Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1224. 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 14-Dec-2017 ****************************************** %chk=H:\Labs\Year 3\Computational\Exercises\3\TS_2_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 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=1,25=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=2,8=2,9=2,10=2,28=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=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.56069 -0.57803 0. C -2.63861 -0.82278 -0.78163 C -3.5873 0.23256 -1.13031 C -3.33313 1.57034 -0.60226 C -2.17059 1.75994 0.25921 C -1.31832 0.74566 0.53681 H -5.32498 0.67441 -2.33925 H -0.84902 -1.36418 0.25236 H -2.83596 -1.81709 -1.18091 C -4.74415 -0.06732 -1.8054 C -4.23608 2.58322 -0.78438 H -2.01205 2.76055 0.66238 H -0.4426 0.88666 1.16639 H -4.17856 3.51381 -0.23263 H -4.98062 2.5956 -1.57314 H -4.96734 -1.07693 -2.12409 O -5.85244 1.70762 0.18881 S -6.15375 0.29464 0.05245 O -5.90802 -0.79942 0.93123 Add virtual bond connecting atoms O17 and C11 Dist= 3.93D+00. Add virtual bond connecting atoms O17 and H15 Dist= 4.08D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3538 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4488 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4613 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0895 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4605 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3726 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4593 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3691 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3536 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0828 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.082 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0834 calculate D2E/DX2 analytically ! ! R16 R(11,15) 1.0847 calculate D2E/DX2 analytically ! ! R17 R(11,17) 2.08 calculate D2E/DX2 analytically ! ! R18 R(15,17) 2.1571 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4512 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.4246 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8167 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5423 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6403 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6094 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3861 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0045 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5331 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.448 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6425 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.1046 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.9829 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5176 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6886 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9579 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3504 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2182 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.8769 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.9036 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.0195 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 121.5058 calculate D2E/DX2 analytically ! ! A21 A(7,10,16) 112.5392 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 122.189 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 123.9074 calculate D2E/DX2 analytically ! ! A24 A(4,11,17) 97.9805 calculate D2E/DX2 analytically ! ! A25 A(14,11,15) 113.3888 calculate D2E/DX2 analytically ! ! A26 A(14,11,17) 99.4721 calculate D2E/DX2 analytically ! ! A27 A(11,17,18) 121.8212 calculate D2E/DX2 analytically ! ! A28 A(15,17,18) 114.0784 calculate D2E/DX2 analytically ! ! A29 A(17,18,19) 130.8413 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.8375 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.2973 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.4642 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.401 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.1322 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.4664 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.842 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.2433 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0727 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.1451 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.9435 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 6.9841 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.3189 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -174.1411 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 171.6656 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -1.1566 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -161.2388 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) -2.0849 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) 25.9784 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,16) -174.8677 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 2.0629 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.5704 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.9199 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -5.7134 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) 166.6428 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) -22.1369 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,17) 60.1075 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) -6.0068 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) 165.2135 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,17) -112.542 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.3477 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 179.0702 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.3133 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.2688 calculate D2E/DX2 analytically ! ! D35 D(4,11,17,18) -40.0514 calculate D2E/DX2 analytically ! ! D36 D(14,11,17,18) -164.7145 calculate D2E/DX2 analytically ! ! D37 D(11,17,18,19) 101.9445 calculate D2E/DX2 analytically ! ! D38 D(15,17,18,19) 134.4241 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 -1.560694 -0.578035 0.000000 2 6 0 -2.638612 -0.822779 -0.781633 3 6 0 -3.587296 0.232559 -1.130314 4 6 0 -3.333129 1.570335 -0.602259 5 6 0 -2.170586 1.759942 0.259211 6 6 0 -1.318319 0.745664 0.536811 7 1 0 -5.324977 0.674410 -2.339245 8 1 0 -0.849023 -1.364179 0.252361 9 1 0 -2.835961 -1.817093 -1.180911 10 6 0 -4.744146 -0.067316 -1.805404 11 6 0 -4.236079 2.583222 -0.784379 12 1 0 -2.012055 2.760547 0.662375 13 1 0 -0.442600 0.886662 1.166392 14 1 0 -4.178557 3.513810 -0.232628 15 1 0 -4.980616 2.595598 -1.573138 16 1 0 -4.967338 -1.076934 -2.124090 17 8 0 -5.852438 1.707616 0.188811 18 16 0 -6.153748 0.294640 0.052447 19 8 0 -5.908025 -0.799423 0.931234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353794 0.000000 3 C 2.458005 1.461273 0.000000 4 C 2.849515 2.498304 1.460509 0.000000 5 C 2.430081 2.823624 2.504146 1.459311 0.000000 6 C 1.448824 2.437515 2.861964 2.457035 1.353581 7 H 4.605487 3.447359 2.162471 2.790566 4.228538 8 H 1.090039 2.136559 3.458251 3.938595 3.392154 9 H 2.134507 1.089509 2.183607 3.472273 3.913037 10 C 3.695225 2.460103 1.372579 2.473950 3.771567 11 C 4.215030 3.762014 2.462967 1.369097 2.456243 12 H 3.433453 3.913816 3.476470 2.182004 1.090359 13 H 2.180812 3.396978 3.948648 3.456977 2.138114 14 H 4.863180 4.634527 3.452830 2.151388 2.711071 15 H 4.923675 4.218621 2.778738 2.169789 3.457180 16 H 4.045477 2.699954 2.146364 3.463328 4.642177 17 O 4.866099 4.203967 3.007782 2.644155 3.682897 18 S 4.675517 3.781600 2.826562 3.164163 4.249169 19 O 4.451460 3.691005 3.271200 3.820660 4.579347 6 7 8 9 10 6 C 0.000000 7 H 4.932553 0.000000 8 H 2.180043 5.559355 0.000000 9 H 3.438245 3.707361 2.491450 0.000000 10 C 4.228853 1.082824 4.592193 2.663246 0.000000 11 C 3.692626 2.692001 5.303674 4.634689 2.885477 12 H 2.134664 4.933269 4.305127 5.003130 4.642312 13 H 1.087721 6.014328 2.463111 4.306774 5.314597 14 H 4.054088 3.716760 5.925858 5.578560 3.951959 15 H 4.613736 2.096776 6.006858 4.921913 2.683464 16 H 4.870072 1.800390 4.763460 2.445443 1.081991 17 O 4.648085 2.781510 5.871467 4.837235 2.890603 18 S 4.880513 2.559546 5.561632 4.121686 2.360000 19 O 4.858834 3.634303 5.135496 3.864503 3.062643 11 12 13 14 15 11 C 0.000000 12 H 2.659102 0.000000 13 H 4.590676 2.495730 0.000000 14 H 1.083389 2.462147 4.776666 0.000000 15 H 1.084725 3.719823 5.569477 1.812010 0.000000 16 H 3.965641 5.587875 5.929269 5.027398 3.713653 17 O 2.080000 4.010171 5.558415 2.498365 2.157093 18 S 3.100861 4.858635 5.848810 3.787572 3.051749 19 O 4.144999 5.284340 5.724426 4.790575 4.319506 16 17 18 19 16 H 0.000000 17 O 3.726477 0.000000 18 S 2.833037 1.451166 0.000000 19 O 3.208880 2.615249 1.424647 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.526442 -1.154105 -0.243377 2 6 0 -1.448524 -1.398849 0.538256 3 6 0 -0.499840 -0.343511 0.886937 4 6 0 -0.754007 0.994265 0.358882 5 6 0 -1.916550 1.183872 -0.502588 6 6 0 -2.768817 0.169594 -0.780188 7 1 0 1.237841 0.098340 2.095868 8 1 0 -3.238113 -1.940249 -0.495738 9 1 0 -1.251175 -2.393163 0.937534 10 6 0 0.657010 -0.643386 1.562027 11 6 0 0.148943 2.007152 0.541002 12 1 0 -2.075081 2.184477 -0.905752 13 1 0 -3.644536 0.310592 -1.409769 14 1 0 0.091421 2.937740 -0.010749 15 1 0 0.893480 2.019528 1.329761 16 1 0 0.880202 -1.653004 1.880713 17 8 0 1.765302 1.131546 -0.432188 18 16 0 2.066612 -0.281430 -0.295824 19 8 0 1.820889 -1.375493 -1.174611 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6520343 0.8085905 0.6901358 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 340.9743297134 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) = -0.534529563424E-02 A.U. after 22 cycles NFock= 21 Conv=0.93D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.34D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.48D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.89D-04 Max=4.56D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.15D-05 Max=7.47D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.76D-05 Max=2.11D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.98D-06 Max=9.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.08D-06 Max=2.04D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.99D-07 Max=6.04D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.39D-07 Max=1.25D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=2.70D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.28D-09 Max=4.53D-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 -- -1.16820 -1.09727 -1.08345 -1.01515 -0.98888 Alpha occ. eigenvalues -- -0.90216 -0.84532 -0.77218 -0.74696 -0.71353 Alpha occ. eigenvalues -- -0.63232 -0.60999 -0.59060 -0.56482 -0.54320 Alpha occ. eigenvalues -- -0.53492 -0.52639 -0.51760 -0.51001 -0.49549 Alpha occ. eigenvalues -- -0.47858 -0.45357 -0.44105 -0.43274 -0.42560 Alpha occ. eigenvalues -- -0.39903 -0.37756 -0.34210 -0.31047 Alpha virt. eigenvalues -- -0.03353 -0.00999 0.02167 0.03251 0.04505 Alpha virt. eigenvalues -- 0.09385 0.10392 0.14185 0.14401 0.15967 Alpha virt. eigenvalues -- 0.17018 0.18297 0.18829 0.19453 0.20775 Alpha virt. eigenvalues -- 0.20891 0.21336 0.21504 0.21552 0.22404 Alpha virt. eigenvalues -- 0.22587 0.22752 0.23421 0.28393 0.29348 Alpha virt. eigenvalues -- 0.29927 0.30483 0.33535 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.059511 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.242664 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.809424 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.145751 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.078559 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209885 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.827894 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857770 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838777 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.528117 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.099060 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856936 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 H 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 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846711 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852812 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.849846 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.827269 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.639532 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.813755 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.615726 Mulliken charges: 1 1 C -0.059511 2 C -0.242664 3 C 0.190576 4 C -0.145751 5 C -0.078559 6 C -0.209885 7 H 0.172106 8 H 0.142230 9 H 0.161223 10 C -0.528117 11 C -0.099060 12 H 0.143064 13 H 0.153289 14 H 0.147188 15 H 0.150154 16 H 0.172731 17 O -0.639532 18 S 1.186245 19 O -0.615726 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082719 2 C -0.081441 3 C 0.190576 4 C -0.145751 5 C 0.064505 6 C -0.056596 10 C -0.183280 11 C 0.198282 17 O -0.639532 18 S 1.186245 19 O -0.615726 APT charges: 1 1 C -0.059511 2 C -0.242664 3 C 0.190576 4 C -0.145751 5 C -0.078559 6 C -0.209885 7 H 0.172106 8 H 0.142230 9 H 0.161223 10 C -0.528117 11 C -0.099060 12 H 0.143064 13 H 0.153289 14 H 0.147188 15 H 0.150154 16 H 0.172731 17 O -0.639532 18 S 1.186245 19 O -0.615726 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.082719 2 C -0.081441 3 C 0.190576 4 C -0.145751 5 C 0.064505 6 C -0.056596 10 C -0.183280 11 C 0.198282 17 O -0.639532 18 S 1.186245 19 O -0.615726 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2897 Y= 1.4029 Z= 2.3932 Tot= 2.7892 N-N= 3.409743297134D+02 E-N=-6.105298319933D+02 KE=-3.439125132210D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 98.459 5.327 123.644 19.425 1.792 51.652 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 0.000003701 0.000047078 0.000014181 2 6 -0.000022147 0.000007394 -0.000011500 3 6 -0.000032027 -0.000040035 -0.000023999 4 6 -0.000010099 0.000021928 -0.000023317 5 6 0.000003628 0.000013866 0.000002772 6 6 -0.000002763 -0.000047566 -0.000011453 7 1 0.000003252 0.000012141 0.000008007 8 1 -0.000006302 -0.000015435 -0.000007986 9 1 0.000013851 -0.000001033 0.000008192 10 6 -0.000731653 0.000183721 0.001055904 11 6 0.000681350 0.000380905 -0.000405989 12 1 0.000018709 -0.000006737 0.000002098 13 1 -0.000002855 0.000016358 0.000004404 14 1 0.000026453 -0.000003502 0.000002176 15 1 -0.000006605 -0.000010935 0.000001792 16 1 0.000008620 0.000000553 0.000011590 17 8 -0.000750775 -0.000439077 0.000410143 18 16 0.000814112 -0.000190495 -0.000940092 19 8 -0.000008447 0.000070873 -0.000096922 ------------------------------------------------------------------- Cartesian Forces: Max 0.001055904 RMS 0.000295962 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002747376 RMS 0.000639642 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 --- -0.04283 0.00580 0.00727 0.00857 0.01079 Eigenvalues --- 0.01487 0.01735 0.01964 0.02270 0.02311 Eigenvalues --- 0.02615 0.02726 0.02871 0.03051 0.03280 Eigenvalues --- 0.03458 0.06353 0.07337 0.08074 0.08622 Eigenvalues --- 0.09576 0.10320 0.10831 0.10939 0.11150 Eigenvalues --- 0.11285 0.13795 0.14792 0.14960 0.16471 Eigenvalues --- 0.19274 0.23507 0.25613 0.26249 0.26378 Eigenvalues --- 0.26830 0.27249 0.27455 0.28035 0.28119 Eigenvalues --- 0.30467 0.40325 0.41597 0.43758 0.46320 Eigenvalues --- 0.49188 0.59265 0.64208 0.67569 0.70807 Eigenvalues --- 0.85185 Eigenvectors required to have negative eigenvalues: R17 D19 D26 D29 D17 1 -0.69816 0.30957 -0.29749 -0.25514 0.24119 R18 R19 A29 R7 D18 1 -0.17422 0.15620 -0.13617 0.12875 -0.11481 RFO step: Lambda0=2.406874105D-05 Lambda=-1.53211461D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01325958 RMS(Int)= 0.00007589 Iteration 2 RMS(Cart)= 0.00009371 RMS(Int)= 0.00002064 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55830 0.00006 0.00000 0.00039 0.00039 2.55869 R2 2.73788 0.00010 0.00000 -0.00029 -0.00029 2.73759 R3 2.05987 0.00001 0.00000 0.00014 0.00014 2.06002 R4 2.76141 -0.00007 0.00000 -0.00123 -0.00123 2.76018 R5 2.05887 0.00000 0.00000 0.00018 0.00018 2.05905 R6 2.75996 -0.00052 0.00000 -0.00017 -0.00017 2.75980 R7 2.59380 0.00003 0.00000 0.00307 0.00307 2.59687 R8 2.75770 -0.00005 0.00000 0.00077 0.00077 2.75846 R9 2.58722 -0.00050 0.00000 -0.00147 -0.00147 2.58575 R10 2.55790 0.00006 0.00000 -0.00006 -0.00006 2.55784 R11 2.06048 0.00000 0.00000 0.00003 0.00003 2.06051 R12 2.05549 0.00000 0.00000 0.00019 0.00019 2.05569 R13 2.04624 0.00000 0.00000 0.00170 0.00170 2.04794 R14 2.04467 -0.00001 0.00000 0.00131 0.00131 2.04598 R15 2.04731 0.00000 0.00000 -0.00026 -0.00026 2.04705 R16 2.04983 -0.00007 0.00000 -0.00040 -0.00038 2.04945 R17 3.93063 -0.00002 0.00000 0.04566 0.04566 3.97629 R18 4.07631 -0.00004 0.00000 0.00548 0.00547 4.08179 R19 2.74231 0.00005 0.00000 0.00104 0.00104 2.74335 R20 2.69219 -0.00012 0.00000 0.00229 0.00229 2.69449 A1 2.10865 0.00002 0.00000 -0.00002 -0.00002 2.10862 A2 2.12131 -0.00003 0.00000 -0.00033 -0.00033 2.12098 A3 2.05321 0.00001 0.00000 0.00036 0.00036 2.05357 A4 2.12248 -0.00016 0.00000 -0.00013 -0.00013 2.12236 A5 2.11859 0.00006 0.00000 -0.00043 -0.00043 2.11815 A6 2.04211 0.00009 0.00000 0.00056 0.00056 2.04268 A7 2.05134 0.00012 0.00000 0.00069 0.00069 2.05203 A8 2.10221 0.00053 0.00000 -0.00001 -0.00001 2.10221 A9 2.12306 -0.00070 0.00000 -0.00093 -0.00093 2.12213 A10 2.06131 0.00020 0.00000 -0.00050 -0.00050 2.06081 A11 2.11155 -0.00135 0.00000 0.00097 0.00097 2.11252 A12 2.10343 0.00110 0.00000 -0.00028 -0.00028 2.10315 A13 2.12387 -0.00020 0.00000 -0.00007 -0.00007 2.12380 A14 2.04130 0.00012 0.00000 0.00006 0.00006 2.04136 A15 2.11796 0.00008 0.00000 0.00001 0.00002 2.11798 A16 2.09820 0.00000 0.00000 0.00009 0.00009 2.09829 A17 2.05734 0.00001 0.00000 0.00020 0.00020 2.05754 A18 2.12762 -0.00002 0.00000 -0.00028 -0.00028 2.12733 A19 2.14709 -0.00001 0.00000 -0.00378 -0.00387 2.14323 A20 2.12068 -0.00001 0.00000 -0.00266 -0.00275 2.11793 A21 1.96418 0.00002 0.00000 -0.00102 -0.00112 1.96306 A22 2.13260 0.00015 0.00000 0.00045 0.00043 2.13303 A23 2.16259 0.00035 0.00000 0.00175 0.00171 2.16430 A24 1.71008 -0.00275 0.00000 -0.00643 -0.00643 1.70366 A25 1.97901 -0.00039 0.00000 -0.00049 -0.00052 1.97849 A26 1.73612 0.00226 0.00000 0.01244 0.01244 1.74856 A27 2.12618 -0.00220 0.00000 -0.00809 -0.00814 2.11804 A28 1.99104 -0.00154 0.00000 -0.00419 -0.00413 1.98691 A29 2.28361 0.00006 0.00000 -0.00636 -0.00636 2.27725 D1 0.01462 0.00014 0.00000 0.00011 0.00011 0.01473 D2 -3.12933 0.00028 0.00000 0.00091 0.00091 -3.12842 D3 -3.13224 -0.00003 0.00000 -0.00002 -0.00002 -3.13226 D4 0.00700 0.00011 0.00000 0.00078 0.00078 0.00778 D5 -0.00231 -0.00012 0.00000 0.00078 0.00078 -0.00153 D6 3.13228 -0.00014 0.00000 0.00040 0.00040 3.13268 D7 -3.13883 0.00005 0.00000 0.00090 0.00090 -3.13793 D8 -0.00425 0.00003 0.00000 0.00053 0.00053 -0.00372 D9 -0.00127 0.00009 0.00000 -0.00188 -0.00188 -0.00314 D10 -3.02195 0.00059 0.00000 0.00050 0.00050 -3.02145 D11 -3.14061 -0.00004 0.00000 -0.00264 -0.00264 3.13994 D12 0.12189 0.00045 0.00000 -0.00026 -0.00026 0.12163 D13 -0.02302 -0.00034 0.00000 0.00275 0.00275 -0.02027 D14 -3.03934 -0.00006 0.00000 0.00104 0.00104 -3.03830 D15 2.99613 -0.00075 0.00000 0.00041 0.00041 2.99654 D16 -0.02019 -0.00047 0.00000 -0.00130 -0.00130 -0.02149 D17 -2.81415 -0.00023 0.00000 0.01537 0.01535 -2.79880 D18 -0.03639 -0.00022 0.00000 -0.01042 -0.01041 -0.04680 D19 0.45341 0.00022 0.00000 0.01772 0.01771 0.47112 D20 -3.05202 0.00023 0.00000 -0.00807 -0.00805 -3.06007 D21 0.03600 0.00037 0.00000 -0.00200 -0.00200 0.03401 D22 -3.11664 0.00024 0.00000 -0.00163 -0.00163 -3.11827 D23 3.05293 -0.00009 0.00000 -0.00020 -0.00021 3.05272 D24 -0.09972 -0.00023 0.00000 0.00017 0.00017 -0.09955 D25 2.90846 -0.00111 0.00000 -0.00298 -0.00298 2.90549 D26 -0.38636 -0.00022 0.00000 0.01142 0.01142 -0.37494 D27 1.04907 -0.00202 0.00000 -0.01391 -0.01391 1.03517 D28 -0.10484 -0.00076 0.00000 -0.00471 -0.00471 -0.10955 D29 2.88352 0.00014 0.00000 0.00968 0.00968 2.89320 D30 -1.96423 -0.00166 0.00000 -0.01565 -0.01564 -1.97987 D31 -0.02352 -0.00014 0.00000 0.00021 0.00021 -0.02331 D32 3.12536 -0.00012 0.00000 0.00060 0.00060 3.12596 D33 3.12961 0.00000 0.00000 -0.00018 -0.00018 3.12943 D34 -0.00469 0.00002 0.00000 0.00021 0.00021 -0.00448 D35 -0.69903 -0.00005 0.00000 0.00152 0.00149 -0.69754 D36 -2.87481 -0.00003 0.00000 -0.00058 -0.00057 -2.87538 D37 1.77927 0.00018 0.00000 0.00267 0.00269 1.78196 D38 2.34614 -0.00022 0.00000 -0.00138 -0.00140 2.34474 Item Value Threshold Converged? Maximum Force 0.002747 0.000450 NO RMS Force 0.000640 0.000300 NO Maximum Displacement 0.044093 0.001800 NO RMS Displacement 0.013298 0.001200 NO Predicted change in Energy=-6.482506D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.563879 -0.577357 0.004128 2 6 0 -2.645545 -0.821312 -0.772916 3 6 0 -3.590282 0.236046 -1.123470 4 6 0 -3.330634 1.574969 -0.601263 5 6 0 -2.163463 1.764119 0.254720 6 6 0 -1.314185 0.747745 0.533661 7 1 0 -5.322051 0.680012 -2.340086 8 1 0 -0.854940 -1.365618 0.257895 9 1 0 -2.848504 -1.817122 -1.165864 10 6 0 -4.752305 -0.062409 -1.793593 11 6 0 -4.229687 2.590150 -0.784045 12 1 0 -1.999413 2.765925 0.652697 13 1 0 -0.435582 0.888378 1.159469 14 1 0 -4.168904 3.521357 -0.233959 15 1 0 -4.983586 2.599656 -1.563619 16 1 0 -4.974388 -1.072583 -2.113643 17 8 0 -5.866256 1.691138 0.185965 18 16 0 -6.151623 0.276131 0.031663 19 8 0 -5.898965 -0.819975 0.907901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353999 0.000000 3 C 2.457521 1.460624 0.000000 4 C 2.849636 2.498194 1.460422 0.000000 5 C 2.429981 2.823631 2.504042 1.459717 0.000000 6 C 1.448671 2.437540 2.861562 2.457319 1.353550 7 H 4.604364 3.445820 2.162471 2.791092 4.229064 8 H 1.090114 2.136611 3.457686 3.938815 3.392270 9 H 2.134516 1.089604 2.183467 3.472391 3.913135 10 C 3.696354 2.460926 1.374205 2.474633 3.772784 11 C 4.214362 3.761344 2.462896 1.368320 2.455736 12 H 3.433346 3.913838 3.476481 2.182416 1.090373 13 H 2.180882 3.397218 3.948352 3.457298 2.138005 14 H 4.862335 4.633560 3.452435 2.150822 2.710809 15 H 4.923986 4.218373 2.778791 2.169876 3.457972 16 H 4.044969 2.698925 2.146789 3.463922 4.642986 17 O 4.867194 4.195812 3.001994 2.657556 3.704151 18 S 4.666540 3.760893 2.810054 3.169472 4.262544 19 O 4.434934 3.661952 3.251409 3.822258 4.588917 6 7 8 9 10 6 C 0.000000 7 H 4.932139 0.000000 8 H 2.180196 5.557804 0.000000 9 H 3.438177 3.705794 2.491032 0.000000 10 C 4.230027 1.083722 4.593083 2.664117 0.000000 11 C 3.692013 2.695023 5.303080 4.634382 2.885895 12 H 2.134656 4.934339 4.305268 5.003243 4.643514 13 H 1.087822 6.013974 2.463574 4.306866 5.315889 14 H 4.053589 3.720049 5.925100 5.577747 3.951734 15 H 4.614397 2.098211 6.007248 4.921861 2.681971 16 H 4.870205 1.801038 4.762343 2.443769 1.082684 17 O 4.661785 2.774791 5.870453 4.821012 2.869575 18 S 4.886229 2.544897 5.549899 4.089789 2.324706 19 O 4.859837 3.623839 5.114922 3.821010 3.030974 11 12 13 14 15 11 C 0.000000 12 H 2.658805 0.000000 13 H 4.590044 2.495510 0.000000 14 H 1.083253 2.462423 4.776182 0.000000 15 H 1.084523 3.720886 5.570280 1.811418 0.000000 16 H 3.967118 5.589030 5.929536 5.028549 3.713213 17 O 2.104164 4.040480 5.575335 2.531214 2.159989 18 S 3.116714 4.881148 5.858321 3.812246 3.050901 19 O 4.156697 5.303802 5.729775 4.810834 4.317430 16 17 18 19 16 H 0.000000 17 O 3.704292 0.000000 18 S 2.794146 1.451718 0.000000 19 O 3.169918 2.613034 1.425861 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.514700 -1.172059 -0.230652 2 6 0 -1.426605 -1.402135 0.541636 3 6 0 -0.489072 -0.334650 0.880649 4 6 0 -0.763212 0.998902 0.352142 5 6 0 -1.936780 1.172976 -0.498277 6 6 0 -2.778808 0.147715 -0.766461 7 1 0 1.245628 0.131332 2.084792 8 1 0 -3.218225 -1.967866 -0.475789 9 1 0 -1.212843 -2.393838 0.939213 10 6 0 0.679243 -0.619159 1.545879 11 6 0 0.128056 2.022835 0.523895 12 1 0 -2.111715 2.170981 -0.901140 13 1 0 -3.662107 0.277109 -1.388071 14 1 0 0.056135 2.950239 -0.031249 15 1 0 0.886228 2.043402 1.299099 16 1 0 0.911841 -1.625489 1.870536 17 8 0 1.766835 1.132254 -0.450157 18 16 0 2.065275 -0.279314 -0.289245 19 8 0 1.817156 -1.382679 -1.157636 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575451 0.8109526 0.6888819 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0698240158 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:\Labs\Year 3\Computational\Exercises\3\TS_2_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.004356 -0.001569 -0.002909 Ang= 0.63 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) = -0.540805456143E-02 A.U. after 15 cycles NFock= 14 Conv=0.92D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010802 0.000011553 0.000010634 2 6 -0.000017531 0.000012817 -0.000015699 3 6 0.000111813 0.000026541 0.000043806 4 6 0.000047399 -0.000052136 -0.000003941 5 6 -0.000013635 0.000004644 -0.000012685 6 6 0.000004504 -0.000015123 -0.000001006 7 1 0.000008137 0.000014869 -0.000032633 8 1 -0.000000167 -0.000000345 0.000000251 9 1 -0.000000451 -0.000001013 0.000000772 10 6 -0.000052307 -0.000026411 -0.000042298 11 6 -0.000052679 0.000008390 0.000013381 12 1 0.000000323 -0.000000077 -0.000000136 13 1 -0.000000327 -0.000000003 -0.000000016 14 1 0.000015445 0.000016149 -0.000005459 15 1 0.000005826 0.000002405 -0.000011009 16 1 0.000020508 -0.000025096 -0.000044835 17 8 -0.000012167 0.000051140 0.000018421 18 16 -0.000079820 -0.000003774 0.000054662 19 8 0.000004326 -0.000024531 0.000027790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111813 RMS 0.000029328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000305172 RMS 0.000064447 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 --- -0.04431 0.00580 0.00726 0.00857 0.01079 Eigenvalues --- 0.01488 0.01735 0.01961 0.02270 0.02310 Eigenvalues --- 0.02627 0.02727 0.02863 0.03051 0.03266 Eigenvalues --- 0.03459 0.06351 0.07345 0.08082 0.08621 Eigenvalues --- 0.09577 0.10320 0.10831 0.10939 0.11150 Eigenvalues --- 0.11285 0.13795 0.14792 0.14961 0.16471 Eigenvalues --- 0.19276 0.23539 0.25663 0.26250 0.26381 Eigenvalues --- 0.26834 0.27249 0.27456 0.28035 0.28127 Eigenvalues --- 0.30496 0.40326 0.41604 0.43779 0.46321 Eigenvalues --- 0.49209 0.59341 0.64208 0.67573 0.70811 Eigenvalues --- 0.85373 Eigenvectors required to have negative eigenvalues: R17 D26 D19 D29 D17 1 -0.71073 -0.29941 0.29544 -0.25509 0.22834 R18 R19 A29 R7 D18 1 -0.17421 0.15537 -0.13160 0.12720 -0.10712 RFO step: Lambda0=2.668726082D-07 Lambda=-6.87520858D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00072197 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55869 0.00000 0.00000 0.00005 0.00005 2.55874 R2 2.73759 -0.00002 0.00000 -0.00007 -0.00007 2.73753 R3 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76018 -0.00001 0.00000 -0.00007 -0.00007 2.76011 R5 2.05905 0.00000 0.00000 -0.00001 -0.00001 2.05905 R6 2.75980 0.00003 0.00000 -0.00018 -0.00018 2.75962 R7 2.59687 0.00009 0.00000 0.00014 0.00014 2.59701 R8 2.75846 0.00000 0.00000 -0.00012 -0.00012 2.75834 R9 2.58575 0.00010 0.00000 0.00025 0.00025 2.58600 R10 2.55784 0.00000 0.00000 0.00006 0.00006 2.55790 R11 2.06051 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05569 0.00000 0.00000 -0.00001 -0.00001 2.05568 R13 2.04794 0.00002 0.00000 0.00000 0.00000 2.04794 R14 2.04598 0.00003 0.00000 0.00004 0.00004 2.04602 R15 2.04705 0.00001 0.00000 0.00005 0.00005 2.04710 R16 2.04945 0.00001 0.00000 0.00003 0.00003 2.04948 R17 3.97629 0.00009 0.00000 -0.00235 -0.00235 3.97394 R18 4.08179 0.00001 0.00000 -0.00026 -0.00026 4.08153 R19 2.74335 0.00003 0.00000 0.00022 0.00022 2.74357 R20 2.69449 0.00004 0.00000 0.00002 0.00002 2.69451 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12098 0.00000 0.00000 -0.00002 -0.00002 2.12096 A3 2.05357 0.00000 0.00000 0.00002 0.00002 2.05359 A4 2.12236 0.00001 0.00000 -0.00003 -0.00003 2.12232 A5 2.11815 -0.00001 0.00000 -0.00001 -0.00001 2.11815 A6 2.04268 -0.00001 0.00000 0.00004 0.00004 2.04271 A7 2.05203 -0.00001 0.00000 0.00002 0.00002 2.05205 A8 2.10221 -0.00005 0.00000 0.00004 0.00004 2.10225 A9 2.12213 0.00006 0.00000 -0.00006 -0.00006 2.12207 A10 2.06081 -0.00002 0.00000 0.00006 0.00006 2.06087 A11 2.11252 0.00013 0.00000 -0.00009 -0.00009 2.11243 A12 2.10315 -0.00011 0.00000 0.00003 0.00003 2.10318 A13 2.12380 0.00002 0.00000 -0.00003 -0.00003 2.12377 A14 2.04136 -0.00001 0.00000 0.00005 0.00005 2.04141 A15 2.11798 -0.00001 0.00000 -0.00002 -0.00002 2.11796 A16 2.09829 0.00000 0.00000 -0.00002 -0.00002 2.09827 A17 2.05754 0.00000 0.00000 0.00003 0.00003 2.05757 A18 2.12733 0.00000 0.00000 -0.00001 -0.00001 2.12732 A19 2.14323 -0.00001 0.00000 -0.00004 -0.00004 2.14318 A20 2.11793 -0.00001 0.00000 -0.00008 -0.00008 2.11785 A21 1.96306 0.00000 0.00000 -0.00006 -0.00006 1.96300 A22 2.13303 -0.00002 0.00000 -0.00011 -0.00011 2.13292 A23 2.16430 -0.00003 0.00000 -0.00016 -0.00016 2.16414 A24 1.70366 0.00031 0.00000 0.00067 0.00067 1.70432 A25 1.97849 0.00004 0.00000 0.00011 0.00011 1.97860 A26 1.74856 -0.00021 0.00000 -0.00042 -0.00042 1.74814 A27 2.11804 0.00019 0.00000 0.00012 0.00012 2.11816 A28 1.98691 0.00013 0.00000 0.00003 0.00004 1.98695 A29 2.27725 -0.00001 0.00000 -0.00011 -0.00011 2.27714 D1 0.01473 -0.00001 0.00000 0.00000 0.00000 0.01472 D2 -3.12842 -0.00003 0.00000 0.00002 0.00002 -3.12840 D3 -3.13226 0.00000 0.00000 -0.00001 -0.00001 -3.13227 D4 0.00778 -0.00001 0.00000 0.00002 0.00002 0.00780 D5 -0.00153 0.00001 0.00000 -0.00001 -0.00001 -0.00154 D6 3.13268 0.00001 0.00000 -0.00001 -0.00001 3.13267 D7 -3.13793 -0.00001 0.00000 -0.00001 -0.00001 -3.13794 D8 -0.00372 0.00000 0.00000 -0.00001 -0.00001 -0.00373 D9 -0.00314 -0.00001 0.00000 0.00008 0.00008 -0.00307 D10 -3.02145 -0.00006 0.00000 0.00000 0.00000 -3.02145 D11 3.13994 0.00001 0.00000 0.00005 0.00005 3.13999 D12 0.12163 -0.00004 0.00000 -0.00003 -0.00003 0.12160 D13 -0.02027 0.00003 0.00000 -0.00013 -0.00013 -0.02041 D14 -3.03830 0.00000 0.00000 -0.00015 -0.00015 -3.03845 D15 2.99654 0.00007 0.00000 -0.00004 -0.00004 2.99650 D16 -0.02149 0.00004 0.00000 -0.00006 -0.00006 -0.02155 D17 -2.79880 0.00005 0.00000 0.00019 0.00019 -2.79861 D18 -0.04680 -0.00002 0.00000 -0.00039 -0.00039 -0.04719 D19 0.47112 0.00000 0.00000 0.00010 0.00010 0.47122 D20 -3.06007 -0.00006 0.00000 -0.00048 -0.00048 -3.06055 D21 0.03401 -0.00004 0.00000 0.00012 0.00012 0.03413 D22 -3.11827 -0.00002 0.00000 0.00009 0.00009 -3.11818 D23 3.05272 0.00001 0.00000 0.00013 0.00013 3.05285 D24 -0.09955 0.00003 0.00000 0.00010 0.00010 -0.09946 D25 2.90549 0.00012 0.00000 0.00042 0.00042 2.90591 D26 -0.37494 0.00002 0.00000 -0.00103 -0.00103 -0.37597 D27 1.03517 0.00018 0.00000 0.00051 0.00051 1.03567 D28 -0.10955 0.00009 0.00000 0.00041 0.00041 -0.10915 D29 2.89320 -0.00002 0.00000 -0.00104 -0.00104 2.89216 D30 -1.97987 0.00014 0.00000 0.00049 0.00049 -1.97938 D31 -0.02331 0.00002 0.00000 -0.00005 -0.00005 -0.02336 D32 3.12596 0.00001 0.00000 -0.00005 -0.00005 3.12591 D33 3.12943 0.00000 0.00000 -0.00001 -0.00001 3.12942 D34 -0.00448 0.00000 0.00000 -0.00001 -0.00001 -0.00449 D35 -0.69754 0.00001 0.00000 0.00023 0.00023 -0.69731 D36 -2.87538 0.00000 0.00000 0.00026 0.00026 -2.87512 D37 1.78196 -0.00001 0.00000 -0.00039 -0.00039 1.78156 D38 2.34474 0.00002 0.00000 -0.00021 -0.00021 2.34453 Item Value Threshold Converged? Maximum Force 0.000305 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.002669 0.001800 NO RMS Displacement 0.000722 0.001200 YES Predicted change in Energy=-2.103222D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.563573 -0.577376 0.003842 2 6 0 -2.645180 -0.821407 -0.773306 3 6 0 -3.590134 0.235803 -1.123558 4 6 0 -3.330796 1.574584 -0.601095 5 6 0 -2.163805 1.763856 0.254995 6 6 0 -1.314242 0.747619 0.533719 7 1 0 -5.321918 0.679789 -2.340222 8 1 0 -0.854451 -1.365536 0.257407 9 1 0 -2.847880 -1.817167 -1.166502 10 6 0 -4.752155 -0.062688 -1.793824 11 6 0 -4.230175 2.589659 -0.783845 12 1 0 -2.000028 2.765594 0.653252 13 1 0 -0.435710 0.888347 1.159597 14 1 0 -4.169377 3.520930 -0.233813 15 1 0 -4.983348 2.599365 -1.564143 16 1 0 -4.973802 -1.072789 -2.114474 17 8 0 -5.866141 1.692168 0.185893 18 16 0 -6.152045 0.277063 0.032424 19 8 0 -5.899429 -0.818563 0.909293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354025 0.000000 3 C 2.457487 1.460585 0.000000 4 C 2.849554 2.498099 1.460328 0.000000 5 C 2.429964 2.823599 2.503951 1.459652 0.000000 6 C 1.448636 2.437530 2.861504 2.457268 1.353581 7 H 4.604374 3.445830 2.162515 2.791019 4.228951 8 H 1.090113 2.136622 3.457646 3.938733 3.392272 9 H 2.134533 1.089600 2.183454 3.472300 3.913098 10 C 3.696426 2.460987 1.374280 2.474575 3.772728 11 C 4.214419 3.761342 2.462863 1.368451 2.455815 12 H 3.433318 3.913804 3.476396 2.182392 1.090372 13 H 2.180868 3.397223 3.948291 3.457236 2.138021 14 H 4.862387 4.633586 3.452423 2.150901 2.710823 15 H 4.923933 4.218309 2.778774 2.169923 3.457913 16 H 4.045042 2.698964 2.146827 3.463867 4.642955 17 O 4.867861 4.196751 3.002644 2.657283 3.703675 18 S 4.667436 3.762173 2.810941 3.169283 4.262177 19 O 4.435950 3.663507 3.252233 3.821819 4.588233 6 7 8 9 10 6 C 0.000000 7 H 4.932099 0.000000 8 H 2.180179 5.557814 0.000000 9 H 3.438157 3.705843 2.491032 0.000000 10 C 4.230047 1.083722 4.593153 2.664206 0.000000 11 C 3.692120 2.694776 5.303140 4.634359 2.885735 12 H 2.134669 4.934209 4.305261 5.003204 4.643443 13 H 1.087817 6.013922 2.463591 4.306867 5.315906 14 H 4.053659 3.719864 5.925165 5.577772 3.951655 15 H 4.614361 2.098023 6.007185 4.921798 2.681926 16 H 4.870235 1.801022 4.762412 2.443828 1.082705 17 O 4.661860 2.775310 5.871261 4.822272 2.870499 18 S 4.886415 2.545732 5.550968 4.091544 2.326006 19 O 4.859827 3.624628 5.116242 3.823361 3.032231 11 12 13 14 15 11 C 0.000000 12 H 2.658902 0.000000 13 H 4.590142 2.495503 0.000000 14 H 1.083280 2.462416 4.776228 0.000000 15 H 1.084541 3.720843 5.570220 1.811521 0.000000 16 H 3.967000 5.588992 5.929577 5.028543 3.713176 17 O 2.102918 4.039492 5.575286 2.529729 2.159851 18 S 3.115763 4.880313 5.858385 3.811106 3.050896 19 O 4.155611 5.302552 5.729609 4.809466 4.317328 16 17 18 19 16 H 0.000000 17 O 3.705800 0.000000 18 S 2.796343 1.451832 0.000000 19 O 3.172473 2.613080 1.425872 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515674 -1.170889 -0.231228 2 6 0 -1.427958 -1.401915 0.541355 3 6 0 -0.489723 -0.335208 0.880709 4 6 0 -0.762703 0.998548 0.352378 5 6 0 -1.935782 1.173696 -0.498382 6 6 0 -2.778576 0.149123 -0.766951 7 1 0 1.244935 0.129409 2.085517 8 1 0 -3.219745 -1.966125 -0.476642 9 1 0 -1.215087 -2.393833 0.938862 10 6 0 0.678269 -0.620629 1.546271 11 6 0 0.129397 2.021835 0.524711 12 1 0 -2.109808 2.171878 -0.901194 13 1 0 -3.661577 0.279319 -1.388807 14 1 0 0.058099 2.949551 -0.030047 15 1 0 0.886657 2.041901 1.300844 16 1 0 0.909812 -1.627135 1.871211 17 8 0 1.767332 1.132262 -0.448992 18 16 0 2.065508 -0.279626 -0.289373 19 8 0 1.817054 -1.382052 -1.158878 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575062 0.8107407 0.6888749 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0618065932 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:\Labs\Year 3\Computational\Exercises\3\TS_2_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000276 0.000074 0.000193 Ang= -0.04 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) = -0.540825051718E-02 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000239 -0.000000381 -0.000000235 2 6 0.000000443 -0.000000395 0.000000461 3 6 -0.000003172 -0.000000653 0.000000862 4 6 -0.000001681 0.000003378 -0.000000836 5 6 0.000000399 -0.000000296 0.000000865 6 6 -0.000000180 0.000000575 -0.000000024 7 1 -0.000001550 -0.000000629 0.000001757 8 1 0.000000034 0.000000006 0.000000002 9 1 0.000000061 0.000000050 -0.000000132 10 6 0.000000647 0.000000436 0.000001366 11 6 0.000001963 0.000000226 -0.000000381 12 1 -0.000000035 0.000000013 0.000000061 13 1 0.000000034 -0.000000004 0.000000023 14 1 -0.000000433 -0.000001112 0.000000609 15 1 -0.000000115 -0.000000069 0.000000994 16 1 -0.000002306 0.000001049 0.000002638 17 8 0.000001670 -0.000002668 -0.000002664 18 16 0.000004416 0.000000024 -0.000004292 19 8 0.000000044 0.000000450 -0.000001076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004416 RMS 0.000001410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000021278 RMS 0.000004457 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 --- -0.05040 0.00574 0.00722 0.00857 0.01079 Eigenvalues --- 0.01488 0.01731 0.01961 0.02271 0.02311 Eigenvalues --- 0.02647 0.02728 0.02865 0.03051 0.03264 Eigenvalues --- 0.03458 0.06363 0.07389 0.08087 0.08621 Eigenvalues --- 0.09594 0.10320 0.10831 0.10939 0.11150 Eigenvalues --- 0.11286 0.13796 0.14792 0.14963 0.16471 Eigenvalues --- 0.19279 0.23596 0.25761 0.26250 0.26387 Eigenvalues --- 0.26842 0.27250 0.27458 0.28036 0.28145 Eigenvalues --- 0.30554 0.40327 0.41619 0.43822 0.46321 Eigenvalues --- 0.49252 0.59478 0.64208 0.67576 0.70817 Eigenvalues --- 0.85657 Eigenvectors required to have negative eigenvalues: R17 D26 D19 D29 D17 1 -0.71669 -0.30414 0.28114 -0.25796 0.21591 R18 R19 R7 A29 R6 1 -0.17081 0.15637 0.12841 -0.12827 -0.10724 RFO step: Lambda0=1.794633716D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004835 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55874 0.00000 0.00000 0.00000 0.00000 2.55873 R2 2.73753 0.00000 0.00000 0.00000 0.00000 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76011 0.00000 0.00000 0.00000 0.00000 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75962 0.00000 0.00000 0.00001 0.00001 2.75963 R7 2.59701 0.00000 0.00000 0.00000 0.00000 2.59701 R8 2.75834 0.00000 0.00000 0.00001 0.00001 2.75835 R9 2.58600 -0.00001 0.00000 -0.00002 -0.00002 2.58598 R10 2.55790 0.00000 0.00000 0.00000 0.00000 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R14 2.04602 0.00000 0.00000 0.00000 0.00000 2.04602 R15 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R16 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R17 3.97394 -0.00001 0.00000 0.00018 0.00018 3.97412 R18 4.08153 0.00000 0.00000 0.00000 0.00000 4.08153 R19 2.74357 0.00000 0.00000 -0.00001 -0.00001 2.74355 R20 2.69451 0.00000 0.00000 0.00000 0.00000 2.69451 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12232 0.00000 0.00000 0.00000 0.00000 2.12233 A5 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A8 2.10225 0.00000 0.00000 -0.00001 -0.00001 2.10224 A9 2.12207 0.00000 0.00000 0.00001 0.00001 2.12208 A10 2.06087 0.00000 0.00000 -0.00001 -0.00001 2.06087 A11 2.11243 -0.00001 0.00000 0.00001 0.00001 2.11244 A12 2.10318 0.00001 0.00000 -0.00001 -0.00001 2.10318 A13 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A14 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A15 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.14318 0.00000 0.00000 0.00000 0.00000 2.14319 A20 2.11785 0.00000 0.00000 0.00001 0.00001 2.11786 A21 1.96300 0.00000 0.00000 0.00000 0.00000 1.96300 A22 2.13292 0.00000 0.00000 0.00000 0.00000 2.13293 A23 2.16414 0.00000 0.00000 0.00001 0.00001 2.16416 A24 1.70432 -0.00002 0.00000 -0.00004 -0.00004 1.70428 A25 1.97860 0.00000 0.00000 0.00000 0.00000 1.97860 A26 1.74814 0.00002 0.00000 0.00005 0.00005 1.74819 A27 2.11816 -0.00001 0.00000 0.00001 0.00001 2.11817 A28 1.98695 -0.00001 0.00000 0.00003 0.00003 1.98698 A29 2.27714 0.00000 0.00000 0.00001 0.00001 2.27715 D1 0.01472 0.00000 0.00000 0.00000 0.00000 0.01472 D2 -3.12840 0.00000 0.00000 0.00000 0.00000 -3.12840 D3 -3.13227 0.00000 0.00000 0.00000 0.00000 -3.13227 D4 0.00780 0.00000 0.00000 0.00000 0.00000 0.00780 D5 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00155 D6 3.13267 0.00000 0.00000 0.00000 0.00000 3.13267 D7 -3.13794 0.00000 0.00000 0.00000 0.00000 -3.13795 D8 -0.00373 0.00000 0.00000 0.00000 0.00000 -0.00373 D9 -0.00307 0.00000 0.00000 0.00001 0.00001 -0.00306 D10 -3.02145 0.00000 0.00000 0.00000 0.00000 -3.02145 D11 3.13999 0.00000 0.00000 0.00001 0.00001 3.14000 D12 0.12160 0.00000 0.00000 0.00001 0.00001 0.12161 D13 -0.02041 0.00000 0.00000 -0.00001 -0.00001 -0.02041 D14 -3.03845 0.00000 0.00000 0.00000 0.00000 -3.03844 D15 2.99650 -0.00001 0.00000 0.00000 0.00000 2.99649 D16 -0.02155 0.00000 0.00000 0.00001 0.00001 -0.02154 D17 -2.79861 0.00000 0.00000 -0.00002 -0.00002 -2.79862 D18 -0.04719 0.00000 0.00000 0.00003 0.00003 -0.04716 D19 0.47122 0.00000 0.00000 -0.00002 -0.00002 0.47120 D20 -3.06055 0.00000 0.00000 0.00003 0.00003 -3.06052 D21 0.03413 0.00000 0.00000 0.00000 0.00000 0.03413 D22 -3.11818 0.00000 0.00000 0.00000 0.00000 -3.11818 D23 3.05285 0.00000 0.00000 -0.00001 -0.00001 3.05284 D24 -0.09946 0.00000 0.00000 -0.00001 -0.00001 -0.09946 D25 2.90591 -0.00001 0.00000 -0.00003 -0.00003 2.90588 D26 -0.37597 0.00000 0.00000 0.00007 0.00007 -0.37590 D27 1.03567 -0.00001 0.00000 -0.00006 -0.00006 1.03562 D28 -0.10915 -0.00001 0.00000 -0.00002 -0.00002 -0.10917 D29 2.89216 0.00000 0.00000 0.00008 0.00008 2.89224 D30 -1.97938 -0.00001 0.00000 -0.00005 -0.00005 -1.97943 D31 -0.02336 0.00000 0.00000 0.00000 0.00000 -0.02336 D32 3.12591 0.00000 0.00000 0.00000 0.00000 3.12592 D33 3.12942 0.00000 0.00000 0.00000 0.00000 3.12942 D34 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D35 -0.69731 0.00000 0.00000 0.00002 0.00002 -0.69728 D36 -2.87512 0.00000 0.00000 0.00002 0.00002 -2.87510 D37 1.78156 0.00000 0.00000 -0.00001 -0.00001 1.78155 D38 2.34453 0.00000 0.00000 -0.00001 -0.00001 2.34452 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000168 0.001800 YES RMS Displacement 0.000048 0.001200 YES Predicted change in Energy=-9.679253D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4597 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3685 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0837 -DE/DX = 0.0 ! ! R14 R(10,16) 1.0827 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,15) 1.0845 -DE/DX = 0.0 ! ! R17 R(11,17) 2.1029 -DE/DX = 0.0 ! ! R18 R(15,17) 2.1599 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4518 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8151 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.522 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6622 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6001 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3609 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0389 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5738 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4501 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5857 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0793 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0333 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5035 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6828 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9643 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3499 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2221 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.8901 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8865 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.7954 -DE/DX = 0.0 ! ! A20 A(3,10,16) 121.3438 -DE/DX = 0.0 ! ! A21 A(7,10,16) 112.4718 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.2076 -DE/DX = 0.0 ! ! A23 A(4,11,15) 123.9962 -DE/DX = 0.0 ! ! A24 A(4,11,17) 97.6505 -DE/DX = 0.0 ! ! A25 A(14,11,15) 113.3654 -DE/DX = 0.0 ! ! A26 A(14,11,17) 100.1611 -DE/DX = 0.0 ! ! A27 A(11,17,18) 121.3618 -DE/DX = 0.0 ! ! A28 A(15,17,18) 113.8436 -DE/DX = 0.0 ! ! A29 A(17,18,19) 130.4706 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.8435 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.244 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.4658 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.4468 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0885 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.4887 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7908 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2136 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1757 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.1166 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.9082 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 6.9673 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1693 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -174.0903 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 171.6865 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -1.2345 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -160.3483 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) -2.7035 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 26.9987 -DE/DX = 0.0 ! ! D20 D(4,3,10,16) -175.3565 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.9554 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.6585 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.9154 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -5.6985 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) 166.4964 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) -21.5416 -DE/DX = 0.0 ! ! D27 D(3,4,11,17) 59.3397 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) -6.2536 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) 165.7084 -DE/DX = 0.0 ! ! D30 D(5,4,11,17) -113.4103 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.3384 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 179.1017 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.3024 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.2575 -DE/DX = 0.0 ! ! D35 D(4,11,17,18) -39.9527 -DE/DX = 0.0 ! ! D36 D(14,11,17,18) -164.7321 -DE/DX = 0.0 ! ! D37 D(11,17,18,19) 102.076 -DE/DX = 0.0 ! ! D38 D(15,17,18,19) 134.3316 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.563573 -0.577376 0.003842 2 6 0 -2.645180 -0.821407 -0.773306 3 6 0 -3.590134 0.235803 -1.123558 4 6 0 -3.330796 1.574584 -0.601095 5 6 0 -2.163805 1.763856 0.254995 6 6 0 -1.314242 0.747619 0.533719 7 1 0 -5.321918 0.679789 -2.340222 8 1 0 -0.854451 -1.365536 0.257407 9 1 0 -2.847880 -1.817167 -1.166502 10 6 0 -4.752155 -0.062688 -1.793824 11 6 0 -4.230175 2.589659 -0.783845 12 1 0 -2.000028 2.765594 0.653252 13 1 0 -0.435710 0.888347 1.159597 14 1 0 -4.169377 3.520930 -0.233813 15 1 0 -4.983348 2.599365 -1.564143 16 1 0 -4.973802 -1.072789 -2.114474 17 8 0 -5.866141 1.692168 0.185893 18 16 0 -6.152045 0.277063 0.032424 19 8 0 -5.899429 -0.818563 0.909293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354025 0.000000 3 C 2.457487 1.460585 0.000000 4 C 2.849554 2.498099 1.460328 0.000000 5 C 2.429964 2.823599 2.503951 1.459652 0.000000 6 C 1.448636 2.437530 2.861504 2.457268 1.353581 7 H 4.604374 3.445830 2.162515 2.791019 4.228951 8 H 1.090113 2.136622 3.457646 3.938733 3.392272 9 H 2.134533 1.089600 2.183454 3.472300 3.913098 10 C 3.696426 2.460987 1.374280 2.474575 3.772728 11 C 4.214419 3.761342 2.462863 1.368451 2.455815 12 H 3.433318 3.913804 3.476396 2.182392 1.090372 13 H 2.180868 3.397223 3.948291 3.457236 2.138021 14 H 4.862387 4.633586 3.452423 2.150901 2.710823 15 H 4.923933 4.218309 2.778774 2.169923 3.457913 16 H 4.045042 2.698964 2.146827 3.463867 4.642955 17 O 4.867861 4.196751 3.002644 2.657283 3.703675 18 S 4.667436 3.762173 2.810941 3.169283 4.262177 19 O 4.435950 3.663507 3.252233 3.821819 4.588233 6 7 8 9 10 6 C 0.000000 7 H 4.932099 0.000000 8 H 2.180179 5.557814 0.000000 9 H 3.438157 3.705843 2.491032 0.000000 10 C 4.230047 1.083722 4.593153 2.664206 0.000000 11 C 3.692120 2.694776 5.303140 4.634359 2.885735 12 H 2.134669 4.934209 4.305261 5.003204 4.643443 13 H 1.087817 6.013922 2.463591 4.306867 5.315906 14 H 4.053659 3.719864 5.925165 5.577772 3.951655 15 H 4.614361 2.098023 6.007185 4.921798 2.681926 16 H 4.870235 1.801022 4.762412 2.443828 1.082705 17 O 4.661860 2.775310 5.871261 4.822272 2.870499 18 S 4.886415 2.545732 5.550968 4.091544 2.326006 19 O 4.859827 3.624628 5.116242 3.823361 3.032231 11 12 13 14 15 11 C 0.000000 12 H 2.658902 0.000000 13 H 4.590142 2.495503 0.000000 14 H 1.083280 2.462416 4.776228 0.000000 15 H 1.084541 3.720843 5.570220 1.811521 0.000000 16 H 3.967000 5.588992 5.929577 5.028543 3.713176 17 O 2.102918 4.039492 5.575286 2.529729 2.159851 18 S 3.115763 4.880313 5.858385 3.811106 3.050896 19 O 4.155611 5.302552 5.729609 4.809466 4.317328 16 17 18 19 16 H 0.000000 17 O 3.705800 0.000000 18 S 2.796343 1.451832 0.000000 19 O 3.172473 2.613080 1.425872 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515674 -1.170889 -0.231228 2 6 0 -1.427958 -1.401915 0.541355 3 6 0 -0.489723 -0.335208 0.880709 4 6 0 -0.762703 0.998548 0.352378 5 6 0 -1.935782 1.173696 -0.498382 6 6 0 -2.778576 0.149123 -0.766951 7 1 0 1.244935 0.129409 2.085517 8 1 0 -3.219745 -1.966125 -0.476642 9 1 0 -1.215087 -2.393833 0.938862 10 6 0 0.678269 -0.620629 1.546271 11 6 0 0.129397 2.021835 0.524711 12 1 0 -2.109808 2.171878 -0.901194 13 1 0 -3.661577 0.279319 -1.388807 14 1 0 0.058099 2.949551 -0.030047 15 1 0 0.886657 2.041901 1.300844 16 1 0 0.909812 -1.627135 1.871211 17 8 0 1.767332 1.132262 -0.448992 18 16 0 2.065508 -0.279626 -0.289373 19 8 0 1.817054 -1.382052 -1.158878 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575062 0.8107407 0.6888749 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74639 -0.71336 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43961 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37827 -0.34188 -0.31062 Alpha virt. eigenvalues -- -0.03546 -0.00814 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16929 0.18169 0.18731 0.19371 0.20682 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22320 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28456 0.29400 Alpha virt. eigenvalues -- 0.30004 0.30519 0.33597 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058298 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243019 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808441 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141920 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079277 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209056 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.826677 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857454 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838217 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.529622 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101490 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856483 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 H 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 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846398 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852582 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.848865 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.826411 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.645435 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.808476 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.621880 Mulliken charges: 1 1 C -0.058298 2 C -0.243019 3 C 0.191559 4 C -0.141920 5 C -0.079277 6 C -0.209056 7 H 0.173323 8 H 0.142546 9 H 0.161783 10 C -0.529622 11 C -0.101490 12 H 0.143517 13 H 0.153602 14 H 0.147418 15 H 0.151135 16 H 0.173589 17 O -0.645435 18 S 1.191524 19 O -0.621880 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084249 2 C -0.081236 3 C 0.191559 4 C -0.141920 5 C 0.064240 6 C -0.055454 10 C -0.182711 11 C 0.197063 17 O -0.645435 18 S 1.191524 19 O -0.621880 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4334 Y= 1.3978 Z= 2.4956 Tot= 2.8930 N-N= 3.410618065932D+02 E-N=-6.107038366090D+02 KE=-3.438850307651D+01 1|1| IMPERIAL COLLEGE-CHWS-293|FTS|RPM6|ZDO|C8H8O2S1|MN915|14-Dec-2017 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|C,-1.563573346,-0.5773760059,0.00 38424706|C,-2.6451798538,-0.8214069304,-0.7733058645|C,-3.5901340336,0 .2358033925,-1.1235584278|C,-3.3307962254,1.5745841317,-0.6010950745|C ,-2.163804914,1.7638559955,0.2549949146|C,-1.3142424104,0.747618905,0. 5337191435|H,-5.3219180035,0.6797894135,-2.3402221278|H,-0.8544514835, -1.3655364385,0.2574070095|H,-2.8478796816,-1.8171668055,-1.1665019787 |C,-4.7521553584,-0.0626876015,-1.7938237056|C,-4.2301754467,2.5896594 024,-0.7838447381|H,-2.0000282242,2.7655937212,0.6532523556|H,-0.43570 96998,0.8883466109,1.1595965512|H,-4.1693770154,3.520929888,-0.2338126 251|H,-4.9833478755,2.5993651467,-1.5641428956|H,-4.9738021593,-1.0727 893886,-2.1144744265|O,-5.8661414645,1.6921684397,0.1858927355|S,-6.15 20453025,0.2770631047,0.032424377|O,-5.8994289018,-0.8185627115,0.9092 933066||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0054083|RMSD=3.924e-0 09|RMSF=1.410e-006|Dipole=0.1713821,0.545939,-0.983905|PG=C01 [X(C8H8O 2S1)]||@ IF YOU GIVE A BOY AND A PIG EVERYTHING THEY WANT, YOU'LL GET A BAD BOY AND A GOOD PIG. Job cpu time: 0 days 0 hours 1 minutes 15.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 15:25:59 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=1,25=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=2,8=2,9=2,10=2,18=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:\Labs\Year 3\Computational\Exercises\3\TS_2_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.563573346,-0.5773760059,0.0038424706 C,0,-2.6451798538,-0.8214069304,-0.7733058645 C,0,-3.5901340336,0.2358033925,-1.1235584278 C,0,-3.3307962254,1.5745841317,-0.6010950745 C,0,-2.163804914,1.7638559955,0.2549949146 C,0,-1.3142424104,0.747618905,0.5337191435 H,0,-5.3219180035,0.6797894135,-2.3402221278 H,0,-0.8544514835,-1.3655364385,0.2574070095 H,0,-2.8478796816,-1.8171668055,-1.1665019787 C,0,-4.7521553584,-0.0626876015,-1.7938237056 C,0,-4.2301754467,2.5896594024,-0.7838447381 H,0,-2.0000282242,2.7655937212,0.6532523556 H,0,-0.4357096998,0.8883466109,1.1595965512 H,0,-4.1693770154,3.520929888,-0.2338126251 H,0,-4.9833478755,2.5993651467,-1.5641428956 H,0,-4.9738021593,-1.0727893886,-2.1144744265 O,0,-5.8661414645,1.6921684397,0.1858927355 S,0,-6.1520453025,0.2770631047,0.032424377 O,0,-5.8994289018,-0.8185627115,0.9092933066 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4606 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4597 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3685 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3536 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0904 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0878 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0837 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.0827 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(11,15) 1.0845 calculate D2E/DX2 analytically ! ! R17 R(11,17) 2.1029 calculate D2E/DX2 analytically ! ! R18 R(15,17) 2.1599 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4518 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.4259 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8151 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.522 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6622 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6001 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3609 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0389 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5738 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4501 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.5857 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.0793 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.0333 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.5035 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6828 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9643 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3499 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2221 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.8901 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8865 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.7954 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 121.3438 calculate D2E/DX2 analytically ! ! A21 A(7,10,16) 112.4718 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 122.2076 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 123.9962 calculate D2E/DX2 analytically ! ! A24 A(4,11,17) 97.6505 calculate D2E/DX2 analytically ! ! A25 A(14,11,15) 113.3654 calculate D2E/DX2 analytically ! ! A26 A(14,11,17) 100.1611 calculate D2E/DX2 analytically ! ! A27 A(11,17,18) 121.3618 calculate D2E/DX2 analytically ! ! A28 A(15,17,18) 113.8436 calculate D2E/DX2 analytically ! ! A29 A(17,18,19) 130.4706 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.8435 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.244 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.4658 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.4468 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0885 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.4887 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7908 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.2136 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.1757 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.1166 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.9082 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 6.9673 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.1693 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -174.0903 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 171.6865 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -1.2345 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -160.3483 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) -2.7035 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) 26.9987 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,16) -175.3565 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.9554 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.6585 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.9154 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -5.6985 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) 166.4964 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) -21.5416 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,17) 59.3397 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) -6.2536 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,15) 165.7084 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,17) -113.4103 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.3384 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 179.1017 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.3024 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.2575 calculate D2E/DX2 analytically ! ! D35 D(4,11,17,18) -39.9527 calculate D2E/DX2 analytically ! ! D36 D(14,11,17,18) -164.7321 calculate D2E/DX2 analytically ! ! D37 D(11,17,18,19) 102.076 calculate D2E/DX2 analytically ! ! D38 D(15,17,18,19) 134.3316 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 -1.563573 -0.577376 0.003842 2 6 0 -2.645180 -0.821407 -0.773306 3 6 0 -3.590134 0.235803 -1.123558 4 6 0 -3.330796 1.574584 -0.601095 5 6 0 -2.163805 1.763856 0.254995 6 6 0 -1.314242 0.747619 0.533719 7 1 0 -5.321918 0.679789 -2.340222 8 1 0 -0.854451 -1.365536 0.257407 9 1 0 -2.847880 -1.817167 -1.166502 10 6 0 -4.752155 -0.062688 -1.793824 11 6 0 -4.230175 2.589659 -0.783845 12 1 0 -2.000028 2.765594 0.653252 13 1 0 -0.435710 0.888347 1.159597 14 1 0 -4.169377 3.520930 -0.233813 15 1 0 -4.983348 2.599365 -1.564143 16 1 0 -4.973802 -1.072789 -2.114474 17 8 0 -5.866141 1.692168 0.185893 18 16 0 -6.152045 0.277063 0.032424 19 8 0 -5.899429 -0.818563 0.909293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354025 0.000000 3 C 2.457487 1.460585 0.000000 4 C 2.849554 2.498099 1.460328 0.000000 5 C 2.429964 2.823599 2.503951 1.459652 0.000000 6 C 1.448636 2.437530 2.861504 2.457268 1.353581 7 H 4.604374 3.445830 2.162515 2.791019 4.228951 8 H 1.090113 2.136622 3.457646 3.938733 3.392272 9 H 2.134533 1.089600 2.183454 3.472300 3.913098 10 C 3.696426 2.460987 1.374280 2.474575 3.772728 11 C 4.214419 3.761342 2.462863 1.368451 2.455815 12 H 3.433318 3.913804 3.476396 2.182392 1.090372 13 H 2.180868 3.397223 3.948291 3.457236 2.138021 14 H 4.862387 4.633586 3.452423 2.150901 2.710823 15 H 4.923933 4.218309 2.778774 2.169923 3.457913 16 H 4.045042 2.698964 2.146827 3.463867 4.642955 17 O 4.867861 4.196751 3.002644 2.657283 3.703675 18 S 4.667436 3.762173 2.810941 3.169283 4.262177 19 O 4.435950 3.663507 3.252233 3.821819 4.588233 6 7 8 9 10 6 C 0.000000 7 H 4.932099 0.000000 8 H 2.180179 5.557814 0.000000 9 H 3.438157 3.705843 2.491032 0.000000 10 C 4.230047 1.083722 4.593153 2.664206 0.000000 11 C 3.692120 2.694776 5.303140 4.634359 2.885735 12 H 2.134669 4.934209 4.305261 5.003204 4.643443 13 H 1.087817 6.013922 2.463591 4.306867 5.315906 14 H 4.053659 3.719864 5.925165 5.577772 3.951655 15 H 4.614361 2.098023 6.007185 4.921798 2.681926 16 H 4.870235 1.801022 4.762412 2.443828 1.082705 17 O 4.661860 2.775310 5.871261 4.822272 2.870499 18 S 4.886415 2.545732 5.550968 4.091544 2.326006 19 O 4.859827 3.624628 5.116242 3.823361 3.032231 11 12 13 14 15 11 C 0.000000 12 H 2.658902 0.000000 13 H 4.590142 2.495503 0.000000 14 H 1.083280 2.462416 4.776228 0.000000 15 H 1.084541 3.720843 5.570220 1.811521 0.000000 16 H 3.967000 5.588992 5.929577 5.028543 3.713176 17 O 2.102918 4.039492 5.575286 2.529729 2.159851 18 S 3.115763 4.880313 5.858385 3.811106 3.050896 19 O 4.155611 5.302552 5.729609 4.809466 4.317328 16 17 18 19 16 H 0.000000 17 O 3.705800 0.000000 18 S 2.796343 1.451832 0.000000 19 O 3.172473 2.613080 1.425872 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515674 -1.170889 -0.231228 2 6 0 -1.427958 -1.401915 0.541355 3 6 0 -0.489723 -0.335208 0.880709 4 6 0 -0.762703 0.998548 0.352378 5 6 0 -1.935782 1.173696 -0.498382 6 6 0 -2.778576 0.149123 -0.766951 7 1 0 1.244935 0.129409 2.085517 8 1 0 -3.219745 -1.966125 -0.476642 9 1 0 -1.215087 -2.393833 0.938862 10 6 0 0.678269 -0.620629 1.546271 11 6 0 0.129397 2.021835 0.524711 12 1 0 -2.109808 2.171878 -0.901194 13 1 0 -3.661577 0.279319 -1.388807 14 1 0 0.058099 2.949551 -0.030047 15 1 0 0.886657 2.041901 1.300844 16 1 0 0.909812 -1.627135 1.871211 17 8 0 1.767332 1.132262 -0.448992 18 16 0 2.065508 -0.279626 -0.289373 19 8 0 1.817054 -1.382052 -1.158878 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575062 0.8107407 0.6888749 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0618065932 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:\Labs\Year 3\Computational\Exercises\3\TS_2_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) = -0.540825052121E-02 A.U. after 2 cycles NFock= 1 Conv=0.54D-09 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.16D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.92D-05 Max=9.24D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.29D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.56D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.93D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.30D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74639 -0.71336 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43961 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37827 -0.34188 -0.31062 Alpha virt. eigenvalues -- -0.03546 -0.00814 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16929 0.18169 0.18731 0.19371 0.20682 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22320 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28456 0.29400 Alpha virt. eigenvalues -- 0.30004 0.30519 0.33597 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058298 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243019 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808441 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141920 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.079277 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209056 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 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 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.826677 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857454 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.838217 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.529622 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101490 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856483 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 H 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 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846398 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852582 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.848865 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.826411 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.645435 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.808476 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.621880 Mulliken charges: 1 1 C -0.058298 2 C -0.243019 3 C 0.191559 4 C -0.141920 5 C -0.079277 6 C -0.209056 7 H 0.173323 8 H 0.142546 9 H 0.161783 10 C -0.529622 11 C -0.101490 12 H 0.143517 13 H 0.153602 14 H 0.147418 15 H 0.151135 16 H 0.173589 17 O -0.645435 18 S 1.191524 19 O -0.621880 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084249 2 C -0.081236 3 C 0.191559 4 C -0.141920 5 C 0.064240 6 C -0.055454 10 C -0.182711 11 C 0.197063 17 O -0.645435 18 S 1.191524 19 O -0.621880 APT charges: 1 1 C 0.092196 2 C -0.377289 3 C 0.421786 4 C -0.389322 5 C 0.002291 6 C -0.388851 7 H 0.186400 8 H 0.172864 9 H 0.181021 10 C -0.820286 11 C 0.035432 12 H 0.161264 13 H 0.194629 14 H 0.187666 15 H 0.133641 16 H 0.226165 17 O -0.518907 18 S 1.084138 19 O -0.584847 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.265059 2 C -0.196268 3 C 0.421786 4 C -0.389322 5 C 0.163556 6 C -0.194222 10 C -0.407721 11 C 0.356739 17 O -0.518907 18 S 1.084138 19 O -0.584847 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4334 Y= 1.3978 Z= 2.4956 Tot= 2.8930 N-N= 3.410618065932D+02 E-N=-6.107038366175D+02 KE=-3.438850307652D+01 Exact polarizability: 132.261 0.516 127.160 18.905 -2.749 59.997 Approx polarizability: 99.474 5.276 124.266 19.028 1.583 50.913 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -333.6309 -1.1702 -0.4324 -0.0143 0.8212 1.0496 Low frequencies --- 2.0177 63.4799 84.1267 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2492909 16.0778222 44.7114431 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -333.6309 63.4799 84.1267 Red. masses -- 7.0660 7.4401 5.2911 Frc consts -- 0.4634 0.0177 0.0221 IR Inten -- 32.7131 1.6161 0.0350 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.12 0.06 0.00 -0.22 0.04 0.20 2 6 0.01 0.02 0.02 -0.03 -0.01 -0.15 -0.20 0.02 0.17 3 6 0.00 0.00 -0.06 -0.03 -0.02 -0.10 -0.06 -0.05 -0.01 4 6 0.03 -0.07 -0.04 -0.06 0.01 -0.02 0.01 -0.06 -0.08 5 6 0.05 -0.01 0.01 -0.16 0.09 0.15 0.06 -0.07 -0.16 6 6 0.00 0.00 0.02 -0.21 0.11 0.18 -0.06 -0.01 -0.01 7 1 -0.03 -0.04 0.06 -0.07 -0.06 -0.03 0.01 -0.10 -0.09 8 1 0.00 0.01 0.02 -0.13 0.07 -0.01 -0.34 0.10 0.38 9 1 0.00 0.02 0.02 0.04 -0.05 -0.29 -0.30 0.05 0.31 10 6 0.22 -0.01 -0.26 -0.03 -0.04 -0.10 -0.05 -0.08 -0.05 11 6 0.32 -0.17 -0.22 -0.01 -0.02 -0.07 -0.01 -0.06 -0.03 12 1 0.05 0.00 0.02 -0.21 0.12 0.26 0.18 -0.11 -0.32 13 1 0.00 0.04 0.04 -0.30 0.18 0.32 -0.03 -0.01 -0.04 14 1 0.44 -0.26 -0.40 -0.04 0.00 -0.04 0.04 -0.06 -0.05 15 1 -0.05 0.00 0.14 0.04 -0.05 -0.12 -0.09 -0.04 0.05 16 1 0.15 -0.02 -0.25 -0.03 -0.06 -0.15 -0.08 -0.09 -0.04 17 8 -0.30 0.10 0.15 -0.08 -0.04 -0.14 0.11 0.04 0.13 18 16 -0.09 0.01 0.13 0.10 0.02 0.04 0.08 0.02 0.00 19 8 -0.03 0.05 0.02 0.42 -0.14 0.16 0.17 0.14 -0.16 4 5 6 A A A Frequencies -- 115.1474 176.7713 224.0001 Red. masses -- 6.5573 8.9275 4.8678 Frc consts -- 0.0512 0.1644 0.1439 IR Inten -- 2.6439 1.3611 19.2455 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.02 0.14 -0.03 -0.08 0.02 -0.03 -0.09 2 6 -0.10 0.03 0.15 0.06 0.08 0.07 -0.03 -0.06 -0.03 3 6 -0.03 -0.02 0.13 -0.03 0.15 0.10 -0.07 -0.05 0.12 4 6 0.03 -0.01 0.13 -0.08 0.11 0.06 0.07 -0.07 -0.01 5 6 0.16 0.01 -0.05 -0.11 0.05 0.09 0.02 -0.01 0.08 6 6 0.19 0.02 -0.17 0.03 -0.04 -0.02 -0.02 0.03 0.06 7 1 0.08 -0.12 0.01 0.01 0.20 0.00 -0.14 -0.01 0.19 8 1 -0.01 0.08 -0.03 0.27 -0.11 -0.19 0.08 -0.03 -0.24 9 1 -0.25 0.06 0.29 0.09 0.10 0.12 -0.03 -0.08 -0.09 10 6 -0.02 -0.08 0.06 -0.01 0.16 0.08 -0.20 -0.03 0.31 11 6 0.04 -0.03 0.19 -0.03 0.11 -0.09 0.20 -0.15 -0.20 12 1 0.25 0.00 -0.11 -0.24 0.07 0.18 0.00 0.03 0.16 13 1 0.32 0.01 -0.36 0.04 -0.10 -0.05 -0.08 0.10 0.16 14 1 0.06 0.00 0.23 -0.01 0.03 -0.21 0.27 -0.22 -0.34 15 1 0.02 -0.08 0.20 -0.03 0.19 -0.09 0.15 -0.06 -0.15 16 1 -0.02 -0.10 0.00 -0.04 0.19 0.19 -0.21 -0.01 0.37 17 8 -0.28 0.01 -0.18 -0.10 -0.16 0.18 0.05 0.06 -0.11 18 16 -0.08 0.07 -0.10 -0.10 -0.18 0.03 -0.02 0.06 -0.01 19 8 0.21 -0.10 0.04 0.31 0.05 -0.38 0.01 0.11 -0.06 7 8 9 A A A Frequencies -- 242.6973 295.1991 304.7147 Red. masses -- 3.9086 14.1853 9.0976 Frc consts -- 0.1356 0.7283 0.4977 IR Inten -- 0.1973 60.1685 71.0988 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.12 0.04 -0.06 -0.06 0.01 -0.03 0.02 2 6 -0.15 0.05 0.16 -0.02 0.00 0.04 -0.01 -0.01 0.05 3 6 -0.09 0.02 0.09 -0.04 0.04 0.02 0.04 -0.02 -0.04 4 6 -0.10 0.02 0.11 0.01 0.01 -0.04 0.06 0.02 0.03 5 6 -0.14 0.04 0.16 -0.05 -0.01 0.05 0.01 -0.01 0.07 6 6 0.04 -0.04 -0.13 -0.02 -0.04 0.03 0.07 -0.04 -0.02 7 1 0.07 -0.08 -0.11 0.10 0.00 -0.15 0.05 -0.33 0.09 8 1 0.12 -0.07 -0.25 0.12 -0.09 -0.15 -0.03 -0.01 0.07 9 1 -0.28 0.10 0.37 -0.02 0.03 0.10 -0.06 0.02 0.14 10 6 0.04 -0.04 -0.13 -0.03 0.01 -0.03 0.08 -0.18 -0.16 11 6 0.02 -0.04 -0.09 0.09 -0.02 -0.09 -0.04 0.09 -0.04 12 1 -0.27 0.09 0.36 -0.15 0.01 0.15 -0.04 0.00 0.11 13 1 0.14 -0.07 -0.27 -0.07 -0.02 0.11 0.12 -0.04 -0.09 14 1 0.04 -0.09 -0.18 0.20 -0.09 -0.21 -0.22 0.11 0.02 15 1 0.07 -0.01 -0.14 -0.09 0.07 0.09 0.18 0.11 -0.26 16 1 0.05 -0.07 -0.24 -0.01 0.00 -0.07 0.02 -0.27 -0.36 17 8 0.08 0.01 -0.03 0.27 0.22 0.48 0.34 0.09 -0.25 18 16 0.12 0.01 -0.01 -0.21 0.09 -0.32 -0.31 0.01 0.18 19 8 -0.06 0.01 0.03 0.15 -0.34 0.22 0.12 0.06 -0.02 10 11 12 A A A Frequencies -- 348.7968 420.3202 434.7360 Red. masses -- 2.7516 2.6374 2.5784 Frc consts -- 0.1972 0.2745 0.2871 IR Inten -- 15.2684 2.7076 9.3367 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.01 0.07 -0.10 -0.03 -0.09 -0.01 0.15 2 6 -0.03 -0.03 0.01 0.03 0.06 0.06 0.10 -0.02 -0.13 3 6 -0.06 -0.01 -0.04 -0.06 0.15 -0.01 -0.03 0.07 -0.03 4 6 -0.05 -0.01 -0.03 0.01 0.13 -0.09 -0.09 0.11 0.12 5 6 -0.05 0.01 -0.01 -0.03 -0.02 -0.09 -0.06 0.01 0.05 6 6 -0.02 -0.02 -0.01 -0.04 -0.07 0.10 0.08 -0.08 -0.10 7 1 -0.12 0.43 -0.14 0.06 -0.33 0.07 -0.09 -0.11 0.14 8 1 -0.02 -0.02 -0.02 0.22 -0.19 -0.15 -0.26 0.05 0.46 9 1 -0.03 -0.01 0.04 0.12 0.10 0.12 0.26 -0.04 -0.27 10 6 0.02 0.24 -0.05 -0.11 -0.11 -0.05 -0.08 -0.02 0.02 11 6 0.10 -0.17 0.16 0.11 0.02 0.09 0.10 -0.02 -0.02 12 1 -0.06 0.01 0.01 -0.10 -0.07 -0.17 -0.07 -0.03 -0.02 13 1 -0.02 -0.04 -0.02 -0.16 -0.09 0.26 0.29 -0.19 -0.41 14 1 0.29 -0.05 0.34 0.32 0.10 0.21 0.21 -0.04 -0.08 15 1 0.04 -0.44 0.24 0.01 -0.21 0.20 0.11 -0.07 -0.03 16 1 0.17 0.34 0.15 -0.32 -0.22 -0.22 -0.11 -0.07 -0.12 17 8 0.09 0.02 -0.07 -0.02 -0.01 -0.03 0.01 0.01 0.01 18 16 -0.03 -0.01 0.02 0.02 0.00 0.01 0.01 0.00 -0.01 19 8 0.03 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 448.0514 490.1023 558.0280 Red. masses -- 2.8207 4.8933 6.7869 Frc consts -- 0.3336 0.6925 1.2452 IR Inten -- 6.1187 0.6698 1.6887 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.11 0.18 0.05 -0.24 -0.08 -0.14 2 6 0.02 -0.01 -0.06 0.13 0.16 0.02 -0.11 0.30 -0.15 3 6 -0.12 0.03 0.21 0.16 0.04 0.11 0.14 0.07 0.05 4 6 -0.11 0.01 0.19 -0.15 -0.10 -0.08 0.15 0.04 0.07 5 6 0.09 -0.05 -0.12 -0.17 0.04 -0.10 0.02 -0.34 0.11 6 6 -0.07 0.04 0.07 -0.16 0.05 -0.14 -0.22 -0.12 -0.12 7 1 0.04 0.01 -0.02 0.27 -0.30 0.23 0.14 0.03 0.10 8 1 0.13 -0.04 -0.23 0.16 0.07 0.18 -0.10 -0.23 0.00 9 1 0.19 -0.09 -0.37 0.05 0.11 -0.03 -0.13 0.30 -0.09 10 6 0.06 0.03 -0.07 0.13 -0.12 0.13 0.14 0.03 0.10 11 6 -0.03 -0.02 -0.02 -0.07 -0.21 0.00 0.12 0.10 0.07 12 1 0.36 -0.14 -0.46 -0.10 0.08 -0.02 0.01 -0.31 0.13 13 1 -0.09 0.07 0.10 -0.16 -0.12 -0.15 -0.17 0.14 -0.13 14 1 0.07 -0.16 -0.26 0.12 -0.15 0.09 0.07 0.11 0.10 15 1 -0.08 0.11 0.02 -0.14 -0.40 0.09 0.13 0.12 0.07 16 1 0.17 0.00 -0.23 -0.02 -0.21 -0.01 0.11 0.03 0.13 17 8 0.06 0.01 -0.03 0.03 0.01 -0.01 0.00 0.00 -0.01 18 16 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 19 8 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 16 17 18 A A A Frequencies -- 702.9104 711.0930 747.7869 Red. masses -- 1.1929 2.2595 1.1285 Frc consts -- 0.3473 0.6731 0.3718 IR Inten -- 23.6183 0.2197 5.8710 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.04 0.01 0.05 0.00 0.00 0.01 2 6 -0.01 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.00 0.01 3 6 0.02 -0.01 -0.04 -0.12 0.04 0.20 0.03 -0.01 -0.05 4 6 -0.03 0.02 0.05 0.12 -0.05 -0.17 -0.03 0.02 0.04 5 6 -0.01 0.00 -0.01 -0.02 0.01 0.03 -0.01 0.01 0.01 6 6 -0.03 0.01 0.02 0.02 -0.01 -0.04 -0.01 0.00 0.01 7 1 0.03 0.01 -0.06 0.28 -0.02 -0.30 0.35 0.04 -0.49 8 1 0.10 -0.04 -0.13 0.04 -0.02 -0.08 0.06 -0.03 -0.09 9 1 0.01 0.00 0.00 0.32 -0.15 -0.53 0.05 -0.02 -0.07 10 6 0.00 -0.01 0.00 0.02 -0.01 -0.06 0.01 -0.05 -0.03 11 6 0.04 -0.04 -0.05 0.00 0.02 0.00 0.00 0.00 0.01 12 1 0.17 -0.08 -0.27 -0.13 0.06 0.21 0.06 -0.03 -0.11 13 1 0.05 -0.04 -0.10 0.12 -0.04 -0.18 0.06 -0.03 -0.10 14 1 -0.36 0.21 0.41 -0.17 0.17 0.29 0.15 -0.09 -0.18 15 1 0.46 -0.23 -0.45 0.09 -0.10 -0.08 -0.12 0.07 0.12 16 1 -0.06 0.02 0.11 -0.10 0.02 0.10 -0.35 0.08 0.59 17 8 -0.02 0.00 0.03 -0.01 -0.01 0.01 0.01 0.01 -0.01 18 16 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 19 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.01 0.01 19 20 21 A A A Frequencies -- 812.5959 821.9260 853.9992 Red. masses -- 1.2638 5.8128 2.9231 Frc consts -- 0.4917 2.3137 1.2561 IR Inten -- 41.5054 3.1832 32.6672 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.04 -0.22 -0.26 -0.08 0.03 0.03 0.01 2 6 -0.03 0.01 0.05 -0.10 0.17 -0.12 0.05 0.16 0.00 3 6 0.03 -0.01 -0.05 0.10 0.05 0.06 -0.06 0.10 -0.07 4 6 0.02 -0.01 -0.05 -0.10 -0.03 -0.05 -0.01 -0.14 0.01 5 6 -0.04 0.02 0.05 0.02 0.23 -0.06 0.10 -0.08 0.08 6 6 -0.03 0.01 0.05 0.28 -0.04 0.20 0.06 -0.01 0.03 7 1 -0.20 0.00 0.24 0.30 -0.15 0.12 -0.11 -0.12 0.17 8 1 0.27 -0.12 -0.43 -0.28 -0.16 -0.11 0.10 -0.05 0.08 9 1 0.13 -0.05 -0.20 0.01 0.23 0.01 0.17 0.18 0.00 10 6 0.00 0.00 0.03 0.14 0.00 0.09 -0.10 0.07 -0.07 11 6 -0.01 0.02 0.01 -0.11 -0.11 -0.05 -0.07 -0.13 0.01 12 1 0.17 -0.07 -0.26 -0.10 0.16 -0.13 0.15 -0.03 0.18 13 1 0.33 -0.13 -0.48 0.26 0.07 0.19 0.06 0.13 0.06 14 1 0.09 -0.02 -0.06 -0.02 -0.05 0.05 -0.52 -0.14 0.02 15 1 -0.16 0.05 0.15 -0.13 -0.29 -0.03 -0.12 0.15 0.03 16 1 0.11 -0.02 -0.13 0.04 -0.05 0.02 -0.55 -0.02 0.03 17 8 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 0.13 -0.02 18 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.03 0.01 19 8 0.00 -0.02 -0.01 0.00 0.01 0.00 -0.01 -0.08 -0.05 22 23 24 A A A Frequencies -- 894.0747 898.2581 948.7431 Red. masses -- 2.8747 1.9759 1.5131 Frc consts -- 1.3539 0.9393 0.8024 IR Inten -- 59.4182 43.9570 4.0265 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.02 0.03 -0.02 -0.07 -0.04 -0.02 0.02 2 6 -0.07 -0.05 0.08 0.04 -0.08 -0.08 -0.01 -0.08 -0.02 3 6 0.03 -0.04 -0.01 -0.04 0.01 0.09 0.02 0.02 0.00 4 6 -0.04 0.06 0.05 0.03 0.00 -0.05 0.02 -0.01 0.00 5 6 -0.02 0.05 -0.11 -0.06 0.03 0.05 -0.03 0.04 -0.08 6 6 0.02 -0.02 -0.07 -0.05 0.02 0.05 -0.05 0.02 0.00 7 1 -0.20 0.02 0.25 0.10 -0.07 0.04 0.34 -0.27 0.13 8 1 0.03 -0.02 -0.17 -0.26 0.12 0.30 0.03 -0.02 -0.17 9 1 0.19 -0.19 -0.42 -0.35 0.06 0.46 -0.10 -0.04 0.11 10 6 0.07 -0.05 0.05 0.04 0.00 0.01 0.04 0.09 0.02 11 6 0.05 0.06 0.00 0.01 0.05 -0.01 0.07 -0.04 0.09 12 1 -0.31 0.12 0.20 0.23 -0.10 -0.41 -0.16 0.09 0.12 13 1 -0.26 0.01 0.33 0.15 -0.08 -0.25 0.04 -0.12 -0.15 14 1 -0.08 0.15 0.16 -0.01 0.14 0.15 -0.32 -0.21 -0.22 15 1 0.01 0.10 0.04 -0.10 0.00 0.11 0.22 0.48 -0.12 16 1 0.03 0.02 0.30 -0.09 -0.01 0.10 -0.28 -0.07 -0.16 17 8 -0.01 0.21 -0.02 -0.01 0.12 -0.02 0.00 -0.01 0.00 18 16 0.04 -0.04 0.03 0.02 -0.03 0.02 0.00 0.00 0.00 19 8 -0.02 -0.13 -0.09 -0.01 -0.08 -0.05 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 958.9974 962.0452 985.2732 Red. masses -- 1.5530 1.5214 1.6856 Frc consts -- 0.8415 0.8297 0.9641 IR Inten -- 3.9122 2.9372 2.9913 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.02 -0.04 0.04 0.05 0.08 -0.03 -0.13 2 6 -0.05 -0.09 0.06 0.03 -0.05 -0.06 -0.06 0.01 0.09 3 6 0.03 0.01 -0.04 0.00 0.00 0.00 0.01 0.00 -0.02 4 6 -0.02 0.00 0.00 -0.04 0.02 0.03 -0.01 0.01 0.02 5 6 0.00 -0.03 0.08 0.10 -0.07 -0.06 0.05 -0.02 -0.06 6 6 0.02 0.01 -0.06 -0.03 0.02 0.05 -0.07 0.03 0.11 7 1 0.37 -0.34 0.22 0.13 -0.08 0.00 -0.01 -0.04 0.08 8 1 -0.13 0.11 -0.03 0.17 -0.03 -0.33 -0.36 0.16 0.51 9 1 0.06 -0.16 -0.22 -0.22 0.03 0.27 0.21 -0.10 -0.34 10 6 0.03 0.12 0.02 0.00 0.02 0.01 0.01 0.01 0.00 11 6 -0.03 0.03 -0.05 -0.04 0.03 -0.07 -0.01 0.00 -0.01 12 1 0.23 -0.09 -0.17 -0.25 0.10 0.49 -0.16 0.07 0.25 13 1 -0.14 0.19 0.22 0.19 0.03 -0.25 0.27 -0.09 -0.41 14 1 0.19 0.11 0.11 0.22 0.16 0.17 0.03 0.01 0.01 15 1 -0.14 -0.24 0.09 -0.10 -0.36 0.03 0.00 -0.05 -0.01 16 1 -0.39 -0.10 -0.21 -0.10 -0.02 -0.04 -0.07 -0.01 0.02 17 8 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 19 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1037.4543 1054.7941 1106.1993 Red. masses -- 1.3557 1.2913 1.7957 Frc consts -- 0.8597 0.8465 1.2946 IR Inten -- 112.2754 6.1873 5.2001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.16 -0.02 2 6 0.01 -0.02 -0.01 0.00 0.00 0.00 -0.03 0.05 -0.03 3 6 -0.03 0.01 0.04 0.00 0.00 0.01 -0.01 -0.04 0.00 4 6 0.00 0.00 0.00 0.02 -0.01 -0.04 -0.02 0.02 -0.02 5 6 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.06 0.01 6 6 0.00 0.00 0.00 0.01 0.00 0.00 0.10 -0.11 0.09 7 1 -0.46 -0.05 0.56 -0.05 -0.01 0.08 0.05 -0.03 0.00 8 1 0.00 0.01 -0.04 0.00 0.00 0.00 -0.07 0.27 -0.12 9 1 -0.07 0.00 0.07 0.00 0.00 -0.01 -0.50 -0.15 -0.30 10 6 0.09 -0.01 -0.08 0.01 0.01 -0.02 0.00 0.02 0.00 11 6 0.00 0.02 0.00 -0.09 0.03 0.08 0.01 -0.01 0.01 12 1 -0.02 0.01 0.00 0.04 -0.02 -0.02 -0.46 -0.25 -0.25 13 1 -0.01 -0.01 0.01 0.01 0.04 0.01 0.03 -0.32 0.11 14 1 -0.01 0.03 0.03 0.43 -0.23 -0.41 -0.05 -0.02 -0.02 15 1 -0.02 0.01 0.03 0.50 -0.29 -0.47 0.02 0.05 0.00 16 1 -0.39 0.06 0.52 -0.08 0.00 0.05 -0.05 -0.02 -0.04 17 8 0.02 -0.07 0.00 -0.02 0.04 0.01 0.00 0.00 0.00 18 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 19 8 0.01 0.04 0.03 -0.01 -0.04 -0.03 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1167.2178 1185.7498 1194.5110 Red. masses -- 1.3588 13.4986 1.0618 Frc consts -- 1.0907 11.1822 0.8926 IR Inten -- 6.2880 185.3766 2.8616 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.06 0.02 0.01 -0.01 0.00 0.02 0.00 0.01 3 6 0.02 0.08 0.00 0.01 0.01 0.01 -0.01 -0.04 0.00 4 6 -0.05 0.05 -0.06 0.00 0.05 0.00 -0.02 0.03 -0.02 5 6 0.01 -0.07 0.03 0.00 -0.03 0.01 0.01 0.01 0.00 6 6 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 7 1 -0.05 0.04 -0.02 0.01 0.01 -0.04 0.03 -0.03 0.02 8 1 -0.31 0.38 -0.31 -0.06 0.08 -0.05 0.34 -0.41 0.34 9 1 0.28 0.06 0.16 0.05 0.03 0.07 -0.24 -0.12 -0.12 10 6 0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 11 6 0.00 -0.04 0.02 0.04 -0.07 -0.04 0.01 0.00 0.01 12 1 -0.27 -0.17 -0.14 -0.22 -0.11 -0.12 -0.25 -0.09 -0.15 13 1 0.13 0.54 -0.06 0.07 0.31 -0.04 0.14 0.62 -0.08 14 1 -0.16 -0.09 -0.07 -0.16 0.01 0.11 -0.03 -0.01 -0.01 15 1 0.02 0.05 -0.02 -0.21 0.15 0.18 0.01 0.04 0.00 16 1 0.18 0.03 0.09 -0.01 0.03 0.13 -0.02 -0.01 -0.01 17 8 0.00 0.01 0.00 0.06 -0.34 0.05 0.00 0.00 0.00 18 16 0.00 -0.01 -0.01 0.01 0.40 0.16 0.00 -0.01 0.00 19 8 0.00 0.02 0.01 -0.10 -0.45 -0.35 0.00 0.01 0.01 34 35 36 A A A Frequencies -- 1272.7797 1307.3515 1322.7609 Red. masses -- 1.3230 1.1621 1.1883 Frc consts -- 1.2628 1.1702 1.2250 IR Inten -- 1.4717 20.4069 25.6526 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 0.01 -0.04 0.01 0.01 0.02 0.00 2 6 -0.01 0.03 -0.01 0.03 0.03 0.01 0.01 0.04 0.00 3 6 -0.04 -0.10 0.00 0.04 -0.02 0.03 -0.03 -0.06 -0.01 4 6 0.06 -0.05 0.06 0.03 -0.04 0.03 -0.04 -0.03 -0.02 5 6 0.00 0.03 -0.01 -0.04 0.02 -0.03 -0.03 -0.01 -0.02 6 6 -0.01 0.02 -0.01 -0.01 -0.01 -0.01 0.01 -0.05 0.02 7 1 0.09 -0.11 0.05 -0.30 0.44 -0.26 0.13 -0.20 0.10 8 1 0.05 -0.04 0.04 -0.14 0.15 -0.13 -0.05 0.10 -0.06 9 1 0.57 0.27 0.30 -0.07 -0.03 -0.04 0.08 0.06 0.04 10 6 -0.01 0.03 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.01 11 6 -0.01 0.03 -0.02 0.00 0.00 -0.01 -0.02 -0.02 0.00 12 1 -0.54 -0.19 -0.31 -0.08 0.00 -0.05 0.20 0.07 0.11 13 1 -0.03 -0.08 0.00 0.03 0.19 -0.03 0.07 0.20 -0.01 14 1 0.10 0.05 0.03 0.18 0.08 0.12 0.47 0.22 0.32 15 1 -0.01 -0.08 0.01 0.03 0.14 -0.03 0.12 0.58 -0.16 16 1 -0.07 0.00 -0.02 -0.52 -0.24 -0.34 0.14 0.08 0.10 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 37 38 39 A A A Frequencies -- 1359.2660 1382.5857 1446.7403 Red. masses -- 1.8925 1.9372 6.5342 Frc consts -- 2.0602 2.1818 8.0579 IR Inten -- 5.7095 10.9824 22.7722 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 -0.04 -0.01 0.13 -0.04 0.00 0.18 -0.05 2 6 -0.08 -0.10 -0.02 -0.05 -0.02 -0.03 -0.16 -0.18 -0.06 3 6 0.04 0.09 0.01 -0.04 -0.09 0.01 0.11 0.36 -0.02 4 6 -0.08 0.04 -0.07 -0.06 0.06 -0.05 0.23 -0.24 0.22 5 6 0.09 -0.04 0.07 -0.05 -0.03 -0.03 -0.20 0.03 -0.15 6 6 0.03 0.07 0.00 0.04 -0.13 0.06 0.06 -0.16 0.08 7 1 -0.15 0.24 -0.11 -0.04 0.16 -0.09 -0.06 0.04 -0.02 8 1 0.25 -0.31 0.25 0.13 -0.06 0.10 0.26 -0.20 0.23 9 1 0.20 0.04 0.12 0.42 0.20 0.22 0.05 -0.02 0.04 10 6 0.06 -0.03 0.04 0.07 0.00 0.05 -0.05 -0.03 -0.03 11 6 -0.04 -0.07 0.00 0.06 0.06 0.02 -0.05 0.00 -0.03 12 1 -0.13 -0.11 -0.05 0.46 0.17 0.25 0.01 0.05 0.00 13 1 -0.08 -0.42 0.06 0.09 0.17 0.01 0.15 0.39 -0.01 14 1 0.24 0.08 0.20 -0.26 -0.08 -0.18 0.22 0.05 0.11 15 1 0.06 0.42 -0.13 0.00 -0.18 0.07 -0.02 -0.11 0.01 16 1 -0.14 -0.11 -0.10 -0.23 -0.15 -0.15 0.23 0.12 0.10 17 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 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 40 41 42 A A A Frequencies -- 1575.2199 1650.1059 1661.8359 Red. masses -- 8.4139 9.6650 9.8386 Frc consts -- 12.3007 15.5051 16.0089 IR Inten -- 116.1853 76.1821 9.7614 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 0.06 -0.13 0.04 -0.10 -0.31 0.18 -0.25 2 6 -0.16 0.00 -0.10 0.06 -0.05 0.06 0.31 -0.07 0.22 3 6 0.34 -0.20 0.24 0.43 -0.04 0.24 0.08 -0.02 0.04 4 6 0.21 0.38 0.00 -0.35 -0.30 -0.11 0.15 0.17 0.03 5 6 -0.14 -0.11 -0.05 0.04 0.00 0.02 0.24 0.29 0.08 6 6 0.07 0.08 0.02 0.04 0.02 0.02 -0.21 -0.40 -0.03 7 1 -0.16 -0.15 0.15 -0.15 -0.15 -0.03 -0.05 -0.04 -0.02 8 1 0.08 -0.02 0.05 -0.01 -0.10 0.02 -0.18 -0.03 -0.11 9 1 0.21 0.13 0.09 0.11 -0.01 0.06 0.05 -0.15 0.07 10 6 -0.21 0.10 -0.20 -0.32 0.07 -0.20 -0.08 0.01 -0.05 11 6 -0.13 -0.25 -0.05 0.23 0.27 0.06 -0.14 -0.16 -0.04 12 1 0.19 0.03 0.11 -0.07 -0.03 -0.03 0.03 0.19 -0.05 13 1 0.07 0.08 0.01 0.00 -0.11 0.04 -0.17 -0.10 -0.09 14 1 -0.08 -0.16 0.05 -0.07 0.14 -0.12 0.01 -0.08 0.06 15 1 -0.21 0.06 0.01 0.18 -0.04 0.10 -0.11 0.02 -0.07 16 1 -0.13 0.13 0.02 0.01 0.19 0.00 0.00 0.04 0.00 17 8 -0.04 0.06 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 18 16 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1735.5430 2708.0584 2717.0955 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0522 4.7360 4.7625 IR Inten -- 37.1738 39.7849 50.7757 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 -0.07 0.24 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 0.01 -0.24 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.09 0.03 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.09 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.32 0.29 0.13 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.27 -0.32 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.01 0.01 0.00 -0.01 0.00 0.44 0.52 0.42 8 1 -0.02 0.26 -0.08 0.00 0.00 0.00 0.01 0.02 0.00 9 1 0.04 0.18 -0.03 0.00 0.01 0.00 0.01 -0.06 0.02 10 6 -0.02 0.01 -0.02 0.00 0.00 0.00 -0.02 -0.08 -0.02 11 6 0.01 0.02 0.00 -0.05 0.04 -0.07 0.00 0.00 0.00 12 1 -0.10 0.13 -0.10 -0.01 0.05 -0.02 0.00 -0.01 0.00 13 1 -0.08 0.22 -0.12 0.01 0.00 0.01 0.00 0.00 0.00 14 1 -0.01 0.02 -0.01 0.01 -0.53 0.29 0.00 0.00 0.00 15 1 0.01 0.01 -0.02 0.56 0.06 0.56 0.01 0.00 0.01 16 1 0.00 0.02 0.00 0.00 -0.01 0.00 -0.16 0.53 -0.20 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 46 47 48 A A A Frequencies -- 2744.2754 2747.3631 2756.1465 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7485 4.7575 4.7992 IR Inten -- 59.8498 53.2082 80.5844 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.01 -0.03 -0.03 -0.01 -0.02 -0.03 0.00 2 6 0.01 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.05 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.04 0.01 0.01 -0.05 0.02 0.00 -0.01 0.00 6 6 -0.02 0.00 -0.02 -0.01 -0.01 0.00 0.03 0.00 0.02 7 1 0.02 0.02 0.02 -0.02 -0.02 -0.02 0.06 0.08 0.06 8 1 -0.37 -0.41 -0.13 0.38 0.43 0.13 0.25 0.28 0.09 9 1 -0.08 0.37 -0.15 0.07 -0.32 0.13 -0.15 0.69 -0.28 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 -0.09 0.55 -0.22 -0.11 0.65 -0.26 -0.02 0.13 -0.05 13 1 0.30 -0.04 0.21 0.12 -0.02 0.08 -0.38 0.05 -0.27 14 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 15 1 -0.03 0.00 -0.03 -0.04 0.00 -0.04 -0.04 0.00 -0.04 16 1 -0.01 0.03 -0.01 0.00 0.00 0.00 0.02 -0.08 0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 2761.7733 2765.5193 2775.9007 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7549 4.8366 4.7822 IR Inten -- 212.2753 203.1644 125.4129 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 2 6 0.00 -0.01 0.01 0.01 -0.02 0.01 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 -0.01 0.02 -0.01 0.00 0.01 0.00 6 6 -0.02 0.00 -0.01 -0.05 0.00 -0.03 -0.01 0.00 -0.01 7 1 -0.03 -0.04 -0.03 0.10 0.13 0.09 -0.29 -0.39 -0.27 8 1 0.14 0.16 0.05 0.21 0.23 0.07 0.08 0.09 0.03 9 1 -0.04 0.17 -0.07 -0.05 0.22 -0.09 -0.03 0.15 -0.06 10 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.04 -0.02 0.04 11 6 -0.03 -0.05 0.00 0.01 0.02 0.00 0.01 0.01 0.00 12 1 0.01 -0.07 0.03 0.05 -0.29 0.12 0.01 -0.08 0.03 13 1 0.22 -0.03 0.16 0.59 -0.08 0.41 0.10 -0.01 0.07 14 1 -0.04 0.61 -0.36 0.02 -0.24 0.14 0.01 -0.15 0.09 15 1 0.38 0.01 0.40 -0.15 0.00 -0.15 -0.09 0.00 -0.10 16 1 -0.02 0.08 -0.03 0.05 -0.21 0.07 -0.17 0.70 -0.23 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 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 -- 1088.829242226.039942619.83894 X 0.99948 0.01443 0.02897 Y -0.01347 0.99936 -0.03329 Z -0.02943 0.03288 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03891 0.03306 Rotational constants (GHZ): 1.65751 0.81074 0.68887 1 imaginary frequencies ignored. Zero-point vibrational energy 346558.9 (Joules/Mol) 82.82956 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.33 121.04 165.67 254.33 322.29 (Kelvin) 349.19 424.73 438.42 501.84 604.75 625.49 644.65 705.15 802.88 1011.33 1023.10 1075.90 1169.14 1182.57 1228.71 1286.37 1292.39 1365.03 1379.78 1384.17 1417.59 1492.66 1517.61 1591.57 1679.36 1706.03 1718.63 1831.24 1880.98 1903.16 1955.68 1989.23 2081.53 2266.39 2374.13 2391.01 2497.06 3896.29 3909.29 3948.40 3952.84 3965.48 3973.57 3978.96 3993.90 Zero-point correction= 0.131997 (Hartree/Particle) Thermal correction to Energy= 0.142191 Thermal correction to Enthalpy= 0.143136 Thermal correction to Gibbs Free Energy= 0.095968 Sum of electronic and zero-point Energies= 0.126589 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137727 Sum of electronic and thermal Free Energies= 0.090559 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.226 38.187 99.273 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.226 27.778 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.792 Vibration 3 0.608 1.937 3.180 Vibration 4 0.628 1.871 2.362 Vibration 5 0.649 1.805 1.927 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.391 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.395 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.721213D-44 -44.141937 -101.640565 Total V=0 0.373664D+17 16.572481 38.159549 Vib (Bot) 0.933941D-58 -58.029681 -133.618278 Vib (Bot) 1 0.325169D+01 0.512109 1.179174 Vib (Bot) 2 0.244641D+01 0.388530 0.894623 Vib (Bot) 3 0.177670D+01 0.249615 0.574760 Vib (Bot) 4 0.113747D+01 0.055941 0.128810 Vib (Bot) 5 0.881560D+00 -0.054748 -0.126062 Vib (Bot) 6 0.806926D+00 -0.093166 -0.214523 Vib (Bot) 7 0.645962D+00 -0.189793 -0.437014 Vib (Bot) 8 0.622448D+00 -0.205897 -0.474095 Vib (Bot) 9 0.529373D+00 -0.276239 -0.636063 Vib (Bot) 10 0.417649D+00 -0.379188 -0.873113 Vib (Bot) 11 0.399307D+00 -0.398693 -0.918025 Vib (Bot) 12 0.383345D+00 -0.416410 -0.958820 Vib (Bot) 13 0.338279D+00 -0.470725 -1.083885 Vib (Bot) 14 0.279056D+00 -0.554309 -1.276344 Vib (V=0) 0.483880D+03 2.684737 6.181836 Vib (V=0) 1 0.378990D+01 0.578628 1.332341 Vib (V=0) 2 0.299699D+01 0.476685 1.097607 Vib (V=0) 3 0.234572D+01 0.370276 0.852591 Vib (V=0) 4 0.174252D+01 0.241177 0.555330 Vib (V=0) 5 0.151348D+01 0.179978 0.414414 Vib (V=0) 6 0.144928D+01 0.161152 0.371066 Vib (V=0) 7 0.131686D+01 0.119541 0.275253 Vib (V=0) 8 0.129840D+01 0.113408 0.261132 Vib (V=0) 9 0.122817D+01 0.089259 0.205527 Vib (V=0) 10 0.115148D+01 0.061258 0.141051 Vib (V=0) 11 0.113988D+01 0.056859 0.130923 Vib (V=0) 12 0.113004D+01 0.053095 0.122255 Vib (V=0) 13 0.110368D+01 0.042844 0.098652 Vib (V=0) 14 0.107260D+01 0.030438 0.070087 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902049D+06 5.955230 13.712424 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000240 -0.000000382 -0.000000235 2 6 0.000000445 -0.000000395 0.000000462 3 6 -0.000003174 -0.000000654 0.000000861 4 6 -0.000001683 0.000003380 -0.000000837 5 6 0.000000400 -0.000000297 0.000000866 6 6 -0.000000180 0.000000577 -0.000000024 7 1 -0.000001550 -0.000000629 0.000001757 8 1 0.000000034 0.000000006 0.000000003 9 1 0.000000061 0.000000050 -0.000000131 10 6 0.000000649 0.000000436 0.000001366 11 6 0.000001965 0.000000226 -0.000000382 12 1 -0.000000035 0.000000013 0.000000061 13 1 0.000000034 -0.000000004 0.000000023 14 1 -0.000000433 -0.000001112 0.000000609 15 1 -0.000000115 -0.000000069 0.000000994 16 1 -0.000002306 0.000001049 0.000002638 17 8 0.000001670 -0.000002669 -0.000002666 18 16 0.000004416 0.000000023 -0.000004289 19 8 0.000000043 0.000000451 -0.000001076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004416 RMS 0.000001410 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021274 RMS 0.000004456 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 --- -0.03914 0.00558 0.00703 0.00854 0.01075 Eigenvalues --- 0.01451 0.01751 0.01964 0.02274 0.02311 Eigenvalues --- 0.02664 0.02763 0.02888 0.03060 0.03299 Eigenvalues --- 0.03446 0.06440 0.07425 0.08135 0.08681 Eigenvalues --- 0.09753 0.10323 0.10870 0.10939 0.11148 Eigenvalues --- 0.11329 0.13954 0.14789 0.14970 0.16478 Eigenvalues --- 0.19683 0.24027 0.26149 0.26251 0.26429 Eigenvalues --- 0.26929 0.27280 0.27437 0.28033 0.28418 Eigenvalues --- 0.31182 0.40347 0.41841 0.44151 0.46894 Eigenvalues --- 0.49349 0.60782 0.64172 0.67698 0.70872 Eigenvalues --- 0.89957 Eigenvectors required to have negative eigenvalues: R17 D19 D26 D29 D17 1 -0.70896 0.30532 -0.29618 -0.25692 0.23904 R18 R19 A29 R7 D18 1 -0.17500 0.14842 -0.13242 0.12588 -0.11689 Angle between quadratic step and forces= 79.41 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004893 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55874 0.00000 0.00000 0.00000 0.00000 2.55873 R2 2.73753 0.00000 0.00000 0.00000 0.00000 2.73753 R3 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76011 0.00000 0.00000 0.00000 0.00000 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75962 0.00000 0.00000 0.00001 0.00001 2.75963 R7 2.59701 0.00000 0.00000 0.00000 0.00000 2.59701 R8 2.75834 0.00000 0.00000 0.00001 0.00001 2.75835 R9 2.58600 -0.00001 0.00000 -0.00002 -0.00002 2.58598 R10 2.55790 0.00000 0.00000 0.00000 0.00000 2.55789 R11 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R12 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R13 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R14 2.04602 0.00000 0.00000 0.00000 0.00000 2.04601 R15 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R16 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R17 3.97394 -0.00001 0.00000 0.00019 0.00019 3.97413 R18 4.08153 0.00000 0.00000 0.00000 0.00000 4.08153 R19 2.74357 0.00000 0.00000 -0.00001 -0.00001 2.74355 R20 2.69451 0.00000 0.00000 0.00000 0.00000 2.69451 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A3 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12232 0.00000 0.00000 0.00000 0.00000 2.12233 A5 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A7 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A8 2.10225 0.00000 0.00000 -0.00001 -0.00001 2.10224 A9 2.12207 0.00000 0.00000 0.00001 0.00001 2.12208 A10 2.06087 0.00000 0.00000 -0.00001 -0.00001 2.06087 A11 2.11243 -0.00001 0.00000 0.00001 0.00001 2.11244 A12 2.10318 0.00001 0.00000 -0.00001 -0.00001 2.10318 A13 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A14 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A15 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A16 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A17 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A18 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A19 2.14318 0.00000 0.00000 0.00000 0.00000 2.14319 A20 2.11785 0.00000 0.00000 0.00001 0.00001 2.11786 A21 1.96300 0.00000 0.00000 0.00000 0.00000 1.96300 A22 2.13292 0.00000 0.00000 0.00000 0.00000 2.13293 A23 2.16414 0.00000 0.00000 0.00001 0.00001 2.16416 A24 1.70432 -0.00002 0.00000 -0.00004 -0.00004 1.70428 A25 1.97860 0.00000 0.00000 0.00000 0.00000 1.97860 A26 1.74814 0.00002 0.00000 0.00005 0.00005 1.74819 A27 2.11816 -0.00001 0.00000 0.00001 0.00001 2.11817 A28 1.98695 -0.00001 0.00000 0.00003 0.00003 1.98698 A29 2.27714 0.00000 0.00000 0.00001 0.00001 2.27715 D1 0.01472 0.00000 0.00000 0.00000 0.00000 0.01472 D2 -3.12840 0.00000 0.00000 0.00000 0.00000 -3.12840 D3 -3.13227 0.00000 0.00000 0.00000 0.00000 -3.13227 D4 0.00780 0.00000 0.00000 0.00000 0.00000 0.00780 D5 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00155 D6 3.13267 0.00000 0.00000 0.00000 0.00000 3.13267 D7 -3.13794 0.00000 0.00000 0.00000 0.00000 -3.13795 D8 -0.00373 0.00000 0.00000 0.00000 0.00000 -0.00373 D9 -0.00307 0.00000 0.00000 0.00001 0.00001 -0.00306 D10 -3.02145 0.00000 0.00000 0.00000 0.00000 -3.02145 D11 3.13999 0.00000 0.00000 0.00001 0.00001 3.14000 D12 0.12160 0.00000 0.00000 0.00000 0.00000 0.12161 D13 -0.02041 0.00000 0.00000 -0.00001 -0.00001 -0.02041 D14 -3.03845 0.00000 0.00000 0.00000 0.00000 -3.03844 D15 2.99650 -0.00001 0.00000 0.00000 0.00000 2.99649 D16 -0.02155 0.00000 0.00000 0.00001 0.00001 -0.02154 D17 -2.79861 0.00000 0.00000 -0.00002 -0.00002 -2.79862 D18 -0.04719 0.00000 0.00000 0.00003 0.00003 -0.04716 D19 0.47122 0.00000 0.00000 -0.00002 -0.00002 0.47120 D20 -3.06055 0.00000 0.00000 0.00003 0.00003 -3.06052 D21 0.03413 0.00000 0.00000 0.00000 0.00000 0.03413 D22 -3.11818 0.00000 0.00000 0.00000 0.00000 -3.11818 D23 3.05285 0.00000 0.00000 -0.00001 -0.00001 3.05284 D24 -0.09946 0.00000 0.00000 -0.00001 -0.00001 -0.09946 D25 2.90591 -0.00001 0.00000 -0.00003 -0.00003 2.90588 D26 -0.37597 0.00000 0.00000 0.00007 0.00007 -0.37590 D27 1.03567 -0.00001 0.00000 -0.00006 -0.00006 1.03562 D28 -0.10915 -0.00001 0.00000 -0.00002 -0.00002 -0.10917 D29 2.89216 0.00000 0.00000 0.00008 0.00008 2.89224 D30 -1.97938 -0.00001 0.00000 -0.00005 -0.00005 -1.97943 D31 -0.02336 0.00000 0.00000 0.00000 0.00000 -0.02336 D32 3.12591 0.00000 0.00000 0.00000 0.00000 3.12592 D33 3.12942 0.00000 0.00000 0.00000 0.00000 3.12942 D34 -0.00449 0.00000 0.00000 0.00000 0.00000 -0.00449 D35 -0.69731 0.00000 0.00000 0.00003 0.00003 -0.69728 D36 -2.87512 0.00000 0.00000 0.00003 0.00003 -2.87509 D37 1.78156 0.00000 0.00000 -0.00001 -0.00001 1.78155 D38 2.34453 0.00000 0.00000 -0.00001 -0.00001 2.34451 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000169 0.001800 YES RMS Displacement 0.000049 0.001200 YES Predicted change in Energy=-9.722324D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4597 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3685 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3536 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0904 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0878 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0837 -DE/DX = 0.0 ! ! R14 R(10,16) 1.0827 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,15) 1.0845 -DE/DX = 0.0 ! ! R17 R(11,17) 2.1029 -DE/DX = 0.0 ! ! R18 R(15,17) 2.1599 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4518 -DE/DX = 0.0 ! ! R20 R(18,19) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8151 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.522 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6622 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6001 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3609 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0389 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5738 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4501 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.5857 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.0793 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.0333 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.5035 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6828 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9643 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3499 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2221 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.8901 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8865 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.7954 -DE/DX = 0.0 ! ! A20 A(3,10,16) 121.3438 -DE/DX = 0.0 ! ! A21 A(7,10,16) 112.4718 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.2076 -DE/DX = 0.0 ! ! A23 A(4,11,15) 123.9962 -DE/DX = 0.0 ! ! A24 A(4,11,17) 97.6505 -DE/DX = 0.0 ! ! A25 A(14,11,15) 113.3654 -DE/DX = 0.0 ! ! A26 A(14,11,17) 100.1611 -DE/DX = 0.0 ! ! A27 A(11,17,18) 121.3618 -DE/DX = 0.0 ! ! A28 A(15,17,18) 113.8436 -DE/DX = 0.0 ! ! A29 A(17,18,19) 130.4706 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.8435 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.244 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.4658 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.4468 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0885 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.4887 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7908 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2136 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.1757 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.1166 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.9082 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 6.9673 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1693 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -174.0903 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 171.6865 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -1.2345 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -160.3483 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) -2.7035 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 26.9987 -DE/DX = 0.0 ! ! D20 D(4,3,10,16) -175.3565 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.9554 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.6585 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.9154 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -5.6985 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) 166.4964 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) -21.5416 -DE/DX = 0.0 ! ! D27 D(3,4,11,17) 59.3397 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) -6.2536 -DE/DX = 0.0 ! ! D29 D(5,4,11,15) 165.7084 -DE/DX = 0.0 ! ! D30 D(5,4,11,17) -113.4103 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.3384 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 179.1017 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.3024 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.2575 -DE/DX = 0.0 ! ! D35 D(4,11,17,18) -39.9527 -DE/DX = 0.0 ! ! D36 D(14,11,17,18) -164.7321 -DE/DX = 0.0 ! ! D37 D(11,17,18,19) 102.076 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 39.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 15:26:38 2017.