Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11472. 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 06-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_pm63.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.78423 0.11993 -0.77067 C 1.95938 1.15804 -0.50475 C 0.77961 1.00538 0.34502 C 0.48894 -0.32553 0.88321 C 1.41182 -1.40789 0.54343 C 2.50052 -1.1961 -0.23119 H -0.87353 2.06463 1.26303 H 3.66943 0.23325 -1.39291 H 2.14952 2.15265 -0.90926 C -0.09098 2.04145 0.51318 C -0.67147 -0.59045 1.56193 H 1.18403 -2.39522 0.94442 H 3.19196 -2.00226 -0.47671 H -1.23929 0.1734 2.08024 S -2.07382 -0.27105 -0.28685 O -1.77276 1.13152 -0.46974 H 0.00118 2.97081 -0.03517 H -0.91451 -1.58981 1.90051 O -1.84723 -1.39397 -1.13346 Add virtual bond connecting atoms O16 and H7 Dist= 4.09D+00. Add virtual bond connecting atoms O16 and C10 Dist= 4.06D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3523 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4503 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0879 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.462 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0904 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4647 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3637 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4624 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3702 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3528 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0897 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0901 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0841 calculate D2E/DX2 analytically ! ! R14 R(7,16) 2.1637 calculate D2E/DX2 analytically ! ! R15 R(10,16) 2.15 calculate D2E/DX2 analytically ! ! R16 R(10,17) 1.083 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0838 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.0828 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4461 calculate D2E/DX2 analytically ! ! R20 R(15,19) 1.4244 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2723 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.9242 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.8023 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.7596 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3928 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.8457 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.9435 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4989 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.2214 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.5097 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.7191 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4266 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6695 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9471 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3833 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8283 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.5938 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.5774 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 124.2208 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 96.9761 calculate D2E/DX2 analytically ! ! A21 A(3,10,17) 122.3582 calculate D2E/DX2 analytically ! ! A22 A(7,10,17) 113.1605 calculate D2E/DX2 analytically ! ! A23 A(16,10,17) 101.4357 calculate D2E/DX2 analytically ! ! A24 A(4,11,14) 122.9801 calculate D2E/DX2 analytically ! ! A25 A(4,11,18) 121.5633 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 112.5423 calculate D2E/DX2 analytically ! ! A27 A(16,15,19) 131.0184 calculate D2E/DX2 analytically ! ! A28 A(7,16,15) 113.7971 calculate D2E/DX2 analytically ! ! A29 A(10,16,15) 121.031 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.1627 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.3581 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.2519 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.2273 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0009 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.736 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.6031 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.1338 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.4924 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -174.9161 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.0058 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 5.5822 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.6913 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -172.5933 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 174.0649 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.7804 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -168.0168 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) 114.0147 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,17) 5.7146 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) 18.7778 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,16) -59.1907 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,17) -167.4908 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.4098 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.6924 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 173.7854 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -6.3168 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -24.9602 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,18) 175.8123 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) 161.9482 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) 2.7207 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -0.7893 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 179.4844 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.3174 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.4089 calculate D2E/DX2 analytically ! ! D35 D(3,10,16,15) 40.0593 calculate D2E/DX2 analytically ! ! D36 D(17,10,16,15) 165.1502 calculate D2E/DX2 analytically ! ! D37 D(19,15,16,7) -134.6311 calculate D2E/DX2 analytically ! ! D38 D(19,15,16,10) -102.7423 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 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 2.784228 0.119932 -0.770667 2 6 0 1.959382 1.158043 -0.504753 3 6 0 0.779605 1.005376 0.345023 4 6 0 0.488939 -0.325526 0.883208 5 6 0 1.411818 -1.407890 0.543431 6 6 0 2.500519 -1.196098 -0.231187 7 1 0 -0.873534 2.064628 1.263031 8 1 0 3.669426 0.233248 -1.392905 9 1 0 2.149516 2.152652 -0.909259 10 6 0 -0.090979 2.041449 0.513181 11 6 0 -0.671471 -0.590454 1.561931 12 1 0 1.184029 -2.395220 0.944416 13 1 0 3.191963 -2.002261 -0.476711 14 1 0 -1.239294 0.173399 2.080242 15 16 0 -2.073816 -0.271053 -0.286851 16 8 0 -1.772764 1.131520 -0.469736 17 1 0 0.001182 2.970808 -0.035173 18 1 0 -0.914506 -1.589805 1.900509 19 8 0 -1.847232 -1.393970 -1.133456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352315 0.000000 3 C 2.459124 1.461951 0.000000 4 C 2.863929 2.507911 1.464729 0.000000 5 C 2.438156 2.825337 2.502581 1.462418 0.000000 6 C 1.450333 2.430977 2.853077 2.458907 1.352834 7 H 4.614867 3.460111 2.167400 2.777307 4.218891 8 H 1.087932 2.137361 3.459428 3.950749 3.396988 9 H 2.134014 1.090423 2.183145 3.480204 3.915605 10 C 3.688809 2.453686 1.363687 2.464913 3.762613 11 C 4.229364 3.774892 2.476522 1.370184 2.458788 12 H 3.439206 3.914964 3.476620 2.184154 1.089724 13 H 2.180908 3.392280 3.942157 3.459358 2.136091 14 H 4.931457 4.228859 2.789108 2.160696 3.448283 15 S 4.897707 4.284447 3.189130 2.817751 3.759177 16 O 4.677611 3.732405 2.682225 3.011435 4.197222 17 H 4.051394 2.709459 2.147886 3.456465 4.636558 18 H 4.872270 4.647062 3.467638 2.145451 2.699359 19 O 4.886096 4.625835 3.852666 3.265915 3.665181 6 7 8 9 10 6 C 0.000000 7 H 4.924353 0.000000 8 H 2.181505 5.571933 0.000000 9 H 3.434692 3.723630 2.495626 0.000000 10 C 4.213271 1.084069 4.587309 2.656223 0.000000 11 C 3.693724 2.679483 5.315348 4.646437 2.892017 12 H 2.133795 4.921923 4.306868 5.005139 4.636339 13 H 1.090081 6.007874 2.462698 4.305473 5.301810 14 H 4.604827 2.092453 6.013474 4.933416 2.695166 15 S 4.667263 3.049298 5.870477 4.908999 3.149501 16 O 4.871926 2.163744 5.592546 4.076784 2.149999 17 H 4.862943 1.808763 4.774273 2.459420 1.083002 18 H 4.044939 3.709843 5.931486 5.593658 3.973523 19 O 4.444793 4.318928 5.757488 5.348157 4.194990 11 12 13 14 15 11 C 0.000000 12 H 2.661087 0.000000 13 H 4.590793 2.491148 0.000000 14 H 1.083762 3.709501 5.559455 0.000000 15 S 2.342346 4.079419 5.546310 2.548940 0.000000 16 O 2.881963 4.814597 5.871043 2.775783 1.446129 17 H 3.960529 5.581485 5.925154 3.720115 3.857282 18 H 1.082776 2.442674 4.762812 1.801854 2.804933 19 O 3.048469 3.809015 5.118087 3.626857 1.424438 16 17 18 19 16 O 0.000000 17 H 2.592047 0.000000 18 H 3.709485 5.038307 0.000000 19 O 2.612311 4.865609 3.180137 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 2.784228 0.119932 -0.770667 2 6 0 1.959382 1.158043 -0.504753 3 6 0 0.779605 1.005376 0.345023 4 6 0 0.488939 -0.325526 0.883208 5 6 0 1.411818 -1.407890 0.543431 6 6 0 2.500519 -1.196098 -0.231187 7 1 0 -0.873534 2.064628 1.263031 8 1 0 3.669426 0.233248 -1.392905 9 1 0 2.149516 2.152652 -0.909259 10 6 0 -0.090979 2.041449 0.513181 11 6 0 -0.671471 -0.590454 1.561931 12 1 0 1.184029 -2.395220 0.944416 13 1 0 3.191963 -2.002261 -0.476711 14 1 0 -1.239294 0.173399 2.080242 15 16 0 -2.073816 -0.271053 -0.286851 16 8 0 -1.772764 1.131520 -0.469736 17 1 0 0.001182 2.970808 -0.035173 18 1 0 -0.914506 -1.589805 1.900509 19 8 0 -1.847232 -1.393970 -1.133456 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6496186 0.8066115 0.6844783 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.261428338240 0.226638491809 -1.456349569653 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 3.702695405709 2.188384064172 -0.953844934752 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.473239961762 1.899885368831 0.651998979547 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 0.923960685524 -0.615154890282 1.669021238374 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 2.667949135382 -2.660526523523 1.026935762120 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 4.725295888274 -2.260297760988 -0.436880115483 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -1.650739896330 3.901581728558 2.386782687345 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 6.934210143546 0.440774605104 -2.632208979127 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 4.061996698956 4.067922663461 -1.718250493861 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -0.171925264849 3.857779684149 0.969771546600 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -1.268896444225 -1.115796133066 2.951621828464 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 2.237490205367 -4.526309802327 1.784687595515 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 6.031935599641 -3.783725122237 -0.900853234534 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -2.341926325772 0.327676902488 3.931087670126 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 -3.918944404425 -0.512215568880 -0.542069830944 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 -3.350038425027 2.138263250810 -0.887672394757 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 H17 Shell 17 S 6 bf 52 - 52 0.002233883112 5.614013663580 -0.066467337272 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 53 - 53 -1.728166140127 -3.004295808109 3.591441523084 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 O19 Shell 19 SP 6 bf 54 - 57 -3.490762816534 -2.634221192692 -2.141921423676 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 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 340.6071216562 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) = -0.554537826133E-02 A.U. after 22 cycles NFock= 21 Conv=0.99D-08 -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 nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.36D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.43D-03 Max=1.08D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.14D-03 Max=1.46D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.59D-04 Max=3.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.50D-05 Max=7.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.52D-05 Max=2.02D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.08D-06 Max=9.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.07D-06 Max=1.89D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.12D-07 Max=6.02D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.36D-07 Max=1.34D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.49D-08 Max=2.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.82D-09 Max=4.47D-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 -- -1.16857 -1.09734 -1.08389 -1.01630 -0.99036 Alpha occ. eigenvalues -- -0.90341 -0.84556 -0.77261 -0.74464 -0.71373 Alpha occ. eigenvalues -- -0.63298 -0.61073 -0.59188 -0.56275 -0.54152 Alpha occ. eigenvalues -- -0.53491 -0.52744 -0.51805 -0.50985 -0.49593 Alpha occ. eigenvalues -- -0.47944 -0.45364 -0.43862 -0.43314 -0.42476 Alpha occ. eigenvalues -- -0.40058 -0.38047 -0.34234 -0.31178 Alpha virt. eigenvalues -- -0.03568 -0.00743 0.02273 0.03260 0.04434 Alpha virt. eigenvalues -- 0.09307 0.10518 0.14016 0.14267 0.15736 Alpha virt. eigenvalues -- 0.16867 0.18219 0.18840 0.19417 0.20690 Alpha virt. eigenvalues -- 0.20871 0.21355 0.21508 0.21556 0.22327 Alpha virt. eigenvalues -- 0.22449 0.22632 0.23280 0.28744 0.29683 Alpha virt. eigenvalues -- 0.30272 0.30803 0.33878 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16857 -1.09734 -1.08389 -1.01630 -0.99036 1 1 C 1S 0.01362 0.26948 -0.17459 0.36924 0.17131 2 1PX -0.00781 -0.09002 0.05060 -0.04050 -0.04697 3 1PY -0.00017 -0.00103 0.00498 -0.04523 0.13636 4 1PZ 0.00452 0.05991 -0.03535 0.03966 -0.00540 5 2 C 1S 0.02138 0.29884 -0.16584 0.15028 0.38018 6 1PX -0.00970 -0.03290 -0.00062 0.12968 -0.03347 7 1PY -0.00688 -0.08714 0.05664 -0.11236 0.01514 8 1PZ 0.00622 0.04524 -0.01680 -0.05379 0.01849 9 3 C 1S 0.06330 0.37505 -0.13424 -0.27523 0.29973 10 1PX -0.02243 0.00820 -0.04489 0.16525 0.03723 11 1PY -0.01637 -0.05709 0.03846 -0.04657 0.19020 12 1PZ 0.00483 -0.00455 0.01282 -0.08397 -0.08711 13 4 C 1S 0.09206 0.37314 -0.15029 -0.27749 -0.30457 14 1PX -0.03335 0.03404 -0.04586 0.15118 0.04149 15 1PY 0.00621 0.03380 0.00904 -0.08192 0.18651 16 1PZ -0.00839 -0.04167 0.02702 -0.06273 -0.06219 17 5 C 1S 0.03447 0.29578 -0.17629 0.14713 -0.36814 18 1PX -0.01379 0.00823 -0.01854 0.15537 0.03680 19 1PY 0.01481 0.10142 -0.05043 -0.00930 -0.01935 20 1PZ 0.00072 -0.03210 0.02551 -0.09736 -0.01827 21 6 C 1S 0.01595 0.27272 -0.17989 0.37458 -0.16363 22 1PX -0.00878 -0.07317 0.04174 -0.01385 0.08866 23 1PY 0.00507 0.07145 -0.04258 0.06739 0.07634 24 1PZ 0.00351 0.02950 -0.01646 -0.00763 -0.07880 25 7 H 1S 0.02504 0.08140 0.00986 -0.14832 0.09719 26 8 H 1S 0.00267 0.07667 -0.05251 0.13963 0.06850 27 9 H 1S 0.00600 0.09343 -0.05011 0.03703 0.17652 28 10 C 1S 0.04084 0.20226 -0.02235 -0.33236 0.31885 29 1PX -0.00084 0.05042 -0.04071 -0.04076 0.09033 30 1PY -0.02733 -0.08569 0.01261 0.08734 -0.03658 31 1PZ -0.00064 -0.00943 0.00240 -0.01452 -0.04000 32 11 C 1S 0.09450 0.18297 -0.04184 -0.31649 -0.30345 33 1PX -0.00157 0.08172 -0.03977 -0.07334 -0.09421 34 1PY 0.01433 0.03531 0.01224 -0.05323 0.03024 35 1PZ -0.04414 -0.04967 0.01658 0.04435 0.04195 36 12 H 1S 0.01259 0.09000 -0.05477 0.03585 -0.16804 37 13 H 1S 0.00331 0.07833 -0.05474 0.14314 -0.06633 38 14 H 1S 0.04403 0.07378 0.00147 -0.14229 -0.09315 39 15 S 1S 0.62682 -0.05276 0.05490 0.03509 -0.00544 40 1PX 0.11749 0.02620 0.01452 -0.03431 -0.01736 41 1PY 0.01297 0.19232 0.41628 0.07420 -0.00075 42 1PZ -0.18467 0.10012 0.08718 -0.05553 -0.04522 43 1D 0 -0.02824 -0.00947 -0.03153 -0.01035 -0.00137 44 1D+1 -0.01033 0.00703 0.00526 -0.00490 -0.00425 45 1D-1 0.04687 -0.03280 -0.05445 -0.00599 0.00707 46 1D+2 -0.08457 0.00694 -0.02300 -0.01861 -0.00526 47 1D-2 0.00586 0.01519 0.03263 0.00446 0.00163 48 16 O 1S 0.40272 0.20161 0.57799 0.14342 0.02833 49 1PX -0.02806 0.01021 -0.04532 -0.05477 0.01980 50 1PY -0.23920 -0.04284 -0.17459 -0.05957 0.01313 51 1PZ 0.01085 0.03519 0.04026 -0.02879 0.00210 52 17 H 1S 0.00991 0.06734 -0.00812 -0.11450 0.14720 53 18 H 1S 0.03363 0.05680 -0.02151 -0.10851 -0.13897 54 19 O 1S 0.46999 -0.30559 -0.47101 -0.01855 0.05582 55 1PX -0.02561 0.02639 0.02924 -0.00864 -0.00863 56 1PY 0.22724 -0.08083 -0.09205 0.00978 0.01351 57 1PZ 0.14272 -0.06294 -0.09810 -0.01290 -0.00187 6 7 8 9 10 O O O O O Eigenvalues -- -0.90341 -0.84556 -0.77261 -0.74464 -0.71373 1 1 C 1S -0.27036 0.29777 0.11038 0.16583 -0.18812 2 1PX 0.02941 0.11833 0.06137 0.05583 -0.07333 3 1PY -0.20480 -0.16008 -0.22642 0.06442 -0.08841 4 1PZ 0.03490 -0.03705 0.02157 -0.05431 0.07438 5 2 C 1S -0.29971 -0.17652 -0.28583 -0.07151 0.10757 6 1PX -0.14196 0.14051 -0.05409 0.15097 -0.18328 7 1PY 0.07304 -0.04488 -0.17346 -0.07477 0.09191 8 1PZ 0.07204 -0.08601 0.08573 -0.08251 0.10068 9 3 C 1S 0.11630 -0.19476 0.21496 -0.14803 0.15955 10 1PX -0.13381 -0.17482 -0.10407 -0.08501 0.12181 11 1PY 0.14213 0.14950 -0.25786 -0.05187 0.03126 12 1PZ 0.04045 0.06561 0.14689 0.06654 -0.08793 13 4 C 1S -0.13348 -0.18577 0.20923 0.15559 -0.13174 14 1PX 0.15009 -0.22029 0.01978 0.04544 -0.09087 15 1PY 0.01904 0.00677 0.30255 -0.10547 0.13284 16 1PZ -0.08878 0.12767 -0.08297 0.03007 0.05401 17 5 C 1S 0.28220 -0.19880 -0.29604 0.05576 -0.12581 18 1PX 0.16021 0.12346 0.01886 -0.15328 0.18396 19 1PY -0.05491 -0.07748 0.19025 0.06302 -0.06490 20 1PZ -0.08789 -0.06634 -0.05971 0.09277 -0.09889 21 6 C 1S 0.29814 0.27977 0.09986 -0.14636 0.19066 22 1PX -0.08892 0.16918 0.14199 -0.00207 0.04559 23 1PY -0.14252 0.04550 0.14509 0.10514 -0.12720 24 1PZ 0.09796 -0.12553 -0.13110 -0.02464 0.00614 25 7 H 1S 0.15128 0.19400 -0.06854 0.12976 -0.16287 26 8 H 1S -0.13066 0.19192 0.05892 0.12486 -0.15402 27 9 H 1S -0.12504 -0.06820 -0.25010 -0.03889 0.05813 28 10 C 1S 0.36361 0.27826 -0.15096 0.12938 -0.20929 29 1PX 0.01987 -0.08996 0.02007 -0.13985 0.10567 30 1PY -0.00659 0.05743 -0.17449 0.07964 -0.11863 31 1PZ -0.00384 0.04857 0.05014 0.02545 -0.06671 32 11 C 1S -0.33395 0.31241 -0.16628 -0.08989 0.23814 33 1PX -0.02879 -0.09707 0.08359 0.16453 -0.10789 34 1PY 0.00395 0.02604 0.14196 -0.02038 0.00855 35 1PZ 0.01067 0.05916 -0.08303 -0.02500 0.13735 36 12 H 1S 0.11660 -0.07523 -0.25212 0.03081 -0.06635 37 13 H 1S 0.14819 0.18471 0.05289 -0.11020 0.16213 38 14 H 1S -0.13591 0.20817 -0.07592 -0.10582 0.17926 39 15 S 1S -0.03745 0.03311 -0.01345 -0.41559 -0.31038 40 1PX -0.01723 0.02946 0.00530 0.01554 0.02070 41 1PY 0.00350 -0.03114 0.01346 -0.00099 0.00060 42 1PZ -0.05247 0.07667 -0.02741 -0.08625 -0.00380 43 1D 0 -0.00214 0.00655 -0.00188 -0.00268 0.00097 44 1D+1 -0.00491 0.00523 -0.00113 -0.00456 0.00102 45 1D-1 0.00747 0.00428 0.00058 0.01188 -0.00099 46 1D+2 -0.00443 0.00988 0.00028 -0.00867 -0.00687 47 1D-2 0.00227 -0.00052 0.00213 0.00051 -0.00093 48 16 O 1S 0.05419 -0.05078 -0.02255 0.41815 0.29986 49 1PX 0.03069 0.04634 -0.00206 0.07228 0.01964 50 1PY 0.03266 0.03109 -0.02588 0.24932 0.15830 51 1PZ 0.00646 0.05514 -0.01106 -0.02755 -0.04248 52 17 H 1S 0.16489 0.13726 -0.17406 0.09046 -0.13552 53 18 H 1S -0.14937 0.15328 -0.18104 -0.05967 0.14935 54 19 O 1S 0.06116 -0.01822 0.00542 0.40102 0.31524 55 1PX -0.00667 0.00827 0.00050 0.02970 0.03324 56 1PY 0.00550 -0.00629 0.00532 -0.14795 -0.15571 57 1PZ -0.01142 0.02178 -0.01242 -0.13595 -0.10964 11 12 13 14 15 O O O O O Eigenvalues -- -0.63298 -0.61073 -0.59188 -0.56275 -0.54152 1 1 C 1S 0.03621 -0.03114 -0.19070 0.01306 -0.02071 2 1PX 0.30272 -0.00915 -0.14383 -0.04138 0.09318 3 1PY -0.01555 0.30641 -0.03024 -0.04681 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25 7 H 1S 0.84672 26 8 H 1S 0.84666 27 9 H 1S 0.85554 28 10 C 1S 1.13597 29 1PX 0.95936 30 1PY 1.03215 31 1PZ 0.99764 32 11 C 1S 1.12784 33 1PX 1.08917 34 1PY 1.16991 35 1PZ 1.13262 36 12 H 1S 0.83847 37 13 H 1S 0.85699 38 14 H 1S 0.82669 39 15 S 1S 1.87686 40 1PX 0.82224 41 1PY 0.77125 42 1PZ 0.85861 43 1D 0 0.07191 44 1D+1 0.01465 45 1D-1 0.12501 46 1D+2 0.19080 47 1D-2 0.08009 48 16 O 1S 1.88322 49 1PX 1.62548 50 1PY 1.42295 51 1PZ 1.71120 52 17 H 1S 0.85187 53 18 H 1S 0.82683 54 19 O 1S 1.87444 55 1PX 1.63982 56 1PY 1.46852 57 1PZ 1.63634 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.204120 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.086008 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.123791 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.816670 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.239284 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.062318 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 O 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 0.846722 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846664 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.855536 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.125125 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.519540 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838471 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.856990 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.826687 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.811420 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.642850 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.851866 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826825 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.619113 Mulliken charges: 1 1 C -0.204120 2 C -0.086008 3 C -0.123791 4 C 0.183330 5 C -0.239284 6 C -0.062318 7 H 0.153278 8 H 0.153336 9 H 0.144464 10 C -0.125125 11 C -0.519540 12 H 0.161529 13 H 0.143010 14 H 0.173313 15 S 1.188580 16 O -0.642850 17 H 0.148134 18 H 0.173175 19 O -0.619113 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050785 2 C 0.058457 3 C -0.123791 4 C 0.183330 5 C -0.077755 6 C 0.080693 10 C 0.176287 11 C -0.173052 15 S 1.188580 16 O -0.642850 19 O -0.619113 APT charges: 1 1 C -0.204120 2 C -0.086008 3 C -0.123791 4 C 0.183330 5 C -0.239284 6 C -0.062318 7 H 0.153278 8 H 0.153336 9 H 0.144464 10 C -0.125125 11 C -0.519540 12 H 0.161529 13 H 0.143010 14 H 0.173313 15 S 1.188580 16 O -0.642850 17 H 0.148134 18 H 0.173175 19 O -0.619113 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.050785 2 C 0.058457 3 C -0.123791 4 C 0.183330 5 C -0.077755 6 C 0.080693 10 C 0.176287 11 C -0.173052 15 S 1.188580 16 O -0.642850 19 O -0.619113 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4769 Y= 1.2939 Z= 2.4427 Tot= 2.8050 N-N= 3.406071216562D+02 E-N=-6.097871273206D+02 KE=-3.438382433508D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168571 -0.909910 2 O -1.097344 -1.064441 3 O -1.083888 -0.910846 4 O -1.016300 -1.016470 5 O -0.990360 -1.004848 6 O -0.903408 -0.910938 7 O -0.845560 -0.860241 8 O -0.772606 -0.777889 9 O -0.744639 -0.662271 10 O -0.713726 -0.678141 11 O -0.632976 -0.623569 12 O -0.610729 -0.581380 13 O -0.591877 -0.609727 14 O -0.562746 -0.452634 15 O -0.541515 -0.409318 16 O -0.534912 -0.437712 17 O -0.527435 -0.523222 18 O -0.518048 -0.432992 19 O -0.509846 -0.519659 20 O -0.495927 -0.484184 21 O -0.479440 -0.446169 22 O -0.453639 -0.443608 23 O -0.438623 -0.329233 24 O -0.433145 -0.422742 25 O -0.424763 -0.293874 26 O -0.400578 -0.385061 27 O -0.380474 -0.373737 28 O -0.342344 -0.290359 29 O -0.311775 -0.336736 30 V -0.035682 -0.294375 31 V -0.007427 -0.168756 32 V 0.022734 -0.138449 33 V 0.032604 -0.270754 34 V 0.044335 -0.201541 35 V 0.093068 -0.228736 36 V 0.105182 -0.039814 37 V 0.140161 -0.217567 38 V 0.142667 -0.211998 39 V 0.157360 -0.230201 40 V 0.168665 -0.198333 41 V 0.182191 -0.211092 42 V 0.188402 -0.207773 43 V 0.194173 -0.212619 44 V 0.206899 -0.223876 45 V 0.208709 -0.235834 46 V 0.213551 -0.245344 47 V 0.215084 -0.238942 48 V 0.215563 -0.258236 49 V 0.223268 -0.221382 50 V 0.224494 -0.222065 51 V 0.226317 -0.232612 52 V 0.232798 -0.241205 53 V 0.287439 -0.063523 54 V 0.296826 -0.120928 55 V 0.302720 -0.094728 56 V 0.308026 -0.103126 57 V 0.338781 -0.039154 Total kinetic energy from orbitals=-3.438382433508D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 96.528 -5.980 124.320 -20.514 1.493 49.579 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 -0.000000885 0.000001997 -0.000008114 2 6 0.000008390 0.000028104 -0.000013289 3 6 -0.000020584 -0.000062025 0.000044471 4 6 0.000036071 0.000038693 -0.000030416 5 6 -0.000002741 -0.000006476 -0.000000068 6 6 -0.000003020 0.000000777 0.000009405 7 1 0.000003087 0.000005708 0.000006776 8 1 -0.000002367 0.000001063 0.000006615 9 1 0.000004145 -0.000004593 0.000000243 10 6 0.001693868 0.000915302 0.000975069 11 6 0.001231846 -0.000325910 0.001659878 12 1 -0.000000542 0.000002499 -0.000003765 13 1 -0.000005241 0.000001104 -0.000001365 14 1 -0.000002277 0.000016482 -0.000000819 15 16 -0.001253339 0.000240036 -0.001613249 16 8 -0.001681033 -0.000842022 -0.001001621 17 1 -0.000005688 -0.000002830 -0.000004465 18 1 0.000000347 0.000018655 -0.000006277 19 8 -0.000000037 -0.000026565 -0.000019009 ------------------------------------------------------------------- Cartesian Forces: Max 0.001693868 RMS 0.000559119 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005057203 RMS 0.001082330 Search for a saddle point. Step number 1 out of a maximum of 97 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 0.00457 0.00604 0.00834 0.01051 Eigenvalues --- 0.01376 0.01782 0.01940 0.02264 0.02308 Eigenvalues --- 0.02625 0.02701 0.02828 0.03050 0.03172 Eigenvalues --- 0.03396 0.06182 0.07171 0.08164 0.08629 Eigenvalues --- 0.09604 0.10341 0.10843 0.10937 0.11145 Eigenvalues --- 0.11298 0.13677 0.14754 0.14918 0.16466 Eigenvalues --- 0.18985 0.23972 0.26147 0.26237 0.26506 Eigenvalues --- 0.27008 0.27303 0.27441 0.28023 0.28221 Eigenvalues --- 0.31995 0.40052 0.41620 0.44635 0.46268 Eigenvalues --- 0.49484 0.60660 0.64542 0.68643 0.71078 Eigenvalues --- 0.88305 Eigenvectors required to have negative eigenvalues: R15 D27 D20 D17 D29 1 -0.72212 -0.31277 0.30374 0.25695 -0.24048 R14 A27 R19 D30 D14 1 -0.17940 -0.12397 0.11822 0.10307 0.10210 RFO step: Lambda0=5.120345497D-04 Lambda=-1.94951227D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01988635 RMS(Int)= 0.00027011 Iteration 2 RMS(Cart)= 0.00035734 RMS(Int)= 0.00006799 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00006799 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55550 -0.00009 0.00000 0.00259 0.00259 2.55809 R2 2.74073 -0.00020 0.00000 -0.00352 -0.00352 2.73721 R3 2.05589 -0.00001 0.00000 -0.00024 -0.00024 2.05565 R4 2.76269 0.00013 0.00000 -0.00469 -0.00469 2.75799 R5 2.06060 0.00000 0.00000 -0.00010 -0.00010 2.06050 R6 2.76794 0.00078 0.00000 -0.00936 -0.00936 2.75858 R7 2.57699 0.00081 0.00000 0.00982 0.00982 2.58681 R8 2.76357 0.00007 0.00000 -0.00383 -0.00383 2.75974 R9 2.58927 -0.00017 0.00000 0.00873 0.00873 2.59801 R10 2.55649 -0.00012 0.00000 0.00247 0.00247 2.55895 R11 2.05928 0.00000 0.00000 -0.00025 -0.00025 2.05903 R12 2.05995 0.00000 0.00000 0.00008 0.00008 2.06003 R13 2.04859 0.00002 0.00000 0.00089 0.00096 2.04956 R14 4.08888 0.00057 0.00000 -0.01158 -0.01160 4.07728 R15 4.06291 0.00318 0.00000 -0.10731 -0.10733 3.95558 R16 2.04658 0.00000 0.00000 0.00056 0.00056 2.04714 R17 2.04801 0.00001 0.00000 0.00008 0.00008 2.04809 R18 2.04615 -0.00002 0.00000 -0.00001 -0.00001 2.04614 R19 2.73279 -0.00015 0.00000 0.01197 0.01197 2.74476 R20 2.69180 0.00003 0.00000 0.00328 0.00328 2.69508 A1 2.09915 0.00000 0.00000 -0.00103 -0.00104 2.09811 A2 2.12798 0.00000 0.00000 -0.00069 -0.00068 2.12730 A3 2.05604 0.00000 0.00000 0.00172 0.00172 2.05776 A4 2.12511 0.00031 0.00000 -0.00145 -0.00145 2.12365 A5 2.11870 -0.00016 0.00000 -0.00082 -0.00082 2.11788 A6 2.03934 -0.00015 0.00000 0.00225 0.00225 2.04159 A7 2.05850 -0.00035 0.00000 0.00264 0.00262 2.06112 A8 2.10310 -0.00177 0.00000 -0.00020 -0.00022 2.10289 A9 2.11571 0.00218 0.00000 -0.00348 -0.00349 2.11222 A10 2.05093 -0.00015 0.00000 0.00120 0.00118 2.05211 A11 2.12440 0.00105 0.00000 -0.00256 -0.00257 2.12183 A12 2.10184 -0.00083 0.00000 0.00034 0.00033 2.10217 A13 2.12353 0.00024 0.00000 -0.00127 -0.00127 2.12226 A14 2.04111 -0.00012 0.00000 0.00174 0.00175 2.04286 A15 2.11854 -0.00012 0.00000 -0.00047 -0.00047 2.11807 A16 2.10885 -0.00002 0.00000 -0.00026 -0.00026 2.10859 A17 2.05240 0.00001 0.00000 0.00132 0.00133 2.05373 A18 2.12193 0.00001 0.00000 -0.00107 -0.00107 2.12086 A19 2.16806 -0.00044 0.00000 -0.00375 -0.00400 2.16407 A20 1.69255 0.00506 0.00000 0.01293 0.01296 1.70551 A21 2.13555 -0.00037 0.00000 -0.00286 -0.00295 2.13260 A22 1.97502 0.00072 0.00000 0.00376 0.00364 1.97867 A23 1.77039 -0.00363 0.00000 -0.02691 -0.02690 1.74349 A24 2.14641 -0.00002 0.00000 -0.00370 -0.00386 2.14255 A25 2.12168 0.00001 0.00000 -0.00452 -0.00468 2.11700 A26 1.96423 0.00000 0.00000 -0.00158 -0.00175 1.96248 A27 2.28670 0.00001 0.00000 -0.01148 -0.01148 2.27523 A28 1.98613 0.00237 0.00000 0.00119 0.00151 1.98765 A29 2.11239 0.00342 0.00000 0.00776 0.00752 2.11991 D1 0.02029 -0.00023 0.00000 0.00364 0.00364 0.02393 D2 -3.13039 0.00000 0.00000 0.00106 0.00107 -3.12932 D3 -3.12854 -0.00019 0.00000 0.00314 0.00313 -3.12541 D4 0.00397 0.00003 0.00000 0.00056 0.00056 0.00453 D5 -0.00002 -0.00019 0.00000 0.00229 0.00228 0.00227 D6 3.13698 0.00007 0.00000 0.00162 0.00161 3.13860 D7 -3.13467 -0.00022 0.00000 0.00278 0.00278 -3.13189 D8 0.00234 0.00004 0.00000 0.00211 0.00211 0.00445 D9 -0.02605 0.00060 0.00000 -0.01045 -0.01045 -0.03650 D10 -3.05286 -0.00013 0.00000 -0.00006 -0.00004 -3.05290 D11 3.12424 0.00038 0.00000 -0.00797 -0.00797 3.11627 D12 0.09743 -0.00035 0.00000 0.00242 0.00244 0.09986 D13 0.01206 -0.00054 0.00000 0.01117 0.01118 0.02325 D14 -3.01232 -0.00119 0.00000 0.02102 0.02102 -2.99130 D15 3.03801 -0.00009 0.00000 0.00093 0.00094 3.03895 D16 0.01362 -0.00074 0.00000 0.01078 0.01078 0.02440 D17 -2.93245 -0.00017 0.00000 0.04570 0.04570 -2.88675 D18 1.98993 -0.00221 0.00000 -0.01318 -0.01317 1.97677 D19 0.09974 -0.00120 0.00000 0.01177 0.01178 0.11152 D20 0.32773 -0.00074 0.00000 0.05602 0.05600 0.38374 D21 -1.03307 -0.00278 0.00000 -0.00286 -0.00286 -1.03594 D22 -2.92327 -0.00177 0.00000 0.02209 0.02208 -2.90118 D23 0.00715 0.00015 0.00000 -0.00576 -0.00575 0.00140 D24 -3.13622 -0.00006 0.00000 -0.00540 -0.00540 3.14157 D25 3.03313 0.00092 0.00000 -0.01568 -0.01568 3.01744 D26 -0.11025 0.00071 0.00000 -0.01532 -0.01532 -0.12557 D27 -0.43564 0.00036 0.00000 -0.04371 -0.04368 -0.47931 D28 3.06850 0.00036 0.00000 -0.00962 -0.00964 3.05886 D29 2.82653 -0.00035 0.00000 -0.03362 -0.03361 2.79292 D30 0.04748 -0.00036 0.00000 0.00046 0.00043 0.04791 D31 -0.01378 0.00022 0.00000 -0.00107 -0.00108 -0.01486 D32 3.13259 -0.00005 0.00000 -0.00038 -0.00039 3.13220 D33 3.12968 0.00044 0.00000 -0.00146 -0.00146 3.12822 D34 -0.00714 0.00017 0.00000 -0.00077 -0.00077 -0.00790 D35 0.69917 -0.00015 0.00000 -0.00150 -0.00135 0.69781 D36 2.88241 0.00009 0.00000 -0.00807 -0.00810 2.87432 D37 -2.34976 -0.00016 0.00000 0.00362 0.00377 -2.34599 D38 -1.79319 0.00015 0.00000 0.01193 0.01178 -1.78141 Item Value Threshold Converged? Maximum Force 0.005057 0.000450 NO RMS Force 0.001082 0.000300 NO Maximum Displacement 0.061695 0.001800 NO RMS Displacement 0.019867 0.001200 NO Predicted change in Energy= 1.637709D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.780346 0.116286 -0.773144 2 6 0 1.948488 1.151917 -0.512487 3 6 0 0.776496 0.996892 0.343342 4 6 0 0.490162 -0.328741 0.883391 5 6 0 1.416878 -1.408000 0.553018 6 6 0 2.505463 -1.195495 -0.223847 7 1 0 -0.856571 2.068913 1.288903 8 1 0 3.662947 0.231553 -1.398480 9 1 0 2.131476 2.144278 -0.925576 10 6 0 -0.105015 2.031164 0.507847 11 6 0 -0.682019 -0.596639 1.549960 12 1 0 1.194926 -2.393792 0.960642 13 1 0 3.201070 -2.000184 -0.462539 14 1 0 -1.237929 0.162934 2.087214 15 16 0 -2.063382 -0.250661 -0.281376 16 8 0 -1.746819 1.156593 -0.451897 17 1 0 -0.027010 2.951482 -0.058252 18 1 0 -0.923776 -1.598400 1.882262 19 8 0 -1.828722 -1.361322 -1.144707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353684 0.000000 3 C 2.457117 1.459466 0.000000 4 C 2.861311 2.503506 1.459776 0.000000 5 C 2.437457 2.823311 2.497510 1.460393 0.000000 6 C 1.448467 2.429790 2.849139 2.457372 1.354140 7 H 4.614321 3.457491 2.170305 2.779726 4.218889 8 H 1.087803 2.138088 3.457063 3.948092 3.397249 9 H 2.134718 1.090371 2.182343 3.475932 3.913511 10 C 3.692290 2.455816 1.368883 2.462604 3.761123 11 C 4.230017 3.772361 2.474376 1.374806 2.461213 12 H 3.438032 3.912802 3.471726 2.183368 1.089590 13 H 2.180121 3.392225 3.938333 3.457495 2.136674 14 H 4.932581 4.229632 2.791860 2.162691 3.445227 15 S 4.882437 4.256259 3.164106 2.807734 3.761364 16 O 4.656250 3.695807 2.650477 2.998883 4.194755 17 H 4.053475 2.710602 2.151122 3.451670 4.632877 18 H 4.869482 4.642087 3.463343 2.146857 2.698482 19 O 4.854369 4.580763 3.816101 3.249097 3.663109 6 7 8 9 10 6 C 0.000000 7 H 4.924231 0.000000 8 H 2.180825 5.569915 0.000000 9 H 3.433129 3.719949 2.495507 0.000000 10 C 4.214415 1.084578 4.590230 2.658832 0.000000 11 C 3.696628 2.683987 5.315819 4.642915 2.885183 12 H 2.134582 4.922615 4.306858 5.002902 4.634124 13 H 1.090122 6.007458 2.463730 4.305229 5.303169 14 H 4.604271 2.101307 6.014428 4.935131 2.695955 15 S 4.665873 3.050015 5.854169 4.873147 3.108826 16 O 4.864795 2.157604 5.569317 4.030021 2.093205 17 H 4.861920 1.811609 4.775982 2.462294 1.083301 18 H 4.044467 3.715613 5.928746 5.588038 3.966500 19 O 4.434033 4.316717 5.723643 5.293433 4.148622 11 12 13 14 15 11 C 0.000000 12 H 2.664578 0.000000 13 H 4.593307 2.490981 0.000000 14 H 1.083803 3.704699 5.557430 0.000000 15 S 2.319840 4.092945 5.550506 2.542175 0.000000 16 O 2.866191 4.822278 5.869153 2.773700 1.452464 17 H 3.950259 5.577028 5.924774 3.720934 3.801357 18 H 1.082772 2.443549 4.761710 1.800831 2.792210 19 O 3.026697 3.826348 5.115888 3.621837 1.426174 16 17 18 19 16 O 0.000000 17 H 2.516809 0.000000 18 H 3.703469 5.027048 0.000000 19 O 2.612774 4.798628 3.168229 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 2.776899 0.154376 -0.766011 2 6 0 1.931029 1.176375 -0.496784 3 6 0 0.759197 0.997348 0.354570 4 6 0 0.488917 -0.337371 0.880326 5 6 0 1.430366 -1.401042 0.541169 6 6 0 2.517868 -1.166438 -0.230838 7 1 0 -0.889855 2.038283 1.307094 8 1 0 3.659354 0.287523 -1.387992 9 1 0 2.102022 2.175220 -0.899247 10 6 0 -0.136084 2.018329 0.527517 11 6 0 -0.681199 -0.627314 1.541273 12 1 0 1.220339 -2.393770 0.938142 13 1 0 3.224441 -1.959522 -0.476068 14 1 0 -1.248184 0.119411 2.084925 15 16 0 -2.062753 -0.280538 -0.289768 16 8 0 -1.764155 1.132388 -0.445107 17 1 0 -0.068776 2.945348 -0.028941 18 1 0 -0.910649 -1.635492 1.862717 19 8 0 -1.811670 -1.379133 -1.163851 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6593578 0.8120908 0.6900352 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 341.1896426236 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_pm63.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.006702 0.001439 -0.004990 Ang= -0.97 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) = -0.541528777541E-02 A.U. after 15 cycles NFock= 14 Conv=0.62D-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 0.000056419 -0.000223242 0.000025891 2 6 -0.000173560 0.000086453 0.000175374 3 6 0.000539387 -0.000671399 -0.000080993 4 6 0.000573889 0.000200948 -0.000387859 5 6 -0.000160669 0.000078417 0.000120042 6 6 0.000124542 0.000140054 -0.000113220 7 1 0.000060990 0.000021806 0.000136776 8 1 -0.000004696 -0.000001879 -0.000002501 9 1 0.000000316 -0.000001670 -0.000000038 10 6 -0.000962213 0.000124107 -0.000307483 11 6 -0.000639795 0.000047457 -0.000068936 12 1 -0.000003067 0.000000396 -0.000004530 13 1 -0.000002695 0.000000858 -0.000003182 14 1 0.000045453 0.000003003 0.000083204 15 16 0.000021480 -0.000596999 0.000272018 16 8 0.000433360 0.000776331 0.000145318 17 1 0.000072920 0.000079142 0.000019774 18 1 0.000001467 -0.000010617 0.000014190 19 8 0.000016471 -0.000053166 -0.000023846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000962213 RMS 0.000272331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000650791 RMS 0.000195310 Search for a saddle point. Step number 2 out of a maximum of 97 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 --- -0.03137 0.00473 0.00607 0.00834 0.01052 Eigenvalues --- 0.01389 0.01782 0.01949 0.02264 0.02312 Eigenvalues --- 0.02624 0.02703 0.02844 0.03050 0.03185 Eigenvalues --- 0.03405 0.06181 0.07174 0.08172 0.08624 Eigenvalues --- 0.09602 0.10341 0.10843 0.10937 0.11145 Eigenvalues --- 0.11298 0.13679 0.14754 0.14917 0.16465 Eigenvalues --- 0.18983 0.23969 0.26146 0.26237 0.26507 Eigenvalues --- 0.27007 0.27300 0.27442 0.28023 0.28221 Eigenvalues --- 0.31939 0.40051 0.41620 0.44622 0.46235 Eigenvalues --- 0.49486 0.60660 0.64542 0.68640 0.71076 Eigenvalues --- 0.88304 Eigenvectors required to have negative eigenvalues: R15 D27 D20 D17 D29 1 -0.71796 -0.30887 0.30438 0.26022 -0.24019 R14 R19 A27 R9 D30 1 -0.17079 0.13046 -0.12742 0.10926 0.10484 RFO step: Lambda0=2.635450620D-05 Lambda=-9.62538330D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00423237 RMS(Int)= 0.00000844 Iteration 2 RMS(Cart)= 0.00001137 RMS(Int)= 0.00000210 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55809 0.00014 0.00000 -0.00024 -0.00024 2.55785 R2 2.73721 -0.00012 0.00000 0.00038 0.00038 2.73759 R3 2.05565 0.00000 0.00000 0.00003 0.00003 2.05568 R4 2.75799 -0.00017 0.00000 0.00044 0.00044 2.75843 R5 2.06050 0.00000 0.00000 0.00000 0.00000 2.06051 R6 2.75858 -0.00042 0.00000 0.00123 0.00123 2.75981 R7 2.58681 0.00052 0.00000 -0.00100 -0.00100 2.58581 R8 2.75974 -0.00014 0.00000 0.00044 0.00044 2.76018 R9 2.59801 0.00051 0.00000 -0.00118 -0.00118 2.59683 R10 2.55895 0.00013 0.00000 -0.00026 -0.00026 2.55869 R11 2.05903 0.00000 0.00000 0.00002 0.00002 2.05905 R12 2.06003 0.00000 0.00000 -0.00002 -0.00002 2.06001 R13 2.04956 0.00005 0.00000 -0.00011 -0.00011 2.04945 R14 4.07728 -0.00004 0.00000 0.00467 0.00466 4.08195 R15 3.95558 -0.00056 0.00000 0.02186 0.02186 3.97744 R16 2.04714 0.00006 0.00000 -0.00004 -0.00004 2.04710 R17 2.04809 0.00002 0.00000 -0.00017 -0.00017 2.04792 R18 2.04614 0.00001 0.00000 -0.00015 -0.00015 2.04600 R19 2.74476 0.00065 0.00000 -0.00145 -0.00145 2.74331 R20 2.69508 0.00006 0.00000 -0.00067 -0.00067 2.69441 A1 2.09811 -0.00003 0.00000 0.00019 0.00019 2.09830 A2 2.12730 0.00002 0.00000 0.00003 0.00003 2.12733 A3 2.05776 0.00001 0.00000 -0.00022 -0.00022 2.05754 A4 2.12365 -0.00006 0.00000 0.00015 0.00015 2.12380 A5 2.11788 0.00003 0.00000 0.00008 0.00008 2.11796 A6 2.04159 0.00003 0.00000 -0.00022 -0.00022 2.04137 A7 2.06112 0.00010 0.00000 -0.00032 -0.00032 2.06080 A8 2.10289 0.00035 0.00000 0.00029 0.00029 2.10317 A9 2.11222 -0.00046 0.00000 0.00032 0.00032 2.11254 A10 2.05211 0.00008 0.00000 -0.00007 -0.00007 2.05204 A11 2.12183 -0.00029 0.00000 0.00031 0.00031 2.12214 A12 2.10217 0.00020 0.00000 0.00007 0.00007 2.10224 A13 2.12226 -0.00006 0.00000 0.00009 0.00009 2.12234 A14 2.04286 0.00003 0.00000 -0.00018 -0.00018 2.04268 A15 2.11807 0.00003 0.00000 0.00009 0.00009 2.11816 A16 2.10859 -0.00003 0.00000 0.00003 0.00003 2.10862 A17 2.05373 0.00002 0.00000 -0.00015 -0.00015 2.05357 A18 2.12086 0.00002 0.00000 0.00012 0.00012 2.12098 A19 2.16407 0.00000 0.00000 0.00015 0.00014 2.16421 A20 1.70551 -0.00064 0.00000 -0.00130 -0.00130 1.70421 A21 2.13260 0.00006 0.00000 0.00033 0.00033 2.13293 A22 1.97867 -0.00006 0.00000 -0.00008 -0.00008 1.97859 A23 1.74349 0.00049 0.00000 0.00563 0.00563 1.74912 A24 2.14255 -0.00003 0.00000 0.00073 0.00072 2.14327 A25 2.11700 0.00000 0.00000 0.00101 0.00101 2.11801 A26 1.96248 0.00000 0.00000 0.00061 0.00061 1.96309 A27 2.27523 0.00003 0.00000 0.00225 0.00225 2.27747 A28 1.98765 -0.00032 0.00000 -0.00049 -0.00048 1.98717 A29 2.11991 -0.00043 0.00000 -0.00196 -0.00196 2.11794 D1 0.02393 0.00003 0.00000 -0.00066 -0.00066 0.02327 D2 -3.12932 0.00001 0.00000 -0.00010 -0.00010 -3.12943 D3 -3.12541 0.00001 0.00000 -0.00059 -0.00059 -3.12600 D4 0.00453 0.00000 0.00000 -0.00004 -0.00004 0.00449 D5 0.00227 0.00002 0.00000 -0.00087 -0.00087 0.00140 D6 3.13860 -0.00001 0.00000 -0.00079 -0.00079 3.13781 D7 -3.13189 0.00003 0.00000 -0.00093 -0.00093 -3.13282 D8 0.00445 0.00000 0.00000 -0.00085 -0.00085 0.00359 D9 -0.03650 -0.00006 0.00000 0.00281 0.00281 -0.03369 D10 -3.05290 0.00004 0.00000 0.00017 0.00017 -3.05273 D11 3.11627 -0.00005 0.00000 0.00227 0.00227 3.11854 D12 0.09986 0.00005 0.00000 -0.00037 -0.00037 0.09950 D13 0.02325 0.00005 0.00000 -0.00338 -0.00338 0.01987 D14 -2.99130 0.00011 0.00000 -0.00614 -0.00614 -2.99744 D15 3.03895 0.00001 0.00000 -0.00073 -0.00073 3.03822 D16 0.02440 0.00007 0.00000 -0.00349 -0.00349 0.02092 D17 -2.88675 0.00012 0.00000 -0.00636 -0.00636 -2.89311 D18 1.97677 0.00027 0.00000 0.00336 0.00336 1.98012 D19 0.11152 0.00009 0.00000 -0.00276 -0.00276 0.10876 D20 0.38374 0.00018 0.00000 -0.00903 -0.00903 0.37470 D21 -1.03594 0.00033 0.00000 0.00069 0.00068 -1.03525 D22 -2.90118 0.00015 0.00000 -0.00543 -0.00543 -2.90661 D23 0.00140 -0.00001 0.00000 0.00200 0.00200 0.00340 D24 3.14157 0.00002 0.00000 0.00194 0.00194 -3.13968 D25 3.01744 -0.00010 0.00000 0.00474 0.00474 3.02219 D26 -0.12557 -0.00008 0.00000 0.00468 0.00468 -0.12089 D27 -0.47931 -0.00011 0.00000 0.00943 0.00943 -0.46989 D28 3.05886 -0.00002 0.00000 0.00195 0.00195 3.06081 D29 2.79292 -0.00005 0.00000 0.00660 0.00660 2.79952 D30 0.04791 0.00004 0.00000 -0.00088 -0.00088 0.04703 D31 -0.01486 -0.00003 0.00000 0.00015 0.00015 -0.01471 D32 3.13220 0.00001 0.00000 0.00007 0.00007 3.13227 D33 3.12822 -0.00005 0.00000 0.00021 0.00021 3.12844 D34 -0.00790 -0.00002 0.00000 0.00013 0.00013 -0.00777 D35 0.69781 -0.00003 0.00000 -0.00116 -0.00116 0.69666 D36 2.87432 -0.00003 0.00000 0.00040 0.00040 2.87472 D37 -2.34599 0.00003 0.00000 0.00202 0.00203 -2.34396 D38 -1.78141 0.00000 0.00000 0.00028 0.00028 -1.78113 Item Value Threshold Converged? Maximum Force 0.000651 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.013909 0.001800 NO RMS Displacement 0.004231 0.001200 NO Predicted change in Energy= 8.375592D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.781601 0.116906 -0.772263 2 6 0 1.950851 1.153056 -0.510799 3 6 0 0.777090 0.998091 0.343012 4 6 0 0.490181 -0.328184 0.882945 5 6 0 1.415766 -1.408155 0.550714 6 6 0 2.504692 -1.195707 -0.225444 7 1 0 -0.859517 2.067299 1.284597 8 1 0 3.665049 0.232070 -1.396451 9 1 0 2.135494 2.145914 -0.921957 10 6 0 -0.103109 2.032673 0.508172 11 6 0 -0.679328 -0.594894 1.553384 12 1 0 1.192375 -2.394349 0.956609 13 1 0 3.199325 -2.000800 -0.465552 14 1 0 -1.236917 0.166069 2.086737 15 16 0 -2.066913 -0.255009 -0.283493 16 8 0 -1.754179 1.152126 -0.455504 17 1 0 -0.021979 2.955095 -0.054007 18 1 0 -0.921510 -1.595912 1.887360 19 8 0 -1.831959 -1.367509 -1.143786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353556 0.000000 3 C 2.457313 1.459699 0.000000 4 C 2.861542 2.504026 1.460428 0.000000 5 C 2.437537 2.823637 2.498213 1.460624 0.000000 6 C 1.448669 2.429991 2.849649 2.457515 1.354000 7 H 4.614374 3.457956 2.169855 2.778731 4.218326 8 H 1.087821 2.138006 3.457285 3.948331 3.397214 9 H 2.134651 1.090372 2.182408 3.476476 3.913844 10 C 3.692050 2.455765 1.368353 2.462943 3.761394 11 C 4.230050 3.772800 2.474623 1.374181 2.460926 12 H 3.438174 3.913138 3.472408 2.183471 1.089602 13 H 2.180194 3.392277 3.938825 3.457680 2.136611 14 H 4.932016 4.228853 2.790889 2.162468 3.445907 15 S 4.887259 4.263419 3.170350 2.811522 3.762273 16 O 4.663188 3.705443 2.658699 3.003317 4.197150 17 H 4.053550 2.710731 2.150814 3.452551 4.633654 18 H 4.870356 4.643107 3.463972 2.146824 2.699024 19 O 4.860704 4.589506 3.822796 3.252717 3.663427 6 7 8 9 10 6 C 0.000000 7 H 4.923955 0.000000 8 H 2.180879 5.570259 0.000000 9 H 3.433347 3.720907 2.495493 0.000000 10 C 4.214411 1.084522 4.590074 2.658841 0.000000 11 C 3.696375 2.681788 5.315920 4.643551 2.885932 12 H 2.134518 4.921803 4.306865 5.003246 4.634426 13 H 1.090111 6.007216 2.463571 4.305262 5.303123 14 H 4.604373 2.097745 6.013836 4.934083 2.694735 15 S 4.667746 3.051200 5.859292 4.881832 3.117170 16 O 4.868597 2.160072 5.576730 4.041627 2.104773 17 H 4.862368 1.811495 4.776107 2.462275 1.083278 18 H 4.045116 3.712987 5.929709 5.589167 3.967186 19 O 4.436147 4.317475 5.730583 5.304152 4.156816 11 12 13 14 15 11 C 0.000000 12 H 2.664104 0.000000 13 H 4.593106 2.491038 0.000000 14 H 1.083714 3.705994 5.557854 0.000000 15 S 2.327022 4.091160 5.551053 2.546408 0.000000 16 O 2.871065 4.822213 5.871818 2.775403 1.451695 17 H 3.951992 5.577863 5.925122 3.719883 3.813029 18 H 1.082695 2.443831 4.762500 1.801058 2.796886 19 O 3.033186 3.822651 5.116139 3.625220 1.425820 16 17 18 19 16 O 0.000000 17 H 2.532275 0.000000 18 H 3.705950 5.028889 0.000000 19 O 2.613110 4.811295 3.173158 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 2.778958 0.148087 -0.767038 2 6 0 1.936758 1.173166 -0.498659 3 6 0 0.763387 0.998818 0.351943 4 6 0 0.489843 -0.334737 0.880766 5 6 0 1.427453 -1.402052 0.541430 6 6 0 2.515257 -1.171756 -0.231203 7 1 0 -0.886042 2.042881 1.299354 8 1 0 3.662099 0.277692 -1.388823 9 1 0 2.111408 2.171208 -0.901550 10 6 0 -0.128092 2.022573 0.523927 11 6 0 -0.677793 -0.619304 1.547116 12 1 0 1.213994 -2.393803 0.939047 13 1 0 3.218842 -1.967426 -0.476600 14 1 0 -1.244328 0.131352 2.085623 15 16 0 -2.066057 -0.279544 -0.289271 16 8 0 -1.768132 1.132188 -0.449494 17 1 0 -0.055958 2.950291 -0.030714 18 1 0 -0.909770 -1.625501 1.872667 19 8 0 -1.817863 -1.382531 -1.158053 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6572142 0.8104844 0.6886451 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 341.0383859483 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_pm63.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001409 -0.000370 0.000834 Ang= 0.19 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) = -0.540846168667E-02 A.U. after 14 cycles NFock= 13 Conv=0.54D-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 -0.000008025 0.000036152 -0.000004885 2 6 0.000028973 -0.000013453 -0.000029751 3 6 -0.000086210 0.000106505 -0.000000541 4 6 -0.000099091 -0.000036293 0.000065722 5 6 0.000027141 -0.000013962 -0.000019158 6 6 -0.000019990 -0.000023427 0.000018269 7 1 -0.000014185 -0.000005464 -0.000020205 8 1 0.000000802 0.000000183 0.000000487 9 1 -0.000000031 0.000000416 0.000000001 10 6 0.000164019 -0.000011060 0.000063738 11 6 0.000108565 -0.000008046 0.000020121 12 1 0.000000262 -0.000000099 0.000000728 13 1 0.000000615 -0.000000118 0.000000383 14 1 -0.000011190 -0.000001869 -0.000020524 15 16 -0.000000939 0.000092675 -0.000037772 16 8 -0.000069941 -0.000122587 -0.000035674 17 1 -0.000016138 -0.000012024 -0.000002995 18 1 -0.000000726 0.000002798 -0.000003258 19 8 -0.000003913 0.000009673 0.000005311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164019 RMS 0.000045195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000102005 RMS 0.000030550 Search for a saddle point. Step number 3 out of a maximum of 97 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 --- -0.03803 0.00475 0.00633 0.00835 0.01053 Eigenvalues --- 0.01387 0.01782 0.01953 0.02264 0.02313 Eigenvalues --- 0.02624 0.02720 0.02871 0.03051 0.03212 Eigenvalues --- 0.03407 0.06194 0.07177 0.08182 0.08625 Eigenvalues --- 0.09603 0.10342 0.10843 0.10937 0.11145 Eigenvalues --- 0.11298 0.13683 0.14754 0.14919 0.16466 Eigenvalues --- 0.18985 0.23972 0.26148 0.26237 0.26508 Eigenvalues --- 0.27010 0.27301 0.27442 0.28023 0.28222 Eigenvalues --- 0.31967 0.40051 0.41620 0.44620 0.46234 Eigenvalues --- 0.49485 0.60657 0.64542 0.68640 0.71076 Eigenvalues --- 0.88294 Eigenvectors required to have negative eigenvalues: R15 D27 D20 D17 D29 1 -0.71364 -0.30878 0.30326 0.25816 -0.24122 R14 R19 A27 R9 D30 1 -0.16762 0.13823 -0.12830 0.11628 0.10551 RFO step: Lambda0=6.432272843D-07 Lambda=-2.36696614D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00063935 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55785 -0.00002 0.00000 0.00004 0.00004 2.55789 R2 2.73759 0.00002 0.00000 -0.00006 -0.00006 2.73753 R3 2.05568 0.00000 0.00000 -0.00001 -0.00001 2.05568 R4 2.75843 0.00003 0.00000 -0.00008 -0.00008 2.75835 R5 2.06051 0.00000 0.00000 0.00000 0.00000 2.06050 R6 2.75981 0.00008 0.00000 -0.00017 -0.00017 2.75964 R7 2.58581 -0.00008 0.00000 0.00016 0.00016 2.58598 R8 2.76018 0.00002 0.00000 -0.00007 -0.00007 2.76011 R9 2.59683 -0.00008 0.00000 0.00018 0.00018 2.59701 R10 2.55869 -0.00002 0.00000 0.00004 0.00004 2.55873 R11 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R12 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.04945 0.00000 0.00000 0.00003 0.00003 2.04948 R14 4.08195 0.00001 0.00000 -0.00032 -0.00032 4.08162 R15 3.97744 0.00009 0.00000 -0.00324 -0.00324 3.97420 R16 2.04710 -0.00001 0.00000 0.00000 0.00000 2.04710 R17 2.04792 -0.00001 0.00000 0.00002 0.00002 2.04794 R18 2.04600 0.00000 0.00000 0.00002 0.00002 2.04601 R19 2.74331 -0.00010 0.00000 0.00024 0.00024 2.74354 R20 2.69441 -0.00001 0.00000 0.00010 0.00010 2.69451 A1 2.09830 0.00001 0.00000 -0.00003 -0.00003 2.09827 A2 2.12733 0.00000 0.00000 -0.00001 -0.00001 2.12732 A3 2.05754 0.00000 0.00000 0.00003 0.00003 2.05757 A4 2.12380 0.00001 0.00000 -0.00003 -0.00003 2.12377 A5 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A6 2.04137 0.00000 0.00000 0.00004 0.00004 2.04141 A7 2.06080 -0.00002 0.00000 0.00006 0.00006 2.06087 A8 2.10317 -0.00005 0.00000 0.00001 0.00001 2.10318 A9 2.11254 0.00007 0.00000 -0.00010 -0.00010 2.11244 A10 2.05204 -0.00001 0.00000 0.00001 0.00001 2.05205 A11 2.12214 0.00005 0.00000 -0.00006 -0.00006 2.12208 A12 2.10224 -0.00003 0.00000 0.00001 0.00001 2.10224 A13 2.12234 0.00001 0.00000 -0.00002 -0.00002 2.12233 A14 2.04268 0.00000 0.00000 0.00003 0.00003 2.04271 A15 2.11816 0.00000 0.00000 -0.00001 -0.00001 2.11815 A16 2.10862 0.00001 0.00000 0.00000 0.00000 2.10862 A17 2.05357 0.00000 0.00000 0.00002 0.00002 2.05359 A18 2.12098 0.00000 0.00000 -0.00002 -0.00002 2.12096 A19 2.16421 0.00000 0.00000 -0.00005 -0.00005 2.16416 A20 1.70421 0.00009 0.00000 0.00003 0.00003 1.70425 A21 2.13293 -0.00001 0.00000 0.00000 0.00000 2.13293 A22 1.97859 0.00001 0.00000 0.00001 0.00001 1.97859 A23 1.74912 -0.00008 0.00000 -0.00092 -0.00092 1.74819 A24 2.14327 0.00001 0.00000 -0.00008 -0.00008 2.14319 A25 2.11801 0.00000 0.00000 -0.00014 -0.00014 2.11786 A26 1.96309 0.00000 0.00000 -0.00008 -0.00008 1.96300 A27 2.27747 0.00000 0.00000 -0.00031 -0.00031 2.27716 A28 1.98717 0.00004 0.00000 -0.00023 -0.00023 1.98694 A29 2.11794 0.00006 0.00000 0.00022 0.00022 2.11817 D1 0.02327 0.00000 0.00000 0.00009 0.00009 0.02335 D2 -3.12943 0.00000 0.00000 0.00001 0.00001 -3.12942 D3 -3.12600 0.00000 0.00000 0.00008 0.00008 -3.12592 D4 0.00449 0.00000 0.00000 0.00000 0.00000 0.00449 D5 0.00140 0.00000 0.00000 0.00015 0.00015 0.00155 D6 3.13781 0.00000 0.00000 0.00013 0.00013 3.13794 D7 -3.13282 0.00000 0.00000 0.00015 0.00015 -3.13267 D8 0.00359 0.00000 0.00000 0.00014 0.00014 0.00373 D9 -0.03369 0.00001 0.00000 -0.00043 -0.00043 -0.03412 D10 -3.05273 -0.00001 0.00000 -0.00011 -0.00011 -3.05285 D11 3.11854 0.00001 0.00000 -0.00036 -0.00036 3.11818 D12 0.09950 -0.00001 0.00000 -0.00004 -0.00004 0.09945 D13 0.01987 -0.00001 0.00000 0.00054 0.00054 0.02041 D14 -2.99744 -0.00002 0.00000 0.00093 0.00093 -2.99651 D15 3.03822 0.00000 0.00000 0.00023 0.00023 3.03845 D16 0.02092 -0.00001 0.00000 0.00062 0.00062 0.02153 D17 -2.89311 -0.00002 0.00000 0.00084 0.00084 -2.89226 D18 1.98012 -0.00004 0.00000 -0.00072 -0.00072 1.97941 D19 0.10876 -0.00001 0.00000 0.00040 0.00040 0.10916 D20 0.37470 -0.00003 0.00000 0.00116 0.00116 0.37586 D21 -1.03525 -0.00005 0.00000 -0.00040 -0.00040 -1.03565 D22 -2.90661 -0.00002 0.00000 0.00071 0.00071 -2.90590 D23 0.00340 0.00000 0.00000 -0.00033 -0.00033 0.00306 D24 -3.13968 0.00000 0.00000 -0.00031 -0.00031 -3.13999 D25 3.02219 0.00002 0.00000 -0.00072 -0.00072 3.02147 D26 -0.12089 0.00001 0.00000 -0.00070 -0.00070 -0.12159 D27 -0.46989 0.00002 0.00000 -0.00127 -0.00127 -0.47116 D28 3.06081 0.00000 0.00000 -0.00028 -0.00028 3.06053 D29 2.79952 0.00001 0.00000 -0.00087 -0.00087 2.79865 D30 0.04703 -0.00001 0.00000 0.00012 0.00012 0.04715 D31 -0.01471 0.00000 0.00000 -0.00001 -0.00001 -0.01472 D32 3.13227 0.00000 0.00000 0.00000 0.00000 3.13227 D33 3.12844 0.00001 0.00000 -0.00003 -0.00003 3.12840 D34 -0.00777 0.00000 0.00000 -0.00002 -0.00002 -0.00779 D35 0.69666 0.00001 0.00000 0.00072 0.00072 0.69738 D36 2.87472 0.00001 0.00000 0.00046 0.00046 2.87518 D37 -2.34396 0.00000 0.00000 -0.00061 -0.00061 -2.34457 D38 -1.78113 0.00000 0.00000 -0.00050 -0.00050 -1.78163 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.002593 0.001800 NO RMS Displacement 0.000639 0.001200 YES Predicted change in Energy= 2.032707D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.781391 0.116813 -0.772432 2 6 0 1.950480 1.152893 -0.511087 3 6 0 0.777006 0.997917 0.343044 4 6 0 0.490176 -0.328263 0.883006 5 6 0 1.415940 -1.408124 0.551074 6 6 0 2.504803 -1.195667 -0.225211 7 1 0 -0.859087 2.067398 1.285359 8 1 0 3.664697 0.231982 -1.396814 9 1 0 2.134861 2.145672 -0.922552 10 6 0 -0.103381 2.032448 0.508242 11 6 0 -0.679736 -0.595126 1.552877 12 1 0 1.192779 -2.394253 0.957249 13 1 0 3.199588 -2.000697 -0.465100 14 1 0 -1.237141 0.165647 2.086712 15 16 0 -2.066304 -0.254298 -0.283235 16 8 0 -1.752808 1.152787 -0.455310 17 1 0 -0.022770 2.954630 -0.054407 18 1 0 -0.921871 -1.596242 1.886621 19 8 0 -1.831613 -1.366738 -1.143761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353578 0.000000 3 C 2.457272 1.459657 0.000000 4 C 2.861509 2.503959 1.460338 0.000000 5 C 2.437530 2.823601 2.498108 1.460588 0.000000 6 C 1.448639 2.429965 2.849562 2.457490 1.354023 7 H 4.614365 3.457919 2.169919 2.778775 4.218314 8 H 1.087818 2.138020 3.457242 3.948296 3.397223 9 H 2.134668 1.090372 2.182394 3.476404 3.913807 10 C 3.692112 2.455809 1.368439 2.462867 3.761344 11 C 4.230049 3.772738 2.474586 1.374276 2.460982 12 H 3.438158 3.913101 3.472309 2.183455 1.089600 13 H 2.180181 3.392272 3.938741 3.457649 2.136621 14 H 4.932108 4.228965 2.791029 2.162517 3.445835 15 S 4.886428 4.262237 3.169335 2.810904 3.762102 16 O 4.661841 3.703708 2.657313 3.002595 4.196670 17 H 4.053650 2.710817 2.150892 3.452427 4.633586 18 H 4.870243 4.642967 3.463881 2.146832 2.698969 19 O 4.859898 4.588360 3.821921 3.252217 3.663438 6 7 8 9 10 6 C 0.000000 7 H 4.923938 0.000000 8 H 2.180870 5.570227 0.000000 9 H 3.433320 3.720849 2.495503 0.000000 10 C 4.214416 1.084538 4.590134 2.658894 0.000000 11 C 3.696421 2.681933 5.315908 4.643455 2.885756 12 H 2.134531 4.921802 4.306867 5.003208 4.634363 13 H 1.090113 6.007191 2.463589 4.305262 5.303136 14 H 4.604379 2.098034 6.013931 4.934224 2.694796 15 S 4.667393 3.050923 5.858404 4.880407 3.115881 16 O 4.867795 2.159902 5.575273 4.039567 2.103056 17 H 4.862383 1.811514 4.776220 2.462409 1.083279 18 H 4.045044 3.713181 5.929583 5.589005 3.967020 19 O 4.435933 4.317374 5.729691 5.302723 4.155763 11 12 13 14 15 11 C 0.000000 12 H 2.664197 0.000000 13 H 4.593148 2.491033 0.000000 14 H 1.083723 3.705845 5.557819 0.000000 15 S 2.325950 4.091434 5.550910 2.545685 0.000000 16 O 2.870452 4.822167 5.871182 2.775289 1.451820 17 H 3.951675 5.577774 5.925160 3.719881 3.811249 18 H 1.082704 2.443829 4.762415 1.801023 2.796215 19 O 3.032171 3.823215 5.116196 3.624577 1.425871 16 17 18 19 16 O 0.000000 17 H 2.529900 0.000000 18 H 3.705706 5.028560 0.000000 19 O 2.613080 4.809660 3.172305 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 2.778599 0.148977 -0.766933 2 6 0 1.935883 1.173618 -0.498389 3 6 0 0.762771 0.998576 0.352356 4 6 0 0.489683 -0.335162 0.880704 5 6 0 1.427846 -1.401943 0.541376 6 6 0 2.515589 -1.171010 -0.231194 7 1 0 -0.886578 2.042041 1.300711 8 1 0 3.661618 0.279095 -1.388780 9 1 0 2.109990 2.171782 -0.901212 10 6 0 -0.129242 2.021930 0.524657 11 6 0 -0.678327 -0.620495 1.546266 12 1 0 1.214897 -2.393839 0.938897 13 1 0 3.219605 -1.966301 -0.476588 14 1 0 -1.244973 0.129592 2.085466 15 16 0 -2.065516 -0.279576 -0.289361 16 8 0 -1.767266 1.132269 -0.449111 17 1 0 -0.057868 2.949628 -0.030118 18 1 0 -0.909964 -1.626979 1.871200 19 8 0 -1.817144 -1.382112 -1.158748 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574955 0.8107463 0.6888671 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 341.0615273486 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_pm63.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000210 0.000053 -0.000109 Ang= -0.03 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) = -0.540825147039E-02 A.U. after 13 cycles NFock= 12 Conv=0.31D-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 -0.000000165 0.000000642 -0.000000126 2 6 0.000000559 -0.000000142 -0.000000632 3 6 -0.000001376 0.000001680 0.000001545 4 6 -0.000001602 -0.000000797 0.000001312 5 6 0.000000416 -0.000000277 -0.000000475 6 6 -0.000000364 -0.000000416 0.000000322 7 1 -0.000000435 -0.000000564 -0.000001156 8 1 0.000000013 0.000000000 0.000000009 9 1 0.000000009 0.000000013 0.000000016 10 6 0.000003244 0.000000143 -0.000000025 11 6 0.000002249 0.000000002 0.000000566 12 1 0.000000011 0.000000000 0.000000017 13 1 0.000000021 0.000000001 0.000000019 14 1 -0.000000106 0.000000014 -0.000000219 15 16 -0.000000089 0.000000851 -0.000001949 16 8 -0.000002500 -0.000001103 0.000000852 17 1 0.000000106 -0.000000235 -0.000000096 18 1 0.000000036 0.000000057 -0.000000067 19 8 -0.000000027 0.000000130 0.000000087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003244 RMS 0.000000886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000004326 RMS 0.000000904 Search for a saddle point. Step number 4 out of a maximum of 97 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 --- -0.03668 0.00476 0.00652 0.00836 0.01052 Eigenvalues --- 0.01373 0.01782 0.01952 0.02264 0.02312 Eigenvalues --- 0.02624 0.02727 0.02878 0.03051 0.03219 Eigenvalues --- 0.03401 0.06205 0.07174 0.08182 0.08625 Eigenvalues --- 0.09602 0.10342 0.10843 0.10937 0.11146 Eigenvalues --- 0.11298 0.13683 0.14754 0.14919 0.16466 Eigenvalues --- 0.18985 0.23971 0.26148 0.26237 0.26507 Eigenvalues --- 0.27010 0.27301 0.27441 0.28023 0.28221 Eigenvalues --- 0.32005 0.40052 0.41620 0.44623 0.46255 Eigenvalues --- 0.49482 0.60645 0.64542 0.68640 0.71075 Eigenvalues --- 0.88275 Eigenvectors required to have negative eigenvalues: R15 D27 D20 D17 D29 1 -0.71373 -0.31067 0.30107 0.25441 -0.24182 R14 R19 A27 R9 D30 1 -0.17600 0.13650 -0.12774 0.11452 0.10594 RFO step: Lambda0=4.308870864D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003545 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 2.55789 0.00000 0.00000 0.00000 0.00000 2.55789 R2 2.73753 0.00000 0.00000 0.00000 0.00000 2.73753 R3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R4 2.75835 0.00000 0.00000 0.00000 0.00000 2.75835 R5 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R6 2.75964 0.00000 0.00000 -0.00001 -0.00001 2.75963 R7 2.58598 0.00000 0.00000 0.00000 0.00000 2.58598 R8 2.76011 0.00000 0.00000 0.00000 0.00000 2.76011 R9 2.59701 0.00000 0.00000 0.00000 0.00000 2.59701 R10 2.55873 0.00000 0.00000 0.00000 0.00000 2.55873 R11 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R12 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R14 4.08162 0.00000 0.00000 -0.00011 -0.00011 4.08151 R15 3.97420 0.00000 0.00000 -0.00007 -0.00007 3.97413 R16 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R17 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R18 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R19 2.74354 0.00000 0.00000 0.00001 0.00001 2.74355 R20 2.69451 0.00000 0.00000 0.00000 0.00000 2.69451 A1 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A2 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A3 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A4 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A5 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A6 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A7 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 A8 2.10318 0.00000 0.00000 -0.00001 -0.00001 2.10317 A9 2.11244 0.00000 0.00000 0.00000 0.00000 2.11244 A10 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A11 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A12 2.10224 0.00000 0.00000 0.00000 0.00000 2.10224 A13 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A14 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A15 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A16 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A17 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A18 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A19 2.16416 0.00000 0.00000 0.00000 0.00000 2.16416 A20 1.70425 0.00000 0.00000 0.00004 0.00004 1.70429 A21 2.13293 0.00000 0.00000 0.00000 0.00000 2.13292 A22 1.97859 0.00000 0.00000 0.00000 0.00000 1.97860 A23 1.74819 0.00000 0.00000 0.00000 0.00000 1.74819 A24 2.14319 0.00000 0.00000 0.00000 0.00000 2.14319 A25 2.11786 0.00000 0.00000 0.00000 0.00000 2.11786 A26 1.96300 0.00000 0.00000 0.00000 0.00000 1.96300 A27 2.27716 0.00000 0.00000 -0.00001 -0.00001 2.27715 A28 1.98694 0.00000 0.00000 0.00005 0.00005 1.98699 A29 2.11817 0.00000 0.00000 0.00000 0.00000 2.11817 D1 0.02335 0.00000 0.00000 0.00000 0.00000 0.02336 D2 -3.12942 0.00000 0.00000 0.00000 0.00000 -3.12942 D3 -3.12592 0.00000 0.00000 0.00000 0.00000 -3.12592 D4 0.00449 0.00000 0.00000 0.00000 0.00000 0.00449 D5 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D6 3.13794 0.00000 0.00000 0.00000 0.00000 3.13795 D7 -3.13267 0.00000 0.00000 0.00000 0.00000 -3.13267 D8 0.00373 0.00000 0.00000 0.00000 0.00000 0.00373 D9 -0.03412 0.00000 0.00000 -0.00001 -0.00001 -0.03413 D10 -3.05285 0.00000 0.00000 0.00001 0.00001 -3.05284 D11 3.11818 0.00000 0.00000 -0.00001 -0.00001 3.11817 D12 0.09945 0.00000 0.00000 0.00001 0.00001 0.09946 D13 0.02041 0.00000 0.00000 0.00001 0.00001 0.02042 D14 -2.99651 0.00000 0.00000 0.00002 0.00002 -2.99649 D15 3.03845 0.00000 0.00000 0.00000 0.00000 3.03845 D16 0.02153 0.00000 0.00000 0.00001 0.00001 0.02154 D17 -2.89226 0.00000 0.00000 0.00002 0.00002 -2.89224 D18 1.97941 0.00000 0.00000 0.00003 0.00003 1.97944 D19 0.10916 0.00000 0.00000 0.00001 0.00001 0.10917 D20 0.37586 0.00000 0.00000 0.00004 0.00004 0.37590 D21 -1.03565 0.00000 0.00000 0.00004 0.00004 -1.03561 D22 -2.90590 0.00000 0.00000 0.00002 0.00002 -2.90588 D23 0.00306 0.00000 0.00000 -0.00001 -0.00001 0.00306 D24 -3.13999 0.00000 0.00000 -0.00001 -0.00001 -3.14000 D25 3.02147 0.00000 0.00000 -0.00002 -0.00002 3.02145 D26 -0.12159 0.00000 0.00000 -0.00002 -0.00002 -0.12161 D27 -0.47116 0.00000 0.00000 -0.00004 -0.00004 -0.47120 D28 3.06053 0.00000 0.00000 -0.00001 -0.00001 3.06052 D29 2.79865 0.00000 0.00000 -0.00002 -0.00002 2.79862 D30 0.04715 0.00000 0.00000 0.00001 0.00001 0.04716 D31 -0.01472 0.00000 0.00000 0.00000 0.00000 -0.01472 D32 3.13227 0.00000 0.00000 0.00000 0.00000 3.13227 D33 3.12840 0.00000 0.00000 0.00000 0.00000 3.12840 D34 -0.00779 0.00000 0.00000 0.00000 0.00000 -0.00779 D35 0.69738 0.00000 0.00000 -0.00013 -0.00013 0.69725 D36 2.87518 0.00000 0.00000 -0.00012 -0.00012 2.87506 D37 -2.34457 0.00000 0.00000 0.00007 0.00007 -2.34450 D38 -1.78163 0.00000 0.00000 0.00011 0.00011 -1.78152 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000170 0.001800 YES RMS Displacement 0.000035 0.001200 YES Predicted change in Energy=-7.267212D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3536 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4597 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0904 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3684 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4606 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3743 -DE/DX = 0.0 ! ! R10 R(5,6) 1.354 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0896 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0901 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0845 -DE/DX = 0.0 ! ! R14 R(7,16) 2.1599 -DE/DX = 0.0 ! ! R15 R(10,16) 2.1031 -DE/DX = 0.0 ! ! R16 R(10,17) 1.0833 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0837 -DE/DX = 0.0 ! ! R18 R(11,18) 1.0827 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4518 -DE/DX = 0.0 ! ! R20 R(15,19) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2222 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8865 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.8899 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.683 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.35 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.964 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.0789 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.5034 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.0337 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5737 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.5862 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4498 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6003 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.0387 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3609 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8151 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.6621 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.5221 -DE/DX = 0.0 ! ! A19 A(3,10,7) 123.9971 -DE/DX = 0.0 ! ! A20 A(3,10,16) 97.6462 -DE/DX = 0.0 ! ! A21 A(3,10,17) 122.2078 -DE/DX = 0.0 ! ! A22 A(7,10,17) 113.365 -DE/DX = 0.0 ! ! A23 A(16,10,17) 100.1641 -DE/DX = 0.0 ! ! A24 A(4,11,14) 122.7958 -DE/DX = 0.0 ! ! A25 A(4,11,18) 121.3447 -DE/DX = 0.0 ! ! A26 A(14,11,18) 112.4719 -DE/DX = 0.0 ! ! A27 A(16,15,19) 130.4717 -DE/DX = 0.0 ! ! A28 A(7,16,15) 113.8431 -DE/DX = 0.0 ! ! A29 A(10,16,15) 121.3619 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.3381 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.3024 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.102 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.2575 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0886 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.791 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.4886 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2138 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.9551 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -174.9153 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 178.6586 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 5.6983 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.1692 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -171.6874 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 174.0903 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 1.2338 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -165.7144 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) 113.4117 -DE/DX = 0.0 ! ! D19 D(2,3,10,17) 6.2543 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) 21.5355 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) -59.3384 -DE/DX = 0.0 ! ! D22 D(4,3,10,17) -166.4959 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.1756 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.9084 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 173.1173 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -6.9667 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -26.9955 -DE/DX = 0.0 ! ! D28 D(3,4,11,18) 175.3553 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) 160.3507 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) 2.7015 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -0.8434 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 179.4658 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.2442 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.4466 -DE/DX = 0.0 ! ! D35 D(3,10,16,15) 39.9567 -DE/DX = 0.0 ! ! D36 D(17,10,16,15) 164.7359 -DE/DX = 0.0 ! ! D37 D(19,15,16,7) -134.334 -DE/DX = 0.0 ! ! D38 D(19,15,16,10) -102.0801 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.781391 0.116813 -0.772432 2 6 0 1.950480 1.152893 -0.511087 3 6 0 0.777006 0.997917 0.343044 4 6 0 0.490176 -0.328263 0.883006 5 6 0 1.415940 -1.408124 0.551074 6 6 0 2.504803 -1.195667 -0.225211 7 1 0 -0.859087 2.067398 1.285359 8 1 0 3.664697 0.231982 -1.396814 9 1 0 2.134861 2.145672 -0.922552 10 6 0 -0.103381 2.032448 0.508242 11 6 0 -0.679736 -0.595126 1.552877 12 1 0 1.192779 -2.394253 0.957249 13 1 0 3.199588 -2.000697 -0.465100 14 1 0 -1.237141 0.165647 2.086712 15 16 0 -2.066304 -0.254298 -0.283235 16 8 0 -1.752808 1.152787 -0.455310 17 1 0 -0.022770 2.954630 -0.054407 18 1 0 -0.921871 -1.596242 1.886621 19 8 0 -1.831613 -1.366738 -1.143761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353578 0.000000 3 C 2.457272 1.459657 0.000000 4 C 2.861509 2.503959 1.460338 0.000000 5 C 2.437530 2.823601 2.498108 1.460588 0.000000 6 C 1.448639 2.429965 2.849562 2.457490 1.354023 7 H 4.614365 3.457919 2.169919 2.778775 4.218314 8 H 1.087818 2.138020 3.457242 3.948296 3.397223 9 H 2.134668 1.090372 2.182394 3.476404 3.913807 10 C 3.692112 2.455809 1.368439 2.462867 3.761344 11 C 4.230049 3.772738 2.474586 1.374276 2.460982 12 H 3.438158 3.913101 3.472309 2.183455 1.089600 13 H 2.180181 3.392272 3.938741 3.457649 2.136621 14 H 4.932108 4.228965 2.791029 2.162517 3.445835 15 S 4.886428 4.262237 3.169335 2.810904 3.762102 16 O 4.661841 3.703708 2.657313 3.002595 4.196670 17 H 4.053650 2.710817 2.150892 3.452427 4.633586 18 H 4.870243 4.642967 3.463881 2.146832 2.698969 19 O 4.859898 4.588360 3.821921 3.252217 3.663438 6 7 8 9 10 6 C 0.000000 7 H 4.923938 0.000000 8 H 2.180870 5.570227 0.000000 9 H 3.433320 3.720849 2.495503 0.000000 10 C 4.214416 1.084538 4.590134 2.658894 0.000000 11 C 3.696421 2.681933 5.315908 4.643455 2.885756 12 H 2.134531 4.921802 4.306867 5.003208 4.634363 13 H 1.090113 6.007191 2.463589 4.305262 5.303136 14 H 4.604379 2.098034 6.013931 4.934224 2.694796 15 S 4.667393 3.050923 5.858404 4.880407 3.115881 16 O 4.867795 2.159902 5.575273 4.039567 2.103056 17 H 4.862383 1.811514 4.776220 2.462409 1.083279 18 H 4.045044 3.713181 5.929583 5.589005 3.967020 19 O 4.435933 4.317374 5.729691 5.302723 4.155763 11 12 13 14 15 11 C 0.000000 12 H 2.664197 0.000000 13 H 4.593148 2.491033 0.000000 14 H 1.083723 3.705845 5.557819 0.000000 15 S 2.325950 4.091434 5.550910 2.545685 0.000000 16 O 2.870452 4.822167 5.871182 2.775289 1.451820 17 H 3.951675 5.577774 5.925160 3.719881 3.811249 18 H 1.082704 2.443829 4.762415 1.801023 2.796215 19 O 3.032171 3.823215 5.116196 3.624577 1.425871 16 17 18 19 16 O 0.000000 17 H 2.529900 0.000000 18 H 3.705706 5.028560 0.000000 19 O 2.613080 4.809660 3.172305 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 2.778599 0.148977 -0.766933 2 6 0 1.935883 1.173618 -0.498389 3 6 0 0.762771 0.998576 0.352356 4 6 0 0.489683 -0.335162 0.880704 5 6 0 1.427846 -1.401943 0.541376 6 6 0 2.515589 -1.171010 -0.231194 7 1 0 -0.886578 2.042041 1.300711 8 1 0 3.661618 0.279095 -1.388780 9 1 0 2.109990 2.171782 -0.901212 10 6 0 -0.129242 2.021930 0.524657 11 6 0 -0.678327 -0.620495 1.546266 12 1 0 1.214897 -2.393839 0.938897 13 1 0 3.219605 -1.966301 -0.476588 14 1 0 -1.244973 0.129592 2.085466 15 16 0 -2.065516 -0.279576 -0.289361 16 8 0 -1.767266 1.132269 -0.449111 17 1 0 -0.057868 2.949628 -0.030118 18 1 0 -0.909964 -1.626979 1.871200 19 8 0 -1.817144 -1.382112 -1.158748 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574955 0.8107463 0.6888671 ********************************************************************** 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 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74639 -0.71336 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34188 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00813 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 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 0.21471 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 -0.98976 1 1 C 1S 0.01504 0.27693 -0.16402 0.36626 0.17673 2 1PX -0.00850 -0.09259 0.04630 -0.03902 -0.04928 3 1PY -0.00031 -0.00294 0.00635 -0.04769 0.13498 4 1PZ 0.00494 0.06168 -0.03270 0.03947 -0.00471 5 2 C 1S 0.02353 0.30724 -0.15147 0.14489 0.38240 6 1PX -0.01036 -0.03228 -0.00478 0.13180 -0.03105 7 1PY -0.00767 -0.09033 0.05329 -0.10976 0.01349 8 1PZ 0.00674 0.04647 -0.01384 -0.05438 0.01746 9 3 C 1S 0.06816 0.38381 -0.10972 -0.27889 0.29210 10 1PX -0.02353 0.01062 -0.04869 0.16611 0.03750 11 1PY -0.01770 -0.05940 0.03623 -0.04586 0.19155 12 1PZ 0.00482 -0.00585 0.01387 -0.08309 -0.08854 13 4 C 1S 0.09723 0.38046 -0.12679 -0.27199 -0.30995 14 1PX -0.03425 0.03685 -0.04713 0.15042 0.04023 15 1PY 0.00677 0.03570 0.01151 -0.08261 0.18563 16 1PZ -0.00917 -0.04392 0.02569 -0.06013 -0.06058 17 5 C 1S 0.03678 0.30298 -0.16232 0.15000 -0.36708 18 1PX -0.01453 0.00724 -0.01903 0.15422 0.04001 19 1PY 0.01570 0.10459 -0.04556 -0.00652 -0.01963 20 1PZ 0.00064 -0.03300 0.02463 -0.09604 -0.01961 21 6 C 1S 0.01744 0.28018 -0.16935 0.37492 -0.15800 22 1PX -0.00948 -0.07614 0.03872 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0.09978 0.09831 -0.05424 -0.04740 43 1D 0 -0.02559 -0.00852 -0.03372 -0.01124 -0.00119 44 1D+1 -0.01121 0.00766 0.00701 -0.00485 -0.00459 45 1D-1 0.04961 -0.02977 -0.05370 -0.00611 0.00755 46 1D+2 -0.08190 0.00795 -0.02461 -0.01970 -0.00526 47 1D-2 0.00389 0.01390 0.03385 0.00481 0.00161 48 16 O 1S 0.39512 0.16922 0.59366 0.15446 0.03065 49 1PX -0.02487 0.01491 -0.04289 -0.05874 0.02198 50 1PY -0.23577 -0.03173 -0.17857 -0.06508 0.01467 51 1PZ 0.00748 0.03343 0.04029 -0.03085 0.00264 52 17 H 1S 0.01078 0.06884 -0.00175 -0.11758 0.14625 53 18 H 1S 0.03501 0.05693 -0.01692 -0.10553 -0.14018 54 19 O 1S 0.47508 -0.28192 -0.47892 -0.02376 0.05897 55 1PX -0.02955 0.02664 0.03267 -0.00838 -0.00905 56 1PY 0.22482 -0.07529 -0.09055 0.00981 0.01409 57 1PZ 0.14905 -0.05982 -0.10116 -0.01354 -0.00149 6 7 8 9 10 O O O O O Eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74639 -0.71336 1 1 C 1S -0.26366 0.30220 0.10914 0.16770 -0.18833 2 1PX 0.03377 0.11956 0.06544 0.05363 -0.07109 3 1PY -0.20567 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0.05061 0.14544 0.10889 -0.12683 24 1PZ 0.09581 -0.12550 -0.13064 -0.02700 0.00519 25 7 H 1S 0.15463 0.19283 -0.06936 0.12477 -0.16430 26 8 H 1S -0.12726 0.19353 0.05822 0.12450 -0.15392 27 9 H 1S -0.12568 -0.06556 -0.24986 -0.04251 0.05752 28 10 C 1S 0.36729 0.27447 -0.15001 0.12080 -0.20912 29 1PX 0.01727 -0.09132 0.02567 -0.14433 0.10422 30 1PY -0.00273 0.05760 -0.17512 0.07432 -0.11821 31 1PZ -0.00293 0.05002 0.04926 0.02347 -0.07159 32 11 C 1S -0.33201 0.31789 -0.16511 -0.09024 0.23976 33 1PX -0.02960 -0.09550 0.07815 0.16668 -0.10617 34 1PY 0.00327 0.02339 0.14302 -0.01677 0.00501 35 1PZ 0.01045 0.05888 -0.08027 -0.02334 0.13811 36 12 H 1S 0.11608 -0.07447 -0.25268 0.02462 -0.06669 37 13 H 1S 0.15052 0.18170 0.05570 -0.11079 0.16354 38 14 H 1S -0.13516 0.20957 -0.07440 -0.10493 0.18002 39 15 S 1S -0.04023 0.03297 -0.00697 -0.41635 -0.31013 40 1PX -0.01674 0.03053 0.00519 0.01563 0.02092 41 1PY 0.00276 -0.03433 0.01492 -0.00275 -0.00061 42 1PZ -0.05380 0.07897 -0.02598 -0.08777 -0.00340 43 1D 0 -0.00179 0.00710 -0.00204 -0.00191 0.00133 44 1D+1 -0.00519 0.00551 -0.00104 -0.00489 0.00107 45 1D-1 0.00822 0.00405 0.00035 0.01273 -0.00116 46 1D+2 -0.00410 0.01051 0.00028 -0.00766 -0.00642 47 1D-2 0.00227 -0.00062 0.00223 0.00006 -0.00124 48 16 O 1S 0.05731 -0.05197 -0.03150 0.41804 0.29726 49 1PX 0.03520 0.04908 -0.00430 0.07434 0.01834 50 1PY 0.03715 0.03395 -0.03243 0.25307 0.15718 51 1PZ 0.00896 0.05784 -0.01114 -0.02188 -0.04156 52 17 H 1S 0.16776 0.13581 -0.17390 0.08565 -0.13452 53 18 H 1S -0.14841 0.15592 -0.17932 -0.06040 0.15028 54 19 O 1S 0.06568 -0.01846 -0.00126 0.40032 0.31364 55 1PX -0.00669 0.00848 0.00029 0.03160 0.03584 56 1PY 0.00565 -0.00714 0.00759 -0.14193 -0.15213 57 1PZ -0.01140 0.02218 -0.01048 -0.13650 -0.11187 11 12 13 14 15 O O O O O Eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 1 1 C 1S 0.03858 -0.03063 -0.19098 0.01699 -0.01867 2 1PX 0.30359 -0.01604 -0.14048 -0.04012 0.10126 3 1PY -0.00765 0.30612 -0.03166 -0.03914 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-0.01239 0.00822 44 1D+1 0.01744 -0.00050 0.03383 0.02079 -0.01473 45 1D-1 0.01011 0.00270 0.02946 0.00885 0.02580 46 1D+2 -0.04062 0.00252 -0.05453 -0.01551 0.00854 47 1D-2 0.00598 -0.00169 -0.00104 -0.00290 -0.00701 48 16 O 1S -0.08593 0.05093 0.05635 0.05409 0.03581 49 1PX -0.12504 0.02936 -0.23425 -0.11540 0.12701 50 1PY -0.12767 0.06866 0.09119 0.10286 0.05870 51 1PZ 0.40023 -0.05095 0.28496 0.05750 0.02350 52 17 H 1S 0.01233 -0.01761 -0.18769 0.29808 -0.17259 53 18 H 1S 0.00471 0.02796 0.00576 -0.28429 -0.27237 54 19 O 1S 0.20929 -0.04085 0.06797 0.02766 -0.06067 55 1PX 0.03613 -0.02997 -0.24974 -0.14097 0.10619 56 1PY -0.37227 0.03605 -0.27042 -0.14034 0.12735 57 1PZ 0.02254 0.05638 0.17387 0.10484 0.08064 21 22 23 24 25 O O O O O Eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 1 1 C 1S 0.00549 -0.02910 -0.00091 0.01795 0.00650 2 1PX 0.19361 -0.25699 -0.15967 -0.03884 -0.02851 3 1PY 0.20733 0.10010 -0.07032 -0.25490 -0.03229 4 1PZ 0.22891 0.15144 -0.08845 0.17816 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C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.621889 Mulliken charges: 1 1 C -0.209044 2 C -0.079294 3 C -0.141870 4 C 0.191543 5 C -0.243010 6 C -0.058305 7 H 0.151139 8 H 0.153602 9 H 0.143520 10 C -0.101541 11 C -0.529603 12 H 0.161784 13 H 0.142548 14 H 0.173325 15 S 1.191526 16 O -0.645442 17 H 0.147421 18 H 0.173590 19 O -0.621889 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055441 2 C 0.064226 3 C -0.141870 4 C 0.191543 5 C -0.081226 6 C 0.084243 10 C 0.197018 11 C -0.182687 15 S 1.191526 16 O -0.645442 19 O -0.621889 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4337 Y= 1.3976 Z= 2.4956 Tot= 2.8930 N-N= 3.410615273486D+02 E-N=-6.107032461115D+02 KE=-3.438850279878D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166874 -0.910242 2 O -1.097431 -1.073334 3 O -1.081543 -0.901472 4 O -1.015898 -1.014813 5 O -0.989765 -1.004419 6 O -0.902934 -0.910539 7 O -0.846321 -0.860950 8 O -0.773031 -0.778208 9 O -0.746389 -0.663238 10 O -0.713356 -0.678523 11 O -0.633002 -0.623532 12 O -0.610604 -0.581180 13 O -0.591271 -0.608802 14 O -0.564089 -0.457023 15 O -0.542226 -0.411851 16 O -0.534580 -0.438540 17 O -0.527145 -0.524045 18 O -0.517157 -0.439391 19 O -0.510289 -0.510920 20 O -0.496220 -0.483939 21 O -0.478663 -0.444152 22 O -0.454122 -0.442673 23 O -0.439601 -0.332746 24 O -0.433486 -0.429632 25 O -0.424430 -0.287692 26 O -0.399858 -0.381541 27 O -0.378280 -0.372103 28 O -0.341876 -0.293104 29 O -0.310620 -0.335644 30 V -0.035469 -0.293181 31 V -0.008135 -0.172460 32 V 0.022674 -0.138760 33 V 0.031841 -0.272281 34 V 0.045120 -0.197333 35 V 0.093211 -0.224274 36 V 0.104193 -0.046667 37 V 0.140923 -0.216701 38 V 0.143111 -0.210924 39 V 0.158657 -0.229720 40 V 0.169283 -0.198195 41 V 0.181689 -0.213870 42 V 0.187315 -0.207649 43 V 0.193705 -0.211953 44 V 0.206814 -0.223421 45 V 0.208169 -0.236792 46 V 0.212832 -0.253316 47 V 0.214351 -0.248322 48 V 0.214707 -0.242280 49 V 0.223194 -0.221079 50 V 0.224976 -0.220833 51 V 0.226758 -0.233530 52 V 0.233130 -0.242232 53 V 0.284575 -0.064571 54 V 0.294012 -0.120917 55 V 0.300053 -0.096020 56 V 0.305203 -0.103163 57 V 0.335981 -0.038828 Total kinetic energy from orbitals=-3.438850279878D+01 1|1| IMPERIAL COLLEGE-CHWS-266|FTS|RPM6|ZDO|C8H8O2S1|XLT15|06-Feb-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine pop=full gfprint||Title Card Required||0,1|C,2.7813905045,0 .1168126761,-0.7724320389|C,1.9504804734,1.152892513,-0.5110868604|C,0 .7770062459,0.9979170475,0.3430439958|C,0.4901759115,-0.328263428,0.88 30064431|C,1.4159399903,-1.4081239293,0.5510739673|C,2.5048027215,-1.1 956672236,-0.2252107731|H,-0.8590869285,2.0673976755,1.285358551|H,3.6 646969338,0.2319819117,-1.3968144519|H,2.1348609431,2.1456720624,-0.92 25517157|C,-0.1033808557,2.0324480013,0.5082423619|C,-0.6797357335,-0. 5951255396,1.5528765929|H,1.1927790183,-2.3942529345,0.9572488201|H,3. 199587755,-2.000696817,-0.4650999174|H,-1.2371411653,0.165646849,2.086 7117328|S,-2.0663042913,-0.2542982798,-0.283235324|O,-1.7528075882,1.1 527874294,-0.4553097679|H,-0.022769573,2.9546302801,-0.0544074657|H,-0 .9218707814,-1.5962420161,1.8866209479|O,-1.8316125803,-1.366738278,-1 .143761098||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0054083|RMSD=3.14 2e-009|RMSF=8.861e-007|Dipole=0.1784022,0.5561449,0.976918|PG=C01 [X(C 8H8O2S1)]||@ MYSTERY IS THE WISDOM OF BLOCKHEADS... HORACE WALPOLE Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 16:53:08 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_pm63.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.7813905045,0.1168126761,-0.7724320389 C,0,1.9504804734,1.152892513,-0.5110868604 C,0,0.7770062459,0.9979170475,0.3430439958 C,0,0.4901759115,-0.328263428,0.8830064431 C,0,1.4159399903,-1.4081239293,0.5510739673 C,0,2.5048027215,-1.1956672236,-0.2252107731 H,0,-0.8590869285,2.0673976755,1.285358551 H,0,3.6646969338,0.2319819117,-1.3968144519 H,0,2.1348609431,2.1456720624,-0.9225517157 C,0,-0.1033808557,2.0324480013,0.5082423619 C,0,-0.6797357335,-0.5951255396,1.5528765929 H,0,1.1927790183,-2.3942529345,0.9572488201 H,0,3.199587755,-2.000696817,-0.4650999174 H,0,-1.2371411653,0.165646849,2.0867117328 S,0,-2.0663042913,-0.2542982798,-0.283235324 O,0,-1.7528075882,1.1527874294,-0.4553097679 H,0,-0.022769573,2.9546302801,-0.0544074657 H,0,-0.9218707814,-1.5962420161,1.8866209479 O,0,-1.8316125803,-1.366738278,-1.143761098 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3536 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0878 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4597 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0904 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3684 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4606 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3743 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.354 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0901 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0845 calculate D2E/DX2 analytically ! ! R14 R(7,16) 2.1599 calculate D2E/DX2 analytically ! ! R15 R(10,16) 2.1031 calculate D2E/DX2 analytically ! ! R16 R(10,17) 1.0833 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0837 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.0827 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4518 calculate D2E/DX2 analytically ! ! R20 R(15,19) 1.4259 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2222 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.8865 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.8899 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.683 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.35 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.964 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.0789 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.5034 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.0337 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.5737 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.5862 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4498 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6003 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.0387 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3609 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8151 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.6621 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.5221 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.9971 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 97.6462 calculate D2E/DX2 analytically ! ! A21 A(3,10,17) 122.2078 calculate D2E/DX2 analytically ! ! A22 A(7,10,17) 113.365 calculate D2E/DX2 analytically ! ! A23 A(16,10,17) 100.1641 calculate D2E/DX2 analytically ! ! A24 A(4,11,14) 122.7958 calculate D2E/DX2 analytically ! ! A25 A(4,11,18) 121.3447 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 112.4719 calculate D2E/DX2 analytically ! ! A27 A(16,15,19) 130.4717 calculate D2E/DX2 analytically ! ! A28 A(7,16,15) 113.8431 calculate D2E/DX2 analytically ! ! A29 A(10,16,15) 121.3619 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.3381 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.3024 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.102 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.2575 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0886 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.791 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.4886 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.2138 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.9551 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -174.9153 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 178.6586 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 5.6983 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.1692 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -171.6874 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 174.0903 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 1.2338 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -165.7144 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) 113.4117 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,17) 6.2543 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) 21.5355 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,16) -59.3384 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,17) -166.4959 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.1756 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.9084 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 173.1173 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -6.9667 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -26.9955 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,18) 175.3553 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) 160.3507 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) 2.7015 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -0.8434 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 179.4658 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.2442 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.4466 calculate D2E/DX2 analytically ! ! D35 D(3,10,16,15) 39.9567 calculate D2E/DX2 analytically ! ! D36 D(17,10,16,15) 164.7359 calculate D2E/DX2 analytically ! ! D37 D(19,15,16,7) -134.334 calculate D2E/DX2 analytically ! ! D38 D(19,15,16,10) -102.0801 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 2.781391 0.116813 -0.772432 2 6 0 1.950480 1.152893 -0.511087 3 6 0 0.777006 0.997917 0.343044 4 6 0 0.490176 -0.328263 0.883006 5 6 0 1.415940 -1.408124 0.551074 6 6 0 2.504803 -1.195667 -0.225211 7 1 0 -0.859087 2.067398 1.285359 8 1 0 3.664697 0.231982 -1.396814 9 1 0 2.134861 2.145672 -0.922552 10 6 0 -0.103381 2.032448 0.508242 11 6 0 -0.679736 -0.595126 1.552877 12 1 0 1.192779 -2.394253 0.957249 13 1 0 3.199588 -2.000697 -0.465100 14 1 0 -1.237141 0.165647 2.086712 15 16 0 -2.066304 -0.254298 -0.283235 16 8 0 -1.752808 1.152787 -0.455310 17 1 0 -0.022770 2.954630 -0.054407 18 1 0 -0.921871 -1.596242 1.886621 19 8 0 -1.831613 -1.366738 -1.143761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353578 0.000000 3 C 2.457272 1.459657 0.000000 4 C 2.861509 2.503959 1.460338 0.000000 5 C 2.437530 2.823601 2.498108 1.460588 0.000000 6 C 1.448639 2.429965 2.849562 2.457490 1.354023 7 H 4.614365 3.457919 2.169919 2.778775 4.218314 8 H 1.087818 2.138020 3.457242 3.948296 3.397223 9 H 2.134668 1.090372 2.182394 3.476404 3.913807 10 C 3.692112 2.455809 1.368439 2.462867 3.761344 11 C 4.230049 3.772738 2.474586 1.374276 2.460982 12 H 3.438158 3.913101 3.472309 2.183455 1.089600 13 H 2.180181 3.392272 3.938741 3.457649 2.136621 14 H 4.932108 4.228965 2.791029 2.162517 3.445835 15 S 4.886428 4.262237 3.169335 2.810904 3.762102 16 O 4.661841 3.703708 2.657313 3.002595 4.196670 17 H 4.053650 2.710817 2.150892 3.452427 4.633586 18 H 4.870243 4.642967 3.463881 2.146832 2.698969 19 O 4.859898 4.588360 3.821921 3.252217 3.663438 6 7 8 9 10 6 C 0.000000 7 H 4.923938 0.000000 8 H 2.180870 5.570227 0.000000 9 H 3.433320 3.720849 2.495503 0.000000 10 C 4.214416 1.084538 4.590134 2.658894 0.000000 11 C 3.696421 2.681933 5.315908 4.643455 2.885756 12 H 2.134531 4.921802 4.306867 5.003208 4.634363 13 H 1.090113 6.007191 2.463589 4.305262 5.303136 14 H 4.604379 2.098034 6.013931 4.934224 2.694796 15 S 4.667393 3.050923 5.858404 4.880407 3.115881 16 O 4.867795 2.159902 5.575273 4.039567 2.103056 17 H 4.862383 1.811514 4.776220 2.462409 1.083279 18 H 4.045044 3.713181 5.929583 5.589005 3.967020 19 O 4.435933 4.317374 5.729691 5.302723 4.155763 11 12 13 14 15 11 C 0.000000 12 H 2.664197 0.000000 13 H 4.593148 2.491033 0.000000 14 H 1.083723 3.705845 5.557819 0.000000 15 S 2.325950 4.091434 5.550910 2.545685 0.000000 16 O 2.870452 4.822167 5.871182 2.775289 1.451820 17 H 3.951675 5.577774 5.925160 3.719881 3.811249 18 H 1.082704 2.443829 4.762415 1.801023 2.796215 19 O 3.032171 3.823215 5.116196 3.624577 1.425871 16 17 18 19 16 O 0.000000 17 H 2.529900 0.000000 18 H 3.705706 5.028560 0.000000 19 O 2.613080 4.809660 3.172305 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 2.778599 0.148977 -0.766933 2 6 0 1.935883 1.173618 -0.498389 3 6 0 0.762771 0.998576 0.352356 4 6 0 0.489683 -0.335162 0.880704 5 6 0 1.427846 -1.401943 0.541376 6 6 0 2.515589 -1.171010 -0.231194 7 1 0 -0.886578 2.042041 1.300711 8 1 0 3.661618 0.279095 -1.388780 9 1 0 2.109990 2.171782 -0.901212 10 6 0 -0.129242 2.021930 0.524657 11 6 0 -0.678327 -0.620495 1.546266 12 1 0 1.214897 -2.393839 0.938897 13 1 0 3.219605 -1.966301 -0.476588 14 1 0 -1.244973 0.129592 2.085466 15 16 0 -2.065516 -0.279576 -0.289361 16 8 0 -1.767266 1.132269 -0.449111 17 1 0 -0.057868 2.949628 -0.030118 18 1 0 -0.909964 -1.626979 1.871200 19 8 0 -1.817144 -1.382112 -1.158748 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574955 0.8107463 0.6888671 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.250790720330 0.281525680848 -1.449292480934 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 3.658288978312 2.217816298131 -0.941818557056 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.441428456193 1.887036075100 0.665856761489 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 0.925366016982 -0.633363445990 1.664289433216 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 2.698238608968 -2.649287780014 1.023052174933 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 4.753774454611 -2.212887846105 -0.436892640655 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -1.675388719702 3.858898127974 2.457988271902 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 6.919455503702 0.527413195678 -2.624412982768 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 3.987303982317 4.104072491521 -1.703043875243 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -0.244231379896 3.820893546103 0.991457693023 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -1.281852866973 -1.172565595920 2.922018619958 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 2.295821683545 -4.523700597388 1.774257768574 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 6.084172020842 -3.715770888315 -0.900621453318 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -2.352657769387 0.244893674925 3.940960462950 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S15 Shell 15 SPD 6 bf 39 - 47 -3.903259728194 -0.528322819327 -0.546812619317 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 -3.339649214552 2.139678055202 -0.848695993358 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 H17 Shell 17 S 6 bf 52 - 52 -0.109353893916 5.573988705617 -0.056915150817 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 53 - 53 -1.719583655245 -3.074545371000 3.536055634401 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 O19 Shell 19 SP 6 bf 54 - 57 -3.433904714475 -2.611813783040 -2.189715605449 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 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 341.0615273486 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 3\endo\xlt15endots_pm63.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) = -0.540825146902E-02 A.U. after 2 cycles NFock= 1 Conv=0.46D-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=5.56D-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=5.30D-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 106.47 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 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74639 -0.71336 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34188 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00813 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 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 0.21471 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 -0.98976 1 1 C 1S 0.01504 0.27693 -0.16402 0.36626 0.17673 2 1PX -0.00850 -0.09259 0.04630 -0.03902 -0.04928 3 1PY -0.00031 -0.00294 0.00635 -0.04769 0.13498 4 1PZ 0.00494 0.06168 -0.03270 0.03947 -0.00471 5 2 C 1S 0.02353 0.30724 -0.15147 0.14489 0.38240 6 1PX -0.01036 -0.03228 -0.00478 0.13180 -0.03105 7 1PY -0.00767 -0.09033 0.05329 -0.10976 0.01349 8 1PZ 0.00674 0.04647 -0.01384 -0.05438 0.01746 9 3 C 1S 0.06816 0.38381 -0.10972 -0.27889 0.29210 10 1PX -0.02353 0.01062 -0.04869 0.16611 0.03750 11 1PY -0.01770 -0.05940 0.03623 -0.04586 0.19155 12 1PZ 0.00482 -0.00585 0.01387 -0.08309 -0.08854 13 4 C 1S 0.09723 0.38046 -0.12679 -0.27199 -0.30995 14 1PX -0.03425 0.03685 -0.04713 0.15042 0.04023 15 1PY 0.00677 0.03570 0.01151 -0.08261 0.18563 16 1PZ -0.00917 -0.04392 0.02569 -0.06013 -0.06058 17 5 C 1S 0.03678 0.30298 -0.16232 0.15000 -0.36708 18 1PX -0.01453 0.00724 -0.01903 0.15422 0.04001 19 1PY 0.01570 0.10459 -0.04556 -0.00652 -0.01963 20 1PZ 0.00064 -0.03300 0.02463 -0.09604 -0.01961 21 6 C 1S 0.01744 0.28018 -0.16935 0.37492 -0.15800 22 1PX -0.00948 -0.07614 0.03872 -0.01536 0.08770 23 1PY 0.00541 0.07248 -0.03901 0.06649 0.07888 24 1PZ 0.00375 0.03008 -0.01485 -0.00704 -0.07869 25 7 H 1S 0.02620 0.08192 0.01763 -0.15044 0.09582 26 8 H 1S 0.00299 0.07872 -0.04975 0.13847 0.07086 27 9 H 1S 0.00664 0.09597 -0.04540 0.03482 0.17745 28 10 C 1S 0.04405 0.20568 -0.00364 -0.33845 0.31399 29 1PX -0.00053 0.05322 -0.03963 -0.04410 0.08910 30 1PY -0.02947 -0.08543 0.00446 0.08566 -0.03170 31 1PZ -0.00117 -0.00996 0.00108 -0.01455 -0.04007 32 11 C 1S 0.09884 0.18263 -0.02668 -0.30870 -0.30686 33 1PX -0.00115 0.08344 -0.03499 -0.07196 -0.09603 34 1PY 0.01570 0.03645 0.01516 -0.05434 0.02753 35 1PZ -0.04585 -0.04854 0.01271 0.04141 0.04128 36 12 H 1S 0.01326 0.09188 -0.05033 0.03753 -0.16769 37 13 H 1S 0.00366 0.08044 -0.05200 0.14333 -0.06412 38 14 H 1S 0.04545 0.07305 0.00802 -0.13947 -0.09543 39 15 S 1S 0.62512 -0.05899 0.05843 0.03921 -0.00586 40 1PX 0.12196 0.02340 0.01400 -0.03445 -0.01738 41 1PY 0.01078 0.16726 0.42121 0.08141 -0.00054 42 1PZ -0.18348 0.09978 0.09831 -0.05424 -0.04740 43 1D 0 -0.02559 -0.00852 -0.03372 -0.01124 -0.00119 44 1D+1 -0.01121 0.00766 0.00701 -0.00485 -0.00459 45 1D-1 0.04961 -0.02977 -0.05370 -0.00611 0.00755 46 1D+2 -0.08190 0.00795 -0.02461 -0.01970 -0.00526 47 1D-2 0.00389 0.01390 0.03385 0.00481 0.00161 48 16 O 1S 0.39512 0.16922 0.59366 0.15446 0.03065 49 1PX -0.02487 0.01491 -0.04289 -0.05874 0.02198 50 1PY -0.23577 -0.03173 -0.17857 -0.06508 0.01467 51 1PZ 0.00748 0.03343 0.04029 -0.03085 0.00264 52 17 H 1S 0.01078 0.06884 -0.00175 -0.11758 0.14625 53 18 H 1S 0.03501 0.05693 -0.01692 -0.10553 -0.14018 54 19 O 1S 0.47508 -0.28192 -0.47892 -0.02376 0.05897 55 1PX -0.02955 0.02664 0.03267 -0.00838 -0.00905 56 1PY 0.22482 -0.07529 -0.09055 0.00981 0.01409 57 1PZ 0.14905 -0.05982 -0.10116 -0.01354 -0.00149 6 7 8 9 10 O O O O O Eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74639 -0.71336 1 1 C 1S -0.26366 0.30220 0.10914 0.16770 -0.18833 2 1PX 0.03377 0.11956 0.06544 0.05363 -0.07109 3 1PY -0.20567 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0.05061 0.14544 0.10889 -0.12683 24 1PZ 0.09581 -0.12550 -0.13064 -0.02700 0.00519 25 7 H 1S 0.15463 0.19283 -0.06936 0.12477 -0.16430 26 8 H 1S -0.12726 0.19353 0.05822 0.12450 -0.15392 27 9 H 1S -0.12568 -0.06556 -0.24986 -0.04251 0.05752 28 10 C 1S 0.36729 0.27447 -0.15001 0.12080 -0.20912 29 1PX 0.01727 -0.09132 0.02567 -0.14433 0.10422 30 1PY -0.00273 0.05760 -0.17512 0.07432 -0.11821 31 1PZ -0.00293 0.05002 0.04926 0.02347 -0.07159 32 11 C 1S -0.33201 0.31789 -0.16511 -0.09024 0.23976 33 1PX -0.02960 -0.09550 0.07815 0.16668 -0.10617 34 1PY 0.00327 0.02339 0.14302 -0.01677 0.00501 35 1PZ 0.01045 0.05888 -0.08027 -0.02334 0.13811 36 12 H 1S 0.11608 -0.07447 -0.25268 0.02462 -0.06669 37 13 H 1S 0.15052 0.18170 0.05570 -0.11079 0.16354 38 14 H 1S -0.13516 0.20957 -0.07440 -0.10493 0.18002 39 15 S 1S -0.04023 0.03297 -0.00697 -0.41635 -0.31013 40 1PX -0.01674 0.03053 0.00519 0.01563 0.02092 41 1PY 0.00276 -0.03433 0.01492 -0.00275 -0.00061 42 1PZ -0.05380 0.07897 -0.02598 -0.08777 -0.00340 43 1D 0 -0.00179 0.00710 -0.00204 -0.00191 0.00133 44 1D+1 -0.00519 0.00551 -0.00104 -0.00489 0.00107 45 1D-1 0.00822 0.00405 0.00035 0.01273 -0.00116 46 1D+2 -0.00410 0.01051 0.00028 -0.00766 -0.00642 47 1D-2 0.00227 -0.00062 0.00223 0.00006 -0.00124 48 16 O 1S 0.05731 -0.05197 -0.03150 0.41804 0.29726 49 1PX 0.03520 0.04908 -0.00430 0.07434 0.01834 50 1PY 0.03715 0.03395 -0.03243 0.25307 0.15718 51 1PZ 0.00896 0.05784 -0.01114 -0.02188 -0.04156 52 17 H 1S 0.16776 0.13581 -0.17390 0.08565 -0.13452 53 18 H 1S -0.14841 0.15592 -0.17932 -0.06040 0.15028 54 19 O 1S 0.06568 -0.01846 -0.00126 0.40032 0.31364 55 1PX -0.00669 0.00848 0.00029 0.03160 0.03584 56 1PY 0.00565 -0.00714 0.00759 -0.14193 -0.15213 57 1PZ -0.01140 0.02218 -0.01048 -0.13650 -0.11187 11 12 13 14 15 O O O O O Eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 1 1 C 1S 0.03858 -0.03063 -0.19098 0.01699 -0.01867 2 1PX 0.30359 -0.01604 -0.14048 -0.04012 0.10126 3 1PY -0.00765 0.30612 -0.03166 -0.03914 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C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.621889 Mulliken charges: 1 1 C -0.209044 2 C -0.079294 3 C -0.141870 4 C 0.191543 5 C -0.243010 6 C -0.058305 7 H 0.151139 8 H 0.153602 9 H 0.143520 10 C -0.101541 11 C -0.529603 12 H 0.161784 13 H 0.142548 14 H 0.173325 15 S 1.191526 16 O -0.645442 17 H 0.147421 18 H 0.173590 19 O -0.621889 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055441 2 C 0.064226 3 C -0.141870 4 C 0.191543 5 C -0.081226 6 C 0.084243 10 C 0.197018 11 C -0.182687 15 S 1.191526 16 O -0.645442 19 O -0.621889 APT charges: 1 1 C -0.388811 2 C 0.002251 3 C -0.389236 4 C 0.421747 5 C -0.377271 6 C 0.092169 7 H 0.133653 8 H 0.194628 9 H 0.161269 10 C 0.035298 11 C -0.820263 12 H 0.181019 13 H 0.172867 14 H 0.186401 15 S 1.084101 16 O -0.518841 17 H 0.187677 18 H 0.226172 19 O -0.584841 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.194182 2 C 0.163520 3 C -0.389236 4 C 0.421747 5 C -0.196251 6 C 0.265036 10 C 0.356628 11 C -0.407691 15 S 1.084101 16 O -0.518841 19 O -0.584841 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4337 Y= 1.3976 Z= 2.4956 Tot= 2.8930 N-N= 3.410615273486D+02 E-N=-6.107032461029D+02 KE=-3.438850279908D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166874 -0.910242 2 O -1.097431 -1.073334 3 O -1.081543 -0.901472 4 O -1.015898 -1.014813 5 O -0.989765 -1.004419 6 O -0.902934 -0.910539 7 O -0.846321 -0.860950 8 O -0.773031 -0.778208 9 O -0.746389 -0.663238 10 O -0.713356 -0.678523 11 O -0.633002 -0.623532 12 O -0.610604 -0.581180 13 O -0.591271 -0.608802 14 O -0.564089 -0.457023 15 O -0.542226 -0.411851 16 O -0.534580 -0.438540 17 O -0.527145 -0.524045 18 O -0.517157 -0.439391 19 O -0.510289 -0.510920 20 O -0.496220 -0.483939 21 O -0.478663 -0.444152 22 O -0.454122 -0.442673 23 O -0.439601 -0.332746 24 O -0.433486 -0.429632 25 O -0.424430 -0.287692 26 O -0.399858 -0.381541 27 O -0.378280 -0.372103 28 O -0.341876 -0.293104 29 O -0.310620 -0.335644 30 V -0.035469 -0.293181 31 V -0.008135 -0.172460 32 V 0.022674 -0.138760 33 V 0.031841 -0.272281 34 V 0.045120 -0.197333 35 V 0.093211 -0.224274 36 V 0.104193 -0.046667 37 V 0.140923 -0.216701 38 V 0.143111 -0.210924 39 V 0.158657 -0.229720 40 V 0.169283 -0.198195 41 V 0.181689 -0.213870 42 V 0.187315 -0.207649 43 V 0.193705 -0.211953 44 V 0.206814 -0.223421 45 V 0.208169 -0.236792 46 V 0.212832 -0.253316 47 V 0.214351 -0.248322 48 V 0.214707 -0.242280 49 V 0.223194 -0.221079 50 V 0.224976 -0.220833 51 V 0.226758 -0.233530 52 V 0.233130 -0.242232 53 V 0.284575 -0.064571 54 V 0.294012 -0.120917 55 V 0.300053 -0.096020 56 V 0.305203 -0.103163 57 V 0.335981 -0.038828 Total kinetic energy from orbitals=-3.438850279908D+01 Exact polarizability: 132.261 -0.514 127.165 -18.908 -2.748 59.992 Approx polarizability: 99.470 -5.276 124.269 -19.029 1.582 50.908 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 --- -333.4737 -1.3359 -0.6417 -0.0254 0.3022 0.8995 Low frequencies --- 1.9260 63.4727 84.1226 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2388604 16.0805635 44.7138570 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 -- -333.4737 63.4727 84.1226 Red. masses -- 7.0648 7.4399 5.2915 Frc consts -- 0.4629 0.0177 0.0221 IR Inten -- 32.7093 1.6156 0.0351 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.21 0.11 0.18 0.06 -0.01 -0.01 2 6 0.05 0.01 -0.01 0.16 0.09 0.15 -0.06 -0.07 -0.16 3 6 0.03 0.07 0.04 0.06 0.01 -0.02 -0.01 -0.06 -0.08 4 6 0.00 0.00 0.06 0.03 -0.02 -0.10 0.06 -0.05 -0.01 5 6 0.01 -0.02 -0.02 0.03 -0.01 -0.15 0.20 0.02 0.17 6 6 -0.01 -0.02 -0.01 0.12 0.06 0.00 0.22 0.04 0.20 7 1 -0.05 0.00 -0.14 -0.04 -0.05 -0.12 0.09 -0.04 0.05 8 1 0.00 -0.04 -0.04 0.30 0.18 0.32 0.03 -0.01 -0.04 9 1 0.05 0.00 -0.02 0.21 0.12 0.26 -0.18 -0.11 -0.32 10 6 0.32 0.17 0.22 0.01 -0.02 -0.07 0.01 -0.06 -0.03 11 6 0.22 0.01 0.26 0.03 -0.04 -0.10 0.05 -0.08 -0.05 12 1 0.00 -0.02 -0.02 -0.04 -0.05 -0.29 0.30 0.05 0.31 13 1 0.00 -0.01 -0.02 0.13 0.07 -0.01 0.34 0.10 0.38 14 1 -0.03 0.04 -0.06 0.07 -0.06 -0.03 -0.01 -0.10 -0.09 15 16 -0.09 -0.01 -0.13 -0.10 0.02 0.04 -0.08 0.02 0.00 16 8 -0.30 -0.10 -0.15 0.08 -0.04 -0.14 -0.11 0.04 0.13 17 1 0.44 0.26 0.40 0.04 0.00 -0.04 -0.04 -0.06 -0.05 18 1 0.15 0.02 0.25 0.03 -0.06 -0.15 0.08 -0.09 -0.04 19 8 -0.03 -0.05 -0.02 -0.42 -0.14 0.16 -0.17 0.14 -0.16 4 5 6 A A A Frequencies -- 115.1325 176.7661 224.0077 Red. masses -- 6.5565 8.9278 4.8681 Frc consts -- 0.0512 0.1644 0.1439 IR Inten -- 2.6417 1.3607 19.2316 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 0.02 -0.17 -0.03 -0.04 -0.02 0.02 0.03 0.06 2 6 -0.16 0.01 -0.05 0.11 0.05 0.09 -0.02 -0.01 0.08 3 6 -0.03 -0.01 0.13 0.08 0.11 0.06 -0.07 -0.07 -0.01 4 6 0.03 -0.02 0.13 0.03 0.15 0.10 0.07 -0.05 0.12 5 6 0.10 0.03 0.15 -0.06 0.08 0.07 0.04 -0.06 -0.03 6 6 -0.02 0.04 -0.02 -0.14 -0.03 -0.08 -0.02 -0.03 -0.09 7 1 -0.02 -0.08 0.20 0.03 0.19 -0.09 -0.15 -0.06 -0.15 8 1 -0.32 0.01 -0.36 -0.04 -0.10 -0.05 0.08 0.10 0.16 9 1 -0.25 0.00 -0.11 0.24 0.07 0.18 0.00 0.03 0.16 10 6 -0.04 -0.03 0.19 0.03 0.11 -0.09 -0.20 -0.15 -0.20 11 6 0.02 -0.08 0.06 0.01 0.16 0.08 0.20 -0.03 0.31 12 1 0.25 0.06 0.29 -0.09 0.10 0.12 0.03 -0.08 -0.09 13 1 0.01 0.08 -0.03 -0.27 -0.11 -0.19 -0.08 -0.03 -0.24 14 1 -0.08 -0.12 0.01 -0.01 0.20 0.00 0.14 -0.01 0.19 15 16 0.08 0.07 -0.10 0.10 -0.18 0.03 0.02 0.06 -0.01 16 8 0.28 0.01 -0.18 0.10 -0.16 0.18 -0.05 0.06 -0.11 17 1 -0.06 0.00 0.23 0.01 0.03 -0.22 -0.27 -0.22 -0.34 18 1 0.02 -0.10 0.00 0.04 0.19 0.19 0.21 -0.01 0.37 19 8 -0.21 -0.10 0.04 -0.31 0.05 -0.38 -0.01 0.11 -0.06 7 8 9 A A A Frequencies -- 242.6904 295.1874 304.7114 Red. masses -- 3.9086 14.1890 9.0966 Frc consts -- 0.1356 0.7284 0.4976 IR Inten -- 0.1968 60.1026 71.1700 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.13 -0.02 0.04 -0.03 -0.07 -0.04 -0.02 2 6 0.14 0.04 0.16 -0.05 0.01 -0.05 -0.01 -0.01 0.07 3 6 0.10 0.02 0.11 0.01 -0.01 0.04 -0.06 0.02 0.03 4 6 0.09 0.02 0.09 -0.04 -0.04 -0.02 -0.04 -0.02 -0.04 5 6 0.15 0.05 0.16 -0.02 0.00 -0.04 0.01 -0.01 0.05 6 6 -0.03 -0.03 -0.12 0.04 0.06 0.06 -0.01 -0.03 0.02 7 1 -0.07 -0.01 -0.14 -0.09 -0.07 -0.09 -0.18 0.11 -0.26 8 1 -0.14 -0.07 -0.27 -0.07 0.02 -0.11 -0.12 -0.04 -0.09 9 1 0.27 0.09 0.36 -0.15 -0.01 -0.15 0.04 0.00 0.11 10 6 -0.02 -0.04 -0.09 0.09 0.02 0.09 0.04 0.09 -0.04 11 6 -0.04 -0.04 -0.13 -0.03 -0.01 0.03 -0.08 -0.18 -0.16 12 1 0.28 0.10 0.37 -0.02 -0.03 -0.10 0.06 0.02 0.14 13 1 -0.12 -0.07 -0.25 0.12 0.09 0.15 0.03 -0.01 0.07 14 1 -0.07 -0.08 -0.11 0.10 0.00 0.15 -0.05 -0.33 0.09 15 16 -0.12 0.01 -0.01 -0.21 -0.09 0.32 0.31 0.01 0.18 16 8 -0.08 0.01 -0.03 0.27 -0.22 -0.48 -0.34 0.09 -0.25 17 1 -0.04 -0.09 -0.18 0.20 0.09 0.21 0.22 0.11 0.02 18 1 -0.05 -0.07 -0.24 -0.01 0.00 0.07 -0.02 -0.27 -0.36 19 8 0.06 0.01 0.03 0.15 0.34 -0.22 -0.12 0.06 -0.02 10 11 12 A A A Frequencies -- 348.7878 420.3162 434.7287 Red. masses -- 2.7515 2.6373 2.5784 Frc consts -- 0.1972 0.2745 0.2871 IR Inten -- 15.2635 2.7054 9.3384 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.01 0.04 -0.07 0.10 0.08 0.08 0.10 2 6 -0.05 -0.01 0.01 0.03 -0.02 -0.09 -0.06 -0.01 -0.05 3 6 -0.05 0.01 0.03 -0.01 0.13 -0.09 -0.09 -0.11 -0.12 4 6 -0.06 0.01 0.04 0.06 0.15 -0.01 -0.03 -0.07 0.03 5 6 -0.03 0.03 -0.01 -0.03 0.06 0.06 0.10 0.02 0.13 6 6 -0.02 0.02 0.01 -0.07 -0.10 -0.03 -0.09 0.01 -0.15 7 1 0.04 0.44 -0.24 -0.01 -0.21 0.20 0.11 0.07 0.03 8 1 -0.02 0.04 0.02 0.16 -0.09 0.26 0.29 0.19 0.41 9 1 -0.06 -0.01 -0.01 0.10 -0.07 -0.17 -0.07 0.03 0.02 10 6 0.10 0.17 -0.16 -0.11 0.02 0.09 0.10 0.02 0.02 11 6 0.02 -0.24 0.05 0.11 -0.11 -0.05 -0.08 0.02 -0.02 12 1 -0.03 0.01 -0.04 -0.12 0.10 0.12 0.26 0.04 0.27 13 1 -0.02 0.02 0.02 -0.22 -0.19 -0.15 -0.26 -0.05 -0.46 14 1 -0.12 -0.43 0.14 -0.06 -0.33 0.07 -0.09 0.11 -0.14 15 16 -0.03 0.01 -0.02 -0.02 0.00 0.01 0.01 0.00 0.01 16 8 0.09 -0.02 0.07 0.02 -0.01 -0.03 0.01 -0.01 -0.01 17 1 0.29 0.05 -0.34 -0.32 0.10 0.21 0.21 0.04 0.08 18 1 0.17 -0.34 -0.15 0.32 -0.22 -0.22 -0.11 0.07 0.12 19 8 0.03 0.00 0.02 0.01 0.01 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 448.0467 490.0957 558.0267 Red. masses -- 2.8207 4.8932 6.7870 Frc consts -- 0.3336 0.6925 1.2452 IR Inten -- 6.1145 0.6694 1.6886 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 0.07 0.16 0.05 -0.14 -0.22 0.12 0.12 2 6 -0.09 -0.05 -0.12 0.17 0.04 -0.10 0.02 0.34 -0.11 3 6 0.11 0.01 0.19 0.15 -0.10 -0.08 0.15 -0.04 -0.07 4 6 0.12 0.03 0.21 -0.16 0.04 0.11 0.14 -0.07 -0.05 5 6 -0.02 -0.01 -0.06 -0.13 0.16 0.02 -0.11 -0.30 0.15 6 6 0.00 0.01 -0.03 -0.11 0.18 0.05 -0.24 0.08 0.14 7 1 0.08 0.11 0.02 0.14 -0.40 0.09 0.13 -0.12 -0.07 8 1 0.09 0.07 0.10 0.16 -0.12 -0.15 -0.17 -0.14 0.13 9 1 -0.36 -0.14 -0.46 0.10 0.08 -0.02 0.01 0.31 -0.13 10 6 0.03 -0.02 -0.02 0.07 -0.21 0.00 0.12 -0.10 -0.07 11 6 -0.06 0.03 -0.07 -0.13 -0.12 0.13 0.14 -0.03 -0.10 12 1 -0.19 -0.09 -0.37 -0.05 0.11 -0.03 -0.13 -0.30 0.09 13 1 -0.13 -0.04 -0.23 -0.16 0.07 0.18 -0.10 0.23 0.00 14 1 -0.04 0.01 -0.02 -0.27 -0.30 0.23 0.14 -0.03 -0.10 15 16 -0.01 -0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 16 8 -0.06 0.01 -0.03 -0.03 0.01 -0.01 0.00 0.00 0.01 17 1 -0.07 -0.16 -0.26 -0.12 -0.15 0.09 0.07 -0.11 -0.10 18 1 -0.17 0.00 -0.23 0.02 -0.21 -0.01 0.11 -0.03 -0.13 19 8 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.01 16 17 18 A A A Frequencies -- 702.8547 711.0909 747.8006 Red. masses -- 1.1922 2.2622 1.1285 Frc consts -- 0.3470 0.6739 0.3718 IR Inten -- 23.5968 0.2242 5.8805 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.02 -0.02 -0.01 -0.04 0.01 0.00 0.01 2 6 -0.01 0.00 0.01 0.02 0.01 0.03 0.01 0.01 0.01 3 6 -0.03 -0.02 -0.05 -0.12 -0.05 -0.17 0.03 0.02 0.04 4 6 0.02 0.01 0.04 0.12 0.04 0.20 -0.03 -0.01 -0.05 5 6 -0.01 -0.01 -0.02 0.00 -0.01 -0.01 0.01 0.00 0.01 6 6 0.01 0.00 0.01 0.04 0.01 0.05 0.00 0.00 0.01 7 1 0.46 0.23 0.45 -0.09 -0.10 -0.08 0.12 0.07 0.12 8 1 0.05 0.04 0.10 -0.12 -0.04 -0.18 -0.06 -0.03 -0.10 9 1 0.17 0.08 0.27 0.13 0.06 0.22 -0.06 -0.03 -0.11 10 6 0.04 0.04 0.05 0.00 0.02 0.00 0.00 0.00 0.01 11 6 0.00 0.01 0.00 -0.02 -0.01 -0.06 -0.01 -0.05 -0.03 12 1 0.01 0.00 0.00 -0.32 -0.15 -0.53 -0.05 -0.02 -0.07 13 1 0.10 0.04 0.13 -0.04 -0.01 -0.08 -0.06 -0.03 -0.09 14 1 0.03 -0.01 0.06 -0.28 -0.02 -0.30 -0.35 0.04 -0.49 15 16 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 16 8 -0.02 0.00 -0.03 0.01 -0.01 0.01 -0.01 0.01 -0.01 17 1 -0.36 -0.21 -0.41 0.17 0.17 0.29 -0.15 -0.09 -0.18 18 1 -0.06 -0.02 -0.11 0.10 0.02 0.10 0.35 0.08 0.59 19 8 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 0.01 19 20 21 A A A Frequencies -- 812.5977 821.9246 853.9999 Red. masses -- 1.2638 5.8127 2.9233 Frc consts -- 0.4917 2.3136 1.2561 IR Inten -- 41.5220 3.1829 32.6118 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.05 0.28 0.04 -0.20 -0.06 -0.01 0.03 2 6 0.04 0.02 0.05 0.02 -0.23 0.06 -0.10 -0.08 0.08 3 6 -0.02 -0.01 -0.05 -0.10 0.03 0.05 0.01 -0.14 0.01 4 6 -0.03 -0.01 -0.05 0.10 -0.05 -0.06 0.06 0.10 -0.07 5 6 0.03 0.01 0.05 -0.10 -0.17 0.12 -0.05 0.16 0.00 6 6 0.03 0.01 0.04 -0.22 0.26 0.08 -0.03 0.03 0.01 7 1 0.16 0.05 0.15 -0.13 0.29 0.03 0.12 0.15 0.03 8 1 -0.33 -0.13 -0.48 0.26 -0.07 -0.19 -0.06 0.13 0.06 9 1 -0.17 -0.07 -0.26 -0.10 -0.16 0.13 -0.15 -0.03 0.18 10 6 0.01 0.02 0.01 -0.11 0.11 0.05 0.07 -0.13 0.01 11 6 0.00 0.00 0.03 0.14 0.00 -0.09 0.10 0.07 -0.07 12 1 -0.13 -0.05 -0.20 0.01 -0.23 -0.01 -0.17 0.18 0.00 13 1 -0.27 -0.12 -0.43 -0.28 0.16 0.11 -0.10 -0.05 0.08 14 1 0.20 0.00 0.24 0.30 0.15 -0.12 0.11 -0.12 0.17 15 16 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.03 0.01 16 8 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 0.12 -0.02 17 1 -0.09 -0.02 -0.06 -0.02 0.05 -0.05 0.52 -0.14 0.02 18 1 -0.11 -0.02 -0.13 0.04 0.05 -0.02 0.55 -0.02 0.03 19 8 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.01 -0.08 -0.05 22 23 24 A A A Frequencies -- 894.0925 898.2679 948.7426 Red. masses -- 2.8638 1.9812 1.5131 Frc consts -- 1.3488 0.9418 0.8024 IR Inten -- 59.1733 44.2870 4.0285 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.07 0.05 0.02 0.05 0.05 0.02 0.00 2 6 0.02 0.05 -0.11 0.06 0.03 0.05 0.03 0.04 -0.08 3 6 0.04 0.06 0.05 -0.03 0.00 -0.05 -0.02 -0.01 0.00 4 6 -0.03 -0.04 -0.01 0.04 0.01 0.09 -0.02 0.02 0.00 5 6 0.07 -0.05 0.08 -0.04 -0.08 -0.08 0.01 -0.08 -0.02 6 6 0.04 -0.01 0.02 -0.03 -0.02 -0.07 0.04 -0.02 0.02 7 1 -0.01 0.10 0.04 0.10 0.00 0.11 -0.22 0.48 -0.12 8 1 0.26 0.01 0.33 -0.15 -0.08 -0.25 -0.04 -0.12 -0.15 9 1 0.31 0.12 0.20 -0.23 -0.10 -0.41 0.16 0.09 0.12 10 6 -0.05 0.06 0.00 -0.01 0.05 -0.01 -0.07 -0.04 0.09 11 6 -0.07 -0.05 0.05 -0.04 0.00 0.01 -0.04 0.09 0.02 12 1 -0.19 -0.19 -0.42 0.35 0.06 0.46 0.10 -0.04 0.11 13 1 -0.03 -0.02 -0.17 0.26 0.12 0.30 -0.03 -0.02 -0.17 14 1 0.20 0.02 0.25 -0.10 -0.07 0.04 -0.34 -0.27 0.13 15 16 -0.04 -0.04 0.03 -0.02 -0.03 0.02 0.00 0.00 0.00 16 8 0.01 0.21 -0.02 0.01 0.12 -0.02 0.00 -0.01 0.00 17 1 0.08 0.15 0.16 0.01 0.14 0.15 0.32 -0.21 -0.22 18 1 -0.03 0.02 0.30 0.09 -0.01 0.10 0.28 -0.08 -0.16 19 8 0.02 -0.13 -0.09 0.01 -0.08 -0.05 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 958.9929 962.0445 985.2735 Red. masses -- 1.5530 1.5214 1.6856 Frc consts -- 0.8415 0.8296 0.9641 IR Inten -- 3.9122 2.9385 2.9916 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.06 0.03 0.02 0.05 -0.07 -0.03 -0.11 2 6 0.00 0.03 -0.08 -0.10 -0.07 -0.06 0.05 0.02 0.06 3 6 -0.02 0.00 0.00 0.04 0.02 0.03 -0.01 -0.01 -0.02 4 6 0.03 -0.01 0.04 0.00 0.00 0.00 0.01 0.00 0.02 5 6 -0.05 0.09 -0.06 -0.03 -0.05 -0.06 -0.06 -0.01 -0.09 6 6 0.00 -0.01 0.02 0.04 0.04 0.05 0.08 0.03 0.13 7 1 -0.14 0.24 -0.09 0.10 -0.36 0.03 0.00 0.05 0.01 8 1 -0.14 -0.19 -0.22 -0.19 0.03 -0.25 0.27 0.09 0.41 9 1 0.23 0.09 0.17 0.25 0.10 0.49 -0.16 -0.07 -0.25 10 6 -0.03 -0.03 0.05 0.04 0.03 -0.07 -0.01 0.00 0.01 11 6 0.03 -0.12 -0.02 0.00 0.02 0.01 0.01 -0.01 0.00 12 1 0.06 0.16 0.22 0.22 0.03 0.27 0.21 0.10 0.34 13 1 -0.13 -0.11 0.03 -0.17 -0.03 -0.33 -0.36 -0.16 -0.51 14 1 0.37 0.34 -0.22 -0.13 -0.08 0.00 -0.01 0.04 -0.08 15 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 8 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.01 0.00 17 1 0.19 -0.11 -0.11 -0.22 0.16 0.17 0.03 -0.01 -0.01 18 1 -0.39 0.10 0.21 0.10 -0.02 -0.04 -0.07 0.01 -0.02 19 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1037.4677 1054.7794 1106.1972 Red. masses -- 1.3557 1.2913 1.7957 Frc consts -- 0.8597 0.8464 1.2946 IR Inten -- 112.2613 6.1910 5.1995 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.10 -0.11 0.09 2 6 0.00 0.01 -0.01 0.01 0.01 -0.01 0.01 -0.06 0.01 3 6 0.00 0.00 0.00 0.02 0.01 0.04 0.02 0.02 -0.02 4 6 0.03 0.01 0.04 0.00 0.00 -0.01 0.01 -0.04 0.00 5 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.03 0.05 -0.03 6 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.16 -0.02 7 1 0.02 0.01 0.03 0.50 0.29 0.47 -0.02 0.05 0.00 8 1 0.01 -0.01 0.01 0.01 -0.04 -0.01 -0.03 -0.32 0.11 9 1 0.02 0.01 0.00 0.04 0.02 0.02 0.46 -0.25 -0.25 10 6 0.00 0.02 0.00 -0.09 -0.03 -0.08 -0.01 -0.01 0.01 11 6 -0.09 -0.01 -0.08 0.01 -0.01 0.02 0.00 0.02 0.00 12 1 0.07 0.00 0.07 0.00 0.00 0.01 0.50 -0.15 -0.30 13 1 0.00 0.01 -0.04 0.00 0.00 0.00 0.07 0.27 -0.12 14 1 0.46 -0.05 0.56 -0.05 0.01 -0.08 -0.05 -0.03 0.00 15 16 0.00 0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 16 8 -0.02 -0.07 0.00 -0.02 -0.04 -0.01 0.00 0.00 0.00 17 1 0.01 0.03 0.03 0.43 0.23 0.41 0.05 -0.02 -0.02 18 1 0.39 0.06 0.52 -0.08 0.00 -0.05 0.05 -0.02 -0.04 19 8 -0.01 0.04 0.03 -0.01 0.04 0.03 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1167.2164 1185.7652 1194.5110 Red. masses -- 1.3588 13.5020 1.0618 Frc consts -- 1.0907 11.1853 0.8927 IR Inten -- 6.2895 185.3416 2.8652 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 -0.07 0.03 0.00 -0.03 0.01 -0.01 0.01 0.00 3 6 0.05 0.05 -0.06 0.00 0.05 0.00 0.02 0.03 -0.02 4 6 -0.02 0.08 0.00 -0.01 0.01 0.01 0.01 -0.04 0.00 5 6 -0.01 -0.06 0.02 -0.01 -0.01 0.00 -0.02 0.00 0.01 6 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 1 -0.02 0.05 -0.02 0.21 0.15 0.18 -0.01 0.04 0.00 8 1 -0.13 0.54 -0.06 -0.07 0.31 -0.04 -0.14 0.62 -0.08 9 1 0.27 -0.17 -0.14 0.22 -0.11 -0.12 0.25 -0.09 -0.15 10 6 0.00 -0.04 0.02 -0.04 -0.07 -0.04 -0.01 0.00 0.01 11 6 -0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 12 1 -0.28 0.06 0.16 -0.05 0.02 0.07 0.24 -0.12 -0.12 13 1 0.31 0.38 -0.31 0.05 0.08 -0.05 -0.34 -0.41 0.34 14 1 0.05 0.04 -0.02 -0.01 0.01 -0.04 -0.03 -0.03 0.02 15 16 0.00 -0.01 -0.01 -0.01 0.40 0.16 0.00 -0.01 0.00 16 8 0.00 0.01 0.00 -0.06 -0.34 0.05 0.00 0.00 0.00 17 1 0.16 -0.09 -0.07 0.16 0.01 0.11 0.03 -0.01 -0.01 18 1 -0.18 0.03 0.09 0.01 0.03 0.13 0.02 -0.01 -0.01 19 8 0.00 0.02 0.01 0.10 -0.45 -0.35 0.00 0.01 0.01 34 35 36 A A A Frequencies -- 1272.7786 1307.3472 1322.7634 Red. masses -- 1.3230 1.1621 1.1883 Frc consts -- 1.2628 1.1702 1.2250 IR Inten -- 1.4718 20.4065 25.6484 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 0.01 -0.01 -0.01 -0.01 -0.05 0.02 2 6 0.00 -0.03 0.01 0.04 0.02 -0.03 0.03 -0.01 -0.02 3 6 0.06 0.05 -0.06 -0.03 -0.04 0.03 0.04 -0.03 -0.02 4 6 -0.04 0.10 0.00 -0.04 -0.02 0.03 0.03 -0.06 -0.01 5 6 -0.01 -0.03 0.01 -0.03 0.03 0.01 -0.01 0.04 0.00 6 6 -0.01 -0.03 0.01 -0.01 -0.04 0.01 -0.01 0.02 0.00 7 1 -0.01 0.08 -0.01 -0.03 0.14 -0.03 -0.12 0.58 -0.16 8 1 -0.03 0.08 0.00 -0.03 0.19 -0.03 -0.07 0.20 -0.01 9 1 -0.54 0.19 0.31 0.08 0.00 -0.05 -0.20 0.07 0.11 10 6 -0.01 -0.03 0.02 0.00 0.00 -0.01 0.02 -0.02 0.00 11 6 -0.01 -0.03 0.01 -0.02 0.00 0.01 0.02 0.01 -0.01 12 1 0.57 -0.27 -0.30 0.07 -0.03 -0.04 -0.08 0.06 0.04 13 1 0.05 0.04 -0.04 0.14 0.15 -0.13 0.05 0.10 -0.06 14 1 0.09 0.11 -0.05 0.30 0.44 -0.26 -0.13 -0.20 0.10 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.10 -0.05 -0.03 -0.18 0.08 0.12 -0.47 0.22 0.32 18 1 -0.07 0.00 0.02 0.52 -0.24 -0.34 -0.14 0.08 0.10 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1359.2619 1382.5852 1446.7288 Red. masses -- 1.8924 1.9372 6.5341 Frc consts -- 2.0600 2.1817 8.0577 IR Inten -- 5.7098 10.9758 22.7818 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.00 0.04 0.13 -0.06 -0.06 -0.16 0.08 2 6 -0.09 -0.04 0.07 -0.05 0.03 0.03 0.20 0.03 -0.15 3 6 0.08 0.04 -0.07 -0.06 -0.06 0.05 -0.23 -0.24 0.22 4 6 -0.04 0.09 0.01 -0.04 0.09 -0.01 -0.11 0.36 -0.02 5 6 0.08 -0.10 -0.02 -0.05 0.02 0.03 0.16 -0.18 -0.06 6 6 0.04 0.06 -0.04 -0.01 -0.13 0.04 0.00 0.18 -0.05 7 1 -0.06 0.42 -0.13 0.00 0.18 -0.07 0.02 -0.11 0.01 8 1 0.08 -0.42 0.06 0.09 -0.17 -0.01 -0.15 0.39 -0.01 9 1 0.13 -0.11 -0.05 0.46 -0.17 -0.25 -0.01 0.05 0.00 10 6 0.04 -0.07 0.00 0.06 -0.06 -0.02 0.05 0.00 -0.03 11 6 -0.06 -0.03 0.04 0.07 0.00 -0.05 0.05 -0.03 -0.03 12 1 -0.20 0.04 0.12 0.42 -0.20 -0.22 -0.05 -0.02 0.04 13 1 -0.25 -0.31 0.25 0.13 0.06 -0.10 -0.26 -0.20 0.23 14 1 0.15 0.24 -0.11 -0.04 -0.16 0.09 0.06 0.04 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 1 -0.24 0.08 0.20 -0.26 0.08 0.18 -0.22 0.05 0.11 18 1 0.14 -0.11 -0.10 -0.23 0.15 0.15 -0.23 0.12 0.10 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1575.2541 1650.1306 1661.8577 Red. masses -- 8.4147 9.6651 9.8385 Frc consts -- 12.3025 15.5057 16.0091 IR Inten -- 116.1765 76.1407 9.7608 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.08 0.02 0.04 -0.02 -0.02 -0.21 0.40 0.03 2 6 0.14 -0.11 -0.05 0.04 0.00 -0.02 0.24 -0.29 -0.08 3 6 -0.21 0.38 0.00 -0.35 0.30 0.11 0.15 -0.17 -0.03 4 6 -0.34 -0.20 0.24 0.43 0.04 -0.24 0.08 0.02 -0.04 5 6 0.16 0.00 -0.10 0.06 0.05 -0.06 0.31 0.07 -0.22 6 6 -0.09 -0.02 0.06 -0.14 -0.04 0.10 -0.31 -0.18 0.25 7 1 0.21 0.06 0.01 0.18 0.04 -0.10 -0.11 -0.02 0.07 8 1 -0.07 0.08 0.01 0.00 0.11 -0.04 -0.17 0.10 0.09 9 1 -0.19 0.03 0.11 -0.07 0.03 0.03 0.03 -0.19 0.05 10 6 0.13 -0.25 -0.05 0.23 -0.27 -0.06 -0.14 0.16 0.04 11 6 0.21 0.10 -0.21 -0.32 -0.07 0.20 -0.08 -0.01 0.05 12 1 -0.21 0.13 0.09 0.11 0.01 -0.06 0.05 0.15 -0.07 13 1 -0.08 -0.02 0.05 -0.01 0.10 -0.02 -0.18 0.03 0.11 14 1 0.16 -0.15 0.15 -0.15 0.15 0.03 -0.05 0.04 0.02 15 16 0.00 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 16 8 0.04 0.06 0.01 0.01 0.01 0.00 0.00 0.00 0.00 17 1 0.08 -0.16 0.05 -0.07 -0.14 0.12 0.01 0.08 -0.06 18 1 0.13 0.13 0.02 0.01 -0.19 0.00 0.00 -0.04 0.00 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1735.5506 2708.0646 2717.0956 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0523 4.7360 4.7625 IR Inten -- 37.1628 39.7842 50.7768 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 -0.32 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.32 0.29 0.13 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.09 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.09 0.03 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 0.37 0.01 -0.24 0.00 0.00 0.00 0.00 0.01 0.00 6 6 -0.34 -0.07 0.24 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.01 -0.02 -0.56 0.06 0.56 -0.01 0.00 0.01 8 1 0.08 0.22 -0.12 -0.01 0.00 0.01 0.00 0.00 0.00 9 1 0.10 0.13 -0.10 0.01 0.05 -0.02 0.00 -0.01 0.00 10 6 -0.01 0.02 0.00 0.05 0.04 -0.07 0.00 0.00 0.00 11 6 0.02 0.01 -0.02 0.00 0.00 0.00 0.02 -0.08 -0.02 12 1 -0.04 0.18 -0.03 0.00 0.01 0.00 -0.01 -0.06 0.02 13 1 0.02 0.26 -0.08 0.00 0.00 0.00 -0.01 0.02 0.00 14 1 0.01 0.01 0.01 0.00 -0.01 0.00 -0.44 0.52 0.42 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 0.02 -0.01 -0.01 -0.53 0.29 0.00 0.00 0.00 18 1 0.00 0.02 0.00 0.00 -0.01 0.00 0.16 0.53 -0.20 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2744.2746 2747.3625 2756.1452 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7484 4.7575 4.7992 IR Inten -- 59.8585 53.2107 80.6126 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.01 -0.01 0.00 -0.03 0.00 0.02 2 6 0.00 -0.04 0.01 -0.01 -0.05 0.02 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 -0.01 -0.03 0.01 0.01 0.02 -0.01 -0.01 -0.05 0.02 6 6 -0.03 0.03 0.01 0.03 -0.03 -0.01 0.02 -0.03 0.00 7 1 0.03 0.00 -0.03 0.04 0.00 -0.04 0.04 0.00 -0.04 8 1 -0.30 -0.04 0.21 -0.12 -0.02 0.08 0.38 0.05 -0.27 9 1 0.09 0.55 -0.22 0.11 0.65 -0.26 0.02 0.13 -0.05 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 12 1 0.08 0.37 -0.15 -0.07 -0.32 0.13 0.15 0.69 -0.28 13 1 0.37 -0.41 -0.13 -0.38 0.43 0.13 -0.25 0.28 0.09 14 1 -0.02 0.02 0.02 0.02 -0.02 -0.02 -0.06 0.08 0.06 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 18 1 0.01 0.03 -0.01 0.00 0.00 0.00 -0.02 -0.08 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2761.7802 2765.5194 2775.9027 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7550 4.8365 4.7822 IR Inten -- 212.3050 203.1387 125.3967 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 -0.05 0.00 0.03 -0.01 0.00 0.01 2 6 0.00 0.01 0.00 -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 0.01 0.01 0.02 -0.01 0.00 0.01 0.00 6 6 0.01 -0.01 0.00 -0.02 0.02 0.01 -0.01 0.01 0.00 7 1 -0.38 0.01 0.40 -0.15 0.00 0.15 -0.09 0.00 0.10 8 1 -0.23 -0.03 0.16 0.59 0.08 -0.41 0.10 0.01 -0.07 9 1 -0.01 -0.07 0.03 0.05 0.29 -0.12 0.01 0.08 -0.03 10 6 0.03 -0.05 0.00 0.01 -0.02 0.00 0.01 -0.01 0.00 11 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.04 0.02 -0.04 12 1 0.04 0.17 -0.07 -0.05 -0.22 0.09 -0.03 -0.15 0.06 13 1 -0.14 0.16 0.05 0.21 -0.23 -0.07 0.08 -0.09 -0.03 14 1 0.03 -0.04 -0.03 0.10 -0.13 -0.09 -0.29 0.39 0.27 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.04 0.61 -0.36 0.02 0.24 -0.14 0.01 0.15 -0.09 18 1 0.02 0.08 -0.03 0.05 0.21 -0.07 -0.17 -0.70 0.23 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.836252226.024722619.86829 X 0.99948 -0.01443 -0.02897 Y 0.01347 0.99936 -0.03328 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): 1.65750 0.81075 0.68887 1 imaginary frequencies ignored. Zero-point vibrational energy 346558.8 (Joules/Mol) 82.82955 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.32 121.03 165.65 254.33 322.30 (Kelvin) 349.18 424.71 438.41 501.83 604.74 625.48 644.64 705.14 802.87 1011.25 1023.10 1075.92 1169.15 1182.56 1228.71 1286.40 1292.41 1365.03 1379.78 1384.17 1417.59 1492.68 1517.59 1591.57 1679.36 1706.05 1718.63 1831.24 1880.98 1903.16 1955.67 1989.23 2081.52 2266.44 2374.17 2391.04 2497.07 3896.30 3909.29 3948.39 3952.84 3965.47 3973.58 3978.96 3993.90 Zero-point correction= 0.131997 (Hartree/Particle) Thermal correction to Energy= 0.142192 Thermal correction to Enthalpy= 0.143136 Thermal correction to Gibbs Free Energy= 0.095967 Sum of electronic and zero-point Energies= 0.126589 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137727 Sum of electronic and thermal Free Energies= 0.090559 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.227 38.187 99.274 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.226 27.779 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 0.721446D-44 -44.141796 -101.640242 Total V=0 0.373779D+17 16.572614 38.159855 Vib (Bot) 0.934237D-58 -58.029543 -133.617961 Vib (Bot) 1 0.325206D+01 0.512158 1.179288 Vib (Bot) 2 0.244654D+01 0.388551 0.894673 Vib (Bot) 3 0.177694D+01 0.249672 0.574892 Vib (Bot) 4 0.113751D+01 0.055955 0.128841 Vib (Bot) 5 0.881527D+00 -0.054764 -0.126100 Vib (Bot) 6 0.806951D+00 -0.093153 -0.214492 Vib (Bot) 7 0.645992D+00 -0.189773 -0.436968 Vib (Bot) 8 0.622456D+00 -0.205891 -0.474082 Vib (Bot) 9 0.529389D+00 -0.276225 -0.636031 Vib (Bot) 10 0.417655D+00 -0.379183 -0.873101 Vib (Bot) 11 0.399316D+00 -0.398683 -0.918002 Vib (Bot) 12 0.383350D+00 -0.416404 -0.958806 Vib (Bot) 13 0.338285D+00 -0.470717 -1.083866 Vib (Bot) 14 0.279057D+00 -0.554308 -1.276341 Vib (V=0) 0.484025D+03 2.684868 6.182137 Vib (V=0) 1 0.379027D+01 0.578670 1.332437 Vib (V=0) 2 0.299711D+01 0.476702 1.097647 Vib (V=0) 3 0.234594D+01 0.370318 0.852688 Vib (V=0) 4 0.174255D+01 0.241185 0.555349 Vib (V=0) 5 0.151345D+01 0.179969 0.414395 Vib (V=0) 6 0.144930D+01 0.161158 0.371081 Vib (V=0) 7 0.131689D+01 0.119549 0.275271 Vib (V=0) 8 0.129841D+01 0.113410 0.261137 Vib (V=0) 9 0.122818D+01 0.089264 0.205537 Vib (V=0) 10 0.115149D+01 0.061259 0.141054 Vib (V=0) 11 0.113989D+01 0.056861 0.130928 Vib (V=0) 12 0.113005D+01 0.053096 0.122258 Vib (V=0) 13 0.110369D+01 0.042846 0.098656 Vib (V=0) 14 0.107260D+01 0.030438 0.070087 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902054D+06 5.955232 13.712429 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000165 0.000000644 -0.000000126 2 6 0.000000561 -0.000000142 -0.000000633 3 6 -0.000001377 0.000001680 0.000001546 4 6 -0.000001602 -0.000000796 0.000001312 5 6 0.000000417 -0.000000278 -0.000000477 6 6 -0.000000365 -0.000000417 0.000000323 7 1 -0.000000435 -0.000000564 -0.000001156 8 1 0.000000013 0.000000000 0.000000009 9 1 0.000000009 0.000000013 0.000000017 10 6 0.000003243 0.000000143 -0.000000025 11 6 0.000002249 0.000000002 0.000000566 12 1 0.000000011 0.000000000 0.000000017 13 1 0.000000021 0.000000001 0.000000019 14 1 -0.000000106 0.000000014 -0.000000218 15 16 -0.000000089 0.000000852 -0.000001948 16 8 -0.000002499 -0.000001103 0.000000852 17 1 0.000000106 -0.000000235 -0.000000096 18 1 0.000000036 0.000000056 -0.000000067 19 8 -0.000000028 0.000000130 0.000000086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003243 RMS 0.000000886 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004328 RMS 0.000000904 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 --- -0.03909 0.00558 0.00702 0.00854 0.01075 Eigenvalues --- 0.01451 0.01751 0.01964 0.02274 0.02311 Eigenvalues --- 0.02664 0.02763 0.02888 0.03060 0.03299 Eigenvalues --- 0.03445 0.06439 0.07425 0.08136 0.08681 Eigenvalues --- 0.09753 0.10323 0.10870 0.10939 0.11148 Eigenvalues --- 0.11329 0.13954 0.14789 0.14969 0.16478 Eigenvalues --- 0.19683 0.24028 0.26150 0.26251 0.26429 Eigenvalues --- 0.26930 0.27280 0.27437 0.28033 0.28419 Eigenvalues --- 0.31185 0.40347 0.41842 0.44153 0.46895 Eigenvalues --- 0.49350 0.60786 0.64173 0.67701 0.70873 Eigenvalues --- 0.89972 Eigenvectors required to have negative eigenvalues: R15 D27 D20 D17 D29 1 0.70902 0.30532 -0.29620 -0.25694 0.23904 R14 R19 A27 R9 D30 1 0.17504 -0.14833 0.13239 -0.12581 -0.11687 Angle between quadratic step and forces= 88.79 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002838 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 2.55789 0.00000 0.00000 0.00000 0.00000 2.55789 R2 2.73753 0.00000 0.00000 0.00000 0.00000 2.73753 R3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R4 2.75835 0.00000 0.00000 0.00000 0.00000 2.75835 R5 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R6 2.75964 0.00000 0.00000 -0.00001 -0.00001 2.75963 R7 2.58598 0.00000 0.00000 0.00001 0.00001 2.58598 R8 2.76011 0.00000 0.00000 0.00000 0.00000 2.76011 R9 2.59701 0.00000 0.00000 0.00000 0.00000 2.59701 R10 2.55873 0.00000 0.00000 0.00000 0.00000 2.55873 R11 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R12 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R14 4.08162 0.00000 0.00000 -0.00010 -0.00010 4.08153 R15 3.97420 0.00000 0.00000 -0.00007 -0.00007 3.97413 R16 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R17 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R18 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R19 2.74354 0.00000 0.00000 0.00001 0.00001 2.74355 R20 2.69451 0.00000 0.00000 0.00000 0.00000 2.69451 A1 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A2 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A3 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A4 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A5 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A6 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A7 2.06087 0.00000 0.00000 0.00000 0.00000 2.06087 A8 2.10318 0.00000 0.00000 -0.00001 -0.00001 2.10318 A9 2.11244 0.00000 0.00000 0.00000 0.00000 2.11244 A10 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A11 2.12208 0.00000 0.00000 0.00000 0.00000 2.12208 A12 2.10224 0.00000 0.00000 0.00000 0.00000 2.10224 A13 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A14 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A15 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A16 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A17 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A18 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A19 2.16416 0.00000 0.00000 0.00000 0.00000 2.16416 A20 1.70425 0.00000 0.00000 0.00003 0.00003 1.70428 A21 2.13293 0.00000 0.00000 0.00000 0.00000 2.13293 A22 1.97859 0.00000 0.00000 0.00000 0.00000 1.97860 A23 1.74819 0.00000 0.00000 -0.00001 -0.00001 1.74819 A24 2.14319 0.00000 0.00000 0.00000 0.00000 2.14319 A25 2.11786 0.00000 0.00000 0.00000 0.00000 2.11786 A26 1.96300 0.00000 0.00000 0.00000 0.00000 1.96300 A27 2.27716 0.00000 0.00000 -0.00001 -0.00001 2.27715 A28 1.98694 0.00000 0.00000 0.00004 0.00004 1.98698 A29 2.11817 0.00000 0.00000 0.00001 0.00001 2.11817 D1 0.02335 0.00000 0.00000 0.00000 0.00000 0.02336 D2 -3.12942 0.00000 0.00000 0.00000 0.00000 -3.12942 D3 -3.12592 0.00000 0.00000 0.00000 0.00000 -3.12592 D4 0.00449 0.00000 0.00000 0.00000 0.00000 0.00449 D5 0.00155 0.00000 0.00000 0.00000 0.00000 0.00155 D6 3.13794 0.00000 0.00000 0.00000 0.00000 3.13795 D7 -3.13267 0.00000 0.00000 0.00000 0.00000 -3.13267 D8 0.00373 0.00000 0.00000 0.00000 0.00000 0.00373 D9 -0.03412 0.00000 0.00000 -0.00001 -0.00001 -0.03413 D10 -3.05285 0.00000 0.00000 0.00001 0.00001 -3.05284 D11 3.11818 0.00000 0.00000 0.00000 0.00000 3.11818 D12 0.09945 0.00000 0.00000 0.00001 0.00001 0.09946 D13 0.02041 0.00000 0.00000 0.00001 0.00001 0.02041 D14 -2.99651 0.00000 0.00000 0.00002 0.00002 -2.99649 D15 3.03845 0.00000 0.00000 -0.00001 -0.00001 3.03844 D16 0.02153 0.00000 0.00000 0.00001 0.00001 0.02154 D17 -2.89226 0.00000 0.00000 0.00002 0.00002 -2.89224 D18 1.97941 0.00000 0.00000 0.00002 0.00002 1.97943 D19 0.10916 0.00000 0.00000 0.00001 0.00001 0.10917 D20 0.37586 0.00000 0.00000 0.00004 0.00004 0.37590 D21 -1.03565 0.00000 0.00000 0.00004 0.00004 -1.03562 D22 -2.90590 0.00000 0.00000 0.00002 0.00002 -2.90588 D23 0.00306 0.00000 0.00000 0.00000 0.00000 0.00306 D24 -3.13999 0.00000 0.00000 0.00000 0.00000 -3.14000 D25 3.02147 0.00000 0.00000 -0.00002 -0.00002 3.02145 D26 -0.12159 0.00000 0.00000 -0.00002 -0.00002 -0.12161 D27 -0.47116 0.00000 0.00000 -0.00004 -0.00004 -0.47120 D28 3.06053 0.00000 0.00000 0.00000 0.00000 3.06052 D29 2.79865 0.00000 0.00000 -0.00002 -0.00002 2.79862 D30 0.04715 0.00000 0.00000 0.00001 0.00001 0.04716 D31 -0.01472 0.00000 0.00000 0.00000 0.00000 -0.01472 D32 3.13227 0.00000 0.00000 0.00000 0.00000 3.13227 D33 3.12840 0.00000 0.00000 0.00000 0.00000 3.12840 D34 -0.00779 0.00000 0.00000 0.00000 0.00000 -0.00780 D35 0.69738 0.00000 0.00000 -0.00010 -0.00010 0.69728 D36 2.87518 0.00000 0.00000 -0.00009 -0.00009 2.87509 D37 -2.34457 0.00000 0.00000 0.00006 0.00006 -2.34451 D38 -1.78163 0.00000 0.00000 0.00009 0.00009 -1.78155 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000137 0.001800 YES RMS Displacement 0.000028 0.001200 YES Predicted change in Energy=-2.052747D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3536 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4597 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0904 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3684 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4606 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3743 -DE/DX = 0.0 ! ! R10 R(5,6) 1.354 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0896 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0901 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0845 -DE/DX = 0.0 ! ! R14 R(7,16) 2.1599 -DE/DX = 0.0 ! ! R15 R(10,16) 2.1031 -DE/DX = 0.0 ! ! R16 R(10,17) 1.0833 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0837 -DE/DX = 0.0 ! ! R18 R(11,18) 1.0827 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4518 -DE/DX = 0.0 ! ! R20 R(15,19) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2222 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8865 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.8899 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.683 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.35 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.964 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.0789 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.5034 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.0337 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5737 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.5862 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4498 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6003 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.0387 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3609 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8151 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.6621 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.5221 -DE/DX = 0.0 ! ! A19 A(3,10,7) 123.9971 -DE/DX = 0.0 ! ! A20 A(3,10,16) 97.6462 -DE/DX = 0.0 ! ! A21 A(3,10,17) 122.2078 -DE/DX = 0.0 ! ! A22 A(7,10,17) 113.365 -DE/DX = 0.0 ! ! A23 A(16,10,17) 100.1641 -DE/DX = 0.0 ! ! A24 A(4,11,14) 122.7958 -DE/DX = 0.0 ! ! A25 A(4,11,18) 121.3447 -DE/DX = 0.0 ! ! A26 A(14,11,18) 112.4719 -DE/DX = 0.0 ! ! A27 A(16,15,19) 130.4717 -DE/DX = 0.0 ! ! A28 A(7,16,15) 113.8431 -DE/DX = 0.0 ! ! A29 A(10,16,15) 121.3619 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.3381 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.3024 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.102 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.2575 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0886 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.791 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.4886 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2138 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.9551 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -174.9153 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 178.6586 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 5.6983 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.1692 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -171.6874 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 174.0903 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 1.2338 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -165.7144 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) 113.4117 -DE/DX = 0.0 ! ! D19 D(2,3,10,17) 6.2543 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) 21.5355 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) -59.3384 -DE/DX = 0.0 ! ! D22 D(4,3,10,17) -166.4959 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.1756 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.9084 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 173.1173 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -6.9667 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -26.9955 -DE/DX = 0.0 ! ! D28 D(3,4,11,18) 175.3553 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) 160.3507 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) 2.7015 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -0.8434 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 179.4658 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.2442 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.4466 -DE/DX = 0.0 ! ! D35 D(3,10,16,15) 39.9567 -DE/DX = 0.0 ! ! D36 D(17,10,16,15) 164.7359 -DE/DX = 0.0 ! ! D37 D(19,15,16,7) -134.334 -DE/DX = 0.0 ! ! D38 D(19,15,16,10) -102.0801 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-266|Freq|RPM6|ZDO|C8H8O2S1|XLT15|06-Feb-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,2.7813905045,0.1168126761,-0.7724320389|C,1.9 504804734,1.152892513,-0.5110868604|C,0.7770062459,0.9979170475,0.3430 439958|C,0.4901759115,-0.328263428,0.8830064431|C,1.4159399903,-1.4081 239293,0.5510739673|C,2.5048027215,-1.1956672236,-0.2252107731|H,-0.85 90869285,2.0673976755,1.285358551|H,3.6646969338,0.2319819117,-1.39681 44519|H,2.1348609431,2.1456720624,-0.9225517157|C,-0.1033808557,2.0324 480013,0.5082423619|C,-0.6797357335,-0.5951255396,1.5528765929|H,1.192 7790183,-2.3942529345,0.9572488201|H,3.199587755,-2.000696817,-0.46509 99174|H,-1.2371411653,0.165646849,2.0867117328|S,-2.0663042913,-0.2542 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HORACE WALPOLE Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 16:53:12 2018.