Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3720. 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 16-Nov-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=H:\Desktop\TS comp\EX3\DA_endo_split_TSPM6.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 -1.39328 0.4483 0.07144 C -2.54711 0.79208 0.72233 C -2.78615 2.15268 1.19936 C -1.8621 3.14329 0.99491 H -3.33832 -1.24375 0.72989 H -0.77052 1.15973 -0.45277 C -3.52163 -0.23358 1.09401 C -3.95602 2.39211 2.03754 H -1.8716 4.06583 1.5634 C -4.82969 1.40333 2.33917 C -4.60457 0.05735 1.85153 H -4.10265 3.40893 2.40275 H -5.71081 1.58165 2.95124 H -5.33423 -0.70625 2.12067 O -0.24842 2.31089 2.01298 O -0.17286 -0.17975 2.82342 S 0.06119 0.89813 1.92674 H -1.16768 3.15676 0.16116 H -1.17486 -0.57505 -0.19859 Add virtual bond connecting atoms O15 and C4 Dist= 3.93D+00. Add virtual bond connecting atoms O15 and H18 Dist= 4.22D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3686 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0811 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.0807 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4615 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.4628 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.37 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.4589 calculate D2E/DX2 analytically ! ! R8 R(4,9) 1.0837 calculate D2E/DX2 analytically ! ! R9 R(4,15) 2.0817 calculate D2E/DX2 analytically ! ! R10 R(4,18) 1.0851 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.0893 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.3532 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.3535 calculate D2E/DX2 analytically ! ! R14 R(8,12) 1.0903 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.4492 calculate D2E/DX2 analytically ! ! R16 R(10,13) 1.0876 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0899 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.4489 calculate D2E/DX2 analytically ! ! R19 R(15,18) 2.2338 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4215 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 123.4316 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 121.8086 calculate D2E/DX2 analytically ! ! A3 A(6,1,19) 112.6795 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.8008 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 120.4215 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 117.4423 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.9385 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 118.1296 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 120.5249 calculate D2E/DX2 analytically ! ! A10 A(3,4,9) 122.0961 calculate D2E/DX2 analytically ! ! A11 A(3,4,15) 99.2492 calculate D2E/DX2 analytically ! ! A12 A(3,4,18) 123.7282 calculate D2E/DX2 analytically ! ! A13 A(9,4,15) 95.2009 calculate D2E/DX2 analytically ! ! A14 A(9,4,18) 113.4601 calculate D2E/DX2 analytically ! ! A15 A(2,7,5) 116.9472 calculate D2E/DX2 analytically ! ! A16 A(2,7,11) 121.6431 calculate D2E/DX2 analytically ! ! A17 A(5,7,11) 121.4093 calculate D2E/DX2 analytically ! ! A18 A(3,8,10) 121.718 calculate D2E/DX2 analytically ! ! A19 A(3,8,12) 116.9573 calculate D2E/DX2 analytically ! ! A20 A(10,8,12) 121.3212 calculate D2E/DX2 analytically ! ! A21 A(8,10,11) 120.215 calculate D2E/DX2 analytically ! ! A22 A(8,10,13) 121.9111 calculate D2E/DX2 analytically ! ! A23 A(11,10,13) 117.8731 calculate D2E/DX2 analytically ! ! A24 A(7,11,10) 120.8212 calculate D2E/DX2 analytically ! ! A25 A(7,11,14) 121.5575 calculate D2E/DX2 analytically ! ! A26 A(10,11,14) 117.6208 calculate D2E/DX2 analytically ! ! A27 A(4,15,17) 121.7661 calculate D2E/DX2 analytically ! ! A28 A(17,15,18) 114.0689 calculate D2E/DX2 analytically ! ! A29 A(15,17,16) 131.8094 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -23.4911 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 163.3301 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,3) 174.1199 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,7) 0.9411 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) 0.8167 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,8) -171.8981 calculate D2E/DX2 analytically ! ! D7 D(7,2,3,4) 174.1897 calculate D2E/DX2 analytically ! ! D8 D(7,2,3,8) 1.4749 calculate D2E/DX2 analytically ! ! D9 D(1,2,7,5) -6.8373 calculate D2E/DX2 analytically ! ! D10 D(1,2,7,11) 173.3843 calculate D2E/DX2 analytically ! ! D11 D(3,2,7,5) 179.6937 calculate D2E/DX2 analytically ! ! D12 D(3,2,7,11) -0.0848 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,9) -162.25 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,15) -60.0954 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,18) 28.0832 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,9) 10.2906 calculate D2E/DX2 analytically ! ! D17 D(8,3,4,15) 112.4452 calculate D2E/DX2 analytically ! ! D18 D(8,3,4,18) -159.3762 calculate D2E/DX2 analytically ! ! D19 D(2,3,8,10) -2.1188 calculate D2E/DX2 analytically ! ! D20 D(2,3,8,12) 178.5504 calculate D2E/DX2 analytically ! ! D21 D(4,3,8,10) -174.8649 calculate D2E/DX2 analytically ! ! D22 D(4,3,8,12) 5.8043 calculate D2E/DX2 analytically ! ! D23 D(3,4,15,17) 40.6522 calculate D2E/DX2 analytically ! ! D24 D(9,4,15,17) 164.3896 calculate D2E/DX2 analytically ! ! D25 D(2,7,11,10) -0.7861 calculate D2E/DX2 analytically ! ! D26 D(2,7,11,14) 179.4786 calculate D2E/DX2 analytically ! ! D27 D(5,7,11,10) 179.4453 calculate D2E/DX2 analytically ! ! D28 D(5,7,11,14) -0.29 calculate D2E/DX2 analytically ! ! D29 D(3,8,10,11) 1.2933 calculate D2E/DX2 analytically ! ! D30 D(3,8,10,13) -179.0579 calculate D2E/DX2 analytically ! ! D31 D(12,8,10,11) -179.4051 calculate D2E/DX2 analytically ! ! D32 D(12,8,10,13) 0.2438 calculate D2E/DX2 analytically ! ! D33 D(8,10,11,7) 0.1911 calculate D2E/DX2 analytically ! ! D34 D(8,10,11,14) 179.9366 calculate D2E/DX2 analytically ! ! D35 D(13,10,11,7) -179.4717 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,14) 0.2738 calculate D2E/DX2 analytically ! ! D37 D(4,15,17,16) -102.1263 calculate D2E/DX2 analytically ! ! D38 D(18,15,17,16) -133.7286 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.393285 0.448298 0.071435 2 6 0 -2.547107 0.792077 0.722327 3 6 0 -2.786152 2.152676 1.199358 4 6 0 -1.862099 3.143288 0.994905 5 1 0 -3.338323 -1.243749 0.729887 6 1 0 -0.770522 1.159732 -0.452769 7 6 0 -3.521626 -0.233580 1.094014 8 6 0 -3.956022 2.392109 2.037540 9 1 0 -1.871603 4.065835 1.563404 10 6 0 -4.829695 1.403333 2.339166 11 6 0 -4.604566 0.057351 1.851533 12 1 0 -4.102647 3.408927 2.402752 13 1 0 -5.710814 1.581649 2.951238 14 1 0 -5.334232 -0.706247 2.120665 15 8 0 -0.248425 2.310891 2.012977 16 8 0 -0.172856 -0.179749 2.823416 17 16 0 0.061188 0.898134 1.926740 18 1 0 -1.167684 3.156758 0.161158 19 1 0 -1.174862 -0.575051 -0.198585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368631 0.000000 3 C 2.473295 1.461482 0.000000 4 C 2.887135 2.464088 1.370032 0.000000 5 H 2.660781 2.184186 3.472895 4.636331 0.000000 6 H 1.081092 2.161544 2.788947 2.687340 3.710660 7 C 2.457735 1.462809 2.499247 3.763920 1.089325 8 C 3.769826 2.504981 1.458929 2.456801 3.912924 9 H 3.942250 3.446913 2.151536 1.083686 5.571149 10 C 4.226536 2.863217 2.456979 3.693387 3.438170 11 C 3.692413 2.459281 2.849973 4.216390 2.134086 12 H 4.641229 3.477274 2.181624 2.659446 5.003006 13 H 5.312138 3.949748 3.456704 4.591140 4.306506 14 H 4.589486 3.459536 3.938903 5.304900 2.491350 15 O 2.923960 3.042452 2.669656 2.081658 4.881522 16 O 3.075271 3.316036 3.860970 4.152056 3.941465 17 S 2.400000 2.874903 3.195357 3.099688 4.192469 18 H 2.719320 2.794537 2.169212 1.085140 4.939595 19 H 1.080677 2.144802 3.462801 3.965193 2.447403 6 7 8 9 10 6 H 0.000000 7 C 3.449989 0.000000 8 C 4.227032 2.823683 0.000000 9 H 3.704426 4.629025 2.714952 0.000000 10 C 4.932659 2.437403 1.353499 4.054754 0.000000 11 C 4.607053 1.353232 2.430289 4.860046 1.449185 12 H 4.931119 3.913853 1.090320 2.472567 2.134256 13 H 6.014296 3.396599 2.137986 4.778787 1.087566 14 H 5.561644 2.136110 3.392076 5.922255 2.180052 15 O 2.770859 4.246489 3.708568 2.432417 4.681676 16 O 3.589541 3.769349 4.641595 4.743243 4.942347 17 S 2.534214 3.848476 4.287449 3.728542 4.934172 18 H 2.126678 4.231508 3.446785 1.813345 4.607445 19 H 1.799325 2.700873 4.641028 5.012772 4.869496 11 12 13 14 15 11 C 0.000000 12 H 3.433486 0.000000 13 H 2.180967 2.495193 0.000000 14 H 1.089920 4.304768 2.462952 0.000000 15 O 4.907186 4.026492 5.590154 5.914402 0.000000 16 O 4.543218 5.338428 5.812731 5.235538 2.620269 17 S 4.741501 4.885509 5.901932 5.632247 1.448855 18 H 4.927053 3.701667 5.559276 6.010208 2.233778 19 H 4.045465 5.586677 5.928541 4.764084 3.752060 16 17 18 19 16 O 0.000000 17 S 1.421491 0.000000 18 H 4.382874 3.119101 0.000000 19 H 3.208235 2.866200 3.749116 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.620763 -0.687776 1.551350 2 6 0 0.525314 -0.367163 0.875433 3 6 0 0.767895 0.981372 0.366966 4 6 0 -0.144603 1.983793 0.565682 5 1 0 1.299544 -2.409409 0.897013 6 1 0 -1.229211 0.039455 2.070664 7 6 0 1.485312 -1.408449 0.509459 8 6 0 1.926171 1.193724 -0.494298 9 1 0 -0.136586 2.894486 -0.021641 10 6 0 2.786760 0.191595 -0.789398 11 6 0 2.558383 -1.142230 -0.270851 12 1 0 2.075304 2.201623 -0.882495 13 1 0 3.659438 0.349904 -1.418820 14 1 0 3.277359 -1.917345 -0.535798 15 8 0 -1.781105 1.144705 -0.409557 16 8 0 -1.890071 -1.361147 -1.167605 17 16 0 -2.100907 -0.263311 -0.289574 18 1 0 -0.825492 2.020131 1.409838 19 1 0 -0.843255 -1.703525 1.845654 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6612179 0.7913345 0.6770839 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.1248684718 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) = -0.463832117742E-02 A.U. after 23 cycles NFock= 22 Conv=0.32D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.37D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.44D-03 Max=1.10D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.17D-03 Max=1.31D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.90D-04 Max=4.79D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.80D-05 Max=7.27D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.83D-05 Max=2.57D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.94D-06 Max=9.19D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.03D-06 Max=1.99D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.68D-07 Max=5.78D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.32D-07 Max=1.17D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 18 RMS=2.65D-08 Max=2.58D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.25D-09 Max=4.42D-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 -- -1.17016 -1.09736 -1.08621 -1.01420 -0.98807 Alpha occ. eigenvalues -- -0.90151 -0.84397 -0.77112 -0.74726 -0.71359 Alpha occ. eigenvalues -- -0.63153 -0.60837 -0.58994 -0.56493 -0.54371 Alpha occ. eigenvalues -- -0.53563 -0.52583 -0.51806 -0.51113 -0.49510 Alpha occ. eigenvalues -- -0.47771 -0.45386 -0.44221 -0.43201 -0.42784 Alpha occ. eigenvalues -- -0.39817 -0.37672 -0.34296 -0.30978 Alpha virt. eigenvalues -- -0.03208 -0.01192 0.02047 0.03333 0.04424 Alpha virt. eigenvalues -- 0.09430 0.10459 0.14298 0.14502 0.16055 Alpha virt. eigenvalues -- 0.17093 0.18451 0.18961 0.19537 0.20868 Alpha virt. eigenvalues -- 0.20981 0.21440 0.21592 0.21642 0.22484 Alpha virt. eigenvalues -- 0.22669 0.22818 0.23539 0.28512 0.29478 Alpha virt. eigenvalues -- 0.30022 0.30664 0.33644 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.526816 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.809604 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.145296 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.103654 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.839389 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829230 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.239950 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.080898 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850683 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.208166 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.063730 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857149 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.847236 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857880 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.632346 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.607513 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.820289 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852525 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.827644 Mulliken charges: 1 1 C -0.526816 2 C 0.190396 3 C -0.145296 4 C -0.103654 5 H 0.160611 6 H 0.170770 7 C -0.239950 8 C -0.080898 9 H 0.149317 10 C -0.208166 11 C -0.063730 12 H 0.142851 13 H 0.152764 14 H 0.142120 15 O -0.632346 16 O -0.607513 17 S 1.179711 18 H 0.147475 19 H 0.172356 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.183690 2 C 0.190396 3 C -0.145296 4 C 0.193138 7 C -0.079339 8 C 0.061952 10 C -0.055402 11 C 0.078389 15 O -0.632346 16 O -0.607513 17 S 1.179711 APT charges: 1 1 C -0.526816 2 C 0.190396 3 C -0.145296 4 C -0.103654 5 H 0.160611 6 H 0.170770 7 C -0.239950 8 C -0.080898 9 H 0.149317 10 C -0.208166 11 C -0.063730 12 H 0.142851 13 H 0.152764 14 H 0.142120 15 O -0.632346 16 O -0.607513 17 S 1.179711 18 H 0.147475 19 H 0.172356 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.183690 2 C 0.190396 3 C -0.145296 4 C 0.193138 7 C -0.079339 8 C 0.061952 10 C -0.055402 11 C 0.078389 15 O -0.632346 16 O -0.607513 17 S 1.179711 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1947 Y= 1.3829 Z= 2.2458 Tot= 2.6446 N-N= 3.401248684718D+02 E-N=-6.088406272365D+02 KE=-3.438052468299D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 97.680 -4.963 123.499 -20.017 2.159 51.158 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 0.002745590 0.000585022 0.001700918 2 6 -0.001112243 0.000247061 -0.000818461 3 6 0.001918153 0.000450589 0.000354354 4 6 -0.002590166 0.001097316 -0.001007076 5 1 0.000018685 -0.000049679 -0.000035434 6 1 -0.000643768 0.000375905 -0.001528729 7 6 0.000105354 0.000141668 0.000057158 8 6 0.000551602 -0.000401681 0.001491377 9 1 -0.001204348 0.000867036 -0.001152109 10 6 0.000091145 0.000148710 -0.000087364 11 6 0.000045675 -0.000071657 0.000032536 12 1 -0.000016249 0.000026496 -0.000044368 13 1 -0.000118291 0.000046091 -0.000102177 14 1 -0.000021141 -0.000025613 -0.000000779 15 8 0.000160300 -0.001332805 -0.001034304 16 8 0.000065667 -0.000404140 0.000865719 17 16 -0.001766472 0.000691417 -0.001180040 18 1 0.002034639 -0.002030548 0.002832014 19 1 -0.000264132 -0.000361190 -0.000343231 ------------------------------------------------------------------- Cartesian Forces: Max 0.002832014 RMS 0.001028417 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006555272 RMS 0.001253122 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04309 0.00558 0.00696 0.00854 0.01072 Eigenvalues --- 0.01404 0.01725 0.01957 0.02260 0.02300 Eigenvalues --- 0.02505 0.02682 0.02863 0.03042 0.03245 Eigenvalues --- 0.03411 0.06019 0.07113 0.07941 0.08554 Eigenvalues --- 0.09218 0.10318 0.10786 0.10940 0.11153 Eigenvalues --- 0.11252 0.13236 0.14792 0.14944 0.16418 Eigenvalues --- 0.18415 0.23305 0.25595 0.26232 0.26263 Eigenvalues --- 0.26941 0.27240 0.27414 0.28014 0.28063 Eigenvalues --- 0.28635 0.40212 0.41276 0.42820 0.45397 Eigenvalues --- 0.49022 0.57702 0.64303 0.67567 0.70749 Eigenvalues --- 0.80520 Eigenvectors required to have negative eigenvalues: R9 D1 D15 D2 D18 1 0.70097 0.31404 -0.28262 0.25396 -0.23791 R19 R18 A29 R1 D4 1 0.18774 -0.15946 0.14653 -0.12592 -0.10961 RFO step: Lambda0=4.681548176D-05 Lambda=-1.51721233D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04091385 RMS(Int)= 0.00119121 Iteration 2 RMS(Cart)= 0.00149927 RMS(Int)= 0.00032167 Iteration 3 RMS(Cart)= 0.00000257 RMS(Int)= 0.00032166 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00032166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58634 0.00148 0.00000 0.00830 0.00830 2.59463 R2 2.04297 0.00062 0.00000 0.00486 0.00486 2.04783 R3 2.04218 0.00037 0.00000 0.00327 0.00327 2.04545 R4 2.76180 -0.00079 0.00000 -0.00047 -0.00047 2.76133 R5 2.76431 -0.00019 0.00000 -0.00323 -0.00323 2.76108 R6 2.58898 -0.00293 0.00000 -0.00471 -0.00471 2.58428 R7 2.75698 -0.00002 0.00000 0.00205 0.00205 2.75902 R8 2.04787 0.00014 0.00000 -0.00143 -0.00143 2.04644 R9 3.93376 -0.00101 0.00000 0.05324 0.05362 3.98739 R10 2.05062 -0.00088 0.00000 -0.00109 -0.00066 2.04996 R11 2.05853 0.00006 0.00000 0.00053 0.00053 2.05906 R12 2.55724 0.00030 0.00000 0.00094 0.00094 2.55818 R13 2.55774 -0.00004 0.00000 -0.00034 -0.00034 2.55740 R14 2.06041 0.00001 0.00000 0.00009 0.00009 2.06050 R15 2.73856 0.00045 0.00000 -0.00032 -0.00032 2.73824 R16 2.05520 0.00005 0.00000 0.00049 0.00049 2.05569 R17 2.05965 0.00003 0.00000 0.00035 0.00035 2.06000 R18 2.73794 -0.00062 0.00000 0.00325 0.00325 2.74119 R19 4.22123 -0.00041 0.00000 -0.11862 -0.11921 4.10202 R20 2.68623 0.00084 0.00000 0.00737 0.00737 2.69360 A1 2.15429 -0.00042 0.00000 -0.00982 -0.01049 2.14380 A2 2.12596 -0.00020 0.00000 -0.00597 -0.00664 2.11932 A3 1.96663 0.00020 0.00000 -0.00118 -0.00189 1.96473 A4 2.12582 -0.00115 0.00000 -0.00312 -0.00312 2.12270 A5 2.10175 0.00136 0.00000 0.00059 0.00059 2.10234 A6 2.04976 -0.00021 0.00000 0.00179 0.00178 2.05153 A7 2.11077 -0.00337 0.00000 0.00112 0.00112 2.11189 A8 2.06175 0.00096 0.00000 -0.00106 -0.00106 2.06069 A9 2.10356 0.00235 0.00000 0.00021 0.00021 2.10377 A10 2.13098 0.00124 0.00000 0.00450 0.00439 2.13537 A11 1.73223 -0.00656 0.00000 -0.02988 -0.03035 1.70188 A12 2.15946 -0.00026 0.00000 0.00319 0.00245 2.16191 A13 1.66157 0.00406 0.00000 0.08046 0.08039 1.74196 A14 1.98025 -0.00056 0.00000 -0.00134 -0.00136 1.97890 A15 2.04111 0.00010 0.00000 0.00113 0.00113 2.04224 A16 2.12307 -0.00023 0.00000 -0.00046 -0.00046 2.12261 A17 2.11899 0.00013 0.00000 -0.00066 -0.00066 2.11833 A18 2.12438 -0.00068 0.00000 -0.00042 -0.00042 2.12396 A19 2.04129 0.00032 0.00000 -0.00031 -0.00031 2.04098 A20 2.11745 0.00036 0.00000 0.00074 0.00074 2.11819 A21 2.09815 -0.00002 0.00000 0.00026 0.00025 2.09840 A22 2.12775 0.00000 0.00000 -0.00024 -0.00024 2.12751 A23 2.05727 0.00002 0.00000 -0.00003 -0.00002 2.05725 A24 2.10873 0.00018 0.00000 0.00002 0.00001 2.10874 A25 2.12158 -0.00010 0.00000 -0.00042 -0.00042 2.12116 A26 2.05287 -0.00008 0.00000 0.00040 0.00040 2.05328 A27 2.12522 -0.00237 0.00000 -0.00897 -0.01030 2.11492 A28 1.99088 -0.00110 0.00000 -0.00710 -0.00540 1.98548 A29 2.30051 -0.00074 0.00000 -0.02088 -0.02088 2.27962 D1 -0.41000 -0.00136 0.00000 -0.05020 -0.05010 -0.46009 D2 2.85065 -0.00134 0.00000 -0.04283 -0.04273 2.80792 D3 3.03897 0.00034 0.00000 0.02010 0.02000 3.05897 D4 0.01643 0.00035 0.00000 0.02747 0.02737 0.04379 D5 0.01425 -0.00049 0.00000 0.00251 0.00250 0.01676 D6 -3.00019 -0.00012 0.00000 0.00006 0.00005 -3.00013 D7 3.04018 -0.00039 0.00000 -0.00472 -0.00472 3.03546 D8 0.02574 -0.00003 0.00000 -0.00717 -0.00717 0.01857 D9 -0.11933 -0.00003 0.00000 0.00006 0.00005 -0.11928 D10 3.02613 0.00012 0.00000 -0.00164 -0.00165 3.02447 D11 3.13625 0.00005 0.00000 0.00744 0.00745 -3.13949 D12 -0.00148 0.00020 0.00000 0.00574 0.00574 0.00426 D13 -2.83180 0.00022 0.00000 -0.06580 -0.06582 -2.89761 D14 -1.04886 0.00111 0.00000 0.01337 0.01299 -1.03587 D15 0.49014 -0.00276 0.00000 -0.11112 -0.11072 0.37943 D16 0.17960 -0.00027 0.00000 -0.06337 -0.06339 0.11621 D17 1.96254 0.00062 0.00000 0.01579 0.01541 1.97795 D18 -2.78164 -0.00325 0.00000 -0.10870 -0.10830 -2.88994 D19 -0.03698 -0.00020 0.00000 0.00416 0.00416 -0.03282 D20 3.11629 -0.00017 0.00000 0.00331 0.00330 3.11960 D21 -3.05197 0.00060 0.00000 0.00165 0.00165 -3.05032 D22 0.10130 0.00063 0.00000 0.00080 0.00079 0.10210 D23 0.70951 -0.00193 0.00000 -0.01563 -0.01502 0.69449 D24 2.86914 -0.00103 0.00000 0.00316 0.00323 2.87237 D25 -0.01372 -0.00013 0.00000 -0.00094 -0.00094 -0.01466 D26 3.13249 -0.00013 0.00000 -0.00037 -0.00037 3.13212 D27 3.13191 0.00003 0.00000 -0.00272 -0.00272 3.12919 D28 -0.00506 0.00002 0.00000 -0.00215 -0.00215 -0.00721 D29 0.02257 0.00026 0.00000 0.00075 0.00075 0.02332 D30 -3.12515 0.00015 0.00000 -0.00060 -0.00059 -3.12574 D31 -3.13121 0.00023 0.00000 0.00164 0.00163 -3.12957 D32 0.00425 0.00012 0.00000 0.00029 0.00029 0.00455 D33 0.00334 -0.00012 0.00000 -0.00246 -0.00246 0.00087 D34 3.14049 -0.00011 0.00000 -0.00302 -0.00302 3.13747 D35 -3.13237 -0.00001 0.00000 -0.00117 -0.00117 -3.13354 D36 0.00478 0.00000 0.00000 -0.00172 -0.00173 0.00305 D37 -1.78244 -0.00053 0.00000 0.00046 -0.00001 -1.78245 D38 -2.33401 -0.00020 0.00000 -0.00912 -0.00865 -2.34266 Item Value Threshold Converged? Maximum Force 0.006555 0.000450 NO RMS Force 0.001253 0.000300 NO Maximum Displacement 0.185490 0.001800 NO RMS Displacement 0.041441 0.001200 NO Predicted change in Energy=-7.830681D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.375211 0.468561 0.073535 2 6 0 -2.536091 0.803886 0.725532 3 6 0 -2.784041 2.164294 1.197780 4 6 0 -1.870685 3.160227 0.987864 5 1 0 -3.301633 -1.240959 0.752246 6 1 0 -0.788747 1.185902 -0.488432 7 6 0 -3.495996 -0.229355 1.107380 8 6 0 -3.956275 2.397455 2.036315 9 1 0 -1.918224 4.109020 1.507737 10 6 0 -4.819250 1.401661 2.344769 11 6 0 -4.580459 0.054996 1.866110 12 1 0 -4.112002 3.415015 2.395795 13 1 0 -5.701464 1.574734 2.957228 14 1 0 -5.300429 -0.715288 2.142937 15 8 0 -0.253129 2.270956 2.010095 16 8 0 -0.271013 -0.213210 2.820239 17 16 0 0.007323 0.847496 1.909650 18 1 0 -1.112733 3.131767 0.212317 19 1 0 -1.161269 -0.554478 -0.207941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373021 0.000000 3 C 2.474720 1.461234 0.000000 4 C 2.885577 2.462503 1.367540 0.000000 5 H 2.663495 2.183612 3.473060 4.633958 0.000000 6 H 1.083663 2.161679 2.789580 2.692211 3.707227 7 C 2.460416 1.461099 2.498921 3.761008 1.089606 8 C 3.772934 2.504902 1.460013 2.455759 3.913496 9 H 3.950284 3.452175 2.151202 1.082929 5.577352 10 C 4.229726 2.862180 2.457492 3.691582 3.438420 11 C 3.695669 2.457884 2.850074 4.213864 2.134382 12 H 4.643760 3.477249 2.182435 2.659076 5.003603 13 H 5.315615 3.948956 3.457542 4.589885 4.306886 14 H 4.592521 3.458104 3.939228 5.302541 2.491091 15 O 2.873667 3.002385 2.660215 2.110034 4.817584 16 O 3.037836 3.248517 3.821022 4.158921 3.810187 17 S 2.329445 2.805886 3.167401 3.118546 4.080493 18 H 2.679706 2.776395 2.168044 1.084793 4.919709 19 H 1.082408 2.146313 3.464269 3.966390 2.444253 6 7 8 9 10 6 H 0.000000 7 C 3.446558 0.000000 8 C 4.227936 2.823988 0.000000 9 H 3.715512 4.633696 2.713392 0.000000 10 C 4.931382 2.437693 1.353320 4.055412 0.000000 11 C 4.604334 1.353730 2.430163 4.863233 1.449015 12 H 4.932720 3.914193 1.090369 2.466364 2.134572 13 H 6.013198 3.397170 2.137904 4.778758 1.087824 14 H 5.558227 2.136466 3.392239 5.925937 2.180308 15 O 2.776125 4.193165 3.705398 2.530491 4.660165 16 O 3.629445 3.651666 4.583805 4.808081 4.849778 17 S 2.549322 3.751865 4.257761 3.808780 4.877729 18 H 2.093420 4.216423 3.457154 1.811616 4.612904 19 H 1.801768 2.699393 4.643560 5.026404 4.870691 11 12 13 14 15 11 C 0.000000 12 H 3.433620 0.000000 13 H 2.181008 2.495642 0.000000 14 H 1.090104 4.305310 2.463352 0.000000 15 O 4.863845 4.043332 5.573701 5.866049 0.000000 16 O 4.421947 5.300695 5.718856 5.099593 2.612994 17 S 4.655931 4.878251 5.849492 5.537956 1.450574 18 H 4.922060 3.720675 5.569142 6.005324 2.170695 19 H 4.045244 5.589556 5.930026 4.762891 3.705061 16 17 18 19 16 O 0.000000 17 S 1.425392 0.000000 18 H 4.324190 3.058326 0.000000 19 H 3.174728 2.795591 3.710441 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.678364 -0.610126 1.554750 2 6 0 0.486719 -0.330182 0.884378 3 6 0 0.762801 1.002070 0.351378 4 6 0 -0.127136 2.026610 0.520183 5 1 0 1.206314 -2.390907 0.945641 6 1 0 -1.246103 0.144393 2.086443 7 6 0 1.421576 -1.400640 0.545300 8 6 0 1.936104 1.171465 -0.500857 9 1 0 -0.060814 2.950155 -0.041423 10 6 0 2.775227 0.143836 -0.767927 11 6 0 2.508636 -1.174613 -0.229166 12 1 0 2.112853 2.168357 -0.905665 13 1 0 3.658277 0.269746 -1.390609 14 1 0 3.209968 -1.972393 -0.474130 15 8 0 -1.768784 1.129578 -0.455816 16 8 0 -1.810034 -1.387783 -1.155051 17 16 0 -2.060472 -0.281823 -0.291410 18 1 0 -0.881985 2.049558 1.298933 19 1 0 -0.913792 -1.614633 1.882083 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6534022 0.8126892 0.6904579 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0962592058 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\TS comp\EX3\DA_endo_split_TSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999877 0.014125 0.006209 0.002848 Ang= 1.80 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) = -0.540078525285E-02 A.U. after 16 cycles NFock= 15 Conv=0.53D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000225901 -0.000150309 0.000003758 2 6 -0.000856701 0.000146943 -0.000054366 3 6 -0.000109796 -0.000179137 0.000215079 4 6 0.000007052 0.000164481 -0.000382544 5 1 0.000000350 -0.000008542 0.000013851 6 1 0.000036200 -0.000035592 -0.000086566 7 6 0.000061061 0.000052656 -0.000108864 8 6 0.000097507 0.000002567 0.000040150 9 1 -0.000239589 0.000157491 -0.000116470 10 6 -0.000013035 -0.000068018 -0.000008299 11 6 -0.000049996 0.000049276 0.000050349 12 1 0.000002496 0.000000711 -0.000000855 13 1 -0.000001814 0.000001735 -0.000000765 14 1 0.000003217 -0.000003325 0.000003331 15 8 0.000065584 0.000027816 -0.000002605 16 8 -0.000080052 -0.000116851 0.000062514 17 16 0.000697516 0.000085992 0.000209069 18 1 0.000198268 -0.000024352 0.000381163 19 1 -0.000044167 -0.000103541 -0.000217930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000856701 RMS 0.000189920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001817703 RMS 0.000365564 Search for a saddle point. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04425 0.00558 0.00697 0.00855 0.01070 Eigenvalues --- 0.01292 0.01723 0.01952 0.02261 0.02300 Eigenvalues --- 0.02523 0.02687 0.02871 0.03042 0.03240 Eigenvalues --- 0.03412 0.06023 0.07119 0.07951 0.08535 Eigenvalues --- 0.09208 0.10318 0.10786 0.10940 0.11153 Eigenvalues --- 0.11252 0.13290 0.14792 0.14944 0.16418 Eigenvalues --- 0.18456 0.23296 0.25611 0.26235 0.26264 Eigenvalues --- 0.26940 0.27233 0.27423 0.28021 0.28067 Eigenvalues --- 0.28676 0.40212 0.41275 0.42848 0.45397 Eigenvalues --- 0.49039 0.57727 0.64303 0.67567 0.70752 Eigenvalues --- 0.80605 Eigenvectors required to have negative eigenvalues: R9 D15 D1 D18 D2 1 0.70716 -0.30503 0.29775 -0.25900 0.24092 R18 R19 A29 R1 R4 1 -0.15823 0.14670 0.14166 -0.12434 0.10676 RFO step: Lambda0=2.229341194D-05 Lambda=-3.89902035D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00580360 RMS(Int)= 0.00001290 Iteration 2 RMS(Cart)= 0.00001913 RMS(Int)= 0.00000530 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59463 0.00040 0.00000 0.00228 0.00228 2.59691 R2 2.04783 0.00004 0.00000 -0.00002 -0.00002 2.04781 R3 2.04545 0.00015 0.00000 0.00048 0.00048 2.04594 R4 2.76133 0.00022 0.00000 -0.00185 -0.00185 2.75948 R5 2.76108 -0.00004 0.00000 -0.00095 -0.00095 2.76013 R6 2.58428 0.00062 0.00000 0.00199 0.00199 2.58626 R7 2.75902 0.00003 0.00000 -0.00083 -0.00083 2.75820 R8 2.04644 0.00009 0.00000 0.00079 0.00079 2.04723 R9 3.98739 0.00095 0.00000 -0.01868 -0.01868 3.96871 R10 2.04996 0.00004 0.00000 -0.00063 -0.00063 2.04933 R11 2.05906 0.00000 0.00000 -0.00003 -0.00003 2.05903 R12 2.55818 -0.00002 0.00000 0.00056 0.00056 2.55874 R13 2.55740 0.00000 0.00000 0.00054 0.00054 2.55794 R14 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R15 2.73824 -0.00015 0.00000 -0.00075 -0.00075 2.73749 R16 2.05569 0.00000 0.00000 -0.00003 -0.00003 2.05566 R17 2.06000 0.00000 0.00000 0.00001 0.00001 2.06001 R18 2.74119 0.00012 0.00000 0.00253 0.00253 2.74371 R19 4.10202 -0.00037 0.00000 -0.02588 -0.02587 4.07615 R20 2.69360 0.00014 0.00000 0.00078 0.00078 2.69438 A1 2.14380 0.00007 0.00000 -0.00051 -0.00053 2.14327 A2 2.11932 -0.00004 0.00000 -0.00146 -0.00147 2.11785 A3 1.96473 -0.00008 0.00000 -0.00165 -0.00167 1.96306 A4 2.12270 0.00034 0.00000 -0.00069 -0.00069 2.12201 A5 2.10234 -0.00037 0.00000 -0.00001 -0.00001 2.10233 A6 2.05153 0.00004 0.00000 0.00050 0.00050 2.05204 A7 2.11189 0.00108 0.00000 0.00038 0.00038 2.11228 A8 2.06069 -0.00024 0.00000 0.00027 0.00027 2.06096 A9 2.10377 -0.00081 0.00000 -0.00050 -0.00050 2.10327 A10 2.13537 -0.00046 0.00000 -0.00286 -0.00288 2.13249 A11 1.70188 0.00182 0.00000 0.00372 0.00373 1.70561 A12 2.16191 0.00020 0.00000 0.00254 0.00254 2.16446 A13 1.74196 -0.00085 0.00000 0.00695 0.00696 1.74892 A14 1.97890 0.00021 0.00000 -0.00040 -0.00040 1.97849 A15 2.04224 -0.00003 0.00000 0.00049 0.00049 2.04273 A16 2.12261 0.00008 0.00000 -0.00032 -0.00032 2.12229 A17 2.11833 -0.00005 0.00000 -0.00017 -0.00017 2.11817 A18 2.12396 0.00017 0.00000 -0.00022 -0.00022 2.12374 A19 2.04098 -0.00009 0.00000 0.00049 0.00049 2.04147 A20 2.11819 -0.00008 0.00000 -0.00027 -0.00027 2.11792 A21 2.09840 0.00000 0.00000 -0.00015 -0.00015 2.09825 A22 2.12751 0.00000 0.00000 -0.00020 -0.00020 2.12732 A23 2.05725 0.00000 0.00000 0.00034 0.00034 2.05759 A24 2.10874 -0.00005 0.00000 -0.00011 -0.00011 2.10863 A25 2.12116 0.00002 0.00000 -0.00021 -0.00021 2.12095 A26 2.05328 0.00003 0.00000 0.00032 0.00032 2.05359 A27 2.11492 0.00109 0.00000 0.00408 0.00409 2.11901 A28 1.98548 0.00068 0.00000 0.00204 0.00203 1.98751 A29 2.27962 0.00001 0.00000 -0.00219 -0.00219 2.27743 D1 -0.46009 0.00001 0.00000 -0.01091 -0.01091 -0.47100 D2 2.80792 -0.00009 0.00000 -0.00913 -0.00913 2.79879 D3 3.05897 0.00021 0.00000 0.00134 0.00134 3.06030 D4 0.04379 0.00011 0.00000 0.00312 0.00312 0.04691 D5 0.01676 0.00002 0.00000 0.00456 0.00456 0.02132 D6 -3.00013 -0.00015 0.00000 0.00319 0.00319 -2.99695 D7 3.03546 0.00008 0.00000 0.00280 0.00280 3.03826 D8 0.01857 -0.00008 0.00000 0.00142 0.00142 0.02000 D9 -0.11928 0.00011 0.00000 -0.00203 -0.00203 -0.12131 D10 3.02447 0.00011 0.00000 -0.00269 -0.00269 3.02179 D11 -3.13949 -0.00001 0.00000 -0.00023 -0.00023 -3.13973 D12 0.00426 -0.00001 0.00000 -0.00089 -0.00089 0.00337 D13 -2.89761 -0.00068 0.00000 -0.00997 -0.00997 -2.90758 D14 -1.03587 -0.00060 0.00000 0.00024 0.00024 -1.03563 D15 0.37943 -0.00014 0.00000 -0.00303 -0.00304 0.37639 D16 0.11621 -0.00046 0.00000 -0.00851 -0.00850 0.10771 D17 1.97795 -0.00038 0.00000 0.00170 0.00170 1.97965 D18 -2.88994 0.00008 0.00000 -0.00157 -0.00157 -2.89151 D19 -0.03282 0.00012 0.00000 -0.00102 -0.00102 -0.03384 D20 3.11960 0.00011 0.00000 -0.00117 -0.00117 3.11842 D21 -3.05032 -0.00018 0.00000 -0.00245 -0.00245 -3.05277 D22 0.10210 -0.00019 0.00000 -0.00260 -0.00260 0.09950 D23 0.69449 0.00044 0.00000 0.00271 0.00269 0.69719 D24 2.87237 0.00026 0.00000 0.00277 0.00279 2.87517 D25 -0.01466 0.00006 0.00000 -0.00011 -0.00011 -0.01477 D26 3.13212 0.00001 0.00000 0.00010 0.00010 3.13223 D27 3.12919 0.00006 0.00000 -0.00080 -0.00080 3.12839 D28 -0.00721 0.00001 0.00000 -0.00059 -0.00059 -0.00780 D29 0.02332 -0.00007 0.00000 0.00000 0.00000 0.02333 D30 -3.12574 -0.00003 0.00000 -0.00021 -0.00021 -3.12596 D31 -3.12957 -0.00006 0.00000 0.00017 0.00017 -3.12940 D32 0.00455 -0.00002 0.00000 -0.00004 -0.00004 0.00450 D33 0.00087 -0.00002 0.00000 0.00058 0.00058 0.00145 D34 3.13747 0.00003 0.00000 0.00037 0.00037 3.13784 D35 -3.13354 -0.00005 0.00000 0.00079 0.00079 -3.13276 D36 0.00305 -0.00001 0.00000 0.00058 0.00058 0.00364 D37 -1.78245 0.00013 0.00000 0.00138 0.00138 -1.78107 D38 -2.34266 -0.00001 0.00000 -0.00228 -0.00228 -2.34494 Item Value Threshold Converged? Maximum Force 0.001818 0.000450 NO RMS Force 0.000366 0.000300 NO Maximum Displacement 0.025470 0.001800 NO RMS Displacement 0.005800 0.001200 NO Predicted change in Energy=-8.367279D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.373740 0.465562 0.078880 2 6 0 -2.537525 0.802376 0.727460 3 6 0 -2.783511 2.161809 1.200512 4 6 0 -1.868703 3.157939 0.991005 5 1 0 -3.306735 -1.240994 0.749349 6 1 0 -0.789177 1.180952 -0.487521 7 6 0 -3.499661 -0.229484 1.105486 8 6 0 -3.955618 2.396351 2.038079 9 1 0 -1.923045 4.109081 1.506770 10 6 0 -4.821302 1.401738 2.343991 11 6 0 -4.584930 0.055819 1.863236 12 1 0 -4.109591 3.413503 2.399462 13 1 0 -5.703562 1.575868 2.956054 14 1 0 -5.306817 -0.713614 2.137442 15 8 0 -0.254470 2.276537 2.004913 16 8 0 -0.257535 -0.207197 2.817454 17 16 0 0.015899 0.853541 1.904770 18 1 0 -1.108644 3.130814 0.217943 19 1 0 -1.162663 -0.557919 -0.204126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374226 0.000000 3 C 2.474423 1.460254 0.000000 4 C 2.885456 2.462814 1.368592 0.000000 5 H 2.664269 2.183466 3.472230 4.634323 0.000000 6 H 1.083654 2.162457 2.790860 2.694419 3.705909 7 C 2.461006 1.460598 2.498036 3.761352 1.089590 8 C 3.772599 2.503890 1.459576 2.455931 3.913075 9 H 3.951688 3.452420 2.150829 1.083345 5.577776 10 C 4.229993 2.861476 2.457203 3.692243 3.438144 11 C 3.696425 2.457478 2.849474 4.214478 2.134538 12 H 4.643312 3.476343 2.182363 2.659068 5.003179 13 H 5.315851 3.948254 3.457159 4.590263 4.306860 14 H 4.593172 3.457637 3.938651 5.303195 2.491036 15 O 2.870889 3.002894 2.656365 2.100149 4.823462 16 O 3.032871 3.253562 3.821943 4.154025 3.826672 17 S 2.327123 2.812232 3.169266 3.113991 4.094139 18 H 2.682011 2.779016 2.170160 1.084459 4.922063 19 H 1.082663 2.146742 3.463680 3.966665 2.443921 6 7 8 9 10 6 H 0.000000 7 C 3.445827 0.000000 8 C 4.228735 2.823586 0.000000 9 H 3.719784 4.633562 2.710551 0.000000 10 C 4.931961 2.437523 1.353605 4.053460 0.000000 11 C 4.604315 1.354028 2.429957 4.862266 1.448618 12 H 4.933974 3.913789 1.090369 2.462054 2.134668 13 H 6.013763 3.397216 2.138031 4.775971 1.087807 14 H 5.557777 2.136616 3.392270 5.925036 2.180161 15 O 2.774607 4.197663 3.703236 2.527945 4.662210 16 O 3.623874 3.666430 4.589304 4.808541 4.862182 17 S 2.545271 3.764433 4.262744 3.810045 4.887939 18 H 2.098023 4.218566 3.457976 1.811445 4.614501 19 H 1.800966 2.698984 4.642822 5.028542 4.870195 11 12 13 14 15 11 C 0.000000 12 H 3.433297 0.000000 13 H 2.180857 2.495484 0.000000 14 H 1.090109 4.305241 2.463587 0.000000 15 O 4.868731 4.038604 5.575680 5.872374 0.000000 16 O 4.439150 5.303067 5.732167 5.119973 2.613267 17 S 4.669658 4.880348 5.859965 5.553505 1.451911 18 H 4.924139 3.720836 5.570313 6.007393 2.157004 19 H 4.045067 5.588850 5.929549 4.762478 3.706590 16 17 18 19 16 O 0.000000 17 S 1.425806 0.000000 18 H 4.315573 3.048927 0.000000 19 H 3.173675 2.797977 3.713195 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.677070 -0.623131 1.545723 2 6 0 0.490563 -0.336445 0.880184 3 6 0 0.762331 0.997767 0.352583 4 6 0 -0.130941 2.020119 0.525512 5 1 0 1.217601 -2.394533 0.936883 6 1 0 -1.244383 0.126103 2.085269 7 6 0 1.429690 -1.402158 0.540125 8 6 0 1.935369 1.174610 -0.497753 9 1 0 -0.059334 2.948715 -0.027860 10 6 0 2.779141 0.150963 -0.766900 11 6 0 2.517296 -1.169642 -0.232172 12 1 0 2.108606 2.173218 -0.899841 13 1 0 3.662132 0.282394 -1.388493 14 1 0 3.222059 -1.964106 -0.478089 15 8 0 -1.767280 1.132716 -0.446875 16 8 0 -1.818668 -1.380843 -1.159999 17 16 0 -2.066341 -0.279293 -0.289271 18 1 0 -0.888047 2.039411 1.301701 19 1 0 -0.907867 -1.629992 1.869948 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6582330 0.8102941 0.6886056 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0555804136 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\TS comp\EX3\DA_endo_split_TSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002491 -0.000388 -0.000335 Ang= -0.29 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) = -0.540777862790E-02 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000137013 -0.000001341 0.000049738 2 6 -0.000044696 0.000026189 0.000090937 3 6 -0.000002602 -0.000043893 -0.000038644 4 6 -0.000064309 0.000074475 0.000016616 5 1 0.000000342 -0.000000363 -0.000001807 6 1 -0.000003965 0.000006511 -0.000039058 7 6 0.000022772 0.000010563 -0.000014273 8 6 0.000013640 0.000006023 -0.000000738 9 1 0.000046298 -0.000029498 0.000032419 10 6 -0.000003001 -0.000018412 -0.000003461 11 6 -0.000013200 0.000014441 0.000012995 12 1 0.000000435 0.000000986 0.000000377 13 1 -0.000001740 0.000000414 0.000000008 14 1 -0.000000777 -0.000000504 0.000000328 15 8 0.000010438 0.000019919 0.000058115 16 8 -0.000000482 -0.000013918 0.000020764 17 16 -0.000096362 -0.000055391 -0.000099973 18 1 -0.000012122 0.000009149 -0.000092679 19 1 0.000012319 -0.000005348 0.000008333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137013 RMS 0.000039545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000397309 RMS 0.000074624 Search for a saddle point. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.05059 0.00554 0.00694 0.00854 0.01077 Eigenvalues --- 0.01473 0.01720 0.01940 0.02263 0.02300 Eigenvalues --- 0.02532 0.02691 0.02874 0.03043 0.03230 Eigenvalues --- 0.03416 0.06027 0.07126 0.07970 0.08541 Eigenvalues --- 0.09228 0.10319 0.10786 0.10940 0.11153 Eigenvalues --- 0.11252 0.13370 0.14792 0.14944 0.16419 Eigenvalues --- 0.18519 0.23298 0.25701 0.26239 0.26268 Eigenvalues --- 0.26942 0.27233 0.27438 0.28023 0.28069 Eigenvalues --- 0.28785 0.40211 0.41280 0.42902 0.45398 Eigenvalues --- 0.49071 0.57794 0.64303 0.67569 0.70757 Eigenvalues --- 0.80714 Eigenvectors required to have negative eigenvalues: R9 D1 D15 D2 D18 1 -0.70239 -0.31338 0.27088 -0.25480 0.22715 R19 R18 A29 R1 R4 1 -0.18972 0.16245 -0.14504 0.13016 -0.10903 RFO step: Lambda0=1.145235290D-06 Lambda=-2.09693315D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00109929 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59691 0.00011 0.00000 0.00005 0.00005 2.59697 R2 2.04781 0.00002 0.00000 0.00013 0.00013 2.04794 R3 2.04594 0.00001 0.00000 0.00006 0.00006 2.04600 R4 2.75948 -0.00007 0.00000 0.00017 0.00017 2.75965 R5 2.76013 -0.00002 0.00000 -0.00001 -0.00001 2.76012 R6 2.58626 -0.00006 0.00000 -0.00030 -0.00030 2.58596 R7 2.75820 -0.00002 0.00000 0.00016 0.00016 2.75836 R8 2.04723 -0.00001 0.00000 -0.00014 -0.00014 2.04709 R9 3.96871 -0.00013 0.00000 0.00549 0.00549 3.97419 R10 2.04933 0.00002 0.00000 0.00015 0.00015 2.04948 R11 2.05903 0.00000 0.00000 0.00002 0.00002 2.05905 R12 2.55874 0.00003 0.00000 -0.00002 -0.00002 2.55873 R13 2.55794 0.00001 0.00000 -0.00006 -0.00006 2.55789 R14 2.06050 0.00000 0.00000 0.00001 0.00001 2.06050 R15 2.73749 0.00000 0.00000 0.00005 0.00005 2.73754 R16 2.05566 0.00000 0.00000 0.00002 0.00002 2.05568 R17 2.06001 0.00000 0.00000 0.00001 0.00001 2.06001 R18 2.74371 0.00006 0.00000 -0.00019 -0.00019 2.74352 R19 4.07615 0.00009 0.00000 0.00531 0.00531 4.08146 R20 2.69438 0.00002 0.00000 0.00011 0.00011 2.69449 A1 2.14327 0.00000 0.00000 -0.00010 -0.00010 2.14316 A2 2.11785 0.00001 0.00000 0.00002 0.00002 2.11787 A3 1.96306 -0.00001 0.00000 -0.00003 -0.00003 1.96303 A4 2.12201 -0.00006 0.00000 0.00005 0.00005 2.12206 A5 2.10233 0.00005 0.00000 -0.00007 -0.00007 2.10226 A6 2.05204 0.00000 0.00000 0.00001 0.00001 2.05205 A7 2.11228 -0.00018 0.00000 0.00016 0.00016 2.11244 A8 2.06096 0.00004 0.00000 -0.00010 -0.00010 2.06086 A9 2.10327 0.00013 0.00000 -0.00009 -0.00009 2.10318 A10 2.13249 0.00008 0.00000 0.00047 0.00047 2.13296 A11 1.70561 -0.00040 0.00000 -0.00137 -0.00137 1.70423 A12 2.16446 -0.00002 0.00000 -0.00031 -0.00031 2.16415 A13 1.74892 0.00020 0.00000 -0.00070 -0.00070 1.74821 A14 1.97849 -0.00004 0.00000 0.00009 0.00008 1.97858 A15 2.04273 0.00001 0.00000 -0.00002 -0.00002 2.04271 A16 2.12229 -0.00001 0.00000 0.00004 0.00004 2.12233 A17 2.11817 0.00001 0.00000 -0.00001 -0.00001 2.11815 A18 2.12374 -0.00003 0.00000 0.00003 0.00003 2.12377 A19 2.04147 0.00001 0.00000 -0.00007 -0.00007 2.04140 A20 2.11792 0.00002 0.00000 0.00004 0.00004 2.11796 A21 2.09825 0.00000 0.00000 0.00002 0.00002 2.09828 A22 2.12732 0.00000 0.00000 0.00001 0.00001 2.12732 A23 2.05759 0.00000 0.00000 -0.00003 -0.00003 2.05756 A24 2.10863 0.00000 0.00000 -0.00001 -0.00001 2.10862 A25 2.12095 0.00000 0.00000 0.00001 0.00001 2.12096 A26 2.05359 0.00000 0.00000 -0.00001 -0.00001 2.05359 A27 2.11901 -0.00022 0.00000 -0.00084 -0.00084 2.11817 A28 1.98751 -0.00014 0.00000 -0.00053 -0.00053 1.98698 A29 2.27743 -0.00001 0.00000 -0.00027 -0.00027 2.27716 D1 -0.47100 -0.00004 0.00000 -0.00028 -0.00028 -0.47129 D2 2.79879 -0.00001 0.00000 -0.00020 -0.00020 2.79859 D3 3.06030 -0.00003 0.00000 0.00008 0.00008 3.06038 D4 0.04691 0.00000 0.00000 0.00016 0.00016 0.04707 D5 0.02132 0.00001 0.00000 0.00033 0.00033 0.02165 D6 -2.99695 0.00005 0.00000 0.00060 0.00060 -2.99635 D7 3.03826 -0.00002 0.00000 0.00024 0.00024 3.03850 D8 0.02000 0.00003 0.00000 0.00051 0.00051 0.02051 D9 -0.12131 -0.00003 0.00000 -0.00042 -0.00042 -0.12173 D10 3.02179 -0.00004 0.00000 -0.00045 -0.00045 3.02134 D11 -3.13973 0.00000 0.00000 -0.00034 -0.00034 -3.14007 D12 0.00337 0.00000 0.00000 -0.00037 -0.00037 0.00300 D13 -2.90758 0.00016 0.00000 0.00164 0.00164 -2.90594 D14 -1.03563 0.00016 0.00000 -0.00003 -0.00003 -1.03566 D15 0.37639 0.00001 0.00000 -0.00065 -0.00065 0.37574 D16 0.10771 0.00011 0.00000 0.00136 0.00136 0.10907 D17 1.97965 0.00010 0.00000 -0.00031 -0.00031 1.97935 D18 -2.89151 -0.00004 0.00000 -0.00092 -0.00092 -2.89243 D19 -0.03384 -0.00003 0.00000 -0.00035 -0.00035 -0.03419 D20 3.11842 -0.00003 0.00000 -0.00032 -0.00032 3.11810 D21 -3.05277 0.00003 0.00000 -0.00010 -0.00010 -3.05287 D22 0.09950 0.00004 0.00000 -0.00007 -0.00007 0.09943 D23 0.69719 -0.00006 0.00000 0.00008 0.00008 0.69727 D24 2.87517 -0.00004 0.00000 -0.00006 -0.00006 2.87511 D25 -0.01477 -0.00001 0.00000 0.00004 0.00004 -0.01473 D26 3.13223 0.00000 0.00000 0.00003 0.00003 3.13226 D27 3.12839 -0.00002 0.00000 0.00001 0.00001 3.12840 D28 -0.00780 -0.00001 0.00000 0.00000 0.00000 -0.00780 D29 0.02333 0.00002 0.00000 0.00002 0.00002 0.02335 D30 -3.12596 0.00001 0.00000 0.00002 0.00002 -3.12593 D31 -3.12940 0.00001 0.00000 -0.00001 -0.00001 -3.12941 D32 0.00450 0.00000 0.00000 -0.00001 -0.00001 0.00449 D33 0.00145 0.00001 0.00000 0.00014 0.00014 0.00159 D34 3.13784 -0.00001 0.00000 0.00015 0.00015 3.13799 D35 -3.13276 0.00001 0.00000 0.00014 0.00014 -3.13262 D36 0.00364 0.00000 0.00000 0.00015 0.00015 0.00379 D37 -1.78107 -0.00002 0.00000 -0.00050 -0.00050 -1.78157 D38 -2.34494 0.00001 0.00000 0.00040 0.00040 -2.34454 Item Value Threshold Converged? Maximum Force 0.000397 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.005147 0.001800 NO RMS Displacement 0.001100 0.001200 YES Predicted change in Energy=-4.758332D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.373286 0.466033 0.078915 2 6 0 -2.537242 0.802777 0.727288 3 6 0 -2.783704 2.162370 1.199909 4 6 0 -1.869586 3.158823 0.989978 5 1 0 -3.305910 -1.240784 0.749539 6 1 0 -0.789029 1.181450 -0.487898 7 6 0 -3.499035 -0.229285 1.105628 8 6 0 -3.955652 2.396553 2.037947 9 1 0 -1.923092 4.109631 1.506295 10 6 0 -4.820853 1.401691 2.344286 11 6 0 -4.584201 0.055768 1.863604 12 1 0 -4.109825 3.413709 2.399245 13 1 0 -5.702960 1.575574 2.956657 14 1 0 -5.305808 -0.713843 2.138059 15 8 0 -0.254137 2.275139 2.005980 16 8 0 -0.260258 -0.208722 2.817472 17 16 0 0.014497 0.851973 1.905045 18 1 0 -1.109324 3.131326 0.217014 19 1 0 -1.161924 -0.557503 -0.203804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374255 0.000000 3 C 2.474563 1.460345 0.000000 4 C 2.885735 2.462870 1.368431 0.000000 5 H 2.664206 2.183457 3.472318 4.634370 0.000000 6 H 1.083722 2.162480 2.790990 2.694759 3.705827 7 C 2.460978 1.460595 2.498119 3.761350 1.089600 8 C 3.772708 2.503965 1.459662 2.455803 3.913104 9 H 3.951645 3.452436 2.150895 1.083273 5.577796 10 C 4.230020 2.861513 2.457276 3.692105 3.438160 11 C 3.696404 2.457493 2.849570 4.214416 2.134530 12 H 4.643422 3.476410 2.182396 2.658885 5.003211 13 H 5.315877 3.948300 3.457245 4.590126 4.306866 14 H 4.593137 3.457653 3.938748 5.303137 2.491034 15 O 2.870355 3.002578 2.657287 2.103053 4.822206 16 O 3.032131 3.252177 3.821828 4.155722 3.823283 17 S 2.325864 2.810855 3.169273 3.115874 4.091446 18 H 2.681890 2.778754 2.169909 1.084540 4.921780 19 H 1.082696 2.146810 3.463855 3.966986 2.443851 6 7 8 9 10 6 H 0.000000 7 C 3.445813 0.000000 8 C 4.228933 2.823605 0.000000 9 H 3.719832 4.633607 2.710828 0.000000 10 C 4.932076 2.437531 1.353575 4.053663 0.000000 11 C 4.604351 1.354019 2.429968 4.862404 1.448643 12 H 4.934193 3.913811 1.090372 2.462411 2.134666 13 H 6.013901 3.397221 2.138017 4.776232 1.087818 14 H 5.557795 2.136619 3.392272 5.925183 2.180182 15 O 2.775192 4.196681 3.703644 2.529912 4.661786 16 O 3.624589 3.663401 4.588143 4.809612 4.859666 17 S 2.545660 3.762060 4.262098 3.811244 4.886280 18 H 2.097977 4.218300 3.457929 1.811502 4.614365 19 H 1.801032 2.698967 4.642931 5.028514 4.870211 11 12 13 14 15 11 C 0.000000 12 H 3.433323 0.000000 13 H 2.180871 2.495501 0.000000 14 H 1.090113 4.305262 2.463588 0.000000 15 O 4.867784 4.039471 5.575199 5.871187 0.000000 16 O 4.435797 5.302460 5.729405 5.116085 2.613067 17 S 4.667300 4.880241 5.858225 5.550832 1.451810 18 H 4.923929 3.720870 5.570233 6.007181 2.159815 19 H 4.045028 5.588963 5.929548 4.762409 3.705547 16 17 18 19 16 O 0.000000 17 S 1.425864 0.000000 18 H 4.317316 3.050881 0.000000 19 H 3.172185 2.796039 3.713128 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.678362 -0.620482 1.546232 2 6 0 0.489670 -0.335132 0.880761 3 6 0 0.762720 0.998607 0.352376 4 6 0 -0.129299 2.021944 0.524676 5 1 0 1.215002 -2.393767 0.939085 6 1 0 -1.245005 0.129604 2.085437 7 6 0 1.427887 -1.401891 0.541480 8 6 0 1.935777 1.173634 -0.498457 9 1 0 -0.057960 2.949649 -0.030081 10 6 0 2.778513 0.149009 -0.766983 11 6 0 2.515593 -1.170955 -0.231133 12 1 0 2.109815 2.171775 -0.901365 13 1 0 3.661483 0.279116 -1.388903 14 1 0 3.219652 -1.966222 -0.476484 15 8 0 -1.767306 1.132219 -0.449056 16 8 0 -1.816970 -1.382118 -1.158819 17 16 0 -2.065440 -0.279650 -0.289385 18 1 0 -0.886685 2.042005 1.300685 19 1 0 -0.910045 -1.626975 1.871079 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574795 0.8107753 0.6888958 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0634478802 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\TS comp\EX3\DA_endo_split_TSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000532 0.000112 0.000148 Ang= 0.06 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) = -0.540824829483E-02 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015014 -0.000005913 -0.000011279 2 6 -0.000023275 0.000006295 0.000018542 3 6 -0.000007198 -0.000005499 0.000000905 4 6 0.000005768 0.000001509 -0.000001505 5 1 0.000000195 -0.000000186 0.000000205 6 1 0.000003790 0.000000196 -0.000002065 7 6 0.000004472 0.000002347 -0.000003124 8 6 0.000000948 0.000001478 -0.000003666 9 1 -0.000001486 0.000001431 0.000001970 10 6 -0.000000737 -0.000002891 0.000000246 11 6 -0.000002718 0.000002552 0.000001807 12 1 -0.000000250 0.000000197 -0.000000478 13 1 -0.000000160 -0.000000038 -0.000000107 14 1 0.000000047 -0.000000158 0.000000381 15 8 0.000002404 0.000007908 0.000003807 16 8 -0.000001780 -0.000005805 0.000004460 17 16 0.000008264 -0.000000691 -0.000000178 18 1 -0.000002500 0.000002184 -0.000003110 19 1 -0.000000798 -0.000004915 -0.000006813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023275 RMS 0.000005680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027365 RMS 0.000006050 Search for a saddle point. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05410 0.00560 0.00706 0.00853 0.01076 Eigenvalues --- 0.01423 0.01720 0.01948 0.02265 0.02300 Eigenvalues --- 0.02559 0.02702 0.02877 0.03042 0.03224 Eigenvalues --- 0.03412 0.06027 0.07142 0.07983 0.08543 Eigenvalues --- 0.09236 0.10319 0.10785 0.10940 0.11153 Eigenvalues --- 0.11252 0.13431 0.14792 0.14944 0.16419 Eigenvalues --- 0.18555 0.23291 0.25735 0.26242 0.26274 Eigenvalues --- 0.26940 0.27231 0.27448 0.28025 0.28071 Eigenvalues --- 0.28862 0.40211 0.41283 0.42946 0.45400 Eigenvalues --- 0.49097 0.57848 0.64303 0.67566 0.70762 Eigenvalues --- 0.80825 Eigenvectors required to have negative eigenvalues: R9 D1 D15 D2 D18 1 -0.70830 -0.30510 0.28106 -0.24755 0.23682 R19 R18 A29 R1 R4 1 -0.17194 0.16127 -0.14011 0.12795 -0.10855 RFO step: Lambda0=1.125359608D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007427 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59697 0.00003 0.00000 0.00004 0.00004 2.59701 R2 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R3 2.04600 0.00001 0.00000 0.00002 0.00002 2.04601 R4 2.75965 0.00000 0.00000 -0.00002 -0.00002 2.75963 R5 2.76012 0.00000 0.00000 -0.00001 -0.00001 2.76011 R6 2.58596 0.00001 0.00000 0.00003 0.00003 2.58598 R7 2.75836 0.00000 0.00000 -0.00001 -0.00001 2.75835 R8 2.04709 0.00000 0.00000 0.00001 0.00001 2.04710 R9 3.97419 0.00001 0.00000 -0.00012 -0.00012 3.97408 R10 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R11 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R12 2.55873 0.00000 0.00000 0.00001 0.00001 2.55873 R13 2.55789 0.00000 0.00000 0.00001 0.00001 2.55789 R14 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R15 2.73754 0.00000 0.00000 -0.00001 -0.00001 2.73753 R16 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R17 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R18 2.74352 0.00001 0.00000 0.00003 0.00003 2.74355 R19 4.08146 0.00000 0.00000 0.00008 0.00008 4.08154 R20 2.69449 0.00001 0.00000 0.00001 0.00001 2.69451 A1 2.14316 0.00000 0.00000 0.00003 0.00003 2.14319 A2 2.11787 0.00000 0.00000 -0.00001 -0.00001 2.11786 A3 1.96303 0.00000 0.00000 -0.00003 -0.00003 1.96300 A4 2.12206 0.00001 0.00000 0.00001 0.00001 2.12208 A5 2.10226 -0.00001 0.00000 -0.00001 -0.00001 2.10225 A6 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A7 2.11244 0.00001 0.00000 0.00000 0.00000 2.11244 A8 2.06086 0.00000 0.00000 0.00001 0.00001 2.06087 A9 2.10318 -0.00001 0.00000 0.00000 0.00000 2.10318 A10 2.13296 0.00000 0.00000 -0.00004 -0.00004 2.13292 A11 1.70423 0.00002 0.00000 0.00005 0.00005 1.70428 A12 2.16415 0.00000 0.00000 0.00000 0.00000 2.16415 A13 1.74821 -0.00001 0.00000 -0.00004 -0.00004 1.74817 A14 1.97858 0.00000 0.00000 0.00002 0.00002 1.97860 A15 2.04271 0.00000 0.00000 0.00001 0.00001 2.04271 A16 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A17 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A18 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A19 2.04140 0.00000 0.00000 0.00001 0.00001 2.04141 A20 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A21 2.09828 0.00000 0.00000 0.00000 0.00000 2.09827 A22 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A23 2.05756 0.00000 0.00000 0.00000 0.00000 2.05757 A24 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A25 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A26 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A27 2.11817 0.00001 0.00000 0.00000 0.00000 2.11817 A28 1.98698 0.00001 0.00000 -0.00001 -0.00001 1.98698 A29 2.27716 0.00000 0.00000 -0.00002 -0.00002 2.27715 D1 -0.47129 0.00000 0.00000 0.00009 0.00009 -0.47120 D2 2.79859 0.00000 0.00000 0.00003 0.00003 2.79862 D3 3.06038 0.00001 0.00000 0.00014 0.00014 3.06052 D4 0.04707 0.00000 0.00000 0.00009 0.00009 0.04716 D5 0.02165 0.00000 0.00000 -0.00009 -0.00009 0.02156 D6 -2.99635 -0.00001 0.00000 -0.00013 -0.00013 -2.99648 D7 3.03850 0.00000 0.00000 -0.00004 -0.00004 3.03846 D8 0.02051 0.00000 0.00000 -0.00008 -0.00008 0.02043 D9 -0.12173 0.00000 0.00000 0.00011 0.00011 -0.12162 D10 3.02134 0.00000 0.00000 0.00010 0.00010 3.02144 D11 -3.14007 0.00000 0.00000 0.00006 0.00006 -3.14001 D12 0.00300 0.00000 0.00000 0.00005 0.00005 0.00305 D13 -2.90594 -0.00001 0.00000 0.00005 0.00005 -2.90588 D14 -1.03566 -0.00001 0.00000 0.00003 0.00003 -1.03564 D15 0.37574 0.00000 0.00000 0.00017 0.00017 0.37592 D16 0.10907 0.00000 0.00000 0.00009 0.00009 0.10917 D17 1.97935 -0.00001 0.00000 0.00007 0.00007 1.97941 D18 -2.89243 0.00000 0.00000 0.00021 0.00021 -2.89222 D19 -0.03419 0.00000 0.00000 0.00005 0.00005 -0.03414 D20 3.11810 0.00000 0.00000 0.00006 0.00006 3.11817 D21 -3.05287 0.00000 0.00000 0.00001 0.00001 -3.05285 D22 0.09943 0.00000 0.00000 0.00003 0.00003 0.09945 D23 0.69727 0.00000 0.00000 0.00001 0.00001 0.69728 D24 2.87511 0.00000 0.00000 -0.00002 -0.00002 2.87508 D25 -0.01473 0.00000 0.00000 0.00001 0.00001 -0.01472 D26 3.13226 0.00000 0.00000 0.00001 0.00001 3.13227 D27 3.12840 0.00000 0.00000 0.00000 0.00000 3.12840 D28 -0.00780 0.00000 0.00000 0.00000 0.00000 -0.00779 D29 0.02335 0.00000 0.00000 0.00001 0.00001 0.02336 D30 -3.12593 0.00000 0.00000 0.00001 0.00001 -3.12592 D31 -3.12941 0.00000 0.00000 -0.00001 -0.00001 -3.12942 D32 0.00449 0.00000 0.00000 0.00000 0.00000 0.00449 D33 0.00159 0.00000 0.00000 -0.00004 -0.00004 0.00155 D34 3.13799 0.00000 0.00000 -0.00004 -0.00004 3.13795 D35 -3.13262 0.00000 0.00000 -0.00005 -0.00005 -3.13266 D36 0.00379 0.00000 0.00000 -0.00005 -0.00005 0.00374 D37 -1.78157 0.00000 0.00000 0.00002 0.00002 -1.78154 D38 -2.34454 0.00000 0.00000 0.00003 0.00003 -2.34451 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000266 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-3.239636D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3743 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0837 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0827 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4603 -DE/DX = 0.0 ! ! R5 R(2,7) 1.4606 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3684 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4597 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0833 -DE/DX = 0.0 ! ! R9 R(4,15) 2.1031 -DE/DX = 0.0 ! ! R10 R(4,18) 1.0845 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0896 -DE/DX = 0.0 ! ! R12 R(7,11) 1.354 -DE/DX = 0.0 ! ! R13 R(8,10) 1.3536 -DE/DX = 0.0 ! ! R14 R(8,12) 1.0904 -DE/DX = 0.0 ! ! R15 R(10,11) 1.4486 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0878 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0901 -DE/DX = 0.0 ! ! R18 R(15,17) 1.4518 -DE/DX = 0.0 ! ! R19 R(15,18) 2.1598 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 122.7942 -DE/DX = 0.0 ! ! A2 A(2,1,19) 121.3451 -DE/DX = 0.0 ! ! A3 A(6,1,19) 112.4735 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.5852 -DE/DX = 0.0 ! ! A5 A(1,2,7) 120.4505 -DE/DX = 0.0 ! ! A6 A(3,2,7) 117.5736 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.034 -DE/DX = 0.0 ! ! A8 A(2,3,8) 118.0785 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.5032 -DE/DX = 0.0 ! ! A10 A(3,4,9) 122.2094 -DE/DX = 0.0 ! ! A11 A(3,4,15) 97.6453 -DE/DX = 0.0 ! ! A12 A(3,4,18) 123.9968 -DE/DX = 0.0 ! ! A13 A(9,4,15) 100.1653 -DE/DX = 0.0 ! ! A14 A(9,4,18) 113.3642 -DE/DX = 0.0 ! ! A15 A(2,7,5) 117.0384 -DE/DX = 0.0 ! ! A16 A(2,7,11) 121.6004 -DE/DX = 0.0 ! ! A17 A(5,7,11) 121.3611 -DE/DX = 0.0 ! ! A18 A(3,8,10) 121.6831 -DE/DX = 0.0 ! ! A19 A(3,8,12) 116.9638 -DE/DX = 0.0 ! ! A20 A(10,8,12) 121.3501 -DE/DX = 0.0 ! ! A21 A(8,10,11) 120.2223 -DE/DX = 0.0 ! ! A22 A(8,10,13) 121.8865 -DE/DX = 0.0 ! ! A23 A(11,10,13) 117.8897 -DE/DX = 0.0 ! ! A24 A(7,11,10) 120.8151 -DE/DX = 0.0 ! ! A25 A(7,11,14) 121.5223 -DE/DX = 0.0 ! ! A26 A(10,11,14) 117.6619 -DE/DX = 0.0 ! ! A27 A(4,15,17) 121.3622 -DE/DX = 0.0 ! ! A28 A(17,15,18) 113.8457 -DE/DX = 0.0 ! ! A29 A(15,17,16) 130.4719 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -27.0027 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 160.3472 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 175.3469 -DE/DX = 0.0 ! ! D4 D(19,1,2,7) 2.6968 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 1.2402 -DE/DX = 0.0 ! ! D6 D(1,2,3,8) -171.6782 -DE/DX = 0.0 ! ! D7 D(7,2,3,4) 174.0933 -DE/DX = 0.0 ! ! D8 D(7,2,3,8) 1.1749 -DE/DX = 0.0 ! ! D9 D(1,2,7,5) -6.9744 -DE/DX = 0.0 ! ! D10 D(1,2,7,11) 173.11 -DE/DX = 0.0 ! ! D11 D(3,2,7,5) -179.9125 -DE/DX = 0.0 ! ! D12 D(3,2,7,11) 0.1719 -DE/DX = 0.0 ! ! D13 D(2,3,4,9) -166.4979 -DE/DX = 0.0 ! ! D14 D(2,3,4,15) -59.3391 -DE/DX = 0.0 ! ! D15 D(2,3,4,18) 21.5285 -DE/DX = 0.0 ! ! D16 D(8,3,4,9) 6.2494 -DE/DX = 0.0 ! ! D17 D(8,3,4,15) 113.4082 -DE/DX = 0.0 ! ! D18 D(8,3,4,18) -165.7242 -DE/DX = 0.0 ! ! D19 D(2,3,8,10) -1.959 -DE/DX = 0.0 ! ! D20 D(2,3,8,12) 178.6542 -DE/DX = 0.0 ! ! D21 D(4,3,8,10) -174.9165 -DE/DX = 0.0 ! ! D22 D(4,3,8,12) 5.6967 -DE/DX = 0.0 ! ! D23 D(3,4,15,17) 39.9506 -DE/DX = 0.0 ! ! D24 D(9,4,15,17) 164.7315 -DE/DX = 0.0 ! ! D25 D(2,7,11,10) -0.8439 -DE/DX = 0.0 ! ! D26 D(2,7,11,14) 179.4652 -DE/DX = 0.0 ! ! D27 D(5,7,11,10) 179.2442 -DE/DX = 0.0 ! ! D28 D(5,7,11,14) -0.4468 -DE/DX = 0.0 ! ! D29 D(3,8,10,11) 1.3378 -DE/DX = 0.0 ! ! D30 D(3,8,10,13) -179.1028 -DE/DX = 0.0 ! ! D31 D(12,8,10,11) -179.3021 -DE/DX = 0.0 ! ! D32 D(12,8,10,13) 0.2573 -DE/DX = 0.0 ! ! D33 D(8,10,11,7) 0.0911 -DE/DX = 0.0 ! ! D34 D(8,10,11,14) 179.7937 -DE/DX = 0.0 ! ! D35 D(13,10,11,7) -179.4856 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 0.2169 -DE/DX = 0.0 ! ! D37 D(4,15,17,16) -102.0762 -DE/DX = 0.0 ! ! D38 D(18,15,17,16) -134.3321 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.373286 0.466033 0.078915 2 6 0 -2.537242 0.802777 0.727288 3 6 0 -2.783704 2.162370 1.199909 4 6 0 -1.869586 3.158823 0.989978 5 1 0 -3.305910 -1.240784 0.749539 6 1 0 -0.789029 1.181450 -0.487898 7 6 0 -3.499035 -0.229285 1.105628 8 6 0 -3.955652 2.396553 2.037947 9 1 0 -1.923092 4.109631 1.506295 10 6 0 -4.820853 1.401691 2.344286 11 6 0 -4.584201 0.055768 1.863604 12 1 0 -4.109825 3.413709 2.399245 13 1 0 -5.702960 1.575574 2.956657 14 1 0 -5.305808 -0.713843 2.138059 15 8 0 -0.254137 2.275139 2.005980 16 8 0 -0.260258 -0.208722 2.817472 17 16 0 0.014497 0.851973 1.905045 18 1 0 -1.109324 3.131326 0.217014 19 1 0 -1.161924 -0.557503 -0.203804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374255 0.000000 3 C 2.474563 1.460345 0.000000 4 C 2.885735 2.462870 1.368431 0.000000 5 H 2.664206 2.183457 3.472318 4.634370 0.000000 6 H 1.083722 2.162480 2.790990 2.694759 3.705827 7 C 2.460978 1.460595 2.498119 3.761350 1.089600 8 C 3.772708 2.503965 1.459662 2.455803 3.913104 9 H 3.951645 3.452436 2.150895 1.083273 5.577796 10 C 4.230020 2.861513 2.457276 3.692105 3.438160 11 C 3.696404 2.457493 2.849570 4.214416 2.134530 12 H 4.643422 3.476410 2.182396 2.658885 5.003211 13 H 5.315877 3.948300 3.457245 4.590126 4.306866 14 H 4.593137 3.457653 3.938748 5.303137 2.491034 15 O 2.870355 3.002578 2.657287 2.103053 4.822206 16 O 3.032131 3.252177 3.821828 4.155722 3.823283 17 S 2.325864 2.810855 3.169273 3.115874 4.091446 18 H 2.681890 2.778754 2.169909 1.084540 4.921780 19 H 1.082696 2.146810 3.463855 3.966986 2.443851 6 7 8 9 10 6 H 0.000000 7 C 3.445813 0.000000 8 C 4.228933 2.823605 0.000000 9 H 3.719832 4.633607 2.710828 0.000000 10 C 4.932076 2.437531 1.353575 4.053663 0.000000 11 C 4.604351 1.354019 2.429968 4.862404 1.448643 12 H 4.934193 3.913811 1.090372 2.462411 2.134666 13 H 6.013901 3.397221 2.138017 4.776232 1.087818 14 H 5.557795 2.136619 3.392272 5.925183 2.180182 15 O 2.775192 4.196681 3.703644 2.529912 4.661786 16 O 3.624589 3.663401 4.588143 4.809612 4.859666 17 S 2.545660 3.762060 4.262098 3.811244 4.886280 18 H 2.097977 4.218300 3.457929 1.811502 4.614365 19 H 1.801032 2.698967 4.642931 5.028514 4.870211 11 12 13 14 15 11 C 0.000000 12 H 3.433323 0.000000 13 H 2.180871 2.495501 0.000000 14 H 1.090113 4.305262 2.463588 0.000000 15 O 4.867784 4.039471 5.575199 5.871187 0.000000 16 O 4.435797 5.302460 5.729405 5.116085 2.613067 17 S 4.667300 4.880241 5.858225 5.550832 1.451810 18 H 4.923929 3.720870 5.570233 6.007181 2.159815 19 H 4.045028 5.588963 5.929548 4.762409 3.705547 16 17 18 19 16 O 0.000000 17 S 1.425864 0.000000 18 H 4.317316 3.050881 0.000000 19 H 3.172185 2.796039 3.713128 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.678362 -0.620482 1.546232 2 6 0 0.489670 -0.335132 0.880761 3 6 0 0.762720 0.998607 0.352376 4 6 0 -0.129299 2.021944 0.524676 5 1 0 1.215002 -2.393767 0.939085 6 1 0 -1.245005 0.129604 2.085437 7 6 0 1.427887 -1.401891 0.541480 8 6 0 1.935777 1.173634 -0.498457 9 1 0 -0.057960 2.949649 -0.030081 10 6 0 2.778513 0.149009 -0.766983 11 6 0 2.515593 -1.170955 -0.231133 12 1 0 2.109815 2.171775 -0.901365 13 1 0 3.661483 0.279116 -1.388903 14 1 0 3.219652 -1.966222 -0.476484 15 8 0 -1.767306 1.132219 -0.449056 16 8 0 -1.816970 -1.382118 -1.158819 17 16 0 -2.065440 -0.279650 -0.289385 18 1 0 -0.886685 2.042005 1.300685 19 1 0 -0.910045 -1.626975 1.871079 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574795 0.8107753 0.6888958 ********************************************************************** 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 -- -1.16688 -1.09743 -1.08155 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84632 -0.77303 -0.74639 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61061 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00813 0.02268 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10420 0.14092 0.14311 0.15865 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18732 0.19371 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28458 0.29402 Alpha virt. eigenvalues -- 0.30006 0.30521 0.33599 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.529607 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.808456 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.141867 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.101552 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.838217 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826668 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.243013 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.079293 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852579 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.209045 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.058301 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856479 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846397 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857452 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.645448 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.621897 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.808464 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848857 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.826408 Mulliken charges: 1 1 C -0.529607 2 C 0.191544 3 C -0.141867 4 C -0.101552 5 H 0.161783 6 H 0.173332 7 C -0.243013 8 C -0.079293 9 H 0.147421 10 C -0.209045 11 C -0.058301 12 H 0.143521 13 H 0.153603 14 H 0.142548 15 O -0.645448 16 O -0.621897 17 S 1.191536 18 H 0.151143 19 H 0.173592 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.182683 2 C 0.191544 3 C -0.141867 4 C 0.197012 7 C -0.081230 8 C 0.064228 10 C -0.055442 11 C 0.084247 15 O -0.645448 16 O -0.621897 17 S 1.191536 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4336 Y= 1.3975 Z= 2.4956 Tot= 2.8929 N-N= 3.410634478802D+02 E-N=-6.107069215659D+02 KE=-3.438858406590D+01 1|1| IMPERIAL COLLEGE-CHWS-268|FTS|RPM6|ZDO|C8H8O2S1|XP715|16-Nov-2017 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|C,-1.373286482,0.466033361,0.0789 148652|C,-2.5372424424,0.8027765664,0.727287838|C,-2.7837041757,2.1623 699191,1.199909131|C,-1.8695856004,3.1588231054,0.9899783942|H,-3.3059 096622,-1.2407841767,0.7495387905|H,-0.789028936,1.181449622,-0.487897 9651|C,-3.499035034,-0.2292846543,1.1056275586|C,-3.9556522459,2.39655 34473,2.0379472176|H,-1.9230915824,4.1096305309,1.5062949976|C,-4.8208 525837,1.4016907737,2.3442855177|C,-4.5842007522,0.0557684815,1.863603 5119|H,-4.1098245854,3.4137090565,2.3992452791|H,-5.7029597141,1.57557 44429,2.9566572723|H,-5.3058083398,-0.713843093,2.1380589946|O,-0.2541 372928,2.2751386649,2.0059799228|O,-0.2602584107,-0.2087221174,2.81747 1951|S,0.0144974952,0.8519732637,1.9050447602|H,-1.1093242227,3.131326 2172,0.2170143365|H,-1.1619242928,-0.5575030809,-0.2038035439||Version =EM64W-G09RevD.01|State=1-A|HF=-0.0054082|RMSD=7.862e-009|RMSF=5.680e- 006|Dipole=-0.1555685,0.5128988,-1.004071|PG=C01 [X(C8H8O2S1)]||@ GOD GAVE US TWO ENDS... ONE TO SIT ON... AND THE OTHER TO THINK WITH... YOUR SUCCESS DEPENDS UPON WHICH END YOU USE THE MOST... IT'S A CASE OF HEADS YOU WIN TAILS YOU LOSE. SOURCE UNKNOWN(IT'S JUST AS WELL.) Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 11:15:42 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Desktop\TS comp\EX3\DA_endo_split_TSPM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.373286482,0.466033361,0.0789148652 C,0,-2.5372424424,0.8027765664,0.727287838 C,0,-2.7837041757,2.1623699191,1.199909131 C,0,-1.8695856004,3.1588231054,0.9899783942 H,0,-3.3059096622,-1.2407841767,0.7495387905 H,0,-0.789028936,1.181449622,-0.4878979651 C,0,-3.499035034,-0.2292846543,1.1056275586 C,0,-3.9556522459,2.3965534473,2.0379472176 H,0,-1.9230915824,4.1096305309,1.5062949976 C,0,-4.8208525837,1.4016907737,2.3442855177 C,0,-4.5842007522,0.0557684815,1.8636035119 H,0,-4.1098245854,3.4137090565,2.3992452791 H,0,-5.7029597141,1.5755744429,2.9566572723 H,0,-5.3058083398,-0.713843093,2.1380589946 O,0,-0.2541372928,2.2751386649,2.0059799228 O,0,-0.2602584107,-0.2087221174,2.817471951 S,0,0.0144974952,0.8519732637,1.9050447602 H,0,-1.1093242227,3.1313262172,0.2170143365 H,0,-1.1619242928,-0.5575030809,-0.2038035439 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3743 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0837 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.0827 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4603 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.4606 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3684 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.4597 calculate D2E/DX2 analytically ! ! R8 R(4,9) 1.0833 calculate D2E/DX2 analytically ! ! R9 R(4,15) 2.1031 calculate D2E/DX2 analytically ! ! R10 R(4,18) 1.0845 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.354 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.3536 calculate D2E/DX2 analytically ! ! R14 R(8,12) 1.0904 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.4486 calculate D2E/DX2 analytically ! ! R16 R(10,13) 1.0878 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0901 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.4518 calculate D2E/DX2 analytically ! ! R19 R(15,18) 2.1598 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4259 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 122.7942 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 121.3451 calculate D2E/DX2 analytically ! ! A3 A(6,1,19) 112.4735 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5852 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 120.4505 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 117.5736 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.034 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 118.0785 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 120.5032 calculate D2E/DX2 analytically ! ! A10 A(3,4,9) 122.2094 calculate D2E/DX2 analytically ! ! A11 A(3,4,15) 97.6453 calculate D2E/DX2 analytically ! ! A12 A(3,4,18) 123.9968 calculate D2E/DX2 analytically ! ! A13 A(9,4,15) 100.1653 calculate D2E/DX2 analytically ! ! A14 A(9,4,18) 113.3642 calculate D2E/DX2 analytically ! ! A15 A(2,7,5) 117.0384 calculate D2E/DX2 analytically ! ! A16 A(2,7,11) 121.6004 calculate D2E/DX2 analytically ! ! A17 A(5,7,11) 121.3611 calculate D2E/DX2 analytically ! ! A18 A(3,8,10) 121.6831 calculate D2E/DX2 analytically ! ! A19 A(3,8,12) 116.9638 calculate D2E/DX2 analytically ! ! A20 A(10,8,12) 121.3501 calculate D2E/DX2 analytically ! ! A21 A(8,10,11) 120.2223 calculate D2E/DX2 analytically ! ! A22 A(8,10,13) 121.8865 calculate D2E/DX2 analytically ! ! A23 A(11,10,13) 117.8897 calculate D2E/DX2 analytically ! ! A24 A(7,11,10) 120.8151 calculate D2E/DX2 analytically ! ! A25 A(7,11,14) 121.5223 calculate D2E/DX2 analytically ! ! A26 A(10,11,14) 117.6619 calculate D2E/DX2 analytically ! ! A27 A(4,15,17) 121.3622 calculate D2E/DX2 analytically ! ! A28 A(17,15,18) 113.8457 calculate D2E/DX2 analytically ! ! A29 A(15,17,16) 130.4719 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -27.0027 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 160.3472 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,3) 175.3469 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,7) 2.6968 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) 1.2402 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,8) -171.6782 calculate D2E/DX2 analytically ! ! D7 D(7,2,3,4) 174.0933 calculate D2E/DX2 analytically ! ! D8 D(7,2,3,8) 1.1749 calculate D2E/DX2 analytically ! ! D9 D(1,2,7,5) -6.9744 calculate D2E/DX2 analytically ! ! D10 D(1,2,7,11) 173.11 calculate D2E/DX2 analytically ! ! D11 D(3,2,7,5) -179.9125 calculate D2E/DX2 analytically ! ! D12 D(3,2,7,11) 0.1719 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,9) -166.4979 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,15) -59.3391 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,18) 21.5285 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,9) 6.2494 calculate D2E/DX2 analytically ! ! D17 D(8,3,4,15) 113.4082 calculate D2E/DX2 analytically ! ! D18 D(8,3,4,18) -165.7242 calculate D2E/DX2 analytically ! ! D19 D(2,3,8,10) -1.959 calculate D2E/DX2 analytically ! ! D20 D(2,3,8,12) 178.6542 calculate D2E/DX2 analytically ! ! D21 D(4,3,8,10) -174.9165 calculate D2E/DX2 analytically ! ! D22 D(4,3,8,12) 5.6967 calculate D2E/DX2 analytically ! ! D23 D(3,4,15,17) 39.9506 calculate D2E/DX2 analytically ! ! D24 D(9,4,15,17) 164.7315 calculate D2E/DX2 analytically ! ! D25 D(2,7,11,10) -0.8439 calculate D2E/DX2 analytically ! ! D26 D(2,7,11,14) 179.4652 calculate D2E/DX2 analytically ! ! D27 D(5,7,11,10) 179.2442 calculate D2E/DX2 analytically ! ! D28 D(5,7,11,14) -0.4468 calculate D2E/DX2 analytically ! ! D29 D(3,8,10,11) 1.3378 calculate D2E/DX2 analytically ! ! D30 D(3,8,10,13) -179.1028 calculate D2E/DX2 analytically ! ! D31 D(12,8,10,11) -179.3021 calculate D2E/DX2 analytically ! ! D32 D(12,8,10,13) 0.2573 calculate D2E/DX2 analytically ! ! D33 D(8,10,11,7) 0.0911 calculate D2E/DX2 analytically ! ! D34 D(8,10,11,14) 179.7937 calculate D2E/DX2 analytically ! ! D35 D(13,10,11,7) -179.4856 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,14) 0.2169 calculate D2E/DX2 analytically ! ! D37 D(4,15,17,16) -102.0762 calculate D2E/DX2 analytically ! ! D38 D(18,15,17,16) -134.3321 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 -1.373286 0.466033 0.078915 2 6 0 -2.537242 0.802777 0.727288 3 6 0 -2.783704 2.162370 1.199909 4 6 0 -1.869586 3.158823 0.989978 5 1 0 -3.305910 -1.240784 0.749539 6 1 0 -0.789029 1.181450 -0.487898 7 6 0 -3.499035 -0.229285 1.105628 8 6 0 -3.955652 2.396553 2.037947 9 1 0 -1.923092 4.109631 1.506295 10 6 0 -4.820853 1.401691 2.344286 11 6 0 -4.584201 0.055768 1.863604 12 1 0 -4.109825 3.413709 2.399245 13 1 0 -5.702960 1.575574 2.956657 14 1 0 -5.305808 -0.713843 2.138059 15 8 0 -0.254137 2.275139 2.005980 16 8 0 -0.260258 -0.208722 2.817472 17 16 0 0.014497 0.851973 1.905045 18 1 0 -1.109324 3.131326 0.217014 19 1 0 -1.161924 -0.557503 -0.203804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374255 0.000000 3 C 2.474563 1.460345 0.000000 4 C 2.885735 2.462870 1.368431 0.000000 5 H 2.664206 2.183457 3.472318 4.634370 0.000000 6 H 1.083722 2.162480 2.790990 2.694759 3.705827 7 C 2.460978 1.460595 2.498119 3.761350 1.089600 8 C 3.772708 2.503965 1.459662 2.455803 3.913104 9 H 3.951645 3.452436 2.150895 1.083273 5.577796 10 C 4.230020 2.861513 2.457276 3.692105 3.438160 11 C 3.696404 2.457493 2.849570 4.214416 2.134530 12 H 4.643422 3.476410 2.182396 2.658885 5.003211 13 H 5.315877 3.948300 3.457245 4.590126 4.306866 14 H 4.593137 3.457653 3.938748 5.303137 2.491034 15 O 2.870355 3.002578 2.657287 2.103053 4.822206 16 O 3.032131 3.252177 3.821828 4.155722 3.823283 17 S 2.325864 2.810855 3.169273 3.115874 4.091446 18 H 2.681890 2.778754 2.169909 1.084540 4.921780 19 H 1.082696 2.146810 3.463855 3.966986 2.443851 6 7 8 9 10 6 H 0.000000 7 C 3.445813 0.000000 8 C 4.228933 2.823605 0.000000 9 H 3.719832 4.633607 2.710828 0.000000 10 C 4.932076 2.437531 1.353575 4.053663 0.000000 11 C 4.604351 1.354019 2.429968 4.862404 1.448643 12 H 4.934193 3.913811 1.090372 2.462411 2.134666 13 H 6.013901 3.397221 2.138017 4.776232 1.087818 14 H 5.557795 2.136619 3.392272 5.925183 2.180182 15 O 2.775192 4.196681 3.703644 2.529912 4.661786 16 O 3.624589 3.663401 4.588143 4.809612 4.859666 17 S 2.545660 3.762060 4.262098 3.811244 4.886280 18 H 2.097977 4.218300 3.457929 1.811502 4.614365 19 H 1.801032 2.698967 4.642931 5.028514 4.870211 11 12 13 14 15 11 C 0.000000 12 H 3.433323 0.000000 13 H 2.180871 2.495501 0.000000 14 H 1.090113 4.305262 2.463588 0.000000 15 O 4.867784 4.039471 5.575199 5.871187 0.000000 16 O 4.435797 5.302460 5.729405 5.116085 2.613067 17 S 4.667300 4.880241 5.858225 5.550832 1.451810 18 H 4.923929 3.720870 5.570233 6.007181 2.159815 19 H 4.045028 5.588963 5.929548 4.762409 3.705547 16 17 18 19 16 O 0.000000 17 S 1.425864 0.000000 18 H 4.317316 3.050881 0.000000 19 H 3.172185 2.796039 3.713128 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.678362 -0.620482 1.546232 2 6 0 0.489670 -0.335132 0.880761 3 6 0 0.762720 0.998607 0.352376 4 6 0 -0.129299 2.021944 0.524676 5 1 0 1.215002 -2.393767 0.939085 6 1 0 -1.245005 0.129604 2.085437 7 6 0 1.427887 -1.401891 0.541480 8 6 0 1.935777 1.173634 -0.498457 9 1 0 -0.057960 2.949649 -0.030081 10 6 0 2.778513 0.149009 -0.766983 11 6 0 2.515593 -1.170955 -0.231133 12 1 0 2.109815 2.171775 -0.901365 13 1 0 3.661483 0.279116 -1.388903 14 1 0 3.219652 -1.966222 -0.476484 15 8 0 -1.767306 1.132219 -0.449056 16 8 0 -1.816970 -1.382118 -1.158819 17 16 0 -2.065440 -0.279650 -0.289385 18 1 0 -0.886685 2.042005 1.300685 19 1 0 -0.910045 -1.626975 1.871079 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574795 0.8107753 0.6888958 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0634478802 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Desktop\TS comp\EX3\DA_endo_split_TSPM6.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) = -0.540824829181E-02 A.U. after 2 cycles NFock= 1 Conv=0.87D-09 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.91D-05 Max=9.23D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.29D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.56D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.30D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16688 -1.09743 -1.08155 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84632 -0.77303 -0.74639 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61061 -0.59127 -0.56409 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51716 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43960 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37828 -0.34187 -0.31062 Alpha virt. eigenvalues -- -0.03547 -0.00813 0.02268 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10420 0.14092 0.14311 0.15865 Alpha virt. eigenvalues -- 0.16928 0.18169 0.18732 0.19371 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28458 0.29402 Alpha virt. eigenvalues -- 0.30006 0.30521 0.33599 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.529607 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.808456 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.141867 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.101552 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.838217 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826668 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.243013 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.079293 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852579 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.209045 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.058301 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856479 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846397 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857452 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.645448 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.621897 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.808464 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848857 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.826408 Mulliken charges: 1 1 C -0.529607 2 C 0.191544 3 C -0.141867 4 C -0.101552 5 H 0.161783 6 H 0.173332 7 C -0.243013 8 C -0.079293 9 H 0.147421 10 C -0.209045 11 C -0.058301 12 H 0.143521 13 H 0.153603 14 H 0.142548 15 O -0.645448 16 O -0.621897 17 S 1.191536 18 H 0.151143 19 H 0.173592 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.182683 2 C 0.191544 3 C -0.141867 4 C 0.197012 7 C -0.081230 8 C 0.064228 10 C -0.055442 11 C 0.084247 15 O -0.645448 16 O -0.621897 17 S 1.191536 APT charges: 1 1 C -0.820247 2 C 0.421745 3 C -0.389221 4 C 0.035278 5 H 0.181019 6 H 0.186403 7 C -0.377275 8 C 0.002250 9 H 0.187678 10 C -0.388807 11 C 0.092172 12 H 0.161269 13 H 0.194627 14 H 0.172866 15 O -0.518839 16 O -0.584833 17 S 1.084077 18 H 0.133659 19 H 0.226170 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.407674 2 C 0.421745 3 C -0.389221 4 C 0.356615 7 C -0.196256 8 C 0.163519 10 C -0.194180 11 C 0.265037 15 O -0.518839 16 O -0.584833 17 S 1.084077 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4336 Y= 1.3975 Z= 2.4956 Tot= 2.8929 N-N= 3.410634478802D+02 E-N=-6.107069215519D+02 KE=-3.438858406718D+01 Exact polarizability: 132.259 -0.515 127.162 -18.906 -2.747 59.993 Approx polarizability: 99.469 -5.279 124.266 -19.028 1.583 50.909 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -333.4571 -1.7201 -1.4107 -0.5937 0.0067 0.6608 Low frequencies --- 1.1832 63.4542 84.1211 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2300103 16.0833786 44.7147997 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -333.4571 63.4542 84.1211 Red. masses -- 7.0646 7.4414 5.2925 Frc consts -- 0.4628 0.0177 0.0221 IR Inten -- 32.7093 1.6148 0.0353 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.01 0.26 0.03 -0.04 -0.10 0.05 -0.08 -0.05 2 6 0.00 0.00 0.06 0.03 -0.02 -0.10 0.06 -0.05 -0.01 3 6 0.03 0.07 0.04 0.06 0.01 -0.02 -0.01 -0.06 -0.08 4 6 0.32 0.17 0.22 0.01 -0.02 -0.07 0.01 -0.06 -0.03 5 1 0.00 -0.02 -0.02 -0.04 -0.05 -0.29 0.30 0.05 0.31 6 1 -0.03 0.04 -0.06 0.07 -0.06 -0.03 -0.01 -0.10 -0.09 7 6 0.01 -0.02 -0.02 0.03 -0.01 -0.15 0.20 0.02 0.17 8 6 0.05 0.01 -0.01 0.16 0.09 0.15 -0.06 -0.07 -0.16 9 1 0.44 0.26 0.40 0.04 0.00 -0.04 -0.04 -0.06 -0.05 10 6 0.00 0.00 -0.02 0.21 0.11 0.18 0.06 -0.01 -0.01 11 6 -0.01 -0.02 -0.01 0.12 0.06 0.00 0.22 0.04 0.20 12 1 0.05 0.00 -0.02 0.21 0.12 0.26 -0.18 -0.11 -0.32 13 1 0.00 -0.04 -0.04 0.30 0.18 0.32 0.03 -0.01 -0.04 14 1 0.00 -0.01 -0.02 0.13 0.07 -0.01 0.34 0.10 0.38 15 8 -0.30 -0.10 -0.15 0.08 -0.04 -0.14 -0.11 0.04 0.13 16 8 -0.03 -0.05 -0.02 -0.42 -0.14 0.16 -0.17 0.14 -0.17 17 16 -0.09 -0.01 -0.13 -0.10 0.02 0.04 -0.08 0.02 0.00 18 1 -0.05 0.00 -0.14 -0.04 -0.05 -0.12 0.09 -0.04 0.05 19 1 0.15 0.02 0.25 0.03 -0.06 -0.15 0.08 -0.09 -0.04 4 5 6 A A A Frequencies -- 115.1213 176.7630 224.0297 Red. masses -- 6.5536 8.9261 4.8691 Frc consts -- 0.0512 0.1643 0.1440 IR Inten -- 2.6412 1.3592 19.2225 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 0.06 -0.01 -0.16 -0.08 0.20 -0.03 0.31 2 6 0.03 -0.02 0.13 -0.03 -0.15 -0.10 0.07 -0.05 0.12 3 6 -0.03 -0.01 0.13 -0.08 -0.11 -0.06 -0.07 -0.07 -0.01 4 6 -0.04 -0.03 0.19 -0.03 -0.11 0.09 -0.20 -0.15 -0.20 5 1 0.25 0.06 0.29 0.09 -0.10 -0.12 0.03 -0.08 -0.09 6 1 -0.08 -0.12 0.01 0.01 -0.20 0.00 0.14 -0.01 0.19 7 6 0.10 0.03 0.15 0.06 -0.08 -0.07 0.04 -0.06 -0.03 8 6 -0.16 0.01 -0.05 -0.11 -0.05 -0.09 -0.02 -0.01 0.08 9 1 -0.06 0.00 0.23 -0.01 -0.03 0.22 -0.27 -0.22 -0.34 10 6 -0.19 0.02 -0.17 0.03 0.04 0.02 0.02 0.03 0.06 11 6 -0.02 0.04 -0.02 0.14 0.03 0.08 -0.02 -0.03 -0.09 12 1 -0.25 0.00 -0.11 -0.24 -0.07 -0.18 0.00 0.03 0.16 13 1 -0.32 0.01 -0.36 0.04 0.10 0.05 0.08 0.10 0.16 14 1 0.01 0.08 -0.03 0.27 0.11 0.19 -0.08 -0.03 -0.24 15 8 0.28 0.01 -0.18 -0.10 0.16 -0.18 -0.05 0.06 -0.11 16 8 -0.21 -0.10 0.04 0.31 -0.05 0.38 -0.01 0.11 -0.06 17 16 0.08 0.07 -0.10 -0.10 0.18 -0.03 0.02 0.06 -0.01 18 1 -0.02 -0.08 0.20 -0.03 -0.19 0.09 -0.15 -0.06 -0.15 19 1 0.02 -0.10 0.00 -0.04 -0.19 -0.19 0.21 -0.01 0.37 7 8 9 A A A Frequencies -- 242.6794 295.1778 304.7172 Red. masses -- 3.9085 14.1889 9.0937 Frc consts -- 0.1356 0.7284 0.4975 IR Inten -- 0.1964 60.0660 71.2017 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.13 0.03 0.01 -0.03 0.08 0.18 0.16 2 6 0.09 0.02 0.09 0.04 0.04 0.02 0.04 0.02 0.04 3 6 0.10 0.02 0.11 -0.01 0.01 -0.04 0.06 -0.02 -0.03 4 6 -0.02 -0.04 -0.09 -0.09 -0.02 -0.09 -0.04 -0.09 0.04 5 1 0.28 0.10 0.37 0.02 0.03 0.10 -0.06 -0.02 -0.14 6 1 -0.07 -0.08 -0.11 -0.10 0.00 -0.15 0.05 0.33 -0.09 7 6 0.15 0.05 0.16 0.02 0.00 0.04 -0.01 0.01 -0.05 8 6 0.14 0.04 0.16 0.05 -0.01 0.05 0.01 0.01 -0.07 9 1 -0.04 -0.09 -0.18 -0.20 -0.09 -0.21 -0.22 -0.11 -0.02 10 6 -0.04 -0.04 -0.13 0.02 -0.04 0.03 0.07 0.04 0.02 11 6 -0.03 -0.03 -0.12 -0.04 -0.06 -0.06 0.01 0.03 -0.02 12 1 0.27 0.09 0.36 0.15 0.01 0.15 -0.04 0.00 -0.11 13 1 -0.14 -0.07 -0.27 0.07 -0.02 0.11 0.12 0.04 0.09 14 1 -0.12 -0.07 -0.25 -0.12 -0.09 -0.15 -0.03 0.01 -0.07 15 8 -0.08 0.01 -0.03 -0.27 0.22 0.48 0.34 -0.09 0.25 16 8 0.06 0.01 0.03 -0.15 -0.34 0.22 0.12 -0.06 0.02 17 16 -0.12 0.01 -0.01 0.21 0.09 -0.32 -0.31 -0.01 -0.18 18 1 -0.07 -0.01 -0.14 0.09 0.07 0.09 0.18 -0.11 0.26 19 1 -0.05 -0.07 -0.24 0.01 0.00 -0.07 0.02 0.27 0.36 10 11 12 A A A Frequencies -- 348.7770 420.3008 434.7281 Red. masses -- 2.7516 2.6372 2.5784 Frc consts -- 0.1972 0.2745 0.2871 IR Inten -- 15.2782 2.7054 9.3381 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.24 -0.05 0.11 -0.11 -0.05 -0.08 0.02 -0.02 2 6 0.06 -0.01 -0.04 0.06 0.15 -0.01 -0.03 -0.07 0.03 3 6 0.05 -0.01 -0.03 -0.01 0.13 -0.09 -0.09 -0.11 -0.12 4 6 -0.10 -0.17 0.16 -0.11 0.02 0.09 0.10 0.02 0.02 5 1 0.03 -0.01 0.04 -0.12 0.10 0.12 0.26 0.04 0.27 6 1 0.12 0.43 -0.14 -0.06 -0.33 0.07 -0.09 0.11 -0.14 7 6 0.03 -0.03 0.01 -0.03 0.06 0.06 0.10 0.02 0.13 8 6 0.05 0.01 -0.01 0.03 -0.02 -0.09 -0.06 -0.01 -0.05 9 1 -0.29 -0.05 0.34 -0.32 0.10 0.21 0.21 0.04 0.08 10 6 0.02 -0.02 -0.01 0.04 -0.07 0.10 0.08 0.08 0.10 11 6 0.02 -0.02 -0.01 -0.07 -0.10 -0.03 -0.09 0.01 -0.15 12 1 0.06 0.01 0.01 0.10 -0.07 -0.17 -0.07 0.03 0.02 13 1 0.02 -0.04 -0.02 0.16 -0.09 0.26 0.29 0.19 0.41 14 1 0.02 -0.02 -0.02 -0.22 -0.19 -0.15 -0.26 -0.05 -0.46 15 8 -0.09 0.02 -0.07 0.02 -0.01 -0.03 0.01 -0.01 -0.01 16 8 -0.03 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 17 16 0.03 -0.01 0.02 -0.02 0.00 0.01 0.01 0.00 0.01 18 1 -0.04 -0.44 0.24 -0.01 -0.21 0.20 0.11 0.07 0.03 19 1 -0.17 0.34 0.15 0.32 -0.22 -0.22 -0.11 0.07 0.12 13 14 15 A A A Frequencies -- 448.0427 490.0947 558.0250 Red. masses -- 2.8206 4.8936 6.7870 Frc consts -- 0.3336 0.6925 1.2452 IR Inten -- 6.1125 0.6698 1.6885 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 -0.07 0.13 0.12 -0.13 -0.14 0.03 0.10 2 6 0.12 0.03 0.21 0.16 -0.04 -0.11 -0.14 0.07 0.05 3 6 0.11 0.01 0.19 -0.15 0.10 0.08 -0.15 0.04 0.07 4 6 0.03 -0.02 -0.02 -0.07 0.21 0.00 -0.12 0.10 0.07 5 1 -0.19 -0.09 -0.37 0.05 -0.11 0.03 0.13 0.30 -0.09 6 1 -0.04 0.01 -0.02 0.27 0.30 -0.23 -0.14 0.03 0.10 7 6 -0.02 -0.01 -0.06 0.13 -0.16 -0.02 0.11 0.30 -0.15 8 6 -0.09 -0.05 -0.12 -0.17 -0.04 0.10 -0.02 -0.34 0.11 9 1 -0.07 -0.16 -0.26 0.12 0.15 -0.09 -0.07 0.11 0.10 10 6 0.07 0.04 0.07 -0.16 -0.05 0.14 0.22 -0.12 -0.12 11 6 0.00 0.01 -0.03 0.11 -0.18 -0.05 0.24 -0.08 -0.14 12 1 -0.36 -0.14 -0.46 -0.10 -0.08 0.02 -0.01 -0.31 0.13 13 1 0.09 0.07 0.10 -0.16 0.12 0.15 0.17 0.14 -0.13 14 1 -0.13 -0.04 -0.23 0.16 -0.07 -0.18 0.10 -0.23 0.00 15 8 -0.06 0.01 -0.03 0.03 -0.01 0.01 0.00 0.00 -0.01 16 8 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 17 16 -0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 18 1 0.08 0.11 0.02 -0.14 0.40 -0.09 -0.13 0.12 0.07 19 1 -0.17 0.00 -0.23 -0.02 0.21 0.01 -0.11 0.03 0.13 16 17 18 A A A Frequencies -- 702.8633 711.0897 747.8133 Red. masses -- 1.1923 2.2619 1.1285 Frc consts -- 0.3470 0.6739 0.3718 IR Inten -- 23.5999 0.2236 5.8820 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.02 -0.01 -0.06 0.01 0.05 0.03 2 6 -0.02 -0.01 -0.04 0.12 0.04 0.20 0.03 0.01 0.05 3 6 0.03 0.02 0.05 -0.12 -0.05 -0.17 -0.03 -0.02 -0.04 4 6 -0.04 -0.04 -0.05 0.00 0.02 0.00 0.00 0.00 -0.01 5 1 -0.01 0.00 0.00 -0.32 -0.15 -0.53 0.05 0.02 0.07 6 1 -0.03 0.01 -0.06 -0.28 -0.02 -0.30 0.35 -0.04 0.49 7 6 0.01 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.00 -0.01 8 6 0.01 0.00 -0.01 0.02 0.01 0.03 -0.01 -0.01 -0.01 9 1 0.36 0.21 0.41 0.17 0.17 0.29 0.15 0.09 0.18 10 6 0.03 0.01 0.02 -0.02 -0.01 -0.04 -0.01 0.00 -0.01 11 6 -0.01 0.00 -0.01 0.04 0.01 0.05 0.00 0.00 -0.01 12 1 -0.17 -0.08 -0.27 0.13 0.06 0.22 0.06 0.03 0.11 13 1 -0.05 -0.04 -0.10 -0.12 -0.04 -0.18 0.06 0.03 0.10 14 1 -0.10 -0.04 -0.13 -0.04 -0.01 -0.08 0.06 0.03 0.09 15 8 0.02 0.00 0.03 0.01 -0.01 0.01 0.01 -0.01 0.01 16 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 17 16 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 18 1 -0.46 -0.23 -0.45 -0.09 -0.10 -0.08 -0.12 -0.07 -0.12 19 1 0.06 0.02 0.11 0.10 0.02 0.10 -0.35 -0.08 -0.59 19 20 21 A A A Frequencies -- 812.5990 821.9248 853.9936 Red. masses -- 1.2638 5.8121 2.9231 Frc consts -- 0.4917 2.3134 1.2560 IR Inten -- 41.5203 3.1839 32.6007 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.14 0.00 -0.09 0.10 0.07 -0.07 2 6 -0.03 -0.01 -0.05 0.10 -0.05 -0.06 0.06 0.10 -0.07 3 6 -0.02 -0.01 -0.05 -0.10 0.03 0.05 0.01 -0.14 0.01 4 6 0.01 0.02 0.01 -0.11 0.11 0.05 0.07 -0.13 0.01 5 1 -0.13 -0.05 -0.20 0.01 -0.23 -0.01 -0.17 0.18 0.00 6 1 0.20 0.00 0.24 0.30 0.15 -0.12 0.11 -0.12 0.17 7 6 0.03 0.01 0.05 -0.10 -0.17 0.12 -0.05 0.16 0.00 8 6 0.04 0.02 0.05 0.02 -0.23 0.06 -0.10 -0.08 0.08 9 1 -0.09 -0.02 -0.06 -0.02 0.05 -0.05 0.52 -0.14 0.02 10 6 0.03 0.01 0.05 0.28 0.04 -0.20 -0.06 -0.01 0.03 11 6 0.03 0.01 0.04 -0.22 0.26 0.08 -0.03 0.03 0.01 12 1 -0.17 -0.07 -0.26 -0.10 -0.16 0.13 -0.15 -0.03 0.18 13 1 -0.33 -0.13 -0.48 0.26 -0.07 -0.19 -0.06 0.13 0.06 14 1 -0.27 -0.12 -0.43 -0.28 0.16 0.11 -0.10 -0.05 0.08 15 8 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 0.12 -0.02 16 8 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.01 -0.08 -0.05 17 16 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.03 0.01 18 1 0.16 0.05 0.15 -0.13 0.29 0.03 0.12 0.15 0.03 19 1 -0.11 -0.02 -0.13 0.04 0.05 -0.02 0.55 -0.02 0.03 22 23 24 A A A Frequencies -- 894.1010 898.2717 948.7338 Red. masses -- 2.8577 1.9840 1.5132 Frc consts -- 1.3460 0.9432 0.8025 IR Inten -- 59.0278 44.4600 4.0314 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.05 0.05 -0.04 0.00 0.01 -0.04 0.09 0.02 2 6 -0.03 -0.04 -0.01 0.04 0.01 0.09 -0.02 0.02 0.00 3 6 0.04 0.06 0.05 -0.03 0.00 -0.05 -0.02 -0.01 0.00 4 6 -0.05 0.06 0.00 -0.01 0.05 -0.01 -0.07 -0.04 0.09 5 1 -0.19 -0.19 -0.42 0.35 0.06 0.46 0.10 -0.04 0.11 6 1 0.20 0.02 0.25 -0.10 -0.07 0.04 -0.34 -0.27 0.13 7 6 0.07 -0.05 0.08 -0.04 -0.08 -0.08 0.01 -0.08 -0.02 8 6 0.02 0.05 -0.11 0.06 0.03 0.05 0.03 0.04 -0.08 9 1 0.08 0.15 0.15 0.01 0.14 0.15 0.32 -0.21 -0.22 10 6 -0.02 -0.02 -0.07 0.05 0.02 0.05 0.05 0.02 0.00 11 6 0.04 -0.01 0.02 -0.03 -0.02 -0.07 0.04 -0.02 0.02 12 1 0.31 0.12 0.20 -0.23 -0.10 -0.41 0.16 0.09 0.12 13 1 0.26 0.01 0.33 -0.15 -0.08 -0.25 -0.04 -0.12 -0.15 14 1 -0.03 -0.02 -0.17 0.26 0.12 0.30 -0.03 -0.02 -0.17 15 8 0.01 0.20 -0.02 0.01 0.12 -0.02 0.00 -0.01 0.00 16 8 0.02 -0.13 -0.09 0.01 -0.08 -0.05 0.00 0.00 0.00 17 16 -0.04 -0.04 0.03 -0.02 -0.03 0.02 0.00 0.00 0.00 18 1 -0.01 0.10 0.04 0.10 0.01 0.11 -0.22 0.48 -0.12 19 1 -0.03 0.02 0.30 0.09 -0.01 0.10 0.28 -0.08 -0.16 25 26 27 A A A Frequencies -- 958.9877 962.0417 985.2734 Red. masses -- 1.5531 1.5214 1.6856 Frc consts -- 0.8415 0.8296 0.9641 IR Inten -- 3.9131 2.9377 2.9920 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.12 0.02 0.00 0.02 0.01 0.01 -0.01 0.00 2 6 -0.03 0.01 -0.04 0.00 0.00 0.00 0.01 0.00 0.02 3 6 0.02 0.00 0.00 0.04 0.02 0.03 -0.01 -0.01 -0.02 4 6 0.03 0.03 -0.05 0.04 0.03 -0.07 -0.01 0.00 0.01 5 1 -0.06 -0.16 -0.21 0.22 0.03 0.27 0.21 0.10 0.34 6 1 -0.37 -0.34 0.22 -0.13 -0.08 0.00 -0.01 0.04 -0.08 7 6 0.05 -0.09 0.06 -0.03 -0.05 -0.06 -0.06 -0.01 -0.09 8 6 0.00 -0.03 0.08 -0.10 -0.07 -0.06 0.05 0.02 0.06 9 1 -0.19 0.11 0.11 -0.22 0.16 0.17 0.03 -0.01 -0.01 10 6 -0.02 0.01 -0.06 0.03 0.02 0.05 -0.07 -0.03 -0.11 11 6 0.00 0.01 -0.02 0.04 0.04 0.05 0.08 0.03 0.13 12 1 -0.23 -0.09 -0.17 0.25 0.10 0.49 -0.16 -0.07 -0.25 13 1 0.14 0.19 0.22 -0.19 0.03 -0.25 0.27 0.09 0.41 14 1 0.13 0.11 -0.03 -0.17 -0.03 -0.33 -0.36 -0.16 -0.51 15 8 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.01 0.00 16 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.14 -0.24 0.09 0.10 -0.36 0.03 0.00 0.05 0.01 19 1 0.39 -0.10 -0.21 0.10 -0.02 -0.04 -0.07 0.01 -0.02 28 29 30 A A A Frequencies -- 1037.4663 1054.7835 1106.1913 Red. masses -- 1.3557 1.2913 1.7958 Frc consts -- 0.8597 0.8465 1.2947 IR Inten -- 112.2343 6.1916 5.2001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.01 -0.08 -0.01 0.01 -0.02 0.00 0.02 0.00 2 6 0.03 0.01 0.04 0.00 0.00 0.01 0.01 -0.04 0.00 3 6 0.00 0.00 0.00 -0.02 -0.01 -0.04 0.02 0.02 -0.02 4 6 0.00 0.02 0.00 0.09 0.03 0.08 -0.01 -0.01 0.01 5 1 0.07 0.00 0.07 0.00 0.00 -0.01 0.50 -0.15 -0.30 6 1 0.46 -0.05 0.56 0.05 -0.01 0.08 -0.05 -0.03 0.00 7 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.03 0.05 -0.03 8 6 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.06 0.01 9 1 0.01 0.03 0.03 -0.43 -0.23 -0.41 0.05 -0.02 -0.02 10 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.10 -0.11 0.09 11 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.16 -0.02 12 1 0.02 0.01 0.00 -0.04 -0.02 -0.02 0.46 -0.25 -0.25 13 1 0.01 -0.01 0.01 -0.01 0.04 0.01 -0.03 -0.32 0.11 14 1 0.00 0.01 -0.04 0.00 0.00 0.00 0.07 0.27 -0.12 15 8 -0.02 -0.07 0.00 0.02 0.04 0.01 0.00 0.00 0.00 16 8 -0.01 0.04 0.03 0.01 -0.04 -0.03 0.00 0.00 0.00 17 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 18 1 0.02 0.01 0.03 -0.50 -0.29 -0.47 -0.02 0.05 0.00 19 1 0.39 0.06 0.52 0.08 0.00 0.05 0.05 -0.02 -0.04 31 32 33 A A A Frequencies -- 1167.2137 1185.7835 1194.5093 Red. masses -- 1.3588 13.5038 1.0618 Frc consts -- 1.0907 11.1871 0.8927 IR Inten -- 6.2920 185.3317 2.8679 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.01 0.00 0.01 0.03 0.00 0.01 0.00 2 6 -0.02 0.08 0.00 0.01 -0.01 -0.01 0.01 -0.04 0.00 3 6 0.05 0.05 -0.06 0.00 -0.05 0.00 0.02 0.03 -0.02 4 6 0.00 -0.04 0.02 0.04 0.07 0.04 -0.01 0.00 0.01 5 1 -0.28 0.06 0.16 0.05 -0.02 -0.07 0.24 -0.12 -0.12 6 1 0.05 0.04 -0.02 0.01 -0.01 0.04 -0.03 -0.03 0.02 7 6 -0.01 -0.06 0.02 0.01 0.01 0.00 -0.02 0.00 0.01 8 6 -0.01 -0.07 0.03 0.00 0.03 -0.01 -0.01 0.01 0.00 9 1 0.16 -0.09 -0.07 -0.16 -0.01 -0.11 0.03 -0.01 -0.01 10 6 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 11 6 0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 12 1 0.27 -0.17 -0.14 -0.22 0.11 0.12 0.25 -0.09 -0.15 13 1 -0.13 0.54 -0.07 0.07 -0.31 0.04 -0.14 0.62 -0.08 14 1 0.31 0.38 -0.31 -0.05 -0.08 0.05 -0.34 -0.41 0.34 15 8 0.00 0.01 0.00 0.06 0.34 -0.05 0.00 0.00 0.00 16 8 0.00 0.02 0.01 -0.10 0.45 0.35 0.00 0.01 0.01 17 16 0.00 -0.01 -0.01 0.01 -0.40 -0.16 0.00 -0.01 0.00 18 1 -0.02 0.05 -0.02 -0.21 -0.15 -0.18 -0.01 0.04 0.00 19 1 -0.18 0.03 0.09 -0.01 -0.03 -0.13 0.02 -0.01 -0.01 34 35 36 A A A Frequencies -- 1272.7753 1307.3393 1322.7588 Red. masses -- 1.3231 1.1620 1.1883 Frc consts -- 1.2628 1.1702 1.2250 IR Inten -- 1.4725 20.4113 25.6448 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 -0.02 0.00 0.01 -0.02 -0.01 0.01 2 6 -0.04 0.10 0.00 -0.04 -0.02 0.03 -0.03 0.06 0.01 3 6 0.06 0.05 -0.06 -0.03 -0.04 0.03 -0.04 0.03 0.02 4 6 -0.01 -0.03 0.02 0.00 0.00 -0.01 -0.02 0.02 0.00 5 1 0.57 -0.27 -0.30 0.07 -0.03 -0.04 0.08 -0.06 -0.04 6 1 0.09 0.11 -0.05 0.30 0.44 -0.26 0.13 0.20 -0.10 7 6 -0.01 -0.03 0.01 -0.03 0.03 0.01 0.01 -0.04 0.00 8 6 0.00 -0.03 0.01 0.04 0.02 -0.03 -0.03 0.01 0.02 9 1 0.10 -0.05 -0.03 -0.18 0.08 0.12 0.47 -0.22 -0.32 10 6 -0.01 -0.02 0.01 0.01 -0.01 -0.01 0.01 0.05 -0.02 11 6 -0.01 -0.03 0.01 -0.01 -0.04 0.01 0.01 -0.02 0.00 12 1 -0.54 0.19 0.31 0.08 0.00 -0.05 0.20 -0.07 -0.11 13 1 -0.03 0.08 0.00 -0.03 0.19 -0.03 0.07 -0.20 0.01 14 1 0.05 0.04 -0.04 0.14 0.15 -0.13 -0.05 -0.10 0.06 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.08 -0.01 -0.03 0.14 -0.03 0.12 -0.58 0.16 19 1 -0.07 0.00 0.02 0.52 -0.24 -0.34 0.14 -0.08 -0.10 37 38 39 A A A Frequencies -- 1359.2561 1382.5818 1446.7064 Red. masses -- 1.8923 1.9371 6.5337 Frc consts -- 2.0599 2.1817 8.0570 IR Inten -- 5.7149 10.9676 22.7817 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 0.04 0.07 0.00 -0.05 0.05 -0.03 -0.03 2 6 -0.04 0.09 0.01 -0.04 0.09 -0.01 -0.11 0.36 -0.02 3 6 0.08 0.04 -0.07 -0.06 -0.06 0.05 -0.23 -0.24 0.22 4 6 0.04 -0.07 0.00 0.06 -0.06 -0.02 0.05 0.00 -0.03 5 1 -0.20 0.04 0.12 0.42 -0.20 -0.22 -0.05 -0.02 0.04 6 1 0.15 0.24 -0.11 -0.04 -0.16 0.09 0.06 0.04 -0.02 7 6 0.08 -0.10 -0.02 -0.05 0.02 0.03 0.16 -0.18 -0.06 8 6 -0.09 -0.04 0.07 -0.05 0.03 0.03 0.20 0.03 -0.15 9 1 -0.24 0.08 0.20 -0.26 0.08 0.18 -0.22 0.05 0.11 10 6 -0.03 0.07 0.00 0.04 0.13 -0.06 -0.06 -0.16 0.08 11 6 0.04 0.06 -0.04 -0.01 -0.13 0.04 0.00 0.18 -0.05 12 1 0.13 -0.11 -0.05 0.46 -0.17 -0.25 -0.01 0.05 0.00 13 1 0.08 -0.42 0.06 0.09 -0.17 -0.01 -0.15 0.39 -0.01 14 1 -0.25 -0.31 0.25 0.13 0.06 -0.10 -0.26 -0.20 0.23 15 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.06 0.42 -0.13 0.00 0.18 -0.07 0.02 -0.11 0.01 19 1 0.14 -0.11 -0.10 -0.23 0.15 0.15 -0.23 0.12 0.10 40 41 42 A A A Frequencies -- 1575.2976 1650.1872 1661.8744 Red. masses -- 8.4155 9.6652 9.8384 Frc consts -- 12.3043 15.5070 16.0093 IR Inten -- 116.1814 76.1351 9.7510 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.10 -0.20 -0.32 -0.07 0.20 -0.08 -0.01 0.05 2 6 -0.34 -0.20 0.24 0.43 0.04 -0.24 0.08 0.02 -0.04 3 6 -0.21 0.38 0.00 -0.35 0.30 0.11 0.15 -0.17 -0.03 4 6 0.13 -0.25 -0.05 0.23 -0.27 -0.06 -0.14 0.16 0.04 5 1 -0.21 0.13 0.09 0.11 0.01 -0.06 0.05 0.15 -0.07 6 1 0.16 -0.15 0.15 -0.15 0.15 0.03 -0.05 0.04 0.02 7 6 0.16 0.00 -0.10 0.06 0.05 -0.06 0.31 0.07 -0.22 8 6 0.14 -0.11 -0.05 0.04 0.00 -0.02 0.24 -0.29 -0.08 9 1 0.08 -0.16 0.05 -0.07 -0.14 0.12 0.01 0.08 -0.06 10 6 -0.07 0.08 0.02 0.04 -0.02 -0.02 -0.21 0.40 0.03 11 6 -0.09 -0.02 0.06 -0.13 -0.04 0.10 -0.31 -0.18 0.25 12 1 -0.19 0.03 0.11 -0.07 0.03 0.03 0.03 -0.19 0.05 13 1 -0.07 0.08 0.01 0.00 0.11 -0.04 -0.17 0.10 0.09 14 1 -0.08 -0.02 0.05 -0.01 0.10 -0.02 -0.18 0.03 0.11 15 8 0.04 0.06 0.01 0.01 0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 16 0.00 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 0.21 0.06 0.01 0.18 0.04 -0.10 -0.11 -0.02 0.07 19 1 0.13 0.13 0.02 0.01 -0.19 0.00 0.00 -0.04 0.00 43 44 45 A A A Frequencies -- 1735.5630 2708.0673 2717.1189 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0526 4.7360 4.7626 IR Inten -- 37.1675 39.7829 50.7831 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.02 0.00 0.00 0.00 0.02 -0.08 -0.02 2 6 -0.09 0.03 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.09 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.02 0.00 -0.05 -0.04 0.07 0.00 0.00 0.00 5 1 -0.04 0.18 -0.03 0.00 -0.01 0.00 -0.01 -0.06 0.02 6 1 0.01 0.01 0.01 0.00 0.01 0.00 -0.44 0.52 0.42 7 6 0.37 0.01 -0.24 0.00 0.00 0.00 0.00 0.01 0.00 8 6 -0.32 0.29 0.13 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 0.02 -0.01 0.01 0.53 -0.29 0.00 0.00 0.00 10 6 0.27 -0.32 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.34 -0.07 0.24 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.10 0.13 -0.10 -0.01 -0.05 0.02 0.00 -0.01 0.00 13 1 0.08 0.22 -0.12 0.01 0.00 -0.01 0.00 0.00 0.00 14 1 0.02 0.26 -0.08 0.00 0.00 0.00 -0.01 0.02 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.01 -0.02 0.56 -0.06 -0.56 -0.01 0.00 0.01 19 1 0.00 0.02 0.00 0.00 0.01 0.00 0.16 0.53 -0.20 46 47 48 A A A Frequencies -- 2744.2750 2747.3627 2756.1467 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7485 4.7575 4.7992 IR Inten -- 59.8577 53.2096 80.6963 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 0.01 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 1 0.08 0.37 -0.15 -0.07 -0.32 0.13 0.15 0.69 -0.28 6 1 -0.02 0.02 0.02 0.02 -0.02 -0.02 -0.06 0.08 0.06 7 6 -0.01 -0.03 0.01 0.01 0.02 -0.01 -0.01 -0.05 0.02 8 6 0.00 -0.04 0.01 -0.01 -0.05 0.02 0.00 -0.01 0.00 9 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 10 6 0.02 0.00 -0.02 0.01 -0.01 0.00 -0.03 0.00 0.02 11 6 -0.03 0.03 0.01 0.03 -0.03 -0.01 0.02 -0.03 0.00 12 1 0.09 0.55 -0.22 0.11 0.65 -0.26 0.02 0.13 -0.05 13 1 -0.30 -0.04 0.21 -0.12 -0.02 0.08 0.38 0.05 -0.27 14 1 0.37 -0.41 -0.13 -0.38 0.43 0.13 -0.25 0.28 0.09 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 0.00 -0.03 0.04 0.00 -0.04 0.04 0.00 -0.04 19 1 0.01 0.03 -0.01 0.00 0.00 0.00 -0.02 -0.08 0.02 49 50 51 A A A Frequencies -- 2761.7914 2765.5233 2775.9240 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7552 4.8364 4.7822 IR Inten -- 212.3157 202.9171 125.5161 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.04 0.02 -0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.05 0.00 0.01 -0.02 0.00 0.01 -0.01 0.00 5 1 0.04 0.17 -0.07 -0.05 -0.22 0.09 -0.03 -0.15 0.06 6 1 0.03 -0.04 -0.03 0.10 -0.13 -0.09 -0.29 0.39 0.27 7 6 0.00 -0.01 0.01 0.01 0.02 -0.01 0.00 0.01 0.00 8 6 0.00 0.01 0.00 -0.01 -0.02 0.01 0.00 -0.01 0.00 9 1 0.04 0.61 -0.36 0.02 0.24 -0.14 0.01 0.15 -0.09 10 6 0.02 0.00 -0.01 -0.05 0.00 0.03 -0.01 0.00 0.01 11 6 0.01 -0.01 0.00 -0.02 0.02 0.01 -0.01 0.01 0.00 12 1 -0.01 -0.07 0.03 0.05 0.29 -0.12 0.01 0.07 -0.03 13 1 -0.23 -0.03 0.16 0.59 0.08 -0.41 0.10 0.01 -0.07 14 1 -0.14 0.16 0.05 0.21 -0.23 -0.07 0.08 -0.09 -0.03 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.38 0.01 0.40 -0.15 0.00 0.15 -0.09 0.00 0.10 19 1 0.02 0.08 -0.03 0.05 0.21 -0.07 -0.17 -0.70 0.23 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.846752225.945102619.75920 X 0.99948 -0.01444 -0.02897 Y 0.01347 0.99936 -0.03329 Z 0.02944 0.03288 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03891 0.03306 Rotational constants (GHZ): 1.65748 0.81078 0.68890 1 imaginary frequencies ignored. Zero-point vibrational energy 346559.5 (Joules/Mol) 82.82970 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.30 121.03 165.63 254.32 322.33 (Kelvin) 349.16 424.69 438.42 501.81 604.72 625.48 644.63 705.14 802.87 1011.26 1023.10 1075.94 1169.15 1182.56 1228.70 1286.41 1292.41 1365.01 1379.77 1384.16 1417.59 1492.68 1517.60 1591.56 1679.36 1706.08 1718.63 1831.24 1880.97 1903.15 1955.66 1989.22 2081.49 2266.50 2374.25 2391.06 2497.09 3896.30 3909.32 3948.39 3952.84 3965.48 3973.60 3978.97 3993.93 Zero-point correction= 0.131998 (Hartree/Particle) Thermal correction to Energy= 0.142192 Thermal correction to Enthalpy= 0.143136 Thermal correction to Gibbs Free Energy= 0.095967 Sum of electronic and zero-point Energies= 0.126589 Sum of electronic and thermal Energies= 0.136784 Sum of electronic and thermal Enthalpies= 0.137728 Sum of electronic and thermal Free Energies= 0.090559 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.227 38.188 99.275 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.226 27.780 Vibration 1 0.597 1.972 4.347 Vibration 2 0.601 1.960 3.792 Vibration 3 0.608 1.937 3.181 Vibration 4 0.628 1.871 2.362 Vibration 5 0.649 1.804 1.926 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.391 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.395 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.721487D-44 -44.141772 -101.640186 Total V=0 0.373896D+17 16.572751 38.160170 Vib (Bot) 0.934322D-58 -58.029504 -133.617870 Vib (Bot) 1 0.325302D+01 0.512286 1.179583 Vib (Bot) 2 0.244658D+01 0.388559 0.894691 Vib (Bot) 3 0.177712D+01 0.249716 0.574992 Vib (Bot) 4 0.113753D+01 0.055963 0.128859 Vib (Bot) 5 0.881432D+00 -0.054811 -0.126207 Vib (Bot) 6 0.806992D+00 -0.093131 -0.214442 Vib (Bot) 7 0.646016D+00 -0.189756 -0.436930 Vib (Bot) 8 0.622442D+00 -0.205901 -0.474104 Vib (Bot) 9 0.529409D+00 -0.276208 -0.635993 Vib (Bot) 10 0.417675D+00 -0.379162 -0.873052 Vib (Bot) 11 0.399317D+00 -0.398682 -0.918000 Vib (Bot) 12 0.383355D+00 -0.416399 -0.958794 Vib (Bot) 13 0.338286D+00 -0.470716 -1.083863 Vib (Bot) 14 0.279058D+00 -0.554306 -1.276336 Vib (V=0) 0.484194D+03 2.685019 6.182486 Vib (V=0) 1 0.379122D+01 0.578779 1.332688 Vib (V=0) 2 0.299715D+01 0.476708 1.097661 Vib (V=0) 3 0.234612D+01 0.370349 0.852761 Vib (V=0) 4 0.174257D+01 0.241190 0.555360 Vib (V=0) 5 0.151337D+01 0.179946 0.414340 Vib (V=0) 6 0.144933D+01 0.161169 0.371105 Vib (V=0) 7 0.131691D+01 0.119555 0.275286 Vib (V=0) 8 0.129839D+01 0.113407 0.261129 Vib (V=0) 9 0.122820D+01 0.089269 0.205549 Vib (V=0) 10 0.115150D+01 0.061264 0.141065 Vib (V=0) 11 0.113989D+01 0.056861 0.130928 Vib (V=0) 12 0.113005D+01 0.053097 0.122261 Vib (V=0) 13 0.110369D+01 0.042846 0.098656 Vib (V=0) 14 0.107260D+01 0.030439 0.070088 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902023D+06 5.955218 13.712396 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015017 -0.000005914 -0.000011278 2 6 -0.000023279 0.000006297 0.000018544 3 6 -0.000007202 -0.000005502 0.000000907 4 6 0.000005771 0.000001510 -0.000001503 5 1 0.000000195 -0.000000186 0.000000205 6 1 0.000003790 0.000000196 -0.000002065 7 6 0.000004474 0.000002348 -0.000003125 8 6 0.000000951 0.000001479 -0.000003667 9 1 -0.000001485 0.000001430 0.000001970 10 6 -0.000000739 -0.000002894 0.000000245 11 6 -0.000002720 0.000002554 0.000001807 12 1 -0.000000249 0.000000197 -0.000000478 13 1 -0.000000160 -0.000000038 -0.000000108 14 1 0.000000046 -0.000000158 0.000000381 15 8 0.000002406 0.000007910 0.000003808 16 8 -0.000001784 -0.000005804 0.000004459 17 16 0.000008264 -0.000000694 -0.000000180 18 1 -0.000002500 0.000002184 -0.000003110 19 1 -0.000000798 -0.000004915 -0.000006813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023279 RMS 0.000005681 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027368 RMS 0.000006049 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 --- -0.03908 0.00557 0.00702 0.00854 0.01075 Eigenvalues --- 0.01451 0.01751 0.01964 0.02274 0.02312 Eigenvalues --- 0.02665 0.02763 0.02888 0.03060 0.03299 Eigenvalues --- 0.03445 0.06440 0.07426 0.08136 0.08681 Eigenvalues --- 0.09753 0.10323 0.10870 0.10939 0.11148 Eigenvalues --- 0.11329 0.13955 0.14789 0.14969 0.16478 Eigenvalues --- 0.19685 0.24028 0.26152 0.26251 0.26430 Eigenvalues --- 0.26931 0.27281 0.27437 0.28033 0.28420 Eigenvalues --- 0.31188 0.40346 0.41842 0.44155 0.46897 Eigenvalues --- 0.49352 0.60792 0.64174 0.67705 0.70874 Eigenvalues --- 0.89995 Eigenvectors required to have negative eigenvalues: R9 D1 D15 D18 D2 1 0.70907 0.30530 -0.29622 -0.25697 0.23903 R19 R18 A29 R1 D4 1 0.17503 -0.14829 0.13237 -0.12577 -0.11686 Angle between quadratic step and forces= 76.72 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008325 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59697 0.00003 0.00000 0.00004 0.00004 2.59701 R2 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R3 2.04600 0.00001 0.00000 0.00002 0.00002 2.04601 R4 2.75965 0.00000 0.00000 -0.00002 -0.00002 2.75963 R5 2.76012 0.00000 0.00000 -0.00001 -0.00001 2.76011 R6 2.58596 0.00001 0.00000 0.00002 0.00002 2.58598 R7 2.75836 0.00000 0.00000 -0.00001 -0.00001 2.75835 R8 2.04709 0.00000 0.00000 0.00001 0.00001 2.04710 R9 3.97419 0.00001 0.00000 -0.00007 -0.00007 3.97413 R10 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R11 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R12 2.55873 0.00000 0.00000 0.00001 0.00001 2.55873 R13 2.55789 0.00000 0.00000 0.00001 0.00001 2.55789 R14 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R15 2.73754 0.00000 0.00000 -0.00001 -0.00001 2.73753 R16 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R17 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R18 2.74352 0.00001 0.00000 0.00003 0.00003 2.74355 R19 4.08146 0.00000 0.00000 0.00007 0.00007 4.08153 R20 2.69449 0.00001 0.00000 0.00002 0.00002 2.69451 A1 2.14316 0.00000 0.00000 0.00003 0.00003 2.14319 A2 2.11787 0.00000 0.00000 -0.00001 -0.00001 2.11786 A3 1.96303 0.00000 0.00000 -0.00003 -0.00003 1.96300 A4 2.12206 0.00001 0.00000 0.00002 0.00002 2.12208 A5 2.10226 -0.00001 0.00000 -0.00001 -0.00001 2.10224 A6 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A7 2.11244 0.00001 0.00000 0.00000 0.00000 2.11244 A8 2.06086 0.00000 0.00000 0.00001 0.00001 2.06087 A9 2.10318 -0.00001 0.00000 0.00000 0.00000 2.10318 A10 2.13296 0.00000 0.00000 -0.00003 -0.00003 2.13293 A11 1.70423 0.00002 0.00000 0.00005 0.00005 1.70428 A12 2.16415 0.00000 0.00000 0.00000 0.00000 2.16416 A13 1.74821 -0.00001 0.00000 -0.00003 -0.00003 1.74819 A14 1.97858 0.00000 0.00000 0.00002 0.00002 1.97860 A15 2.04271 0.00000 0.00000 0.00001 0.00001 2.04271 A16 2.12233 0.00000 0.00000 0.00000 0.00000 2.12233 A17 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A18 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A19 2.04140 0.00000 0.00000 0.00000 0.00000 2.04141 A20 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A21 2.09828 0.00000 0.00000 0.00000 0.00000 2.09827 A22 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A23 2.05756 0.00000 0.00000 0.00000 0.00000 2.05757 A24 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A25 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A26 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A27 2.11817 0.00001 0.00000 0.00000 0.00000 2.11817 A28 1.98698 0.00001 0.00000 0.00000 0.00000 1.98698 A29 2.27716 0.00000 0.00000 -0.00002 -0.00002 2.27715 D1 -0.47129 0.00000 0.00000 0.00009 0.00009 -0.47120 D2 2.79859 0.00000 0.00000 0.00004 0.00004 2.79862 D3 3.06038 0.00001 0.00000 0.00014 0.00014 3.06052 D4 0.04707 0.00000 0.00000 0.00009 0.00009 0.04716 D5 0.02165 0.00000 0.00000 -0.00011 -0.00011 0.02154 D6 -2.99635 -0.00001 0.00000 -0.00014 -0.00014 -2.99649 D7 3.03850 0.00000 0.00000 -0.00006 -0.00006 3.03844 D8 0.02051 0.00000 0.00000 -0.00009 -0.00009 0.02041 D9 -0.12173 0.00000 0.00000 0.00012 0.00012 -0.12161 D10 3.02134 0.00000 0.00000 0.00011 0.00011 3.02145 D11 -3.14007 0.00000 0.00000 0.00007 0.00007 -3.14000 D12 0.00300 0.00000 0.00000 0.00006 0.00006 0.00306 D13 -2.90594 -0.00001 0.00000 0.00006 0.00006 -2.90588 D14 -1.03566 -0.00001 0.00000 0.00005 0.00005 -1.03562 D15 0.37574 0.00000 0.00000 0.00016 0.00016 0.37590 D16 0.10907 0.00000 0.00000 0.00009 0.00009 0.10917 D17 1.97935 -0.00001 0.00000 0.00008 0.00008 1.97943 D18 -2.89243 0.00000 0.00000 0.00020 0.00020 -2.89224 D19 -0.03419 0.00000 0.00000 0.00006 0.00006 -0.03413 D20 3.11810 0.00000 0.00000 0.00007 0.00007 3.11818 D21 -3.05287 0.00000 0.00000 0.00003 0.00003 -3.05284 D22 0.09943 0.00000 0.00000 0.00004 0.00004 0.09946 D23 0.69727 0.00000 0.00000 0.00001 0.00001 0.69728 D24 2.87511 0.00000 0.00000 -0.00001 -0.00001 2.87509 D25 -0.01473 0.00000 0.00000 0.00001 0.00001 -0.01472 D26 3.13226 0.00000 0.00000 0.00001 0.00001 3.13227 D27 3.12840 0.00000 0.00000 0.00000 0.00000 3.12840 D28 -0.00780 0.00000 0.00000 0.00000 0.00000 -0.00780 D29 0.02335 0.00000 0.00000 0.00001 0.00001 0.02336 D30 -3.12593 0.00000 0.00000 0.00001 0.00001 -3.12592 D31 -3.12941 0.00000 0.00000 0.00000 0.00000 -3.12942 D32 0.00449 0.00000 0.00000 0.00000 0.00000 0.00449 D33 0.00159 0.00000 0.00000 -0.00004 -0.00004 0.00155 D34 3.13799 0.00000 0.00000 -0.00005 -0.00005 3.13795 D35 -3.13262 0.00000 0.00000 -0.00005 -0.00005 -3.13267 D36 0.00379 0.00000 0.00000 -0.00005 -0.00005 0.00373 D37 -1.78157 0.00000 0.00000 0.00002 0.00002 -1.78155 D38 -2.34454 0.00000 0.00000 0.00002 0.00002 -2.34451 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000264 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-3.193720D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3743 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0837 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0827 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4603 -DE/DX = 0.0 ! ! R5 R(2,7) 1.4606 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3684 -DE/DX = 0.0 ! ! R7 R(3,8) 1.4597 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0833 -DE/DX = 0.0 ! ! R9 R(4,15) 2.1031 -DE/DX = 0.0 ! ! R10 R(4,18) 1.0845 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0896 -DE/DX = 0.0 ! ! R12 R(7,11) 1.354 -DE/DX = 0.0 ! ! R13 R(8,10) 1.3536 -DE/DX = 0.0 ! ! R14 R(8,12) 1.0904 -DE/DX = 0.0 ! ! R15 R(10,11) 1.4486 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0878 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0901 -DE/DX = 0.0 ! ! R18 R(15,17) 1.4518 -DE/DX = 0.0 ! ! R19 R(15,18) 2.1598 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 122.7942 -DE/DX = 0.0 ! ! A2 A(2,1,19) 121.3451 -DE/DX = 0.0 ! ! A3 A(6,1,19) 112.4735 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.5852 -DE/DX = 0.0 ! ! A5 A(1,2,7) 120.4505 -DE/DX = 0.0 ! ! A6 A(3,2,7) 117.5736 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.034 -DE/DX = 0.0 ! ! A8 A(2,3,8) 118.0785 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.5032 -DE/DX = 0.0 ! ! A10 A(3,4,9) 122.2094 -DE/DX = 0.0 ! ! A11 A(3,4,15) 97.6453 -DE/DX = 0.0 ! ! A12 A(3,4,18) 123.9968 -DE/DX = 0.0 ! ! A13 A(9,4,15) 100.1653 -DE/DX = 0.0 ! ! A14 A(9,4,18) 113.3642 -DE/DX = 0.0 ! ! A15 A(2,7,5) 117.0384 -DE/DX = 0.0 ! ! A16 A(2,7,11) 121.6004 -DE/DX = 0.0 ! ! A17 A(5,7,11) 121.3611 -DE/DX = 0.0 ! ! A18 A(3,8,10) 121.6831 -DE/DX = 0.0 ! ! A19 A(3,8,12) 116.9638 -DE/DX = 0.0 ! ! A20 A(10,8,12) 121.3501 -DE/DX = 0.0 ! ! A21 A(8,10,11) 120.2223 -DE/DX = 0.0 ! ! A22 A(8,10,13) 121.8865 -DE/DX = 0.0 ! ! A23 A(11,10,13) 117.8897 -DE/DX = 0.0 ! ! A24 A(7,11,10) 120.8151 -DE/DX = 0.0 ! ! A25 A(7,11,14) 121.5223 -DE/DX = 0.0 ! ! A26 A(10,11,14) 117.6619 -DE/DX = 0.0 ! ! A27 A(4,15,17) 121.3622 -DE/DX = 0.0 ! ! A28 A(17,15,18) 113.8457 -DE/DX = 0.0 ! ! A29 A(15,17,16) 130.4719 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -27.0027 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 160.3472 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 175.3469 -DE/DX = 0.0 ! ! D4 D(19,1,2,7) 2.6968 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 1.2402 -DE/DX = 0.0 ! ! D6 D(1,2,3,8) -171.6782 -DE/DX = 0.0 ! ! D7 D(7,2,3,4) 174.0933 -DE/DX = 0.0 ! ! D8 D(7,2,3,8) 1.1749 -DE/DX = 0.0 ! ! D9 D(1,2,7,5) -6.9744 -DE/DX = 0.0 ! ! D10 D(1,2,7,11) 173.11 -DE/DX = 0.0 ! ! D11 D(3,2,7,5) -179.9125 -DE/DX = 0.0 ! ! D12 D(3,2,7,11) 0.1719 -DE/DX = 0.0 ! ! D13 D(2,3,4,9) -166.4979 -DE/DX = 0.0 ! ! D14 D(2,3,4,15) -59.3391 -DE/DX = 0.0 ! ! D15 D(2,3,4,18) 21.5285 -DE/DX = 0.0 ! ! D16 D(8,3,4,9) 6.2494 -DE/DX = 0.0 ! ! D17 D(8,3,4,15) 113.4082 -DE/DX = 0.0 ! ! D18 D(8,3,4,18) -165.7242 -DE/DX = 0.0 ! ! D19 D(2,3,8,10) -1.959 -DE/DX = 0.0 ! ! D20 D(2,3,8,12) 178.6542 -DE/DX = 0.0 ! ! D21 D(4,3,8,10) -174.9165 -DE/DX = 0.0 ! ! D22 D(4,3,8,12) 5.6967 -DE/DX = 0.0 ! ! D23 D(3,4,15,17) 39.9506 -DE/DX = 0.0 ! ! D24 D(9,4,15,17) 164.7315 -DE/DX = 0.0 ! ! D25 D(2,7,11,10) -0.8439 -DE/DX = 0.0 ! ! D26 D(2,7,11,14) 179.4652 -DE/DX = 0.0 ! ! D27 D(5,7,11,10) 179.2442 -DE/DX = 0.0 ! ! D28 D(5,7,11,14) -0.4468 -DE/DX = 0.0 ! ! D29 D(3,8,10,11) 1.3378 -DE/DX = 0.0 ! ! D30 D(3,8,10,13) -179.1028 -DE/DX = 0.0 ! ! D31 D(12,8,10,11) -179.3021 -DE/DX = 0.0 ! ! D32 D(12,8,10,13) 0.2573 -DE/DX = 0.0 ! ! D33 D(8,10,11,7) 0.0911 -DE/DX = 0.0 ! ! D34 D(8,10,11,14) 179.7937 -DE/DX = 0.0 ! ! D35 D(13,10,11,7) -179.4856 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 0.2169 -DE/DX = 0.0 ! ! D37 D(4,15,17,16) -102.0762 -DE/DX = 0.0 ! ! 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ONE TO SIT ON... AND THE OTHER TO THINK WITH... YOUR SUCCESS DEPENDS UPON WHICH END YOU USE THE MOST... IT'S A CASE OF HEADS YOU WIN TAILS YOU LOSE. SOURCE UNKNOWN(IT'S JUST AS WELL.) Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 11:15:47 2017.