Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8212. 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 22-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactiv ity\Exercise 3\DISFAVOURED_DA_Endo_TS_OptFreq_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 -1.0515 0.90926 0.38444 C -1.55695 -0.36489 -0.19451 C -0.71404 -1.56415 0.05114 C 0.09423 -1.63224 1.16179 C 0.54401 -0.41369 1.7521 C 0.15947 0.79326 1.22076 H -0.92421 -2.44769 -0.5542 H 0.50864 -2.57519 1.50523 H 1.28567 -0.46275 2.55187 H 0.57772 1.72542 1.60416 C -2.70612 -0.46867 -0.87691 C -1.64692 2.09518 0.18437 H -2.53817 2.22425 -0.41075 H -1.28993 3.01937 0.61257 H -3.06455 -1.39607 -1.30045 H -3.371 0.36388 -1.0584 S 1.40999 0.36481 -0.78865 O 0.67796 -0.82775 -1.18177 O 2.76241 0.5262 -0.37206 Add virtual bond connecting atoms O18 and C3 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.488 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4762 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.342 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4863 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.3405 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3753 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0914 calculate D2E/DX2 analytically ! ! R8 R(3,18) 2.0 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4268 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.0857 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3737 calculate D2E/DX2 analytically ! ! R12 R(5,9) 1.0918 calculate D2E/DX2 analytically ! ! R13 R(6,10) 1.0913 calculate D2E/DX2 analytically ! ! R14 R(11,15) 1.0807 calculate D2E/DX2 analytically ! ! R15 R(11,16) 1.0808 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0794 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0793 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4535 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4243 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 115.5809 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 123.2283 calculate D2E/DX2 analytically ! ! A3 A(6,1,12) 121.1879 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 115.7197 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 123.7491 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 120.5191 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.4452 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 116.8921 calculate D2E/DX2 analytically ! ! A9 A(2,3,18) 89.7561 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 121.3982 calculate D2E/DX2 analytically ! ! A11 A(4,3,18) 96.1435 calculate D2E/DX2 analytically ! ! A12 A(7,3,18) 95.1742 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 118.4964 calculate D2E/DX2 analytically ! ! A14 A(3,4,8) 121.5175 calculate D2E/DX2 analytically ! ! A15 A(5,4,8) 119.3769 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.1417 calculate D2E/DX2 analytically ! ! A17 A(4,5,9) 118.609 calculate D2E/DX2 analytically ! ! A18 A(6,5,9) 120.8619 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 121.185 calculate D2E/DX2 analytically ! ! A20 A(1,6,10) 116.5078 calculate D2E/DX2 analytically ! ! A21 A(5,6,10) 120.4871 calculate D2E/DX2 analytically ! ! A22 A(2,11,15) 123.3852 calculate D2E/DX2 analytically ! ! A23 A(2,11,16) 123.5866 calculate D2E/DX2 analytically ! ! A24 A(15,11,16) 113.028 calculate D2E/DX2 analytically ! ! A25 A(1,12,13) 123.6558 calculate D2E/DX2 analytically ! ! A26 A(1,12,14) 123.4212 calculate D2E/DX2 analytically ! ! A27 A(13,12,14) 112.9192 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 130.5644 calculate D2E/DX2 analytically ! ! A29 A(3,18,17) 119.0715 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -4.9201 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) 173.8219 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) 175.6955 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,11) -5.5625 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -18.8268 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 176.468 calculate D2E/DX2 analytically ! ! D7 D(12,1,6,5) 160.5713 calculate D2E/DX2 analytically ! ! D8 D(12,1,6,10) -4.1339 calculate D2E/DX2 analytically ! ! D9 D(2,1,12,13) -0.0206 calculate D2E/DX2 analytically ! ! D10 D(2,1,12,14) 179.2274 calculate D2E/DX2 analytically ! ! D11 D(6,1,12,13) -179.3716 calculate D2E/DX2 analytically ! ! D12 D(6,1,12,14) -0.1236 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 27.1134 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,7) -165.5524 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,18) -69.8731 calculate D2E/DX2 analytically ! ! D16 D(11,2,3,4) -151.6724 calculate D2E/DX2 analytically ! ! D17 D(11,2,3,7) 15.6619 calculate D2E/DX2 analytically ! ! D18 D(11,2,3,18) 111.3412 calculate D2E/DX2 analytically ! ! D19 D(1,2,11,15) 179.5909 calculate D2E/DX2 analytically ! ! D20 D(1,2,11,16) -0.5835 calculate D2E/DX2 analytically ! ! D21 D(3,2,11,15) -1.7247 calculate D2E/DX2 analytically ! ! D22 D(3,2,11,16) 178.1008 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) -25.5227 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,8) 163.4838 calculate D2E/DX2 analytically ! ! D25 D(7,3,4,5) 167.7213 calculate D2E/DX2 analytically ! ! D26 D(7,3,4,8) -3.2722 calculate D2E/DX2 analytically ! ! D27 D(18,3,4,5) 67.8194 calculate D2E/DX2 analytically ! ! D28 D(18,3,4,8) -103.1741 calculate D2E/DX2 analytically ! ! D29 D(2,3,18,17) 67.8421 calculate D2E/DX2 analytically ! ! D30 D(4,3,18,17) -52.7676 calculate D2E/DX2 analytically ! ! D31 D(7,3,18,17) -175.1714 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,6) 0.6528 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,9) -172.2654 calculate D2E/DX2 analytically ! ! D34 D(8,4,5,6) 171.8435 calculate D2E/DX2 analytically ! ! D35 D(8,4,5,9) -1.0747 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,1) 22.0148 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,10) -173.8833 calculate D2E/DX2 analytically ! ! D38 D(9,5,6,1) -165.2288 calculate D2E/DX2 analytically ! ! D39 D(9,5,6,10) -1.1269 calculate D2E/DX2 analytically ! ! D40 D(19,17,18,3) 108.1023 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 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 -1.051498 0.909256 0.384443 2 6 0 -1.556952 -0.364885 -0.194506 3 6 0 -0.714036 -1.564151 0.051138 4 6 0 0.094234 -1.632242 1.161794 5 6 0 0.544005 -0.413692 1.752097 6 6 0 0.159468 0.793261 1.220755 7 1 0 -0.924205 -2.447690 -0.554202 8 1 0 0.508640 -2.575185 1.505232 9 1 0 1.285667 -0.462747 2.551868 10 1 0 0.577720 1.725424 1.604164 11 6 0 -2.706116 -0.468672 -0.876911 12 6 0 -1.646918 2.095176 0.184369 13 1 0 -2.538172 2.224253 -0.410754 14 1 0 -1.289928 3.019367 0.612565 15 1 0 -3.064555 -1.396067 -1.300449 16 1 0 -3.371004 0.363878 -1.058399 17 16 0 1.409986 0.364805 -0.788654 18 8 0 0.677961 -0.827754 -1.181772 19 8 0 2.762406 0.526201 -0.372057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487986 0.000000 3 C 2.518475 1.486300 0.000000 4 C 2.894165 2.484383 1.375316 0.000000 5 C 2.483203 2.864553 2.408212 1.426750 0.000000 6 C 1.476249 2.508060 2.772797 2.427096 1.373655 7 H 3.488029 2.206315 1.091443 2.155647 3.407610 8 H 3.978885 3.470044 2.152096 1.085736 2.175832 9 H 3.470225 3.953812 3.386082 2.172450 1.091834 10 H 2.192761 3.487324 3.860288 3.421019 2.144490 11 C 2.495488 1.340532 2.455551 3.654063 4.180669 12 C 1.341999 2.490691 3.778716 4.228548 3.681349 13 H 2.138166 2.777263 4.229991 4.926969 4.597444 14 H 2.135757 3.489388 4.653546 4.884160 4.055581 15 H 3.493676 2.135255 2.716612 4.012028 4.827505 16 H 2.785559 2.137333 3.465234 4.574016 4.881680 17 S 2.780555 3.112584 2.989580 3.086041 2.794888 18 O 2.908825 2.486720 2.000001 2.545632 2.965970 19 O 3.907030 4.413889 4.078519 3.759085 3.211967 6 7 8 9 10 6 C 0.000000 7 H 3.850790 0.000000 8 H 3.398423 2.512084 0.000000 9 H 2.148893 4.297814 2.482259 0.000000 10 H 1.091268 4.932464 4.302301 2.487453 0.000000 11 C 3.768853 2.682510 4.521798 5.262214 4.664051 12 C 2.456035 4.658909 5.310686 4.555006 2.664873 13 H 3.462199 4.944949 5.999056 5.533430 3.743996 14 H 2.725104 5.602126 5.943964 4.745493 2.479045 15 H 4.641546 2.498778 4.693601 5.885224 5.607731 16 H 4.224115 3.761111 5.501085 5.949951 4.953329 17 S 2.405222 3.662450 3.836389 3.443746 2.875679 18 O 2.944259 2.363255 3.209700 3.800343 3.780239 19 O 3.063276 4.740074 4.268755 3.421712 3.180635 11 12 13 14 15 11 C 0.000000 12 C 2.970106 0.000000 13 H 2.738129 1.079429 0.000000 14 H 4.048524 1.079316 1.799306 0.000000 15 H 1.080706 4.050081 3.765017 5.128838 0.000000 16 H 1.080811 2.741229 2.138702 3.764920 1.802749 17 S 4.200568 3.644944 4.380446 4.037282 4.835713 18 O 3.416703 3.976798 4.500303 4.678950 3.787280 19 O 5.581163 4.713113 5.566058 4.858680 6.205683 16 17 18 19 16 H 0.000000 17 S 4.788594 0.000000 18 O 4.222479 1.453478 0.000000 19 O 6.173826 1.424304 2.614143 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 -1.051498 0.909256 0.384443 2 6 0 -1.556952 -0.364885 -0.194506 3 6 0 -0.714036 -1.564151 0.051138 4 6 0 0.094234 -1.632242 1.161794 5 6 0 0.544005 -0.413692 1.752097 6 6 0 0.159468 0.793261 1.220755 7 1 0 -0.924205 -2.447690 -0.554202 8 1 0 0.508640 -2.575185 1.505232 9 1 0 1.285667 -0.462747 2.551868 10 1 0 0.577720 1.725424 1.604164 11 6 0 -2.706116 -0.468672 -0.876911 12 6 0 -1.646918 2.095176 0.184369 13 1 0 -2.538172 2.224253 -0.410754 14 1 0 -1.289928 3.019367 0.612565 15 1 0 -3.064555 -1.396067 -1.300449 16 1 0 -3.371004 0.363878 -1.058399 17 16 0 1.409986 0.364805 -0.788654 18 8 0 0.677961 -0.827754 -1.181772 19 8 0 2.762406 0.526201 -0.372057 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5260812 0.9358427 0.8596348 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 346.9762130876 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.557872563706E-02 A.U. after 20 cycles NFock= 19 Conv=0.73D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.61D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.92D-03 Max=9.67D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.91D-04 Max=3.95D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.29D-05 Max=8.49D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.54D-05 Max=4.25D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.81D-06 Max=8.87D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.89D-06 Max=1.79D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.96D-07 Max=4.91D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.04D-07 Max=1.00D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=2.29D-08 Max=2.53D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.16D-09 Max=4.22D-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 -- -1.17501 -1.11000 -1.07855 -1.01724 -0.99402 Alpha occ. eigenvalues -- -0.90297 -0.84692 -0.77298 -0.74599 -0.71981 Alpha occ. eigenvalues -- -0.63442 -0.61006 -0.60106 -0.58296 -0.54697 Alpha occ. eigenvalues -- -0.54325 -0.52798 -0.52371 -0.51329 -0.49283 Alpha occ. eigenvalues -- -0.47603 -0.45545 -0.44323 -0.43645 -0.42843 Alpha occ. eigenvalues -- -0.40410 -0.37719 -0.34938 -0.31583 Alpha virt. eigenvalues -- -0.03148 -0.01543 0.01479 0.02693 0.04640 Alpha virt. eigenvalues -- 0.08250 0.10018 0.13388 0.13583 0.14971 Alpha virt. eigenvalues -- 0.16399 0.17507 0.18806 0.19499 0.20429 Alpha virt. eigenvalues -- 0.20982 0.21143 0.21318 0.21745 0.22121 Alpha virt. eigenvalues -- 0.22272 0.22749 0.23442 0.27841 0.28832 Alpha virt. eigenvalues -- 0.29332 0.29968 0.33040 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.909303 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.994800 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.920553 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.327757 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.020099 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.317553 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 H 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 C 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 0.853445 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.831158 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853169 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.831590 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.334501 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.396364 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.838358 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839421 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841649 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840628 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.821216 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.613893 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 H 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.614545 Mulliken charges: 1 1 C 0.090697 2 C 0.005200 3 C 0.079447 4 C -0.327757 5 C -0.020099 6 C -0.317553 7 H 0.146555 8 H 0.168842 9 H 0.146831 10 H 0.168410 11 C -0.334501 12 C -0.396364 13 H 0.161642 14 H 0.160579 15 H 0.158351 16 H 0.159372 17 S 1.178784 18 O -0.613893 19 O -0.614545 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.090697 2 C 0.005200 3 C 0.226002 4 C -0.158915 5 C 0.126732 6 C -0.149143 11 C -0.016778 12 C -0.074143 17 S 1.178784 18 O -0.613893 19 O -0.614545 APT charges: 1 1 C 0.090697 2 C 0.005200 3 C 0.079447 4 C -0.327757 5 C -0.020099 6 C -0.317553 7 H 0.146555 8 H 0.168842 9 H 0.146831 10 H 0.168410 11 C -0.334501 12 C -0.396364 13 H 0.161642 14 H 0.160579 15 H 0.158351 16 H 0.159372 17 S 1.178784 18 O -0.613893 19 O -0.614545 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.090697 2 C 0.005200 3 C 0.226002 4 C -0.158915 5 C 0.126732 6 C -0.149143 11 C -0.016778 12 C -0.074143 17 S 1.178784 18 O -0.613893 19 O -0.614545 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1339 Y= 0.4095 Z= -0.0069 Tot= 2.1728 N-N= 3.469762130876D+02 E-N=-6.221908192798D+02 KE=-3.449824027354D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 91.584 13.339 97.549 26.931 3.587 63.631 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 -0.000011295 -0.000001626 -0.000006459 2 6 0.000001702 0.000005205 -0.000002059 3 6 -0.006305777 -0.003348125 0.005595418 4 6 -0.000015442 -0.000014859 -0.000013904 5 6 0.000002673 0.000026847 0.000005092 6 6 -0.001472102 0.000500571 0.002379934 7 1 -0.000005093 0.000003979 0.000004509 8 1 0.000004256 0.000002393 0.000002397 9 1 -0.000000735 -0.000003328 -0.000002459 10 1 -0.000003844 -0.000003373 0.000002072 11 6 0.000003587 0.000003071 0.000004870 12 6 0.000005681 -0.000003352 0.000005998 13 1 -0.000000300 0.000000087 -0.000001730 14 1 -0.000001355 -0.000001875 -0.000001352 15 1 -0.000000160 -0.000000113 0.000000469 16 1 0.000001245 -0.000001336 -0.000000866 17 16 0.001478139 -0.000492992 -0.002377537 18 8 0.006314443 0.003333555 -0.005594385 19 8 0.000004379 -0.000004730 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.006314443 RMS 0.001780635 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011385156 RMS 0.001673859 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02835 0.00193 0.00817 0.01061 0.01161 Eigenvalues --- 0.01706 0.01835 0.01939 0.01973 0.02078 Eigenvalues --- 0.02387 0.02865 0.03947 0.04411 0.04522 Eigenvalues --- 0.04733 0.06793 0.07813 0.08527 0.08528 Eigenvalues --- 0.08637 0.10179 0.10500 0.10687 0.10800 Eigenvalues --- 0.10960 0.13834 0.14113 0.14842 0.15595 Eigenvalues --- 0.17884 0.19159 0.25991 0.26301 0.26850 Eigenvalues --- 0.26934 0.27225 0.27918 0.27944 0.28096 Eigenvalues --- 0.29379 0.36925 0.37848 0.39020 0.45760 Eigenvalues --- 0.49689 0.56890 0.60080 0.72058 0.75591 Eigenvalues --- 0.77051 Eigenvectors required to have negative eigenvalues: R8 D36 D5 D23 D13 1 -0.76844 0.21402 -0.20997 -0.19146 0.17995 D38 D7 D24 R18 D16 1 0.17558 -0.16971 -0.15354 0.15204 0.14241 RFO step: Lambda0=3.036299908D-03 Lambda=-8.67398281D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04771568 RMS(Int)= 0.00131591 Iteration 2 RMS(Cart)= 0.00176810 RMS(Int)= 0.00056003 Iteration 3 RMS(Cart)= 0.00000223 RMS(Int)= 0.00056003 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81189 0.00043 0.00000 -0.00003 -0.00008 2.81180 R2 2.78971 0.00016 0.00000 0.00266 0.00275 2.79245 R3 2.53601 -0.00001 0.00000 -0.00132 -0.00132 2.53469 R4 2.80870 0.00032 0.00000 0.00652 0.00638 2.81508 R5 2.53324 -0.00001 0.00000 -0.00170 -0.00170 2.53154 R6 2.59897 0.00040 0.00000 0.02863 0.02859 2.62756 R7 2.06253 0.00000 0.00000 0.00021 0.00021 2.06274 R8 3.77945 0.01139 0.00000 -0.16448 -0.16448 3.61498 R9 2.69617 0.00048 0.00000 -0.03195 -0.03190 2.66427 R10 2.05174 0.00000 0.00000 -0.00099 -0.00099 2.05075 R11 2.59583 0.00005 0.00000 0.02899 0.02907 2.62491 R12 2.06327 0.00000 0.00000 0.00062 0.00062 2.06389 R13 2.06220 0.00000 0.00000 0.00045 0.00045 2.06264 R14 2.04224 0.00000 0.00000 0.00024 0.00024 2.04247 R15 2.04244 0.00000 0.00000 0.00082 0.00082 2.04326 R16 2.03982 0.00000 0.00000 -0.00039 -0.00039 2.03944 R17 2.03961 0.00000 0.00000 -0.00015 -0.00015 2.03946 R18 2.74668 -0.00030 0.00000 0.03788 0.03788 2.78455 R19 2.69154 0.00000 0.00000 0.01124 0.01124 2.70278 A1 2.01727 0.00016 0.00000 -0.00846 -0.00954 2.00772 A2 2.15074 -0.00008 0.00000 0.00224 0.00277 2.15351 A3 2.11513 -0.00009 0.00000 0.00627 0.00681 2.12194 A4 2.01969 0.00056 0.00000 -0.00907 -0.01033 2.00936 A5 2.15983 -0.00031 0.00000 0.00654 0.00716 2.16699 A6 2.10346 -0.00026 0.00000 0.00261 0.00323 2.10669 A7 2.10216 -0.00108 0.00000 -0.01938 -0.02142 2.08075 A8 2.04015 0.00039 0.00000 0.00683 0.00644 2.04659 A9 1.56654 0.00176 0.00000 0.02751 0.02798 1.59452 A10 2.11880 0.00047 0.00000 -0.00284 -0.00320 2.11560 A11 1.67802 0.00192 0.00000 0.03331 0.03371 1.71173 A12 1.66110 -0.00277 0.00000 0.00730 0.00711 1.66821 A13 2.06815 0.00061 0.00000 -0.01003 -0.01133 2.05683 A14 2.12088 -0.00040 0.00000 -0.00763 -0.00701 2.11387 A15 2.08352 -0.00010 0.00000 0.01605 0.01666 2.10018 A16 2.09687 0.00019 0.00000 -0.00642 -0.00762 2.08925 A17 2.07012 -0.00009 0.00000 0.01390 0.01441 2.08452 A18 2.10944 -0.00003 0.00000 -0.00936 -0.00882 2.10062 A19 2.11508 -0.00037 0.00000 -0.01767 -0.02043 2.09464 A20 2.03344 0.00020 0.00000 0.00086 -0.00078 2.03267 A21 2.10290 0.00023 0.00000 -0.00971 -0.01106 2.09183 A22 2.15348 0.00000 0.00000 0.00140 0.00140 2.15488 A23 2.15699 0.00000 0.00000 -0.00160 -0.00160 2.15539 A24 1.97271 0.00000 0.00000 0.00019 0.00019 1.97290 A25 2.15820 0.00000 0.00000 0.00032 0.00032 2.15852 A26 2.15411 0.00000 0.00000 -0.00026 -0.00026 2.15384 A27 1.97081 0.00000 0.00000 -0.00006 -0.00006 1.97075 A28 2.27878 -0.00001 0.00000 -0.03882 -0.03882 2.23995 A29 2.07819 0.00774 0.00000 0.01072 0.01072 2.08891 D1 -0.08587 -0.00054 0.00000 0.00832 0.00848 -0.07740 D2 3.03376 -0.00108 0.00000 0.01250 0.01249 3.04625 D3 3.06646 -0.00003 0.00000 0.00224 0.00252 3.06898 D4 -0.09708 -0.00057 0.00000 0.00642 0.00653 -0.09055 D5 -0.32859 0.00063 0.00000 -0.10402 -0.10357 -0.43216 D6 3.07995 0.00032 0.00000 0.00639 0.00665 3.08660 D7 2.80250 0.00013 0.00000 -0.09810 -0.09776 2.70474 D8 -0.07215 -0.00018 0.00000 0.01231 0.01246 -0.05969 D9 -0.00036 -0.00027 0.00000 0.00123 0.00119 0.00083 D10 3.12811 -0.00027 0.00000 0.00047 0.00043 3.12854 D11 -3.13063 0.00027 0.00000 -0.00509 -0.00505 -3.13567 D12 -0.00216 0.00027 0.00000 -0.00585 -0.00580 -0.00796 D13 0.47322 0.00011 0.00000 0.08981 0.08943 0.56265 D14 -2.88943 -0.00090 0.00000 0.01362 0.01335 -2.87608 D15 -1.21952 -0.00309 0.00000 0.03614 0.03621 -1.18331 D16 -2.64718 0.00063 0.00000 0.08571 0.08550 -2.56168 D17 0.27335 -0.00038 0.00000 0.00953 0.00943 0.28278 D18 1.94327 -0.00257 0.00000 0.03204 0.03228 1.97555 D19 3.13445 0.00028 0.00000 -0.00136 -0.00127 3.13318 D20 -0.01018 0.00028 0.00000 -0.00219 -0.00211 -0.01229 D21 -0.03010 -0.00028 0.00000 0.00288 0.00280 -0.02731 D22 3.10845 -0.00028 0.00000 0.00204 0.00196 3.11040 D23 -0.44546 -0.00006 0.00000 -0.09496 -0.09458 -0.54004 D24 2.85333 -0.00084 0.00000 -0.08467 -0.08433 2.76900 D25 2.92729 0.00102 0.00000 -0.01639 -0.01651 2.91077 D26 -0.05711 0.00024 0.00000 -0.00610 -0.00627 -0.06338 D27 1.18367 0.00299 0.00000 -0.04575 -0.04591 1.13776 D28 -1.80073 0.00221 0.00000 -0.03545 -0.03566 -1.83639 D29 1.18407 -0.00019 0.00000 0.02069 0.02050 1.20457 D30 -0.92097 0.00057 0.00000 0.03489 0.03515 -0.88582 D31 -3.05732 0.00027 0.00000 0.03059 0.03051 -3.02681 D32 0.01139 0.00041 0.00000 -0.00337 -0.00340 0.00799 D33 -3.00660 -0.00018 0.00000 0.01441 0.01459 -2.99201 D34 2.99924 0.00114 0.00000 -0.01555 -0.01572 2.98351 D35 -0.01876 0.00055 0.00000 0.00222 0.00227 -0.01649 D36 0.38423 -0.00058 0.00000 0.10634 0.10601 0.49024 D37 -3.03484 -0.00026 0.00000 -0.00690 -0.00646 -3.04130 D38 -2.88379 0.00002 0.00000 0.08983 0.08952 -2.79426 D39 -0.01967 0.00034 0.00000 -0.02341 -0.02296 -0.04262 D40 1.88674 0.00000 0.00000 -0.03950 -0.03950 1.84724 Item Value Threshold Converged? Maximum Force 0.011385 0.000450 NO RMS Force 0.001674 0.000300 NO Maximum Displacement 0.157713 0.001800 NO RMS Displacement 0.048052 0.001200 NO Predicted change in Energy= 1.221078D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.045171 0.916979 0.359431 2 6 0 -1.553529 -0.358853 -0.213106 3 6 0 -0.674920 -1.542674 0.000798 4 6 0 0.090031 -1.619682 1.159359 5 6 0 0.539236 -0.412846 1.733376 6 6 0 0.202932 0.797959 1.141528 7 1 0 -0.871757 -2.427743 -0.606987 8 1 0 0.463557 -2.571672 1.522510 9 1 0 1.255101 -0.444326 2.557611 10 1 0 0.625527 1.727347 1.527577 11 6 0 -2.719574 -0.480630 -0.861278 12 6 0 -1.661165 2.097059 0.194951 13 1 0 -2.575713 2.221873 -0.364288 14 1 0 -1.299019 3.020688 0.619819 15 1 0 -3.074603 -1.411909 -1.279449 16 1 0 -3.404315 0.341518 -1.017165 17 16 0 1.420684 0.376869 -0.738437 18 8 0 0.663262 -0.815791 -1.156931 19 8 0 2.776139 0.454370 -0.288599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487943 0.000000 3 C 2.513085 1.489678 0.000000 4 C 2.891923 2.484883 1.390447 0.000000 5 C 2.483245 2.858562 2.398440 1.409871 0.000000 6 C 1.477703 2.501681 2.747809 2.420341 1.389040 7 H 3.485858 2.213654 1.091557 2.167482 3.395293 8 H 3.974884 3.460863 2.161151 1.085212 2.170420 9 H 3.460694 3.946211 3.386539 2.166555 1.092161 10 H 2.193740 3.482886 3.836046 3.409537 2.151795 11 C 2.499413 1.339633 2.460025 3.643390 4.166134 12 C 1.341302 2.491906 3.775980 4.220300 3.675342 13 H 2.137540 2.779903 4.232980 4.917849 4.587466 14 H 2.134908 3.489962 4.647253 4.873766 4.050722 15 H 3.496890 2.135341 2.722978 4.000733 4.809894 16 H 2.791367 2.135986 3.469297 4.560045 4.866840 17 S 2.752721 3.108569 2.936439 3.059164 2.740522 18 O 2.867156 2.452297 1.912963 2.517942 2.920894 19 O 3.903378 4.406025 3.997717 3.689640 3.137544 6 7 8 9 10 6 C 0.000000 7 H 3.823273 0.000000 8 H 3.401101 2.517645 0.000000 9 H 2.157689 4.297924 2.494710 0.000000 10 H 1.091504 4.905405 4.302072 2.484652 0.000000 11 C 3.766572 2.696357 4.493020 5.242916 4.665993 12 C 2.461408 4.662628 5.298481 4.532704 2.672366 13 H 3.466394 4.957954 5.981241 5.506474 3.751220 14 H 2.732867 5.601161 5.932623 4.720687 2.490108 15 H 4.635395 2.517271 4.659893 5.865628 5.605826 16 H 4.228537 3.775037 5.467820 5.925093 4.963452 17 S 2.279146 3.624696 3.836909 3.400840 2.755155 18 O 2.845875 2.292839 3.209736 3.779693 3.698047 19 O 2.963901 4.659946 4.217236 3.349944 3.089351 11 12 13 14 15 11 C 0.000000 12 C 2.979988 0.000000 13 H 2.751585 1.079224 0.000000 14 H 4.058430 1.079237 1.799033 0.000000 15 H 1.080830 4.060113 3.780315 5.138855 0.000000 16 H 1.081248 2.754945 2.156053 3.780204 1.803333 17 S 4.229909 3.650761 4.417603 4.028824 4.868268 18 O 3.412231 3.964245 4.510726 4.661111 3.787084 19 O 5.604020 4.756249 5.636676 4.900828 6.220608 16 17 18 19 16 H 0.000000 17 S 4.833172 0.000000 18 O 4.231321 1.473521 0.000000 19 O 6.224271 1.430251 2.613725 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 -1.051908 0.915728 0.350246 2 6 0 -1.558945 -0.379866 -0.177315 3 6 0 -0.663517 -1.548767 0.048567 4 6 0 0.126870 -1.587343 1.191870 5 6 0 0.575530 -0.361267 1.724013 6 6 0 0.213864 0.829977 1.107922 7 1 0 -0.863997 -2.451586 -0.531279 8 1 0 0.518115 -2.525580 1.571773 9 1 0 1.309196 -0.363703 2.533053 10 1 0 0.634816 1.773459 1.460091 11 6 0 -2.737271 -0.530440 -0.796582 12 6 0 -1.683696 2.084821 0.168156 13 1 0 -2.611291 2.185610 -0.374185 14 1 0 -1.322283 3.022975 0.560587 15 1 0 -3.091345 -1.475991 -1.182272 16 1 0 -3.433828 0.280407 -0.959164 17 16 0 1.395397 0.371271 -0.786299 18 8 0 0.641794 -0.839579 -1.156689 19 8 0 2.759293 0.474206 -0.368196 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5714342 0.9452290 0.8594958 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 348.1714941165 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DISFAVOURED_DA_Endo_TS_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999902 0.012022 -0.006299 -0.003499 Ang= 1.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.633117934473E-02 A.U. after 16 cycles NFock= 15 Conv=0.71D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000932003 0.000250841 -0.000005007 2 6 -0.000865017 0.000169998 -0.000107657 3 6 0.000343368 0.001270476 -0.004294489 4 6 0.002903701 0.001314809 0.003186371 5 6 0.000467338 -0.004852161 0.001084036 6 6 0.000977367 0.002914957 -0.002797932 7 1 -0.000182737 -0.000236560 -0.000004605 8 1 -0.000212518 -0.000033206 0.000256263 9 1 -0.000257271 -0.000019915 0.000180841 10 1 -0.000222314 0.000324896 0.000596344 11 6 0.000090385 0.000081665 0.000085612 12 6 0.000056698 -0.000188709 0.000006782 13 1 0.000013031 0.000006287 -0.000057620 14 1 0.000005113 0.000009851 0.000012656 15 1 -0.000001470 -0.000000082 0.000016079 16 1 0.000021155 0.000005865 -0.000040785 17 16 0.000656699 0.003165903 0.001278437 18 8 -0.003416296 -0.004233490 0.000198116 19 8 0.000554773 0.000048574 0.000406557 ------------------------------------------------------------------- Cartesian Forces: Max 0.004852161 RMS 0.001495614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003787613 RMS 0.000880751 Search for a saddle point. Step number 2 out of a maximum of 98 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 --- -0.04851 0.00194 0.00847 0.01073 0.01272 Eigenvalues --- 0.01712 0.01832 0.01939 0.01978 0.02071 Eigenvalues --- 0.02383 0.02862 0.04136 0.04412 0.04540 Eigenvalues --- 0.04743 0.06802 0.07791 0.08526 0.08528 Eigenvalues --- 0.08638 0.10160 0.10478 0.10685 0.10798 Eigenvalues --- 0.10930 0.13810 0.14106 0.14840 0.15581 Eigenvalues --- 0.17878 0.19145 0.25991 0.26292 0.26850 Eigenvalues --- 0.26934 0.27218 0.27901 0.27944 0.28095 Eigenvalues --- 0.29111 0.36903 0.37819 0.39018 0.45757 Eigenvalues --- 0.49686 0.56850 0.60046 0.71951 0.75590 Eigenvalues --- 0.77044 Eigenvectors required to have negative eigenvalues: R8 D36 D5 R18 D38 1 -0.76679 0.20674 -0.20058 0.18043 0.17538 D23 D13 D7 D24 R9 1 -0.17254 0.16290 -0.16227 -0.14711 -0.13867 RFO step: Lambda0=4.751347461D-04 Lambda=-2.00407556D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01479990 RMS(Int)= 0.00011104 Iteration 2 RMS(Cart)= 0.00015926 RMS(Int)= 0.00004444 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004444 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81180 0.00023 0.00000 0.00012 0.00012 2.81192 R2 2.79245 0.00103 0.00000 0.00015 0.00016 2.79262 R3 2.53469 -0.00018 0.00000 0.00024 0.00024 2.53494 R4 2.81508 0.00056 0.00000 -0.00234 -0.00235 2.81273 R5 2.53154 -0.00013 0.00000 0.00047 0.00047 2.53201 R6 2.62756 0.00348 0.00000 -0.00467 -0.00467 2.62289 R7 2.06274 0.00023 0.00000 0.00001 0.00001 2.06275 R8 3.61498 -0.00307 0.00000 0.06912 0.06912 3.68410 R9 2.66427 -0.00191 0.00000 0.00540 0.00540 2.66967 R10 2.05075 0.00004 0.00000 0.00047 0.00047 2.05123 R11 2.62491 0.00379 0.00000 -0.00328 -0.00327 2.62163 R12 2.06389 -0.00003 0.00000 -0.00043 -0.00043 2.06346 R13 2.06264 0.00040 0.00000 0.00036 0.00036 2.06300 R14 2.04247 -0.00001 0.00000 -0.00001 -0.00001 2.04247 R15 2.04326 0.00000 0.00000 -0.00018 -0.00018 2.04308 R16 2.03944 0.00002 0.00000 0.00017 0.00017 2.03961 R17 2.03946 0.00002 0.00000 0.00010 0.00010 2.03957 R18 2.78455 0.00370 0.00000 -0.00539 -0.00539 2.77916 R19 2.70278 0.00066 0.00000 -0.00161 -0.00161 2.70118 A1 2.00772 0.00025 0.00000 0.00387 0.00376 2.01148 A2 2.15351 -0.00019 0.00000 -0.00133 -0.00128 2.15224 A3 2.12194 -0.00007 0.00000 -0.00254 -0.00248 2.11945 A4 2.00936 -0.00019 0.00000 0.00360 0.00347 2.01283 A5 2.16699 0.00001 0.00000 -0.00252 -0.00246 2.16454 A6 2.10669 0.00018 0.00000 -0.00109 -0.00102 2.10566 A7 2.08075 0.00024 0.00000 0.00772 0.00752 2.08826 A8 2.04659 0.00000 0.00000 -0.00106 -0.00110 2.04549 A9 1.59452 -0.00037 0.00000 -0.00777 -0.00771 1.58681 A10 2.11560 -0.00022 0.00000 0.00014 0.00009 2.11569 A11 1.71173 -0.00040 0.00000 -0.01309 -0.01304 1.69869 A12 1.66821 0.00071 0.00000 -0.00151 -0.00153 1.66668 A13 2.05683 -0.00003 0.00000 0.00464 0.00450 2.06132 A14 2.11387 0.00015 0.00000 0.00083 0.00087 2.11474 A15 2.10018 -0.00011 0.00000 -0.00370 -0.00366 2.09652 A16 2.08925 -0.00021 0.00000 0.00244 0.00233 2.09158 A17 2.08452 0.00009 0.00000 -0.00233 -0.00229 2.08224 A18 2.10062 0.00012 0.00000 0.00099 0.00103 2.10164 A19 2.09464 -0.00021 0.00000 0.00465 0.00450 2.09914 A20 2.03267 0.00003 0.00000 0.00048 0.00046 2.03313 A21 2.09183 -0.00001 0.00000 0.00142 0.00141 2.09324 A22 2.15488 -0.00001 0.00000 -0.00044 -0.00044 2.15444 A23 2.15539 0.00001 0.00000 0.00048 0.00048 2.15588 A24 1.97290 0.00000 0.00000 -0.00004 -0.00004 1.97287 A25 2.15852 0.00000 0.00000 0.00000 0.00000 2.15852 A26 2.15384 0.00000 0.00000 0.00007 0.00007 2.15391 A27 1.97075 0.00001 0.00000 -0.00006 -0.00006 1.97069 A28 2.23995 0.00011 0.00000 0.00638 0.00638 2.24634 A29 2.08891 -0.00288 0.00000 -0.00995 -0.00995 2.07896 D1 -0.07740 0.00015 0.00000 0.00223 0.00223 -0.07516 D2 3.04625 0.00027 0.00000 0.00132 0.00132 3.04757 D3 3.06898 0.00003 0.00000 0.00326 0.00327 3.07226 D4 -0.09055 0.00014 0.00000 0.00235 0.00235 -0.08820 D5 -0.43216 -0.00031 0.00000 0.02546 0.02548 -0.40668 D6 3.08660 0.00023 0.00000 0.00672 0.00673 3.09333 D7 2.70474 -0.00018 0.00000 0.02445 0.02447 2.72921 D8 -0.05969 0.00035 0.00000 0.00572 0.00572 -0.05396 D9 0.00083 0.00002 0.00000 -0.00069 -0.00069 0.00014 D10 3.12854 0.00006 0.00000 0.00006 0.00005 3.12860 D11 -3.13567 -0.00012 0.00000 0.00039 0.00039 -3.13528 D12 -0.00796 -0.00007 0.00000 0.00113 0.00114 -0.00682 D13 0.56265 0.00006 0.00000 -0.03105 -0.03109 0.53156 D14 -2.87608 0.00008 0.00000 -0.00662 -0.00663 -2.88271 D15 -1.18331 0.00069 0.00000 -0.01247 -0.01246 -1.19577 D16 -2.56168 -0.00006 0.00000 -0.03015 -0.03019 -2.59186 D17 0.28278 -0.00003 0.00000 -0.00573 -0.00573 0.27705 D18 1.97555 0.00058 0.00000 -0.01158 -0.01156 1.96399 D19 3.13318 -0.00005 0.00000 0.00052 0.00053 3.13371 D20 -0.01229 -0.00002 0.00000 0.00138 0.00138 -0.01091 D21 -0.02731 0.00007 0.00000 -0.00039 -0.00039 -0.02770 D22 3.11040 0.00010 0.00000 0.00046 0.00046 3.11087 D23 -0.54004 -0.00003 0.00000 0.03257 0.03262 -0.50742 D24 2.76900 -0.00009 0.00000 0.02096 0.02099 2.78999 D25 2.91077 -0.00010 0.00000 0.00729 0.00730 2.91807 D26 -0.06338 -0.00016 0.00000 -0.00432 -0.00433 -0.06771 D27 1.13776 -0.00064 0.00000 0.01754 0.01752 1.15528 D28 -1.83639 -0.00070 0.00000 0.00592 0.00589 -1.83050 D29 1.20457 -0.00030 0.00000 -0.01104 -0.01105 1.19352 D30 -0.88582 -0.00044 0.00000 -0.01609 -0.01607 -0.90189 D31 -3.02681 -0.00030 0.00000 -0.01318 -0.01319 -3.04000 D32 0.00799 -0.00027 0.00000 -0.00436 -0.00435 0.00365 D33 -2.99201 -0.00029 0.00000 -0.01326 -0.01325 -3.00526 D34 2.98351 -0.00018 0.00000 0.00760 0.00760 2.99111 D35 -0.01649 -0.00020 0.00000 -0.00130 -0.00130 -0.01779 D36 0.49024 0.00028 0.00000 -0.02602 -0.02603 0.46421 D37 -3.04130 -0.00027 0.00000 -0.00681 -0.00681 -3.04811 D38 -2.79426 0.00030 0.00000 -0.01730 -0.01730 -2.81156 D39 -0.04262 -0.00025 0.00000 0.00191 0.00192 -0.04070 D40 1.84724 -0.00044 0.00000 0.00902 0.00902 1.85626 Item Value Threshold Converged? Maximum Force 0.003788 0.000450 NO RMS Force 0.000881 0.000300 NO Maximum Displacement 0.045850 0.001800 NO RMS Displacement 0.014824 0.001200 NO Predicted change in Energy= 1.393479D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.046583 0.914331 0.365969 2 6 0 -1.555242 -0.360936 -0.207720 3 6 0 -0.689088 -1.550377 0.016865 4 6 0 0.094195 -1.623269 1.160380 5 6 0 0.543557 -0.414592 1.737424 6 6 0 0.194033 0.797634 1.160394 7 1 0 -0.891891 -2.436490 -0.587438 8 1 0 0.475565 -2.573623 1.520401 9 1 0 1.263405 -0.449203 2.557756 10 1 0 0.610873 1.727585 1.551840 11 6 0 -2.716122 -0.476080 -0.866801 12 6 0 -1.658035 2.095699 0.192965 13 1 0 -2.567392 2.221438 -0.374640 14 1 0 -1.296844 3.019694 0.617991 15 1 0 -3.073353 -1.406068 -1.285961 16 1 0 -3.393414 0.350270 -1.032056 17 16 0 1.418175 0.376825 -0.757109 18 8 0 0.673501 -0.821644 -1.171835 19 8 0 2.771363 0.477343 -0.307706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488004 0.000000 3 C 2.514848 1.488433 0.000000 4 C 2.893420 2.487133 1.387974 0.000000 5 C 2.485050 2.862066 2.402029 1.412730 0.000000 6 C 1.477789 2.504792 2.756940 2.422961 1.387308 7 H 3.487250 2.211820 1.091562 2.165308 3.399053 8 H 3.976867 3.465049 2.159645 1.085463 2.170976 9 H 3.463987 3.949737 3.388354 2.167520 1.091936 10 H 2.194273 3.485689 3.845917 3.412978 2.151254 11 C 2.498064 1.339883 2.458423 3.650122 4.172682 12 C 1.341430 2.491218 3.776737 4.223379 3.678848 13 H 2.137730 2.778662 4.231772 4.921596 4.592110 14 H 2.135111 3.489588 4.649330 4.877119 4.053953 15 H 3.495843 2.135314 2.720827 4.008132 4.817252 16 H 2.789310 2.136403 3.467863 4.567828 4.873887 17 S 2.761385 3.112447 2.958665 3.070841 2.759347 18 O 2.887410 2.471652 1.949540 2.533263 2.940470 19 O 3.901475 4.408199 4.023893 3.706086 3.152971 6 7 8 9 10 6 C 0.000000 7 H 3.833237 0.000000 8 H 3.402093 2.516292 0.000000 9 H 2.156567 4.299635 2.491979 0.000000 10 H 1.091693 4.916739 4.303450 2.485170 0.000000 11 C 3.768404 2.692410 4.503918 5.250233 4.666354 12 C 2.459888 4.662268 5.302537 4.539116 2.670205 13 H 3.465403 4.954683 5.986934 5.514189 3.749212 14 H 2.730287 5.602409 5.936411 4.727664 2.486163 15 H 4.638617 2.511669 4.672651 5.873434 5.607710 16 H 4.228091 3.771118 5.480254 5.933959 4.960628 17 S 2.313530 3.644164 3.844569 3.419738 2.794196 18 O 2.879452 2.323725 3.218189 3.794278 3.731071 19 O 2.983376 4.689147 4.233326 3.367981 3.112673 11 12 13 14 15 11 C 0.000000 12 C 2.976021 0.000000 13 H 2.746079 1.079313 0.000000 14 H 4.054552 1.079293 1.799117 0.000000 15 H 1.080827 4.056195 3.774295 5.135015 0.000000 16 H 1.081151 2.749316 2.148437 3.774134 1.803227 17 S 4.222782 3.649690 4.408358 4.030755 4.861298 18 O 3.420819 3.976132 4.516553 4.673501 3.793875 19 O 5.597686 4.742290 5.616819 4.885773 6.218113 16 17 18 19 16 H 0.000000 17 S 4.819511 0.000000 18 O 4.234704 1.470669 0.000000 19 O 6.208487 1.429400 2.614405 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 -1.051387 0.913782 0.360927 2 6 0 -1.560105 -0.375325 -0.180891 3 6 0 -0.682460 -1.554641 0.052317 4 6 0 0.118878 -1.600941 1.184654 5 6 0 0.568814 -0.378736 1.731991 6 6 0 0.202125 0.820139 1.137971 7 1 0 -0.888502 -2.453240 -0.532126 8 1 0 0.512263 -2.541856 1.556349 9 1 0 1.301470 -0.393238 2.541515 10 1 0 0.618585 1.759980 1.505469 11 6 0 -2.730213 -0.510417 -0.819549 12 6 0 -1.673514 2.087664 0.175469 13 1 0 -2.592371 2.196773 -0.380150 14 1 0 -1.312135 3.021815 0.577515 15 1 0 -3.087501 -1.450423 -1.215680 16 1 0 -3.415620 0.308230 -0.989615 17 16 0 1.399348 0.371487 -0.790185 18 8 0 0.656579 -0.839406 -1.170843 19 8 0 2.758598 0.489284 -0.363865 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5557100 0.9415255 0.8588816 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 347.6669132173 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DISFAVOURED_DA_Endo_TS_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.003678 0.001653 0.001113 Ang= -0.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.643567372748E-02 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000145201 -0.000036583 -0.000019309 2 6 0.000287546 -0.000028019 -0.000017293 3 6 -0.000356072 -0.000318422 0.000992122 4 6 -0.000510658 -0.000293869 -0.000612890 5 6 0.000010834 0.000772388 -0.000120248 6 6 -0.000345418 -0.000393717 0.000427460 7 1 0.000076617 0.000077153 -0.000027861 8 1 0.000067722 0.000004140 -0.000065130 9 1 0.000070392 -0.000010053 -0.000041445 10 1 0.000081738 -0.000053752 -0.000140955 11 6 -0.000009807 -0.000022780 -0.000037131 12 6 -0.000011760 0.000034823 -0.000019075 13 1 0.000001459 0.000001536 0.000008402 14 1 -0.000001115 -0.000002248 -0.000003421 15 1 -0.000000670 -0.000001893 -0.000007667 16 1 -0.000007210 0.000001892 0.000011119 17 16 -0.000091874 -0.000534458 -0.000060635 18 8 0.000613500 0.000795372 -0.000138867 19 8 -0.000020424 0.000008489 -0.000127177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000992122 RMS 0.000281426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000654076 RMS 0.000156783 Search for a saddle point. Step number 3 out of a maximum of 98 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 --- -0.06029 0.00197 0.00858 0.01075 0.01326 Eigenvalues --- 0.01709 0.01839 0.01939 0.01976 0.02087 Eigenvalues --- 0.02424 0.02865 0.04188 0.04413 0.04567 Eigenvalues --- 0.04748 0.06807 0.07817 0.08526 0.08533 Eigenvalues --- 0.08640 0.10171 0.10486 0.10686 0.10800 Eigenvalues --- 0.10938 0.13823 0.14109 0.14841 0.15590 Eigenvalues --- 0.17881 0.19148 0.25991 0.26300 0.26850 Eigenvalues --- 0.26934 0.27223 0.27913 0.27944 0.28095 Eigenvalues --- 0.29289 0.36914 0.37831 0.39019 0.45758 Eigenvalues --- 0.49688 0.56869 0.60046 0.71966 0.75590 Eigenvalues --- 0.77045 Eigenvectors required to have negative eigenvalues: R8 D36 D5 R18 D23 1 -0.76915 0.20072 -0.19324 0.18815 -0.17274 D38 D13 D7 D24 R9 1 0.17118 0.16421 -0.15926 -0.14763 -0.14510 RFO step: Lambda0=1.579052235D-05 Lambda=-6.42062888D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00306849 RMS(Int)= 0.00000495 Iteration 2 RMS(Cart)= 0.00000804 RMS(Int)= 0.00000121 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81192 -0.00010 0.00000 -0.00007 -0.00007 2.81185 R2 2.79262 -0.00022 0.00000 0.00007 0.00007 2.79268 R3 2.53494 0.00004 0.00000 -0.00007 -0.00007 2.53487 R4 2.81273 -0.00015 0.00000 0.00020 0.00020 2.81293 R5 2.53201 0.00003 0.00000 -0.00003 -0.00003 2.53198 R6 2.62289 -0.00065 0.00000 0.00103 0.00103 2.62393 R7 2.06275 -0.00006 0.00000 -0.00002 -0.00002 2.06273 R8 3.68410 0.00065 0.00000 -0.01083 -0.01083 3.67326 R9 2.66967 0.00039 0.00000 -0.00121 -0.00121 2.66846 R10 2.05123 0.00000 0.00000 -0.00005 -0.00005 2.05117 R11 2.62163 -0.00048 0.00000 0.00128 0.00128 2.62292 R12 2.06346 0.00002 0.00000 0.00006 0.00006 2.06352 R13 2.06300 -0.00007 0.00000 0.00003 0.00003 2.06303 R14 2.04247 0.00000 0.00000 0.00001 0.00001 2.04247 R15 2.04308 0.00000 0.00000 0.00004 0.00004 2.04312 R16 2.03961 -0.00001 0.00000 -0.00002 -0.00002 2.03958 R17 2.03957 0.00000 0.00000 -0.00001 -0.00001 2.03955 R18 2.77916 -0.00054 0.00000 0.00152 0.00152 2.78068 R19 2.70118 -0.00006 0.00000 0.00052 0.00052 2.70169 A1 2.01148 -0.00010 0.00000 -0.00074 -0.00074 2.01074 A2 2.15224 0.00005 0.00000 0.00031 0.00031 2.15255 A3 2.11945 0.00005 0.00000 0.00044 0.00044 2.11989 A4 2.01283 0.00008 0.00000 -0.00049 -0.00050 2.01233 A5 2.16454 -0.00002 0.00000 0.00039 0.00039 2.16493 A6 2.10566 -0.00007 0.00000 0.00012 0.00012 2.10579 A7 2.08826 0.00006 0.00000 -0.00052 -0.00053 2.08774 A8 2.04549 -0.00007 0.00000 0.00018 0.00018 2.04567 A9 1.58681 0.00002 0.00000 -0.00023 -0.00023 1.58658 A10 2.11569 0.00004 0.00000 -0.00016 -0.00016 2.11553 A11 1.69869 -0.00003 0.00000 0.00152 0.00152 1.70020 A12 1.66668 -0.00007 0.00000 0.00047 0.00047 1.66715 A13 2.06132 -0.00007 0.00000 -0.00082 -0.00082 2.06050 A14 2.11474 0.00001 0.00000 -0.00023 -0.00023 2.11451 A15 2.09652 0.00005 0.00000 0.00075 0.00075 2.09726 A16 2.09158 0.00001 0.00000 -0.00058 -0.00058 2.09100 A17 2.08224 -0.00001 0.00000 0.00057 0.00057 2.08281 A18 2.10164 0.00000 0.00000 -0.00021 -0.00020 2.10144 A19 2.09914 0.00009 0.00000 -0.00075 -0.00076 2.09838 A20 2.03313 -0.00001 0.00000 -0.00004 -0.00004 2.03309 A21 2.09324 -0.00002 0.00000 -0.00053 -0.00053 2.09271 A22 2.15444 0.00000 0.00000 0.00009 0.00009 2.15453 A23 2.15588 0.00000 0.00000 -0.00010 -0.00010 2.15578 A24 1.97287 0.00000 0.00000 0.00001 0.00001 1.97287 A25 2.15852 0.00000 0.00000 0.00001 0.00001 2.15853 A26 2.15391 0.00000 0.00000 0.00000 0.00000 2.15392 A27 1.97069 0.00000 0.00000 -0.00001 -0.00001 1.97068 A28 2.24634 -0.00001 0.00000 -0.00144 -0.00144 2.24489 A29 2.07896 0.00051 0.00000 0.00181 0.00181 2.08076 D1 -0.07516 0.00002 0.00000 0.00226 0.00226 -0.07290 D2 3.04757 0.00001 0.00000 0.00315 0.00315 3.05072 D3 3.07226 0.00000 0.00000 0.00155 0.00155 3.07381 D4 -0.08820 0.00000 0.00000 0.00244 0.00244 -0.08576 D5 -0.40668 0.00007 0.00000 -0.00625 -0.00625 -0.41293 D6 3.09333 -0.00009 0.00000 -0.00221 -0.00221 3.09113 D7 2.72921 0.00008 0.00000 -0.00555 -0.00555 2.72365 D8 -0.05396 -0.00008 0.00000 -0.00151 -0.00151 -0.05548 D9 0.00014 0.00001 0.00000 0.00037 0.00037 0.00051 D10 3.12860 0.00001 0.00000 0.00022 0.00022 3.12881 D11 -3.13528 0.00000 0.00000 -0.00038 -0.00038 -3.13566 D12 -0.00682 0.00000 0.00000 -0.00053 -0.00053 -0.00735 D13 0.53156 -0.00005 0.00000 0.00304 0.00304 0.53459 D14 -2.88271 0.00005 0.00000 0.00105 0.00105 -2.88167 D15 -1.19577 -0.00003 0.00000 0.00147 0.00147 -1.19430 D16 -2.59186 -0.00005 0.00000 0.00218 0.00218 -2.58969 D17 0.27705 0.00005 0.00000 0.00019 0.00019 0.27724 D18 1.96399 -0.00003 0.00000 0.00061 0.00061 1.96460 D19 3.13371 0.00000 0.00000 -0.00036 -0.00036 3.13334 D20 -0.01091 -0.00001 0.00000 -0.00043 -0.00043 -0.01134 D21 -0.02770 -0.00001 0.00000 0.00056 0.00056 -0.02714 D22 3.11087 -0.00001 0.00000 0.00050 0.00050 3.11136 D23 -0.50742 0.00006 0.00000 -0.00450 -0.00450 -0.51192 D24 2.78999 0.00009 0.00000 -0.00236 -0.00236 2.78763 D25 2.91807 -0.00002 0.00000 -0.00248 -0.00248 2.91559 D26 -0.06771 0.00001 0.00000 -0.00034 -0.00034 -0.06805 D27 1.15528 0.00007 0.00000 -0.00397 -0.00397 1.15131 D28 -1.83050 0.00011 0.00000 -0.00184 -0.00184 -1.83233 D29 1.19352 0.00019 0.00000 0.00395 0.00395 1.19746 D30 -0.90189 0.00013 0.00000 0.00437 0.00437 -0.89752 D31 -3.04000 0.00011 0.00000 0.00414 0.00413 -3.03587 D32 0.00365 0.00005 0.00000 0.00044 0.00044 0.00409 D33 -3.00526 0.00007 0.00000 0.00229 0.00229 -3.00297 D34 2.99111 0.00001 0.00000 -0.00176 -0.00176 2.98935 D35 -0.01779 0.00003 0.00000 0.00009 0.00009 -0.01771 D36 0.46421 -0.00009 0.00000 0.00509 0.00509 0.46930 D37 -3.04811 0.00008 0.00000 0.00101 0.00101 -3.04710 D38 -2.81156 -0.00011 0.00000 0.00328 0.00328 -2.80828 D39 -0.04070 0.00006 0.00000 -0.00080 -0.00080 -0.04150 D40 1.85626 0.00024 0.00000 -0.00004 -0.00004 1.85622 Item Value Threshold Converged? Maximum Force 0.000654 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.011507 0.001800 NO RMS Displacement 0.003067 0.001200 NO Predicted change in Energy= 4.687032D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.046879 0.914691 0.365166 2 6 0 -1.555313 -0.360657 -0.208448 3 6 0 -0.687839 -1.549379 0.015564 4 6 0 0.093582 -1.622603 1.160995 5 6 0 0.543677 -0.414145 1.736353 6 6 0 0.196081 0.797806 1.155957 7 1 0 -0.889419 -2.435421 -0.589229 8 1 0 0.473864 -2.573185 1.521478 9 1 0 1.263704 -0.447721 2.556611 10 1 0 0.614452 1.727780 1.545751 11 6 0 -2.716067 -0.476534 -0.867590 12 6 0 -1.659683 2.095673 0.194595 13 1 0 -2.570522 2.221132 -0.370669 14 1 0 -1.298267 3.019598 0.619561 15 1 0 -3.072728 -1.406686 -1.286881 16 1 0 -3.393887 0.349439 -1.032712 17 16 0 1.418450 0.376865 -0.752041 18 8 0 0.670260 -0.819841 -1.168382 19 8 0 2.773237 0.471724 -0.305359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487968 0.000000 3 C 2.514513 1.488541 0.000000 4 C 2.893416 2.487315 1.388522 0.000000 5 C 2.485121 2.861970 2.401354 1.412088 0.000000 6 C 1.477823 2.504200 2.755193 2.422584 1.387987 7 H 3.486964 2.212025 1.091549 2.165698 3.398184 8 H 3.976807 3.464893 2.159979 1.085435 2.170829 9 H 3.463725 3.949682 3.388081 2.167320 1.091966 10 H 2.194291 3.485206 3.844113 3.412391 2.151554 11 C 2.498276 1.339867 2.458590 3.650035 4.172570 12 C 1.341395 2.491363 3.776630 4.222966 3.678450 13 H 2.137693 2.778957 4.232071 4.921153 4.591564 14 H 2.135075 3.489670 4.648977 4.876518 4.053464 15 H 3.496014 2.135356 2.721106 4.008021 4.816997 16 H 2.789627 2.136353 3.468010 4.567685 4.873930 17 S 2.759575 3.111703 2.955687 3.068038 2.753730 18 O 2.882523 2.466881 1.943808 2.530412 2.935660 19 O 3.903730 4.408922 4.020808 3.703640 3.150284 6 7 8 9 10 6 C 0.000000 7 H 3.831154 0.000000 8 H 3.402110 2.516466 0.000000 9 H 2.157078 4.299209 2.492578 0.000000 10 H 1.091708 4.914470 4.303331 2.485191 0.000000 11 C 3.768194 2.692836 4.503249 5.250196 4.666430 12 C 2.460190 4.662456 5.301969 4.538079 2.670703 13 H 3.465622 4.955539 5.986149 5.512988 3.749682 14 H 2.730779 5.602282 5.935750 4.726326 2.486988 15 H 4.638141 2.512340 4.671821 5.873388 5.607493 16 H 4.228377 3.771536 5.479518 5.933958 4.961358 17 S 2.304742 3.641665 3.842386 3.413365 2.784103 18 O 2.871268 2.319077 3.216852 3.790280 3.722903 19 O 2.980521 4.684776 4.230357 3.363768 3.108800 11 12 13 14 15 11 C 0.000000 12 C 2.976648 0.000000 13 H 2.746910 1.079301 0.000000 14 H 4.055208 1.079285 1.799093 0.000000 15 H 1.080831 4.056845 3.775278 5.135682 0.000000 16 H 1.081174 2.750105 2.149294 3.775100 1.803253 17 S 4.223253 3.650386 4.411197 4.030618 4.861871 18 O 3.416950 3.973230 4.515144 4.670453 3.790566 19 O 5.598906 4.747414 5.623206 4.891245 6.218289 16 17 18 19 16 H 0.000000 17 S 4.820593 0.000000 18 O 4.231183 1.471473 0.000000 19 O 6.211071 1.429675 2.614471 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 -1.051993 0.913792 0.359529 2 6 0 -1.560119 -0.376574 -0.179743 3 6 0 -0.679756 -1.554067 0.053122 4 6 0 0.121475 -1.598439 1.186282 5 6 0 0.571822 -0.375347 1.729628 6 6 0 0.205037 0.822075 1.131166 7 1 0 -0.884638 -2.453560 -0.530329 8 1 0 0.515186 -2.538729 1.559130 9 1 0 1.305861 -0.387073 2.537984 10 1 0 0.622693 1.762783 1.495114 11 6 0 -2.730920 -0.514308 -0.816531 12 6 0 -1.676766 2.086515 0.175895 13 1 0 -2.597985 2.193809 -0.376132 14 1 0 -1.315413 3.021458 0.576097 15 1 0 -3.087375 -1.455327 -1.211016 16 1 0 -3.417843 0.303114 -0.986520 17 16 0 1.398194 0.371981 -0.788633 18 8 0 0.652403 -0.838384 -1.168164 19 8 0 2.759564 0.485876 -0.367123 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5590778 0.9421314 0.8589135 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 347.7621921704 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DISFAVOURED_DA_Endo_TS_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000628 -0.000487 -0.000288 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644067097539E-02 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016533 0.000003540 -0.000013840 2 6 0.000014228 -0.000006933 0.000013603 3 6 -0.000013692 -0.000000658 -0.000004675 4 6 -0.000006030 0.000011596 0.000006384 5 6 0.000003681 -0.000059269 0.000030566 6 6 0.000022334 0.000042754 -0.000006767 7 1 0.000006444 0.000008919 -0.000002687 8 1 0.000004368 -0.000000767 -0.000002433 9 1 0.000001072 -0.000001701 0.000000584 10 1 -0.000006677 0.000009318 0.000013945 11 6 0.000000395 0.000000883 -0.000002529 12 6 0.000001704 -0.000002593 -0.000000675 13 1 -0.000000266 0.000000116 -0.000000477 14 1 0.000000132 0.000000534 0.000000051 15 1 -0.000000065 -0.000000059 -0.000000203 16 1 -0.000000019 -0.000000066 -0.000000269 17 16 0.000000057 0.000018915 -0.000061698 18 8 -0.000004923 -0.000024883 0.000006333 19 8 -0.000006209 0.000000355 0.000024788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061698 RMS 0.000015767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053195 RMS 0.000015042 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06033 0.00190 0.00864 0.01075 0.01316 Eigenvalues --- 0.01699 0.01839 0.01937 0.01966 0.02089 Eigenvalues --- 0.02432 0.02863 0.04176 0.04415 0.04582 Eigenvalues --- 0.04880 0.06857 0.07838 0.08526 0.08540 Eigenvalues --- 0.08648 0.10175 0.10485 0.10686 0.10801 Eigenvalues --- 0.10937 0.13846 0.14135 0.14841 0.15608 Eigenvalues --- 0.17901 0.19217 0.25991 0.26309 0.26850 Eigenvalues --- 0.26935 0.27225 0.27920 0.27944 0.28097 Eigenvalues --- 0.29522 0.36917 0.37846 0.39023 0.45764 Eigenvalues --- 0.49693 0.56868 0.60048 0.72074 0.75591 Eigenvalues --- 0.77054 Eigenvectors required to have negative eigenvalues: R8 D36 D5 R18 D23 1 -0.77563 0.19685 -0.18905 0.18567 -0.17547 D13 D38 D7 D24 R9 1 0.16727 0.16495 -0.15666 -0.14475 -0.14386 RFO step: Lambda0=2.933746579D-10 Lambda=-1.47507793D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00032490 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81185 0.00001 0.00000 0.00000 0.00000 2.81185 R2 2.79268 0.00003 0.00000 0.00002 0.00002 2.79270 R3 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R4 2.81293 -0.00001 0.00000 -0.00002 -0.00002 2.81291 R5 2.53198 0.00000 0.00000 0.00001 0.00001 2.53199 R6 2.62393 0.00001 0.00000 -0.00001 -0.00001 2.62391 R7 2.06273 -0.00001 0.00000 -0.00002 -0.00002 2.06271 R8 3.67326 0.00001 0.00000 -0.00020 -0.00020 3.67307 R9 2.66846 -0.00001 0.00000 0.00000 0.00000 2.66846 R10 2.05117 0.00000 0.00000 0.00001 0.00001 2.05119 R11 2.62292 0.00005 0.00000 0.00004 0.00004 2.62296 R12 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R13 2.06303 0.00001 0.00000 0.00001 0.00001 2.06303 R14 2.04247 0.00000 0.00000 0.00000 0.00000 2.04248 R15 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R16 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R17 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R18 2.78068 0.00000 0.00000 0.00000 0.00000 2.78068 R19 2.70169 0.00000 0.00000 0.00000 0.00000 2.70169 A1 2.01074 0.00001 0.00000 0.00000 0.00000 2.01073 A2 2.15255 0.00000 0.00000 -0.00001 -0.00001 2.15254 A3 2.11989 0.00000 0.00000 0.00001 0.00001 2.11991 A4 2.01233 0.00001 0.00000 0.00004 0.00004 2.01237 A5 2.16493 0.00000 0.00000 -0.00002 -0.00002 2.16491 A6 2.10579 0.00000 0.00000 -0.00002 -0.00002 2.10577 A7 2.08774 -0.00001 0.00000 -0.00007 -0.00007 2.08767 A8 2.04567 0.00002 0.00000 0.00004 0.00004 2.04571 A9 1.58658 -0.00001 0.00000 0.00017 0.00017 1.58675 A10 2.11553 -0.00001 0.00000 0.00005 0.00005 2.11558 A11 1.70020 0.00004 0.00000 0.00012 0.00012 1.70032 A12 1.66715 -0.00003 0.00000 -0.00035 -0.00035 1.66680 A13 2.06050 0.00002 0.00000 0.00003 0.00003 2.06053 A14 2.11451 -0.00001 0.00000 -0.00002 -0.00002 2.11449 A15 2.09726 -0.00001 0.00000 -0.00003 -0.00003 2.09724 A16 2.09100 -0.00001 0.00000 0.00002 0.00002 2.09101 A17 2.08281 0.00000 0.00000 -0.00001 -0.00001 2.08279 A18 2.10144 0.00001 0.00000 -0.00001 -0.00001 2.10143 A19 2.09838 -0.00002 0.00000 -0.00002 -0.00002 2.09837 A20 2.03309 0.00001 0.00000 0.00001 0.00001 2.03310 A21 2.09271 0.00001 0.00000 0.00001 0.00001 2.09272 A22 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A23 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A24 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A25 2.15853 0.00000 0.00000 0.00001 0.00001 2.15853 A26 2.15392 0.00000 0.00000 -0.00001 -0.00001 2.15391 A27 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A28 2.24489 0.00001 0.00000 0.00002 0.00002 2.24491 A29 2.08076 0.00003 0.00000 0.00005 0.00005 2.08081 D1 -0.07290 -0.00001 0.00000 -0.00023 -0.00023 -0.07314 D2 3.05072 -0.00001 0.00000 -0.00021 -0.00021 3.05051 D3 3.07381 0.00000 0.00000 -0.00021 -0.00021 3.07360 D4 -0.08576 -0.00001 0.00000 -0.00018 -0.00018 -0.08594 D5 -0.41293 0.00001 0.00000 0.00020 0.00020 -0.41272 D6 3.09113 0.00001 0.00000 0.00022 0.00022 3.09134 D7 2.72365 0.00000 0.00000 0.00018 0.00018 2.72383 D8 -0.05548 0.00000 0.00000 0.00019 0.00019 -0.05529 D9 0.00051 0.00000 0.00000 -0.00003 -0.00003 0.00047 D10 3.12881 0.00000 0.00000 -0.00003 -0.00003 3.12878 D11 -3.13566 0.00000 0.00000 0.00000 0.00000 -3.13566 D12 -0.00735 0.00000 0.00000 0.00000 0.00000 -0.00735 D13 0.53459 0.00000 0.00000 0.00017 0.00017 0.53476 D14 -2.88167 0.00000 0.00000 0.00025 0.00025 -2.88142 D15 -1.19430 -0.00004 0.00000 -0.00006 -0.00006 -1.19436 D16 -2.58969 0.00001 0.00000 0.00014 0.00014 -2.58955 D17 0.27724 0.00000 0.00000 0.00022 0.00022 0.27746 D18 1.96460 -0.00003 0.00000 -0.00009 -0.00009 1.96452 D19 3.13334 0.00000 0.00000 -0.00002 -0.00002 3.13333 D20 -0.01134 0.00000 0.00000 -0.00004 -0.00004 -0.01139 D21 -0.02714 0.00000 0.00000 0.00002 0.00002 -0.02712 D22 3.11136 0.00000 0.00000 -0.00001 -0.00001 3.11135 D23 -0.51192 0.00000 0.00000 -0.00005 -0.00005 -0.51196 D24 2.78763 0.00000 0.00000 0.00011 0.00011 2.78774 D25 2.91559 0.00000 0.00000 -0.00013 -0.00013 2.91546 D26 -0.06805 0.00000 0.00000 0.00003 0.00003 -0.06802 D27 1.15131 0.00001 0.00000 0.00020 0.00020 1.15151 D28 -1.83233 0.00001 0.00000 0.00036 0.00036 -1.83197 D29 1.19746 -0.00004 0.00000 -0.00077 -0.00077 1.19669 D30 -0.89752 -0.00003 0.00000 -0.00074 -0.00074 -0.89825 D31 -3.03587 -0.00003 0.00000 -0.00073 -0.00073 -3.03660 D32 0.00409 -0.00001 0.00000 0.00001 0.00001 0.00410 D33 -3.00297 -0.00001 0.00000 0.00007 0.00007 -3.00290 D34 2.98935 0.00000 0.00000 -0.00014 -0.00014 2.98921 D35 -0.01771 0.00000 0.00000 -0.00008 -0.00008 -0.01779 D36 0.46930 0.00000 0.00000 -0.00009 -0.00009 0.46922 D37 -3.04710 -0.00001 0.00000 -0.00010 -0.00010 -3.04720 D38 -2.80828 0.00000 0.00000 -0.00014 -0.00014 -2.80843 D39 -0.04150 -0.00001 0.00000 -0.00016 -0.00016 -0.04166 D40 1.85622 -0.00005 0.00000 -0.00060 -0.00060 1.85562 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001352 0.001800 YES RMS Displacement 0.000325 0.001200 YES Predicted change in Energy=-7.360722D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.488 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4778 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3414 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4885 -DE/DX = 0.0 ! ! R5 R(2,11) 1.3399 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3885 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0915 -DE/DX = 0.0 ! ! R8 R(3,18) 1.9438 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4121 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0854 -DE/DX = 0.0 ! ! R11 R(5,6) 1.388 -DE/DX = 0.0 ! ! R12 R(5,9) 1.092 -DE/DX = 0.0 ! ! R13 R(6,10) 1.0917 -DE/DX = 0.0 ! ! R14 R(11,15) 1.0808 -DE/DX = 0.0 ! ! R15 R(11,16) 1.0812 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0793 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0793 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4715 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4297 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.2067 -DE/DX = 0.0 ! ! A2 A(2,1,12) 123.3318 -DE/DX = 0.0 ! ! A3 A(6,1,12) 121.4608 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.298 -DE/DX = 0.0 ! ! A5 A(1,2,11) 124.0413 -DE/DX = 0.0 ! ! A6 A(3,2,11) 120.6527 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.6185 -DE/DX = 0.0 ! ! A8 A(2,3,7) 117.2084 -DE/DX = 0.0 ! ! A9 A(2,3,18) 90.9046 -DE/DX = 0.0 ! ! A10 A(4,3,7) 121.2109 -DE/DX = 0.0 ! ! A11 A(4,3,18) 97.4146 -DE/DX = 0.0 ! ! A12 A(7,3,18) 95.5207 -DE/DX = 0.0 ! ! A13 A(3,4,5) 118.0582 -DE/DX = 0.0 ! ! A14 A(3,4,8) 121.1524 -DE/DX = 0.0 ! ! A15 A(5,4,8) 120.1643 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.8053 -DE/DX = 0.0 ! ! A17 A(4,5,9) 119.3359 -DE/DX = 0.0 ! ! A18 A(6,5,9) 120.4036 -DE/DX = 0.0 ! ! A19 A(1,6,5) 120.2286 -DE/DX = 0.0 ! ! A20 A(1,6,10) 116.4877 -DE/DX = 0.0 ! ! A21 A(5,6,10) 119.9034 -DE/DX = 0.0 ! ! A22 A(2,11,15) 123.4456 -DE/DX = 0.0 ! ! A23 A(2,11,16) 123.517 -DE/DX = 0.0 ! ! A24 A(15,11,16) 113.0373 -DE/DX = 0.0 ! ! A25 A(1,12,13) 123.6744 -DE/DX = 0.0 ! ! A26 A(1,12,14) 123.4103 -DE/DX = 0.0 ! ! A27 A(13,12,14) 112.9114 -DE/DX = 0.0 ! ! A28 A(18,17,19) 128.6228 -DE/DX = 0.0 ! ! A29 A(3,18,17) 119.219 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -4.1771 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) 174.7932 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 176.1161 -DE/DX = 0.0 ! ! D4 D(12,1,2,11) -4.9137 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -23.6591 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 177.1085 -DE/DX = 0.0 ! ! D7 D(12,1,6,5) 156.0538 -DE/DX = 0.0 ! ! D8 D(12,1,6,10) -3.1787 -DE/DX = 0.0 ! ! D9 D(2,1,12,13) 0.029 -DE/DX = 0.0 ! ! D10 D(2,1,12,14) 179.2678 -DE/DX = 0.0 ! ! D11 D(6,1,12,13) -179.66 -DE/DX = 0.0 ! ! D12 D(6,1,12,14) -0.4212 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 30.6299 -DE/DX = 0.0 ! ! D14 D(1,2,3,7) -165.1073 -DE/DX = 0.0 ! ! D15 D(1,2,3,18) -68.4283 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -148.3782 -DE/DX = 0.0 ! ! D17 D(11,2,3,7) 15.8846 -DE/DX = 0.0 ! ! D18 D(11,2,3,18) 112.5635 -DE/DX = 0.0 ! ! D19 D(1,2,11,15) 179.5274 -DE/DX = 0.0 ! ! D20 D(1,2,11,16) -0.6498 -DE/DX = 0.0 ! ! D21 D(3,2,11,15) -1.5548 -DE/DX = 0.0 ! ! D22 D(3,2,11,16) 178.268 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -29.3306 -DE/DX = 0.0 ! ! D24 D(2,3,4,8) 159.7194 -DE/DX = 0.0 ! ! D25 D(7,3,4,5) 167.0511 -DE/DX = 0.0 ! ! D26 D(7,3,4,8) -3.8989 -DE/DX = 0.0 ! ! D27 D(18,3,4,5) 65.9651 -DE/DX = 0.0 ! ! D28 D(18,3,4,8) -104.9849 -DE/DX = 0.0 ! ! D29 D(2,3,18,17) 68.6096 -DE/DX = 0.0 ! ! D30 D(4,3,18,17) -51.4239 -DE/DX = 0.0 ! ! D31 D(7,3,18,17) -173.9424 -DE/DX = 0.0 ! ! D32 D(3,4,5,6) 0.2342 -DE/DX = 0.0 ! ! D33 D(3,4,5,9) -172.0573 -DE/DX = 0.0 ! ! D34 D(8,4,5,6) 171.2771 -DE/DX = 0.0 ! ! D35 D(8,4,5,9) -1.0145 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) 26.889 -DE/DX = 0.0 ! ! D37 D(4,5,6,10) -174.5861 -DE/DX = 0.0 ! ! D38 D(9,5,6,1) -160.9028 -DE/DX = 0.0 ! ! D39 D(9,5,6,10) -2.378 -DE/DX = 0.0 ! ! D40 D(19,17,18,3) 106.3533 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.046879 0.914691 0.365166 2 6 0 -1.555313 -0.360657 -0.208448 3 6 0 -0.687839 -1.549379 0.015564 4 6 0 0.093582 -1.622603 1.160995 5 6 0 0.543677 -0.414145 1.736353 6 6 0 0.196081 0.797806 1.155957 7 1 0 -0.889419 -2.435421 -0.589229 8 1 0 0.473864 -2.573185 1.521478 9 1 0 1.263704 -0.447721 2.556611 10 1 0 0.614452 1.727780 1.545751 11 6 0 -2.716067 -0.476534 -0.867590 12 6 0 -1.659683 2.095673 0.194595 13 1 0 -2.570522 2.221132 -0.370669 14 1 0 -1.298267 3.019598 0.619561 15 1 0 -3.072728 -1.406686 -1.286881 16 1 0 -3.393887 0.349439 -1.032712 17 16 0 1.418450 0.376865 -0.752041 18 8 0 0.670260 -0.819841 -1.168382 19 8 0 2.773237 0.471724 -0.305359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487968 0.000000 3 C 2.514513 1.488541 0.000000 4 C 2.893416 2.487315 1.388522 0.000000 5 C 2.485121 2.861970 2.401354 1.412088 0.000000 6 C 1.477823 2.504200 2.755193 2.422584 1.387987 7 H 3.486964 2.212025 1.091549 2.165698 3.398184 8 H 3.976807 3.464893 2.159979 1.085435 2.170829 9 H 3.463725 3.949682 3.388081 2.167320 1.091966 10 H 2.194291 3.485206 3.844113 3.412391 2.151554 11 C 2.498276 1.339867 2.458590 3.650035 4.172570 12 C 1.341395 2.491363 3.776630 4.222966 3.678450 13 H 2.137693 2.778957 4.232071 4.921153 4.591564 14 H 2.135075 3.489670 4.648977 4.876518 4.053464 15 H 3.496014 2.135356 2.721106 4.008021 4.816997 16 H 2.789627 2.136353 3.468010 4.567685 4.873930 17 S 2.759575 3.111703 2.955687 3.068038 2.753730 18 O 2.882523 2.466881 1.943808 2.530412 2.935660 19 O 3.903730 4.408922 4.020808 3.703640 3.150284 6 7 8 9 10 6 C 0.000000 7 H 3.831154 0.000000 8 H 3.402110 2.516466 0.000000 9 H 2.157078 4.299209 2.492578 0.000000 10 H 1.091708 4.914470 4.303331 2.485191 0.000000 11 C 3.768194 2.692836 4.503249 5.250196 4.666430 12 C 2.460190 4.662456 5.301969 4.538079 2.670703 13 H 3.465622 4.955539 5.986149 5.512988 3.749682 14 H 2.730779 5.602282 5.935750 4.726326 2.486988 15 H 4.638141 2.512340 4.671821 5.873388 5.607493 16 H 4.228377 3.771536 5.479518 5.933958 4.961358 17 S 2.304742 3.641665 3.842386 3.413365 2.784103 18 O 2.871268 2.319077 3.216852 3.790280 3.722903 19 O 2.980521 4.684776 4.230357 3.363768 3.108800 11 12 13 14 15 11 C 0.000000 12 C 2.976648 0.000000 13 H 2.746910 1.079301 0.000000 14 H 4.055208 1.079285 1.799093 0.000000 15 H 1.080831 4.056845 3.775278 5.135682 0.000000 16 H 1.081174 2.750105 2.149294 3.775100 1.803253 17 S 4.223253 3.650386 4.411197 4.030618 4.861871 18 O 3.416950 3.973230 4.515144 4.670453 3.790566 19 O 5.598906 4.747414 5.623206 4.891245 6.218289 16 17 18 19 16 H 0.000000 17 S 4.820593 0.000000 18 O 4.231183 1.471473 0.000000 19 O 6.211071 1.429675 2.614471 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 -1.051993 0.913792 0.359529 2 6 0 -1.560119 -0.376574 -0.179743 3 6 0 -0.679756 -1.554067 0.053122 4 6 0 0.121475 -1.598439 1.186282 5 6 0 0.571822 -0.375347 1.729628 6 6 0 0.205037 0.822075 1.131166 7 1 0 -0.884638 -2.453560 -0.530329 8 1 0 0.515186 -2.538729 1.559130 9 1 0 1.305861 -0.387073 2.537984 10 1 0 0.622693 1.762783 1.495114 11 6 0 -2.730920 -0.514308 -0.816531 12 6 0 -1.676766 2.086515 0.175895 13 1 0 -2.597985 2.193809 -0.376132 14 1 0 -1.315413 3.021458 0.576097 15 1 0 -3.087375 -1.455327 -1.211016 16 1 0 -3.417843 0.303114 -0.986520 17 16 0 1.398194 0.371981 -0.788633 18 8 0 0.652403 -0.838384 -1.168164 19 8 0 2.759564 0.485876 -0.367123 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5590778 0.9421314 0.8589135 ********************************************************************** 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 -- -1.17074 -1.10938 -1.07009 -1.01844 -0.99500 Alpha occ. eigenvalues -- -0.90241 -0.85086 -0.77492 -0.74983 -0.71957 Alpha occ. eigenvalues -- -0.63636 -0.61213 -0.60350 -0.58617 -0.54763 Alpha occ. eigenvalues -- -0.54387 -0.52823 -0.52118 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42662 Alpha occ. eigenvalues -- -0.40590 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01501 0.01498 0.02435 0.04755 Alpha virt. eigenvalues -- 0.07911 0.09707 0.13078 0.13465 0.14824 Alpha virt. eigenvalues -- 0.16323 0.16933 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20749 0.20904 0.21113 0.21596 0.21939 Alpha virt. eigenvalues -- 0.22191 0.22622 0.23367 0.26998 0.28011 Alpha virt. eigenvalues -- 0.28580 0.29140 0.32247 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.900575 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.008028 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.877187 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.353724 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.996984 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.349584 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 H 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 C 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 0.854870 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.827422 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853426 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.828601 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.327612 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.400735 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.838100 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838678 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841804 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839670 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.810140 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.624158 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 H 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.628701 Mulliken charges: 1 1 C 0.099425 2 C -0.008028 3 C 0.122813 4 C -0.353724 5 C 0.003016 6 C -0.349584 7 H 0.145130 8 H 0.172578 9 H 0.146574 10 H 0.171399 11 C -0.327612 12 C -0.400735 13 H 0.161900 14 H 0.161322 15 H 0.158196 16 H 0.160330 17 S 1.189860 18 O -0.624158 19 O -0.628701 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.099425 2 C -0.008028 3 C 0.267943 4 C -0.181145 5 C 0.149589 6 C -0.178185 11 C -0.009086 12 C -0.077513 17 S 1.189860 18 O -0.624158 19 O -0.628701 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4730 Y= 0.3404 Z= 0.0837 Tot= 2.4977 N-N= 3.477621921704D+02 E-N=-6.237517462474D+02 KE=-3.449015852422D+01 1|1| IMPERIAL COLLEGE-CHWS-262|FTS|RPM6|ZDO|C8H8O2S1|SR2815|22-Feb-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-1.0468789015,0.9146909136,0.3 65166194|C,-1.5553130437,-0.3606567994,-0.2084478138|C,-0.68783901,-1. 5493793179,0.0155642126|C,0.0935818833,-1.6226032076,1.1609951926|C,0. 5436768176,-0.4141453235,1.7363530241|C,0.1960806469,0.7978058809,1.15 59574138|H,-0.8894193997,-2.4354213276,-0.5892286472|H,0.4738639414,-2 .5731851725,1.5214776988|H,1.2637044861,-0.4477209261,2.5566106134|H,0 .6144518365,1.727780426,1.545750566|C,-2.7160666647,-0.4765336706,-0.8 675900478|C,-1.6596826693,2.0956727396,0.1945951439|H,-2.5705215943,2. 2211324014,-0.3706692484|H,-1.2982669302,3.0195979038,0.6195614818|H,- 3.0727281106,-1.4066864621,-1.2868805142|H,-3.3938868507,0.3494393982, -1.0327123134|S,1.4184498845,0.3768650927,-0.7520410338|O,0.6702600396 ,-0.8198408289,-1.1683821593|O,2.7732366388,0.4717242801,-0.3053587631 ||Version=EM64W-G09RevD.01|State=1-A|HF=0.0064407|RMSD=5.750e-009|RMSF =1.577e-005|Dipole=-0.9723586,0.1408129,0.0191624|PG=C01 [X(C8H8O2S1)] ||@ REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION. Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 13:07:08 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DISFAVOURED_DA_Endo_TS_OptFreq_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.0468789015,0.9146909136,0.365166194 C,0,-1.5553130437,-0.3606567994,-0.2084478138 C,0,-0.68783901,-1.5493793179,0.0155642126 C,0,0.0935818833,-1.6226032076,1.1609951926 C,0,0.5436768176,-0.4141453235,1.7363530241 C,0,0.1960806469,0.7978058809,1.1559574138 H,0,-0.8894193997,-2.4354213276,-0.5892286472 H,0,0.4738639414,-2.5731851725,1.5214776988 H,0,1.2637044861,-0.4477209261,2.5566106134 H,0,0.6144518365,1.727780426,1.545750566 C,0,-2.7160666647,-0.4765336706,-0.8675900478 C,0,-1.6596826693,2.0956727396,0.1945951439 H,0,-2.5705215943,2.2211324014,-0.3706692484 H,0,-1.2982669302,3.0195979038,0.6195614818 H,0,-3.0727281106,-1.4066864621,-1.2868805142 H,0,-3.3938868507,0.3494393982,-1.0327123134 S,0,1.4184498845,0.3768650927,-0.7520410338 O,0,0.6702600396,-0.8198408289,-1.1683821593 O,0,2.7732366388,0.4717242801,-0.3053587631 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.488 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4778 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.3414 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4885 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.3399 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3885 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0915 calculate D2E/DX2 analytically ! ! R8 R(3,18) 1.9438 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4121 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.0854 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.388 calculate D2E/DX2 analytically ! ! R12 R(5,9) 1.092 calculate D2E/DX2 analytically ! ! R13 R(6,10) 1.0917 calculate D2E/DX2 analytically ! ! R14 R(11,15) 1.0808 calculate D2E/DX2 analytically ! ! R15 R(11,16) 1.0812 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0793 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0793 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4715 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4297 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 115.2067 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 123.3318 calculate D2E/DX2 analytically ! ! A3 A(6,1,12) 121.4608 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 115.298 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 124.0413 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 120.6527 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.6185 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 117.2084 calculate D2E/DX2 analytically ! ! A9 A(2,3,18) 90.9046 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 121.2109 calculate D2E/DX2 analytically ! ! A11 A(4,3,18) 97.4146 calculate D2E/DX2 analytically ! ! A12 A(7,3,18) 95.5207 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 118.0582 calculate D2E/DX2 analytically ! ! A14 A(3,4,8) 121.1524 calculate D2E/DX2 analytically ! ! A15 A(5,4,8) 120.1643 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.8053 calculate D2E/DX2 analytically ! ! A17 A(4,5,9) 119.3359 calculate D2E/DX2 analytically ! ! A18 A(6,5,9) 120.4036 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 120.2286 calculate D2E/DX2 analytically ! ! A20 A(1,6,10) 116.4877 calculate D2E/DX2 analytically ! ! A21 A(5,6,10) 119.9034 calculate D2E/DX2 analytically ! ! A22 A(2,11,15) 123.4456 calculate D2E/DX2 analytically ! ! A23 A(2,11,16) 123.517 calculate D2E/DX2 analytically ! ! A24 A(15,11,16) 113.0373 calculate D2E/DX2 analytically ! ! A25 A(1,12,13) 123.6744 calculate D2E/DX2 analytically ! ! A26 A(1,12,14) 123.4103 calculate D2E/DX2 analytically ! ! A27 A(13,12,14) 112.9114 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 128.6228 calculate D2E/DX2 analytically ! ! A29 A(3,18,17) 119.219 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -4.1771 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) 174.7932 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) 176.1161 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,11) -4.9137 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -23.6591 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 177.1085 calculate D2E/DX2 analytically ! ! D7 D(12,1,6,5) 156.0538 calculate D2E/DX2 analytically ! ! D8 D(12,1,6,10) -3.1787 calculate D2E/DX2 analytically ! ! D9 D(2,1,12,13) 0.029 calculate D2E/DX2 analytically ! ! D10 D(2,1,12,14) 179.2678 calculate D2E/DX2 analytically ! ! D11 D(6,1,12,13) -179.66 calculate D2E/DX2 analytically ! ! D12 D(6,1,12,14) -0.4212 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 30.6299 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,7) -165.1073 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,18) -68.4283 calculate D2E/DX2 analytically ! ! D16 D(11,2,3,4) -148.3782 calculate D2E/DX2 analytically ! ! D17 D(11,2,3,7) 15.8846 calculate D2E/DX2 analytically ! ! D18 D(11,2,3,18) 112.5635 calculate D2E/DX2 analytically ! ! D19 D(1,2,11,15) 179.5274 calculate D2E/DX2 analytically ! ! D20 D(1,2,11,16) -0.6498 calculate D2E/DX2 analytically ! ! D21 D(3,2,11,15) -1.5548 calculate D2E/DX2 analytically ! ! D22 D(3,2,11,16) 178.268 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) -29.3306 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,8) 159.7194 calculate D2E/DX2 analytically ! ! D25 D(7,3,4,5) 167.0511 calculate D2E/DX2 analytically ! ! D26 D(7,3,4,8) -3.8989 calculate D2E/DX2 analytically ! ! D27 D(18,3,4,5) 65.9651 calculate D2E/DX2 analytically ! ! D28 D(18,3,4,8) -104.9849 calculate D2E/DX2 analytically ! ! D29 D(2,3,18,17) 68.6096 calculate D2E/DX2 analytically ! ! D30 D(4,3,18,17) -51.4239 calculate D2E/DX2 analytically ! ! D31 D(7,3,18,17) -173.9424 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,6) 0.2342 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,9) -172.0573 calculate D2E/DX2 analytically ! ! D34 D(8,4,5,6) 171.2771 calculate D2E/DX2 analytically ! ! D35 D(8,4,5,9) -1.0145 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,1) 26.889 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,10) -174.5861 calculate D2E/DX2 analytically ! ! D38 D(9,5,6,1) -160.9028 calculate D2E/DX2 analytically ! ! D39 D(9,5,6,10) -2.378 calculate D2E/DX2 analytically ! ! D40 D(19,17,18,3) 106.3533 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 -1.046879 0.914691 0.365166 2 6 0 -1.555313 -0.360657 -0.208448 3 6 0 -0.687839 -1.549379 0.015564 4 6 0 0.093582 -1.622603 1.160995 5 6 0 0.543677 -0.414145 1.736353 6 6 0 0.196081 0.797806 1.155957 7 1 0 -0.889419 -2.435421 -0.589229 8 1 0 0.473864 -2.573185 1.521478 9 1 0 1.263704 -0.447721 2.556611 10 1 0 0.614452 1.727780 1.545751 11 6 0 -2.716067 -0.476534 -0.867590 12 6 0 -1.659683 2.095673 0.194595 13 1 0 -2.570522 2.221132 -0.370669 14 1 0 -1.298267 3.019598 0.619561 15 1 0 -3.072728 -1.406686 -1.286881 16 1 0 -3.393887 0.349439 -1.032712 17 16 0 1.418450 0.376865 -0.752041 18 8 0 0.670260 -0.819841 -1.168382 19 8 0 2.773237 0.471724 -0.305359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487968 0.000000 3 C 2.514513 1.488541 0.000000 4 C 2.893416 2.487315 1.388522 0.000000 5 C 2.485121 2.861970 2.401354 1.412088 0.000000 6 C 1.477823 2.504200 2.755193 2.422584 1.387987 7 H 3.486964 2.212025 1.091549 2.165698 3.398184 8 H 3.976807 3.464893 2.159979 1.085435 2.170829 9 H 3.463725 3.949682 3.388081 2.167320 1.091966 10 H 2.194291 3.485206 3.844113 3.412391 2.151554 11 C 2.498276 1.339867 2.458590 3.650035 4.172570 12 C 1.341395 2.491363 3.776630 4.222966 3.678450 13 H 2.137693 2.778957 4.232071 4.921153 4.591564 14 H 2.135075 3.489670 4.648977 4.876518 4.053464 15 H 3.496014 2.135356 2.721106 4.008021 4.816997 16 H 2.789627 2.136353 3.468010 4.567685 4.873930 17 S 2.759575 3.111703 2.955687 3.068038 2.753730 18 O 2.882523 2.466881 1.943808 2.530412 2.935660 19 O 3.903730 4.408922 4.020808 3.703640 3.150284 6 7 8 9 10 6 C 0.000000 7 H 3.831154 0.000000 8 H 3.402110 2.516466 0.000000 9 H 2.157078 4.299209 2.492578 0.000000 10 H 1.091708 4.914470 4.303331 2.485191 0.000000 11 C 3.768194 2.692836 4.503249 5.250196 4.666430 12 C 2.460190 4.662456 5.301969 4.538079 2.670703 13 H 3.465622 4.955539 5.986149 5.512988 3.749682 14 H 2.730779 5.602282 5.935750 4.726326 2.486988 15 H 4.638141 2.512340 4.671821 5.873388 5.607493 16 H 4.228377 3.771536 5.479518 5.933958 4.961358 17 S 2.304742 3.641665 3.842386 3.413365 2.784103 18 O 2.871268 2.319077 3.216852 3.790280 3.722903 19 O 2.980521 4.684776 4.230357 3.363768 3.108800 11 12 13 14 15 11 C 0.000000 12 C 2.976648 0.000000 13 H 2.746910 1.079301 0.000000 14 H 4.055208 1.079285 1.799093 0.000000 15 H 1.080831 4.056845 3.775278 5.135682 0.000000 16 H 1.081174 2.750105 2.149294 3.775100 1.803253 17 S 4.223253 3.650386 4.411197 4.030618 4.861871 18 O 3.416950 3.973230 4.515144 4.670453 3.790566 19 O 5.598906 4.747414 5.623206 4.891245 6.218289 16 17 18 19 16 H 0.000000 17 S 4.820593 0.000000 18 O 4.231183 1.471473 0.000000 19 O 6.211071 1.429675 2.614471 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 -1.051993 0.913792 0.359529 2 6 0 -1.560119 -0.376574 -0.179743 3 6 0 -0.679756 -1.554067 0.053122 4 6 0 0.121475 -1.598439 1.186282 5 6 0 0.571822 -0.375347 1.729628 6 6 0 0.205037 0.822075 1.131166 7 1 0 -0.884638 -2.453560 -0.530329 8 1 0 0.515186 -2.538729 1.559130 9 1 0 1.305861 -0.387073 2.537984 10 1 0 0.622693 1.762783 1.495114 11 6 0 -2.730920 -0.514308 -0.816531 12 6 0 -1.676766 2.086515 0.175895 13 1 0 -2.597985 2.193809 -0.376132 14 1 0 -1.315413 3.021458 0.576097 15 1 0 -3.087375 -1.455327 -1.211016 16 1 0 -3.417843 0.303114 -0.986520 17 16 0 1.398194 0.371981 -0.788633 18 8 0 0.652403 -0.838384 -1.168164 19 8 0 2.759564 0.485876 -0.367123 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5590778 0.9421314 0.8589135 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 347.7621921704 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DISFAVOURED_DA_Endo_TS_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644067097494E-02 A.U. after 2 cycles NFock= 1 Conv=0.72D-09 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to 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=2.70D-01 Max=4.56D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.24D-02 Max=8.90D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.67D-02 Max=2.38D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.87D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.76D-03 Max=2.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.96D-04 Max=5.53D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.90D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.62D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.14D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=2.67D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=7.35D-07 Max=6.90D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.51D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.74D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.52D-09 Max=3.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.64 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 -- -1.17074 -1.10938 -1.07009 -1.01844 -0.99500 Alpha occ. eigenvalues -- -0.90241 -0.85086 -0.77492 -0.74983 -0.71957 Alpha occ. eigenvalues -- -0.63636 -0.61213 -0.60350 -0.58617 -0.54763 Alpha occ. eigenvalues -- -0.54387 -0.52823 -0.52118 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42662 Alpha occ. eigenvalues -- -0.40590 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01501 0.01498 0.02435 0.04755 Alpha virt. eigenvalues -- 0.07911 0.09707 0.13078 0.13465 0.14824 Alpha virt. eigenvalues -- 0.16323 0.16933 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20749 0.20904 0.21113 0.21596 0.21939 Alpha virt. eigenvalues -- 0.22191 0.22622 0.23367 0.26998 0.28011 Alpha virt. eigenvalues -- 0.28580 0.29140 0.32247 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.900575 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.008028 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.877187 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.353724 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.996984 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.349584 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 H 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 C 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 0.854870 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.827422 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853426 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.828601 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.327612 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.400735 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.838100 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838678 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841804 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839670 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.810140 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.624158 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 H 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.628701 Mulliken charges: 1 1 C 0.099425 2 C -0.008028 3 C 0.122813 4 C -0.353724 5 C 0.003016 6 C -0.349584 7 H 0.145130 8 H 0.172578 9 H 0.146574 10 H 0.171399 11 C -0.327612 12 C -0.400735 13 H 0.161900 14 H 0.161322 15 H 0.158196 16 H 0.160330 17 S 1.189860 18 O -0.624158 19 O -0.628701 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.099425 2 C -0.008028 3 C 0.267943 4 C -0.181145 5 C 0.149589 6 C -0.178185 11 C -0.009086 12 C -0.077513 17 S 1.189860 18 O -0.624158 19 O -0.628701 APT charges: 1 1 C 0.219058 2 C -0.023462 3 C 0.338928 4 C -0.744352 5 C 0.309237 6 C -0.612109 7 H 0.145202 8 H 0.217035 9 H 0.163271 10 H 0.185955 11 C -0.397983 12 C -0.519231 13 H 0.170387 14 H 0.218231 15 H 0.215841 16 H 0.166719 17 S 1.275769 18 O -0.566424 19 O -0.762098 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.219058 2 C -0.023462 3 C 0.484130 4 C -0.527317 5 C 0.472507 6 C -0.426154 11 C -0.015424 12 C -0.130612 17 S 1.275769 18 O -0.566424 19 O -0.762098 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4730 Y= 0.3404 Z= 0.0837 Tot= 2.4977 N-N= 3.477621921704D+02 E-N=-6.237517462486D+02 KE=-3.449015852637D+01 Exact polarizability: 120.756 11.412 119.320 18.426 3.484 76.838 Approx polarizability: 95.266 15.574 98.081 20.913 3.370 65.966 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 --- -453.4728 -2.4528 -1.6406 -0.6237 0.1849 0.2216 Low frequencies --- 0.4828 57.3821 91.8835 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.2326839 41.3912580 34.3958293 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 -- -453.4728 57.3821 91.8835 Red. masses -- 9.1956 3.7856 7.4141 Frc consts -- 1.1141 0.0073 0.0369 IR Inten -- 35.5150 0.1065 6.8370 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.02 0.02 -0.01 -0.06 0.10 -0.02 0.01 2 6 -0.01 -0.03 0.04 -0.04 -0.03 0.04 0.04 0.01 -0.01 3 6 -0.35 -0.17 0.37 0.02 -0.01 -0.08 -0.03 -0.05 0.01 4 6 -0.07 -0.05 -0.04 0.02 -0.04 -0.08 -0.10 -0.11 0.06 5 6 0.00 0.08 0.01 -0.03 -0.06 -0.01 -0.06 -0.15 0.10 6 6 -0.20 0.01 0.32 -0.04 -0.04 0.03 0.03 -0.11 0.11 7 1 -0.28 -0.10 0.24 0.05 0.03 -0.14 -0.07 -0.03 0.00 8 1 0.24 0.03 -0.12 0.06 -0.05 -0.14 -0.18 -0.14 0.07 9 1 0.19 -0.05 -0.16 -0.06 -0.08 0.02 -0.10 -0.20 0.13 10 1 -0.11 0.04 0.14 -0.07 -0.05 0.09 0.06 -0.15 0.15 11 6 0.00 0.02 -0.02 -0.16 -0.07 0.27 0.06 0.09 -0.06 12 6 0.01 -0.01 -0.02 0.14 0.02 -0.25 0.25 0.04 -0.13 13 1 0.05 0.00 -0.08 0.20 0.03 -0.35 0.33 0.12 -0.24 14 1 -0.01 -0.01 0.01 0.18 0.04 -0.32 0.32 0.02 -0.13 15 1 -0.04 0.02 0.03 -0.21 -0.08 0.34 0.01 0.12 -0.08 16 1 0.08 0.05 -0.14 -0.22 -0.09 0.40 0.11 0.13 -0.07 17 16 0.09 -0.04 -0.11 0.02 0.05 0.04 -0.11 -0.01 0.00 18 8 0.27 0.16 -0.27 0.00 0.09 -0.04 0.06 -0.16 0.13 19 8 0.02 0.04 -0.02 0.01 -0.01 0.08 -0.09 0.41 -0.20 4 5 6 A A A Frequencies -- 145.7841 175.7884 223.0767 Red. masses -- 6.3130 10.7327 5.6752 Frc consts -- 0.0791 0.1954 0.1664 IR Inten -- 4.2280 6.3213 16.4608 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.05 0.06 0.03 0.00 -0.04 0.09 0.09 2 6 0.06 -0.04 0.05 0.04 0.02 0.03 0.10 0.08 -0.03 3 6 0.06 -0.04 0.10 0.00 -0.01 0.04 0.20 0.11 -0.16 4 6 0.13 -0.02 0.05 0.14 0.01 -0.06 0.12 0.06 -0.10 5 6 0.07 -0.01 0.09 0.20 0.02 -0.14 -0.10 0.05 0.13 6 6 -0.01 -0.01 0.14 0.11 0.02 -0.10 -0.19 0.08 0.29 7 1 0.06 -0.05 0.13 -0.10 -0.03 0.11 0.21 0.13 -0.20 8 1 0.19 -0.01 0.01 0.19 0.02 -0.09 0.21 0.07 -0.20 9 1 0.08 0.00 0.08 0.33 0.04 -0.25 -0.19 0.02 0.21 10 1 -0.07 -0.01 0.19 0.16 0.02 -0.15 -0.23 0.07 0.35 11 6 0.19 -0.03 -0.18 0.05 0.07 0.01 0.06 0.01 0.06 12 6 0.15 -0.01 -0.17 0.10 0.05 0.01 -0.05 0.07 0.00 13 1 0.23 -0.01 -0.30 0.08 0.08 0.06 0.06 0.05 -0.19 14 1 0.16 0.01 -0.23 0.16 0.04 -0.02 -0.18 0.07 0.11 15 1 0.26 -0.03 -0.25 0.00 0.08 0.02 0.14 0.01 -0.01 16 1 0.24 -0.02 -0.33 0.09 0.10 -0.01 -0.06 -0.06 0.22 17 16 -0.14 0.10 0.02 -0.13 -0.07 -0.12 -0.04 -0.11 -0.05 18 8 -0.23 0.17 -0.06 0.03 -0.16 -0.14 0.06 -0.16 -0.08 19 8 -0.09 -0.22 -0.04 -0.34 0.12 0.55 -0.06 -0.06 -0.05 7 8 9 A A A Frequencies -- 261.7738 307.3409 329.2988 Red. masses -- 4.4657 12.7256 2.6942 Frc consts -- 0.1803 0.7082 0.1721 IR Inten -- 0.1903 57.3983 7.4774 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.07 0.00 0.00 -0.01 0.07 -0.04 0.01 2 6 -0.10 0.00 0.07 0.03 -0.01 -0.03 0.06 -0.03 0.01 3 6 -0.07 0.01 0.01 -0.05 -0.05 0.02 0.04 -0.04 -0.01 4 6 0.19 0.01 -0.17 -0.01 -0.04 -0.03 0.00 -0.01 0.04 5 6 0.19 0.01 -0.17 0.06 -0.03 -0.09 -0.02 -0.01 0.05 6 6 -0.07 0.03 0.03 -0.01 0.00 -0.01 0.04 0.00 0.02 7 1 -0.18 0.00 0.06 -0.05 -0.03 -0.02 0.06 -0.03 -0.01 8 1 0.36 0.02 -0.34 0.05 -0.04 -0.07 -0.04 -0.01 0.08 9 1 0.37 0.01 -0.33 0.17 -0.05 -0.19 -0.07 -0.02 0.10 10 1 -0.15 0.04 0.09 -0.06 -0.01 0.08 0.05 0.00 0.01 11 6 -0.04 0.10 -0.08 -0.04 0.16 0.05 0.01 0.24 0.05 12 6 -0.06 0.00 -0.11 -0.06 -0.04 -0.05 -0.14 -0.17 -0.10 13 1 -0.03 -0.05 -0.17 -0.04 -0.10 -0.10 -0.15 -0.43 -0.15 14 1 -0.06 0.05 -0.23 -0.15 -0.01 -0.03 -0.37 -0.05 -0.18 15 1 -0.05 0.15 -0.18 -0.20 0.23 0.03 -0.22 0.36 -0.03 16 1 0.02 0.15 -0.10 0.06 0.27 0.15 0.18 0.42 0.17 17 16 0.01 -0.08 0.14 -0.18 0.30 -0.02 0.03 -0.01 -0.04 18 8 -0.03 -0.05 0.11 0.49 -0.25 0.21 -0.06 0.03 -0.01 19 8 0.05 0.06 -0.06 -0.05 -0.35 -0.06 0.00 0.03 0.02 10 11 12 A A A Frequencies -- 340.1814 402.0502 429.1289 Red. masses -- 11.7741 2.5725 3.0364 Frc consts -- 0.8028 0.2450 0.3294 IR Inten -- 82.0829 0.1823 7.8760 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.03 0.21 -0.04 -0.12 -0.08 -0.11 -0.04 0.19 2 6 -0.16 0.00 0.14 -0.07 -0.12 -0.03 -0.12 -0.03 0.20 3 6 0.01 0.08 -0.03 0.03 -0.05 0.02 0.04 0.05 -0.03 4 6 -0.02 -0.07 0.01 0.14 0.06 -0.03 -0.03 0.03 0.03 5 6 0.03 -0.09 -0.01 -0.08 0.08 0.10 -0.05 0.01 0.06 6 6 -0.13 -0.06 0.14 -0.05 0.00 -0.05 0.07 -0.01 -0.09 7 1 0.02 0.11 -0.10 0.10 -0.09 0.06 0.13 0.10 -0.13 8 1 -0.04 -0.10 -0.07 0.36 0.11 -0.13 -0.05 0.01 0.02 9 1 0.16 -0.11 -0.13 -0.25 0.17 0.25 -0.12 0.02 0.12 10 1 -0.12 -0.09 0.16 -0.14 0.05 -0.08 0.16 -0.01 -0.21 11 6 -0.02 -0.05 -0.10 -0.10 0.09 -0.04 0.00 0.02 -0.05 12 6 0.03 0.03 -0.06 0.12 -0.01 0.08 0.02 -0.01 -0.06 13 1 0.09 0.06 -0.15 0.08 0.24 0.20 -0.12 -0.07 0.17 14 1 0.13 0.04 -0.19 0.35 -0.13 0.16 0.27 0.09 -0.50 15 1 0.19 -0.04 -0.33 -0.32 0.19 -0.06 0.22 0.11 -0.46 16 1 -0.12 -0.13 -0.08 0.10 0.27 -0.02 -0.09 -0.02 0.13 17 16 0.19 0.09 -0.37 0.01 0.01 -0.02 0.00 0.00 0.01 18 8 -0.13 0.00 0.42 0.00 0.00 0.03 0.10 -0.03 -0.15 19 8 0.04 -0.01 0.14 0.00 0.00 0.00 0.02 0.00 -0.01 13 14 15 A A A Frequencies -- 454.9068 492.4403 550.1910 Red. masses -- 2.7984 3.6328 3.5551 Frc consts -- 0.3412 0.5190 0.6341 IR Inten -- 7.2995 3.6349 2.4796 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.13 0.06 0.18 -0.05 0.01 -0.08 0.04 -0.04 2 6 -0.03 -0.05 -0.13 -0.12 0.09 -0.05 -0.09 0.06 -0.03 3 6 0.06 0.04 -0.06 -0.12 0.14 -0.01 0.09 0.18 0.11 4 6 -0.13 0.12 0.10 0.02 0.14 -0.12 0.10 -0.07 0.14 5 6 0.17 0.06 -0.02 0.04 0.01 0.15 0.11 -0.11 0.12 6 6 -0.03 0.03 0.09 0.17 0.01 0.08 -0.05 -0.20 -0.06 7 1 0.16 -0.03 0.00 -0.14 0.10 0.03 0.12 0.18 0.07 8 1 -0.40 0.08 0.29 0.13 0.08 -0.35 0.00 -0.15 0.02 9 1 0.41 0.01 -0.24 -0.12 -0.12 0.29 0.14 0.05 0.08 10 1 -0.10 0.09 0.01 0.14 0.03 0.06 -0.04 -0.19 -0.08 11 6 -0.10 0.01 -0.03 -0.11 -0.08 -0.07 -0.10 0.03 -0.04 12 6 0.08 -0.08 0.01 0.02 -0.16 0.00 -0.07 0.06 -0.03 13 1 0.23 0.05 -0.19 -0.05 -0.41 0.03 0.11 0.11 -0.33 14 1 0.07 -0.15 0.19 -0.16 -0.05 -0.11 -0.26 0.01 0.26 15 1 -0.10 0.09 -0.22 0.02 -0.22 0.12 -0.27 -0.06 0.32 16 1 -0.17 0.02 0.27 -0.20 -0.21 -0.30 0.07 0.09 -0.40 17 16 0.00 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.01 -0.01 18 8 0.01 0.00 -0.04 0.02 -0.02 0.03 0.04 -0.02 -0.10 19 8 0.00 0.00 0.00 -0.02 -0.01 0.01 0.02 0.01 0.00 16 17 18 A A A Frequencies -- 599.2503 604.6223 721.5837 Red. masses -- 1.1493 1.4052 3.4748 Frc consts -- 0.2432 0.3027 1.0660 IR Inten -- 6.5117 4.0062 4.1225 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.04 -0.02 -0.02 0.08 -0.18 -0.03 0.26 2 6 -0.01 -0.01 0.00 -0.02 -0.04 0.09 0.16 0.05 -0.26 3 6 0.04 0.02 -0.03 0.01 -0.03 -0.06 -0.05 -0.05 0.01 4 6 -0.03 0.00 0.02 -0.05 0.03 -0.03 0.03 0.04 -0.05 5 6 0.04 -0.01 -0.02 -0.04 0.03 -0.04 0.00 0.00 0.07 6 6 -0.04 0.00 0.06 0.02 0.06 0.00 0.03 -0.05 -0.06 7 1 0.08 0.03 -0.06 0.10 0.02 -0.16 -0.25 -0.17 0.26 8 1 -0.11 -0.02 0.07 -0.03 0.05 0.01 0.06 0.04 -0.08 9 1 0.09 -0.02 -0.07 -0.01 -0.02 -0.06 -0.04 0.00 0.10 10 1 -0.12 0.00 0.14 0.09 0.06 -0.08 0.23 -0.03 -0.33 11 6 -0.01 0.00 0.00 0.03 -0.01 0.00 0.01 -0.01 0.04 12 6 0.00 0.00 0.00 0.03 -0.02 0.00 0.00 0.03 -0.03 13 1 -0.31 -0.08 0.51 0.22 0.04 -0.30 -0.04 0.01 0.02 14 1 0.30 0.08 -0.45 -0.12 -0.06 0.24 0.21 0.10 -0.39 15 1 -0.18 -0.06 0.30 -0.22 -0.11 0.47 -0.21 -0.08 0.41 16 1 0.16 0.08 -0.30 0.32 0.12 -0.54 0.07 0.03 -0.03 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.02 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 19 20 21 A A A Frequencies -- 783.7446 824.2785 840.9444 Red. masses -- 1.3365 5.2224 3.0408 Frc consts -- 0.4837 2.0906 1.2670 IR Inten -- 115.6850 0.1228 1.2005 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 -0.04 0.04 -0.15 -0.02 -0.15 -0.03 2 6 0.01 -0.01 -0.02 0.04 -0.08 0.15 0.09 0.11 0.05 3 6 0.02 0.01 0.01 -0.09 -0.10 -0.14 -0.04 0.18 0.03 4 6 -0.06 -0.02 0.03 -0.11 0.27 -0.13 -0.05 0.02 0.01 5 6 -0.03 0.01 0.04 0.19 -0.01 0.24 -0.06 0.02 -0.04 6 6 0.00 -0.02 0.01 -0.06 -0.21 -0.02 -0.12 -0.06 -0.09 7 1 0.40 0.14 -0.34 -0.16 -0.19 0.04 -0.21 0.22 0.02 8 1 0.41 0.04 -0.31 -0.25 0.16 -0.19 0.14 -0.01 -0.29 9 1 0.32 -0.04 -0.28 0.27 -0.14 0.14 0.07 0.14 -0.16 10 1 0.31 -0.01 -0.36 -0.03 -0.12 -0.25 -0.31 0.02 -0.04 11 6 0.00 0.00 -0.01 0.14 -0.02 0.06 0.13 0.07 0.09 12 6 0.00 0.01 0.00 -0.09 0.08 -0.04 0.04 -0.18 -0.01 13 1 -0.04 -0.01 0.05 -0.11 0.30 0.06 0.06 0.08 0.05 14 1 -0.01 0.02 -0.02 0.02 -0.02 0.13 0.33 -0.33 0.12 15 1 -0.01 0.01 -0.02 0.08 0.07 -0.06 0.40 -0.10 0.21 16 1 -0.02 0.00 0.06 0.29 0.12 0.08 -0.01 -0.10 -0.02 17 16 -0.01 -0.04 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 18 8 0.03 0.07 0.06 0.00 0.01 0.02 -0.01 -0.01 0.00 19 8 -0.05 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 863.5660 920.2289 945.9322 Red. masses -- 2.6211 1.4090 1.5571 Frc consts -- 1.1517 0.7030 0.8209 IR Inten -- 4.6650 4.4264 7.6724 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 -0.03 0.01 0.03 0.00 0.00 -0.01 2 6 0.00 0.02 0.02 0.02 -0.01 -0.02 0.01 -0.04 0.01 3 6 0.01 0.04 0.01 -0.03 0.00 0.02 0.01 0.14 0.02 4 6 0.09 -0.02 -0.08 -0.08 0.03 0.04 -0.02 -0.02 -0.01 5 6 0.05 0.01 -0.04 0.08 -0.01 -0.04 -0.02 -0.02 -0.03 6 6 -0.02 -0.02 -0.02 0.06 -0.01 -0.07 0.03 0.04 0.03 7 1 0.04 0.12 -0.12 0.25 0.07 -0.19 -0.28 0.07 0.20 8 1 -0.62 -0.09 0.44 0.28 0.05 -0.26 -0.05 -0.09 -0.17 9 1 -0.34 0.07 0.31 -0.27 0.01 0.27 -0.03 -0.10 -0.02 10 1 0.05 0.01 -0.18 -0.47 -0.01 0.55 0.16 0.01 -0.05 11 6 0.01 0.02 0.01 0.02 -0.02 0.00 0.04 -0.13 -0.01 12 6 0.00 -0.03 -0.01 -0.01 0.02 0.01 -0.02 -0.01 -0.02 13 1 0.02 0.04 -0.02 0.04 0.00 -0.08 -0.02 0.15 0.02 14 1 0.05 -0.06 0.04 -0.03 0.05 -0.05 0.10 -0.08 0.06 15 1 0.07 -0.02 0.05 -0.09 0.03 -0.01 -0.48 0.20 -0.21 16 1 -0.02 -0.02 -0.05 0.09 0.06 0.08 0.44 0.33 0.29 17 16 -0.01 -0.08 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 18 8 0.11 0.18 0.10 0.02 0.04 0.01 0.01 0.01 0.00 19 8 -0.14 -0.03 -0.04 -0.03 0.00 -0.01 -0.01 0.00 0.00 25 26 27 A A A Frequencies -- 950.0944 981.7875 988.0760 Red. masses -- 1.5577 1.6255 1.5649 Frc consts -- 0.8285 0.9231 0.9002 IR Inten -- 3.4855 13.3809 44.1527 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.02 0.00 0.01 0.01 0.00 0.00 -0.01 2 6 0.00 0.01 -0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.02 3 6 -0.01 -0.02 0.02 0.08 -0.02 -0.05 0.09 0.00 -0.06 4 6 -0.01 -0.03 0.02 0.00 0.00 0.01 -0.09 -0.01 0.07 5 6 0.05 -0.02 -0.01 -0.09 -0.01 0.07 0.08 -0.01 -0.08 6 6 0.09 0.07 0.07 0.09 0.01 -0.04 -0.05 0.00 0.04 7 1 0.14 0.03 -0.12 -0.35 -0.21 0.41 -0.37 -0.20 0.41 8 1 0.05 -0.03 -0.03 0.09 0.03 0.00 0.36 0.04 -0.25 9 1 -0.16 -0.15 0.19 0.39 -0.10 -0.36 -0.35 0.03 0.31 10 1 0.19 0.03 0.00 -0.20 -0.04 0.41 0.20 0.01 -0.28 11 6 -0.02 0.04 0.00 -0.03 0.03 0.00 -0.02 0.03 0.00 12 6 -0.12 -0.04 -0.08 -0.04 -0.01 -0.01 0.02 0.01 0.00 13 1 -0.07 0.65 0.07 0.03 0.20 -0.06 -0.03 -0.09 0.05 14 1 0.42 -0.31 0.19 0.12 -0.06 0.01 -0.10 0.03 0.04 15 1 0.12 -0.06 0.07 0.08 -0.03 0.01 0.12 -0.04 0.01 16 1 -0.14 -0.10 -0.06 -0.08 -0.06 -0.15 -0.09 -0.07 -0.14 17 16 0.00 0.01 0.00 0.01 -0.03 0.00 0.01 0.00 0.00 18 8 -0.01 -0.02 -0.01 0.05 0.07 0.01 0.02 0.03 0.00 19 8 0.02 0.00 0.01 -0.07 -0.01 -0.02 -0.03 -0.01 -0.01 28 29 30 A A A Frequencies -- 1026.0098 1039.1538 1137.3107 Red. masses -- 1.3821 1.3604 1.5414 Frc consts -- 0.8572 0.8655 1.1747 IR Inten -- 50.1133 115.9696 13.2754 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.05 0.01 0.00 -0.01 0.03 0.03 0.02 2 6 -0.01 -0.01 0.02 0.02 0.01 -0.05 0.00 -0.02 0.00 3 6 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.05 0.05 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.03 5 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.06 -0.04 -0.10 6 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.04 -0.07 0.00 7 1 -0.03 0.00 0.01 0.06 0.01 -0.03 0.48 -0.25 0.33 8 1 0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.07 0.22 0.16 9 1 -0.03 0.01 0.03 -0.01 0.00 0.01 -0.10 -0.14 -0.06 10 1 0.06 0.00 -0.08 0.02 0.00 -0.03 0.42 -0.39 0.29 11 6 0.02 0.01 -0.05 -0.07 -0.03 0.14 0.00 0.01 0.00 12 6 -0.08 -0.02 0.14 -0.02 -0.01 0.04 -0.01 -0.02 -0.01 13 1 0.34 0.08 -0.55 0.11 0.03 -0.17 -0.01 0.02 0.01 14 1 0.33 0.11 -0.56 0.11 0.03 -0.18 0.07 -0.06 0.03 15 1 -0.09 -0.04 0.18 0.30 0.13 -0.58 0.04 -0.02 0.02 16 1 -0.10 -0.04 0.18 0.30 0.13 -0.57 0.00 0.00 0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 31 32 33 A A A Frequencies -- 1146.7221 1160.5798 1182.5662 Red. masses -- 1.4846 11.1991 1.0783 Frc consts -- 1.1502 8.8876 0.8885 IR Inten -- 40.8362 201.0479 2.6758 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.05 -0.02 -0.01 -0.01 0.04 0.03 0.03 2 6 -0.02 0.10 0.00 0.02 -0.04 -0.02 0.00 -0.03 0.00 3 6 -0.01 -0.07 -0.05 -0.08 0.00 0.05 -0.02 -0.01 -0.02 4 6 0.01 0.00 0.03 0.03 0.01 0.00 0.00 -0.02 0.01 5 6 0.01 0.01 0.00 0.00 -0.03 0.01 0.00 0.00 0.01 6 6 -0.04 -0.06 -0.01 0.00 0.05 0.02 -0.02 0.02 -0.01 7 1 -0.30 0.16 -0.28 0.33 -0.07 0.00 0.15 -0.14 0.11 8 1 0.33 0.28 0.39 -0.23 -0.21 -0.28 -0.31 -0.32 -0.43 9 1 0.01 0.49 0.00 0.01 -0.23 -0.01 0.05 0.70 -0.01 10 1 0.15 -0.18 0.12 -0.08 0.17 -0.26 0.15 -0.10 0.13 11 6 -0.01 -0.05 -0.02 0.01 0.02 0.01 -0.01 0.00 0.00 12 6 -0.02 -0.04 -0.02 0.00 0.02 0.01 -0.01 -0.01 -0.01 13 1 0.00 0.09 0.01 0.00 -0.01 0.00 0.00 0.05 0.01 14 1 0.16 -0.13 0.07 -0.05 0.06 -0.05 0.05 -0.03 0.02 15 1 -0.20 0.07 -0.09 0.10 -0.04 0.04 0.01 -0.01 0.01 16 1 0.08 0.06 0.04 -0.01 -0.01 0.03 -0.03 -0.02 -0.02 17 16 0.02 0.01 0.01 0.33 0.14 0.11 0.00 0.00 0.00 18 8 0.00 -0.01 -0.01 -0.11 -0.21 -0.08 0.00 0.00 0.00 19 8 -0.04 0.00 -0.01 -0.53 -0.05 -0.16 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1244.5164 1305.5585 1328.9144 Red. masses -- 1.3881 1.3337 1.2449 Frc consts -- 1.2667 1.3394 1.2953 IR Inten -- 0.2998 15.3177 17.5554 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 0.05 -0.02 -0.04 -0.02 0.07 0.01 0.04 2 6 -0.03 0.12 0.02 -0.01 -0.06 -0.01 0.04 -0.07 0.01 3 6 -0.01 -0.03 -0.02 -0.05 0.08 -0.03 0.01 0.02 0.03 4 6 0.00 -0.02 -0.01 -0.02 -0.04 -0.04 0.00 0.04 -0.01 5 6 -0.01 -0.02 0.00 -0.01 -0.05 0.00 -0.02 -0.01 -0.03 6 6 -0.02 -0.02 -0.01 0.07 -0.01 0.05 -0.02 -0.04 0.00 7 1 0.43 -0.35 0.32 0.11 -0.07 0.12 -0.10 0.11 -0.07 8 1 0.02 -0.01 0.02 0.21 0.21 0.32 -0.03 0.01 -0.03 9 1 -0.01 -0.05 0.00 0.02 0.43 -0.02 -0.03 -0.01 -0.03 10 1 -0.47 0.33 -0.39 -0.11 0.12 -0.10 -0.12 0.05 -0.10 11 6 0.00 -0.04 -0.01 0.00 0.01 0.00 0.02 0.01 0.02 12 6 -0.02 -0.03 -0.02 0.01 0.00 0.01 0.00 -0.03 0.00 13 1 0.00 0.10 0.02 0.00 0.34 0.06 0.02 0.50 0.10 14 1 0.11 -0.09 0.05 -0.33 0.20 -0.17 -0.32 0.18 -0.17 15 1 -0.14 0.05 -0.05 0.32 -0.18 0.13 -0.36 0.22 -0.14 16 1 0.07 0.06 0.05 0.18 0.19 0.13 -0.33 -0.35 -0.25 17 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1344.2637 1371.2663 1435.2572 Red. masses -- 1.3859 2.4109 4.2102 Frc consts -- 1.4756 2.6710 5.1099 IR Inten -- 5.1328 31.9770 6.5355 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 0.03 -0.15 -0.13 -0.11 -0.11 -0.06 -0.07 2 6 -0.04 0.06 -0.01 -0.02 0.22 0.04 -0.03 0.13 0.01 3 6 0.04 -0.07 0.01 -0.01 -0.05 -0.04 0.16 -0.13 0.15 4 6 0.03 0.03 0.04 0.00 -0.05 0.00 0.00 0.23 -0.01 5 6 0.00 0.04 -0.01 0.03 0.02 0.04 -0.13 -0.12 -0.16 6 6 -0.06 0.00 -0.04 0.03 0.06 0.01 0.19 -0.13 0.17 7 1 -0.12 0.06 -0.11 0.28 -0.24 0.18 -0.19 0.21 -0.19 8 1 -0.15 -0.15 -0.22 0.02 -0.04 0.01 -0.24 -0.04 -0.32 9 1 -0.02 -0.29 0.00 0.03 0.03 0.03 -0.08 0.44 -0.14 10 1 0.09 -0.10 0.07 0.33 -0.18 0.24 -0.26 0.19 -0.27 11 6 -0.05 -0.02 -0.03 0.07 -0.03 0.03 -0.01 -0.01 -0.01 12 6 0.02 -0.06 0.00 0.06 -0.05 0.03 -0.01 0.03 0.00 13 1 0.03 0.45 0.10 0.04 0.18 0.05 -0.03 -0.12 -0.04 14 1 -0.32 0.15 -0.17 -0.39 0.19 -0.19 0.01 0.00 0.01 15 1 0.31 -0.21 0.12 -0.37 0.24 -0.13 0.00 0.00 0.00 16 1 0.27 0.31 0.21 -0.08 -0.14 -0.07 0.05 0.08 0.05 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 -- 1500.0083 1604.9817 1763.8568 Red. masses -- 10.2224 8.7255 9.9427 Frc consts -- 13.5516 13.2428 18.2255 IR Inten -- 258.5401 48.7664 7.7313 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.03 -0.03 -0.03 -0.02 -0.27 0.57 -0.07 2 6 -0.03 0.01 0.00 -0.01 -0.04 -0.01 -0.26 -0.10 -0.16 3 6 0.28 0.02 0.22 -0.26 0.06 -0.29 0.00 -0.02 0.00 4 6 -0.29 -0.28 -0.39 0.23 -0.04 0.31 0.02 0.01 0.02 5 6 0.04 0.52 0.01 -0.11 0.39 -0.17 0.01 -0.02 0.00 6 6 0.11 -0.29 0.03 0.18 -0.34 0.19 0.05 -0.02 0.04 7 1 0.12 0.01 0.23 0.04 -0.18 -0.02 -0.06 0.00 -0.04 8 1 -0.10 0.01 0.01 -0.09 -0.28 -0.18 0.00 -0.01 0.01 9 1 -0.06 0.09 0.05 -0.12 -0.30 -0.09 0.00 0.01 0.03 10 1 -0.02 -0.20 0.17 -0.12 -0.08 -0.08 -0.09 0.08 -0.06 11 6 -0.03 0.00 -0.02 0.06 0.00 0.03 0.21 0.03 0.11 12 6 -0.02 -0.01 -0.02 -0.04 0.06 -0.01 0.23 -0.43 0.06 13 1 -0.01 0.05 -0.02 -0.05 -0.03 -0.03 0.22 -0.01 0.13 14 1 0.02 -0.03 0.03 0.03 0.02 0.02 -0.08 -0.23 -0.09 15 1 0.00 -0.02 0.01 0.00 0.03 0.01 0.07 0.09 0.05 16 1 0.02 0.04 0.02 0.02 -0.05 -0.02 0.07 -0.10 0.02 17 16 0.01 0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 18 8 -0.08 -0.08 0.02 0.01 0.00 0.00 0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1768.2109 2723.4207 2729.5733 Red. masses -- 9.8051 1.0945 1.0945 Frc consts -- 18.0622 4.7830 4.8046 IR Inten -- 6.9920 37.0901 41.5864 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 0.23 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.54 0.04 0.30 0.00 0.01 0.00 0.00 0.00 0.00 3 6 -0.05 0.03 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 4 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.03 -0.04 0.02 0.00 0.00 0.00 0.01 0.01 0.00 7 1 0.09 -0.05 0.03 0.03 0.13 0.09 0.00 -0.01 0.00 8 1 0.00 0.01 -0.01 0.01 -0.02 0.01 0.00 0.01 0.00 9 1 0.00 0.00 0.01 -0.01 0.00 -0.01 0.05 0.00 0.05 10 1 -0.05 0.00 -0.03 0.01 0.02 0.01 -0.06 -0.14 -0.05 11 6 -0.44 -0.05 -0.24 -0.02 0.08 0.01 0.00 0.01 0.00 12 6 0.12 -0.21 0.04 0.01 0.00 0.00 -0.06 -0.04 -0.05 13 1 0.11 -0.01 0.07 -0.06 0.01 -0.04 0.61 -0.12 0.35 14 1 -0.08 -0.09 -0.07 -0.02 -0.06 -0.02 0.19 0.60 0.23 15 1 -0.07 -0.24 -0.09 -0.26 -0.56 -0.26 -0.03 -0.06 -0.03 16 1 -0.16 0.22 -0.04 0.48 -0.51 0.13 0.05 -0.05 0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 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 -- 2736.1221 2739.2912 2750.1109 Red. masses -- 1.0734 1.0706 1.0732 Frc consts -- 4.7347 4.7331 4.7824 IR Inten -- 101.5502 34.9020 135.0920 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 -0.06 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 4 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 5 6 0.00 0.00 0.01 -0.04 0.00 -0.05 -0.02 -0.01 -0.03 6 6 0.00 -0.01 0.00 0.01 0.03 0.01 -0.03 -0.06 -0.02 7 1 0.18 0.79 0.51 0.03 0.13 0.09 -0.01 -0.05 -0.03 8 1 0.06 -0.14 0.06 -0.04 0.08 -0.04 -0.07 0.18 -0.07 9 1 -0.06 0.00 -0.06 0.57 -0.01 0.64 0.31 -0.01 0.35 10 1 0.06 0.12 0.05 -0.18 -0.40 -0.15 0.33 0.73 0.28 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 -0.01 13 1 0.03 -0.01 0.02 -0.08 0.02 -0.05 0.10 -0.02 0.06 14 1 0.01 0.03 0.01 -0.02 -0.08 -0.03 0.00 0.02 0.01 15 1 0.03 0.07 0.03 0.00 0.01 0.00 0.00 0.00 0.00 16 1 -0.09 0.10 -0.03 -0.01 0.01 0.00 0.01 -0.01 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 -- 2769.2573 2780.3013 2790.1355 Red. masses -- 1.0746 1.0549 1.0542 Frc consts -- 4.8554 4.8043 4.8355 IR Inten -- 205.4834 217.5339 151.8176 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.06 0.03 0.00 -0.01 0.00 0.00 0.01 0.00 5 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.03 0.12 0.08 0.01 0.04 0.02 -0.01 -0.03 -0.02 8 1 -0.34 0.82 -0.33 -0.04 0.09 -0.04 0.02 -0.06 0.02 9 1 -0.13 0.00 -0.15 -0.01 0.00 -0.01 0.03 0.00 0.03 10 1 -0.04 -0.09 -0.03 0.00 0.00 0.00 0.02 0.05 0.02 11 6 0.01 0.00 0.00 -0.05 -0.01 -0.03 0.02 0.00 0.01 12 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.03 -0.05 0.01 13 1 -0.03 0.00 -0.02 -0.23 0.03 -0.14 -0.53 0.06 -0.32 14 1 0.01 0.02 0.01 0.10 0.26 0.11 0.22 0.58 0.25 15 1 -0.03 -0.09 -0.04 0.22 0.58 0.24 -0.10 -0.25 -0.11 16 1 -0.06 0.08 -0.02 0.39 -0.46 0.10 -0.17 0.20 -0.04 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 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 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 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 -- 1157.569701915.594032101.19083 X 0.99861 -0.02358 0.04717 Y 0.02257 0.99950 0.02196 Z -0.04766 -0.02087 0.99865 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07482 0.04522 0.04122 Rotational constants (GHZ): 1.55908 0.94213 0.85891 1 imaginary frequencies ignored. Zero-point vibrational energy 344899.7 (Joules/Mol) 82.43300 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.56 132.20 209.75 252.92 320.96 (Kelvin) 376.63 442.19 473.79 489.44 578.46 617.42 654.51 708.51 791.60 862.19 869.92 1038.20 1127.63 1185.95 1209.93 1242.48 1324.00 1360.98 1366.97 1412.57 1421.62 1476.20 1495.11 1636.33 1649.88 1669.81 1701.45 1790.58 1878.41 1912.01 1934.09 1972.94 2065.01 2158.17 2309.21 2537.79 2544.06 3918.39 3927.24 3936.66 3941.22 3956.79 3984.34 4000.23 4014.38 Zero-point correction= 0.131365 (Hartree/Particle) Thermal correction to Energy= 0.141590 Thermal correction to Enthalpy= 0.142534 Thermal correction to Gibbs Free Energy= 0.095630 Sum of electronic and zero-point Energies= 0.137806 Sum of electronic and thermal Energies= 0.148031 Sum of electronic and thermal Enthalpies= 0.148975 Sum of electronic and thermal Free Energies= 0.102070 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.849 38.738 98.718 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.923 Vibrational 87.072 32.776 27.531 Vibration 1 0.596 1.975 4.545 Vibration 2 0.602 1.955 3.620 Vibration 3 0.617 1.907 2.727 Vibration 4 0.628 1.872 2.373 Vibration 5 0.649 1.806 1.934 Vibration 6 0.669 1.743 1.650 Vibration 7 0.697 1.660 1.377 Vibration 8 0.712 1.617 1.264 Vibration 9 0.720 1.595 1.211 Vibration 10 0.768 1.466 0.955 Vibration 11 0.790 1.407 0.862 Vibration 12 0.813 1.350 0.781 Vibration 13 0.848 1.267 0.677 Vibration 14 0.905 1.139 0.544 Vibration 15 0.957 1.033 0.451 Vibration 16 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.103153D-43 -43.986519 -101.282703 Total V=0 0.273665D+17 16.437220 37.848097 Vib (Bot) 0.155942D-57 -57.807038 -133.105623 Vib (Bot) 1 0.359980D+01 0.556279 1.280879 Vib (Bot) 2 0.223693D+01 0.349652 0.805104 Vib (Bot) 3 0.139256D+01 0.143812 0.331140 Vib (Bot) 4 0.114421D+01 0.058507 0.134718 Vib (Bot) 5 0.885557D+00 -0.052783 -0.121538 Vib (Bot) 6 0.741334D+00 -0.129986 -0.299304 Vib (Bot) 7 0.616201D+00 -0.210278 -0.484182 Vib (Bot) 8 0.567651D+00 -0.245919 -0.566248 Vib (Bot) 9 0.545779D+00 -0.262983 -0.605542 Vib (Bot) 10 0.442653D+00 -0.353937 -0.814970 Vib (Bot) 11 0.406305D+00 -0.391148 -0.900652 Vib (Bot) 12 0.375467D+00 -0.425428 -0.979584 Vib (Bot) 13 0.335985D+00 -0.473680 -1.090689 Vib (Bot) 14 0.285181D+00 -0.544880 -1.254633 Vib (Bot) 15 0.249370D+00 -0.603156 -1.388819 Vib (Bot) 16 0.245789D+00 -0.609438 -1.403282 Vib (V=0) 0.413715D+03 2.616701 6.025176 Vib (V=0) 1 0.413436D+01 0.616408 1.419332 Vib (V=0) 2 0.279213D+01 0.445935 1.026804 Vib (V=0) 3 0.197960D+01 0.296577 0.682894 Vib (V=0) 4 0.174869D+01 0.242713 0.558866 Vib (V=0) 5 0.151696D+01 0.180975 0.416710 Vib (V=0) 6 0.139419D+01 0.144322 0.332314 Vib (V=0) 7 0.129354D+01 0.111779 0.257382 Vib (V=0) 8 0.125646D+01 0.099148 0.228296 Vib (V=0) 9 0.124019D+01 0.093487 0.215261 Vib (V=0) 10 0.116779D+01 0.067364 0.155112 Vib (V=0) 11 0.114427D+01 0.058528 0.134767 Vib (V=0) 12 0.112528D+01 0.051261 0.118032 Vib (V=0) 13 0.110240D+01 0.042339 0.097490 Vib (V=0) 14 0.107561D+01 0.031655 0.072889 Vib (V=0) 15 0.105874D+01 0.024787 0.057075 Vib (V=0) 16 0.105715D+01 0.024135 0.055573 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.772689D+06 5.888004 13.557631 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016533 0.000003538 -0.000013838 2 6 0.000014228 -0.000006932 0.000013604 3 6 -0.000013694 -0.000000657 -0.000004674 4 6 -0.000006028 0.000011596 0.000006382 5 6 0.000003683 -0.000059268 0.000030565 6 6 0.000022331 0.000042753 -0.000006765 7 1 0.000006443 0.000008919 -0.000002687 8 1 0.000004368 -0.000000767 -0.000002434 9 1 0.000001072 -0.000001701 0.000000584 10 1 -0.000006678 0.000009317 0.000013946 11 6 0.000000395 0.000000883 -0.000002530 12 6 0.000001704 -0.000002592 -0.000000677 13 1 -0.000000265 0.000000116 -0.000000478 14 1 0.000000132 0.000000534 0.000000051 15 1 -0.000000065 -0.000000059 -0.000000203 16 1 -0.000000019 -0.000000066 -0.000000269 17 16 0.000000062 0.000018917 -0.000061698 18 8 -0.000004926 -0.000024882 0.000006333 19 8 -0.000006210 0.000000352 0.000024787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061698 RMS 0.000015767 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000053194 RMS 0.000015042 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 --- -0.06417 0.00216 0.01086 0.01139 0.01203 Eigenvalues --- 0.01717 0.01860 0.01936 0.01946 0.02074 Eigenvalues --- 0.02517 0.02944 0.04199 0.04422 0.04655 Eigenvalues --- 0.06069 0.07779 0.07985 0.08516 0.08589 Eigenvalues --- 0.09256 0.10118 0.10408 0.10656 0.10774 Eigenvalues --- 0.10869 0.14121 0.14727 0.14868 0.16120 Eigenvalues --- 0.18473 0.22921 0.25904 0.26378 0.26833 Eigenvalues --- 0.26938 0.27184 0.27651 0.27936 0.28115 Eigenvalues --- 0.28709 0.36839 0.37732 0.39066 0.45015 Eigenvalues --- 0.49936 0.53993 0.61816 0.75673 0.76880 Eigenvalues --- 0.83781 Eigenvectors required to have negative eigenvalues: R8 R18 D36 D5 D38 1 -0.77750 0.21969 0.18902 -0.18254 0.16067 R9 R11 D23 R6 D13 1 -0.15873 0.15183 -0.14974 0.14617 0.14251 Angle between quadratic step and forces= 57.42 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026527 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81185 0.00001 0.00000 -0.00001 -0.00001 2.81185 R2 2.79268 0.00003 0.00000 0.00002 0.00002 2.79270 R3 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R4 2.81293 -0.00001 0.00000 -0.00002 -0.00002 2.81291 R5 2.53198 0.00000 0.00000 0.00001 0.00001 2.53199 R6 2.62393 0.00001 0.00000 0.00001 0.00001 2.62393 R7 2.06273 -0.00001 0.00000 -0.00002 -0.00002 2.06271 R8 3.67326 0.00001 0.00000 -0.00021 -0.00021 3.67305 R9 2.66846 -0.00001 0.00000 -0.00003 -0.00003 2.66843 R10 2.05117 0.00000 0.00000 0.00001 0.00001 2.05119 R11 2.62292 0.00005 0.00000 0.00008 0.00008 2.62300 R12 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R13 2.06303 0.00001 0.00000 0.00001 0.00001 2.06304 R14 2.04247 0.00000 0.00000 0.00000 0.00000 2.04248 R15 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R16 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R17 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R18 2.78068 0.00000 0.00000 0.00005 0.00005 2.78073 R19 2.70169 0.00000 0.00000 0.00002 0.00002 2.70171 A1 2.01074 0.00001 0.00000 -0.00001 -0.00001 2.01072 A2 2.15255 0.00000 0.00000 0.00000 0.00000 2.15254 A3 2.11989 0.00000 0.00000 0.00002 0.00002 2.11991 A4 2.01233 0.00001 0.00000 0.00005 0.00005 2.01237 A5 2.16493 0.00000 0.00000 -0.00002 -0.00002 2.16491 A6 2.10579 0.00000 0.00000 -0.00002 -0.00002 2.10576 A7 2.08774 -0.00001 0.00000 -0.00004 -0.00004 2.08770 A8 2.04567 0.00002 0.00000 0.00002 0.00002 2.04569 A9 1.58658 -0.00001 0.00000 0.00014 0.00014 1.58672 A10 2.11553 -0.00001 0.00000 0.00004 0.00004 2.11557 A11 1.70020 0.00004 0.00000 0.00004 0.00004 1.70025 A12 1.66715 -0.00003 0.00000 -0.00025 -0.00025 1.66690 A13 2.06050 0.00002 0.00000 0.00002 0.00002 2.06052 A14 2.11451 -0.00001 0.00000 -0.00002 -0.00002 2.11449 A15 2.09726 -0.00001 0.00000 -0.00001 -0.00001 2.09725 A16 2.09100 -0.00001 0.00000 0.00001 0.00001 2.09101 A17 2.08281 0.00000 0.00000 0.00000 0.00000 2.08281 A18 2.10144 0.00001 0.00000 -0.00002 -0.00002 2.10142 A19 2.09838 -0.00002 0.00000 -0.00001 -0.00001 2.09838 A20 2.03309 0.00001 0.00000 0.00000 0.00000 2.03309 A21 2.09271 0.00001 0.00000 -0.00002 -0.00002 2.09269 A22 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A23 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A24 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A25 2.15853 0.00000 0.00000 0.00001 0.00001 2.15853 A26 2.15392 0.00000 0.00000 -0.00001 -0.00001 2.15391 A27 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A28 2.24489 0.00001 0.00000 -0.00003 -0.00003 2.24486 A29 2.08076 0.00003 0.00000 0.00001 0.00001 2.08077 D1 -0.07290 -0.00001 0.00000 -0.00018 -0.00018 -0.07309 D2 3.05072 -0.00001 0.00000 -0.00011 -0.00011 3.05061 D3 3.07381 0.00000 0.00000 -0.00024 -0.00024 3.07357 D4 -0.08576 -0.00001 0.00000 -0.00016 -0.00016 -0.08592 D5 -0.41293 0.00001 0.00000 0.00018 0.00018 -0.41275 D6 3.09113 0.00001 0.00000 0.00028 0.00028 3.09140 D7 2.72365 0.00000 0.00000 0.00023 0.00023 2.72388 D8 -0.05548 0.00000 0.00000 0.00033 0.00033 -0.05515 D9 0.00051 0.00000 0.00000 0.00001 0.00001 0.00051 D10 3.12881 0.00000 0.00000 0.00001 0.00001 3.12882 D11 -3.13566 0.00000 0.00000 -0.00005 -0.00005 -3.13571 D12 -0.00735 0.00000 0.00000 -0.00005 -0.00005 -0.00740 D13 0.53459 0.00000 0.00000 0.00010 0.00010 0.53469 D14 -2.88167 0.00000 0.00000 0.00018 0.00018 -2.88149 D15 -1.19430 -0.00004 0.00000 -0.00003 -0.00003 -1.19433 D16 -2.58969 0.00001 0.00000 0.00002 0.00002 -2.58967 D17 0.27724 0.00000 0.00000 0.00010 0.00010 0.27734 D18 1.96460 -0.00003 0.00000 -0.00010 -0.00010 1.96450 D19 3.13334 0.00000 0.00000 -0.00004 -0.00004 3.13331 D20 -0.01134 0.00000 0.00000 -0.00006 -0.00006 -0.01140 D21 -0.02714 0.00000 0.00000 0.00005 0.00005 -0.02709 D22 3.11136 0.00000 0.00000 0.00002 0.00002 3.11138 D23 -0.51192 0.00000 0.00000 0.00002 0.00002 -0.51189 D24 2.78763 0.00000 0.00000 0.00015 0.00015 2.78777 D25 2.91559 0.00000 0.00000 -0.00006 -0.00006 2.91553 D26 -0.06805 0.00000 0.00000 0.00007 0.00007 -0.06798 D27 1.15131 0.00001 0.00000 0.00020 0.00020 1.15151 D28 -1.83233 0.00001 0.00000 0.00032 0.00032 -1.83201 D29 1.19746 -0.00004 0.00000 -0.00063 -0.00063 1.19683 D30 -0.89752 -0.00003 0.00000 -0.00062 -0.00062 -0.89814 D31 -3.03587 -0.00003 0.00000 -0.00061 -0.00061 -3.03648 D32 0.00409 -0.00001 0.00000 -0.00003 -0.00003 0.00406 D33 -3.00297 -0.00001 0.00000 0.00001 0.00001 -3.00296 D34 2.98935 0.00000 0.00000 -0.00015 -0.00015 2.98920 D35 -0.01771 0.00000 0.00000 -0.00011 -0.00011 -0.01782 D36 0.46930 0.00000 0.00000 -0.00007 -0.00007 0.46924 D37 -3.04710 -0.00001 0.00000 -0.00016 -0.00016 -3.04726 D38 -2.80828 0.00000 0.00000 -0.00011 -0.00011 -2.80839 D39 -0.04150 -0.00001 0.00000 -0.00020 -0.00020 -0.04170 D40 1.85622 -0.00005 0.00000 -0.00034 -0.00034 1.85587 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001070 0.001800 YES RMS Displacement 0.000265 0.001200 YES Predicted change in Energy=-5.622236D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.488 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4778 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3414 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4885 -DE/DX = 0.0 ! ! R5 R(2,11) 1.3399 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3885 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0915 -DE/DX = 0.0 ! ! R8 R(3,18) 1.9438 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4121 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0854 -DE/DX = 0.0 ! ! R11 R(5,6) 1.388 -DE/DX = 0.0 ! ! R12 R(5,9) 1.092 -DE/DX = 0.0 ! ! R13 R(6,10) 1.0917 -DE/DX = 0.0 ! ! R14 R(11,15) 1.0808 -DE/DX = 0.0 ! ! R15 R(11,16) 1.0812 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0793 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0793 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4715 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4297 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.2067 -DE/DX = 0.0 ! ! A2 A(2,1,12) 123.3318 -DE/DX = 0.0 ! ! A3 A(6,1,12) 121.4608 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.298 -DE/DX = 0.0 ! ! A5 A(1,2,11) 124.0413 -DE/DX = 0.0 ! ! A6 A(3,2,11) 120.6527 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.6185 -DE/DX = 0.0 ! ! A8 A(2,3,7) 117.2084 -DE/DX = 0.0 ! ! A9 A(2,3,18) 90.9046 -DE/DX = 0.0 ! ! A10 A(4,3,7) 121.2109 -DE/DX = 0.0 ! ! A11 A(4,3,18) 97.4146 -DE/DX = 0.0 ! ! A12 A(7,3,18) 95.5207 -DE/DX = 0.0 ! ! A13 A(3,4,5) 118.0582 -DE/DX = 0.0 ! ! A14 A(3,4,8) 121.1524 -DE/DX = 0.0 ! ! A15 A(5,4,8) 120.1643 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.8053 -DE/DX = 0.0 ! ! A17 A(4,5,9) 119.3359 -DE/DX = 0.0 ! ! A18 A(6,5,9) 120.4036 -DE/DX = 0.0 ! ! A19 A(1,6,5) 120.2286 -DE/DX = 0.0 ! ! A20 A(1,6,10) 116.4877 -DE/DX = 0.0 ! ! A21 A(5,6,10) 119.9034 -DE/DX = 0.0 ! ! A22 A(2,11,15) 123.4456 -DE/DX = 0.0 ! ! A23 A(2,11,16) 123.517 -DE/DX = 0.0 ! ! A24 A(15,11,16) 113.0373 -DE/DX = 0.0 ! ! A25 A(1,12,13) 123.6744 -DE/DX = 0.0 ! ! A26 A(1,12,14) 123.4103 -DE/DX = 0.0 ! ! A27 A(13,12,14) 112.9114 -DE/DX = 0.0 ! ! A28 A(18,17,19) 128.6228 -DE/DX = 0.0 ! ! A29 A(3,18,17) 119.219 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -4.1771 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) 174.7932 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 176.1161 -DE/DX = 0.0 ! ! D4 D(12,1,2,11) -4.9137 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -23.6591 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 177.1085 -DE/DX = 0.0 ! ! D7 D(12,1,6,5) 156.0538 -DE/DX = 0.0 ! ! D8 D(12,1,6,10) -3.1787 -DE/DX = 0.0 ! ! D9 D(2,1,12,13) 0.029 -DE/DX = 0.0 ! ! D10 D(2,1,12,14) 179.2678 -DE/DX = 0.0 ! ! D11 D(6,1,12,13) -179.66 -DE/DX = 0.0 ! ! D12 D(6,1,12,14) -0.4212 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 30.6299 -DE/DX = 0.0 ! ! D14 D(1,2,3,7) -165.1073 -DE/DX = 0.0 ! ! D15 D(1,2,3,18) -68.4283 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -148.3782 -DE/DX = 0.0 ! ! D17 D(11,2,3,7) 15.8846 -DE/DX = 0.0 ! ! D18 D(11,2,3,18) 112.5635 -DE/DX = 0.0 ! ! D19 D(1,2,11,15) 179.5274 -DE/DX = 0.0 ! ! D20 D(1,2,11,16) -0.6498 -DE/DX = 0.0 ! ! D21 D(3,2,11,15) -1.5548 -DE/DX = 0.0 ! ! D22 D(3,2,11,16) 178.268 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -29.3306 -DE/DX = 0.0 ! ! D24 D(2,3,4,8) 159.7194 -DE/DX = 0.0 ! ! D25 D(7,3,4,5) 167.0511 -DE/DX = 0.0 ! ! D26 D(7,3,4,8) -3.8989 -DE/DX = 0.0 ! ! D27 D(18,3,4,5) 65.9651 -DE/DX = 0.0 ! ! D28 D(18,3,4,8) -104.9849 -DE/DX = 0.0 ! ! D29 D(2,3,18,17) 68.6096 -DE/DX = 0.0 ! ! D30 D(4,3,18,17) -51.4239 -DE/DX = 0.0 ! ! D31 D(7,3,18,17) -173.9424 -DE/DX = 0.0 ! ! D32 D(3,4,5,6) 0.2342 -DE/DX = 0.0 ! ! D33 D(3,4,5,9) -172.0573 -DE/DX = 0.0 ! ! D34 D(8,4,5,6) 171.2771 -DE/DX = 0.0 ! ! D35 D(8,4,5,9) -1.0145 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) 26.889 -DE/DX = 0.0 ! ! D37 D(4,5,6,10) -174.5861 -DE/DX = 0.0 ! ! D38 D(9,5,6,1) -160.9028 -DE/DX = 0.0 ! ! D39 D(9,5,6,10) -2.378 -DE/DX = 0.0 ! ! D40 D(19,17,18,3) 106.3533 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-262|Freq|RPM6|ZDO|C8H8O2S1|SR2815|22-Feb-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-1.0468789015,0.9146909136,0.365166194|C,-1. 5553130437,-0.3606567994,-0.2084478138|C,-0.68783901,-1.5493793179,0.0 155642126|C,0.0935818833,-1.6226032076,1.1609951926|C,0.5436768176,-0. 4141453235,1.7363530241|C,0.1960806469,0.7978058809,1.1559574138|H,-0. 8894193997,-2.4354213276,-0.5892286472|H,0.4738639414,-2.5731851725,1. 5214776988|H,1.2637044861,-0.4477209261,2.5566106134|H,0.6144518365,1. 727780426,1.545750566|C,-2.7160666647,-0.4765336706,-0.8675900478|C,-1 .6596826693,2.0956727396,0.1945951439|H,-2.5705215943,2.2211324014,-0. 3706692484|H,-1.2982669302,3.0195979038,0.6195614818|H,-3.0727281106,- 1.4066864621,-1.2868805142|H,-3.3938868507,0.3494393982,-1.0327123134| S,1.4184498845,0.3768650927,-0.7520410338|O,0.6702600396,-0.8198408289 ,-1.1683821593|O,2.7732366388,0.4717242801,-0.3053587631||Version=EM64 W-G09RevD.01|State=1-A|HF=0.0064407|RMSD=7.169e-010|RMSF=1.577e-005|Ze roPoint=0.1313654|Thermal=0.1415899|Dipole=-0.9723585,0.1408129,0.0191 624|DipoleDeriv=0.463037,-0.1616701,0.005159,0.0977937,0.031021,0.0398 91,0.1653251,-0.2786665,0.1631157,-0.0961432,-0.0059506,-0.0193742,-0. 0743483,0.110847,-0.0277399,-0.1824167,-0.0235196,-0.0850907,0.567476, 0.0616146,-0.1569834,-0.2877608,-0.1116698,-0.2778579,0.2175182,0.2817 065,0.5609782,-0.7535688,-0.3676302,-0.1910009,-0.1737275,-0.8303138,0 .011882,-0.2188497,-0.373728,-0.6491733,-0.0229739,0.1767643,-0.009082 4,0.4948583,0.9184301,0.0271276,-0.0353758,-0.0308643,0.032254,-0.5867 498,0.0027704,0.0882772,-0.2024211,-0.6577437,-0.0207391,0.4590312,0.4 777476,-0.5918332,0.0757235,0.0157856,0.0021344,0.0636743,0.2328702,0. 0775661,0.016692,0.13398,0.1270132,0.1724592,-0.0452121,0.0104181,-0.0 500032,0.309051,-0.1321529,-0.0312329,-0.0912396,0.1695935,0.1719125,- 0.0132864,0.1230406,-0.0013345,0.0646395,-0.0006823,0.0600446,-0.06244 93,0.2532602,0.1322333,0.1051034,0.0206527,0.0383688,0.2436169,0.10761 68,-0.0308345,0.0424938,0.1820157,-0.4635295,-0.0811066,-0.0445289,0.0 397773,-0.3594924,0.0104744,0.016991,-0.0261805,-0.3709277,-0.5129154, 0.1286022,0.0366397,0.0761933,-0.5990553,-0.0165082,-0.0123829,0.09641 84,-0.4457213,0.2225589,-0.1661856,-0.0189662,-0.0266207,0.1214743,-0. 0268704,0.0188669,-0.0982986,0.167128,0.1334235,0.0827608,-0.0089362,- 0.0216006,0.3376722,0.0384632,-0.0334582,0.0764019,0.1835981,0.1948832 ,0.0607805,0.0216527,0.1488656,0.253118,0.0861298,0.0483843,0.05102,0. 1995208,0.2599473,0.009649,0.0328891,-0.136096,0.0685639,-0.0854585,-0 .0109221,-0.0217489,0.1716443,2.0594504,0.5139325,-0.3007581,-0.288524 2,0.7864859,0.4154486,0.0424887,0.4071544,0.9813696,-0.6238406,0.01303 89,0.065846,0.1849262,-0.3591867,-0.2121483,-0.0713769,-0.3585365,-0.7 162454,-1.3934249,-0.3297691,0.3428208,0.117982,-0.5604026,-0.0144399, -0.4184879,-0.201665,-0.3324668|Polar=120.2835793,10.9552685,118.99236 61,19.4158131,4.3699399,77.638867|HyperPolar=265.691624,112.9619304,-2 9.1373662,-37.3295363,-361.7397505,-28.9872692,171.7445736,159.2020622 ,-52.7716631,-202.1924875|PG=C01 [X(C8H8O2S1)]|NImag=1||0.51522155,-0. 18018658,0.81530812,0.19992393,0.00857285,0.28384175,-0.07858503,-0.04 334971,-0.01833225,0.72700169,-0.05952107,-0.18589958,-0.06037003,-0.0 0877376,0.53505980,-0.02050575,-0.04870631,-0.09266852,0.31588866,0.08 116059,0.35131365,0.01070093,0.00245330,0.00384993,-0.10130097,0.07989 257,-0.00769621,0.38232653,0.00923335,-0.04139514,-0.00885433,0.087542 89,-0.18520331,0.01576432,-0.08874251,0.47425405,0.00457607,-0.0086273 4,0.01639509,-0.01989225,0.02153182,-0.05546988,0.29890543,0.08963006, 0.43254602,-0.00565936,0.00254332,-0.00733764,-0.01730054,0.01720214,- 0.02672478,-0.18834306,-0.01017008,-0.13061213,0.32402441,-0.00168731, -0.00201509,-0.00659527,0.02057227,-0.00429309,0.01649732,0.01670738,- 0.08159555,0.06450455,-0.00714894,0.60044612,-0.00386696,0.00085327,-0 .01186202,-0.01599458,0.01552238,-0.01697314,-0.19565157,-0.01848898,- 0.25292173,0.24713438,0.00678718,0.49317351,-0.01555892,0.02544518,-0. 01884590,-0.00515884,-0.00030387,-0.00166392,-0.00915405,-0.01774249,- 0.03036923,-0.09566637,-0.09156271,-0.03818106,0.32453327,0.02585677,- 0.01067582,0.03528252,-0.00209452,0.00011562,0.00652521,-0.01199556,0. 02541616,-0.10778136,-0.02541067,-0.24713275,-0.03167619,-0.00158739,0 .67584361,-0.01661145,0.01905864,-0.01378910,-0.00150511,0.00101190,-0 .00266265,-0.02304776,-0.02321393,-0.03421248,-0.04016907,-0.12016490, -0.10936214,0.21740890,-0.03068702,0.43233595,-0.18903949,0.00196607,- 0.08260881,-0.01565500,-0.01468763,-0.01822322,-0.01159081,-0.00434807 ,0.00762586,0.00857380,-0.00805917,-0.00121063,-0.08480526,0.08950147, -0.05199377,0.38990458,0.00261070,-0.05461540,-0.00539520,-0.01995978, -0.00324720,-0.01795319,-0.00265840,-0.01777238,0.02659560,-0.02305897 ,-0.08268531,-0.02637504,0.08830981,-0.31499266,0.15018066,-0.05176327 ,0.67312477,-0.09682593,0.00507852,-0.10451448,-0.02239703,-0.01001151 ,-0.00506545,0.00825355,0.01543434,-0.05544947,0.03746501,0.03440664,0 .05626762,-0.04927607,0.05260721,-0.12165434,0.22786876,-0.06392729,0. 26496542,-0.00139066,0.00109284,-0.00130503,0.00405348,0.01626630,0.00 449202,-0.04068717,-0.02772028,-0.01799136,-0.00350358,-0.01165329,-0. 01737571,0.00282825,-0.00005547,-0.00389559,0.00034600,-0.00009127,-0. 00043206,0.04782277,0.00187905,-0.00120904,0.00075053,0.00636998,-0.03 089033,-0.01122295,-0.02860170,-0.15487948,-0.08486190,-0.00269477,0.0 0136886,-0.00690975,0.00146943,-0.00232690,-0.00080569,0.00034064,0.00 104963,-0.00147193,0.02774631,0.19284314,-0.00011156,0.00070523,0.0008 4822,-0.00028422,-0.00248686,0.00479415,-0.01771450,-0.08222370,-0.091 78826,-0.01434835,-0.02044635,-0.02120349,-0.00450610,-0.00108392,-0.0 0026874,0.00005109,0.00081786,-0.00043401,0.03365701,0.10114850,0.1096 9938,0.00004060,-0.00017067,0.00040446,0.00216637,0.00178279,-0.003613 19,-0.00811285,0.01731817,-0.02089785,-0.05666027,0.05966550,-0.016408 45,0.00552002,-0.00679160,-0.00008075,0.00161468,-0.00042048,-0.003209 80,-0.00106312,-0.00050408,0.00038379,0.05944087,0.00011206,0.00003861 ,0.00012391,0.00012472,-0.00011331,-0.00045223,0.00826725,-0.00420691, 0.01167363,0.05814077,-0.17711877,0.05438961,0.00344549,-0.04137053,0. 00099405,-0.00079252,-0.00095922,-0.00217882,-0.00026921,0.00087210,0. 00013309,-0.06867921,0.22290084,-0.00022784,0.00008391,-0.00048281,-0. 00324002,-0.00125561,-0.00006272,-0.01836361,0.02140868,-0.01261105,-0 .02122016,0.05306245,-0.05984268,0.00225671,-0.00720867,0.00627615,-0. 00233057,-0.00235589,0.00222984,0.00028245,0.00047186,-0.00096073,0.04 064104,-0.06455289,0.06724540,0.00262058,-0.00048793,-0.00344570,0.000 02827,-0.00002703,0.00050900,0.00239317,-0.00010002,-0.00454124,-0.005 94767,-0.00637868,-0.01454654,-0.11977261,-0.00017250,-0.08660755,-0.0 0566120,0.01109183,-0.01636584,-0.00043368,-0.00017160,0.00000166,-0.0 0038025,-0.00034020,0.00068288,0.12854567,-0.00017004,-0.00208510,0.00 127246,-0.00005046,-0.00004700,-0.00001798,-0.00043102,-0.00256139,-0. 00101013,-0.01856805,-0.00608581,-0.02094665,0.00297637,-0.03369739,0. 00475138,0.01909713,-0.00861505,0.02247557,-0.00009929,0.00018123,-0.0 0045560,-0.00063181,-0.00019394,-0.00066002,-0.00350939,0.05357873,-0. 00246767,0.00136492,0.00177415,0.00018169,0.00003307,-0.00004849,-0.00 274064,-0.00125467,0.00240537,-0.01684702,-0.01187161,-0.01381143,-0.0 8607353,0.00757348,-0.14163528,-0.01651145,0.01009292,-0.01066994,0.00 028300,0.00008536,-0.00033013,0.00062148,-0.00038873,-0.00005642,0.121 40449,-0.00631404,0.16523303,-0.01804035,-0.01824060,-0.01761181,-0.00 191290,0.00129217,-0.00154909,0.00087107,0.00108263,-0.00215992,0.0042 1366,0.00191378,-0.00038361,0.00468130,-0.00095484,0.00121661,-0.06140 070,-0.05896483,-0.02603686,-0.00034219,-0.00031290,0.00013592,-0.0000 4115,-0.00004450,0.00005205,-0.00054838,0.00066240,0.00105961,0.075184 53,-0.00840422,0.00067260,-0.00547357,0.00036517,0.00027975,0.00043161 ,-0.00008113,0.00050311,-0.00079317,0.00134613,-0.00115667,0.00237330, -0.00639031,-0.04245327,-0.00196683,-0.06047197,-0.16739365,-0.0556683 5,0.00007563,-0.00012880,-0.00013800,-0.00015100,-0.00037523,-0.000085 59,0.00031038,-0.00034821,0.00048200,0.07124512,0.21234750,-0.01583035 ,-0.01229305,-0.00707961,-0.00151032,-0.00063723,-0.00016431,-0.001137 67,-0.00060084,0.00150580,-0.00449571,0.00081634,0.00063943,0.00242775 ,0.01046247,0.00651363,-0.02615359,-0.05831060,-0.05689095,0.00043630, 0.00017642,-0.00032053,0.00017117,0.00024601,0.00022988,0.00127098,0.0 0057016,-0.00061938,0.04244678,0.06461286,0.06535389,-0.01874831,-0.02 833930,-0.01862547,-0.44660725,-0.03800344,-0.21968620,-0.04090548,0.0 2157663,-0.01933931,0.00096833,0.00301525,0.00063101,0.00032110,-0.000 67117,0.00006493,-0.00104865,-0.00049924,-0.00067359,-0.00099095,0.000 56057,0.00016502,-0.00011719,-0.00033159,-0.00023596,0.00002957,0.0000 2036,0.00010397,-0.00002363,0.00018025,-0.00000420,0.67380759,-0.02389 067,-0.00924414,-0.01562976,-0.03733566,-0.06943328,-0.02430244,0.0231 9661,-0.00204710,0.01065364,0.00332494,-0.00074568,0.00254444,-0.00044 916,-0.00309240,-0.00023672,-0.00165466,-0.00132011,-0.00283593,0.0009 3585,-0.00108336,0.00022459,-0.00023366,0.00012352,0.00055629,-0.00006 409,0.00007600,0.00013107,-0.00069352,-0.00002615,-0.00017365,0.002732 96,0.41699152,-0.01826693,-0.01926950,-0.00909504,-0.21839199,-0.02507 420,-0.18119772,-0.02083775,0.01186472,-0.00357487,0.00117004,0.001475 47,0.00233227,0.00003822,-0.00179098,-0.00015609,-0.00185202,-0.000458 10,-0.00044641,-0.00011643,-0.00001154,-0.00001654,0.00007103,-0.00004 247,-0.00007283,0.00002382,0.00002409,0.00000261,-0.00011533,0.0000670 0,-0.00015589,0.29463846,0.07154870,0.30527392,-0.16865293,0.20221633, -0.03212721,0.01078270,0.00245159,0.00480182,-0.00197417,0.00042137,-0 .00343967,0.00294126,0.00234233,0.00295369,-0.00246288,-0.00590417,-0. 00169299,-0.03231719,0.03315130,-0.02025219,0.00021365,-0.00045240,-0. 00006737,-0.00008548,-0.00012876,0.00017458,0.00015533,0.00051076,-0.0 0000917,-0.00155358,0.00026696,-0.00040406,-0.00190196,-0.00355148,-0. 00252230,0.42741005,0.20138349,-0.45591618,0.05391934,-0.00073125,-0.0 5381857,-0.01170622,-0.00021065,-0.00254934,-0.00089012,-0.00087530,-0 .00146062,-0.00082621,-0.00080397,0.00409996,-0.00010727,0.03039690,-0 .01190345,0.01473203,0.00049432,-0.00028529,0.00016259,0.00002038,0.00 025300,-0.00013241,0.00007638,-0.00010047,-0.00023035,0.00005548,-0.00 048656,-0.00004375,0.00227074,-0.00431085,0.00051683,-0.19104976,0.736 55542,-0.03166533,0.05444503,-0.06693334,0.00352860,-0.01039022,0.0058 0464,-0.00156908,0.00000892,-0.00275220,0.00204790,0.00174291,0.002707 78,-0.00206910,-0.00396027,-0.00033094,-0.02117309,0.01826989,-0.00445 463,0.00026582,-0.00029884,-0.00010421,0.00003665,0.00001138,-0.000001 86,0.00019942,0.00020492,-0.00015630,-0.00066023,0.00009538,-0.0007334 9,-0.00141037,-0.00291991,-0.00017625,0.15844367,-0.00405528,0.2283490 2,-0.01990089,0.01550772,-0.01408842,-0.00104811,0.00073349,0.00156330 ,0.00021124,-0.00049832,0.00075885,-0.00069585,-0.00074049,-0.00092652 ,-0.00008999,0.00164785,-0.00034717,0.00237867,0.00117354,-0.00235346, -0.00000366,0.00005654,0.00009884,0.00002116,0.00007138,-0.00004865,-0 .00021316,0.00006835,-0.00005010,0.00006906,-0.00003222,-0.00002402,-0 .00028803,-0.00010478,-0.00012221,-0.17221972,0.01772009,-0.08151466,0 .19911843,0.02849637,-0.01020590,0.01497491,0.00034357,-0.00112715,0.0 0057202,0.00035285,-0.00016434,0.00058747,-0.00048984,-0.00025845,-0.0 0056513,0.00038564,0.00082182,0.00015167,0.00175259,-0.00219395,-0.000 24347,-0.00005070,0.00004274,-0.00000990,0.00001395,-0.00003477,-0.000 00239,-0.00008241,-0.00004422,0.00008741,-0.00005237,-0.00001996,-0.00 006930,0.00009740,-0.00159070,-0.00019089,0.01613197,-0.03613619,0.011 29943,-0.03180725,0.05025635,-0.01115285,0.00729833,-0.00001229,0.0016 9673,0.00089154,-0.00222666,-0.00011774,-0.00012450,-0.00000839,0.0000 6264,0.00012462,0.00021998,0.00039673,-0.00062797,0.00047688,-0.003308 06,-0.00047988,0.00472495,0.00009173,0.00002998,-0.00001581,-0.0000125 8,0.00000541,0.00000925,0.00033380,-0.00013346,-0.00027744,0.00000313, -0.00006880,-0.00004796,-0.00010778,-0.00021808,-0.00015471,-0.0823366 8,0.01231032,-0.09150690,0.10920377,-0.01481604,0.08908510,0.00776832, 0.01195404,0.00339392,0.00174164,0.00111720,-0.00413178,-0.00001170,0. 00020484,0.00005189,0.00001262,0.00015998,0.00025369,0.00004616,-0.000 43671,0.00005626,-0.00177710,0.00043667,0.00105754,0.00005693,0.000080 14,-0.00008532,0.00001038,-0.00001615,-0.00001059,0.00008424,-0.000012 92,-0.00002001,-0.00044918,0.00055322,-0.00041785,0.00003137,-0.000019 69,0.00022065,-0.05868730,-0.05800182,-0.02378044,-0.00850479,-0.01473 222,-0.01406034,0.06010619,-0.00050770,-0.04227231,-0.00978453,0.00190 120,-0.00216386,-0.00075202,-0.00020906,-0.00014634,-0.00071543,0.0003 9423,0.00054107,0.00059421,-0.00041054,-0.00099842,-0.00009420,-0.0003 4447,-0.00070942,0.00008625,0.00008242,-0.00011404,-0.00007651,0.00000 886,-0.00007611,0.00003266,0.00009037,0.00006820,0.00011963,0.00060783 ,0.00009949,0.00035745,0.00031738,0.00027781,0.00025054,-0.05582408,-0 .17319823,-0.06366368,-0.00415445,0.00026539,-0.00441824,0.05842650,0. 21840656,0.00004799,-0.00224300,0.00624061,-0.00385433,-0.00077378,0.0 0569572,0.00032080,0.00001439,0.00014387,-0.00025692,-0.00021961,-0.00 049018,-0.00019087,0.00066880,-0.00016713,0.00176479,0.00034182,-0.002 17219,-0.00017959,-0.00004102,0.00009884,-0.00000225,-0.00003419,0.000 00861,-0.00012265,0.00008328,0.00017704,-0.00040252,0.00034970,0.00022 508,0.00025076,-0.00012647,-0.00024569,-0.02306281,-0.06522842,-0.0689 8301,-0.01195066,-0.01119992,-0.00155316,0.03718492,0.07827882,0.06150 753,0.00000218,0.00108762,-0.00429220,-0.01782501,-0.02549541,-0.01939 141,-0.00232516,-0.00016281,-0.00025410,0.00072943,0.00019037,0.000848 26,-0.00010713,-0.00082280,-0.00000254,-0.00038291,-0.00015205,-0.0003 8248,-0.00053813,0.00057278,-0.00025481,0.00006133,0.00010131,-0.00003 401,-0.00002410,0.00000686,-0.00003103,-0.00006278,-0.00003825,-0.0001 2922,-0.05518178,-0.05250774,-0.02028954,0.00001875,0.00030173,0.00026 360,0.00012506,-0.00006206,-0.00011710,-0.00017081,-0.00010656,0.00019 625,0.07004979,0.00028726,-0.00008668,-0.00181478,-0.01128065,-0.00536 671,-0.00857111,-0.00090455,0.00156909,0.00026927,0.00061443,-0.000283 35,0.00053963,-0.00001905,-0.00044958,-0.00009818,0.00014736,0.0000844 0,-0.00012049,0.00035111,0.00019246,0.00027698,0.00005887,0.00018846,- 0.00002978,-0.00006989,-0.00001159,-0.00002896,-0.00002426,-0.00003926 ,-0.00002858,-0.05526554,-0.17788315,-0.06325481,-0.00014568,0.0003704 4,0.00000409,0.00034477,0.00004919,0.00013448,-0.00020530,-0.00024182, -0.00001848,0.06609071,0.20499970,-0.00474780,-0.00166552,0.00561570,- 0.01595379,-0.01599266,-0.00579931,0.00011001,0.00064418,-0.00296985,0 .00011366,-0.00002318,-0.00002502,0.00002518,-0.00014282,-0.00009599,0 .00043856,0.00000061,-0.00050793,-0.00035375,0.00013084,0.00026790,-0. 00020531,0.00005303,0.00008926,-0.00005548,0.00000686,0.00001983,-0.00 016643,-0.00001975,0.00013090,-0.02082994,-0.06185218,-0.06763244,0.00 013252,0.00023547,-0.00029980,-0.00005349,-0.00007514,0.00028768,0.000 25509,0.00000903,-0.00046306,0.04241103,0.08026960,0.06405222,-0.00199 534,-0.00078195,0.00062582,-0.02957838,0.02189917,-0.01381161,-0.00065 845,0.00092855,-0.00471947,-0.00025190,0.00044199,0.00012098,0.0000898 8,-0.00003523,-0.00010262,0.00025815,0.00016324,0.00011247,0.00002154, -0.00015036,0.00006603,-0.00019461,0.00008441,-0.00004198,-0.00004157, -0.00000781,-0.00004099,-0.00001360,-0.00006346,0.00001756,-0.10956018 ,0.08943307,-0.01476267,-0.00089187,-0.00032977,-0.00049571,0.00054165 ,-0.00051120,0.00010213,0.00003654,-0.00016128,-0.00019417,0.00584724, 0.00000967,-0.00153077,0.13590646,-0.00074346,0.00065473,0.00022931,0. 00857077,0.00242436,0.00325476,0.00117911,-0.00073015,-0.00057370,-0.0 0120324,-0.00026730,-0.00110333,0.00023259,0.00133831,0.00010806,0.000 05118,-0.00056581,0.00073039,-0.00002926,-0.00011032,-0.00005733,-0.00 004893,-0.00012434,0.00003365,0.00007315,-0.00001267,-0.00002965,0.000 06243,0.00007681,0.00000030,0.09129705,-0.14692048,0.02389017,-0.00035 517,-0.00093414,-0.00029748,0.00005859,0.00026567,0.00006141,0.0002474 1,0.00022502,0.00011097,0.01111398,-0.02270910,-0.00163996,-0.11074091 ,0.16712962,0.00062069,0.00057490,-0.00293753,-0.01841540,0.01069064,- 0.00104132,-0.00416910,-0.00164229,0.00518781,0.00078224,0.00001935,0. 00024843,-0.00012883,-0.00035474,0.00015724,0.00019513,0.00018218,-0.0 0022737,0.00007041,0.00013002,-0.00005396,0.00034866,0.00001376,-0.000 17799,-0.00002981,-0.00000569,0.00000485,0.00004469,-0.00000801,-0.000 01699,-0.01377381,0.02293429,-0.04408603,-0.00031111,-0.00024352,-0.00 035927,0.00012678,-0.00027717,0.00030082,-0.00015123,-0.00008942,0.000 24261,0.00110251,-0.00755781,0.00753986,0.03480905,-0.02441834,0.03446 099,-0.01860371,0.00473281,0.00361747,-0.00257761,-0.00119578,0.000236 01,-0.01160904,-0.01238405,0.00848032,-0.00178089,0.00248945,-0.003125 97,0.00110390,-0.01142005,0.00895886,-0.00332102,0.00238997,-0.0074766 1,-0.00100041,-0.00115345,0.00035323,0.00121729,-0.00147045,0.00041090 ,0.00155869,0.00009034,0.00088579,0.00212498,0.00287720,0.00221323,0.0 0116423,0.00017784,0.00050428,0.00016848,-0.00198127,0.00072568,-0.000 44707,0.00029169,-0.00077114,0.00023613,0.00099505,0.00046151,-0.00030 142,-0.00066300,-0.00027928,-0.00059796,0.00040191,0.00004592,0.575443 05,0.00537683,-0.00078878,-0.00412507,0.00382899,-0.00161594,-0.001727 59,-0.02732706,-0.02499617,0.04191955,-0.02001810,-0.01983675,-0.02980 948,0.00141264,0.04140540,0.00359023,-0.01515449,-0.02317515,0.0383773 8,-0.00157071,0.00067641,0.00212463,-0.00009339,0.00039881,-0.00018309 ,0.00001074,0.00011881,-0.00103141,0.00460962,-0.00118537,-0.00689777, -0.00079523,0.00007049,-0.00073230,0.00009300,0.00004939,0.00063443,-0 .00039248,-0.00017759,0.00024148,0.00056497,0.00026967,-0.00023712,0.0 0013194,0.00039129,0.00028060,0.00002247,-0.00045606,0.00049202,0.2135 7942,0.25295008,0.01526126,-0.00274890,-0.00047513,0.00389316,0.000409 68,-0.00129310,-0.01173536,-0.00910040,0.03577523,-0.01568768,-0.01359 888,-0.02622098,0.00492527,0.04633981,-0.01655622,-0.01187062,-0.01338 412,0.01458951,0.00103824,0.00082051,-0.00032588,0.00117467,0.00001001 ,-0.00083231,0.00165918,0.00035677,-0.00187106,0.00329081,-0.00439488, -0.00693002,-0.00016855,-0.00086159,-0.00080317,-0.00158040,0.00120723 ,-0.00121933,0.00017377,0.00001382,0.00072495,0.00014723,-0.00041532,- 0.00001929,-0.00005096,0.00012935,0.00008132,-0.00011560,-0.00001875,0 .00055404,0.17587186,0.06568221,0.13359551,-0.00367406,0.00248303,0.00 494836,-0.02762591,0.00563291,0.00996215,0.01909775,0.02524992,-0.0690 7131,0.03666534,0.02375617,0.05701207,-0.00366007,-0.05650956,-0.00231 748,0.01531740,0.02002613,-0.04157517,-0.00550024,-0.00563500,0.002132 14,-0.00280337,0.00062048,0.00176483,-0.00151700,-0.00000070,0.0011409 3,-0.00185570,-0.00010669,0.00188524,-0.00041878,0.00060718,0.00082186 ,0.00001846,-0.00005708,-0.00024971,0.00043697,0.00000021,-0.00032913, -0.00026993,-0.00034551,0.00009832,-0.00011170,0.00037545,0.00044917,0 .00080094,0.00005240,-0.00126255,-0.11880385,-0.10741394,-0.02186401,0 .10704015,-0.00057778,-0.00041740,0.00230728,-0.00597431,0.00510359,0. 00119317,0.02907752,0.01662336,-0.06295476,0.02665301,0.02217480,0.052 54381,-0.00346959,-0.05091937,-0.00285219,0.01236419,0.01418355,-0.045 42759,-0.00580952,-0.00610078,0.00173506,-0.00152694,-0.00010397,0.000 98660,-0.00056739,-0.00007722,0.00113176,-0.00146275,0.00008312,0.0014 7487,0.00173215,0.00011552,0.00110167,-0.00026490,-0.00038798,-0.00088 101,0.00030321,0.00024200,-0.00028052,-0.00016542,-0.00008463,0.000254 32,-0.00024594,-0.00064951,-0.00015650,-0.00014387,0.00064492,-0.00044 685,-0.17112376,-0.21280284,-0.06309080,0.11355489,0.22100335,0.000507 93,-0.00219450,-0.00417332,0.01441944,-0.00388354,-0.00273397,-0.00622 604,-0.00727853,0.01451530,-0.00964927,-0.00413560,-0.04027954,0.00258 483,0.01996326,-0.00422723,-0.00376260,-0.01469011,0.01117410,0.001060 89,0.00159225,-0.00007520,0.00084273,-0.00041468,-0.00076692,0.0005636 0,-0.00003943,0.00023503,0.00155183,0.00056934,-0.00130294,-0.00072806 ,0.00026583,0.00021205,0.00109022,-0.00002420,0.00111117,-0.00043182,- 0.00016433,-0.00017429,0.00014366,0.00041256,-0.00013048,0.00030856,-0 .00021063,-0.00036550,-0.00012890,-0.00011294,0.00020893,-0.05737105,- 0.08853590,-0.06368055,0.06330580,0.10938086,0.09039362,0.00349418,0.0 0007362,0.00185669,-0.00059813,-0.00026239,-0.00045531,0.00107321,-0.0 0168843,0.00288527,-0.00231705,-0.00402232,-0.00127990,-0.00268848,0.0 0785211,0.00066821,-0.01139263,-0.00178355,0.01249602,0.00011089,0.000 60094,0.00032747,-0.00063420,0.00110475,-0.00051194,-0.00087620,0.0000 4915,-0.00088902,-0.00090011,-0.00148072,-0.00076179,-0.00053053,0.000 09700,-0.00021134,-0.00096199,0.00132120,-0.00092340,0.00050895,-0.000 07792,0.00042297,-0.00025950,-0.00076009,-0.00010846,0.00019754,0.0002 9852,0.00024034,0.00028144,-0.00021988,0.00009616,-0.42397329,-0.05686 246,-0.14435727,-0.01313943,0.00764350,-0.00808174,0.45260467,0.000454 19,0.00015285,0.00061103,-0.00007063,0.00023684,0.00001295,0.00003517, -0.00011825,0.00084202,-0.00058040,0.00040419,0.00055320,-0.00093835,- 0.00093317,0.00038113,0.00165757,0.00170669,-0.00204312,0.00030429,-0. 00009809,-0.00035018,0.00038305,-0.00009816,-0.00017005,0.00031846,-0. 00014249,0.00004770,-0.00078070,-0.00044914,0.00033812,0.00010518,0.00 004213,0.00008530,0.00009014,0.00015950,-0.00025047,0.00004452,0.00000 980,0.00006958,-0.00015459,-0.00014742,0.00002005,-0.00000339,-0.00012 393,-0.00006268,-0.00005688,0.00007062,0.00000652,-0.02662999,-0.01129 634,-0.00735481,-0.02229212,-0.00862937,-0.01050012,0.04811521,0.01925 292,0.00134162,-0.00028773,-0.00069384,0.00016428,-0.00037612,-0.00020 070,-0.00043367,-0.00198836,0.00328610,-0.00142830,-0.00238290,-0.0025 9923,0.00124136,0.00589498,-0.00064156,0.00305344,-0.00315374,0.008538 71,-0.00002892,0.00028712,0.00018929,-0.00026528,0.00041002,-0.0002195 9,-0.00093483,-0.00016226,-0.00037565,-0.00071581,-0.00036422,-0.00033 621,-0.00027090,0.00029776,-0.00000748,0.00021028,0.00040437,0.0000387 6,-0.00001393,-0.00007288,0.00014830,-0.00010740,-0.00013221,-0.000115 74,0.00009927,0.00010990,0.00007417,0.00009027,-0.00016713,-0.00000475 ,-0.13374013,-0.02006330,-0.06509519,-0.00685012,0.00398202,0.00005815 ,0.13858758,0.01776368,0.05795670||0.00001653,-0.00000354,0.00001384,- 0.00001423,0.00000693,-0.00001360,0.00001369,0.00000066,0.00000467,0.0 0000603,-0.00001160,-0.00000638,-0.00000368,0.00005927,-0.00003056,-0. 00002233,-0.00004275,0.00000676,-0.00000644,-0.00000892,0.00000269,-0. 00000437,0.00000077,0.00000243,-0.00000107,0.00000170,-0.00000058,0.00 000668,-0.00000932,-0.00001395,-0.00000039,-0.00000088,0.00000253,-0.0 0000170,0.00000259,0.00000068,0.00000027,-0.00000012,0.00000048,-0.000 00013,-0.00000053,-0.00000005,0.00000006,0.00000006,0.00000020,0.00000 002,0.00000007,0.00000027,-0.00000006,-0.00001892,0.00006170,0.0000049 3,0.00002488,-0.00000633,0.00000621,-0.00000035,-0.00002479|||@ REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 13:07:12 2018.