57 19 H 1S 0.02621 0.08192 0.01765 -0.15044 0.09583 6 7 8 9 10 O O O O O Eigenvalues -- -0.90294 -0.84633 -0.77303 -0.74640 -0.71335 1 1 C 1S 0.30188 0.27570 0.10344 -0.14676 0.19182 2 1PX 0.08466 -0.16802 -0.14117 0.00149 -0.04885 3 1PY -0.14293 0.05061 0.14543 0.10891 -0.12682 4 1PZ 0.09580 -0.12549 -0.13063 -0.02701 0.00519 5 2 C 1S 0.28026 -0.19861 -0.29884 0.04901 -0.12704 6 1PX -0.16265 -0.12120 -0.01989 0.15540 -0.18486 7 1PY -0.05311 -0.07510 0.18803 0.06584 -0.06201 8 1PZ -0.08802 -0.06445 -0.06073 0.09166 -0.09871 9 3 C 1S -0.13616 -0.18342 0.20361 0.16177 -0.13086 10 1PX -0.14826 0.22227 -0.01404 -0.04673 0.09431 11 1PY 0.01977 -0.00031 0.30596 -0.10003 0.13130 12 1PZ -0.08518 0.12750 -0.08084 0.02869 0.05404 13 4 C 1S 0.10887 -0.19992 0.21729 -0.14609 0.16044 14 1PX 0.13705 0.17437 0.10165 0.08222 -0.11980 15 1PY 0.14116 0.14449 -0.25719 -0.06327 0.03445 16 1PZ 0.04169 0.06550 0.14592 0.06734 -0.08915 17 5 C 1S -0.30084 -0.17141 -0.28634 -0.07348 0.10648 18 1PX 0.13935 -0.14440 0.05282 -0.15109 0.18571 19 1PY 0.06896 -0.04313 -0.17302 -0.07633 0.08888 20 1PZ 0.07016 -0.08815 0.08589 -0.08116 0.10132 21 6 C 1S -0.26365 0.30220 0.10914 0.16772 -0.18832 22 1PX -0.03377 -0.11955 -0.06544 -0.05364 0.07109 23 1PY -0.20568 -0.15400 -0.22696 0.06320 -0.09169 24 1PZ 0.03405 -0.03766 0.02126 -0.05287 0.07413 25 7 H 1S 0.15052 0.18170 0.05571 -0.11080 0.16353 26 8 H 1S 0.11609 -0.07446 -0.25268 0.02461 -0.06669 27 9 C 1S -0.33200 0.31789 -0.16510 -0.09023 0.23976 28 1PX 0.02959 0.09551 -0.07815 -0.16671 0.10615 29 1PY 0.00327 0.02338 0.14302 -0.01677 0.00501 30 1PZ 0.01045 0.05887 -0.08025 -0.02333 0.13812 31 10 C 1S 0.36728 0.27446 -0.15000 0.12079 -0.20911 32 1PX -0.01726 0.09133 -0.02568 0.14436 -0.10421 33 1PY -0.00272 0.05761 -0.17512 0.07433 -0.11821 34 1PZ -0.00293 0.05001 0.04927 0.02346 -0.07159 35 11 H 1S -0.12569 -0.06555 -0.24986 -0.04251 0.05752 36 12 H 1S -0.12726 0.19353 0.05822 0.12451 -0.15391 37 13 S 1S -0.04024 0.03298 -0.00697 -0.41631 -0.31016 38 1PX 0.01674 -0.03053 -0.00520 -0.01563 -0.02092 39 1PY 0.00275 -0.03433 0.01493 -0.00277 -0.00062 40 1PZ -0.05382 0.07899 -0.02599 -0.08778 -0.00340 41 1D 0 -0.00180 0.00710 -0.00204 -0.00191 0.00133 42 1D+1 0.00519 -0.00551 0.00104 0.00489 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6 C 1S 1.10591 22 1PX 1.06237 23 1PY 0.98569 24 1PZ 1.05509 25 7 H 1S 0.85745 26 8 H 1S 0.83821 27 9 C 1S 1.12810 28 1PX 1.09154 29 1PY 1.17044 30 1PZ 1.13955 31 10 C 1S 1.13724 32 1PX 0.94306 33 1PY 1.02693 34 1PZ 0.99425 35 11 H 1S 0.85648 36 12 H 1S 0.84640 37 13 S 1S 1.87477 38 1PX 0.83044 39 1PY 0.77143 40 1PZ 0.85478 41 1D 0 0.07088 42 1D+1 0.01593 43 1D-1 0.12717 44 1D+2 0.18492 45 1D-2 0.07815 46 14 O 1S 1.88458 47 1PX 1.62491 48 1PY 1.42176 49 1PZ 1.71420 50 15 O 1S 1.87481 51 1PX 1.64453 52 1PY 1.47310 53 1PZ 1.62947 54 16 H 1S 0.82667 55 17 H 1S 0.82640 56 18 H 1S 0.85258 57 19 H 1S 0.84887 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058294 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243016 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808440 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141922 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079275 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 S 4.808465 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.645449 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.621915 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.826671 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.826404 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852580 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.848867 Mulliken charges: 1 1 C -0.058294 2 C -0.243016 3 C 0.191560 4 C -0.141922 5 C -0.079275 6 C -0.209057 7 H 0.142548 8 H 0.161786 9 C -0.529628 10 C -0.101469 11 H 0.143517 12 H 0.153603 13 S 1.191535 14 O -0.645449 15 O -0.621915 16 H 0.173329 17 H 0.173596 18 H 0.147420 19 H 0.151133 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084254 2 C -0.081230 3 C 0.191560 4 C -0.141922 5 C 0.064241 6 C -0.055454 9 C -0.182704 10 C 0.197084 13 S 1.191535 14 O -0.645449 15 O -0.621915 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4336 Y= 1.3981 Z= 2.4957 Tot= 2.8933 N-N= 3.410652495782D+02 E-N=-6.107105396762D+02 KE=-3.438859988333D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166872 -0.910258 2 O -1.097433 -1.073336 3 O -1.081539 -0.901471 4 O -1.015901 -1.014807 5 O -0.989766 -1.004420 6 O -0.902937 -0.910540 7 O -0.846326 -0.860952 8 O -0.773033 -0.778209 9 O -0.746396 -0.663256 10 O -0.713353 -0.678512 11 O -0.633005 -0.623532 12 O -0.610606 -0.581182 13 O -0.591272 -0.608800 14 O -0.564101 -0.457051 15 O -0.542227 -0.411879 16 O -0.534581 -0.438528 17 O -0.527144 -0.524047 18 O -0.517156 -0.439448 19 O -0.510292 -0.510861 20 O -0.496222 -0.483934 21 O -0.478659 -0.444144 22 O -0.454125 -0.442670 23 O -0.439605 -0.332760 24 O -0.433488 -0.429645 25 O -0.424429 -0.287683 26 O -0.399859 -0.381522 27 O -0.378272 -0.372098 28 O -0.341872 -0.293128 29 O -0.310617 -0.335628 30 V -0.035469 -0.293171 31 V -0.008131 -0.172484 32 V 0.022673 -0.138769 33 V 0.031838 -0.272284 34 V 0.045125 -0.197304 35 V 0.093211 -0.224270 36 V 0.104196 -0.046673 37 V 0.140924 -0.216700 38 V 0.143111 -0.210923 39 V 0.158659 -0.229721 40 V 0.169284 -0.198196 41 V 0.181686 -0.213874 42 V 0.187311 -0.207653 43 V 0.193704 -0.211951 44 V 0.206813 -0.223419 45 V 0.208165 -0.236796 46 V 0.212828 -0.253337 47 V 0.214349 -0.248330 48 V 0.214703 -0.242255 49 V 0.223193 -0.221076 50 V 0.224976 -0.220842 51 V 0.226759 -0.233533 52 V 0.233128 -0.242225 53 V 0.284575 -0.064578 54 V 0.294011 -0.120919 55 V 0.300052 -0.096022 56 V 0.305203 -0.103163 57 V 0.335980 -0.038830 Total kinetic energy from orbitals=-3.438859988333D+01 1|1| IMPERIAL COLLEGE-CHWS-261|FTS|RPM6|ZDO|C8H8O2S1|JJR115|23-Feb-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint inte gral=grid=ultrafine pop=full||Site B ENDO unfrozen TS PM6 to TS ex 3 j jr115||0,1|C,2.4871726479,-1.2318823692,0.1909656688|C,1.3857361872,-1 .4167578286,-0.5745680336|C,0.4751142024,-0.3173899245,-0.88353808|C,0 .7912981919,0.9974777002,-0.3324373027|C,1.9772318439,1.1225498006,0.5 092959787|C,2.7929879343,0.0693959321,0.7492667788|H,3.170585087,-2.05 14502172,0.4136808874|H,1.140659377,-2.3942685789,-0.9888620153|C,-0.7 070520059,-0.55643675,-1.5423239449|C,-0.0728544082,2.0488392744,-0.47 56561186|H,2.1836945332,2.1073136049,0.9294432096|H,3.68544334,0.16226 93524,1.364284008|S,-2.0657324448,-0.2124162688,0.3137118807|O,-1.7257 786747,1.1870131241,0.4975992288|O,-1.8403578015,-1.338379829,1.159013 3219|H,-1.2573005871,0.219815648,-2.0610899584|H,-0.9705260648,-1.5494 081266,-1.8841306647|H,0.0303141548,2.9630406352,0.0962517458|H,-0.836 8235125,2.1056518208,-1.2433495904||Version=EM64W-G09RevD.01|State=1-A |HF=-0.0054083|RMSD=5.457e-009|RMSF=6.496e-006|Dipole=0.176603,0.56410 32,-0.9728129|PG=C01 [X(C8H8O2S1)]||@ I LOVE THOSE WHO LONG FOR THE IMPOSSIBLE. -- GOETHE Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 11:50:24 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO unfrozen TS PM6 to TS ex 3 jjr115.chk" --------------------------------------------- Site B ENDO unfrozen TS PM6 to TS ex 3 jjr115 --------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.4871726479,-1.2318823692,0.1909656688 C,0,1.3857361872,-1.4167578286,-0.5745680336 C,0,0.4751142024,-0.3173899245,-0.88353808 C,0,0.7912981919,0.9974777002,-0.3324373027 C,0,1.9772318439,1.1225498006,0.5092959787 C,0,2.7929879343,0.0693959321,0.7492667788 H,0,3.170585087,-2.0514502172,0.4136808874 H,0,1.140659377,-2.3942685789,-0.9888620153 C,0,-0.7070520059,-0.55643675,-1.5423239449 C,0,-0.0728544082,2.0488392744,-0.4756561186 H,0,2.1836945332,2.1073136049,0.9294432096 H,0,3.68544334,0.1622693524,1.364284008 S,0,-2.0657324448,-0.2124162688,0.3137118807 O,0,-1.7257786747,1.1870131241,0.4975992288 O,0,-1.8403578015,-1.338379829,1.1590133219 H,0,-1.2573005871,0.219815648,-2.0610899584 H,0,-0.9705260648,-1.5494081266,-1.8841306647 H,0,0.0303141548,2.9630406352,0.0962517458 H,0,-0.8368235125,2.1056518208,-1.2433495904 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4606 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4597 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.3684 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3536 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0878 calculate D2E/DX2 analytically ! ! R13 R(9,13) 2.3258 calculate D2E/DX2 analytically ! ! R14 R(9,16) 1.0837 calculate D2E/DX2 analytically ! ! R15 R(9,17) 1.0827 calculate D2E/DX2 analytically ! ! R16 R(10,14) 2.1029 calculate D2E/DX2 analytically ! ! R17 R(10,18) 1.0833 calculate D2E/DX2 analytically ! ! R18 R(10,19) 1.0845 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.4518 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.4259 calculate D2E/DX2 analytically ! ! R21 R(14,19) 2.1599 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.815 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.5221 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.6622 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6001 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.3609 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.0389 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5741 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.45 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.5853 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0789 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.0335 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 120.5033 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6829 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 116.9642 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.35 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2222 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.89 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.8864 calculate D2E/DX2 analytically ! ! A19 A(3,9,13) 95.4076 calculate D2E/DX2 analytically ! ! A20 A(3,9,16) 122.7949 calculate D2E/DX2 analytically ! ! A21 A(3,9,17) 121.3451 calculate D2E/DX2 analytically ! ! A22 A(13,9,16) 88.8222 calculate D2E/DX2 analytically ! ! A23 A(13,9,17) 104.2074 calculate D2E/DX2 analytically ! ! A24 A(16,9,17) 112.4726 calculate D2E/DX2 analytically ! ! A25 A(4,10,14) 97.6464 calculate D2E/DX2 analytically ! ! A26 A(4,10,18) 122.2073 calculate D2E/DX2 analytically ! ! A27 A(4,10,19) 123.9976 calculate D2E/DX2 analytically ! ! A28 A(14,10,18) 100.1591 calculate D2E/DX2 analytically ! ! A29 A(18,10,19) 113.3648 calculate D2E/DX2 analytically ! ! A30 A(9,13,14) 96.1347 calculate D2E/DX2 analytically ! ! A31 A(9,13,15) 105.3048 calculate D2E/DX2 analytically ! ! A32 A(14,13,15) 130.4715 calculate D2E/DX2 analytically ! ! A33 A(10,14,13) 121.364 calculate D2E/DX2 analytically ! ! A34 A(13,14,19) 113.8443 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.8445 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.2423 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.4656 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.4476 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0874 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 179.4897 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.789 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -0.2119 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.1784 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) -173.1183 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.9049 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) 6.965 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.1668 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) -174.0854 calculate D2E/DX2 analytically ! ! D15 D(9,3,4,5) 171.688 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,10) -1.2306 calculate D2E/DX2 analytically ! ! D17 D(2,3,9,13) 107.5632 calculate D2E/DX2 analytically ! ! D18 D(2,3,9,16) -160.349 calculate D2E/DX2 analytically ! ! D19 D(2,3,9,17) -2.6991 calculate D2E/DX2 analytically ! ! D20 D(4,3,9,13) -65.0887 calculate D2E/DX2 analytically ! ! D21 D(4,3,9,16) 26.9991 calculate D2E/DX2 analytically ! ! D22 D(4,3,9,17) -175.351 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 1.9549 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,11) -178.66 calculate D2E/DX2 analytically ! ! D25 D(10,4,5,6) 174.9125 calculate D2E/DX2 analytically ! ! D26 D(10,4,5,11) -5.7024 calculate D2E/DX2 analytically ! ! D27 D(3,4,10,14) 59.3349 calculate D2E/DX2 analytically ! ! D28 D(3,4,10,18) 166.4862 calculate D2E/DX2 analytically ! ! D29 D(3,4,10,19) -21.5469 calculate D2E/DX2 analytically ! ! D30 D(5,4,10,14) -113.4126 calculate D2E/DX2 analytically ! ! D31 D(5,4,10,18) -6.2613 calculate D2E/DX2 analytically ! ! D32 D(5,4,10,19) 165.7056 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -1.3397 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) 179.1006 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) 179.3021 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) -0.2577 calculate D2E/DX2 analytically ! ! D37 D(3,9,13,14) 63.6159 calculate D2E/DX2 analytically ! ! D38 D(3,9,13,15) -71.3126 calculate D2E/DX2 analytically ! ! D39 D(16,9,13,14) -59.2193 calculate D2E/DX2 analytically ! ! D40 D(16,9,13,15) 165.8522 calculate D2E/DX2 analytically ! ! D41 D(17,9,13,14) -172.1227 calculate D2E/DX2 analytically ! ! D42 D(17,9,13,15) 52.9488 calculate D2E/DX2 analytically ! ! D43 D(4,10,14,13) -39.9574 calculate D2E/DX2 analytically ! ! D44 D(18,10,14,13) -164.7347 calculate D2E/DX2 analytically ! ! D45 D(9,13,14,10) -14.0674 calculate D2E/DX2 analytically ! ! D46 D(9,13,14,19) 18.1882 calculate D2E/DX2 analytically ! ! D47 D(15,13,14,10) 102.0798 calculate D2E/DX2 analytically ! ! D48 D(15,13,14,19) 134.3355 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.487173 -1.231882 0.190966 2 6 0 1.385736 -1.416758 -0.574568 3 6 0 0.475114 -0.317390 -0.883538 4 6 0 0.791298 0.997478 -0.332437 5 6 0 1.977232 1.122550 0.509296 6 6 0 2.792988 0.069396 0.749267 7 1 0 3.170585 -2.051450 0.413681 8 1 0 1.140659 -2.394269 -0.988862 9 6 0 -0.707052 -0.556437 -1.542324 10 6 0 -0.072854 2.048839 -0.475656 11 1 0 2.183695 2.107314 0.929443 12 1 0 3.685443 0.162269 1.364284 13 16 0 -2.065732 -0.212416 0.313712 14 8 0 -1.725779 1.187013 0.497599 15 8 0 -1.840358 -1.338380 1.159013 16 1 0 -1.257301 0.219816 -2.061090 17 1 0 -0.970526 -1.549408 -1.884131 18 1 0 0.030314 2.963041 0.096252 19 1 0 -0.836824 2.105652 -1.243350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354025 0.000000 3 C 2.457485 1.460584 0.000000 4 C 2.849559 2.498103 1.460329 0.000000 5 C 2.429964 2.823599 2.503951 1.459656 0.000000 6 C 1.448637 2.437529 2.861502 2.457271 1.353579 7 H 1.090113 2.136623 3.457644 3.938738 3.392272 8 H 2.134533 1.089601 2.183453 3.472303 3.913099 9 C 3.696429 2.460989 1.374285 2.474577 3.772734 10 C 4.214411 3.761334 2.462860 1.368442 2.455809 11 H 3.433319 3.913805 3.476397 2.182394 1.090372 12 H 2.180869 3.397223 3.948290 3.457241 2.138020 13 S 4.667261 3.761930 2.810752 3.169223 4.262153 14 O 4.867652 4.196509 3.002449 2.657171 3.703590 15 O 4.435761 3.663213 3.252053 3.821815 4.588278 16 H 4.604374 3.445833 2.162517 2.791013 4.228949 17 H 4.045062 2.698985 2.146842 3.463871 4.642965 18 H 4.862356 4.633552 3.452399 2.150886 2.710812 19 H 4.923956 4.218342 2.778808 2.169929 3.457913 6 7 8 9 10 6 C 0.000000 7 H 2.180180 0.000000 8 H 3.438157 2.491034 0.000000 9 C 4.230051 4.593157 2.664204 0.000000 10 C 3.692111 5.303131 4.634350 2.885732 0.000000 11 H 2.134669 4.305262 5.003205 4.643449 2.658898 12 H 1.087818 2.463591 4.306868 5.315912 4.590134 13 S 4.886337 5.550771 4.091226 2.325775 3.115757 14 O 4.661722 5.871036 4.821993 2.870315 2.102886 15 O 4.859796 5.116008 3.822922 3.032003 4.155655 16 H 4.932096 5.557815 3.705850 1.083725 2.694780 17 H 4.870251 4.762435 2.443849 1.082702 3.966989 18 H 4.053637 5.925131 5.577733 3.951628 1.083276 19 H 4.614368 6.007210 4.921838 2.681966 1.084541 11 12 13 14 15 11 H 0.000000 12 H 2.495503 0.000000 13 S 4.880359 5.858337 0.000000 14 O 4.039483 5.575174 1.451822 0.000000 15 O 5.302688 5.729621 1.425876 2.613084 0.000000 16 H 4.934206 6.013919 2.545598 2.775218 3.624499 17 H 5.589000 5.929594 2.795986 3.705542 3.172044 18 H 2.462422 4.776211 3.811066 2.529667 4.809480 19 H 3.720828 5.570223 3.050917 2.159871 4.317381 16 17 18 19 16 H 0.000000 17 H 1.801029 0.000000 18 H 3.719860 5.028498 0.000000 19 H 2.098065 3.713212 1.811512 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515535 -1.171024 -0.231144 2 6 0 -1.427743 -1.401953 0.541360 3 6 0 -0.489606 -0.335153 0.880685 4 6 0 -0.762730 0.998579 0.352365 5 6 0 -1.935886 1.173619 -0.498318 6 6 0 -2.778605 0.148970 -0.766828 7 1 0 -3.219536 -1.966330 -0.476535 8 1 0 -1.214730 -2.393862 0.938815 9 6 0 0.678449 -0.620463 1.546196 10 6 0 0.129313 2.021923 0.524584 11 1 0 -2.110036 2.171789 -0.901106 12 1 0 -3.661671 0.279092 -1.388609 13 16 0 2.065430 -0.279569 -0.289371 14 8 0 1.767147 1.132268 -0.449143 15 8 0 1.817019 -1.382135 -1.158717 16 1 0 1.245062 0.129638 2.085417 17 1 0 0.910162 -1.626950 1.871059 18 1 0 0.057980 2.949557 -0.030299 19 1 0 0.886610 2.042117 1.300678 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575409 0.8107982 0.6888952 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -4.753671712909 -2.212914706218 -0.436799796481 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.698042446103 -2.649307315195 1.023021984216 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -0.925220530536 -0.633347511635 1.664253524802 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.441350033738 1.887041367805 0.665872446457 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -3.658294540015 2.217818196245 -0.941685420973 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.250802463481 0.281513270803 -1.449095355705 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -6.084041244699 -3.715825217784 -0.900521540654 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -2.295506655701 -4.523744397059 1.774103736124 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 C9 Shell 9 SP 6 bf 27 - 30 1.282083159509 -1.172505507346 2.921887563240 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 C10 Shell 10 SP 6 bf 31 - 34 0.244365923664 3.820881576753 0.991319656868 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 H11 Shell 11 S 6 bf 35 - 35 -3.987391058434 4.104086894490 -1.702843504074 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 -6.919554948506 0.527406539287 -2.624091197468 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 S13 Shell 13 SPD 6 bf 37 - 45 3.903097630078 -0.528309350589 -0.546831418312 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 O14 Shell 14 SP 6 bf 46 - 49 3.339423110836 2.139677093474 -0.848756878956 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 O15 Shell 15 SP 6 bf 50 - 53 3.433667746444 -2.611856495606 -2.189657672493 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 H16 Shell 16 S 6 bf 54 - 54 2.352825541618 0.244979491029 3.940866437448 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 H17 Shell 17 S 6 bf 55 - 55 1.719957333500 -3.074490078473 3.535789133762 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 H18 Shell 18 S 6 bf 56 - 56 0.109567094916 5.573854107078 -0.057256965763 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 1.675450859474 3.859041260636 2.457925390659 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0652495782 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: "\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site B\endo\Site B ENDO unfrozen TS PM6 to TS ex 3 jjr115.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) = -0.540825079128E-02 A.U. after 2 cycles NFock= 1 Conv=0.60D-09 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.91D-05 Max=9.23D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.28D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.31D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84633 -0.77303 -0.74640 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61061 -0.59127 -0.56410 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45413 -0.43961 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37827 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00813 0.02267 0.03184 0.04513 Alpha virt. eigenvalues -- 0.09321 0.10420 0.14092 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28457 0.29401 Alpha virt. eigenvalues -- 0.30005 0.30520 0.33598 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98977 1 1 C 1S 0.01745 0.28018 -0.16935 0.37493 -0.15797 2 1PX 0.00949 0.07614 -0.03872 0.01536 -0.08770 3 1PY 0.00541 0.07248 -0.03901 0.06649 0.07888 4 1PZ 0.00376 0.03008 -0.01485 -0.00704 -0.07868 5 2 C 1S 0.03680 0.30297 -0.16232 0.15002 -0.36707 6 1PX 0.01454 -0.00725 0.01904 -0.15422 -0.04002 7 1PY 0.01571 0.10460 -0.04556 -0.00651 -0.01963 8 1PZ 0.00064 -0.03299 0.02463 -0.09603 -0.01961 9 3 C 1S 0.09728 0.38046 -0.12678 -0.27196 -0.30997 10 1PX 0.03426 -0.03685 0.04714 -0.15042 -0.04024 11 1PY 0.00678 0.03571 0.01152 -0.08262 0.18563 12 1PZ -0.00917 -0.04392 0.02569 -0.06012 -0.06058 13 4 C 1S 0.06819 0.38382 -0.10969 -0.27889 0.29208 14 1PX 0.02354 -0.01061 0.04871 -0.16612 -0.03750 15 1PY -0.01771 -0.05940 0.03623 -0.04587 0.19155 16 1PZ 0.00482 -0.00585 0.01387 -0.08308 -0.08855 17 5 C 1S 0.02355 0.30724 -0.15146 0.14489 0.38239 18 1PX 0.01037 0.03229 0.00478 -0.13180 0.03105 19 1PY -0.00767 -0.09033 0.05329 -0.10976 0.01349 20 1PZ 0.00674 0.04646 -0.01384 -0.05437 0.01745 21 6 C 1S 0.01505 0.27692 -0.16402 0.36626 0.17674 22 1PX 0.00851 0.09260 -0.04630 0.03902 0.04928 23 1PY -0.00031 -0.00294 0.00635 -0.04770 0.13498 24 1PZ 0.00494 0.06167 -0.03270 0.03947 -0.00471 25 7 H 1S 0.00366 0.08044 -0.05200 0.14333 -0.06411 26 8 H 1S 0.01327 0.09188 -0.05033 0.03754 -0.16769 27 9 C 1S 0.09889 0.18262 -0.02667 -0.30868 -0.30688 28 1PX 0.00115 -0.08344 0.03498 0.07196 0.09603 29 1PY 0.01571 0.03645 0.01517 -0.05434 0.02753 30 1PZ -0.04587 -0.04853 0.01271 0.04141 0.04128 31 10 C 1S 0.04408 0.20570 -0.00361 -0.33846 0.31399 32 1PX 0.00053 -0.05322 0.03963 0.04410 -0.08910 33 1PY -0.02948 -0.08543 0.00445 0.08566 -0.03169 34 1PZ -0.00117 -0.00995 0.00107 -0.01456 -0.04007 35 11 H 1S 0.00664 0.09597 -0.04540 0.03482 0.17744 36 12 H 1S 0.00299 0.07872 -0.04975 0.13847 0.07087 37 13 S 1S 0.62512 -0.05905 0.05840 0.03923 -0.00586 38 1PX -0.12199 -0.02339 -0.01400 0.03445 0.01738 39 1PY 0.01079 0.16724 0.42121 0.08143 -0.00054 40 1PZ -0.18344 0.09980 0.09832 -0.05425 -0.04742 41 1D 0 -0.02559 -0.00852 -0.03371 -0.01125 -0.00119 42 1D+1 0.01121 -0.00766 -0.00701 0.00485 0.00460 43 1D-1 0.04960 -0.02977 -0.05370 -0.00611 0.00755 44 1D+2 -0.08189 0.00796 -0.02461 -0.01971 -0.00526 45 1D-2 -0.00389 -0.01390 -0.03385 -0.00481 -0.00161 46 14 O 1S 0.39514 0.16915 0.59365 0.15451 0.03067 47 1PX 0.02486 -0.01492 0.04289 0.05876 -0.02199 48 1PY -0.23578 -0.03169 -0.17856 -0.06511 0.01467 49 1PZ 0.00749 0.03344 0.04030 -0.03086 0.00264 50 15 O 1S 0.47503 -0.28195 -0.47894 -0.02377 0.05900 51 1PX 0.02955 -0.02665 -0.03268 0.00838 0.00905 52 1PY 0.22481 -0.07531 -0.09056 0.00982 0.01410 53 1PZ 0.14904 -0.05982 -0.10117 -0.01354 -0.00149 54 16 H 1S 0.04547 0.07305 0.00803 -0.13946 -0.09544 55 17 H 1S 0.03503 0.05693 -0.01692 -0.10552 -0.14018 56 18 H 1S 0.01079 0.06885 -0.00174 -0.11759 0.14626 57 19 H 1S 0.02621 0.08192 0.01765 -0.15044 0.09583 6 7 8 9 10 O O O O O Eigenvalues -- -0.90294 -0.84633 -0.77303 -0.74640 -0.71335 1 1 C 1S 0.30188 0.27570 0.10344 -0.14676 0.19182 2 1PX 0.08466 -0.16802 -0.14117 0.00149 -0.04885 3 1PY -0.14293 0.05061 0.14543 0.10891 -0.12682 4 1PZ 0.09580 -0.12549 -0.13063 -0.02701 0.00519 5 2 C 1S 0.28026 -0.19861 -0.29884 0.04901 -0.12704 6 1PX -0.16265 -0.12120 -0.01989 0.15540 -0.18486 7 1PY -0.05311 -0.07510 0.18803 0.06584 -0.06201 8 1PZ -0.08802 -0.06445 -0.06073 0.09166 -0.09871 9 3 C 1S -0.13616 -0.18342 0.20361 0.16177 -0.13086 10 1PX -0.14826 0.22227 -0.01404 -0.04673 0.09431 11 1PY 0.01977 -0.00031 0.30596 -0.10003 0.13130 12 1PZ -0.08518 0.12750 -0.08084 0.02869 0.05404 13 4 C 1S 0.10887 -0.19992 0.21729 -0.14609 0.16044 14 1PX 0.13705 0.17437 0.10165 0.08222 -0.11980 15 1PY 0.14116 0.14449 -0.25719 -0.06327 0.03445 16 1PZ 0.04169 0.06550 0.14592 0.06734 -0.08915 17 5 C 1S -0.30084 -0.17141 -0.28634 -0.07348 0.10648 18 1PX 0.13935 -0.14440 0.05282 -0.15109 0.18571 19 1PY 0.06896 -0.04313 -0.17302 -0.07633 0.08888 20 1PZ 0.07016 -0.08815 0.08589 -0.08116 0.10132 21 6 C 1S -0.26365 0.30220 0.10914 0.16772 -0.18832 22 1PX -0.03377 -0.11955 -0.06544 -0.05364 0.07109 23 1PY -0.20568 -0.15400 -0.22696 0.06320 -0.09169 24 1PZ 0.03405 -0.03766 0.02126 -0.05287 0.07413 25 7 H 1S 0.15052 0.18170 0.05571 -0.11080 0.16353 26 8 H 1S 0.11609 -0.07446 -0.25268 0.02461 -0.06669 27 9 C 1S -0.33200 0.31789 -0.16510 -0.09023 0.23976 28 1PX 0.02959 0.09551 -0.07815 -0.16671 0.10615 29 1PY 0.00327 0.02338 0.14302 -0.01677 0.00501 30 1PZ 0.01045 0.05887 -0.08025 -0.02333 0.13812 31 10 C 1S 0.36728 0.27446 -0.15000 0.12079 -0.20911 32 1PX -0.01726 0.09133 -0.02568 0.14436 -0.10421 33 1PY -0.00272 0.05761 -0.17512 0.07433 -0.11821 34 1PZ -0.00293 0.05001 0.04927 0.02346 -0.07159 35 11 H 1S -0.12569 -0.06555 -0.24986 -0.04251 0.05752 36 12 H 1S -0.12726 0.19353 0.05822 0.12451 -0.15391 37 13 S 1S -0.04024 0.03298 -0.00697 -0.41631 -0.31016 38 1PX 0.01674 -0.03053 -0.00520 -0.01563 -0.02092 39 1PY 0.00275 -0.03433 0.01493 -0.00277 -0.00062 40 1PZ -0.05382 0.07899 -0.02599 -0.08778 -0.00340 41 1D 0 -0.00180 0.00710 -0.00204 -0.00191 0.00133 42 1D+1 0.00519 -0.00551 0.00104 0.00489 -0.00107 43 1D-1 0.00822 0.00405 0.00035 0.01273 -0.00116 44 1D+2 -0.00410 0.01051 0.00028 -0.00766 -0.00643 45 1D-2 -0.00227 0.00062 -0.00224 -0.00006 0.00124 46 14 O 1S 0.05734 -0.05199 -0.03151 0.41802 0.29729 47 1PX -0.03522 -0.04909 0.00430 -0.07436 -0.01834 48 1PY 0.03717 0.03396 -0.03244 0.25307 0.15720 49 1PZ 0.00896 0.05786 -0.01114 -0.02187 -0.04157 50 15 O 1S 0.06571 -0.01847 -0.00126 0.40029 0.31367 51 1PX 0.00669 -0.00848 -0.00029 -0.03160 -0.03584 52 1PY 0.00565 -0.00715 0.00759 -0.14190 -0.15214 53 1PZ -0.01140 0.02218 -0.01049 -0.13647 -0.11187 54 16 H 1S -0.13516 0.20957 -0.07439 -0.10493 0.18002 55 17 H 1S -0.14841 0.15593 -0.17932 -0.06040 0.15028 56 18 H 1S 0.16776 0.13581 -0.17389 0.08565 -0.13451 57 19 H 1S 0.15464 0.19283 -0.06936 0.12477 -0.16429 11 12 13 14 15 O O O O O Eigenvalues -- -0.63300 -0.61061 -0.59127 -0.56410 -0.54223 1 1 C 1S -0.03727 -0.02565 0.18477 0.01428 -0.02108 2 1PX 0.25915 0.12192 -0.10274 -0.04043 -0.13826 3 1PY 0.22780 -0.24828 -0.12713 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0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1D 0 0.07088 42 1D+1 0.00000 0.01593 43 1D-1 0.00000 0.00000 0.12717 44 1D+2 0.00000 0.00000 0.00000 0.18492 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.07815 46 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 14 O 1S 1.88458 47 1PX 0.00000 1.62491 48 1PY 0.00000 0.00000 1.42176 49 1PZ 0.00000 0.00000 0.00000 1.71420 50 15 O 1S 0.00000 0.00000 0.00000 0.00000 1.87481 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 1PX 1.64453 52 1PY 0.00000 1.47310 53 1PZ 0.00000 0.00000 1.62947 54 16 H 1S 0.00000 0.00000 0.00000 0.82667 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.82640 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 0.85258 57 19 H 1S 0.00000 0.84887 Gross orbital populations: 1 1 1 C 1S 1.10847 2 1PX 0.99535 3 1PY 1.00997 4 1PZ 0.94449 5 2 C 1S 1.11259 6 1PX 1.01257 7 1PY 1.06604 8 1PZ 1.05182 9 3 C 1S 1.09041 10 1PX 0.90026 11 1PY 0.93294 12 1PZ 0.88483 13 4 C 1S 1.08720 14 1PX 1.00768 15 1PY 0.98693 16 1PZ 1.06011 17 5 C 1S 1.10926 18 1PX 0.96207 19 1PY 1.04599 20 1PZ 0.96195 21 6 C 1S 1.10591 22 1PX 1.06237 23 1PY 0.98569 24 1PZ 1.05509 25 7 H 1S 0.85745 26 8 H 1S 0.83821 27 9 C 1S 1.12810 28 1PX 1.09154 29 1PY 1.17044 30 1PZ 1.13955 31 10 C 1S 1.13724 32 1PX 0.94306 33 1PY 1.02693 34 1PZ 0.99425 35 11 H 1S 0.85648 36 12 H 1S 0.84640 37 13 S 1S 1.87477 38 1PX 0.83044 39 1PY 0.77143 40 1PZ 0.85478 41 1D 0 0.07088 42 1D+1 0.01593 43 1D-1 0.12717 44 1D+2 0.18492 45 1D-2 0.07815 46 14 O 1S 1.88458 47 1PX 1.62491 48 1PY 1.42176 49 1PZ 1.71420 50 15 O 1S 1.87481 51 1PX 1.64453 52 1PY 1.47310 53 1PZ 1.62947 54 16 H 1S 0.82667 55 17 H 1S 0.82640 56 18 H 1S 0.85258 57 19 H 1S 0.84887 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058294 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243016 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808440 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141922 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079275 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209057 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.857452 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.838214 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.529628 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.101469 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.856483 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846397 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 S 4.808465 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.645449 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.621915 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.826671 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.826404 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852580 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.848867 Mulliken charges: 1 1 C -0.058294 2 C -0.243016 3 C 0.191560 4 C -0.141922 5 C -0.079275 6 C -0.209057 7 H 0.142548 8 H 0.161786 9 C -0.529628 10 C -0.101469 11 H 0.143517 12 H 0.153603 13 S 1.191535 14 O -0.645449 15 O -0.621915 16 H 0.173329 17 H 0.173596 18 H 0.147420 19 H 0.151133 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084254 2 C -0.081230 3 C 0.191560 4 C -0.141922 5 C 0.064241 6 C -0.055454 9 C -0.182704 10 C 0.197084 13 S 1.191535 14 O -0.645449 15 O -0.621915 APT charges: 1 1 C 0.092203 2 C -0.377294 3 C 0.421791 4 C -0.389328 5 C 0.002288 6 C -0.388854 7 H 0.172866 8 H 0.181020 9 C -0.820274 10 C 0.035456 11 H 0.161265 12 H 0.194631 13 S 1.084053 14 O -0.518844 15 O -0.584858 16 H 0.186400 17 H 0.226166 18 H 0.187660 19 H 0.133642 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.265069 2 C -0.196274 3 C 0.421791 4 C -0.389328 5 C 0.163553 6 C -0.194223 9 C -0.407707 10 C 0.356759 13 S 1.084053 14 O -0.518844 15 O -0.584858 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4336 Y= 1.3981 Z= 2.4957 Tot= 2.8933 N-N= 3.410652495782D+02 E-N=-6.107105396782D+02 KE=-3.438859988402D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166872 -0.910258 2 O -1.097433 -1.073336 3 O -1.081539 -0.901471 4 O -1.015901 -1.014807 5 O -0.989766 -1.004420 6 O -0.902937 -0.910540 7 O -0.846326 -0.860952 8 O -0.773033 -0.778209 9 O -0.746396 -0.663256 10 O -0.713353 -0.678512 11 O -0.633005 -0.623532 12 O -0.610606 -0.581182 13 O -0.591272 -0.608800 14 O -0.564101 -0.457051 15 O -0.542227 -0.411879 16 O -0.534581 -0.438528 17 O -0.527144 -0.524047 18 O -0.517156 -0.439448 19 O -0.510292 -0.510861 20 O -0.496222 -0.483934 21 O -0.478659 -0.444144 22 O -0.454125 -0.442670 23 O -0.439605 -0.332760 24 O -0.433488 -0.429645 25 O -0.424429 -0.287683 26 O -0.399859 -0.381522 27 O -0.378272 -0.372098 28 O -0.341872 -0.293128 29 O -0.310617 -0.335628 30 V -0.035469 -0.293171 31 V -0.008131 -0.172484 32 V 0.022673 -0.138769 33 V 0.031838 -0.272284 34 V 0.045125 -0.197304 35 V 0.093211 -0.224270 36 V 0.104196 -0.046673 37 V 0.140924 -0.216700 38 V 0.143111 -0.210923 39 V 0.158659 -0.229721 40 V 0.169284 -0.198196 41 V 0.181686 -0.213874 42 V 0.187311 -0.207653 43 V 0.193704 -0.211951 44 V 0.206813 -0.223419 45 V 0.208165 -0.236796 46 V 0.212828 -0.253337 47 V 0.214349 -0.248330 48 V 0.214703 -0.242255 49 V 0.223193 -0.221076 50 V 0.224976 -0.220842 51 V 0.226759 -0.233533 52 V 0.233128 -0.242225 53 V 0.284575 -0.064578 54 V 0.294011 -0.120919 55 V 0.300052 -0.096022 56 V 0.305203 -0.103163 57 V 0.335980 -0.038830 Total kinetic energy from orbitals=-3.438859988402D+01 Exact polarizability: 132.273 0.510 127.161 18.898 -2.747 59.993 Approx polarizability: 99.483 5.271 124.271 19.021 1.581 50.909 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 --- -333.7329 -1.5466 -0.9044 -0.4392 0.0144 0.7423 Low frequencies --- 1.4881 63.4718 84.1438 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2294874 16.0762796 44.7158334 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 -- -333.7329 63.4718 84.1438 Red. masses -- 7.0658 7.4412 5.2918 Frc consts -- 0.4637 0.0177 0.0221 IR Inten -- 32.7237 1.6148 0.0353 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.12 0.06 0.00 -0.22 0.04 0.20 2 6 0.01 0.02 0.02 -0.03 -0.01 -0.15 -0.20 0.02 0.17 3 6 0.00 0.00 -0.06 -0.03 -0.02 -0.10 -0.06 -0.05 -0.01 4 6 0.03 -0.07 -0.04 -0.06 0.01 -0.02 0.01 -0.06 -0.08 5 6 0.05 -0.01 0.01 -0.16 0.09 0.15 0.06 -0.07 -0.16 6 6 0.00 0.00 0.02 -0.21 0.11 0.18 -0.06 -0.01 -0.01 7 1 0.00 0.01 0.02 -0.13 0.07 -0.01 -0.34 0.10 0.38 8 1 0.00 0.02 0.02 0.04 -0.05 -0.29 -0.30 0.05 0.31 9 6 0.22 -0.01 -0.26 -0.03 -0.04 -0.10 -0.05 -0.08 -0.05 10 6 0.32 -0.17 -0.22 -0.01 -0.02 -0.07 -0.01 -0.06 -0.03 11 1 0.05 0.00 0.02 -0.21 0.12 0.26 0.18 -0.11 -0.32 12 1 0.00 0.04 0.04 -0.30 0.18 0.32 -0.03 -0.01 -0.04 13 16 -0.09 0.01 0.13 0.10 0.02 0.04 0.08 0.02 0.00 14 8 -0.30 0.10 0.15 -0.08 -0.04 -0.14 0.11 0.04 0.13 15 8 -0.03 0.05 0.02 0.42 -0.14 0.16 0.17 0.14 -0.16 16 1 -0.03 -0.04 0.06 -0.07 -0.06 -0.03 0.01 -0.10 -0.09 17 1 0.15 -0.02 -0.25 -0.03 -0.06 -0.15 -0.08 -0.09 -0.04 18 1 0.44 -0.26 -0.40 -0.04 0.00 -0.04 0.04 -0.06 -0.05 19 1 -0.05 0.00 0.14 0.04 -0.05 -0.12 -0.09 -0.04 0.05 4 5 6 A A A Frequencies -- 115.1613 176.8050 224.0565 Red. masses -- 6.5543 8.9244 4.8696 Frc consts -- 0.0512 0.1644 0.1440 IR Inten -- 2.6423 1.3572 19.2407 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.02 0.14 -0.03 -0.08 0.02 -0.03 -0.09 2 6 -0.10 0.03 0.15 0.06 0.08 0.07 -0.04 -0.06 -0.03 3 6 -0.03 -0.02 0.13 -0.03 0.15 0.10 -0.07 -0.05 0.12 4 6 0.03 -0.01 0.13 -0.08 0.11 0.06 0.07 -0.07 -0.01 5 6 0.16 0.01 -0.05 -0.11 0.05 0.09 0.02 -0.01 0.08 6 6 0.19 0.02 -0.17 0.03 -0.04 -0.02 -0.02 0.03 0.06 7 1 -0.01 0.08 -0.03 0.27 -0.11 -0.19 0.08 -0.03 -0.24 8 1 -0.25 0.06 0.29 0.09 0.10 0.12 -0.03 -0.08 -0.09 9 6 -0.02 -0.08 0.06 -0.01 0.16 0.08 -0.20 -0.03 0.31 10 6 0.04 -0.03 0.19 -0.03 0.11 -0.09 0.20 -0.15 -0.20 11 1 0.25 0.00 -0.11 -0.24 0.07 0.18 0.00 0.03 0.17 12 1 0.32 0.01 -0.36 0.04 -0.10 -0.05 -0.08 0.10 0.16 13 16 -0.08 0.07 -0.10 -0.10 -0.18 0.03 -0.02 0.06 -0.01 14 8 -0.28 0.01 -0.18 -0.10 -0.16 0.18 0.05 0.06 -0.11 15 8 0.21 -0.10 0.04 0.31 0.05 -0.38 0.01 0.11 -0.06 16 1 0.08 -0.12 0.01 0.01 0.20 0.00 -0.14 -0.01 0.19 17 1 -0.02 -0.10 0.00 -0.04 0.19 0.19 -0.21 -0.01 0.37 18 1 0.06 0.00 0.23 -0.01 0.03 -0.22 0.27 -0.22 -0.34 19 1 0.02 -0.08 0.20 -0.03 0.19 -0.09 0.15 -0.06 -0.15 7 8 9 A A A Frequencies -- 242.7068 295.1778 304.7569 Red. masses -- 3.9091 14.1853 9.0906 Frc consts -- 0.1357 0.7282 0.4975 IR Inten -- 0.1953 60.1941 71.0822 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.12 -0.04 0.06 0.06 -0.01 0.03 -0.02 2 6 -0.15 0.05 0.16 0.02 0.00 -0.04 0.01 0.01 -0.05 3 6 -0.09 0.02 0.09 0.04 -0.04 -0.02 -0.04 0.02 0.04 4 6 -0.10 0.02 0.11 -0.01 -0.01 0.04 -0.06 -0.02 -0.03 5 6 -0.14 0.04 0.16 0.05 0.01 -0.05 -0.01 0.01 -0.07 6 6 0.04 -0.04 -0.13 0.02 0.04 -0.03 -0.07 0.04 0.02 7 1 0.12 -0.07 -0.25 -0.12 0.09 0.15 0.03 0.01 -0.07 8 1 -0.28 0.10 0.37 0.02 -0.03 -0.10 0.06 -0.02 -0.14 9 6 0.04 -0.04 -0.13 0.03 -0.01 0.03 -0.08 0.18 0.16 10 6 0.02 -0.04 -0.09 -0.09 0.02 0.09 0.04 -0.09 0.04 11 1 -0.27 0.09 0.36 0.15 -0.01 -0.15 0.04 0.00 -0.11 12 1 0.14 -0.07 -0.27 0.07 0.02 -0.11 -0.12 0.04 0.09 13 16 0.12 0.01 -0.01 0.21 -0.09 0.32 0.31 -0.01 -0.18 14 8 0.08 0.01 -0.03 -0.27 -0.22 -0.48 -0.34 -0.09 0.25 15 8 -0.06 0.01 0.03 -0.15 0.34 -0.22 -0.12 -0.06 0.02 16 1 0.07 -0.08 -0.11 -0.10 0.00 0.15 -0.05 0.33 -0.09 17 1 0.05 -0.07 -0.24 0.01 0.00 0.07 -0.02 0.27 0.36 18 1 0.04 -0.09 -0.18 -0.20 0.09 0.21 0.22 -0.11 -0.02 19 1 0.07 -0.01 -0.14 0.09 -0.07 -0.09 -0.18 -0.11 0.26 10 11 12 A A A Frequencies -- 348.7888 420.3133 434.7372 Red. masses -- 2.7521 2.6373 2.5783 Frc consts -- 0.1973 0.2745 0.2871 IR Inten -- 15.3007 2.7084 9.3377 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.01 0.07 -0.10 -0.03 -0.09 -0.01 0.15 2 6 -0.03 -0.03 0.01 0.03 0.06 0.06 0.10 -0.02 -0.13 3 6 -0.06 -0.01 -0.04 -0.06 0.15 -0.01 -0.03 0.07 -0.03 4 6 -0.05 -0.01 -0.03 0.00 0.13 -0.09 -0.09 0.11 0.12 5 6 -0.05 0.01 -0.01 -0.03 -0.02 -0.09 -0.06 0.01 0.05 6 6 -0.02 -0.02 -0.01 -0.04 -0.07 0.10 0.08 -0.08 -0.10 7 1 -0.02 -0.02 -0.02 0.22 -0.19 -0.15 -0.26 0.05 0.46 8 1 -0.03 -0.01 0.04 0.12 0.10 0.12 0.26 -0.04 -0.27 9 6 0.02 0.24 -0.05 -0.11 -0.11 -0.05 -0.08 -0.02 0.02 10 6 0.10 -0.17 0.16 0.11 0.02 0.09 0.10 -0.02 -0.02 11 1 -0.06 0.01 0.01 -0.10 -0.07 -0.17 -0.07 -0.03 -0.02 12 1 -0.02 -0.04 -0.02 -0.16 -0.09 0.26 0.29 -0.19 -0.41 13 16 -0.03 -0.01 0.02 0.02 0.00 0.01 0.01 0.00 -0.01 14 8 0.09 0.02 -0.07 -0.02 -0.01 -0.03 0.01 0.01 0.01 15 8 0.03 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 16 1 -0.12 0.43 -0.14 0.06 -0.33 0.07 -0.09 -0.11 0.14 17 1 0.17 0.34 0.15 -0.32 -0.22 -0.22 -0.11 -0.07 -0.12 18 1 0.29 -0.05 0.34 0.32 0.10 0.21 0.21 -0.04 -0.08 19 1 0.04 -0.44 0.24 0.01 -0.21 0.20 0.11 -0.07 -0.03 13 14 15 A A A Frequencies -- 448.0636 490.1072 558.0294 Red. masses -- 2.8209 4.8936 6.7869 Frc consts -- 0.3337 0.6926 1.2452 IR Inten -- 6.1137 0.6702 1.6892 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.11 0.18 0.05 -0.24 -0.08 -0.14 2 6 0.02 -0.01 -0.06 0.13 0.16 0.02 -0.11 0.30 -0.15 3 6 -0.12 0.03 0.21 0.16 0.04 0.11 0.14 0.07 0.05 4 6 -0.11 0.01 0.19 -0.15 -0.10 -0.08 0.15 0.04 0.07 5 6 0.09 -0.05 -0.12 -0.17 0.04 -0.10 0.02 -0.34 0.11 6 6 -0.07 0.04 0.07 -0.16 0.05 -0.14 -0.22 -0.12 -0.12 7 1 0.13 -0.04 -0.23 0.16 0.07 0.18 -0.10 -0.23 0.00 8 1 0.19 -0.09 -0.37 0.05 0.11 -0.03 -0.13 0.30 -0.09 9 6 0.06 0.03 -0.07 0.13 -0.12 0.13 0.14 0.03 0.10 10 6 -0.03 -0.02 -0.02 -0.07 -0.21 0.00 0.12 0.10 0.07 11 1 0.36 -0.14 -0.46 -0.10 0.08 -0.02 0.01 -0.31 0.13 12 1 -0.09 0.07 0.10 -0.16 -0.12 -0.15 -0.17 0.14 -0.13 13 16 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 14 8 0.06 0.01 -0.03 0.03 0.01 -0.01 0.00 0.00 -0.01 15 8 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 16 1 0.04 0.01 -0.02 0.27 -0.30 0.23 0.14 0.03 0.10 17 1 0.17 0.00 -0.23 -0.02 -0.21 -0.01 0.11 0.03 0.13 18 1 0.07 -0.16 -0.26 0.12 -0.15 0.09 0.07 0.11 0.10 19 1 -0.08 0.11 0.02 -0.14 -0.40 0.09 0.13 0.12 0.07 16 17 18 A A A Frequencies -- 702.9033 711.1024 747.8545 Red. masses -- 1.1928 2.2606 1.1284 Frc consts -- 0.3472 0.6735 0.3718 IR Inten -- 23.6116 0.2207 5.8813 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.04 0.01 0.05 0.00 0.00 -0.01 2 6 -0.01 0.01 0.02 0.00 -0.01 -0.01 0.01 0.00 -0.01 3 6 0.02 -0.01 -0.04 -0.12 0.04 0.20 -0.03 0.01 0.05 4 6 -0.03 0.02 0.05 0.12 -0.05 -0.17 0.03 -0.02 -0.04 5 6 -0.01 0.00 -0.01 -0.02 0.01 0.03 0.01 -0.01 -0.01 6 6 -0.03 0.01 0.02 0.02 -0.01 -0.04 0.01 0.00 -0.01 7 1 0.10 -0.04 -0.13 0.04 -0.02 -0.08 -0.06 0.03 0.09 8 1 0.01 0.00 0.00 0.32 -0.15 -0.53 -0.05 0.02 0.07 9 6 0.00 -0.01 0.00 0.02 -0.01 -0.06 -0.01 0.05 0.03 10 6 0.04 -0.04 -0.05 0.00 0.02 0.00 0.00 0.00 -0.01 11 1 0.17 -0.08 -0.27 -0.13 0.06 0.21 -0.06 0.03 0.11 12 1 0.05 -0.04 -0.10 0.12 -0.04 -0.18 -0.06 0.03 0.10 13 16 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 14 8 -0.02 0.00 0.03 -0.01 -0.01 0.01 -0.01 -0.01 0.01 15 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 16 1 0.03 0.01 -0.06 0.28 -0.02 -0.30 -0.35 -0.04 0.49 17 1 -0.06 0.02 0.11 -0.10 0.02 0.10 0.35 -0.08 -0.59 18 1 -0.36 0.21 0.41 -0.17 0.17 0.29 -0.15 0.09 0.18 19 1 0.46 -0.23 -0.45 0.09 -0.10 -0.08 0.12 -0.07 -0.12 19 20 21 A A A Frequencies -- 812.6025 821.9269 853.9883 Red. masses -- 1.2638 5.8130 2.9230 Frc consts -- 0.4917 2.3137 1.2560 IR Inten -- 41.5004 3.1831 32.7005 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.04 -0.22 -0.26 -0.08 0.03 0.03 0.01 2 6 -0.03 0.01 0.05 -0.10 0.17 -0.12 0.05 0.16 0.00 3 6 0.03 -0.01 -0.05 0.10 0.05 0.06 -0.06 0.10 -0.07 4 6 0.02 -0.01 -0.05 -0.10 -0.03 -0.05 -0.01 -0.14 0.01 5 6 -0.04 0.02 0.05 0.02 0.23 -0.06 0.10 -0.08 0.08 6 6 -0.03 0.01 0.05 0.28 -0.04 0.20 0.06 -0.01 0.03 7 1 0.27 -0.12 -0.43 -0.28 -0.16 -0.11 0.10 -0.05 0.08 8 1 0.13 -0.05 -0.20 0.01 0.23 0.01 0.17 0.18 0.00 9 6 0.00 0.00 0.03 0.14 0.00 0.09 -0.10 0.07 -0.07 10 6 -0.01 0.02 0.01 -0.11 -0.11 -0.05 -0.07 -0.13 0.01 11 1 0.17 -0.07 -0.26 -0.10 0.16 -0.13 0.15 -0.03 0.18 12 1 0.33 -0.13 -0.48 0.26 0.07 0.19 0.06 0.13 0.06 13 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.03 0.01 14 8 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 0.13 -0.02 15 8 0.00 -0.02 -0.01 0.00 0.01 0.00 -0.01 -0.08 -0.05 16 1 -0.20 0.00 0.24 0.30 -0.15 0.12 -0.11 -0.12 0.17 17 1 0.11 -0.02 -0.13 0.04 -0.05 0.02 -0.55 -0.02 0.03 18 1 0.09 -0.02 -0.06 -0.02 -0.05 0.05 -0.52 -0.14 0.02 19 1 -0.16 0.05 0.15 -0.13 -0.29 -0.03 -0.12 0.15 0.03 22 23 24 A A A Frequencies -- 894.0710 898.2569 948.7358 Red. masses -- 2.8777 1.9744 1.5131 Frc consts -- 1.3553 0.9386 0.8024 IR Inten -- 59.5194 43.8853 4.0277 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.02 0.03 -0.02 -0.07 0.04 0.02 -0.02 2 6 -0.07 -0.05 0.08 0.04 -0.08 -0.08 0.01 0.08 0.02 3 6 0.03 -0.04 -0.01 -0.04 0.01 0.09 -0.02 -0.02 0.00 4 6 -0.04 0.06 0.05 0.03 0.00 -0.05 -0.02 0.01 0.00 5 6 -0.02 0.05 -0.11 -0.06 0.03 0.05 0.03 -0.04 0.08 6 6 0.02 -0.02 -0.07 -0.05 0.02 0.05 0.05 -0.02 0.00 7 1 0.03 -0.02 -0.17 -0.26 0.12 0.30 -0.03 0.02 0.17 8 1 0.19 -0.19 -0.42 -0.35 0.06 0.46 0.10 0.04 -0.11 9 6 0.07 -0.05 0.05 0.04 0.00 0.01 -0.04 -0.09 -0.02 10 6 0.05 0.06 0.00 0.01 0.05 -0.01 -0.07 0.04 -0.09 11 1 -0.31 0.12 0.20 0.23 -0.10 -0.41 0.16 -0.09 -0.12 12 1 -0.26 0.01 0.33 0.15 -0.08 -0.25 -0.04 0.12 0.15 13 16 0.04 -0.04 0.03 0.02 -0.03 0.02 0.00 0.00 0.00 14 8 -0.01 0.21 -0.02 -0.01 0.12 -0.02 0.00 0.01 0.00 15 8 -0.02 -0.13 -0.09 -0.01 -0.07 -0.05 0.00 0.00 0.00 16 1 -0.20 0.02 0.25 0.10 -0.07 0.04 -0.34 0.27 -0.13 17 1 0.03 0.02 0.30 -0.09 -0.01 0.10 0.28 0.07 0.16 18 1 -0.08 0.15 0.16 -0.01 0.14 0.15 0.32 0.21 0.22 19 1 0.01 0.10 0.04 -0.10 0.00 0.11 -0.22 -0.48 0.12 25 26 27 A A A Frequencies -- 958.9922 962.0445 985.2740 Red. masses -- 1.5530 1.5214 1.6856 Frc consts -- 0.8415 0.8296 0.9641 IR Inten -- 3.9149 2.9370 2.9931 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.02 -0.04 0.04 0.05 0.08 -0.03 -0.13 2 6 -0.05 -0.09 0.06 0.03 -0.05 -0.06 -0.06 0.01 0.09 3 6 0.03 0.01 -0.04 0.00 0.00 0.00 0.01 0.00 -0.02 4 6 -0.02 0.00 0.00 -0.04 0.02 0.03 -0.01 0.01 0.02 5 6 0.00 -0.03 0.08 0.10 -0.07 -0.06 0.05 -0.02 -0.06 6 6 0.02 0.01 -0.06 -0.03 0.02 0.05 -0.07 0.03 0.11 7 1 -0.13 0.11 -0.03 0.17 -0.03 -0.33 -0.36 0.16 0.51 8 1 0.06 -0.16 -0.22 -0.22 0.03 0.27 0.21 -0.10 -0.34 9 6 0.03 0.12 0.02 0.00 0.02 0.01 0.01 0.01 0.00 10 6 -0.03 0.03 -0.05 -0.04 0.03 -0.07 -0.01 0.00 -0.01 11 1 0.23 -0.09 -0.17 -0.25 0.10 0.49 -0.16 0.07 0.25 12 1 -0.14 0.19 0.22 0.19 0.03 -0.25 0.27 -0.09 -0.41 13 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 14 8 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 15 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 16 1 0.37 -0.34 0.22 0.13 -0.08 0.00 -0.01 -0.04 0.08 17 1 -0.39 -0.10 -0.21 -0.10 -0.02 -0.04 -0.07 -0.01 0.02 18 1 0.19 0.11 0.11 0.22 0.16 0.17 0.03 0.01 0.01 19 1 -0.14 -0.24 0.09 -0.10 -0.36 0.03 0.00 -0.05 -0.01 28 29 30 A A A Frequencies -- 1037.4726 1054.7843 1106.1960 Red. masses -- 1.3557 1.2913 1.7957 Frc consts -- 0.8597 0.8464 1.2947 IR Inten -- 112.2112 6.1898 5.2009 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.16 -0.02 2 6 -0.01 0.02 0.01 0.00 0.00 0.00 -0.03 0.05 -0.03 3 6 0.03 -0.01 -0.04 0.00 0.00 0.01 -0.01 -0.04 0.00 4 6 0.00 0.00 0.00 0.02 -0.01 -0.04 -0.02 0.02 -0.02 5 6 0.00 -0.01 0.01 0.01 -0.01 0.01 -0.01 -0.06 0.01 6 6 0.00 0.00 0.00 0.01 0.00 0.00 0.10 -0.11 0.09 7 1 0.00 -0.01 0.04 0.00 0.00 0.00 -0.07 0.27 -0.12 8 1 0.07 0.00 -0.07 0.00 0.00 -0.01 -0.50 -0.15 -0.30 9 6 -0.09 0.01 0.08 0.01 0.01 -0.02 0.00 0.02 0.00 10 6 0.00 -0.02 0.00 -0.09 0.03 0.08 0.01 -0.01 0.01 11 1 0.02 -0.01 0.00 0.04 -0.02 -0.02 -0.46 -0.25 -0.25 12 1 0.01 0.01 -0.01 0.01 0.04 0.01 0.03 -0.32 0.11 13 16 0.00 -0.01 0.03 0.00 0.01 0.01 0.00 0.00 0.00 14 8 -0.02 0.07 0.00 -0.02 0.04 0.01 0.00 0.00 0.00 15 8 -0.01 -0.04 -0.03 -0.01 -0.04 -0.03 0.00 0.00 0.00 16 1 0.46 0.05 -0.56 -0.05 -0.01 0.08 0.05 -0.03 0.00 17 1 0.39 -0.06 -0.52 -0.08 0.00 0.05 -0.05 -0.02 -0.04 18 1 0.01 -0.03 -0.03 0.43 -0.23 -0.41 -0.05 -0.02 -0.02 19 1 0.02 -0.01 -0.03 0.50 -0.29 -0.47 0.02 0.05 0.00 31 32 33 A A A Frequencies -- 1167.2155 1185.7501 1194.5095 Red. masses -- 1.3588 13.4966 1.0618 Frc consts -- 1.0907 11.1805 0.8926 IR Inten -- 6.2861 185.3604 2.8615 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.06 0.02 0.01 -0.01 0.00 0.02 0.00 0.01 3 6 0.02 0.08 0.00 0.01 0.01 0.01 -0.01 -0.04 0.00 4 6 -0.05 0.05 -0.06 0.00 0.05 0.00 -0.02 0.03 -0.02 5 6 0.01 -0.07 0.03 0.00 -0.03 0.01 0.01 0.01 0.00 6 6 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 7 1 -0.31 0.38 -0.31 -0.06 0.08 -0.05 0.34 -0.41 0.34 8 1 0.28 0.06 0.16 0.05 0.03 0.07 -0.24 -0.12 -0.12 9 6 0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 10 6 0.00 -0.04 0.02 0.04 -0.07 -0.04 0.01 0.00 0.01 11 1 -0.27 -0.17 -0.14 -0.22 -0.11 -0.12 -0.25 -0.09 -0.15 12 1 0.13 0.54 -0.06 0.07 0.31 -0.04 0.14 0.62 -0.08 13 16 0.00 -0.01 -0.01 0.01 0.40 0.16 0.00 -0.01 0.00 14 8 0.00 0.01 0.00 0.06 -0.34 0.05 0.00 0.00 0.00 15 8 0.00 0.02 0.01 -0.10 -0.45 -0.35 0.00 0.01 0.01 16 1 -0.05 0.04 -0.02 0.01 0.01 -0.04 0.03 -0.03 0.02 17 1 0.18 0.03 0.09 -0.01 0.03 0.13 -0.02 -0.01 -0.01 18 1 -0.16 -0.09 -0.07 -0.16 0.01 0.11 -0.03 -0.01 -0.01 19 1 0.02 0.05 -0.02 -0.21 0.15 0.18 0.01 0.04 0.00 34 35 36 A A A Frequencies -- 1272.7789 1307.3388 1322.7560 Red. masses -- 1.3230 1.1621 1.1883 Frc consts -- 1.2628 1.1702 1.2250 IR Inten -- 1.4724 20.4094 25.6507 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 0.01 -0.04 0.01 0.01 0.02 0.00 2 6 -0.01 0.03 -0.01 0.03 0.03 0.01 0.01 0.04 0.00 3 6 -0.04 -0.10 0.00 0.04 -0.02 0.03 -0.03 -0.06 -0.01 4 6 0.06 -0.05 0.06 0.03 -0.04 0.03 -0.04 -0.03 -0.02 5 6 0.00 0.03 -0.01 -0.04 0.02 -0.03 -0.03 -0.01 -0.02 6 6 -0.01 0.02 -0.01 -0.01 -0.01 -0.01 0.01 -0.05 0.02 7 1 0.05 -0.04 0.04 -0.14 0.15 -0.13 -0.05 0.10 -0.06 8 1 0.57 0.27 0.30 -0.07 -0.03 -0.04 0.08 0.06 0.04 9 6 -0.01 0.03 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.01 10 6 -0.01 0.03 -0.02 0.00 0.00 -0.01 -0.02 -0.02 0.00 11 1 -0.54 -0.19 -0.31 -0.08 0.00 -0.05 0.20 0.07 0.11 12 1 -0.03 -0.08 0.00 0.03 0.19 -0.03 0.07 0.20 -0.01 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.09 -0.11 0.05 -0.30 0.44 -0.26 0.13 -0.20 0.10 17 1 -0.07 0.00 -0.02 -0.52 -0.24 -0.34 0.14 0.08 0.10 18 1 0.10 0.05 0.03 0.18 0.08 0.12 0.47 0.22 0.32 19 1 -0.01 -0.08 0.01 0.03 0.14 -0.03 0.12 0.58 -0.16 37 38 39 A A A Frequencies -- 1359.2611 1382.5799 1446.7198 Red. masses -- 1.8926 1.9372 6.5335 Frc consts -- 2.0602 2.1817 8.0568 IR Inten -- 5.7080 10.9836 22.7758 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 -0.04 -0.01 0.13 -0.04 0.00 0.18 -0.05 2 6 -0.08 -0.10 -0.02 -0.05 -0.02 -0.03 -0.17 -0.18 -0.06 3 6 0.04 0.09 0.01 -0.04 -0.09 0.01 0.11 0.36 -0.02 4 6 -0.08 0.04 -0.07 -0.06 0.06 -0.05 0.23 -0.24 0.22 5 6 0.09 -0.04 0.07 -0.05 -0.03 -0.03 -0.20 0.03 -0.15 6 6 0.03 0.07 0.00 0.04 -0.13 0.06 0.06 -0.16 0.08 7 1 0.25 -0.31 0.25 0.13 -0.06 0.10 0.26 -0.20 0.23 8 1 0.20 0.04 0.12 0.42 0.20 0.22 0.05 -0.02 0.04 9 6 0.06 -0.03 0.04 0.07 0.00 0.05 -0.05 -0.03 -0.03 10 6 -0.04 -0.07 0.00 0.06 0.06 0.02 -0.05 0.00 -0.03 11 1 -0.13 -0.11 -0.05 0.46 0.17 0.25 0.01 0.05 0.00 12 1 -0.08 -0.42 0.06 0.09 0.17 0.01 0.15 0.39 -0.01 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.15 0.24 -0.11 -0.04 0.16 -0.09 -0.06 0.04 -0.02 17 1 -0.14 -0.11 -0.10 -0.23 -0.15 -0.15 0.23 0.12 0.10 18 1 0.24 0.08 0.20 -0.26 -0.08 -0.18 0.22 0.05 0.11 19 1 0.06 0.42 -0.13 0.00 -0.18 0.07 -0.02 -0.11 0.01 40 41 42 A A A Frequencies -- 1575.2106 1650.1181 1661.8324 Red. masses -- 8.4135 9.6651 9.8384 Frc consts -- 12.3000 15.5056 16.0084 IR Inten -- 116.1991 76.1647 9.7683 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 0.06 -0.14 0.04 -0.10 -0.31 0.18 -0.25 2 6 -0.16 0.00 -0.10 0.06 -0.05 0.06 0.31 -0.07 0.22 3 6 0.34 -0.20 0.24 0.43 -0.04 0.24 0.08 -0.02 0.04 4 6 0.21 0.38 0.00 -0.35 -0.30 -0.11 0.15 0.18 0.03 5 6 -0.14 -0.11 -0.05 0.04 0.00 0.02 0.24 0.29 0.08 6 6 0.07 0.08 0.02 0.04 0.02 0.02 -0.21 -0.40 -0.03 7 1 0.08 -0.02 0.05 -0.01 -0.10 0.02 -0.18 -0.03 -0.11 8 1 0.21 0.13 0.09 0.11 -0.01 0.06 0.05 -0.15 0.07 9 6 -0.21 0.10 -0.21 -0.32 0.07 -0.20 -0.08 0.01 -0.05 10 6 -0.13 -0.25 -0.05 0.23 0.27 0.06 -0.14 -0.16 -0.04 11 1 0.19 0.03 0.11 -0.07 -0.03 -0.03 0.03 0.19 -0.05 12 1 0.07 0.08 0.01 0.00 -0.11 0.04 -0.17 -0.10 -0.09 13 16 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.00 14 8 -0.04 0.06 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 1 -0.16 -0.15 0.15 -0.15 -0.15 -0.03 -0.05 -0.04 -0.02 17 1 -0.13 0.13 0.02 0.01 0.19 0.00 0.00 0.04 0.00 18 1 -0.08 -0.16 0.05 -0.07 0.14 -0.12 0.01 -0.08 0.06 19 1 -0.21 0.06 0.01 0.18 -0.04 0.10 -0.11 0.02 -0.07 43 44 45 A A A Frequencies -- 1735.5463 2708.0637 2717.1023 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0522 4.7360 4.7625 IR Inten -- 37.1763 39.7806 50.7845 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 -0.07 0.24 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 0.01 -0.24 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.09 0.03 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.09 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.32 0.29 0.13 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.27 -0.32 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 0.26 -0.08 0.00 0.00 0.00 0.01 0.02 0.00 8 1 0.04 0.18 -0.03 0.00 -0.01 0.00 0.01 -0.06 0.02 9 6 -0.02 0.01 -0.02 0.00 0.00 0.00 -0.02 -0.08 -0.02 10 6 0.01 0.02 0.00 0.05 -0.04 0.07 0.00 0.00 0.00 11 1 -0.10 0.13 -0.10 0.01 -0.05 0.02 0.00 -0.01 0.00 12 1 -0.08 0.22 -0.12 -0.01 0.00 -0.01 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 0.01 0.01 0.00 0.01 0.00 0.44 0.52 0.42 17 1 0.00 0.02 0.00 0.00 0.01 0.00 -0.16 0.53 -0.20 18 1 -0.01 0.02 -0.01 -0.01 0.53 -0.29 0.00 0.00 0.00 19 1 0.01 0.01 -0.02 -0.56 -0.06 -0.56 0.01 0.00 0.01 46 47 48 A A A Frequencies -- 2744.2744 2747.3623 2756.1452 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7484 4.7575 4.7992 IR Inten -- 59.8398 53.2154 80.6492 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.01 -0.03 -0.03 -0.01 -0.02 -0.03 0.00 2 6 0.01 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.05 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.04 0.01 0.01 -0.05 0.02 0.00 -0.01 0.00 6 6 -0.02 0.00 -0.02 -0.01 -0.01 0.00 0.03 0.00 0.02 7 1 -0.37 -0.41 -0.13 0.38 0.43 0.13 0.25 0.28 0.09 8 1 -0.08 0.37 -0.15 0.07 -0.32 0.13 -0.15 0.69 -0.28 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 1 -0.09 0.55 -0.22 -0.11 0.65 -0.26 -0.02 0.13 -0.05 12 1 0.30 -0.04 0.21 0.12 -0.02 0.08 -0.38 0.05 -0.27 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.02 0.02 0.02 -0.02 -0.02 -0.02 0.06 0.08 0.06 17 1 -0.01 0.03 -0.01 0.00 0.00 0.00 0.02 -0.08 0.02 18 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 19 1 -0.03 0.00 -0.03 -0.04 0.00 -0.04 -0.04 0.00 -0.04 49 50 51 A A A Frequencies -- 2761.7848 2765.5202 2775.9081 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7551 4.8365 4.7822 IR Inten -- 212.2855 203.0818 125.4258 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 2 6 0.00 0.01 -0.01 0.01 -0.02 0.01 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 -0.01 0.02 -0.01 0.00 0.01 0.00 6 6 0.02 0.00 0.01 -0.05 0.00 -0.03 -0.01 0.00 -0.01 7 1 -0.14 -0.16 -0.05 0.21 0.23 0.07 0.08 0.09 0.03 8 1 0.04 -0.17 0.07 -0.05 0.22 -0.09 -0.03 0.15 -0.06 9 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.04 -0.02 0.04 10 6 0.03 0.05 0.00 0.01 0.02 0.00 0.01 0.01 0.00 11 1 -0.01 0.07 -0.03 0.05 -0.29 0.12 0.01 -0.08 0.03 12 1 -0.23 0.03 -0.16 0.59 -0.08 0.41 0.10 -0.01 0.07 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.03 0.04 0.03 0.10 0.13 0.09 -0.29 -0.39 -0.27 17 1 0.02 -0.08 0.03 0.05 -0.21 0.07 -0.17 0.70 -0.23 18 1 0.04 -0.61 0.36 0.02 -0.24 0.14 0.01 -0.15 0.09 19 1 -0.38 -0.01 -0.40 -0.15 0.00 -0.15 -0.09 0.00 -0.10 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 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 16 and mass 31.97207 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.806412225.882172619.76174 X 0.99948 0.01443 0.02897 Y -0.01347 0.99936 -0.03327 Z -0.02943 0.03287 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03891 0.03306 Rotational constants (GHZ): 1.65754 0.81080 0.68890 1 imaginary frequencies ignored. Zero-point vibrational energy 346560.0 (Joules/Mol) 82.82982 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.32 121.06 165.69 254.38 322.37 (Kelvin) 349.20 424.69 438.48 501.83 604.74 625.49 644.66 705.15 802.88 1011.32 1023.12 1075.99 1169.15 1182.57 1228.70 1286.37 1292.39 1365.02 1379.77 1384.17 1417.59 1492.69 1517.60 1591.57 1679.36 1706.03 1718.63 1831.24 1880.97 1903.15 1955.67 1989.22 2081.50 2266.37 2374.15 2391.00 2497.06 3896.29 3909.30 3948.39 3952.84 3965.47 3973.59 3978.96 3993.91 Zero-point correction= 0.131998 (Hartree/Particle) Thermal correction to Energy= 0.142192 Thermal correction to Enthalpy= 0.143136 Thermal correction to Gibbs Free Energy= 0.095969 Sum of electronic and zero-point Energies= 0.126589 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137728 Sum of electronic and thermal Free Energies= 0.090560 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.227 38.187 99.272 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.225 27.777 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.792 Vibration 3 0.608 1.937 3.180 Vibration 4 0.628 1.871 2.362 Vibration 5 0.649 1.804 1.926 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.391 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.395 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.720523D-44 -44.142352 -101.641522 Total V=0 0.373469D+17 16.572255 38.159027 Vib (Bot) 0.933104D-58 -58.030070 -133.619174 Vib (Bot) 1 0.325211D+01 0.512165 1.179303 Vib (Bot) 2 0.244591D+01 0.388440 0.894417 Vib (Bot) 3 0.177648D+01 0.249561 0.574636 Vib (Bot) 4 0.113724D+01 0.055853 0.128607 Vib (Bot) 5 0.881317D+00 -0.054868 -0.126338 Vib (Bot) 6 0.806891D+00 -0.093185 -0.214567 Vib (Bot) 7 0.646017D+00 -0.189756 -0.436930 Vib (Bot) 8 0.622347D+00 -0.205967 -0.474257 Vib (Bot) 9 0.529388D+00 -0.276226 -0.636035 Vib (Bot) 10 0.417658D+00 -0.379179 -0.873092 Vib (Bot) 11 0.399306D+00 -0.398695 -0.918028 Vib (Bot) 12 0.383331D+00 -0.416426 -0.958857 Vib (Bot) 13 0.338274D+00 -0.470731 -1.083899 Vib (Bot) 14 0.279055D+00 -0.554311 -1.276348 Vib (V=0) 0.483657D+03 2.684537 6.181375 Vib (V=0) 1 0.379032D+01 0.578676 1.332450 Vib (V=0) 2 0.299649D+01 0.476613 1.097442 Vib (V=0) 3 0.234551D+01 0.370237 0.852501 Vib (V=0) 4 0.174231D+01 0.241124 0.555209 Vib (V=0) 5 0.151327D+01 0.179917 0.414274 Vib (V=0) 6 0.144925D+01 0.161143 0.371045 Vib (V=0) 7 0.131691D+01 0.119555 0.275286 Vib (V=0) 8 0.129832D+01 0.113382 0.261072 Vib (V=0) 9 0.122818D+01 0.089263 0.205536 Vib (V=0) 10 0.115149D+01 0.061260 0.141056 Vib (V=0) 11 0.113988D+01 0.056859 0.130922 Vib (V=0) 12 0.113003D+01 0.053091 0.122247 Vib (V=0) 13 0.110368D+01 0.042843 0.098650 Vib (V=0) 14 0.107260D+01 0.030438 0.070086 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.901994D+06 5.955204 13.712363 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001658 0.000002335 0.000002900 2 6 -0.000002960 0.000001821 -0.000002006 3 6 0.000014100 0.000004681 0.000002211 4 6 0.000014596 -0.000017358 0.000000790 5 6 -0.000004443 0.000001793 -0.000003384 6 6 0.000001660 -0.000004206 -0.000000516 7 1 0.000000089 0.000000094 -0.000000200 8 1 0.000000485 0.000000202 -0.000000697 9 6 -0.000015096 -0.000000453 0.000007295 10 6 -0.000019436 0.000006019 0.000004853 11 1 -0.000000219 -0.000000174 0.000000324 12 1 -0.000000307 -0.000000094 0.000000111 13 16 -0.000006212 -0.000015172 -0.000002196 14 8 0.000006922 0.000020980 -0.000000857 15 8 0.000000421 -0.000001051 0.000001765 16 1 0.000002184 -0.000000224 -0.000004930 17 1 0.000003001 -0.000001873 -0.000004968 18 1 0.000002506 0.000003808 -0.000000502 19 1 0.000001050 -0.000001127 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020980 RMS 0.000006495 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017888 RMS 0.000003089 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 --- -0.02334 0.00302 0.00603 0.00838 0.01068 Eigenvalues --- 0.01306 0.01409 0.01567 0.01893 0.02008 Eigenvalues --- 0.02048 0.02275 0.02318 0.02727 0.02926 Eigenvalues --- 0.03033 0.03087 0.04086 0.04554 0.05110 Eigenvalues --- 0.05436 0.05721 0.06584 0.08494 0.10332 Eigenvalues --- 0.10932 0.10987 0.11104 0.11194 0.13822 Eigenvalues --- 0.14791 0.14999 0.16423 0.23647 0.26026 Eigenvalues --- 0.26167 0.26245 0.27147 0.27331 0.27780 Eigenvalues --- 0.28033 0.32124 0.36524 0.39520 0.41757 Eigenvalues --- 0.44320 0.51166 0.60582 0.63248 0.64199 Eigenvalues --- 0.70896 Eigenvectors required to have negative eigenvalues: R16 R13 D29 D32 D21 1 0.68409 0.46305 0.27731 0.24329 -0.19424 R21 D18 A22 R19 R9 1 0.15242 -0.14779 -0.10206 -0.09717 -0.07758 Angle between quadratic step and forces= 85.78 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007878 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55874 0.00000 0.00000 0.00000 0.00000 2.55873 R2 2.73753 0.00000 0.00000 0.00000 0.00000 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76010 0.00000 0.00000 0.00001 0.00001 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75962 0.00000 0.00000 0.00001 0.00001 2.75963 R7 2.59702 0.00001 0.00000 -0.00001 -0.00001 2.59701 R8 2.75835 0.00000 0.00000 0.00000 0.00000 2.75835 R9 2.58598 0.00002 0.00000 0.00000 0.00000 2.58598 R10 2.55789 0.00000 0.00000 0.00000 0.00000 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 4.39508 0.00000 0.00000 0.00028 0.00028 4.39536 R14 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R15 2.04601 0.00000 0.00000 0.00001 0.00001 2.04602 R16 3.97388 0.00000 0.00000 0.00025 0.00025 3.97413 R17 2.04709 0.00000 0.00000 0.00001 0.00001 2.04710 R18 2.04949 0.00000 0.00000 -0.00001 -0.00001 2.04948 R19 2.74355 0.00002 0.00000 0.00001 0.00001 2.74355 R20 2.69452 0.00000 0.00000 -0.00001 -0.00001 2.69451 R21 4.08156 0.00000 0.00000 -0.00004 -0.00004 4.08153 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12232 0.00000 0.00000 0.00000 0.00000 2.12233 A5 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05206 0.00000 0.00000 -0.00001 -0.00001 2.05205 A8 2.10225 0.00000 0.00000 -0.00001 -0.00001 2.10224 A9 2.12206 0.00000 0.00000 0.00001 0.00001 2.12208 A10 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 A11 2.11243 0.00000 0.00000 0.00001 0.00001 2.11244 A12 2.10318 0.00000 0.00000 0.00000 0.00000 2.10318 A13 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A14 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A15 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 1.66518 0.00000 0.00000 0.00001 0.00001 1.66519 A20 2.14318 0.00000 0.00000 0.00001 0.00001 2.14319 A21 2.11787 0.00000 0.00000 -0.00001 -0.00001 2.11786 A22 1.55024 0.00000 0.00000 -0.00006 -0.00006 1.55018 A23 1.81876 0.00000 0.00000 0.00008 0.00008 1.81885 A24 1.96302 0.00000 0.00000 -0.00001 -0.00001 1.96300 A25 1.70425 0.00000 0.00000 0.00003 0.00003 1.70428 A26 2.13292 0.00000 0.00000 0.00001 0.00001 2.13293 A27 2.16417 0.00000 0.00000 -0.00001 -0.00001 2.16416 A28 1.74811 0.00000 0.00000 0.00008 0.00008 1.74819 A29 1.97859 0.00000 0.00000 0.00001 0.00001 1.97860 A30 1.67787 0.00000 0.00000 -0.00002 -0.00002 1.67785 A31 1.83792 0.00000 0.00000 0.00002 0.00002 1.83794 A32 2.27716 0.00000 0.00000 -0.00001 -0.00001 2.27715 A33 2.11820 0.00000 0.00000 -0.00003 -0.00003 2.11817 A34 1.98696 0.00000 0.00000 0.00002 0.00002 1.98698 D1 0.01474 0.00000 0.00000 -0.00002 -0.00002 0.01472 D2 -3.12837 0.00000 0.00000 -0.00003 -0.00003 -3.12840 D3 -3.13227 0.00000 0.00000 0.00000 0.00000 -3.13227 D4 0.00781 0.00000 0.00000 -0.00002 -0.00002 0.00780 D5 -0.00153 0.00000 0.00000 -0.00002 -0.00002 -0.00155 D6 3.13269 0.00000 0.00000 -0.00002 -0.00002 3.13267 D7 -3.13791 0.00000 0.00000 -0.00004 -0.00004 -3.13795 D8 -0.00370 0.00000 0.00000 -0.00003 -0.00003 -0.00373 D9 -0.00311 0.00000 0.00000 0.00005 0.00005 -0.00306 D10 -3.02148 0.00000 0.00000 0.00003 0.00003 -3.02145 D11 3.13993 0.00000 0.00000 0.00007 0.00007 3.14000 D12 0.12156 0.00000 0.00000 0.00005 0.00005 0.12161 D13 -0.02037 0.00000 0.00000 -0.00005 -0.00005 -0.02041 D14 -3.03836 0.00000 0.00000 -0.00008 -0.00008 -3.03844 D15 2.99652 0.00000 0.00000 -0.00003 -0.00003 2.99649 D16 -0.02148 0.00000 0.00000 -0.00006 -0.00006 -0.02154 D17 1.87733 0.00000 0.00000 0.00006 0.00006 1.87739 D18 -2.79862 0.00000 0.00000 -0.00001 -0.00001 -2.79862 D19 -0.04711 0.00000 0.00000 -0.00005 -0.00005 -0.04716 D20 -1.13601 0.00000 0.00000 0.00004 0.00004 -1.13598 D21 0.47122 0.00000 0.00000 -0.00003 -0.00003 0.47120 D22 -3.06045 0.00000 0.00000 -0.00007 -0.00007 -3.06052 D23 0.03412 0.00000 0.00000 0.00001 0.00001 0.03413 D24 -3.11821 0.00000 0.00000 0.00003 0.00003 -3.11818 D25 3.05280 0.00000 0.00000 0.00004 0.00004 3.05284 D26 -0.09953 0.00000 0.00000 0.00006 0.00006 -0.09946 D27 1.03559 0.00000 0.00000 0.00003 0.00003 1.03562 D28 2.90573 0.00000 0.00000 0.00015 0.00015 2.90588 D29 -0.37607 0.00000 0.00000 0.00016 0.00016 -0.37590 D30 -1.97942 0.00000 0.00000 -0.00001 -0.00001 -1.97943 D31 -0.10928 0.00000 0.00000 0.00012 0.00012 -0.10917 D32 2.89211 0.00000 0.00000 0.00013 0.00013 2.89224 D33 -0.02338 0.00000 0.00000 0.00003 0.00003 -0.02336 D34 3.12589 0.00000 0.00000 0.00002 0.00002 3.12592 D35 3.12941 0.00000 0.00000 0.00001 0.00001 3.12942 D36 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00449 D37 1.11031 0.00000 0.00000 0.00005 0.00005 1.11036 D38 -1.24464 0.00000 0.00000 0.00006 0.00006 -1.24458 D39 -1.03357 0.00000 0.00000 0.00005 0.00005 -1.03352 D40 2.89467 0.00000 0.00000 0.00006 0.00006 2.89472 D41 -3.00411 0.00000 0.00000 0.00007 0.00007 -3.00404 D42 0.92413 0.00000 0.00000 0.00008 0.00008 0.92421 D43 -0.69739 0.00000 0.00000 0.00011 0.00011 -0.69728 D44 -2.87516 0.00000 0.00000 0.00007 0.00007 -2.87509 D45 -0.24552 0.00000 0.00000 -0.00009 -0.00009 -0.24561 D46 0.31744 0.00000 0.00000 -0.00009 -0.00009 0.31735 D47 1.78163 0.00000 0.00000 -0.00008 -0.00008 1.78155 D48 2.34460 0.00000 0.00000 -0.00008 -0.00008 2.34451 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000323 0.001800 YES RMS Displacement 0.000079 0.001200 YES Predicted change in Energy=-6.962912D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,9) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4597 -DE/DX = 0.0 ! ! R9 R(4,10) 1.3684 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0878 -DE/DX = 0.0 ! ! R13 R(9,13) 2.3258 -DE/DX = 0.0 ! ! R14 R(9,16) 1.0837 -DE/DX = 0.0 ! ! R15 R(9,17) 1.0827 -DE/DX = 0.0 ! ! R16 R(10,14) 2.1029 -DE/DX = 0.0 ! ! R17 R(10,18) 1.0833 -DE/DX = 0.0 ! ! R18 R(10,19) 1.0845 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4518 -DE/DX = 0.0 ! ! R20 R(13,15) 1.4259 -DE/DX = 0.0 ! ! R21 R(14,19) 2.1599 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.815 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.5221 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.6622 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6001 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3609 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.0389 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5741 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.45 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.5853 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0789 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.0335 -DE/DX = 0.0 ! ! A12 A(5,4,10) 120.5033 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6829 -DE/DX = 0.0 ! ! A14 A(4,5,11) 116.9642 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.35 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2222 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.89 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.8864 -DE/DX = 0.0 ! ! A19 A(3,9,13) 95.4076 -DE/DX = 0.0 ! ! A20 A(3,9,16) 122.7949 -DE/DX = 0.0 ! ! A21 A(3,9,17) 121.3451 -DE/DX = 0.0 ! ! A22 A(13,9,16) 88.8222 -DE/DX = 0.0 ! ! A23 A(13,9,17) 104.2074 -DE/DX = 0.0 ! ! A24 A(16,9,17) 112.4726 -DE/DX = 0.0 ! ! A25 A(4,10,14) 97.6464 -DE/DX = 0.0 ! ! A26 A(4,10,18) 122.2073 -DE/DX = 0.0 ! ! A27 A(4,10,19) 123.9976 -DE/DX = 0.0 ! ! A28 A(14,10,18) 100.1591 -DE/DX = 0.0 ! ! A29 A(18,10,19) 113.3648 -DE/DX = 0.0 ! ! A30 A(9,13,14) 96.1347 -DE/DX = 0.0 ! ! A31 A(9,13,15) 105.3048 -DE/DX = 0.0 ! ! A32 A(14,13,15) 130.4715 -DE/DX = 0.0 ! ! A33 A(10,14,13) 121.364 -DE/DX = 0.0 ! ! A34 A(13,14,19) 113.8443 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.8445 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.2423 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.4656 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.4476 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0874 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 179.4897 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.789 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -0.2119 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1784 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) -173.1183 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.9049 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) 6.965 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1668 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) -174.0854 -DE/DX = 0.0 ! ! D15 D(9,3,4,5) 171.688 -DE/DX = 0.0 ! ! D16 D(9,3,4,10) -1.2306 -DE/DX = 0.0 ! ! D17 D(2,3,9,13) 107.5632 -DE/DX = 0.0 ! ! D18 D(2,3,9,16) -160.349 -DE/DX = 0.0 ! ! D19 D(2,3,9,17) -2.6991 -DE/DX = 0.0 ! ! D20 D(4,3,9,13) -65.0887 -DE/DX = 0.0 ! ! D21 D(4,3,9,16) 26.9991 -DE/DX = 0.0 ! ! D22 D(4,3,9,17) -175.351 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 1.9549 -DE/DX = 0.0 ! ! D24 D(3,4,5,11) -178.66 -DE/DX = 0.0 ! ! D25 D(10,4,5,6) 174.9125 -DE/DX = 0.0 ! ! D26 D(10,4,5,11) -5.7024 -DE/DX = 0.0 ! ! D27 D(3,4,10,14) 59.3349 -DE/DX = 0.0 ! ! D28 D(3,4,10,18) 166.4862 -DE/DX = 0.0 ! ! D29 D(3,4,10,19) -21.5469 -DE/DX = 0.0 ! ! D30 D(5,4,10,14) -113.4126 -DE/DX = 0.0 ! ! D31 D(5,4,10,18) -6.2613 -DE/DX = 0.0 ! ! D32 D(5,4,10,19) 165.7056 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -1.3397 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 179.1006 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 179.3021 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) -0.2577 -DE/DX = 0.0 ! ! D37 D(3,9,13,14) 63.6159 -DE/DX = 0.0 ! ! D38 D(3,9,13,15) -71.3126 -DE/DX = 0.0 ! ! D39 D(16,9,13,14) -59.2193 -DE/DX = 0.0 ! ! D40 D(16,9,13,15) 165.8522 -DE/DX = 0.0 ! ! D41 D(17,9,13,14) -172.1227 -DE/DX = 0.0 ! ! D42 D(17,9,13,15) 52.9488 -DE/DX = 0.0 ! ! D43 D(4,10,14,13) -39.9574 -DE/DX = 0.0 ! ! D44 D(18,10,14,13) -164.7347 -DE/DX = 0.0 ! ! D45 D(9,13,14,10) -14.0674 -DE/DX = 0.0 ! ! D46 D(9,13,14,19) 18.1882 -DE/DX = 0.0 ! ! D47 D(15,13,14,10) 102.0798 -DE/DX = 0.0 ! ! D48 D(15,13,14,19) 134.3355 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-261|Freq|RPM6|ZDO|C8H8O2S1|JJR115|23-Feb-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||S ite B ENDO unfrozen TS PM6 to TS ex 3 jjr115||0,1|C,2.4871726479,-1.23 18823692,0.1909656688|C,1.3857361872,-1.4167578286,-0.5745680336|C,0.4 751142024,-0.3173899245,-0.88353808|C,0.7912981919,0.9974777002,-0.332 4373027|C,1.9772318439,1.1225498006,0.5092959787|C,2.7929879343,0.0693 959321,0.7492667788|H,3.170585087,-2.0514502172,0.4136808874|H,1.14065 9377,-2.3942685789,-0.9888620153|C,-0.7070520059,-0.55643675,-1.542323 9449|C,-0.0728544082,2.0488392744,-0.4756561186|H,2.1836945332,2.10731 36049,0.9294432096|H,3.68544334,0.1622693524,1.364284008|S,-2.06573244 48,-0.2124162688,0.3137118807|O,-1.7257786747,1.1870131241,0.497599228 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