Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13036. 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 29-Nov-2017 ****************************************** %chk=H:\Yr3\Comp Labs\Transition Structures\Exercise 3\da_ts_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine gfprint pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.01456 1.78067 0.86333 C -0.89377 0.82396 0.51408 C -0.58853 -0.60107 0.66484 C 0.61169 -1.03192 1.15353 H -2.33493 2.25735 -0.28223 H 0.85076 1.61168 1.53134 C -2.13393 1.19169 -0.16623 C -1.56122 -1.55844 0.1353 H 1.24121 -0.43406 1.80288 C -2.70452 -1.15263 -0.46267 C -3.00016 0.25828 -0.622 H -1.33031 -2.61554 0.26117 H -3.43561 -1.86686 -0.84165 H -3.93077 0.52938 -1.1156 O 1.48464 1.19414 -0.53933 H -0.10281 2.82051 0.58278 H 0.87593 -2.08064 1.19127 S 1.98979 -0.1589 -0.60677 O 3.24849 -0.68697 -0.19852 Add virtual bond connecting atoms O15 and C1 Dist= 4.00D+00. Add virtual bond connecting atoms O15 and H6 Dist= 4.17D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3647 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0835 calculate D2E/DX2 analytically ! ! R3 R(1,15) 2.1149 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.0834 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4651 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4615 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3656 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4639 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0841 calculate D2E/DX2 analytically ! ! R10 R(4,17) 1.0822 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,15) 2.2054 calculate D2E/DX2 analytically ! ! R13 R(7,11) 1.3525 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.3526 calculate D2E/DX2 analytically ! ! R15 R(8,12) 1.0893 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.4503 calculate D2E/DX2 analytically ! ! R17 R(10,13) 1.0901 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.0877 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.4458 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.4247 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 124.2016 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 95.6533 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 122.3096 calculate D2E/DX2 analytically ! ! A4 A(6,1,16) 113.1382 calculate D2E/DX2 analytically ! ! A5 A(15,1,16) 99.7729 calculate D2E/DX2 analytically ! ! A6 A(1,2,3) 121.1223 calculate D2E/DX2 analytically ! ! A7 A(1,2,7) 120.4991 calculate D2E/DX2 analytically ! ! A8 A(3,2,7) 117.9952 calculate D2E/DX2 analytically ! ! A9 A(2,3,4) 121.7881 calculate D2E/DX2 analytically ! ! A10 A(2,3,8) 117.4145 calculate D2E/DX2 analytically ! ! A11 A(4,3,8) 120.469 calculate D2E/DX2 analytically ! ! A12 A(3,4,9) 123.413 calculate D2E/DX2 analytically ! ! A13 A(3,4,17) 122.197 calculate D2E/DX2 analytically ! ! A14 A(9,4,17) 111.8231 calculate D2E/DX2 analytically ! ! A15 A(2,7,5) 116.8548 calculate D2E/DX2 analytically ! ! A16 A(2,7,11) 121.7806 calculate D2E/DX2 analytically ! ! A17 A(5,7,11) 121.3622 calculate D2E/DX2 analytically ! ! A18 A(3,8,10) 121.692 calculate D2E/DX2 analytically ! ! A19 A(3,8,12) 116.871 calculate D2E/DX2 analytically ! ! A20 A(10,8,12) 121.428 calculate D2E/DX2 analytically ! ! A21 A(8,10,11) 120.8475 calculate D2E/DX2 analytically ! ! A22 A(8,10,13) 121.604 calculate D2E/DX2 analytically ! ! A23 A(11,10,13) 117.5485 calculate D2E/DX2 analytically ! ! A24 A(7,11,10) 120.2512 calculate D2E/DX2 analytically ! ! A25 A(7,11,14) 121.9279 calculate D2E/DX2 analytically ! ! A26 A(10,11,14) 117.8209 calculate D2E/DX2 analytically ! ! A27 A(1,15,18) 122.2311 calculate D2E/DX2 analytically ! ! A28 A(6,15,18) 108.7467 calculate D2E/DX2 analytically ! ! A29 A(15,18,19) 129.9531 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -19.7315 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 167.5189 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) 62.206 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,7) -110.5436 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,3) 167.5386 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,7) -5.211 calculate D2E/DX2 analytically ! ! D7 D(2,1,15,18) -54.5704 calculate D2E/DX2 analytically ! ! D8 D(16,1,15,18) -178.7691 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.2375 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,8) -173.683 calculate D2E/DX2 analytically ! ! D11 D(7,2,3,4) 172.6883 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,8) -0.7572 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,5) -6.0843 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,11) 174.468 calculate D2E/DX2 analytically ! ! D15 D(3,2,7,5) -179.0561 calculate D2E/DX2 analytically ! ! D16 D(3,2,7,11) 1.4963 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,9) 24.8458 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,17) -174.8204 calculate D2E/DX2 analytically ! ! D19 D(8,3,4,9) -161.9058 calculate D2E/DX2 analytically ! ! D20 D(8,3,4,17) -1.572 calculate D2E/DX2 analytically ! ! D21 D(2,3,8,10) -0.4735 calculate D2E/DX2 analytically ! ! D22 D(2,3,8,12) -179.3949 calculate D2E/DX2 analytically ! ! D23 D(4,3,8,10) -174.0099 calculate D2E/DX2 analytically ! ! D24 D(4,3,8,12) 7.0687 calculate D2E/DX2 analytically ! ! D25 D(2,7,11,10) -0.9812 calculate D2E/DX2 analytically ! ! D26 D(2,7,11,14) 179.0823 calculate D2E/DX2 analytically ! ! D27 D(5,7,11,10) 179.5959 calculate D2E/DX2 analytically ! ! D28 D(5,7,11,14) -0.3406 calculate D2E/DX2 analytically ! ! D29 D(3,8,10,11) 1.0409 calculate D2E/DX2 analytically ! ! D30 D(3,8,10,13) -178.9665 calculate D2E/DX2 analytically ! ! D31 D(12,8,10,11) 179.9134 calculate D2E/DX2 analytically ! ! D32 D(12,8,10,13) -0.094 calculate D2E/DX2 analytically ! ! D33 D(8,10,11,7) -0.3133 calculate D2E/DX2 analytically ! ! D34 D(8,10,11,14) 179.6257 calculate D2E/DX2 analytically ! ! D35 D(13,10,11,7) 179.6938 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,14) -0.3672 calculate D2E/DX2 analytically ! ! D37 D(1,15,18,19) -106.5191 calculate D2E/DX2 analytically ! ! D38 D(6,15,18,19) -77.9682 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 0.014560 1.780674 0.863327 2 6 0 -0.893770 0.823959 0.514083 3 6 0 -0.588530 -0.601072 0.664842 4 6 0 0.611685 -1.031921 1.153533 5 1 0 -2.334928 2.257350 -0.282225 6 1 0 0.850755 1.611681 1.531338 7 6 0 -2.133929 1.191686 -0.166231 8 6 0 -1.561215 -1.558438 0.135298 9 1 0 1.241205 -0.434058 1.802875 10 6 0 -2.704523 -1.152628 -0.462665 11 6 0 -3.000158 0.258279 -0.622003 12 1 0 -1.330306 -2.615537 0.261173 13 1 0 -3.435608 -1.866855 -0.841649 14 1 0 -3.930768 0.529379 -1.115597 15 8 0 1.484644 1.194142 -0.539332 16 1 0 -0.102806 2.820507 0.582777 17 1 0 0.875934 -2.080640 1.191270 18 16 0 1.989794 -0.158901 -0.606766 19 8 0 3.248491 -0.686971 -0.198517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364675 0.000000 3 C 2.464919 1.465132 0.000000 4 C 2.889891 2.473779 1.365638 0.000000 5 H 2.656991 2.183037 3.481008 4.643623 0.000000 6 H 1.083522 2.167644 2.778243 2.681142 3.722160 7 C 2.454160 1.461521 2.508570 3.771552 1.090640 8 C 3.763345 2.502954 1.463927 2.456729 3.915762 9 H 2.700453 2.793154 2.161236 1.084150 4.937615 10 C 4.213778 2.853026 2.460267 3.691057 3.434692 11 C 3.689501 2.459178 2.865380 4.226411 2.134072 12 H 4.636586 3.476300 2.184319 2.659977 5.004955 13 H 5.302365 3.942008 3.460863 4.588948 4.305057 14 H 4.587755 3.459189 3.952017 5.312296 2.495415 15 O 2.114857 2.627465 2.995143 2.929711 3.973115 16 H 1.083391 2.148615 3.456858 3.959477 2.459216 17 H 3.969793 3.468015 2.147301 1.082157 5.594549 18 S 3.134434 3.246114 2.908652 2.400000 4.964556 19 O 4.204176 4.466434 3.933891 2.983249 6.312733 6 7 8 9 10 6 H 0.000000 7 C 3.459259 0.000000 8 C 4.220922 2.825262 0.000000 9 H 2.100293 4.232251 3.449435 0.000000 10 C 4.925186 2.430897 1.352551 4.606277 0.000000 11 C 4.614987 1.352527 2.438139 4.934422 1.450327 12 H 4.923385 3.914515 1.089322 3.707879 2.133663 13 H 6.008676 3.391936 2.136094 5.560485 1.090062 14 H 5.571410 2.137423 3.396837 6.016228 2.181546 15 O 2.205409 3.637758 4.160418 2.862906 4.802325 16 H 1.808399 2.709157 4.637063 3.726553 4.862888 17 H 3.708034 4.648677 2.706929 1.794078 4.051713 18 S 3.000643 4.361565 3.888319 2.538201 4.800507 19 O 3.745042 5.700951 4.899404 2.845827 5.977038 11 12 13 14 15 11 C 0.000000 12 H 3.439073 0.000000 13 H 2.180380 2.491794 0.000000 14 H 1.087734 4.306785 2.462147 0.000000 15 O 4.582153 4.803999 5.802584 5.486409 0.000000 16 H 4.051068 5.582182 5.925194 4.773577 2.534598 17 H 4.876740 2.453302 4.771568 5.936179 3.753626 18 S 5.007384 4.220360 5.692738 5.982114 1.445839 19 O 6.333913 4.989596 6.817839 7.339094 2.601134 16 17 18 19 16 H 0.000000 17 H 5.034823 0.000000 18 S 3.830256 2.857744 0.000000 19 O 4.913656 3.082669 1.424726 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014560 1.780674 0.863327 2 6 0 -0.893770 0.823959 0.514083 3 6 0 -0.588530 -0.601072 0.664842 4 6 0 0.611685 -1.031921 1.153533 5 1 0 -2.334928 2.257350 -0.282225 6 1 0 0.850755 1.611681 1.531338 7 6 0 -2.133929 1.191686 -0.166231 8 6 0 -1.561215 -1.558438 0.135298 9 1 0 1.241205 -0.434058 1.802875 10 6 0 -2.704523 -1.152628 -0.462665 11 6 0 -3.000158 0.258279 -0.622003 12 1 0 -1.330306 -2.615537 0.261173 13 1 0 -3.435608 -1.866855 -0.841649 14 1 0 -3.930768 0.529379 -1.115597 15 8 0 1.484644 1.194142 -0.539332 16 1 0 -0.102806 2.820507 0.582777 17 1 0 0.875934 -2.080640 1.191270 18 16 0 1.989794 -0.158901 -0.606766 19 8 0 3.248491 -0.686971 -0.198517 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9752513 0.6888569 0.5913462 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.027515080509 3.364985910484 1.631451206591 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.688980009007 1.557056716845 0.971475693037 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 -1.112160229467 -1.135861652278 1.256368915105 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.155917353009 -1.950048456629 2.179861068711 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 H5 Shell 5 S 6 bf 17 - 17 -4.412373716642 4.265773375998 -0.533328344389 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 H6 Shell 6 S 6 bf 18 - 18 1.607694597484 3.045635289928 2.893809050346 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 C7 Shell 7 SP 6 bf 19 - 22 -4.032540822112 2.251960234550 -0.314131451331 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 23 - 26 -2.950268644368 -2.945021047458 0.255675779792 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 27 - 27 2.345537842690 -0.820251221155 3.406939615291 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 -5.110807585757 -2.178151104743 -0.874310527806 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 -5.669476548024 0.488076770960 -1.175415710368 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 -2.513914039850 -4.942648689306 0.493545056769 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 -6.492358128518 -3.527844415890 -1.590486496552 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 -7.428074541694 1.000381672691 -2.108173191204 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 O15 Shell 15 SP 6 bf 39 - 42 2.805571140130 2.256600829928 -1.019190161236 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 43 - 43 -0.194274352432 5.329985522974 1.101288540010 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 44 - 44 1.655275428122 -3.931840198754 2.251173663788 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 S18 Shell 18 SPD 6 bf 45 - 53 3.760166082276 -0.300279965942 -1.146621953281 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 O19 Shell 19 SP 6 bf 54 - 57 6.138758613086 -1.298187843903 -0.375143149257 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 336.7923515569 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.396624484392E-02 A.U. after 22 cycles NFock= 21 Conv=0.68D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.36D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.79D-03 Max=8.10D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=9.24D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.82D-04 Max=4.52D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.13D-05 Max=6.99D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.71D-05 Max=2.62D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.97D-06 Max=9.22D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.99D-06 Max=2.22D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.55D-07 Max=4.92D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.18D-07 Max=1.10D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.61D-08 Max=2.24D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.70D-09 Max=3.87D-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 -- -1.17203 -1.10103 -1.08529 -1.01813 -0.99224 Alpha occ. eigenvalues -- -0.90546 -0.84704 -0.77440 -0.74590 -0.71700 Alpha occ. eigenvalues -- -0.63611 -0.61298 -0.59382 -0.55988 -0.54444 Alpha occ. eigenvalues -- -0.54099 -0.53105 -0.52012 -0.51167 -0.49632 Alpha occ. eigenvalues -- -0.48248 -0.45657 -0.44328 -0.43491 -0.42902 Alpha occ. eigenvalues -- -0.40165 -0.38210 -0.34442 -0.31413 Alpha virt. eigenvalues -- -0.03735 -0.01313 0.02247 0.03161 0.04010 Alpha virt. eigenvalues -- 0.08959 0.10224 0.13868 0.14047 0.15544 Alpha virt. eigenvalues -- 0.16567 0.18134 0.18772 0.19142 0.20439 Alpha virt. eigenvalues -- 0.20745 0.21112 0.21327 0.21375 0.22080 Alpha virt. eigenvalues -- 0.22158 0.22312 0.23453 0.28304 0.29238 Alpha virt. eigenvalues -- 0.29782 0.30388 0.33472 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17203 -1.10103 -1.08529 -1.01813 -0.99224 1 1 C 1S 0.03376 0.19724 -0.03260 -0.34646 0.30318 2 1PX 0.00668 -0.05109 0.04262 0.04578 -0.09106 3 1PY -0.02122 -0.07944 0.01452 0.09026 -0.02084 4 1PZ -0.00332 -0.02857 -0.00001 0.00622 -0.03901 5 2 C 1S 0.04080 0.36739 -0.14874 -0.29246 0.28577 6 1PX 0.01888 -0.00819 0.04880 -0.17051 -0.04760 7 1PY -0.01024 -0.05416 0.03404 -0.02783 0.20441 8 1PZ 0.00209 -0.02058 0.01737 -0.07694 -0.03577 9 3 C 1S 0.05988 0.36845 -0.16054 -0.27737 -0.31427 10 1PX 0.02732 -0.03497 0.04994 -0.15308 -0.04386 11 1PY 0.00686 0.04155 -0.00099 -0.06899 0.19258 12 1PZ -0.00125 -0.03202 0.02104 -0.06761 -0.00896 13 4 C 1S 0.08281 0.17398 -0.05956 -0.30866 -0.30518 14 1PX 0.01401 -0.08886 0.03314 0.07437 0.10230 15 1PY 0.02487 0.04479 0.00077 -0.06496 0.01583 16 1PZ -0.02511 -0.03714 0.01144 0.02297 0.04247 17 5 H 1S 0.00279 0.09138 -0.05534 0.02984 0.17982 18 6 H 1S 0.02762 0.07821 0.00215 -0.15328 0.09172 19 7 C 1S 0.01000 0.29300 -0.18170 0.13251 0.38977 20 1PX 0.00617 0.03408 0.00071 -0.13860 0.02751 21 1PY -0.00400 -0.09452 0.06377 -0.09278 0.00610 22 1PZ 0.00231 0.01732 -0.00194 -0.07136 0.01462 23 8 C 1S 0.01740 0.29418 -0.18775 0.15060 -0.37001 24 1PX 0.00907 -0.00775 0.02367 -0.16274 -0.04249 25 1PY 0.00753 0.10486 -0.05907 0.01397 -0.01300 26 1PZ 0.00298 -0.00518 0.01093 -0.08352 -0.02111 27 9 H 1S 0.05106 0.06360 -0.01667 -0.13960 -0.09272 28 10 C 1S 0.00649 0.27049 -0.19599 0.37577 -0.15512 29 1PX 0.00447 0.07685 -0.04657 0.01525 -0.09517 30 1PY 0.00190 0.05986 -0.04032 0.06305 0.09959 31 1PZ 0.00197 0.03964 -0.02468 0.00810 -0.04954 32 11 C 1S 0.00541 0.26490 -0.19102 0.35999 0.18906 33 1PX 0.00391 0.09315 -0.05766 0.03875 0.05107 34 1PY -0.00063 -0.01707 0.01505 -0.05814 0.13415 35 1PZ 0.00173 0.04893 -0.03106 0.02107 0.02682 36 12 H 1S 0.00674 0.09015 -0.05802 0.03856 -0.17020 37 13 H 1S 0.00111 0.07796 -0.06008 0.14494 -0.06330 38 14 H 1S 0.00083 0.07528 -0.05773 0.13688 0.07588 39 15 O 1S 0.41077 0.24915 0.55970 0.13091 0.02907 40 1PX 0.10537 -0.01043 0.04939 0.05955 -0.01639 41 1PY -0.21899 -0.07024 -0.16780 -0.04484 0.01355 42 1PZ 0.01105 0.01220 -0.01350 -0.04426 0.01424 43 16 H 1S 0.00773 0.06563 -0.01146 -0.12046 0.14157 44 17 H 1S 0.03032 0.05269 -0.02748 -0.10388 -0.13727 45 18 S 1S 0.62581 -0.02444 0.03940 0.03122 -0.00722 46 1PX 0.15450 -0.18684 -0.26341 0.01260 0.03539 47 1PY 0.12425 0.14277 0.31404 0.07968 0.01629 48 1PZ 0.11177 -0.01380 -0.05168 -0.04389 -0.01408 49 1D 0 -0.05728 0.00188 -0.01045 -0.01037 -0.00303 50 1D+1 0.02719 -0.01827 -0.02399 0.00315 0.00414 51 1D-1 -0.01010 0.00889 0.01425 0.00022 0.00182 52 1D+2 0.00085 -0.03359 -0.06905 -0.01591 0.00278 53 1D-2 -0.07844 0.00622 -0.00502 -0.00924 -0.00586 54 19 O 1S 0.47286 -0.30252 -0.47034 -0.02668 0.04539 55 1PX -0.23122 0.08858 0.12886 0.00899 -0.00312 56 1PY 0.12542 -0.03142 -0.02853 0.01123 0.00920 57 1PZ -0.06313 0.03606 0.04474 -0.00973 -0.00825 6 7 8 9 10 O O O O O Eigenvalues -- -0.90546 -0.84704 -0.77440 -0.74590 -0.71700 1 1 C 1S 0.37406 0.26660 -0.15621 0.11399 0.21483 2 1PX -0.01953 0.09782 -0.02873 0.13656 0.11791 3 1PY -0.00318 0.04004 -0.18343 0.06201 0.09644 4 1PZ -0.00293 0.05386 0.00346 0.02241 0.09447 5 2 C 1S 0.11353 -0.19674 0.22669 -0.13246 -0.16049 6 1PX 0.14086 0.18416 0.10115 0.08683 0.12899 7 1PY 0.13588 0.11546 -0.28346 -0.07655 -0.05669 8 1PZ 0.06392 0.08710 0.06329 0.03895 0.07180 9 3 C 1S -0.15105 -0.16851 0.20483 0.15497 0.13522 10 1PX -0.15096 0.23534 -0.02675 -0.05154 -0.10412 11 1PY 0.04420 -0.02539 0.31605 -0.09283 -0.11442 12 1PZ -0.06580 0.10999 -0.00370 -0.00103 -0.07504 13 4 C 1S -0.33010 0.32084 -0.16946 -0.09964 -0.24002 14 1PX 0.03866 0.09360 -0.08139 -0.15774 -0.12389 15 1PY 0.00045 0.01289 0.15551 -0.00854 0.02551 16 1PZ 0.01271 0.05383 -0.03560 -0.01935 -0.11528 17 5 H 1S -0.12192 -0.07055 -0.24882 -0.04842 -0.06236 18 6 H 1S 0.15733 0.19043 -0.07566 0.11501 0.17286 19 7 C 1S -0.29497 -0.17831 -0.28084 -0.07914 -0.11212 20 1PX 0.14605 -0.15281 0.06918 -0.14649 -0.19671 21 1PY 0.05263 -0.02489 -0.18830 -0.05795 -0.06695 22 1PZ 0.07497 -0.08535 0.04044 -0.08065 -0.10624 23 8 C 1S 0.27067 -0.21003 -0.29354 0.04837 0.12871 24 1PX -0.17516 -0.12151 -0.02341 0.15536 0.19708 25 1PY -0.03415 -0.05262 0.20293 0.04512 0.03854 26 1PZ -0.08955 -0.06827 -0.00909 0.08888 0.09982 27 9 H 1S -0.12989 0.20940 -0.07723 -0.10782 -0.17902 28 10 C 1S 0.30419 0.27001 0.10300 -0.13883 -0.19465 29 1PX 0.08810 -0.18378 -0.14500 0.00172 0.04922 30 1PY -0.16175 0.08391 0.17021 0.11109 0.12991 31 1PZ 0.04674 -0.09850 -0.07508 0.00310 0.02399 32 11 C 1S -0.26090 0.30559 0.09701 0.15965 0.19390 33 1PX -0.03247 -0.12700 -0.05901 -0.05586 -0.07868 34 1PY -0.20753 -0.14268 -0.22815 0.06467 0.10515 35 1PZ -0.01730 -0.06846 -0.02937 -0.03001 -0.04336 36 12 H 1S 0.11256 -0.08201 -0.25439 0.02167 0.06814 37 13 H 1S 0.15299 0.18098 0.05415 -0.10792 -0.16718 38 14 H 1S -0.12572 0.19735 0.04877 0.11882 0.15781 39 15 O 1S 0.04676 -0.03990 -0.03610 0.42217 -0.29191 40 1PX -0.02877 -0.04490 0.00871 -0.08500 0.04890 41 1PY 0.03222 0.01884 -0.03416 0.25022 -0.15494 42 1PZ 0.02838 0.06407 -0.01981 0.03939 0.01390 43 16 H 1S 0.17049 0.13005 -0.17679 0.08044 0.13547 44 17 H 1S -0.14586 0.15479 -0.17928 -0.06706 -0.14996 45 18 S 1S -0.03291 0.01147 0.01001 -0.42204 0.30576 46 1PX 0.03966 -0.04095 0.00379 0.07004 -0.00621 47 1PY 0.01685 -0.04216 0.01432 0.03678 -0.00795 48 1PZ -0.01774 0.06320 -0.02120 0.00222 -0.04233 49 1D 0 -0.00338 0.01046 -0.00340 -0.00897 0.00048 50 1D+1 0.00440 -0.00606 0.00074 0.00584 -0.00157 51 1D-1 0.00349 0.00232 0.00031 0.00285 0.00557 52 1D+2 0.00466 0.00506 0.00157 0.00688 0.00327 53 1D-2 -0.00594 0.00781 -0.00380 -0.00867 0.00261 54 19 O 1S 0.06154 -0.03863 0.00688 0.42102 -0.28742 55 1PX 0.00657 -0.01462 0.00410 0.19901 -0.15265 56 1PY 0.00778 -0.01120 0.00685 -0.06283 0.07208 57 1PZ -0.00915 0.02406 -0.01152 0.04740 -0.07303 11 12 13 14 15 O O O O O Eigenvalues -- -0.63611 -0.61298 -0.59382 -0.55988 -0.54444 1 1 C 1S 0.06099 -0.05855 -0.02557 0.05330 -0.03225 2 1PX 0.23319 0.17848 -0.20598 -0.08436 0.11800 3 1PY 0.11652 -0.26457 -0.28050 0.01347 0.02155 4 1PZ 0.10224 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1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-1 0.05001 52 1D+2 0.00000 0.09759 53 1D-2 0.00000 0.00000 0.20998 54 19 O 1S 0.00000 0.00000 0.00000 1.87414 55 1PX 0.00000 0.00000 0.00000 0.00000 1.50693 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.61315 57 1PZ 0.00000 1.62957 Gross orbital populations: 1 1 1 C 1S 1.13555 2 1PX 0.97857 3 1PY 1.07061 4 1PZ 0.93230 5 2 C 1S 1.08719 6 1PX 0.99288 7 1PY 0.97498 8 1PZ 1.06882 9 3 C 1S 1.08915 10 1PX 0.90744 11 1PY 0.93143 12 1PZ 0.87960 13 4 C 1S 1.12765 14 1PX 1.08137 15 1PY 1.17114 16 1PZ 1.14724 17 5 H 1S 0.85592 18 6 H 1S 0.85062 19 7 C 1S 1.11051 20 1PX 0.96314 21 1PY 1.05594 22 1PZ 0.94797 23 8 C 1S 1.11353 24 1PX 1.01303 25 1PY 1.07621 26 1PZ 1.05055 27 9 H 1S 0.82375 28 10 C 1S 1.10834 29 1PX 0.99916 30 1PY 1.00340 31 1PZ 0.95055 32 11 C 1S 1.10570 33 1PX 1.06539 34 1PY 0.98609 35 1PZ 1.05823 36 12 H 1S 0.84022 37 13 H 1S 0.85841 38 14 H 1S 0.84618 39 15 O 1S 1.88279 40 1PX 1.61947 41 1PY 1.50497 42 1PZ 1.62437 43 16 H 1S 0.85158 44 17 H 1S 0.82446 45 18 S 1S 1.88487 46 1PX 0.80791 47 1PY 0.82730 48 1PZ 0.80711 49 1D 0 0.07450 50 1D+1 0.05054 51 1D-1 0.05001 52 1D+2 0.09759 53 1D-2 0.20998 54 19 O 1S 1.87414 55 1PX 1.50693 56 1PY 1.61315 57 1PZ 1.62957 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.117030 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.123870 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.807634 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.527393 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.855919 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850616 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.077572 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.253312 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.823746 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.061451 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.215411 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840218 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 0.858407 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.846179 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.631601 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.851585 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.824460 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.809812 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 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 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 O 0.000000 16 H 0.000000 17 H 0.000000 18 S 0.000000 19 O 6.623783 Mulliken charges: 1 1 C -0.117030 2 C -0.123870 3 C 0.192366 4 C -0.527393 5 H 0.144081 6 H 0.149384 7 C -0.077572 8 C -0.253312 9 H 0.176254 10 C -0.061451 11 C -0.215411 12 H 0.159782 13 H 0.141593 14 H 0.153821 15 O -0.631601 16 H 0.148415 17 H 0.175540 18 S 1.190188 19 O -0.623783 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.180769 2 C -0.123870 3 C 0.192366 4 C -0.175599 7 C 0.066509 8 C -0.093530 10 C 0.080142 11 C -0.061590 15 O -0.631601 18 S 1.190188 19 O -0.623783 APT charges: 1 1 C -0.117030 2 C -0.123870 3 C 0.192366 4 C -0.527393 5 H 0.144081 6 H 0.149384 7 C -0.077572 8 C -0.253312 9 H 0.176254 10 C -0.061451 11 C -0.215411 12 H 0.159782 13 H 0.141593 14 H 0.153821 15 O -0.631601 16 H 0.148415 17 H 0.175540 18 S 1.190188 19 O -0.623783 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.180769 2 C -0.123870 3 C 0.192366 4 C -0.175599 7 C 0.066509 8 C -0.093530 10 C 0.080142 11 C -0.061590 15 O -0.631601 18 S 1.190188 19 O -0.623783 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6230 Y= 0.5470 Z= -0.4660 Tot= 2.7196 N-N= 3.367923515569D+02 E-N=-6.020990172194D+02 KE=-3.430470481584D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.172026 -0.903218 2 O -1.101031 -1.058195 3 O -1.085287 -0.915811 4 O -1.018128 -1.016772 5 O -0.992240 -1.003885 6 O -0.905461 -0.909453 7 O -0.847036 -0.858993 8 O -0.774403 -0.776829 9 O -0.745903 -0.654805 10 O -0.717003 -0.682918 11 O -0.636110 -0.621175 12 O -0.612981 -0.579387 13 O -0.593820 -0.610314 14 O -0.559879 -0.446452 15 O -0.544438 -0.409729 16 O -0.540986 -0.424539 17 O -0.531053 -0.525327 18 O -0.520117 -0.434433 19 O -0.511668 -0.531136 20 O -0.496324 -0.473507 21 O -0.482481 -0.447617 22 O -0.456574 -0.441905 23 O -0.443281 -0.329882 24 O -0.434913 -0.424617 25 O -0.429024 -0.290956 26 O -0.401648 -0.390197 27 O -0.382099 -0.368294 28 O -0.344416 -0.281278 29 O -0.314128 -0.340732 30 V -0.037346 -0.291331 31 V -0.013126 -0.169224 32 V 0.022473 -0.139700 33 V 0.031611 -0.253615 34 V 0.040100 -0.210902 35 V 0.089593 -0.212700 36 V 0.102242 -0.057811 37 V 0.138679 -0.215481 38 V 0.140470 -0.211739 39 V 0.155445 -0.226720 40 V 0.165668 -0.197491 41 V 0.181341 -0.212254 42 V 0.187720 -0.209057 43 V 0.191423 -0.216006 44 V 0.204386 -0.216636 45 V 0.207453 -0.237365 46 V 0.211119 -0.242776 47 V 0.213266 -0.240281 48 V 0.213750 -0.252977 49 V 0.220802 -0.224873 50 V 0.221582 -0.212010 51 V 0.223123 -0.223582 52 V 0.234527 -0.254551 53 V 0.283040 -0.061417 54 V 0.292375 -0.119730 55 V 0.297819 -0.094562 56 V 0.303877 -0.102336 57 V 0.334720 -0.036664 Total kinetic energy from orbitals=-3.430470481584D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 121.483 -15.055 106.263 21.660 -1.727 37.301 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 -0.002636608 0.001025192 0.002489548 2 6 -0.000003331 0.000033075 -0.000007963 3 6 0.000040137 -0.000034290 0.000027830 4 6 -0.001069613 -0.000628376 0.001245710 5 1 -0.000001224 0.000006226 0.000006751 6 1 0.000005347 0.000003591 0.000004265 7 6 0.000006638 -0.000023309 0.000004605 8 6 0.000003475 0.000015059 -0.000000237 9 1 0.000005960 -0.000004810 0.000008142 10 6 0.000006292 -0.000021515 0.000005290 11 6 -0.000003120 0.000023061 -0.000005623 12 1 0.000001153 -0.000000668 0.000007228 13 1 0.000000852 0.000004887 -0.000006520 14 1 -0.000001210 -0.000005626 0.000001774 15 8 0.002622155 -0.001023098 -0.002505006 16 1 0.000007442 0.000000524 0.000003887 17 1 0.000005918 0.000009283 0.000007695 18 16 0.001010121 0.000617220 -0.001292378 19 8 -0.000000383 0.000003574 0.000005004 ------------------------------------------------------------------- Cartesian Forces: Max 0.002636608 RMS 0.000778750 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004684151 RMS 0.001014735 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 --- -0.02535 0.00432 0.00605 0.00841 0.01060 Eigenvalues --- 0.01406 0.01760 0.01880 0.02219 0.02268 Eigenvalues --- 0.02338 0.02629 0.02812 0.03046 0.03155 Eigenvalues --- 0.03385 0.05918 0.07333 0.08011 0.08729 Eigenvalues --- 0.09337 0.10350 0.10701 0.10941 0.11149 Eigenvalues --- 0.11201 0.13289 0.14755 0.14905 0.16334 Eigenvalues --- 0.18002 0.21302 0.25427 0.26231 0.26411 Eigenvalues --- 0.26590 0.27266 0.27446 0.27677 0.28033 Eigenvalues --- 0.32052 0.39876 0.40530 0.43824 0.44714 Eigenvalues --- 0.49340 0.61210 0.64567 0.68599 0.71114 Eigenvalues --- 0.85113 Eigenvectors required to have negative eigenvalues: R3 D17 D1 D19 D2 1 -0.70182 0.32776 -0.30106 0.26112 -0.24575 R12 A29 D7 R19 A28 1 -0.16989 -0.13300 -0.12995 0.12283 -0.09267 RFO step: Lambda0=7.821048934D-04 Lambda=-2.17460080D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03195843 RMS(Int)= 0.00073677 Iteration 2 RMS(Cart)= 0.00098994 RMS(Int)= 0.00015193 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00015193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57886 0.00078 0.00000 0.01248 0.01248 2.59134 R2 2.04756 0.00005 0.00000 0.00071 0.00087 2.04843 R3 3.99650 0.00439 0.00000 -0.09541 -0.09538 3.90112 R4 2.04731 0.00000 0.00000 0.00095 0.00095 2.04826 R5 2.76870 0.00075 0.00000 -0.01241 -0.01240 2.75630 R6 2.76188 0.00011 0.00000 -0.00591 -0.00591 2.75597 R7 2.58068 -0.00028 0.00000 0.01279 0.01279 2.59347 R8 2.76642 0.00006 0.00000 -0.00577 -0.00576 2.76066 R9 2.04875 0.00001 0.00000 0.00194 0.00194 2.05068 R10 2.04498 -0.00001 0.00000 0.00084 0.00084 2.04582 R11 2.06101 0.00001 0.00000 -0.00001 -0.00001 2.06100 R12 4.16762 0.00071 0.00000 0.00084 0.00072 4.16834 R13 2.55591 -0.00009 0.00000 0.00341 0.00340 2.55931 R14 2.55595 -0.00012 0.00000 0.00350 0.00349 2.55944 R15 2.05852 0.00000 0.00000 -0.00018 -0.00018 2.05834 R16 2.74072 -0.00019 0.00000 -0.00482 -0.00483 2.73589 R17 2.05992 0.00000 0.00000 0.00022 0.00022 2.06014 R18 2.05552 0.00000 0.00000 -0.00018 -0.00018 2.05534 R19 2.73224 -0.00017 0.00000 0.01710 0.01710 2.74934 R20 2.69234 0.00000 0.00000 0.00679 0.00679 2.69913 A1 2.16773 -0.00020 0.00000 -0.00306 -0.00328 2.16444 A2 1.66947 0.00468 0.00000 0.00354 0.00347 1.67294 A3 2.13470 -0.00050 0.00000 -0.00423 -0.00437 2.13034 A4 1.97463 0.00065 0.00000 0.00373 0.00355 1.97818 A5 1.74136 -0.00300 0.00000 -0.01618 -0.01619 1.72518 A6 2.11398 0.00211 0.00000 -0.00451 -0.00455 2.10943 A7 2.10311 -0.00168 0.00000 -0.00036 -0.00040 2.10270 A8 2.05940 -0.00038 0.00000 0.00334 0.00333 2.06274 A9 2.12560 0.00098 0.00000 -0.00356 -0.00359 2.12202 A10 2.04927 -0.00011 0.00000 0.00179 0.00178 2.05105 A11 2.10258 -0.00081 0.00000 0.00056 0.00053 2.10311 A12 2.15396 0.00000 0.00000 -0.00758 -0.00821 2.14575 A13 2.13274 0.00001 0.00000 -0.00688 -0.00752 2.12522 A14 1.95168 -0.00001 0.00000 -0.00391 -0.00459 1.94710 A15 2.03950 -0.00016 0.00000 0.00283 0.00282 2.04232 A16 2.12547 0.00032 0.00000 -0.00182 -0.00181 2.12366 A17 2.11817 -0.00016 0.00000 -0.00102 -0.00103 2.11714 A18 2.12393 0.00023 0.00000 -0.00160 -0.00160 2.12233 A19 2.03978 -0.00011 0.00000 0.00251 0.00250 2.04229 A20 2.11932 -0.00012 0.00000 -0.00092 -0.00093 2.11839 A21 2.10919 -0.00004 0.00000 -0.00039 -0.00040 2.10879 A22 2.12239 0.00002 0.00000 -0.00146 -0.00146 2.12093 A23 2.05161 0.00001 0.00000 0.00185 0.00185 2.05346 A24 2.09878 -0.00001 0.00000 -0.00141 -0.00142 2.09736 A25 2.12804 0.00001 0.00000 -0.00091 -0.00091 2.12713 A26 2.05636 0.00000 0.00000 0.00233 0.00233 2.05869 A27 2.13334 0.00289 0.00000 -0.00483 -0.00512 2.12822 A28 1.89799 0.00214 0.00000 -0.02971 -0.02932 1.86867 A29 2.26811 -0.00001 0.00000 -0.02450 -0.02450 2.24361 D1 -0.34438 0.00086 0.00000 -0.06226 -0.06228 -0.40666 D2 2.92376 0.00038 0.00000 -0.04809 -0.04815 2.87561 D3 1.08570 0.00204 0.00000 -0.00733 -0.00728 1.07842 D4 -1.92935 0.00157 0.00000 0.00683 0.00686 -1.92249 D5 2.92410 0.00145 0.00000 -0.02574 -0.02573 2.89837 D6 -0.09095 0.00098 0.00000 -0.01157 -0.01159 -0.10254 D7 -0.95243 -0.00043 0.00000 -0.05373 -0.05381 -1.00624 D8 -3.12011 -0.00049 0.00000 -0.04647 -0.04644 3.11664 D9 -0.00415 0.00061 0.00000 0.00175 0.00176 -0.00239 D10 -3.03134 0.00009 0.00000 0.01370 0.01370 -3.01764 D11 3.01398 0.00097 0.00000 -0.01232 -0.01231 3.00167 D12 -0.01321 0.00045 0.00000 -0.00036 -0.00037 -0.01359 D13 -0.10619 0.00031 0.00000 -0.01238 -0.01240 -0.11859 D14 3.04504 0.00014 0.00000 -0.01057 -0.01059 3.03446 D15 -3.12512 -0.00033 0.00000 0.00191 0.00192 -3.12320 D16 0.02611 -0.00050 0.00000 0.00372 0.00373 0.02985 D17 0.43364 -0.00029 0.00000 0.07473 0.07462 0.50826 D18 -3.05119 -0.00030 0.00000 0.00566 0.00575 -3.04544 D19 -2.82579 0.00030 0.00000 0.06249 0.06240 -2.76339 D20 -0.02744 0.00029 0.00000 -0.00659 -0.00647 -0.03391 D21 -0.00826 -0.00012 0.00000 -0.00271 -0.00272 -0.01098 D22 -3.13103 0.00006 0.00000 -0.00154 -0.00154 -3.13257 D23 -3.03704 -0.00075 0.00000 0.00936 0.00937 -3.02767 D24 0.12337 -0.00058 0.00000 0.01053 0.01055 0.13392 D25 -0.01713 0.00020 0.00000 -0.00400 -0.00400 -0.02113 D26 3.12558 0.00016 0.00000 -0.00292 -0.00292 3.12266 D27 3.13454 0.00002 0.00000 -0.00213 -0.00213 3.13241 D28 -0.00594 -0.00002 0.00000 -0.00105 -0.00105 -0.00699 D29 0.01817 -0.00019 0.00000 0.00253 0.00253 0.02070 D30 -3.12355 0.00004 0.00000 0.00171 0.00171 -3.12184 D31 3.14008 -0.00037 0.00000 0.00134 0.00134 3.14142 D32 -0.00164 -0.00014 0.00000 0.00052 0.00052 -0.00112 D33 -0.00547 0.00015 0.00000 0.00089 0.00089 -0.00458 D34 3.13506 0.00019 0.00000 -0.00015 -0.00015 3.13491 D35 3.13625 -0.00006 0.00000 0.00168 0.00168 3.13793 D36 -0.00641 -0.00003 0.00000 0.00064 0.00064 -0.00577 D37 -1.85911 0.00006 0.00000 0.05388 0.05427 -1.80484 D38 -1.36080 -0.00005 0.00000 0.04076 0.04037 -1.32043 Item Value Threshold Converged? Maximum Force 0.004684 0.000450 NO RMS Force 0.001015 0.000300 NO Maximum Displacement 0.163218 0.001800 NO RMS Displacement 0.032137 0.001200 NO Predicted change in Energy= 2.930168D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035576 1.770842 0.837699 2 6 0 -0.891580 0.816438 0.506182 3 6 0 -0.589116 -0.602975 0.651796 4 6 0 0.626671 -1.034469 1.119958 5 1 0 -2.331190 2.257614 -0.276091 6 1 0 0.852168 1.607734 1.531669 7 6 0 -2.132576 1.191317 -0.161882 8 6 0 -1.564269 -1.557788 0.130674 9 1 0 1.232694 -0.455744 1.809466 10 6 0 -2.714714 -1.148764 -0.455475 11 6 0 -3.008449 0.260477 -0.609752 12 1 0 -1.334278 -2.615582 0.251485 13 1 0 -3.449900 -1.862574 -0.827588 14 1 0 -3.942956 0.536594 -1.092887 15 8 0 1.447121 1.183940 -0.549664 16 1 0 -0.072497 2.806721 0.537531 17 1 0 0.886797 -2.085008 1.146947 18 16 0 1.989057 -0.166057 -0.572394 19 8 0 3.261968 -0.622082 -0.112146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371280 0.000000 3 C 2.461668 1.458569 0.000000 4 C 2.880770 2.471369 1.372406 0.000000 5 H 2.660650 2.182067 3.475453 4.640658 0.000000 6 H 1.083985 2.172195 2.781854 2.683578 3.718080 7 C 2.456806 1.458394 2.502764 3.769706 1.090633 8 C 3.760209 2.496090 1.460877 2.460237 3.912917 9 H 2.708341 2.798131 2.163530 1.085175 4.940964 10 C 4.214320 2.847915 2.458069 3.695931 3.432591 11 C 3.693563 2.456732 2.861857 4.228815 2.135080 12 H 4.632588 3.469815 2.183141 2.664486 5.002021 13 H 5.303154 3.937137 3.458215 4.593161 4.304836 14 H 4.591214 3.456332 3.948517 5.314736 2.495367 15 O 2.064386 2.592179 2.963584 2.895188 3.937418 16 H 1.083894 2.152465 3.450504 3.947505 2.462762 17 H 3.960782 3.462888 2.149398 1.082602 5.589172 18 S 3.091283 3.229040 2.887302 2.339721 4.962511 19 O 4.127699 4.438878 3.926171 2.938186 6.293087 6 7 8 9 10 6 H 0.000000 7 C 3.456909 0.000000 8 C 4.221669 2.822435 0.000000 9 H 2.116580 4.233682 3.443231 0.000000 10 C 4.926426 2.429210 1.354398 4.603505 0.000000 11 C 4.615750 1.354328 2.437207 4.934863 1.447772 12 H 4.925020 3.911603 1.089229 3.698858 2.134702 13 H 6.009736 3.391867 2.136999 5.555169 1.090180 14 H 5.570355 2.138436 3.397306 6.016289 2.180666 15 O 2.205792 3.600647 4.128971 2.880978 4.771923 16 H 1.811322 2.709730 4.630320 3.736980 4.859345 17 H 3.712890 4.643700 2.705272 1.792505 4.051566 18 S 2.977571 4.358766 3.880380 2.515802 4.806750 19 O 3.671694 5.691397 4.922100 2.799681 6.009658 11 12 13 14 15 11 C 0.000000 12 H 3.437484 0.000000 13 H 2.179376 2.491440 0.000000 14 H 1.087641 4.306826 2.463635 0.000000 15 O 4.550659 4.776441 5.774020 5.455922 0.000000 16 H 4.052090 5.574522 5.922223 4.774117 2.474804 17 H 4.874447 2.452863 4.770241 5.934321 3.725381 18 S 5.015815 4.209930 5.703118 5.996117 1.454889 19 O 6.351744 5.023121 6.862933 7.363105 2.597461 16 17 18 19 16 H 0.000000 17 H 5.022016 0.000000 18 S 3.784092 2.802407 0.000000 19 O 4.826741 3.060540 1.428317 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052870 1.758638 0.849304 2 6 0 -0.881853 0.812279 0.515974 3 6 0 -0.584425 -0.610061 0.642106 4 6 0 0.633955 -1.052363 1.093125 5 1 0 -2.322554 2.268834 -0.235187 6 1 0 0.875533 1.583842 1.533185 7 6 0 -2.127675 1.200409 -0.135329 8 6 0 -1.569018 -1.554409 0.119666 9 1 0 1.249393 -0.484397 1.783239 10 6 0 -2.723329 -1.133491 -0.450237 11 6 0 -3.012160 0.278740 -0.585235 12 1 0 -1.342660 -2.614547 0.225910 13 1 0 -3.465399 -1.839653 -0.823276 14 1 0 -3.950132 0.564604 -1.055823 15 8 0 1.447943 1.181669 -0.558733 16 1 0 -0.053451 2.798410 0.562257 17 1 0 0.889552 -2.104288 1.105343 18 16 0 1.983479 -0.170361 -0.602502 19 8 0 3.258790 -0.637354 -0.160248 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0218956 0.6912392 0.5922006 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4764640500 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\da_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004069 -0.002122 0.000873 Ang= -0.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.374286817646E-02 A.U. after 16 cycles NFock= 15 Conv=0.61D-08 -V/T= 0.9999 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 0.001320056 0.000353098 -0.000544324 2 6 -0.000797079 -0.000990536 -0.000312379 3 6 -0.001065339 0.000538285 -0.000525326 4 6 0.001328891 -0.000010823 -0.000206567 5 1 0.000000762 -0.000001905 -0.000003296 6 1 -0.000073558 -0.000012589 0.000146269 7 6 0.000300789 0.000067895 0.000244648 8 6 0.000299104 0.000097972 0.000265125 9 1 -0.000080835 -0.000015171 0.000208558 10 6 -0.000238578 0.000277172 -0.000114075 11 6 -0.000089105 -0.000370006 -0.000035973 12 1 0.000004476 -0.000000798 -0.000009213 13 1 0.000005851 0.000002767 -0.000008091 14 1 0.000002020 -0.000000311 -0.000006767 15 8 -0.000752001 0.001128509 0.000634338 16 1 -0.000054363 0.000069044 0.000032574 17 1 -0.000023111 -0.000076316 0.000072510 18 16 -0.000170593 -0.000991199 0.000042920 19 8 0.000082615 -0.000065089 0.000119068 ------------------------------------------------------------------- Cartesian Forces: Max 0.001328891 RMS 0.000446864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001303310 RMS 0.000351919 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 --- -0.03638 0.00521 0.00665 0.00841 0.01061 Eigenvalues --- 0.01420 0.01760 0.01890 0.02219 0.02269 Eigenvalues --- 0.02344 0.02649 0.02812 0.03046 0.03166 Eigenvalues --- 0.03390 0.05917 0.07334 0.08021 0.08726 Eigenvalues --- 0.09338 0.10349 0.10701 0.10941 0.11149 Eigenvalues --- 0.11201 0.13293 0.14755 0.14905 0.16331 Eigenvalues --- 0.17994 0.21303 0.25423 0.26231 0.26411 Eigenvalues --- 0.26589 0.27263 0.27446 0.27675 0.28033 Eigenvalues --- 0.31961 0.39875 0.40527 0.43793 0.44715 Eigenvalues --- 0.49341 0.61188 0.64566 0.68595 0.71109 Eigenvalues --- 0.85108 Eigenvectors required to have negative eigenvalues: R3 D17 D1 D19 D2 1 -0.69360 0.32690 -0.29753 0.26441 -0.24611 R12 A29 R19 D7 R7 1 -0.15624 -0.14200 0.13778 -0.12095 0.10443 RFO step: Lambda0=7.025427153D-05 Lambda=-3.44507653D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00931504 RMS(Int)= 0.00007300 Iteration 2 RMS(Cart)= 0.00010930 RMS(Int)= 0.00001013 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59134 0.00068 0.00000 -0.00175 -0.00175 2.58960 R2 2.04843 -0.00005 0.00000 -0.00019 -0.00017 2.04826 R3 3.90112 -0.00107 0.00000 0.02923 0.02923 3.93035 R4 2.04826 0.00006 0.00000 -0.00024 -0.00024 2.04802 R5 2.75630 -0.00059 0.00000 0.00191 0.00191 2.75821 R6 2.75597 -0.00027 0.00000 0.00073 0.00074 2.75670 R7 2.59347 0.00114 0.00000 -0.00147 -0.00147 2.59200 R8 2.76066 -0.00025 0.00000 0.00061 0.00061 2.76126 R9 2.05068 0.00008 0.00000 -0.00027 -0.00027 2.05041 R10 2.04582 0.00007 0.00000 -0.00005 -0.00005 2.04577 R11 2.06100 0.00000 0.00000 0.00001 0.00001 2.06101 R12 4.16834 -0.00001 0.00000 0.00354 0.00353 4.17187 R13 2.55931 0.00022 0.00000 -0.00038 -0.00038 2.55893 R14 2.55944 0.00025 0.00000 -0.00037 -0.00037 2.55907 R15 2.05834 0.00000 0.00000 0.00006 0.00006 2.05840 R16 2.73589 -0.00019 0.00000 0.00057 0.00056 2.73646 R17 2.06014 0.00000 0.00000 -0.00004 -0.00004 2.06010 R18 2.05534 0.00000 0.00000 0.00006 0.00006 2.05540 R19 2.74934 0.00094 0.00000 -0.00229 -0.00229 2.74705 R20 2.69913 0.00013 0.00000 -0.00104 -0.00104 2.69809 A1 2.16444 -0.00011 0.00000 -0.00012 -0.00013 2.16432 A2 1.67294 -0.00130 0.00000 0.00051 0.00050 1.67344 A3 2.13034 0.00031 0.00000 0.00109 0.00108 2.13142 A4 1.97818 -0.00018 0.00000 0.00000 0.00000 1.97818 A5 1.72518 0.00080 0.00000 0.00429 0.00428 1.72946 A6 2.10943 -0.00091 0.00000 0.00080 0.00080 2.11023 A7 2.10270 0.00067 0.00000 0.00036 0.00035 2.10306 A8 2.06274 0.00023 0.00000 -0.00058 -0.00058 2.06216 A9 2.12202 -0.00035 0.00000 0.00066 0.00066 2.12268 A10 2.05105 0.00006 0.00000 -0.00014 -0.00014 2.05091 A11 2.10311 0.00028 0.00000 -0.00012 -0.00013 2.10298 A12 2.14575 -0.00008 0.00000 0.00110 0.00109 2.14684 A13 2.12522 -0.00001 0.00000 0.00143 0.00142 2.12664 A14 1.94710 0.00001 0.00000 0.00108 0.00106 1.94816 A15 2.04232 0.00007 0.00000 -0.00038 -0.00038 2.04194 A16 2.12366 -0.00013 0.00000 0.00026 0.00026 2.12392 A17 2.11714 0.00007 0.00000 0.00012 0.00012 2.11726 A18 2.12233 -0.00007 0.00000 0.00021 0.00021 2.12254 A19 2.04229 0.00004 0.00000 -0.00029 -0.00029 2.04200 A20 2.11839 0.00004 0.00000 0.00009 0.00008 2.11848 A21 2.10879 -0.00003 0.00000 0.00000 0.00000 2.10879 A22 2.12093 0.00002 0.00000 0.00020 0.00020 2.12113 A23 2.05346 0.00002 0.00000 -0.00020 -0.00020 2.05326 A24 2.09736 -0.00005 0.00000 0.00027 0.00027 2.09763 A25 2.12713 0.00003 0.00000 0.00005 0.00005 2.12719 A26 2.05869 0.00002 0.00000 -0.00033 -0.00033 2.05837 A27 2.12822 -0.00086 0.00000 0.00005 0.00003 2.12824 A28 1.86867 -0.00056 0.00000 0.00921 0.00925 1.87792 A29 2.24361 0.00002 0.00000 0.00392 0.00392 2.24753 D1 -0.40666 -0.00020 0.00000 0.01387 0.01386 -0.39280 D2 2.87561 -0.00011 0.00000 0.00900 0.00900 2.88461 D3 1.07842 -0.00047 0.00000 0.00030 0.00030 1.07872 D4 -1.92249 -0.00038 0.00000 -0.00457 -0.00456 -1.92705 D5 2.89837 -0.00030 0.00000 0.00611 0.00612 2.90449 D6 -0.10254 -0.00021 0.00000 0.00125 0.00125 -0.10129 D7 -1.00624 0.00053 0.00000 0.02178 0.02178 -0.98446 D8 3.11664 0.00036 0.00000 0.01955 0.01955 3.13619 D9 -0.00239 -0.00010 0.00000 -0.00177 -0.00177 -0.00416 D10 -3.01764 -0.00005 0.00000 -0.00532 -0.00532 -3.02296 D11 3.00167 -0.00015 0.00000 0.00305 0.00305 3.00472 D12 -0.01359 -0.00010 0.00000 -0.00049 -0.00049 -0.01408 D13 -0.11859 -0.00010 0.00000 0.00472 0.00471 -0.11388 D14 3.03446 -0.00007 0.00000 0.00443 0.00443 3.03888 D15 -3.12320 0.00008 0.00000 -0.00013 -0.00013 -3.12333 D16 0.02985 0.00011 0.00000 -0.00042 -0.00042 0.02943 D17 0.50826 0.00022 0.00000 -0.01408 -0.01408 0.49418 D18 -3.04544 -0.00003 0.00000 -0.00286 -0.00286 -3.04830 D19 -2.76339 0.00014 0.00000 -0.01043 -0.01043 -2.77383 D20 -0.03391 -0.00011 0.00000 0.00079 0.00079 -0.03312 D21 -0.01098 0.00003 0.00000 0.00104 0.00104 -0.00994 D22 -3.13257 -0.00001 0.00000 0.00057 0.00057 -3.13200 D23 -3.02767 0.00013 0.00000 -0.00252 -0.00252 -3.03019 D24 0.13392 0.00009 0.00000 -0.00299 -0.00299 0.13093 D25 -0.02113 -0.00004 0.00000 0.00081 0.00081 -0.02032 D26 3.12266 -0.00002 0.00000 0.00056 0.00056 3.12322 D27 3.13241 -0.00002 0.00000 0.00051 0.00051 3.13292 D28 -0.00699 0.00000 0.00000 0.00027 0.00027 -0.00673 D29 0.02070 0.00003 0.00000 -0.00068 -0.00067 0.02003 D30 -3.12184 -0.00002 0.00000 -0.00055 -0.00055 -3.12239 D31 3.14142 0.00007 0.00000 -0.00019 -0.00019 3.14124 D32 -0.00112 0.00002 0.00000 -0.00006 -0.00006 -0.00118 D33 -0.00458 -0.00003 0.00000 -0.00027 -0.00027 -0.00485 D34 3.13491 -0.00004 0.00000 -0.00004 -0.00004 3.13487 D35 3.13793 0.00002 0.00000 -0.00040 -0.00040 3.13753 D36 -0.00577 0.00000 0.00000 -0.00016 -0.00016 -0.00593 D37 -1.80484 0.00006 0.00000 -0.01723 -0.01718 -1.82202 D38 -1.32043 0.00012 0.00000 -0.01205 -0.01210 -1.33253 Item Value Threshold Converged? Maximum Force 0.001303 0.000450 NO RMS Force 0.000352 0.000300 NO Maximum Displacement 0.045698 0.001800 NO RMS Displacement 0.009307 0.001200 NO Predicted change in Energy= 1.795034D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029678 1.774415 0.844483 2 6 0 -0.892558 0.818675 0.506971 3 6 0 -0.588505 -0.601363 0.653330 4 6 0 0.624853 -1.031972 1.126305 5 1 0 -2.333405 2.257367 -0.277891 6 1 0 0.849540 1.609018 1.533902 7 6 0 -2.133516 1.191349 -0.163242 8 6 0 -1.562462 -1.557400 0.131315 9 1 0 1.233938 -0.448564 1.808906 10 6 0 -2.712078 -1.149881 -0.457054 11 6 0 -3.007070 0.259279 -0.612472 12 1 0 -1.331575 -2.614910 0.253176 13 1 0 -3.445983 -1.864434 -0.830202 14 1 0 -3.941055 0.533884 -1.097545 15 8 0 1.462120 1.188423 -0.544946 16 1 0 -0.080800 2.811411 0.549556 17 1 0 0.886059 -2.082121 1.156706 18 16 0 1.988006 -0.166275 -0.582602 19 8 0 3.255341 -0.646264 -0.133166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370355 0.000000 3 C 2.462319 1.459581 0.000000 4 C 2.882615 2.472045 1.371629 0.000000 5 H 2.660287 2.182174 3.476232 4.641423 0.000000 6 H 1.083895 2.171205 2.780137 2.681687 3.719420 7 C 2.456600 1.458783 2.503531 3.770237 1.090639 8 C 3.760919 2.497123 1.461198 2.459761 3.913343 9 H 2.705918 2.796947 2.163331 1.085032 4.939911 10 C 4.214586 2.848721 2.458330 3.695407 3.432904 11 C 3.693263 2.457079 2.862240 4.228657 2.134976 12 H 4.633447 3.470829 2.183265 2.663767 5.002477 13 H 5.303396 3.937904 3.458525 4.592670 4.304895 14 H 4.590981 3.456720 3.948917 5.314596 2.495348 15 O 2.079854 2.605332 2.973931 2.902456 3.952211 16 H 1.083765 2.152152 3.451892 3.949959 2.462898 17 H 3.962795 3.464138 2.149505 1.082574 5.590544 18 S 3.104497 3.233411 2.890543 2.351166 4.964019 19 O 4.149746 4.445323 3.923742 2.941855 6.299691 6 7 8 9 10 6 H 0.000000 7 C 3.457364 0.000000 8 C 4.220332 2.822851 0.000000 9 H 2.111168 4.233017 3.444370 0.000000 10 C 4.925500 2.429489 1.354204 4.604071 0.000000 11 C 4.615425 1.354126 2.437301 4.934599 1.448071 12 H 4.923321 3.912048 1.089259 3.700704 2.134602 13 H 6.008774 3.391934 2.136922 5.556190 1.090157 14 H 5.570477 2.138312 3.397245 6.016080 2.180752 15 O 2.207660 3.615841 4.140649 2.876180 4.785324 16 H 1.811137 2.710411 4.632144 3.733889 4.860938 17 H 3.710541 4.644966 2.705922 1.793013 4.052146 18 S 2.987868 4.359581 3.879527 2.523413 4.803543 19 O 3.695036 5.693638 4.910331 2.810125 5.997385 11 12 13 14 15 11 C 0.000000 12 H 3.437673 0.000000 13 H 2.179498 2.491514 0.000000 14 H 1.087673 4.306825 2.463432 0.000000 15 O 4.565252 4.786134 5.787122 5.470657 0.000000 16 H 4.052992 5.576490 5.923826 4.775106 2.492514 17 H 4.875305 2.453189 4.770931 5.935164 3.731477 18 S 5.013259 4.208795 5.698533 5.992425 1.453678 19 O 6.345671 5.006459 6.846718 7.356011 2.598323 16 17 18 19 16 H 0.000000 17 H 5.024948 0.000000 18 S 3.798467 2.812462 0.000000 19 O 4.852985 3.055970 1.427768 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041172 1.767021 0.851210 2 6 0 -0.885983 0.816100 0.513561 3 6 0 -0.584489 -0.605733 0.647246 4 6 0 0.631233 -1.042844 1.108027 5 1 0 -2.328918 2.264125 -0.250013 6 1 0 0.865693 1.594508 1.533289 7 6 0 -2.130914 1.196796 -0.144668 8 6 0 -1.564731 -1.555466 0.125486 9 1 0 1.246850 -0.465995 1.790343 10 6 0 -2.717628 -1.140755 -0.451326 11 6 0 -3.010155 0.270244 -0.594216 12 1 0 -1.335655 -2.614417 0.237875 13 1 0 -3.456103 -1.850706 -0.824240 14 1 0 -3.947002 0.550745 -1.070313 15 8 0 1.461777 1.187667 -0.553078 16 1 0 -0.068833 2.806429 0.564719 17 1 0 0.889969 -2.093839 1.128790 18 16 0 1.983899 -0.168031 -0.604566 19 8 0 3.253297 -0.654483 -0.168086 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0090790 0.6908974 0.5919720 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.2913704217 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\da_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001721 0.000517 -0.000377 Ang= 0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372813298583E-02 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 0.9999 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 -0.000236036 -0.000022164 0.000140566 2 6 0.000130232 0.000135119 0.000020169 3 6 0.000088189 -0.000067228 0.000053032 4 6 -0.000189069 -0.000020262 0.000048332 5 1 0.000000823 0.000001363 -0.000000444 6 1 0.000033013 -0.000003937 -0.000035585 7 6 -0.000042600 -0.000006154 -0.000034651 8 6 -0.000034178 -0.000011634 -0.000032617 9 1 0.000031040 0.000009496 -0.000044100 10 6 0.000026915 -0.000033208 0.000013515 11 6 0.000010213 0.000047115 0.000004838 12 1 0.000000662 -0.000000385 0.000000211 13 1 -0.000001787 -0.000000662 0.000000246 14 1 -0.000000478 -0.000000336 -0.000000145 15 8 0.000104903 -0.000146561 -0.000131796 16 1 0.000006921 -0.000012493 -0.000007010 17 1 0.000004939 -0.000000100 0.000002484 18 16 0.000033893 0.000124165 0.000048968 19 8 0.000032405 0.000007867 -0.000046013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236036 RMS 0.000066580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000268676 RMS 0.000068543 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 --- -0.04301 0.00548 0.00754 0.00844 0.01061 Eigenvalues --- 0.01419 0.01758 0.01888 0.02221 0.02269 Eigenvalues --- 0.02346 0.02647 0.02812 0.03050 0.03216 Eigenvalues --- 0.03387 0.05958 0.07336 0.08036 0.08728 Eigenvalues --- 0.09339 0.10350 0.10701 0.10941 0.11149 Eigenvalues --- 0.11201 0.13320 0.14755 0.14906 0.16334 Eigenvalues --- 0.18013 0.21304 0.25427 0.26231 0.26412 Eigenvalues --- 0.26590 0.27265 0.27447 0.27681 0.28033 Eigenvalues --- 0.32097 0.39876 0.40528 0.43819 0.44715 Eigenvalues --- 0.49342 0.61199 0.64566 0.68596 0.71111 Eigenvalues --- 0.85097 Eigenvectors required to have negative eigenvalues: R3 D17 D1 D19 D2 1 -0.69323 0.32269 -0.29546 0.26093 -0.24149 R12 A29 R19 D7 R7 1 -0.14736 -0.14272 0.14192 -0.12454 0.10788 RFO step: Lambda0=1.877176466D-06 Lambda=-1.21085173D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00150086 RMS(Int)= 0.00000229 Iteration 2 RMS(Cart)= 0.00000356 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58960 -0.00006 0.00000 0.00034 0.00034 2.58993 R2 2.04826 0.00004 0.00000 0.00004 0.00004 2.04831 R3 3.93035 0.00021 0.00000 -0.00438 -0.00438 3.92597 R4 2.04802 -0.00001 0.00000 0.00003 0.00003 2.04805 R5 2.75821 0.00009 0.00000 -0.00037 -0.00037 2.75784 R6 2.75670 0.00005 0.00000 -0.00013 -0.00013 2.75657 R7 2.59200 -0.00013 0.00000 0.00040 0.00040 2.59240 R8 2.76126 0.00003 0.00000 -0.00017 -0.00017 2.76110 R9 2.05041 -0.00001 0.00000 0.00007 0.00007 2.05048 R10 2.04577 0.00000 0.00000 0.00003 0.00003 2.04580 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 4.17187 -0.00002 0.00000 -0.00077 -0.00077 4.17110 R13 2.55893 -0.00003 0.00000 0.00009 0.00009 2.55901 R14 2.55907 -0.00003 0.00000 0.00010 0.00010 2.55917 R15 2.05840 0.00000 0.00000 -0.00001 -0.00001 2.05839 R16 2.73646 0.00001 0.00000 -0.00013 -0.00013 2.73633 R17 2.06010 0.00000 0.00000 0.00001 0.00001 2.06011 R18 2.05540 0.00000 0.00000 -0.00001 -0.00001 2.05540 R19 2.74705 -0.00010 0.00000 0.00047 0.00047 2.74753 R20 2.69809 0.00001 0.00000 0.00018 0.00018 2.69827 A1 2.16432 0.00004 0.00000 0.00005 0.00005 2.16437 A2 1.67344 0.00027 0.00000 -0.00039 -0.00039 1.67306 A3 2.13142 -0.00009 0.00000 -0.00021 -0.00021 2.13121 A4 1.97818 0.00005 0.00000 0.00005 0.00005 1.97823 A5 1.72946 -0.00015 0.00000 -0.00042 -0.00042 1.72904 A6 2.11023 0.00022 0.00000 -0.00007 -0.00007 2.11016 A7 2.10306 -0.00016 0.00000 -0.00007 -0.00007 2.10299 A8 2.06216 -0.00005 0.00000 0.00009 0.00009 2.06225 A9 2.12268 0.00007 0.00000 -0.00015 -0.00015 2.12253 A10 2.05091 0.00000 0.00000 0.00006 0.00006 2.05097 A11 2.10298 -0.00006 0.00000 0.00004 0.00004 2.10302 A12 2.14684 0.00002 0.00000 -0.00019 -0.00019 2.14665 A13 2.12664 0.00000 0.00000 -0.00027 -0.00027 2.12637 A14 1.94816 -0.00001 0.00000 -0.00018 -0.00018 1.94798 A15 2.04194 -0.00002 0.00000 0.00008 0.00008 2.04202 A16 2.12392 0.00003 0.00000 -0.00006 -0.00006 2.12387 A17 2.11726 -0.00002 0.00000 -0.00002 -0.00002 2.11724 A18 2.12254 0.00002 0.00000 -0.00005 -0.00005 2.12249 A19 2.04200 -0.00001 0.00000 0.00007 0.00007 2.04207 A20 2.11848 -0.00001 0.00000 -0.00002 -0.00002 2.11846 A21 2.10879 0.00000 0.00000 0.00000 0.00000 2.10878 A22 2.12113 0.00000 0.00000 -0.00004 -0.00004 2.12109 A23 2.05326 0.00000 0.00000 0.00004 0.00004 2.05331 A24 2.09763 0.00001 0.00000 -0.00004 -0.00004 2.09759 A25 2.12719 0.00000 0.00000 -0.00002 -0.00002 2.12717 A26 2.05837 0.00000 0.00000 0.00006 0.00006 2.05843 A27 2.12824 0.00020 0.00000 -0.00001 -0.00001 2.12823 A28 1.87792 0.00011 0.00000 -0.00170 -0.00170 1.87622 A29 2.24753 -0.00001 0.00000 -0.00055 -0.00055 2.24698 D1 -0.39280 0.00004 0.00000 -0.00150 -0.00150 -0.39430 D2 2.88461 0.00002 0.00000 -0.00106 -0.00106 2.88355 D3 1.07872 0.00009 0.00000 0.00017 0.00017 1.07889 D4 -1.92705 0.00006 0.00000 0.00061 0.00061 -1.92644 D5 2.90449 0.00006 0.00000 -0.00066 -0.00066 2.90383 D6 -0.10129 0.00003 0.00000 -0.00021 -0.00021 -0.10150 D7 -0.98446 -0.00016 0.00000 -0.00405 -0.00405 -0.98851 D8 3.13619 -0.00010 0.00000 -0.00363 -0.00363 3.13255 D9 -0.00416 0.00001 0.00000 -0.00002 -0.00002 -0.00419 D10 -3.02296 0.00000 0.00000 0.00043 0.00043 -3.02253 D11 3.00472 0.00002 0.00000 -0.00047 -0.00047 3.00425 D12 -0.01408 0.00001 0.00000 -0.00002 -0.00002 -0.01410 D13 -0.11388 0.00003 0.00000 -0.00031 -0.00031 -0.11419 D14 3.03888 0.00003 0.00000 -0.00032 -0.00032 3.03856 D15 -3.12333 -0.00002 0.00000 0.00013 0.00013 -3.12319 D16 0.02943 -0.00002 0.00000 0.00013 0.00013 0.02956 D17 0.49418 -0.00005 0.00000 0.00207 0.00207 0.49625 D18 -3.04830 -0.00001 0.00000 0.00001 0.00001 -3.04829 D19 -2.77383 -0.00004 0.00000 0.00161 0.00161 -2.77222 D20 -0.03312 0.00001 0.00000 -0.00046 -0.00046 -0.03357 D21 -0.00994 0.00000 0.00000 -0.00009 -0.00009 -0.01003 D22 -3.13200 0.00000 0.00000 -0.00009 -0.00009 -3.13210 D23 -3.03019 -0.00002 0.00000 0.00037 0.00037 -3.02983 D24 0.13093 -0.00002 0.00000 0.00037 0.00037 0.13130 D25 -0.02032 0.00001 0.00000 -0.00012 -0.00012 -0.02044 D26 3.12322 0.00001 0.00000 -0.00004 -0.00004 3.12318 D27 3.13292 0.00001 0.00000 -0.00013 -0.00013 3.13279 D28 -0.00673 0.00000 0.00000 -0.00005 -0.00005 -0.00677 D29 0.02003 -0.00001 0.00000 0.00011 0.00011 0.02013 D30 -3.12239 0.00000 0.00000 0.00005 0.00005 -3.12234 D31 3.14124 -0.00001 0.00000 0.00011 0.00011 3.14134 D32 -0.00118 0.00000 0.00000 0.00005 0.00005 -0.00113 D33 -0.00485 0.00000 0.00000 0.00000 0.00000 -0.00485 D34 3.13487 0.00001 0.00000 -0.00007 -0.00007 3.13480 D35 3.13753 0.00000 0.00000 0.00005 0.00005 3.13759 D36 -0.00593 0.00000 0.00000 -0.00002 -0.00002 -0.00595 D37 -1.82202 -0.00005 0.00000 0.00127 0.00127 -1.82075 D38 -1.33253 -0.00006 0.00000 0.00033 0.00033 -1.33220 Item Value Threshold Converged? Maximum Force 0.000269 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.008210 0.001800 NO RMS Displacement 0.001501 0.001200 NO Predicted change in Energy= 3.332037D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030500 1.773843 0.843618 2 6 0 -0.892407 0.818276 0.506725 3 6 0 -0.588696 -0.601644 0.653009 4 6 0 0.625102 -1.032420 1.125307 5 1 0 -2.332918 2.257411 -0.277902 6 1 0 0.849998 1.608655 1.533553 7 6 0 -2.133329 1.191345 -0.163183 8 6 0 -1.562888 -1.557467 0.131283 9 1 0 1.233745 -0.449637 1.808897 10 6 0 -2.712638 -1.149679 -0.456755 11 6 0 -3.007321 0.259482 -0.612126 12 1 0 -1.332192 -2.615029 0.253015 13 1 0 -3.446791 -1.864107 -0.829670 14 1 0 -3.941346 0.534360 -1.096960 15 8 0 1.459622 1.187531 -0.545624 16 1 0 -0.079695 2.810707 0.548065 17 1 0 0.885923 -2.082687 1.155578 18 16 0 1.988405 -0.166384 -0.580474 19 8 0 3.257452 -0.641920 -0.130826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370534 0.000000 3 C 2.462250 1.459387 0.000000 4 C 2.882363 2.471953 1.371839 0.000000 5 H 2.660335 2.182159 3.476075 4.641322 0.000000 6 H 1.083917 2.171417 2.780400 2.681887 3.719302 7 C 2.456645 1.458712 2.503371 3.770183 1.090639 8 C 3.760842 2.496928 1.461110 2.459890 3.913269 9 H 2.706184 2.797102 2.163441 1.085070 4.940033 10 C 4.214589 2.848575 2.458261 3.695563 3.432848 11 C 3.693350 2.457018 2.862141 4.228733 2.135005 12 H 4.633350 3.470642 2.183231 2.663934 5.002399 13 H 5.303407 3.937766 3.458447 4.592816 4.304889 14 H 4.591048 3.456652 3.948817 5.314671 2.495357 15 O 2.077534 2.603043 2.972117 2.901141 3.949643 16 H 1.083781 2.152207 3.451701 3.949629 2.462797 17 H 3.962562 3.463965 2.149550 1.082592 5.590372 18 S 3.102566 3.232744 2.890049 2.349107 4.963886 19 O 4.147129 4.445220 3.925415 2.942725 6.299205 6 7 8 9 10 6 H 0.000000 7 C 3.457354 0.000000 8 C 4.220510 2.822779 0.000000 9 H 2.111787 4.233097 3.444246 0.000000 10 C 4.925659 2.429440 1.354255 4.604039 0.000000 11 C 4.615530 1.354172 2.437283 4.934658 1.448003 12 H 4.923539 3.911971 1.089255 3.700503 2.134632 13 H 6.008935 3.391928 2.136949 5.556094 1.090162 14 H 5.570520 2.138340 3.397261 6.016131 2.180728 15 O 2.207253 3.613250 4.138694 2.876649 4.783117 16 H 1.811200 2.710280 4.631901 3.734256 4.860732 17 H 3.710817 4.644814 2.705866 1.792946 4.052131 18 S 2.985941 4.359616 3.879870 2.521673 4.804372 19 O 3.692030 5.694069 4.913513 2.809784 6.000503 11 12 13 14 15 11 C 0.000000 12 H 3.437635 0.000000 13 H 2.179469 2.491510 0.000000 14 H 1.087670 4.306828 2.463467 0.000000 15 O 4.562815 4.784507 5.784986 5.468187 0.000000 16 H 4.052874 5.576236 5.923628 4.774957 2.490052 17 H 4.875232 2.453170 4.770891 5.935098 3.730623 18 S 5.013945 4.209148 5.699624 5.993309 1.453929 19 O 6.347564 5.010522 6.850475 7.357972 2.598296 16 17 18 19 16 H 0.000000 17 H 5.024619 0.000000 18 S 3.796539 2.810972 0.000000 19 O 4.849544 3.058561 1.427865 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042820 1.765726 0.851040 2 6 0 -0.885427 0.815483 0.513755 3 6 0 -0.584680 -0.606409 0.646358 4 6 0 0.631507 -1.044362 1.105736 5 1 0 -2.327840 2.264892 -0.248137 6 1 0 0.867177 1.592726 1.533230 7 6 0 -2.130437 1.197385 -0.143468 8 6 0 -1.565646 -1.555287 0.124650 9 1 0 1.247121 -0.468773 1.789178 10 6 0 -2.718753 -1.139578 -0.451143 11 6 0 -3.010574 0.271603 -0.592988 12 1 0 -1.337059 -2.614433 0.236157 13 1 0 -3.457837 -1.848933 -0.824000 14 1 0 -3.947544 0.552975 -1.068324 15 8 0 1.459407 1.186497 -0.553924 16 1 0 -0.066681 2.805223 0.564620 17 1 0 0.889529 -2.095568 1.125611 18 16 0 1.984000 -0.168582 -0.603672 19 8 0 3.255128 -0.651268 -0.167730 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113334 0.6908228 0.5919173 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3132792768 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\da_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000260 -0.000068 0.000052 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372777742859E-02 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 0.9999 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 0.000000565 -0.000000089 0.000000362 2 6 0.000000201 -0.000000601 0.000000470 3 6 -0.000005188 0.000000962 -0.000002593 4 6 0.000010272 -0.000000685 0.000002703 5 1 -0.000000048 -0.000000004 0.000000140 6 1 -0.000000371 0.000000625 -0.000000758 7 6 0.000000262 0.000000890 0.000000128 8 6 0.000001002 0.000000095 0.000000109 9 1 -0.000000688 0.000000498 0.000002257 10 6 -0.000000667 0.000000379 -0.000000379 11 6 0.000000085 -0.000000593 -0.000000244 12 1 -0.000000028 -0.000000027 -0.000000038 13 1 0.000000012 0.000000043 0.000000032 14 1 -0.000000036 -0.000000013 -0.000000029 15 8 -0.000002268 0.000000308 0.000004057 16 1 0.000000910 -0.000000701 -0.000000458 17 1 0.000000259 -0.000000410 -0.000000151 18 16 0.000002583 0.000000904 -0.000011952 19 8 -0.000006857 -0.000001578 0.000006345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011952 RMS 0.000002723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014550 RMS 0.000004011 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 --- -0.04289 0.00550 0.00749 0.00845 0.01060 Eigenvalues --- 0.01412 0.01752 0.01910 0.02241 0.02270 Eigenvalues --- 0.02352 0.02641 0.02813 0.03051 0.03244 Eigenvalues --- 0.03392 0.06004 0.07347 0.08040 0.08730 Eigenvalues --- 0.09340 0.10352 0.10701 0.10941 0.11149 Eigenvalues --- 0.11201 0.13357 0.14755 0.14906 0.16338 Eigenvalues --- 0.18057 0.21305 0.25427 0.26231 0.26414 Eigenvalues --- 0.26591 0.27266 0.27447 0.27688 0.28033 Eigenvalues --- 0.32253 0.39876 0.40531 0.43855 0.44714 Eigenvalues --- 0.49342 0.61235 0.64567 0.68602 0.71116 Eigenvalues --- 0.85118 Eigenvectors required to have negative eigenvalues: R3 D17 D1 D19 D2 1 -0.69765 0.31669 -0.29092 0.25422 -0.23455 R12 R19 A29 D7 A28 1 -0.14941 0.14022 -0.13895 -0.13369 -0.10945 RFO step: Lambda0=3.738970140D-10 Lambda=-1.01420952D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010000 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58993 0.00000 0.00000 -0.00001 -0.00001 2.58992 R2 2.04831 0.00000 0.00000 0.00000 0.00000 2.04830 R3 3.92597 -0.00001 0.00000 0.00009 0.00009 3.92606 R4 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R5 2.75784 0.00000 0.00000 0.00001 0.00001 2.75785 R6 2.75657 0.00000 0.00000 0.00000 0.00000 2.75657 R7 2.59240 0.00001 0.00000 0.00000 0.00000 2.59240 R8 2.76110 0.00000 0.00000 0.00000 0.00000 2.76110 R9 2.05048 0.00000 0.00000 0.00000 0.00000 2.05049 R10 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 4.17110 0.00000 0.00000 0.00002 0.00002 4.17113 R13 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R14 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R15 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R16 2.73633 0.00000 0.00000 0.00000 0.00000 2.73633 R17 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R18 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R19 2.74753 0.00000 0.00000 -0.00001 -0.00001 2.74752 R20 2.69827 0.00000 0.00000 0.00000 0.00000 2.69828 A1 2.16437 0.00000 0.00000 0.00001 0.00001 2.16438 A2 1.67306 -0.00001 0.00000 -0.00002 -0.00002 1.67304 A3 2.13121 0.00001 0.00000 0.00001 0.00001 2.13122 A4 1.97823 0.00000 0.00000 -0.00001 -0.00001 1.97822 A5 1.72904 0.00000 0.00000 -0.00001 -0.00001 1.72903 A6 2.11016 -0.00001 0.00000 0.00000 0.00000 2.11016 A7 2.10299 0.00001 0.00000 0.00000 0.00000 2.10299 A8 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A9 2.12253 0.00000 0.00000 -0.00001 -0.00001 2.12252 A10 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 A11 2.10302 0.00000 0.00000 0.00001 0.00001 2.10303 A12 2.14665 0.00000 0.00000 0.00000 0.00000 2.14665 A13 2.12637 0.00000 0.00000 0.00002 0.00002 2.12639 A14 1.94798 0.00000 0.00000 0.00000 0.00000 1.94798 A15 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A16 2.12387 0.00000 0.00000 0.00000 0.00000 2.12387 A17 2.11724 0.00000 0.00000 0.00000 0.00000 2.11725 A18 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A19 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 A20 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A21 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A22 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A23 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A24 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A25 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A26 2.05843 0.00000 0.00000 0.00000 0.00000 2.05842 A27 2.12823 -0.00001 0.00000 0.00000 0.00000 2.12824 A28 1.87622 0.00000 0.00000 0.00004 0.00004 1.87625 A29 2.24698 0.00000 0.00000 -0.00001 -0.00001 2.24697 D1 -0.39430 0.00000 0.00000 0.00005 0.00005 -0.39425 D2 2.88355 0.00000 0.00000 0.00006 0.00006 2.88361 D3 1.07889 0.00000 0.00000 0.00001 0.00001 1.07890 D4 -1.92644 0.00000 0.00000 0.00002 0.00002 -1.92642 D5 2.90383 0.00000 0.00000 -0.00001 -0.00001 2.90382 D6 -0.10150 0.00000 0.00000 0.00000 0.00000 -0.10150 D7 -0.98851 0.00001 0.00000 0.00007 0.00007 -0.98844 D8 3.13255 0.00001 0.00000 0.00006 0.00006 3.13262 D9 -0.00419 0.00000 0.00000 0.00004 0.00004 -0.00414 D10 -3.02253 0.00000 0.00000 0.00005 0.00005 -3.02249 D11 3.00425 0.00000 0.00000 0.00003 0.00003 3.00428 D12 -0.01410 0.00000 0.00000 0.00004 0.00004 -0.01406 D13 -0.11419 0.00000 0.00000 -0.00004 -0.00004 -0.11423 D14 3.03856 0.00000 0.00000 -0.00005 -0.00005 3.03851 D15 -3.12319 0.00000 0.00000 -0.00003 -0.00003 -3.12323 D16 0.02956 0.00000 0.00000 -0.00004 -0.00004 0.02952 D17 0.49625 0.00000 0.00000 -0.00006 -0.00006 0.49619 D18 -3.04829 0.00000 0.00000 -0.00001 -0.00001 -3.04830 D19 -2.77222 0.00000 0.00000 -0.00007 -0.00007 -2.77229 D20 -0.03357 0.00000 0.00000 -0.00001 -0.00001 -0.03358 D21 -0.01003 0.00000 0.00000 -0.00002 -0.00002 -0.01005 D22 -3.13210 0.00000 0.00000 -0.00001 -0.00001 -3.13211 D23 -3.02983 0.00000 0.00000 -0.00001 -0.00001 -3.02984 D24 0.13130 0.00000 0.00000 -0.00001 -0.00001 0.13129 D25 -0.02044 0.00000 0.00000 0.00001 0.00001 -0.02042 D26 3.12318 0.00000 0.00000 0.00001 0.00001 3.12319 D27 3.13279 0.00000 0.00000 0.00001 0.00001 3.13280 D28 -0.00677 0.00000 0.00000 0.00001 0.00001 -0.00677 D29 0.02013 0.00000 0.00000 -0.00001 -0.00001 0.02013 D30 -3.12234 0.00000 0.00000 0.00000 0.00000 -3.12234 D31 3.14134 0.00000 0.00000 -0.00001 -0.00001 3.14133 D32 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D33 -0.00485 0.00000 0.00000 0.00001 0.00001 -0.00484 D34 3.13480 0.00000 0.00000 0.00001 0.00001 3.13481 D35 3.13759 0.00000 0.00000 0.00000 0.00000 3.13759 D36 -0.00595 0.00000 0.00000 0.00001 0.00001 -0.00594 D37 -1.82075 0.00001 0.00000 0.00042 0.00042 -1.82033 D38 -1.33220 0.00001 0.00000 0.00044 0.00044 -1.33176 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000520 0.001800 YES RMS Displacement 0.000100 0.001200 YES Predicted change in Energy=-4.884099D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3705 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0839 -DE/DX = 0.0 ! ! R3 R(1,15) 2.0775 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0838 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4594 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4587 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3718 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4611 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0851 -DE/DX = 0.0 ! ! R10 R(4,17) 1.0826 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,15) 2.2073 -DE/DX = 0.0 ! ! R13 R(7,11) 1.3542 -DE/DX = 0.0 ! ! R14 R(8,10) 1.3543 -DE/DX = 0.0 ! ! R15 R(8,12) 1.0893 -DE/DX = 0.0 ! ! R16 R(10,11) 1.448 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0902 -DE/DX = 0.0 ! ! R18 R(11,14) 1.0877 -DE/DX = 0.0 ! ! R19 R(15,18) 1.4539 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 124.0093 -DE/DX = 0.0 ! ! A2 A(2,1,15) 95.859 -DE/DX = 0.0 ! ! A3 A(2,1,16) 122.1094 -DE/DX = 0.0 ! ! A4 A(6,1,16) 113.3444 -DE/DX = 0.0 ! ! A5 A(15,1,16) 99.0667 -DE/DX = 0.0 ! ! A6 A(1,2,3) 120.9032 -DE/DX = 0.0 ! ! A7 A(1,2,7) 120.4924 -DE/DX = 0.0 ! ! A8 A(3,2,7) 118.1581 -DE/DX = 0.0 ! ! A9 A(2,3,4) 121.612 -DE/DX = 0.0 ! ! A10 A(2,3,8) 117.5121 -DE/DX = 0.0 ! ! A11 A(4,3,8) 120.4942 -DE/DX = 0.0 ! ! A12 A(3,4,9) 122.9937 -DE/DX = 0.0 ! ! A13 A(3,4,17) 121.8321 -DE/DX = 0.0 ! ! A14 A(9,4,17) 111.6108 -DE/DX = 0.0 ! ! A15 A(2,7,5) 116.999 -DE/DX = 0.0 ! ! A16 A(2,7,11) 121.6887 -DE/DX = 0.0 ! ! A17 A(5,7,11) 121.3092 -DE/DX = 0.0 ! ! A18 A(3,8,10) 121.6095 -DE/DX = 0.0 ! ! A19 A(3,8,12) 117.0022 -DE/DX = 0.0 ! ! A20 A(10,8,12) 121.3786 -DE/DX = 0.0 ! ! A21 A(8,10,11) 120.8244 -DE/DX = 0.0 ! ! A22 A(8,10,13) 121.5297 -DE/DX = 0.0 ! ! A23 A(11,10,13) 117.6459 -DE/DX = 0.0 ! ! A24 A(7,11,10) 120.183 -DE/DX = 0.0 ! ! A25 A(7,11,14) 121.8777 -DE/DX = 0.0 ! ! A26 A(10,11,14) 117.9392 -DE/DX = 0.0 ! ! A27 A(1,15,18) 121.9387 -DE/DX = 0.0 ! ! A28 A(6,15,18) 107.4993 -DE/DX = 0.0 ! ! A29 A(15,18,19) 128.7425 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -22.592 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 165.2152 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 61.8158 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) -110.3769 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) 166.377 -DE/DX = 0.0 ! ! D6 D(16,1,2,7) -5.8157 -DE/DX = 0.0 ! ! D7 D(2,1,15,18) -56.6372 -DE/DX = 0.0 ! ! D8 D(16,1,15,18) 179.4821 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.2398 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) -173.1783 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 172.1307 -DE/DX = 0.0 ! ! D12 D(7,2,3,8) -0.8078 -DE/DX = 0.0 ! ! D13 D(1,2,7,5) -6.5426 -DE/DX = 0.0 ! ! D14 D(1,2,7,11) 174.0968 -DE/DX = 0.0 ! ! D15 D(3,2,7,5) -178.9458 -DE/DX = 0.0 ! ! D16 D(3,2,7,11) 1.6937 -DE/DX = 0.0 ! ! D17 D(2,3,4,9) 28.433 -DE/DX = 0.0 ! ! D18 D(2,3,4,17) -174.6543 -DE/DX = 0.0 ! ! D19 D(8,3,4,9) -158.8364 -DE/DX = 0.0 ! ! D20 D(8,3,4,17) -1.9237 -DE/DX = 0.0 ! ! D21 D(2,3,8,10) -0.5748 -DE/DX = 0.0 ! ! D22 D(2,3,8,12) -179.4558 -DE/DX = 0.0 ! ! D23 D(4,3,8,10) -173.5962 -DE/DX = 0.0 ! ! D24 D(4,3,8,12) 7.5228 -DE/DX = 0.0 ! ! D25 D(2,7,11,10) -1.171 -DE/DX = 0.0 ! ! D26 D(2,7,11,14) 178.945 -DE/DX = 0.0 ! ! D27 D(5,7,11,10) 179.4958 -DE/DX = 0.0 ! ! D28 D(5,7,11,14) -0.3882 -DE/DX = 0.0 ! ! D29 D(3,8,10,11) 1.1535 -DE/DX = 0.0 ! ! D30 D(3,8,10,13) -178.8967 -DE/DX = 0.0 ! ! D31 D(12,8,10,11) 179.9857 -DE/DX = 0.0 ! ! D32 D(12,8,10,13) -0.0645 -DE/DX = 0.0 ! ! D33 D(8,10,11,7) -0.2779 -DE/DX = 0.0 ! ! D34 D(8,10,11,14) 179.6106 -DE/DX = 0.0 ! ! D35 D(13,10,11,7) 179.7704 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) -0.3411 -DE/DX = 0.0 ! ! D37 D(1,15,18,19) -104.3212 -DE/DX = 0.0 ! ! D38 D(6,15,18,19) -76.3295 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030500 1.773843 0.843618 2 6 0 -0.892407 0.818276 0.506725 3 6 0 -0.588696 -0.601644 0.653009 4 6 0 0.625102 -1.032420 1.125307 5 1 0 -2.332918 2.257411 -0.277902 6 1 0 0.849998 1.608655 1.533553 7 6 0 -2.133329 1.191345 -0.163183 8 6 0 -1.562888 -1.557467 0.131283 9 1 0 1.233745 -0.449637 1.808897 10 6 0 -2.712638 -1.149679 -0.456755 11 6 0 -3.007321 0.259482 -0.612126 12 1 0 -1.332192 -2.615029 0.253015 13 1 0 -3.446791 -1.864107 -0.829670 14 1 0 -3.941346 0.534360 -1.096960 15 8 0 1.459622 1.187531 -0.545624 16 1 0 -0.079695 2.810707 0.548065 17 1 0 0.885923 -2.082687 1.155578 18 16 0 1.988405 -0.166384 -0.580474 19 8 0 3.257452 -0.641920 -0.130826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370534 0.000000 3 C 2.462250 1.459387 0.000000 4 C 2.882363 2.471953 1.371839 0.000000 5 H 2.660335 2.182159 3.476075 4.641322 0.000000 6 H 1.083917 2.171417 2.780400 2.681887 3.719302 7 C 2.456645 1.458712 2.503371 3.770183 1.090639 8 C 3.760842 2.496928 1.461110 2.459890 3.913269 9 H 2.706184 2.797102 2.163441 1.085070 4.940033 10 C 4.214589 2.848575 2.458261 3.695563 3.432848 11 C 3.693350 2.457018 2.862141 4.228733 2.135005 12 H 4.633350 3.470642 2.183231 2.663934 5.002399 13 H 5.303407 3.937766 3.458447 4.592816 4.304889 14 H 4.591048 3.456652 3.948817 5.314671 2.495357 15 O 2.077534 2.603043 2.972117 2.901141 3.949643 16 H 1.083781 2.152207 3.451701 3.949629 2.462797 17 H 3.962562 3.463965 2.149550 1.082592 5.590372 18 S 3.102566 3.232744 2.890049 2.349107 4.963886 19 O 4.147129 4.445220 3.925415 2.942725 6.299205 6 7 8 9 10 6 H 0.000000 7 C 3.457354 0.000000 8 C 4.220510 2.822779 0.000000 9 H 2.111787 4.233097 3.444246 0.000000 10 C 4.925659 2.429440 1.354255 4.604039 0.000000 11 C 4.615530 1.354172 2.437283 4.934658 1.448003 12 H 4.923539 3.911971 1.089255 3.700503 2.134632 13 H 6.008935 3.391928 2.136949 5.556094 1.090162 14 H 5.570520 2.138340 3.397261 6.016131 2.180728 15 O 2.207253 3.613250 4.138694 2.876649 4.783117 16 H 1.811200 2.710280 4.631901 3.734256 4.860732 17 H 3.710817 4.644814 2.705866 1.792946 4.052131 18 S 2.985941 4.359616 3.879870 2.521673 4.804372 19 O 3.692030 5.694069 4.913513 2.809784 6.000503 11 12 13 14 15 11 C 0.000000 12 H 3.437635 0.000000 13 H 2.179469 2.491510 0.000000 14 H 1.087670 4.306828 2.463467 0.000000 15 O 4.562815 4.784507 5.784986 5.468187 0.000000 16 H 4.052874 5.576236 5.923628 4.774957 2.490052 17 H 4.875232 2.453170 4.770891 5.935098 3.730623 18 S 5.013945 4.209148 5.699624 5.993309 1.453929 19 O 6.347564 5.010522 6.850475 7.357972 2.598296 16 17 18 19 16 H 0.000000 17 H 5.024619 0.000000 18 S 3.796539 2.810972 0.000000 19 O 4.849544 3.058561 1.427865 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042820 1.765726 0.851040 2 6 0 -0.885427 0.815483 0.513755 3 6 0 -0.584680 -0.606409 0.646358 4 6 0 0.631507 -1.044362 1.105736 5 1 0 -2.327840 2.264892 -0.248137 6 1 0 0.867177 1.592726 1.533230 7 6 0 -2.130437 1.197385 -0.143468 8 6 0 -1.565646 -1.555287 0.124650 9 1 0 1.247121 -0.468773 1.789178 10 6 0 -2.718753 -1.139578 -0.451143 11 6 0 -3.010574 0.271603 -0.592988 12 1 0 -1.337059 -2.614433 0.236157 13 1 0 -3.457837 -1.848933 -0.824000 14 1 0 -3.947544 0.552975 -1.068324 15 8 0 1.459407 1.186497 -0.553924 16 1 0 -0.066681 2.805223 0.564620 17 1 0 0.889529 -2.095568 1.125611 18 16 0 1.984000 -0.168582 -0.603672 19 8 0 3.255128 -0.651268 -0.167730 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113334 0.6908228 0.5919173 ********************************************************************** 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 -- -1.16874 -1.10168 -1.08057 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77589 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56140 -0.54490 Alpha occ. eigenvalues -- -0.54018 -0.53152 -0.51863 -0.51312 -0.49682 Alpha occ. eigenvalues -- -0.48166 -0.45780 -0.44367 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40142 -0.38039 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03063 0.04074 Alpha virt. eigenvalues -- 0.08867 0.10092 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17959 0.18551 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23445 0.27922 0.28862 Alpha virt. eigenvalues -- 0.29452 0.29986 0.33107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16874 -1.10168 -1.08057 -1.01845 -0.99243 1 1 C 1S 0.03901 0.20250 0.00417 -0.35195 0.29784 2 1PX 0.00704 -0.05691 0.03670 0.04905 -0.08986 3 1PY -0.02375 -0.08028 0.00044 0.08843 -0.01652 4 1PZ -0.00396 -0.02787 -0.00589 0.00473 -0.03659 5 2 C 1S 0.04701 0.38663 -0.09387 -0.29619 0.27746 6 1PX 0.02074 -0.01401 0.05370 -0.17128 -0.05058 7 1PY -0.01160 -0.05883 0.02785 -0.02850 0.20612 8 1PZ 0.00198 -0.02346 0.01598 -0.07352 -0.03552 9 3 C 1S 0.06746 0.38693 -0.10607 -0.27093 -0.31980 10 1PX 0.02934 -0.04237 0.05036 -0.15111 -0.04395 11 1PY 0.00787 0.04434 0.00587 -0.07189 0.19087 12 1PZ -0.00164 -0.03435 0.01766 -0.06425 -0.00617 13 4 C 1S 0.09245 0.17712 -0.02938 -0.29954 -0.30794 14 1PX 0.01508 -0.09345 0.01916 0.07319 0.10421 15 1PY 0.02790 0.04498 0.00929 -0.06395 0.01430 16 1PZ -0.02720 -0.03525 0.00459 0.01836 0.03989 17 5 H 1S 0.00348 0.09743 -0.04403 0.02715 0.18068 18 6 H 1S 0.03050 0.07831 0.01717 -0.15475 0.09023 19 7 C 1S 0.01234 0.31330 -0.14642 0.12577 0.39192 20 1PX 0.00714 0.03504 0.00818 -0.14047 0.02508 21 1PY -0.00487 -0.10195 0.05337 -0.09071 0.00508 22 1PZ 0.00258 0.01688 0.00182 -0.06991 0.01299 23 8 C 1S 0.02043 0.31351 -0.15235 0.15300 -0.36896 24 1PX 0.01010 -0.00934 0.02580 -0.16206 -0.04616 25 1PY 0.00877 0.11233 -0.04613 0.01500 -0.01341 26 1PZ 0.00328 -0.00476 0.01082 -0.07969 -0.02224 27 9 H 1S 0.05519 0.06383 -0.00560 -0.13607 -0.09488 28 10 C 1S 0.00815 0.29037 -0.16795 0.37550 -0.14892 29 1PX 0.00531 0.08266 -0.03734 0.01594 -0.09562 30 1PY 0.00230 0.06403 -0.03372 0.06207 0.10133 31 1PZ 0.00229 0.04143 -0.01941 0.00851 -0.04710 32 11 C 1S 0.00692 0.28445 -0.16344 0.35599 0.19451 33 1PX 0.00475 0.10052 -0.04690 0.03778 0.05233 34 1PY -0.00079 -0.01982 0.01453 -0.06050 0.13276 35 1PZ 0.00206 0.05061 -0.02435 0.01931 0.02718 36 12 H 1S 0.00777 0.09559 -0.04691 0.04018 -0.16973 37 13 H 1S 0.00148 0.08375 -0.05255 0.14490 -0.06085 38 14 H 1S 0.00115 0.08086 -0.05038 0.13529 0.07826 39 15 O 1S 0.40301 0.17239 0.59204 0.15133 0.03338 40 1PX 0.10522 -0.01915 0.04834 0.06493 -0.01665 41 1PY -0.21446 -0.04581 -0.17577 -0.05215 0.01446 42 1PZ 0.01634 0.01603 -0.00722 -0.04664 0.01550 43 16 H 1S 0.00919 0.06775 0.00090 -0.12344 0.14049 44 17 H 1S 0.03372 0.05444 -0.01882 -0.10069 -0.13833 45 18 S 1S 0.62414 -0.03479 0.04121 0.03668 -0.00784 46 1PX 0.15326 -0.15563 -0.28713 0.00746 0.03909 47 1PY 0.12469 0.09544 0.32011 0.08974 0.01915 48 1PZ 0.11724 -0.01002 -0.05766 -0.04703 -0.01499 49 1D 0 -0.05506 0.00333 -0.01127 -0.01131 -0.00327 50 1D+1 0.02964 -0.01632 -0.02714 0.00320 0.00484 51 1D-1 -0.01114 0.00664 0.01361 0.00006 0.00207 52 1D+2 0.00546 -0.02480 -0.07263 -0.01774 0.00298 53 1D-2 -0.07480 0.00616 -0.00817 -0.01074 -0.00621 54 19 O 1S 0.47654 -0.24411 -0.49696 -0.03440 0.04952 55 1PX -0.23624 0.07415 0.13656 0.01029 -0.00386 56 1PY 0.11709 -0.02569 -0.02514 0.01212 0.00986 57 1PZ -0.06826 0.03242 0.05099 -0.00947 -0.00913 6 7 8 9 10 O O O O O Eigenvalues -- -0.90568 -0.84891 -0.77589 -0.74768 -0.71678 1 1 C 1S 0.37823 0.26301 -0.15397 -0.11642 0.20961 2 1PX -0.01655 0.09877 -0.03092 -0.14312 0.11432 3 1PY 0.00056 0.04045 -0.18317 -0.06416 0.09306 4 1PZ -0.00078 0.05377 0.00329 -0.01971 0.09786 5 2 C 1S 0.10520 -0.20154 0.22711 0.13988 -0.15583 6 1PX 0.14442 0.18321 0.10339 -0.08941 0.12489 7 1PY 0.13546 0.11252 -0.28261 0.08293 -0.06003 8 1PZ 0.06294 0.08343 0.06120 -0.03756 0.06835 9 3 C 1S -0.15305 -0.16658 0.20028 -0.16259 0.13016 10 1PX -0.14890 0.23832 -0.02315 0.05168 -0.10685 11 1PY 0.04240 -0.03092 0.31806 0.09738 -0.10793 12 1PZ -0.06095 0.10572 0.00150 0.00067 -0.07645 13 4 C 1S -0.32729 0.32717 -0.16772 0.10092 -0.24095 14 1PX 0.03948 0.09167 -0.07834 0.16433 -0.11444 15 1PY 0.00042 0.01057 0.15468 0.00907 0.03072 16 1PZ 0.01143 0.05289 -0.03181 0.01547 -0.11700 17 5 H 1S -0.12272 -0.06708 -0.24895 0.04954 -0.06184 18 6 H 1S 0.16103 0.18875 -0.07484 -0.11664 0.17107 19 7 C 1S -0.29640 -0.17198 -0.28256 0.08109 -0.10916 20 1PX 0.14322 -0.15734 0.06828 0.15534 -0.19429 21 1PY 0.05004 -0.02312 -0.18796 0.05886 -0.06537 22 1PZ 0.07049 -0.08486 0.03766 0.08280 -0.10094 23 8 C 1S 0.26835 -0.20910 -0.29715 -0.04866 0.12729 24 1PX -0.17805 -0.11897 -0.02562 -0.16422 0.19339 25 1PY -0.03351 -0.05228 0.20079 -0.04616 0.03842 26 1PZ -0.08746 -0.06515 -0.00814 -0.09060 0.09389 27 9 H 1S -0.12881 0.21035 -0.07593 0.10791 -0.17718 28 10 C 1S 0.30815 0.26576 0.10560 0.14540 -0.19176 29 1PX 0.08558 -0.18383 -0.14761 -0.00134 0.05210 30 1PY -0.16065 0.08741 0.17029 -0.11660 0.12763 31 1PZ 0.04255 -0.09418 -0.07208 -0.00368 0.02522 32 11 C 1S -0.25340 0.30966 0.09793 -0.16777 0.18873 33 1PX -0.03508 -0.12680 -0.06213 0.05787 -0.07495 34 1PY -0.20857 -0.13698 -0.22854 -0.06904 0.10495 35 1PZ -0.01926 -0.06664 -0.03096 0.02954 -0.03904 36 12 H 1S 0.11189 -0.08051 -0.25494 -0.02146 0.06552 37 13 H 1S 0.15552 0.17756 0.05645 0.11267 -0.16631 38 14 H 1S -0.12190 0.19838 0.04968 -0.12427 0.15278 39 15 O 1S 0.05049 -0.04619 -0.03666 -0.41146 -0.30344 40 1PX -0.03124 -0.04679 0.00922 0.08624 0.05598 41 1PY 0.03599 0.02006 -0.03588 -0.24659 -0.16209 42 1PZ 0.03222 0.06666 -0.02039 -0.03958 0.01664 43 16 H 1S 0.17366 0.12867 -0.17567 -0.08342 0.13065 44 17 H 1S -0.14469 0.15787 -0.17707 0.06744 -0.15042 45 18 S 1S -0.03711 0.01420 0.00792 0.41393 0.31696 46 1PX 0.04396 -0.04525 0.00498 -0.07478 -0.00701 47 1PY 0.01866 -0.04692 0.01637 -0.03754 -0.00532 48 1PZ -0.01789 0.06678 -0.02189 0.00019 -0.04346 49 1D 0 -0.00343 0.01118 -0.00360 0.00861 -0.00013 50 1D+1 0.00511 -0.00717 0.00103 -0.00660 -0.00163 51 1D-1 0.00400 0.00232 0.00041 -0.00336 0.00608 52 1D+2 0.00529 0.00477 0.00184 -0.00833 0.00241 53 1D-2 -0.00601 0.00886 -0.00420 0.00765 0.00220 54 19 O 1S 0.06760 -0.04543 0.00983 -0.41213 -0.29641 55 1PX 0.00663 -0.01564 0.00521 -0.19169 -0.15649 56 1PY 0.00846 -0.01254 0.00731 0.05160 0.06851 57 1PZ -0.00956 0.02528 -0.01153 -0.04632 -0.07746 11 12 13 14 15 O O O O O Eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56140 -0.54490 1 1 C 1S 0.05904 -0.05716 -0.02329 0.05253 -0.03550 2 1PX 0.23428 0.18033 -0.20857 -0.08217 0.13002 3 1PY 0.11898 -0.26778 -0.27719 0.01641 0.03434 4 1PZ 0.09853 0.13155 -0.08000 0.24770 0.06109 5 2 C 1S -0.09592 -0.01551 0.21244 0.01718 0.06750 6 1PX -0.11848 0.18831 0.11581 -0.07684 -0.14036 7 1PY -0.14141 -0.20249 0.13187 0.00399 -0.14857 8 1PZ -0.05575 0.10835 0.04903 0.23939 0.02317 9 3 C 1S -0.10299 -0.02735 -0.21072 -0.00371 0.03514 10 1PX -0.15025 0.07587 -0.14926 -0.06063 -0.17249 11 1PY 0.07304 0.27014 0.03601 0.01857 0.08692 12 1PZ -0.06407 0.05655 -0.06073 0.23564 0.05458 13 4 C 1S 0.07088 -0.06154 0.02578 0.06328 -0.01150 14 1PX 0.25879 0.06939 0.28163 -0.06735 0.09023 15 1PY -0.00763 0.30595 -0.17538 0.00301 -0.04046 16 1PZ 0.12400 0.06829 0.11836 0.26246 0.15588 17 5 H 1S -0.17838 0.10809 -0.25044 -0.03103 0.00011 18 6 H 1S 0.18784 0.15699 -0.12322 0.08729 0.08500 19 7 C 1S -0.00206 0.07564 -0.17456 -0.00558 0.01403 20 1PX -0.00480 -0.25131 0.03362 -0.08452 0.05737 21 1PY -0.27970 0.06211 -0.22374 -0.04685 0.00833 22 1PZ -0.00071 -0.12404 0.01629 0.08626 0.08613 23 8 C 1S -0.00751 0.07971 0.17719 0.00424 0.00148 24 1PX -0.12527 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-0.01022 44 17 H 1S 0.07757 -0.20236 0.17716 0.01969 0.04168 45 18 S 1S -0.00361 -0.03347 -0.02013 -0.07740 -0.01232 46 1PX -0.01563 -0.05017 -0.02915 0.20603 0.31407 47 1PY -0.03578 0.00322 -0.01830 0.30811 -0.12385 48 1PZ 0.10654 0.12520 0.02459 -0.27362 0.02473 49 1D 0 0.01296 0.00984 0.00221 -0.01954 0.00900 50 1D+1 -0.00109 -0.00386 0.00299 -0.01031 0.02039 51 1D-1 0.00620 0.01343 -0.00594 -0.00225 -0.00239 52 1D+2 0.00130 0.00340 -0.00630 -0.03315 0.04816 53 1D-2 0.00734 -0.00049 -0.00742 0.03787 0.02842 54 19 O 1S -0.03598 0.03205 0.02087 0.06368 -0.31546 55 1PX -0.04657 0.01052 0.00255 0.27860 -0.38458 56 1PY -0.00607 -0.00709 -0.03693 0.20125 0.17812 57 1PZ 0.05935 0.09075 0.04089 -0.17372 -0.19001 16 17 18 19 20 O O O O O Eigenvalues -- -0.54018 -0.53152 -0.51863 -0.51312 -0.49682 1 1 C 1S -0.02897 -0.02076 -0.01275 -0.02966 -0.03302 2 1PX 0.12095 -0.11885 -0.16013 -0.17490 0.02599 3 1PY 0.07114 -0.04012 -0.19326 0.42928 -0.11923 4 1PZ 0.10511 -0.05702 -0.09982 -0.26520 0.13862 5 2 C 1S 0.02507 -0.03890 -0.03185 -0.00671 -0.05852 6 1PX -0.20672 0.13896 0.14176 -0.08177 -0.13449 7 1PY -0.06147 0.03759 0.26099 -0.05180 0.17110 8 1PZ -0.04432 0.09127 0.04454 -0.11530 0.11269 9 3 C 1S 0.02191 0.05036 -0.03270 0.02935 -0.03621 10 1PX -0.19945 -0.19945 0.21622 0.09595 -0.00942 11 1PY -0.03162 -0.01130 -0.16548 0.11222 -0.15913 12 1PZ -0.06471 -0.05142 0.09518 0.05435 0.16815 13 4 C 1S -0.04930 0.01753 0.00554 0.03640 -0.03574 14 1PX 0.14349 0.15049 -0.23130 0.02179 -0.04190 15 1PY 0.00276 0.00559 0.08242 0.42868 0.35495 16 1PZ 0.06612 0.12164 -0.08427 0.12041 0.14598 17 5 H 1S 0.04869 0.29748 -0.00167 -0.11613 0.09893 18 6 H 1S 0.11009 -0.09510 -0.11411 -0.27052 0.09135 19 7 C 1S 0.02202 -0.06571 -0.00339 -0.07175 0.04171 20 1PX 0.15981 -0.05983 -0.04458 0.07654 0.06095 21 1PY 0.09068 0.44764 -0.00647 -0.10645 0.13167 22 1PZ 0.11883 -0.02131 -0.03989 -0.00667 0.19122 23 8 C 1S 0.02207 0.06662 0.00117 0.05272 0.06195 24 1PX 0.19068 -0.11510 -0.05735 -0.08157 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0.02401 -0.09943 -0.26708 -0.26889 45 18 S 1S -0.08460 -0.01278 -0.09967 -0.00939 0.04063 46 1PX -0.06161 0.02729 0.21436 0.00939 -0.10208 47 1PY 0.22075 -0.00731 0.14114 0.03329 -0.15831 48 1PZ 0.34476 0.01218 0.26329 0.04896 -0.03995 49 1D 0 0.02518 0.00338 0.01994 0.01324 -0.00744 50 1D+1 0.00741 0.00589 0.02288 0.00838 -0.00145 51 1D-1 0.03560 -0.00643 0.02979 -0.00829 -0.01526 52 1D+2 -0.04121 0.00034 0.02528 0.00631 -0.00607 53 1D-2 0.03920 0.00125 0.06339 0.01590 -0.05733 54 19 O 1S 0.08899 -0.02424 -0.14029 -0.00533 0.01099 55 1PX 0.13391 -0.03733 -0.13287 -0.00414 -0.10334 56 1PY 0.13587 0.01141 0.36537 0.06506 -0.26202 57 1PZ 0.40532 0.00889 0.15483 0.07315 -0.04534 21 22 23 24 25 O O O O O Eigenvalues -- -0.48166 -0.45780 -0.44367 -0.43621 -0.42762 1 1 C 1S 0.01492 0.04255 0.02820 -0.02434 0.01001 2 1PX -0.19530 -0.17646 -0.12804 0.02841 0.08276 3 1PY 0.11367 -0.04570 0.02183 0.15769 -0.05382 4 1PZ 0.01102 -0.19486 0.22475 -0.05623 0.10286 5 2 C 1S 0.01852 -0.06403 0.00564 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0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 S 0.000000 19 O 6.633156 Mulliken charges: 1 1 C -0.089197 2 C -0.142518 3 C 0.204491 4 C -0.543435 5 H 0.143324 6 H 0.147594 7 C -0.069793 8 C -0.259781 9 H 0.178573 10 C -0.055115 11 C -0.221128 12 H 0.160584 13 H 0.141274 14 H 0.154485 15 O -0.638792 16 H 0.147765 17 H 0.176688 18 S 1.198139 19 O -0.633156 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.206161 2 C -0.142518 3 C 0.204491 4 C -0.188174 7 C 0.073530 8 C -0.099197 10 C 0.086159 11 C -0.066643 15 O -0.638792 18 S 1.198139 19 O -0.633156 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8203 Y= 0.5582 Z= -0.3796 Tot= 2.9000 N-N= 3.373132792768D+02 E-N=-6.031433382636D+02 KE=-3.430468265215D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168738 -0.903624 2 O -1.101676 -1.079819 3 O -1.080571 -0.893097 4 O -1.018450 -1.014052 5 O -0.992434 -1.003334 6 O -0.905683 -0.908853 7 O -0.848906 -0.859792 8 O -0.775895 -0.777237 9 O -0.747676 -0.660443 10 O -0.716777 -0.679376 11 O -0.636858 -0.621372 12 O -0.613534 -0.578998 13 O -0.593757 -0.609628 14 O -0.561403 -0.453667 15 O -0.544896 -0.420809 16 O -0.540177 -0.425684 17 O -0.531518 -0.525534 18 O -0.518629 -0.427122 19 O -0.513118 -0.530807 20 O -0.496816 -0.469519 21 O -0.481659 -0.445767 22 O -0.457805 -0.442639 23 O -0.443669 -0.332505 24 O -0.436214 -0.436613 25 O -0.427618 -0.277559 26 O -0.401417 -0.384035 27 O -0.380391 -0.366198 28 O -0.343878 -0.288715 29 O -0.312834 -0.335543 30 V -0.038822 -0.289050 31 V -0.013122 -0.177983 32 V 0.022817 -0.163542 33 V 0.030634 -0.239005 34 V 0.040737 -0.195666 35 V 0.088666 -0.205882 36 V 0.100919 -0.068863 37 V 0.138643 -0.214490 38 V 0.140114 -0.210253 39 V 0.156065 -0.225794 40 V 0.165490 -0.197083 41 V 0.179587 -0.216207 42 V 0.185506 -0.207824 43 V 0.189863 -0.214368 44 V 0.203150 -0.217395 45 V 0.205691 -0.239002 46 V 0.209843 -0.244567 47 V 0.210879 -0.255898 48 V 0.212359 -0.238427 49 V 0.219695 -0.221971 50 V 0.221229 -0.212582 51 V 0.222686 -0.224492 52 V 0.234451 -0.256045 53 V 0.279223 -0.063805 54 V 0.288625 -0.119637 55 V 0.294518 -0.095717 56 V 0.299864 -0.102748 57 V 0.331070 -0.035813 Total kinetic energy from orbitals=-3.430468265215D+01 1|1| IMPERIAL COLLEGE-CHWS-272|FTS|RPM6|ZDO|C8H8O2S1|AD5215|29-Nov-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine gfprint pop=full||Title Card Required||0,1|C,0.0304996643, 1.7738433596,0.8436177415|C,-0.8924073294,0.818275584,0.5067245658|C,- 0.5886964949,-0.6016442474,0.6530088795|C,0.6251023133,-1.0324197389,1 .1253073071|H,-2.3329175538,2.2574112738,-0.2779017633|H,0.8499979862, 1.6086551034,1.5335532295|C,-2.1333286083,1.1913449237,-0.1631826436|C ,-1.5628876635,-1.5574668127,0.1312834284|H,1.2337454807,-0.4496374761 ,1.8088966319|C,-2.7126383958,-1.1496793841,-0.4567545097|C,-3.0073213 509,0.2594817592,-0.6121255406|H,-1.3321919043,-2.6150285042,0.2530154 373|H,-3.4467909681,-1.8641065193,-0.8296703066|H,-3.9413463527,0.5343 595068,-1.0969601895|O,1.4596224464,1.1875309233,-0.5456243919|H,-0.07 96951539,2.8107070974,0.5480653628|H,0.8859232705,-2.0826871405,1.1555 779986|S,1.9884051777,-0.1663838448,-0.5804740111|O,3.2574524364,-0.64 19198633,-0.1308262262||Version=EM64W-G09RevD.01|State=1-A|HF=-0.00372 78|RMSD=4.550e-009|RMSF=2.723e-006|Dipole=-1.1090137,0.2152092,-0.1597 284|PG=C01 [X(C8H8O2S1)]||@ I HAVE NOT FAILED, I HAVE ONLY DISCOVERED 10,000 WAYS THAT DIDN'T WORK. -- THOMAS A. EDISON Job cpu time: 0 days 0 hours 0 minutes 48.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 29 16:04:35 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\da_ts_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0304996643,1.7738433596,0.8436177415 C,0,-0.8924073294,0.818275584,0.5067245658 C,0,-0.5886964949,-0.6016442474,0.6530088795 C,0,0.6251023133,-1.0324197389,1.1253073071 H,0,-2.3329175538,2.2574112738,-0.2779017633 H,0,0.8499979862,1.6086551034,1.5335532295 C,0,-2.1333286083,1.1913449237,-0.1631826436 C,0,-1.5628876635,-1.5574668127,0.1312834284 H,0,1.2337454807,-0.4496374761,1.8088966319 C,0,-2.7126383958,-1.1496793841,-0.4567545097 C,0,-3.0073213509,0.2594817592,-0.6121255406 H,0,-1.3321919043,-2.6150285042,0.2530154373 H,0,-3.4467909681,-1.8641065193,-0.8296703066 H,0,-3.9413463527,0.5343595068,-1.0969601895 O,0,1.4596224464,1.1875309233,-0.5456243919 H,0,-0.0796951539,2.8107070974,0.5480653628 H,0,0.8859232705,-2.0826871405,1.1555779986 S,0,1.9884051777,-0.1663838448,-0.5804740111 O,0,3.2574524364,-0.6419198633,-0.1308262262 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3705 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0839 calculate D2E/DX2 analytically ! ! R3 R(1,15) 2.0775 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.0838 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4594 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4587 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3718 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4611 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0851 calculate D2E/DX2 analytically ! ! R10 R(4,17) 1.0826 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,15) 2.2073 calculate D2E/DX2 analytically ! ! R13 R(7,11) 1.3542 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.3543 calculate D2E/DX2 analytically ! ! R15 R(8,12) 1.0893 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.448 calculate D2E/DX2 analytically ! ! R17 R(10,13) 1.0902 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.0877 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.4539 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.4279 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 124.0093 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 95.859 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 122.1094 calculate D2E/DX2 analytically ! ! A4 A(6,1,16) 113.3444 calculate D2E/DX2 analytically ! ! A5 A(15,1,16) 99.0667 calculate D2E/DX2 analytically ! ! A6 A(1,2,3) 120.9032 calculate D2E/DX2 analytically ! ! A7 A(1,2,7) 120.4924 calculate D2E/DX2 analytically ! ! A8 A(3,2,7) 118.1581 calculate D2E/DX2 analytically ! ! A9 A(2,3,4) 121.612 calculate D2E/DX2 analytically ! ! A10 A(2,3,8) 117.5121 calculate D2E/DX2 analytically ! ! A11 A(4,3,8) 120.4942 calculate D2E/DX2 analytically ! ! A12 A(3,4,9) 122.9937 calculate D2E/DX2 analytically ! ! A13 A(3,4,17) 121.8321 calculate D2E/DX2 analytically ! ! A14 A(9,4,17) 111.6108 calculate D2E/DX2 analytically ! ! A15 A(2,7,5) 116.999 calculate D2E/DX2 analytically ! ! A16 A(2,7,11) 121.6887 calculate D2E/DX2 analytically ! ! A17 A(5,7,11) 121.3092 calculate D2E/DX2 analytically ! ! A18 A(3,8,10) 121.6095 calculate D2E/DX2 analytically ! ! A19 A(3,8,12) 117.0022 calculate D2E/DX2 analytically ! ! A20 A(10,8,12) 121.3786 calculate D2E/DX2 analytically ! ! A21 A(8,10,11) 120.8244 calculate D2E/DX2 analytically ! ! A22 A(8,10,13) 121.5297 calculate D2E/DX2 analytically ! ! A23 A(11,10,13) 117.6459 calculate D2E/DX2 analytically ! ! A24 A(7,11,10) 120.183 calculate D2E/DX2 analytically ! ! A25 A(7,11,14) 121.8777 calculate D2E/DX2 analytically ! ! A26 A(10,11,14) 117.9392 calculate D2E/DX2 analytically ! ! A27 A(1,15,18) 121.9387 calculate D2E/DX2 analytically ! ! A28 A(6,15,18) 107.4993 calculate D2E/DX2 analytically ! ! A29 A(15,18,19) 128.7425 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -22.592 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 165.2152 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) 61.8158 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,7) -110.3769 calculate D2E/DX2 analytically ! ! D5 D(16,1,2,3) 166.377 calculate D2E/DX2 analytically ! ! D6 D(16,1,2,7) -5.8157 calculate D2E/DX2 analytically ! ! D7 D(2,1,15,18) -56.6372 calculate D2E/DX2 analytically ! ! D8 D(16,1,15,18) 179.4821 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.2398 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,8) -173.1783 calculate D2E/DX2 analytically ! ! D11 D(7,2,3,4) 172.1307 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,8) -0.8078 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,5) -6.5426 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,11) 174.0968 calculate D2E/DX2 analytically ! ! D15 D(3,2,7,5) -178.9458 calculate D2E/DX2 analytically ! ! D16 D(3,2,7,11) 1.6937 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,9) 28.433 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,17) -174.6543 calculate D2E/DX2 analytically ! ! D19 D(8,3,4,9) -158.8364 calculate D2E/DX2 analytically ! ! D20 D(8,3,4,17) -1.9237 calculate D2E/DX2 analytically ! ! D21 D(2,3,8,10) -0.5748 calculate D2E/DX2 analytically ! ! D22 D(2,3,8,12) -179.4558 calculate D2E/DX2 analytically ! ! D23 D(4,3,8,10) -173.5962 calculate D2E/DX2 analytically ! ! D24 D(4,3,8,12) 7.5228 calculate D2E/DX2 analytically ! ! D25 D(2,7,11,10) -1.171 calculate D2E/DX2 analytically ! ! D26 D(2,7,11,14) 178.945 calculate D2E/DX2 analytically ! ! D27 D(5,7,11,10) 179.4958 calculate D2E/DX2 analytically ! ! D28 D(5,7,11,14) -0.3882 calculate D2E/DX2 analytically ! ! D29 D(3,8,10,11) 1.1535 calculate D2E/DX2 analytically ! ! D30 D(3,8,10,13) -178.8967 calculate D2E/DX2 analytically ! ! D31 D(12,8,10,11) 179.9857 calculate D2E/DX2 analytically ! ! D32 D(12,8,10,13) -0.0645 calculate D2E/DX2 analytically ! ! D33 D(8,10,11,7) -0.2779 calculate D2E/DX2 analytically ! ! D34 D(8,10,11,14) 179.6106 calculate D2E/DX2 analytically ! ! D35 D(13,10,11,7) 179.7704 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,14) -0.3411 calculate D2E/DX2 analytically ! ! D37 D(1,15,18,19) -104.3212 calculate D2E/DX2 analytically ! ! D38 D(6,15,18,19) -76.3295 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030500 1.773843 0.843618 2 6 0 -0.892407 0.818276 0.506725 3 6 0 -0.588696 -0.601644 0.653009 4 6 0 0.625102 -1.032420 1.125307 5 1 0 -2.332918 2.257411 -0.277902 6 1 0 0.849998 1.608655 1.533553 7 6 0 -2.133329 1.191345 -0.163183 8 6 0 -1.562888 -1.557467 0.131283 9 1 0 1.233745 -0.449637 1.808897 10 6 0 -2.712638 -1.149679 -0.456755 11 6 0 -3.007321 0.259482 -0.612126 12 1 0 -1.332192 -2.615029 0.253015 13 1 0 -3.446791 -1.864107 -0.829670 14 1 0 -3.941346 0.534360 -1.096960 15 8 0 1.459622 1.187531 -0.545624 16 1 0 -0.079695 2.810707 0.548065 17 1 0 0.885923 -2.082687 1.155578 18 16 0 1.988405 -0.166384 -0.580474 19 8 0 3.257452 -0.641920 -0.130826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370534 0.000000 3 C 2.462250 1.459387 0.000000 4 C 2.882363 2.471953 1.371839 0.000000 5 H 2.660335 2.182159 3.476075 4.641322 0.000000 6 H 1.083917 2.171417 2.780400 2.681887 3.719302 7 C 2.456645 1.458712 2.503371 3.770183 1.090639 8 C 3.760842 2.496928 1.461110 2.459890 3.913269 9 H 2.706184 2.797102 2.163441 1.085070 4.940033 10 C 4.214589 2.848575 2.458261 3.695563 3.432848 11 C 3.693350 2.457018 2.862141 4.228733 2.135005 12 H 4.633350 3.470642 2.183231 2.663934 5.002399 13 H 5.303407 3.937766 3.458447 4.592816 4.304889 14 H 4.591048 3.456652 3.948817 5.314671 2.495357 15 O 2.077534 2.603043 2.972117 2.901141 3.949643 16 H 1.083781 2.152207 3.451701 3.949629 2.462797 17 H 3.962562 3.463965 2.149550 1.082592 5.590372 18 S 3.102566 3.232744 2.890049 2.349107 4.963886 19 O 4.147129 4.445220 3.925415 2.942725 6.299205 6 7 8 9 10 6 H 0.000000 7 C 3.457354 0.000000 8 C 4.220510 2.822779 0.000000 9 H 2.111787 4.233097 3.444246 0.000000 10 C 4.925659 2.429440 1.354255 4.604039 0.000000 11 C 4.615530 1.354172 2.437283 4.934658 1.448003 12 H 4.923539 3.911971 1.089255 3.700503 2.134632 13 H 6.008935 3.391928 2.136949 5.556094 1.090162 14 H 5.570520 2.138340 3.397261 6.016131 2.180728 15 O 2.207253 3.613250 4.138694 2.876649 4.783117 16 H 1.811200 2.710280 4.631901 3.734256 4.860732 17 H 3.710817 4.644814 2.705866 1.792946 4.052131 18 S 2.985941 4.359616 3.879870 2.521673 4.804372 19 O 3.692030 5.694069 4.913513 2.809784 6.000503 11 12 13 14 15 11 C 0.000000 12 H 3.437635 0.000000 13 H 2.179469 2.491510 0.000000 14 H 1.087670 4.306828 2.463467 0.000000 15 O 4.562815 4.784507 5.784986 5.468187 0.000000 16 H 4.052874 5.576236 5.923628 4.774957 2.490052 17 H 4.875232 2.453170 4.770891 5.935098 3.730623 18 S 5.013945 4.209148 5.699624 5.993309 1.453929 19 O 6.347564 5.010522 6.850475 7.357972 2.598296 16 17 18 19 16 H 0.000000 17 H 5.024619 0.000000 18 S 3.796539 2.810972 0.000000 19 O 4.849544 3.058561 1.427865 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042820 1.765726 0.851040 2 6 0 -0.885427 0.815483 0.513755 3 6 0 -0.584680 -0.606409 0.646358 4 6 0 0.631507 -1.044362 1.105736 5 1 0 -2.327840 2.264892 -0.248137 6 1 0 0.867177 1.592726 1.533230 7 6 0 -2.130437 1.197385 -0.143468 8 6 0 -1.565646 -1.555287 0.124650 9 1 0 1.247121 -0.468773 1.789178 10 6 0 -2.718753 -1.139578 -0.451143 11 6 0 -3.010574 0.271603 -0.592988 12 1 0 -1.337059 -2.614433 0.236157 13 1 0 -3.457837 -1.848933 -0.824000 14 1 0 -3.947544 0.552975 -1.068324 15 8 0 1.459407 1.186497 -0.553924 16 1 0 -0.066681 2.805223 0.564620 17 1 0 0.889529 -2.095568 1.125611 18 16 0 1.984000 -0.168582 -0.603672 19 8 0 3.255128 -0.651268 -0.167730 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113334 0.6908228 0.5919173 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.080918036526 3.336738317202 1.608232832066 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.673213971364 1.541040268432 0.970855816215 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 -1.104884987391 -1.145947874630 1.221440324464 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.193375403623 -1.973557323158 2.089538648053 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 H5 Shell 5 S 6 bf 17 - 17 -4.398979936106 4.280025548715 -0.468910340443 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 H6 Shell 6 S 6 bf 18 - 18 1.638726605662 3.009815073414 2.897384008041 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 C7 Shell 7 SP 6 bf 19 - 22 -4.025943254118 2.262730451495 -0.271114419883 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 23 - 26 -2.958642890688 -2.939065783265 0.235554232947 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 27 - 27 2.356717991029 -0.885852856866 3.381056826296 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 -5.137699233758 -2.153491021795 -0.852535811069 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 -5.689160620196 0.513255870247 -1.120585505412 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 -2.526675564753 -4.940561480071 0.446271489002 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 -6.534365632103 -3.493977652197 -1.557134199804 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 -7.459776157403 1.044970649853 -2.018839051503 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 O15 Shell 15 SP 6 bf 39 - 42 2.757878961721 2.242153811916 -1.046764167012 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 43 - 43 -0.126009068603 5.301102356837 1.066976608045 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 44 - 44 1.680965486739 -3.960049969264 2.127095760466 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 S18 Shell 18 SPD 6 bf 45 - 53 3.749216445640 -0.318573602566 -1.140774427393 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 O19 Shell 19 SP 6 bf 54 - 57 6.151301319466 -1.230717743982 -0.316964203750 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 337.3132792768 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Yr3\Comp Labs\Transition Structures\Exercise 3\da_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372777742831E-02 A.U. after 2 cycles NFock= 1 Conv=0.51D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=3.22D-01 Max=4.70D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.96D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.42D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.18D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.14 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 -- -1.16874 -1.10168 -1.08057 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77589 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56140 -0.54490 Alpha occ. eigenvalues -- -0.54018 -0.53152 -0.51863 -0.51312 -0.49682 Alpha occ. eigenvalues -- -0.48166 -0.45780 -0.44367 -0.43621 -0.42762 Alpha occ. eigenvalues -- -0.40142 -0.38039 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03063 0.04074 Alpha virt. eigenvalues -- 0.08867 0.10092 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17959 0.18551 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23445 0.27922 0.28862 Alpha virt. eigenvalues -- 0.29452 0.29986 0.33107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16874 -1.10168 -1.08057 -1.01845 -0.99243 1 1 C 1S 0.03901 0.20250 0.00417 -0.35195 0.29784 2 1PX 0.00704 -0.05691 0.03670 0.04905 -0.08986 3 1PY -0.02375 -0.08028 0.00044 0.08843 -0.01652 4 1PZ -0.00396 -0.02787 -0.00589 0.00473 -0.03659 5 2 C 1S 0.04701 0.38663 -0.09387 -0.29619 0.27746 6 1PX 0.02074 -0.01401 0.05370 -0.17128 -0.05058 7 1PY -0.01160 -0.05883 0.02785 -0.02850 0.20612 8 1PZ 0.00198 -0.02346 0.01598 -0.07352 -0.03552 9 3 C 1S 0.06746 0.38693 -0.10607 -0.27093 -0.31980 10 1PX 0.02934 -0.04237 0.05036 -0.15111 -0.04395 11 1PY 0.00787 0.04434 0.00587 -0.07189 0.19087 12 1PZ -0.00164 -0.03435 0.01766 -0.06425 -0.00617 13 4 C 1S 0.09245 0.17712 -0.02938 -0.29954 -0.30794 14 1PX 0.01508 -0.09345 0.01916 0.07319 0.10421 15 1PY 0.02790 0.04498 0.00929 -0.06395 0.01430 16 1PZ -0.02720 -0.03525 0.00459 0.01836 0.03989 17 5 H 1S 0.00348 0.09743 -0.04403 0.02715 0.18068 18 6 H 1S 0.03050 0.07831 0.01717 -0.15475 0.09023 19 7 C 1S 0.01234 0.31330 -0.14642 0.12577 0.39192 20 1PX 0.00714 0.03504 0.00818 -0.14047 0.02508 21 1PY -0.00487 -0.10195 0.05337 -0.09071 0.00508 22 1PZ 0.00258 0.01688 0.00182 -0.06991 0.01299 23 8 C 1S 0.02043 0.31351 -0.15235 0.15300 -0.36896 24 1PX 0.01010 -0.00934 0.02580 -0.16206 -0.04616 25 1PY 0.00877 0.11233 -0.04613 0.01500 -0.01341 26 1PZ 0.00328 -0.00476 0.01082 -0.07969 -0.02224 27 9 H 1S 0.05519 0.06383 -0.00560 -0.13607 -0.09488 28 10 C 1S 0.00815 0.29037 -0.16795 0.37550 -0.14892 29 1PX 0.00531 0.08266 -0.03734 0.01594 -0.09562 30 1PY 0.00230 0.06403 -0.03372 0.06207 0.10133 31 1PZ 0.00229 0.04143 -0.01941 0.00851 -0.04710 32 11 C 1S 0.00692 0.28445 -0.16344 0.35599 0.19451 33 1PX 0.00475 0.10052 -0.04690 0.03778 0.05233 34 1PY -0.00079 -0.01982 0.01453 -0.06050 0.13276 35 1PZ 0.00206 0.05061 -0.02435 0.01931 0.02718 36 12 H 1S 0.00777 0.09559 -0.04691 0.04018 -0.16973 37 13 H 1S 0.00148 0.08375 -0.05255 0.14490 -0.06085 38 14 H 1S 0.00115 0.08086 -0.05038 0.13529 0.07826 39 15 O 1S 0.40301 0.17239 0.59204 0.15133 0.03338 40 1PX 0.10522 -0.01915 0.04834 0.06493 -0.01665 41 1PY -0.21446 -0.04581 -0.17577 -0.05215 0.01446 42 1PZ 0.01634 0.01603 -0.00722 -0.04664 0.01550 43 16 H 1S 0.00919 0.06775 0.00090 -0.12344 0.14049 44 17 H 1S 0.03372 0.05444 -0.01882 -0.10069 -0.13833 45 18 S 1S 0.62414 -0.03479 0.04121 0.03668 -0.00784 46 1PX 0.15326 -0.15563 -0.28713 0.00746 0.03909 47 1PY 0.12469 0.09544 0.32011 0.08974 0.01915 48 1PZ 0.11724 -0.01002 -0.05766 -0.04703 -0.01499 49 1D 0 -0.05506 0.00333 -0.01127 -0.01131 -0.00327 50 1D+1 0.02964 -0.01632 -0.02714 0.00320 0.00484 51 1D-1 -0.01114 0.00664 0.01361 0.00006 0.00207 52 1D+2 0.00546 -0.02480 -0.07263 -0.01774 0.00298 53 1D-2 -0.07480 0.00616 -0.00817 -0.01074 -0.00621 54 19 O 1S 0.47654 -0.24411 -0.49696 -0.03440 0.04952 55 1PX -0.23624 0.07415 0.13656 0.01029 -0.00386 56 1PY 0.11709 -0.02569 -0.02514 0.01212 0.00986 57 1PZ -0.06826 0.03242 0.05100 -0.00947 -0.00913 6 7 8 9 10 O O O O O Eigenvalues -- -0.90568 -0.84891 -0.77589 -0.74768 -0.71678 1 1 C 1S 0.37823 0.26301 -0.15397 -0.11642 0.20961 2 1PX -0.01655 0.09877 -0.03092 -0.14312 0.11432 3 1PY 0.00056 0.04045 -0.18317 -0.06416 0.09306 4 1PZ -0.00078 0.05377 0.00329 -0.01971 0.09786 5 2 C 1S 0.10520 -0.20154 0.22711 0.13988 -0.15583 6 1PX 0.14442 0.18321 0.10339 -0.08941 0.12489 7 1PY 0.13546 0.11252 -0.28261 0.08293 -0.06003 8 1PZ 0.06294 0.08343 0.06120 -0.03756 0.06835 9 3 C 1S -0.15305 -0.16658 0.20028 -0.16259 0.13016 10 1PX -0.14890 0.23832 -0.02315 0.05168 -0.10685 11 1PY 0.04240 -0.03092 0.31806 0.09738 -0.10793 12 1PZ -0.06095 0.10572 0.00150 0.00067 -0.07645 13 4 C 1S -0.32729 0.32717 -0.16772 0.10092 -0.24095 14 1PX 0.03948 0.09167 -0.07834 0.16433 -0.11444 15 1PY 0.00042 0.01057 0.15468 0.00907 0.03072 16 1PZ 0.01143 0.05289 -0.03181 0.01547 -0.11700 17 5 H 1S -0.12272 -0.06708 -0.24895 0.04955 -0.06184 18 6 H 1S 0.16103 0.18875 -0.07484 -0.11664 0.17107 19 7 C 1S -0.29640 -0.17198 -0.28256 0.08109 -0.10916 20 1PX 0.14322 -0.15734 0.06828 0.15534 -0.19429 21 1PY 0.05004 -0.02312 -0.18796 0.05886 -0.06537 22 1PZ 0.07049 -0.08486 0.03766 0.08280 -0.10094 23 8 C 1S 0.26835 -0.20910 -0.29715 -0.04866 0.12729 24 1PX -0.17805 -0.11897 -0.02562 -0.16422 0.19339 25 1PY -0.03351 -0.05228 0.20079 -0.04616 0.03842 26 1PZ -0.08746 -0.06515 -0.00814 -0.09060 0.09389 27 9 H 1S -0.12881 0.21035 -0.07593 0.10791 -0.17718 28 10 C 1S 0.30815 0.26576 0.10560 0.14540 -0.19176 29 1PX 0.08558 -0.18383 -0.14761 -0.00134 0.05210 30 1PY -0.16065 0.08741 0.17029 -0.11660 0.12763 31 1PZ 0.04255 -0.09418 -0.07208 -0.00368 0.02522 32 11 C 1S -0.25340 0.30966 0.09793 -0.16777 0.18873 33 1PX -0.03508 -0.12680 -0.06213 0.05787 -0.07495 34 1PY -0.20857 -0.13698 -0.22854 -0.06904 0.10495 35 1PZ -0.01926 -0.06664 -0.03096 0.02954 -0.03904 36 12 H 1S 0.11189 -0.08051 -0.25494 -0.02146 0.06552 37 13 H 1S 0.15552 0.17756 0.05645 0.11267 -0.16631 38 14 H 1S -0.12190 0.19838 0.04968 -0.12427 0.15278 39 15 O 1S 0.05049 -0.04619 -0.03666 -0.41146 -0.30344 40 1PX -0.03124 -0.04679 0.00922 0.08624 0.05598 41 1PY 0.03599 0.02006 -0.03588 -0.24659 -0.16209 42 1PZ 0.03222 0.06666 -0.02039 -0.03958 0.01664 43 16 H 1S 0.17366 0.12867 -0.17567 -0.08342 0.13065 44 17 H 1S -0.14469 0.15787 -0.17707 0.06744 -0.15042 45 18 S 1S -0.03711 0.01420 0.00792 0.41393 0.31696 46 1PX 0.04396 -0.04525 0.00498 -0.07478 -0.00701 47 1PY 0.01866 -0.04692 0.01637 -0.03754 -0.00532 48 1PZ -0.01789 0.06678 -0.02189 0.00019 -0.04346 49 1D 0 -0.00343 0.01118 -0.00360 0.00861 -0.00013 50 1D+1 0.00511 -0.00717 0.00103 -0.00660 -0.00163 51 1D-1 0.00400 0.00232 0.00041 -0.00336 0.00608 52 1D+2 0.00529 0.00477 0.00184 -0.00833 0.00241 53 1D-2 -0.00601 0.00886 -0.00420 0.00765 0.00220 54 19 O 1S 0.06760 -0.04543 0.00983 -0.41213 -0.29641 55 1PX 0.00663 -0.01564 0.00521 -0.19169 -0.15649 56 1PY 0.00846 -0.01254 0.00731 0.05160 0.06851 57 1PZ -0.00956 0.02528 -0.01153 -0.04632 -0.07746 11 12 13 14 15 O O O O O Eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56140 -0.54490 1 1 C 1S 0.05904 -0.05716 -0.02329 0.05253 -0.03550 2 1PX 0.23428 0.18033 -0.20857 -0.08217 0.13002 3 1PY 0.11898 -0.26778 -0.27719 0.01641 0.03434 4 1PZ 0.09853 0.13155 -0.08000 0.24770 0.06109 5 2 C 1S -0.09592 -0.01551 0.21244 0.01718 0.06750 6 1PX -0.11848 0.18831 0.11581 -0.07684 -0.14036 7 1PY -0.14141 -0.20249 0.13187 0.00399 -0.14857 8 1PZ -0.05575 0.10835 0.04903 0.23939 0.02317 9 3 C 1S -0.10299 -0.02735 -0.21072 -0.00371 0.03514 10 1PX -0.15025 0.07587 -0.14926 -0.06063 -0.17249 11 1PY 0.07304 0.27014 0.03601 0.01857 0.08692 12 1PZ -0.06407 0.05655 -0.06073 0.23564 0.05458 13 4 C 1S 0.07088 -0.06154 0.02578 0.06328 -0.01150 14 1PX 0.25879 0.06939 0.28163 -0.06735 0.09023 15 1PY -0.00763 0.30595 -0.17538 0.00301 -0.04046 16 1PZ 0.12400 0.06829 0.11836 0.26246 0.15588 17 5 H 1S -0.17838 0.10809 -0.25044 -0.03103 0.00011 18 6 H 1S 0.18784 0.15699 -0.12322 0.08729 0.08500 19 7 C 1S -0.00206 0.07564 -0.17456 -0.00558 0.01403 20 1PX -0.00480 -0.25131 0.03362 -0.08452 0.05737 21 1PY -0.27970 0.06211 -0.22374 -0.04685 0.00833 22 1PZ -0.00071 -0.12404 0.01629 0.08626 0.08613 23 8 C 1S -0.00751 0.07971 0.17719 0.00424 0.00148 24 1PX -0.12527 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-0.01022 44 17 H 1S 0.07757 -0.20236 0.17716 0.01969 0.04168 45 18 S 1S -0.00361 -0.03347 -0.02013 -0.07740 -0.01232 46 1PX -0.01563 -0.05017 -0.02915 0.20603 0.31407 47 1PY -0.03578 0.00322 -0.01830 0.30811 -0.12385 48 1PZ 0.10654 0.12520 0.02459 -0.27362 0.02473 49 1D 0 0.01296 0.00984 0.00221 -0.01954 0.00900 50 1D+1 -0.00109 -0.00386 0.00299 -0.01031 0.02039 51 1D-1 0.00620 0.01343 -0.00594 -0.00225 -0.00239 52 1D+2 0.00130 0.00340 -0.00630 -0.03315 0.04816 53 1D-2 0.00734 -0.00049 -0.00742 0.03787 0.02842 54 19 O 1S -0.03598 0.03205 0.02087 0.06368 -0.31546 55 1PX -0.04657 0.01052 0.00255 0.27860 -0.38458 56 1PY -0.00607 -0.00709 -0.03693 0.20125 0.17812 57 1PZ 0.05935 0.09075 0.04089 -0.17372 -0.19001 16 17 18 19 20 O O O O O Eigenvalues -- -0.54018 -0.53152 -0.51863 -0.51312 -0.49682 1 1 C 1S -0.02897 -0.02076 -0.01275 -0.02966 -0.03302 2 1PX 0.12095 -0.11885 -0.16013 -0.17490 0.02599 3 1PY 0.07114 -0.04012 -0.19326 0.42928 -0.11923 4 1PZ 0.10511 -0.05702 -0.09982 -0.26520 0.13862 5 2 C 1S 0.02507 -0.03890 -0.03185 -0.00671 -0.05852 6 1PX -0.20672 0.13896 0.14176 -0.08177 -0.13449 7 1PY -0.06147 0.03759 0.26099 -0.05180 0.17110 8 1PZ -0.04432 0.09127 0.04454 -0.11530 0.11269 9 3 C 1S 0.02191 0.05036 -0.03270 0.02935 -0.03621 10 1PX -0.19945 -0.19945 0.21622 0.09595 -0.00942 11 1PY -0.03162 -0.01130 -0.16548 0.11222 -0.15913 12 1PZ -0.06471 -0.05142 0.09518 0.05435 0.16815 13 4 C 1S -0.04930 0.01753 0.00554 0.03640 -0.03574 14 1PX 0.14349 0.15049 -0.23130 0.02179 -0.04190 15 1PY 0.00276 0.00559 0.08242 0.42868 0.35495 16 1PZ 0.06612 0.12164 -0.08427 0.12041 0.14598 17 5 H 1S 0.04869 0.29748 -0.00167 -0.11613 0.09893 18 6 H 1S 0.11009 -0.09510 -0.11411 -0.27052 0.09135 19 7 C 1S 0.02202 -0.06571 -0.00339 -0.07175 0.04171 20 1PX 0.15981 -0.05983 -0.04458 0.07654 0.06095 21 1PY 0.09068 0.44764 -0.00647 -0.10645 0.13167 22 1PZ 0.11883 -0.02131 -0.03989 -0.00667 0.19122 23 8 C 1S 0.02207 0.06662 0.00117 0.05272 0.06195 24 1PX 0.19068 -0.11510 -0.05735 -0.08157 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0.02401 -0.09943 -0.26708 -0.26889 45 18 S 1S -0.08460 -0.01278 -0.09967 -0.00939 0.04063 46 1PX -0.06161 0.02729 0.21436 0.00939 -0.10208 47 1PY 0.22075 -0.00731 0.14114 0.03329 -0.15831 48 1PZ 0.34476 0.01218 0.26329 0.04896 -0.03995 49 1D 0 0.02518 0.00338 0.01994 0.01324 -0.00744 50 1D+1 0.00741 0.00589 0.02288 0.00838 -0.00145 51 1D-1 0.03560 -0.00643 0.02979 -0.00829 -0.01526 52 1D+2 -0.04121 0.00034 0.02528 0.00631 -0.00607 53 1D-2 0.03920 0.00125 0.06339 0.01590 -0.05733 54 19 O 1S 0.08899 -0.02424 -0.14029 -0.00533 0.01099 55 1PX 0.13391 -0.03733 -0.13287 -0.00414 -0.10334 56 1PY 0.13587 0.01141 0.36537 0.06506 -0.26202 57 1PZ 0.40532 0.00889 0.15483 0.07315 -0.04534 21 22 23 24 25 O O O O O Eigenvalues -- -0.48166 -0.45780 -0.44367 -0.43621 -0.42762 1 1 C 1S 0.01492 0.04255 0.02820 -0.02434 0.01001 2 1PX -0.19530 -0.17646 -0.12804 0.02841 0.08276 3 1PY 0.11367 -0.04570 0.02183 0.15769 -0.05382 4 1PZ 0.01102 -0.19486 0.22475 -0.05623 0.10286 5 2 C 1S 0.01852 -0.06403 0.00564 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0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 S 0.000000 19 O 6.633156 Mulliken charges: 1 1 C -0.089197 2 C -0.142518 3 C 0.204491 4 C -0.543435 5 H 0.143324 6 H 0.147594 7 C -0.069793 8 C -0.259781 9 H 0.178573 10 C -0.055115 11 C -0.221128 12 H 0.160584 13 H 0.141274 14 H 0.154485 15 O -0.638792 16 H 0.147765 17 H 0.176688 18 S 1.198139 19 O -0.633156 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.206161 2 C -0.142518 3 C 0.204491 4 C -0.188174 7 C 0.073530 8 C -0.099197 10 C 0.086159 11 C -0.066643 15 O -0.638792 18 S 1.198139 19 O -0.633156 APT charges: 1 1 C 0.039285 2 C -0.430065 3 C 0.488824 4 C -0.885519 5 H 0.161259 6 H 0.129424 7 C 0.039148 8 C -0.407755 9 H 0.186814 10 C 0.118540 11 C -0.438941 12 H 0.183922 13 H 0.172899 14 H 0.201001 15 O -0.536303 16 H 0.185748 17 H 0.227723 18 S 1.399850 19 O -0.835873 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.354457 2 C -0.430065 3 C 0.488824 4 C -0.470982 7 C 0.200407 8 C -0.223833 10 C 0.291439 11 C -0.237939 15 O -0.536303 18 S 1.399850 19 O -0.835873 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8203 Y= 0.5582 Z= -0.3796 Tot= 2.9000 N-N= 3.373132792768D+02 E-N=-6.031433382695D+02 KE=-3.430468265265D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168738 -0.903624 2 O -1.101676 -1.079819 3 O -1.080571 -0.893097 4 O -1.018450 -1.014052 5 O -0.992434 -1.003334 6 O -0.905683 -0.908853 7 O -0.848906 -0.859792 8 O -0.775895 -0.777237 9 O -0.747676 -0.660443 10 O -0.716777 -0.679376 11 O -0.636858 -0.621372 12 O -0.613534 -0.578998 13 O -0.593757 -0.609628 14 O -0.561403 -0.453667 15 O -0.544896 -0.420809 16 O -0.540177 -0.425684 17 O -0.531518 -0.525534 18 O -0.518629 -0.427122 19 O -0.513118 -0.530807 20 O -0.496816 -0.469519 21 O -0.481659 -0.445767 22 O -0.457805 -0.442639 23 O -0.443669 -0.332505 24 O -0.436214 -0.436613 25 O -0.427618 -0.277559 26 O -0.401417 -0.384035 27 O -0.380391 -0.366198 28 O -0.343878 -0.288715 29 O -0.312834 -0.335543 30 V -0.038822 -0.289050 31 V -0.013122 -0.177983 32 V 0.022817 -0.163542 33 V 0.030634 -0.239005 34 V 0.040737 -0.195666 35 V 0.088666 -0.205882 36 V 0.100919 -0.068863 37 V 0.138643 -0.214490 38 V 0.140114 -0.210253 39 V 0.156065 -0.225794 40 V 0.165490 -0.197083 41 V 0.179587 -0.216207 42 V 0.185506 -0.207824 43 V 0.189863 -0.214368 44 V 0.203150 -0.217395 45 V 0.205691 -0.239002 46 V 0.209843 -0.244567 47 V 0.210879 -0.255898 48 V 0.212359 -0.238427 49 V 0.219695 -0.221971 50 V 0.221229 -0.212582 51 V 0.222686 -0.224492 52 V 0.234451 -0.256045 53 V 0.279223 -0.063805 54 V 0.288625 -0.119637 55 V 0.294518 -0.095717 56 V 0.299864 -0.102748 57 V 0.331070 -0.035813 Total kinetic energy from orbitals=-3.430468265265D+01 Exact polarizability: 159.968 -11.123 117.257 17.458 0.061 47.187 Approx polarizability: 127.260 -14.941 106.598 18.813 -1.834 37.924 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 --- -351.5290 -1.5604 -0.6623 -0.2849 0.1128 0.5234 Low frequencies --- 1.0968 66.1113 95.9951 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2562574 37.4100258 41.2783973 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 -- -351.5290 66.1113 95.9951 Red. masses -- 7.2536 7.5111 5.8470 Frc consts -- 0.5281 0.0193 0.0317 IR Inten -- 33.3289 3.0363 0.9189 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.10 -0.29 0.03 -0.04 -0.10 0.04 0.05 0.03 2 6 0.02 -0.06 -0.06 -0.01 -0.01 -0.03 0.02 0.04 0.13 3 6 0.00 0.02 -0.06 -0.01 -0.03 -0.12 0.06 0.05 0.09 4 6 0.20 0.08 -0.27 -0.02 -0.07 -0.13 0.04 0.07 0.15 5 1 0.05 -0.01 0.02 -0.12 0.04 0.27 -0.11 0.03 0.33 6 1 -0.02 -0.04 0.14 0.12 -0.06 -0.21 0.12 0.07 -0.06 7 6 0.05 -0.01 0.01 -0.10 0.03 0.16 -0.01 0.03 0.17 8 6 0.02 0.02 0.02 -0.04 0.01 -0.14 0.18 0.04 -0.12 9 1 -0.04 -0.06 0.07 -0.03 -0.11 -0.08 0.01 0.09 0.17 10 6 -0.01 0.02 0.01 -0.11 0.05 0.03 0.22 0.02 -0.22 11 6 0.01 -0.01 0.02 -0.16 0.06 0.21 0.11 0.02 -0.03 12 1 0.00 0.02 0.03 0.00 0.01 -0.29 0.24 0.04 -0.21 13 1 0.00 0.00 0.03 -0.14 0.08 0.04 0.34 0.01 -0.43 14 1 0.00 0.03 0.05 -0.23 0.09 0.38 0.11 0.00 -0.04 15 8 -0.23 0.06 0.24 -0.04 -0.11 -0.24 -0.18 -0.11 -0.17 16 1 0.39 -0.14 -0.47 0.01 -0.03 -0.07 0.01 0.05 0.02 17 1 0.14 0.06 -0.26 -0.04 -0.07 -0.18 0.06 0.07 0.18 18 16 -0.12 -0.04 0.11 0.13 -0.06 0.00 -0.13 -0.10 0.00 19 8 -0.02 0.05 0.02 0.12 0.22 0.34 -0.09 0.04 0.03 4 5 6 A A A Frequencies -- 107.7685 158.3002 218.2700 Red. masses -- 5.0010 13.1287 5.5499 Frc consts -- 0.0342 0.1938 0.1558 IR Inten -- 3.9402 6.9565 38.7999 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.10 -0.12 0.07 -0.03 0.05 0.18 -0.11 -0.22 2 6 -0.06 0.06 -0.06 0.11 -0.03 -0.01 0.09 -0.09 -0.07 3 6 0.03 0.08 -0.08 0.10 -0.04 -0.05 -0.05 -0.10 0.06 4 6 0.03 0.14 -0.02 0.11 -0.04 -0.13 -0.18 -0.13 0.32 5 1 -0.29 -0.02 0.22 0.12 -0.04 -0.06 0.09 -0.02 0.07 6 1 -0.06 0.16 -0.12 0.11 -0.06 0.00 0.12 -0.06 -0.13 7 6 -0.17 -0.01 0.11 0.11 -0.04 -0.02 0.06 -0.03 0.03 8 6 0.13 0.02 -0.16 0.07 -0.05 0.03 -0.03 -0.05 -0.09 9 1 -0.06 0.17 0.05 0.17 -0.08 -0.15 -0.15 -0.08 0.22 10 6 0.04 -0.05 -0.04 0.05 -0.05 0.08 -0.02 0.01 -0.06 11 6 -0.14 -0.07 0.16 0.09 -0.05 0.04 -0.03 0.02 0.10 12 1 0.27 0.04 -0.32 0.07 -0.05 0.05 -0.02 -0.06 -0.21 13 1 0.11 -0.09 -0.08 0.00 -0.05 0.16 -0.01 0.05 -0.16 14 1 -0.24 -0.12 0.33 0.08 -0.04 0.04 -0.08 0.08 0.25 15 8 0.16 0.04 0.10 0.12 0.22 -0.12 0.04 0.13 -0.09 16 1 -0.11 0.09 -0.17 0.04 -0.01 0.14 0.22 -0.13 -0.33 17 1 0.07 0.15 0.02 0.16 -0.04 -0.20 -0.17 -0.13 0.37 18 16 0.03 -0.01 0.06 -0.11 0.14 -0.18 -0.01 0.13 0.06 19 8 -0.03 -0.25 -0.04 -0.47 -0.23 0.49 -0.04 0.00 -0.08 7 8 9 A A A Frequencies -- 239.2751 291.7724 303.9993 Red. masses -- 3.7026 10.5424 10.8915 Frc consts -- 0.1249 0.5288 0.5930 IR Inten -- 8.2887 42.1313 109.5416 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.14 0.07 -0.05 -0.06 -0.05 0.07 -0.01 2 6 -0.08 -0.01 0.12 -0.01 0.02 -0.06 0.04 -0.01 0.02 3 6 -0.09 0.00 0.13 -0.05 0.02 0.06 0.01 -0.03 -0.03 4 6 0.00 0.00 -0.08 -0.09 0.06 0.19 0.05 -0.12 -0.18 5 1 -0.24 -0.01 0.42 -0.07 0.00 0.03 -0.05 -0.03 0.16 6 1 0.06 0.05 -0.14 -0.05 -0.10 0.09 0.14 0.14 -0.24 7 6 -0.12 -0.01 0.19 -0.03 0.00 -0.01 -0.01 -0.03 0.07 8 6 -0.12 0.00 0.18 0.00 0.00 -0.01 -0.04 -0.02 0.05 9 1 0.06 -0.04 -0.11 -0.02 0.23 -0.03 0.02 -0.30 0.02 10 6 0.04 -0.01 -0.15 0.03 -0.01 -0.06 -0.01 -0.02 -0.01 11 6 0.03 -0.01 -0.12 -0.05 -0.02 0.06 0.04 -0.02 -0.04 12 1 -0.22 0.00 0.38 0.04 0.00 -0.05 -0.10 -0.03 0.16 13 1 0.13 -0.01 -0.33 0.10 -0.02 -0.19 -0.02 -0.02 0.00 14 1 0.10 0.00 -0.25 -0.12 -0.03 0.18 0.08 0.00 -0.11 15 8 0.05 0.03 -0.01 0.26 0.00 0.39 0.47 0.19 -0.20 16 1 0.06 -0.05 -0.28 0.23 -0.06 -0.18 -0.19 0.07 0.04 17 1 0.00 0.00 -0.16 -0.11 0.08 0.43 -0.03 -0.15 -0.34 18 16 0.08 0.04 -0.04 -0.08 -0.16 -0.30 -0.25 -0.13 0.20 19 8 0.02 -0.06 0.02 0.00 0.31 0.11 0.01 0.22 -0.09 10 11 12 A A A Frequencies -- 348.0417 419.6453 436.5515 Red. masses -- 2.7378 2.6537 2.5805 Frc consts -- 0.1954 0.2753 0.2898 IR Inten -- 15.6113 4.4528 8.3242 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.21 -0.11 0.13 -0.01 0.09 0.09 -0.01 -0.03 2 6 0.06 0.02 0.02 0.00 0.15 -0.06 -0.08 0.07 0.15 3 6 0.05 0.01 0.04 -0.06 0.15 0.03 -0.03 0.07 -0.01 4 6 -0.03 -0.24 -0.01 -0.11 -0.08 -0.06 -0.08 -0.03 0.02 5 1 0.05 -0.01 -0.03 -0.13 -0.02 -0.16 -0.08 -0.02 -0.02 6 1 -0.06 0.48 -0.10 0.04 -0.28 0.13 0.11 -0.07 -0.06 7 6 0.04 -0.01 0.00 -0.04 0.01 -0.08 -0.06 -0.01 0.05 8 6 0.03 0.03 0.00 0.03 0.04 0.07 0.08 0.02 -0.13 9 1 0.14 -0.46 0.00 0.06 -0.31 -0.04 -0.08 -0.15 0.11 10 6 0.03 0.01 0.01 0.07 -0.09 -0.06 -0.08 -0.05 0.15 11 6 0.02 0.01 0.03 -0.03 -0.10 0.08 0.07 -0.05 -0.12 12 1 0.04 0.03 -0.03 0.12 0.06 0.14 0.23 0.04 -0.29 13 1 0.04 0.00 0.00 0.20 -0.14 -0.22 -0.21 -0.07 0.48 14 1 0.01 0.01 0.05 -0.14 -0.16 0.24 0.24 -0.07 -0.47 15 8 -0.05 -0.04 0.09 -0.01 0.00 -0.03 0.02 0.01 0.00 16 1 -0.29 0.14 -0.30 0.36 0.04 0.22 0.20 -0.02 -0.09 17 1 -0.21 -0.29 -0.20 -0.34 -0.14 -0.22 -0.13 -0.04 -0.13 18 16 0.00 0.01 -0.02 0.00 0.01 0.01 0.01 0.00 -0.01 19 8 -0.01 0.01 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 13 14 15 A A A Frequencies -- 448.2577 489.3907 558.2131 Red. masses -- 2.8237 4.8021 6.7801 Frc consts -- 0.3343 0.6776 1.2448 IR Inten -- 7.6035 0.5120 1.3801 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.02 0.07 0.20 0.04 -0.12 -0.08 -0.09 2 6 -0.10 -0.03 0.19 0.15 0.07 0.10 -0.16 -0.02 -0.06 3 6 -0.09 -0.02 0.22 -0.18 -0.02 -0.08 -0.15 -0.05 -0.05 4 6 0.05 0.04 -0.07 -0.14 0.15 -0.09 -0.15 0.00 -0.09 5 1 0.30 -0.01 -0.52 0.11 -0.08 -0.03 -0.01 0.33 -0.05 6 1 -0.07 0.08 0.05 0.15 0.41 0.00 -0.14 -0.10 -0.08 7 6 0.07 -0.02 -0.14 0.18 -0.06 0.07 -0.03 0.35 -0.02 8 6 0.02 0.02 -0.06 -0.13 -0.14 -0.06 0.12 -0.33 0.05 9 1 0.05 -0.02 -0.01 -0.28 0.36 -0.13 -0.15 0.01 -0.10 10 6 0.00 0.02 -0.02 -0.12 -0.16 -0.08 0.25 0.04 0.13 11 6 -0.07 0.01 0.08 0.17 -0.08 0.11 0.24 0.08 0.12 12 1 0.16 0.01 -0.39 -0.03 -0.11 -0.03 0.13 -0.31 0.00 13 1 0.11 0.02 -0.24 -0.18 -0.03 -0.17 0.10 0.22 0.05 14 1 -0.08 0.03 0.12 0.18 0.08 0.14 0.18 -0.17 0.07 15 8 0.04 0.02 -0.04 -0.02 -0.02 0.01 0.00 -0.01 0.01 16 1 0.05 -0.09 -0.29 -0.11 0.16 -0.07 -0.07 -0.09 -0.12 17 1 0.14 0.05 -0.26 0.03 0.20 0.05 -0.13 0.00 -0.11 18 16 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 19 8 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 16 17 18 A A A Frequencies -- 707.5419 712.6795 747.4755 Red. masses -- 1.4206 1.7285 1.1258 Frc consts -- 0.4190 0.5173 0.3706 IR Inten -- 21.3620 0.7015 7.5424 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.07 0.01 0.01 -0.02 0.00 0.00 -0.01 2 6 0.05 -0.01 -0.11 0.07 0.00 -0.13 0.02 -0.01 -0.05 3 6 -0.05 -0.01 0.09 -0.07 -0.01 0.16 -0.03 0.00 0.05 4 6 0.01 0.01 -0.01 0.02 0.01 -0.05 0.00 0.04 0.04 5 1 -0.17 0.00 0.37 -0.04 0.00 0.09 -0.05 0.00 0.10 6 1 -0.41 0.08 0.52 0.20 -0.09 -0.27 0.13 -0.04 -0.18 7 6 0.01 0.00 0.02 -0.02 0.00 0.03 0.01 0.00 -0.01 8 6 0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 -0.01 -0.01 9 1 0.02 -0.03 0.01 0.23 0.07 -0.29 -0.29 -0.19 0.47 10 6 -0.02 0.00 0.02 -0.03 0.00 0.05 0.00 0.00 -0.01 11 6 0.03 0.00 -0.04 0.01 0.00 -0.03 0.01 0.00 -0.01 12 1 0.05 -0.01 -0.12 0.23 -0.01 -0.49 -0.04 -0.01 0.08 13 1 -0.08 0.01 0.14 0.06 0.01 -0.12 -0.05 0.00 0.09 14 1 -0.02 0.01 0.08 0.10 0.00 -0.21 -0.05 0.01 0.10 15 8 0.01 0.00 -0.03 -0.01 -0.01 0.02 0.00 -0.01 0.01 16 1 0.31 -0.08 -0.43 -0.23 0.11 0.45 -0.15 0.05 0.24 17 1 0.05 0.02 -0.14 -0.10 -0.02 0.15 0.28 0.09 -0.62 18 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 813.7892 822.3764 855.4618 Red. masses -- 1.2854 5.2317 2.8850 Frc consts -- 0.5016 2.0846 1.2440 IR Inten -- 51.7108 5.3811 28.5923 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 -0.11 -0.10 -0.07 -0.07 -0.12 -0.01 2 6 0.01 0.00 -0.05 -0.11 -0.02 -0.04 -0.01 -0.13 -0.02 3 6 0.03 0.00 -0.05 0.09 0.04 0.07 -0.07 0.11 -0.04 4 6 0.01 -0.01 0.03 0.14 -0.01 0.06 -0.11 0.09 -0.04 5 1 0.14 0.01 -0.29 -0.14 0.17 0.01 0.18 -0.08 0.14 6 1 -0.15 -0.02 0.17 -0.09 -0.25 -0.12 -0.13 0.14 0.11 7 6 -0.03 0.02 0.06 0.03 0.22 -0.01 0.11 -0.10 0.05 8 6 -0.04 0.01 0.05 -0.09 0.19 -0.07 0.06 0.14 0.04 9 1 -0.15 -0.08 0.24 0.34 -0.16 -0.01 -0.10 -0.18 0.15 10 6 -0.04 -0.02 0.03 -0.21 -0.22 -0.12 0.04 0.04 0.02 11 6 0.00 -0.01 0.07 0.29 -0.09 0.12 0.05 -0.01 0.02 12 1 0.11 0.01 -0.21 0.00 0.21 0.10 0.17 0.16 0.04 13 1 0.21 0.00 -0.47 -0.33 -0.12 0.01 0.12 -0.05 0.04 14 1 0.30 0.00 -0.53 0.19 0.03 0.31 0.08 0.11 0.05 15 8 0.00 0.01 -0.01 0.00 0.00 0.01 -0.03 0.12 -0.03 16 1 0.09 -0.01 -0.08 -0.08 -0.06 0.07 -0.50 -0.13 0.03 17 1 0.11 0.01 -0.15 -0.04 -0.06 0.08 -0.56 -0.04 0.05 18 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.03 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.07 -0.04 0.02 22 23 24 A A A Frequencies -- 893.3664 897.8440 945.4760 Red. masses -- 4.4480 1.6015 1.5383 Frc consts -- 2.0916 0.7606 0.8102 IR Inten -- 84.2786 16.4289 6.3029 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.11 0.02 0.00 -0.03 0.00 0.06 -0.04 0.06 2 6 -0.04 0.06 0.05 -0.03 0.00 0.06 0.02 0.00 0.01 3 6 0.02 -0.05 0.00 0.04 0.01 -0.08 0.03 0.02 -0.02 4 6 0.10 -0.07 0.04 -0.02 -0.01 0.00 0.05 0.11 0.05 5 1 -0.25 0.07 0.09 -0.22 0.00 0.42 -0.10 0.04 0.12 6 1 -0.05 0.10 0.16 0.08 0.04 -0.08 0.17 0.38 -0.02 7 6 -0.06 0.09 -0.07 0.04 0.00 -0.07 -0.03 0.04 -0.05 8 6 -0.06 -0.12 0.03 -0.04 0.04 0.11 -0.02 -0.10 -0.03 9 1 -0.14 -0.12 0.31 -0.15 0.07 0.06 0.46 -0.40 0.05 10 6 -0.04 -0.01 0.00 -0.03 0.00 0.07 -0.03 -0.02 0.01 11 6 -0.01 0.00 -0.07 0.04 0.00 -0.06 -0.04 0.02 0.00 12 1 0.03 -0.13 -0.33 0.31 0.04 -0.53 -0.08 -0.09 0.02 13 1 -0.08 0.06 -0.08 0.20 -0.03 -0.33 -0.02 0.06 -0.18 14 1 -0.21 -0.10 0.26 -0.16 -0.01 0.32 -0.01 -0.03 -0.11 15 8 -0.10 0.29 -0.03 0.02 -0.05 0.01 0.01 -0.02 0.00 16 1 -0.05 0.17 0.30 -0.03 -0.06 -0.10 -0.23 -0.12 -0.20 17 1 0.03 -0.09 0.35 0.10 0.02 -0.02 -0.42 -0.05 -0.18 18 16 -0.01 -0.09 -0.05 0.00 0.02 0.01 0.00 0.01 0.00 19 8 0.19 -0.09 0.06 -0.04 0.02 -0.01 -0.01 0.01 0.00 25 26 27 A A A Frequencies -- 955.6371 962.5816 985.6926 Red. masses -- 1.5445 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0090 1.4712 3.7740 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.06 -0.07 -0.04 0.04 -0.05 -0.01 0.01 -0.01 2 6 -0.03 0.01 0.01 -0.03 0.01 0.04 -0.01 0.00 0.02 3 6 0.03 0.01 -0.03 0.00 0.00 0.01 0.01 0.00 -0.02 4 6 0.02 0.08 0.03 0.00 0.01 0.00 0.01 0.01 0.00 5 1 0.21 -0.06 -0.17 -0.23 -0.03 0.55 -0.13 -0.01 0.28 6 1 -0.21 -0.45 0.03 -0.08 -0.31 -0.06 -0.01 -0.05 -0.02 7 6 0.03 -0.08 0.07 0.09 -0.04 -0.10 0.04 -0.01 -0.07 8 6 -0.04 -0.08 0.03 0.03 -0.02 -0.07 -0.05 -0.01 0.09 9 1 0.26 -0.27 0.07 0.07 -0.01 -0.05 -0.01 -0.05 0.07 10 6 0.00 0.02 -0.01 -0.03 0.02 0.07 0.07 0.00 -0.14 11 6 0.03 0.02 -0.05 -0.02 0.00 0.07 -0.06 0.00 0.12 12 1 0.04 -0.08 -0.23 -0.20 -0.02 0.32 0.18 -0.01 -0.38 13 1 -0.10 0.11 0.01 0.15 0.04 -0.34 -0.30 0.01 0.57 14 1 -0.10 0.15 0.28 0.18 0.08 -0.28 0.23 0.02 -0.43 15 8 0.01 -0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 16 1 0.34 0.14 0.21 0.20 0.10 0.17 0.04 0.01 0.01 17 1 -0.30 -0.04 -0.12 -0.04 -0.01 0.00 -0.06 -0.01 0.02 18 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 8 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 28 29 30 A A A Frequencies -- 1040.5325 1058.0226 1106.3698 Red. masses -- 1.3832 1.2669 1.7929 Frc consts -- 0.8824 0.8356 1.2930 IR Inten -- 122.5263 19.8429 4.0101 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 0.08 -0.01 -0.09 0.01 -0.01 0.01 2 6 0.00 0.00 0.00 -0.01 0.00 0.04 -0.02 0.03 -0.01 3 6 -0.02 0.00 0.04 0.00 0.00 -0.01 -0.01 -0.04 -0.01 4 6 0.08 0.01 -0.09 -0.02 -0.01 0.03 0.00 0.02 0.01 5 1 -0.04 0.01 0.01 -0.03 0.01 0.02 -0.49 -0.18 -0.27 6 1 -0.07 0.02 0.10 -0.43 0.16 0.56 0.02 0.05 0.01 7 6 -0.01 0.01 -0.01 -0.01 0.02 -0.01 -0.01 -0.06 0.00 8 6 0.01 -0.01 -0.02 0.00 0.00 0.00 -0.03 0.06 -0.01 9 1 -0.43 -0.20 0.55 0.11 0.06 -0.15 0.06 -0.02 -0.02 10 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.04 0.16 0.02 11 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.10 -0.13 0.05 12 1 -0.07 -0.02 0.07 0.01 0.00 0.01 -0.53 -0.07 -0.28 13 1 -0.01 0.02 -0.03 0.00 -0.01 0.00 -0.07 0.29 -0.03 14 1 -0.01 -0.02 0.00 -0.01 -0.04 -0.02 0.04 -0.34 0.02 15 8 0.03 -0.05 -0.01 0.02 -0.03 -0.02 0.00 0.00 0.00 16 1 -0.06 0.04 0.11 -0.38 0.10 0.47 -0.05 -0.02 -0.02 17 1 -0.31 -0.08 0.54 0.11 0.02 -0.13 -0.05 0.00 -0.05 18 16 0.03 0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.00 19 8 -0.07 0.03 -0.02 -0.04 0.02 -0.01 -0.01 0.00 0.00 31 32 33 A A A Frequencies -- 1166.9203 1178.5473 1194.4466 Red. masses -- 1.3700 11.5565 1.0587 Frc consts -- 1.0991 9.4574 0.8900 IR Inten -- 11.9793 266.7638 1.8176 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.01 -0.04 0.05 0.06 -0.01 0.00 0.00 2 6 -0.05 0.06 -0.04 0.00 -0.04 -0.01 0.03 -0.03 0.01 3 6 0.02 0.08 0.02 -0.01 -0.02 -0.01 0.01 0.04 0.01 4 6 0.01 -0.05 0.00 -0.01 0.00 0.04 0.00 -0.01 0.00 5 1 -0.28 -0.13 -0.15 0.18 0.07 0.10 0.27 0.05 0.14 6 1 0.02 0.05 -0.01 0.19 -0.09 -0.24 0.00 -0.04 -0.01 7 6 0.01 -0.07 0.01 0.00 0.04 0.00 -0.01 -0.01 -0.01 8 6 0.01 -0.07 0.00 0.00 0.01 0.00 -0.02 0.00 -0.01 9 1 -0.04 0.05 -0.01 0.11 0.12 -0.20 -0.03 0.03 -0.01 10 6 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 11 6 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 12 1 0.29 0.02 0.15 -0.11 -0.02 -0.06 0.24 0.08 0.12 13 1 -0.34 0.45 -0.17 0.13 -0.19 0.07 -0.36 0.48 -0.18 14 1 0.13 0.53 0.07 -0.05 -0.21 -0.02 -0.14 -0.63 -0.08 15 8 0.00 0.01 0.00 -0.11 0.30 0.01 0.00 0.00 0.00 16 1 -0.16 -0.07 -0.08 0.18 0.02 -0.14 0.03 0.00 0.01 17 1 0.18 0.01 0.07 -0.03 -0.01 -0.25 0.02 0.01 0.00 18 16 0.01 -0.01 0.00 0.29 -0.24 0.07 0.00 0.00 0.00 19 8 -0.02 0.01 -0.01 -0.47 0.18 -0.16 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1271.4437 1301.9274 1322.5872 Red. masses -- 1.3234 1.1477 1.2030 Frc consts -- 1.2605 1.1461 1.2398 IR Inten -- 1.0045 27.1083 23.0297 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.01 2 6 0.06 -0.07 0.04 0.03 -0.04 0.02 -0.04 -0.03 -0.02 3 6 -0.04 -0.10 -0.03 0.05 -0.03 0.02 -0.03 -0.06 -0.02 4 6 -0.01 0.03 0.00 0.03 0.00 0.01 -0.02 0.02 0.00 5 1 -0.57 -0.11 -0.29 -0.12 0.00 -0.06 0.21 0.05 0.11 6 1 -0.01 -0.08 -0.01 0.01 0.09 0.01 0.12 0.61 -0.01 7 6 0.00 0.03 0.00 -0.03 0.03 -0.02 -0.04 0.00 -0.02 8 6 -0.01 0.03 -0.01 0.03 0.02 0.01 0.02 0.04 0.01 9 1 0.11 -0.13 0.01 -0.33 0.51 -0.10 0.11 -0.16 0.02 10 6 -0.01 0.03 0.00 0.00 -0.04 0.00 0.02 0.02 0.01 11 6 -0.01 0.02 0.00 -0.01 0.00 -0.01 0.01 -0.06 0.01 12 1 0.60 0.19 0.30 -0.06 -0.01 -0.03 0.07 0.05 0.04 13 1 0.05 -0.05 0.03 -0.13 0.15 -0.06 -0.08 0.14 -0.04 14 1 -0.03 -0.08 -0.02 0.02 0.16 0.01 0.08 0.23 0.04 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.10 0.04 0.03 0.15 0.04 0.09 0.52 0.14 0.33 17 1 -0.05 0.01 0.00 -0.57 -0.16 -0.36 0.10 0.04 0.07 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 1359.6743 1382.1770 1448.0932 Red. masses -- 1.9048 1.9546 6.5211 Frc consts -- 2.0747 2.2000 8.0568 IR Inten -- 7.2018 14.5264 16.7517 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.07 -0.01 0.06 0.05 0.03 -0.05 0.01 -0.02 2 6 -0.08 0.06 -0.05 -0.07 0.07 -0.03 0.25 -0.28 0.12 3 6 0.04 0.09 0.03 -0.04 -0.09 -0.02 0.11 0.35 0.06 4 6 0.06 -0.04 0.02 0.08 -0.02 0.04 -0.05 -0.02 -0.03 5 1 -0.13 -0.09 -0.06 0.48 0.10 0.25 0.02 0.05 0.02 6 1 0.06 0.45 -0.02 0.01 -0.20 0.02 -0.02 -0.12 -0.02 7 6 0.10 -0.06 0.05 -0.05 -0.02 -0.03 -0.22 0.06 -0.12 8 6 -0.08 -0.09 -0.04 -0.06 -0.01 -0.03 -0.18 -0.15 -0.09 9 1 -0.13 0.23 -0.02 -0.04 0.17 -0.03 -0.06 0.04 0.00 10 6 -0.04 0.07 -0.02 -0.01 0.14 -0.01 0.00 0.19 0.00 11 6 0.03 0.07 0.01 0.04 -0.14 0.02 0.07 -0.18 0.03 12 1 0.21 0.01 0.11 0.45 0.13 0.22 0.07 -0.02 0.04 13 1 0.28 -0.36 0.14 0.14 -0.09 0.07 0.29 -0.25 0.14 14 1 -0.08 -0.42 -0.04 0.09 0.15 0.05 0.15 0.39 0.08 15 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 16 1 0.27 0.03 0.20 -0.29 -0.03 -0.17 0.22 0.02 0.09 17 1 -0.11 -0.07 -0.09 -0.24 -0.10 -0.15 0.22 0.09 0.10 18 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 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 -- 1572.7345 1651.0984 1658.8167 Red. masses -- 8.3360 9.6259 9.8552 Frc consts -- 12.1484 15.4610 15.9776 IR Inten -- 140.3110 98.4066 18.0959 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.25 -0.11 0.25 0.26 0.11 -0.08 -0.08 -0.03 2 6 0.24 0.39 0.09 -0.37 -0.26 -0.15 0.06 0.09 0.02 3 6 0.31 -0.25 0.13 0.44 -0.10 0.19 0.21 -0.05 0.09 4 6 -0.20 0.14 -0.14 -0.32 0.12 -0.14 -0.18 0.06 -0.08 5 1 0.22 0.01 0.10 -0.07 -0.08 -0.02 0.01 0.18 0.00 6 1 -0.22 0.06 0.05 0.19 -0.07 0.08 -0.06 0.02 -0.03 7 6 -0.15 -0.09 -0.07 -0.04 -0.08 -0.02 0.25 0.26 0.13 8 6 -0.17 0.03 -0.08 -0.03 -0.02 -0.01 0.32 -0.13 0.16 9 1 -0.15 -0.18 0.13 -0.15 -0.14 -0.05 -0.10 -0.07 -0.04 10 6 0.10 -0.04 0.05 -0.04 0.00 -0.02 -0.35 0.24 -0.17 11 6 0.07 0.07 0.03 0.10 0.12 0.05 -0.20 -0.37 -0.10 12 1 0.21 0.11 0.09 0.11 0.02 0.05 0.09 -0.16 0.04 13 1 0.09 -0.02 0.04 0.05 -0.10 0.02 -0.19 -0.03 -0.10 14 1 0.07 0.08 0.03 0.06 -0.09 0.03 -0.17 -0.10 -0.09 15 8 -0.04 0.05 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 16 1 -0.07 -0.18 0.02 -0.08 0.16 -0.08 0.00 -0.05 0.02 17 1 -0.14 0.10 0.06 0.00 0.18 0.04 0.00 0.09 0.03 18 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1734.2767 2707.7550 2709.9355 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0371 4.7355 4.7332 IR Inten -- 48.6701 34.8064 63.6097 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 -0.05 0.05 -0.05 -0.01 0.01 -0.01 2 6 0.10 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.02 -0.01 0.01 0.00 0.01 0.01 -0.03 -0.07 -0.04 5 1 0.11 -0.14 0.05 -0.01 0.05 0.00 0.00 0.00 0.00 6 1 -0.01 -0.01 0.01 0.59 -0.08 0.49 0.08 -0.01 0.07 7 6 -0.33 -0.25 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.39 -0.07 0.20 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.02 -0.01 -0.01 -0.07 -0.06 -0.07 0.49 0.40 0.53 10 6 -0.36 0.14 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.28 0.28 0.14 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.04 -0.18 -0.02 0.00 0.01 0.00 0.01 -0.05 0.01 13 1 0.02 -0.27 0.01 0.00 0.00 0.00 0.01 0.01 0.01 14 1 0.09 -0.25 0.04 0.01 0.00 0.01 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 -0.02 0.00 0.03 -0.59 0.14 0.00 -0.09 0.02 17 1 0.00 -0.02 0.00 0.02 -0.07 0.00 -0.16 0.52 -0.03 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 2743.8975 2746.8369 2756.4947 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5791 50.1914 71.8241 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 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 -0.01 0.00 -0.01 5 1 -0.12 0.67 -0.06 -0.11 0.62 -0.06 -0.02 0.11 -0.01 6 1 -0.04 0.01 -0.03 -0.04 0.01 -0.04 -0.05 0.01 -0.04 7 6 0.00 -0.05 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 8 6 0.01 -0.02 0.00 -0.01 0.02 0.00 0.01 -0.06 0.01 9 1 0.02 0.01 0.02 -0.02 -0.01 -0.02 0.06 0.06 0.07 10 6 0.03 0.02 0.01 -0.04 -0.03 -0.02 -0.02 -0.02 -0.01 11 6 -0.02 0.01 -0.01 -0.01 -0.01 0.00 0.03 -0.01 0.02 12 1 -0.08 0.34 -0.04 0.08 -0.35 0.04 -0.17 0.75 -0.08 13 1 -0.35 -0.33 -0.17 0.45 0.43 0.23 0.25 0.23 0.12 14 1 0.32 -0.09 0.16 0.06 -0.02 0.03 -0.40 0.12 -0.20 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.01 -0.08 0.02 17 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 -0.10 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 2761.2194 2765.5648 2776.0098 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7463 4.8426 4.7895 IR Inten -- 225.1487 209.4500 112.0094 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.01 0.01 0.01 0.00 0.01 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.04 -0.04 0.03 5 1 0.01 -0.04 0.00 0.05 -0.30 0.03 0.01 -0.08 0.01 6 1 0.44 -0.10 0.37 -0.13 0.03 -0.11 -0.10 0.02 -0.09 7 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 8 6 0.00 -0.01 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 9 1 -0.03 -0.03 -0.04 0.09 0.09 0.10 -0.29 -0.28 -0.33 10 6 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 11 6 -0.01 0.00 -0.01 -0.05 0.01 -0.03 -0.01 0.00 0.00 12 1 -0.04 0.19 -0.02 -0.05 0.25 -0.03 -0.04 0.17 -0.02 13 1 0.13 0.13 0.07 0.22 0.21 0.11 0.08 0.08 0.04 14 1 0.18 -0.05 0.09 0.65 -0.19 0.33 0.11 -0.03 0.05 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.07 0.70 -0.19 0.02 -0.21 0.06 0.02 -0.17 0.05 17 1 -0.03 0.11 0.00 0.06 -0.23 0.00 -0.19 0.76 -0.01 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 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 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 16 and mass 31.97207 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 -- 897.285972612.451803048.97535 X 0.99981 0.00228 0.01922 Y -0.00237 0.99999 0.00493 Z -0.01921 -0.00497 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09653 0.03315 0.02841 Rotational constants (GHZ): 2.01133 0.69082 0.59192 1 imaginary frequencies ignored. Zero-point vibrational energy 346300.3 (Joules/Mol) 82.76777 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.12 138.12 155.05 227.76 314.04 (Kelvin) 344.26 419.79 437.39 500.75 603.78 628.10 644.94 704.12 803.14 1017.99 1025.39 1075.45 1170.86 1183.21 1230.82 1285.35 1291.80 1360.33 1374.95 1384.94 1418.19 1497.09 1522.26 1591.82 1678.94 1695.66 1718.54 1829.32 1873.18 1902.91 1956.27 1988.64 2083.48 2262.81 2375.56 2386.66 2495.23 3895.85 3898.99 3947.85 3952.08 3965.98 3972.77 3979.03 3994.05 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143070 Thermal correction to Gibbs Free Energy= 0.095804 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138398 Sum of electronic and thermal Enthalpies= 0.139343 Sum of electronic and thermal Free Energies= 0.092077 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.186 38.224 99.480 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.262 27.867 Vibration 1 0.598 1.970 4.266 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.309 Vibration 4 0.621 1.893 2.570 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.464 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.838 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.857327D-44 -44.066854 -101.467680 Total V=0 0.400192D+17 16.602268 38.228135 Vib (Bot) 0.104645D-57 -57.980281 -133.504530 Vib (Bot) 1 0.312123D+01 0.494326 1.138228 Vib (Bot) 2 0.213952D+01 0.330317 0.760582 Vib (Bot) 3 0.190137D+01 0.279067 0.642575 Vib (Bot) 4 0.127777D+01 0.106451 0.245114 Vib (Bot) 5 0.906889D+00 -0.042446 -0.097735 Vib (Bot) 6 0.819749D+00 -0.086319 -0.198757 Vib (Bot) 7 0.654785D+00 -0.183901 -0.423449 Vib (Bot) 8 0.624168D+00 -0.204699 -0.471336 Vib (Bot) 9 0.530780D+00 -0.275085 -0.633407 Vib (Bot) 10 0.418537D+00 -0.378266 -0.870990 Vib (Bot) 11 0.397077D+00 -0.401125 -0.923624 Vib (Bot) 12 0.383104D+00 -0.416683 -0.959448 Vib (Bot) 13 0.338981D+00 -0.469825 -1.081811 Vib (Bot) 14 0.278913D+00 -0.554531 -1.276856 Vib (V=0) 0.488474D+03 2.688841 6.191286 Vib (V=0) 1 0.366103D+01 0.563603 1.297743 Vib (V=0) 2 0.269717D+01 0.430908 0.992203 Vib (V=0) 3 0.246601D+01 0.391996 0.902603 Vib (V=0) 4 0.187211D+01 0.272331 0.627066 Vib (V=0) 5 0.153559D+01 0.186275 0.428915 Vib (V=0) 6 0.146020D+01 0.164413 0.378575 Vib (V=0) 7 0.132386D+01 0.121842 0.280551 Vib (V=0) 8 0.129974D+01 0.113857 0.262165 Vib (V=0) 9 0.122920D+01 0.089621 0.206361 Vib (V=0) 10 0.115205D+01 0.061472 0.141546 Vib (V=0) 11 0.113849D+01 0.056329 0.129703 Vib (V=0) 12 0.112990D+01 0.053038 0.122126 Vib (V=0) 13 0.110408D+01 0.042999 0.099009 Vib (V=0) 14 0.107253D+01 0.030410 0.070022 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.957002D+06 5.980913 13.771561 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000563 -0.000000089 0.000000364 2 6 0.000000202 -0.000000600 0.000000469 3 6 -0.000005186 0.000000961 -0.000002594 4 6 0.000010270 -0.000000686 0.000002705 5 1 -0.000000048 -0.000000004 0.000000140 6 1 -0.000000371 0.000000625 -0.000000758 7 6 0.000000262 0.000000890 0.000000129 8 6 0.000001002 0.000000095 0.000000111 9 1 -0.000000688 0.000000498 0.000002257 10 6 -0.000000667 0.000000380 -0.000000381 11 6 0.000000085 -0.000000594 -0.000000245 12 1 -0.000000028 -0.000000027 -0.000000038 13 1 0.000000013 0.000000043 0.000000032 14 1 -0.000000036 -0.000000013 -0.000000029 15 8 -0.000002270 0.000000307 0.000004057 16 1 0.000000910 -0.000000701 -0.000000458 17 1 0.000000259 -0.000000410 -0.000000151 18 16 0.000002587 0.000000904 -0.000011953 19 8 -0.000006858 -0.000001577 0.000006346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011953 RMS 0.000002723 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014548 RMS 0.000004010 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 --- -0.04658 0.00552 0.00701 0.00865 0.01086 Eigenvalues --- 0.01497 0.01725 0.01966 0.02277 0.02299 Eigenvalues --- 0.02520 0.02690 0.02820 0.03043 0.03253 Eigenvalues --- 0.03491 0.06191 0.07601 0.07985 0.08865 Eigenvalues --- 0.09862 0.10364 0.10809 0.10943 0.11154 Eigenvalues --- 0.11249 0.13813 0.14800 0.14982 0.16397 Eigenvalues --- 0.19369 0.22337 0.25543 0.26235 0.26445 Eigenvalues --- 0.26658 0.27210 0.27428 0.27737 0.28040 Eigenvalues --- 0.30876 0.40265 0.41083 0.43440 0.45176 Eigenvalues --- 0.49209 0.62192 0.64062 0.67296 0.70976 Eigenvalues --- 0.92260 Eigenvectors required to have negative eigenvalues: R3 D17 D1 D19 D2 1 -0.69501 0.31198 -0.28436 0.25508 -0.24060 R12 R19 A29 R7 R1 1 -0.16523 0.16032 -0.14717 0.12460 0.11187 Angle between quadratic step and forces= 65.89 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007853 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58993 0.00000 0.00000 -0.00001 -0.00001 2.58993 R2 2.04831 0.00000 0.00000 0.00000 0.00000 2.04830 R3 3.92597 -0.00001 0.00000 0.00005 0.00005 3.92602 R4 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R5 2.75784 0.00000 0.00000 0.00001 0.00001 2.75785 R6 2.75657 0.00000 0.00000 0.00000 0.00000 2.75657 R7 2.59240 0.00001 0.00000 0.00000 0.00000 2.59240 R8 2.76110 0.00000 0.00000 0.00000 0.00000 2.76110 R9 2.05048 0.00000 0.00000 0.00000 0.00000 2.05049 R10 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 4.17110 0.00000 0.00000 0.00001 0.00001 4.17112 R13 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R14 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R15 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R16 2.73633 0.00000 0.00000 0.00000 0.00000 2.73633 R17 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R18 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R19 2.74753 0.00000 0.00000 0.00000 0.00000 2.74753 R20 2.69827 0.00000 0.00000 0.00000 0.00000 2.69828 A1 2.16437 0.00000 0.00000 0.00001 0.00001 2.16438 A2 1.67306 -0.00001 0.00000 -0.00001 -0.00001 1.67305 A3 2.13121 0.00001 0.00000 0.00000 0.00000 2.13122 A4 1.97823 0.00000 0.00000 -0.00001 -0.00001 1.97823 A5 1.72904 0.00000 0.00000 -0.00001 -0.00001 1.72903 A6 2.11016 -0.00001 0.00000 0.00000 0.00000 2.11016 A7 2.10299 0.00001 0.00000 0.00000 0.00000 2.10299 A8 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A9 2.12253 0.00000 0.00000 -0.00001 -0.00001 2.12252 A10 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 A11 2.10302 0.00000 0.00000 0.00001 0.00001 2.10303 A12 2.14665 0.00000 0.00000 0.00000 0.00000 2.14664 A13 2.12637 0.00000 0.00000 0.00001 0.00001 2.12638 A14 1.94798 0.00000 0.00000 0.00000 0.00000 1.94797 A15 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A16 2.12387 0.00000 0.00000 0.00000 0.00000 2.12387 A17 2.11724 0.00000 0.00000 0.00000 0.00000 2.11725 A18 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A19 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 A20 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A21 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A22 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A23 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A24 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A25 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A26 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A27 2.12823 -0.00001 0.00000 0.00000 0.00000 2.12823 A28 1.87622 0.00000 0.00000 0.00003 0.00003 1.87624 A29 2.24698 0.00000 0.00000 -0.00001 -0.00001 2.24697 D1 -0.39430 0.00000 0.00000 0.00002 0.00002 -0.39428 D2 2.88355 0.00000 0.00000 0.00004 0.00004 2.88359 D3 1.07889 0.00000 0.00000 0.00000 0.00000 1.07889 D4 -1.92644 0.00000 0.00000 0.00001 0.00001 -1.92643 D5 2.90383 0.00000 0.00000 -0.00002 -0.00002 2.90380 D6 -0.10150 0.00000 0.00000 -0.00001 -0.00001 -0.10151 D7 -0.98851 0.00001 0.00000 0.00005 0.00005 -0.98845 D8 3.13255 0.00001 0.00000 0.00005 0.00005 3.13261 D9 -0.00419 0.00000 0.00000 0.00003 0.00003 -0.00415 D10 -3.02253 0.00000 0.00000 0.00004 0.00004 -3.02249 D11 3.00425 0.00000 0.00000 0.00002 0.00002 3.00427 D12 -0.01410 0.00000 0.00000 0.00003 0.00003 -0.01407 D13 -0.11419 0.00000 0.00000 -0.00004 -0.00004 -0.11423 D14 3.03856 0.00000 0.00000 -0.00004 -0.00004 3.03852 D15 -3.12319 0.00000 0.00000 -0.00003 -0.00003 -3.12322 D16 0.02956 0.00000 0.00000 -0.00003 -0.00003 0.02953 D17 0.49625 0.00000 0.00000 -0.00002 -0.00002 0.49622 D18 -3.04829 0.00000 0.00000 0.00000 0.00000 -3.04830 D19 -2.77222 0.00000 0.00000 -0.00003 -0.00003 -2.77225 D20 -0.03357 0.00000 0.00000 -0.00001 -0.00001 -0.03359 D21 -0.01003 0.00000 0.00000 -0.00001 -0.00001 -0.01004 D22 -3.13210 0.00000 0.00000 -0.00001 -0.00001 -3.13211 D23 -3.02983 0.00000 0.00000 0.00000 0.00000 -3.02983 D24 0.13130 0.00000 0.00000 0.00000 0.00000 0.13130 D25 -0.02044 0.00000 0.00000 0.00001 0.00001 -0.02043 D26 3.12318 0.00000 0.00000 0.00001 0.00001 3.12319 D27 3.13279 0.00000 0.00000 0.00001 0.00001 3.13280 D28 -0.00677 0.00000 0.00000 0.00000 0.00000 -0.00677 D29 0.02013 0.00000 0.00000 -0.00001 -0.00001 0.02013 D30 -3.12234 0.00000 0.00000 0.00000 0.00000 -3.12234 D31 3.14134 0.00000 0.00000 -0.00001 -0.00001 3.14134 D32 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D33 -0.00485 0.00000 0.00000 0.00001 0.00001 -0.00484 D34 3.13480 0.00000 0.00000 0.00001 0.00001 3.13481 D35 3.13759 0.00000 0.00000 0.00000 0.00000 3.13759 D36 -0.00595 0.00000 0.00000 0.00001 0.00001 -0.00595 D37 -1.82075 0.00001 0.00000 0.00033 0.00033 -1.82042 D38 -1.33220 0.00001 0.00000 0.00035 0.00035 -1.33185 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000403 0.001800 YES RMS Displacement 0.000079 0.001200 YES Predicted change in Energy=-3.871969D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3705 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0839 -DE/DX = 0.0 ! ! R3 R(1,15) 2.0775 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0838 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4594 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4587 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3718 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4611 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0851 -DE/DX = 0.0 ! ! R10 R(4,17) 1.0826 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,15) 2.2073 -DE/DX = 0.0 ! ! R13 R(7,11) 1.3542 -DE/DX = 0.0 ! ! R14 R(8,10) 1.3543 -DE/DX = 0.0 ! ! R15 R(8,12) 1.0893 -DE/DX = 0.0 ! ! R16 R(10,11) 1.448 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0902 -DE/DX = 0.0 ! ! R18 R(11,14) 1.0877 -DE/DX = 0.0 ! ! R19 R(15,18) 1.4539 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 124.0093 -DE/DX = 0.0 ! ! A2 A(2,1,15) 95.859 -DE/DX = 0.0 ! ! A3 A(2,1,16) 122.1094 -DE/DX = 0.0 ! ! A4 A(6,1,16) 113.3444 -DE/DX = 0.0 ! ! A5 A(15,1,16) 99.0667 -DE/DX = 0.0 ! ! A6 A(1,2,3) 120.9032 -DE/DX = 0.0 ! ! A7 A(1,2,7) 120.4924 -DE/DX = 0.0 ! ! A8 A(3,2,7) 118.1581 -DE/DX = 0.0 ! ! A9 A(2,3,4) 121.612 -DE/DX = 0.0 ! ! A10 A(2,3,8) 117.5121 -DE/DX = 0.0 ! ! A11 A(4,3,8) 120.4942 -DE/DX = 0.0 ! ! A12 A(3,4,9) 122.9937 -DE/DX = 0.0 ! ! A13 A(3,4,17) 121.8321 -DE/DX = 0.0 ! ! A14 A(9,4,17) 111.6108 -DE/DX = 0.0 ! ! A15 A(2,7,5) 116.999 -DE/DX = 0.0 ! ! A16 A(2,7,11) 121.6887 -DE/DX = 0.0 ! ! A17 A(5,7,11) 121.3092 -DE/DX = 0.0 ! ! A18 A(3,8,10) 121.6095 -DE/DX = 0.0 ! ! A19 A(3,8,12) 117.0022 -DE/DX = 0.0 ! ! A20 A(10,8,12) 121.3786 -DE/DX = 0.0 ! ! A21 A(8,10,11) 120.8244 -DE/DX = 0.0 ! ! A22 A(8,10,13) 121.5297 -DE/DX = 0.0 ! ! A23 A(11,10,13) 117.6459 -DE/DX = 0.0 ! ! A24 A(7,11,10) 120.183 -DE/DX = 0.0 ! ! A25 A(7,11,14) 121.8777 -DE/DX = 0.0 ! ! A26 A(10,11,14) 117.9392 -DE/DX = 0.0 ! ! A27 A(1,15,18) 121.9387 -DE/DX = 0.0 ! ! A28 A(6,15,18) 107.4993 -DE/DX = 0.0 ! ! A29 A(15,18,19) 128.7425 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -22.592 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 165.2152 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 61.8158 -DE/DX = 0.0 ! ! D4 D(15,1,2,7) -110.3769 -DE/DX = 0.0 ! ! D5 D(16,1,2,3) 166.377 -DE/DX = 0.0 ! ! D6 D(16,1,2,7) -5.8157 -DE/DX = 0.0 ! ! D7 D(2,1,15,18) -56.6372 -DE/DX = 0.0 ! ! D8 D(16,1,15,18) 179.4821 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.2398 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) -173.1783 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 172.1307 -DE/DX = 0.0 ! ! D12 D(7,2,3,8) -0.8078 -DE/DX = 0.0 ! ! D13 D(1,2,7,5) -6.5426 -DE/DX = 0.0 ! ! D14 D(1,2,7,11) 174.0968 -DE/DX = 0.0 ! ! D15 D(3,2,7,5) -178.9458 -DE/DX = 0.0 ! ! D16 D(3,2,7,11) 1.6937 -DE/DX = 0.0 ! ! D17 D(2,3,4,9) 28.433 -DE/DX = 0.0 ! ! D18 D(2,3,4,17) -174.6543 -DE/DX = 0.0 ! ! D19 D(8,3,4,9) -158.8364 -DE/DX = 0.0 ! ! D20 D(8,3,4,17) -1.9237 -DE/DX = 0.0 ! ! D21 D(2,3,8,10) -0.5748 -DE/DX = 0.0 ! ! D22 D(2,3,8,12) -179.4558 -DE/DX = 0.0 ! ! D23 D(4,3,8,10) -173.5962 -DE/DX = 0.0 ! ! D24 D(4,3,8,12) 7.5228 -DE/DX = 0.0 ! ! D25 D(2,7,11,10) -1.171 -DE/DX = 0.0 ! ! D26 D(2,7,11,14) 178.945 -DE/DX = 0.0 ! ! D27 D(5,7,11,10) 179.4958 -DE/DX = 0.0 ! ! D28 D(5,7,11,14) -0.3882 -DE/DX = 0.0 ! ! D29 D(3,8,10,11) 1.1535 -DE/DX = 0.0 ! ! D30 D(3,8,10,13) -178.8967 -DE/DX = 0.0 ! ! D31 D(12,8,10,11) 179.9857 -DE/DX = 0.0 ! ! D32 D(12,8,10,13) -0.0645 -DE/DX = 0.0 ! ! D33 D(8,10,11,7) -0.2779 -DE/DX = 0.0 ! ! D34 D(8,10,11,14) 179.6106 -DE/DX = 0.0 ! ! D35 D(13,10,11,7) 179.7704 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) -0.3411 -DE/DX = 0.0 ! ! D37 D(1,15,18,19) -104.3212 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 29 16:04:42 2017.