Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11948. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Nov-2016 ****************************************** %chk=H:\Third Year TS\Exercise 3\Endo TS.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 -2.51862 -1.16635 -0.22038 C -1.42295 -1.39956 0.54251 C -0.48246 -0.33494 0.87232 C -1.93525 1.17597 -0.49087 C -2.78361 0.15276 -0.75273 H -3.22558 -1.96126 -0.45899 H -1.20781 -2.39247 0.93626 H -2.11028 2.17436 -0.89265 H -3.67133 0.28615 -1.36721 C -0.75835 0.99671 0.35075 C 0.14 2.02012 0.51891 H 0.88785 2.04478 1.30431 C 0.70068 -0.62274 1.52058 H 0.92906 -1.63172 1.84257 H 1.25247 0.12351 2.08128 H 0.07183 2.94426 -0.04233 S 2.05998 -0.28527 -0.28492 O 1.76782 1.13326 -0.44637 O 1.79187 -1.37766 -1.165 Add virtual bond connecting atoms O18 and C11 Dist= 3.95D+00. Add virtual bond connecting atoms O18 and H12 Dist= 4.08D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3553 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4469 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4583 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(3,10) 1.4565 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.3795 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3547 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0903 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.4579 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0879 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.3721 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0848 calculate D2E/DX2 analytically ! ! R14 R(11,16) 1.0834 calculate D2E/DX2 analytically ! ! R15 R(11,18) 2.09 calculate D2E/DX2 analytically ! ! R16 R(12,18) 2.161 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0835 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0843 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4573 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4282 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 120.7981 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 121.4633 calculate D2E/DX2 analytically ! ! A3 A(5,1,6) 117.7377 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.537 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 121.3222 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 117.1408 calculate D2E/DX2 analytically ! ! A7 A(2,3,10) 117.6647 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 120.4715 calculate D2E/DX2 analytically ! ! A9 A(10,3,13) 121.4322 calculate D2E/DX2 analytically ! ! A10 A(5,4,8) 121.3224 calculate D2E/DX2 analytically ! ! A11 A(5,4,10) 121.6167 calculate D2E/DX2 analytically ! ! A12 A(8,4,10) 117.0574 calculate D2E/DX2 analytically ! ! A13 A(1,5,4) 120.1831 calculate D2E/DX2 analytically ! ! A14 A(1,5,9) 117.9722 calculate D2E/DX2 analytically ! ! A15 A(4,5,9) 121.843 calculate D2E/DX2 analytically ! ! A16 A(3,10,4) 118.1667 calculate D2E/DX2 analytically ! ! A17 A(3,10,11) 120.932 calculate D2E/DX2 analytically ! ! A18 A(4,10,11) 120.5015 calculate D2E/DX2 analytically ! ! A19 A(10,11,12) 123.8527 calculate D2E/DX2 analytically ! ! A20 A(10,11,16) 122.1109 calculate D2E/DX2 analytically ! ! A21 A(10,11,18) 97.8648 calculate D2E/DX2 analytically ! ! A22 A(12,11,16) 113.52 calculate D2E/DX2 analytically ! ! A23 A(16,11,18) 99.8873 calculate D2E/DX2 analytically ! ! A24 A(3,13,14) 120.9802 calculate D2E/DX2 analytically ! ! A25 A(3,13,15) 122.4039 calculate D2E/DX2 analytically ! ! A26 A(14,13,15) 112.3318 calculate D2E/DX2 analytically ! ! A27 A(18,17,19) 129.6902 calculate D2E/DX2 analytically ! ! A28 A(11,18,17) 121.2004 calculate D2E/DX2 analytically ! ! A29 A(12,18,17) 113.7326 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 0.8861 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,7) -179.1427 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) -179.4585 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,7) 0.5127 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,4) -0.1123 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,9) 179.4281 calculate D2E/DX2 analytically ! ! D7 D(6,1,5,4) -179.7803 calculate D2E/DX2 analytically ! ! D8 D(6,1,5,9) -0.2398 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,10) -0.0866 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,13) -172.6544 calculate D2E/DX2 analytically ! ! D11 D(7,2,3,10) 179.941 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,13) 7.3732 calculate D2E/DX2 analytically ! ! D13 D(2,3,10,4) -1.403 calculate D2E/DX2 analytically ! ! D14 D(2,3,10,11) -174.1808 calculate D2E/DX2 analytically ! ! D15 D(13,3,10,4) 171.0891 calculate D2E/DX2 analytically ! ! D16 D(13,3,10,11) -1.6886 calculate D2E/DX2 analytically ! ! D17 D(2,3,13,14) -3.2748 calculate D2E/DX2 analytically ! ! D18 D(2,3,13,15) -158.2337 calculate D2E/DX2 analytically ! ! D19 D(10,3,13,14) -175.5585 calculate D2E/DX2 analytically ! ! D20 D(10,3,13,15) 29.4826 calculate D2E/DX2 analytically ! ! D21 D(8,4,5,1) 179.2324 calculate D2E/DX2 analytically ! ! D22 D(8,4,5,9) -0.2898 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,1) -1.4679 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,9) 179.0099 calculate D2E/DX2 analytically ! ! D25 D(5,4,10,3) 2.2157 calculate D2E/DX2 analytically ! ! D26 D(5,4,10,11) 175.0257 calculate D2E/DX2 analytically ! ! D27 D(8,4,10,3) -178.456 calculate D2E/DX2 analytically ! ! D28 D(8,4,10,11) -5.646 calculate D2E/DX2 analytically ! ! D29 D(3,10,11,12) -23.0661 calculate D2E/DX2 analytically ! ! D30 D(3,10,11,16) 165.7175 calculate D2E/DX2 analytically ! ! D31 D(3,10,11,18) 58.7795 calculate D2E/DX2 analytically ! ! D32 D(4,10,11,12) 164.3245 calculate D2E/DX2 analytically ! ! D33 D(4,10,11,16) -6.892 calculate D2E/DX2 analytically ! ! D34 D(4,10,11,18) -113.83 calculate D2E/DX2 analytically ! ! D35 D(10,11,18,17) -39.6829 calculate D2E/DX2 analytically ! ! D36 D(16,11,18,17) -164.3476 calculate D2E/DX2 analytically ! ! D37 D(19,17,18,11) 101.5796 calculate D2E/DX2 analytically ! ! D38 D(19,17,18,12) 133.8884 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.518618 -1.166345 -0.220379 2 6 0 -1.422954 -1.399555 0.542506 3 6 0 -0.482464 -0.334940 0.872324 4 6 0 -1.935254 1.175973 -0.490869 5 6 0 -2.783606 0.152761 -0.752734 6 1 0 -3.225577 -1.961260 -0.458991 7 1 0 -1.207807 -2.392466 0.936263 8 1 0 -2.110276 2.174361 -0.892648 9 1 0 -3.671331 0.286149 -1.367206 10 6 0 -0.758352 0.996713 0.350745 11 6 0 0.139998 2.020123 0.518907 12 1 0 0.887850 2.044783 1.304305 13 6 0 0.700682 -0.622738 1.520582 14 1 0 0.929063 -1.631718 1.842569 15 1 0 1.252470 0.123509 2.081284 16 1 0 0.071832 2.944260 -0.042334 17 16 0 2.059978 -0.285273 -0.284924 18 8 0 1.767821 1.133260 -0.446374 19 8 0 1.791870 -1.377660 -1.164996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355308 0.000000 3 C 2.455841 1.458323 0.000000 4 C 2.428978 2.821996 2.500350 0.000000 5 C 1.446949 2.436946 2.859007 1.354709 0.000000 6 H 1.090237 2.137278 3.455718 3.392371 2.179612 7 H 2.135280 1.089589 2.182573 3.911476 3.437155 8 H 3.432056 3.912155 3.472966 1.090338 2.135373 9 H 2.180298 3.397616 3.945899 2.138625 1.087853 10 C 2.846672 2.494107 1.456523 1.457925 2.455926 11 C 4.215253 3.759996 2.461439 2.457419 3.694803 12 H 4.923416 4.217063 2.779829 3.456501 4.614190 13 C 3.700047 2.463718 1.379457 3.772195 4.231977 14 H 4.044605 2.697415 2.148352 4.640299 4.868662 15 H 4.602443 3.441723 2.163737 4.229094 4.931777 16 H 4.862017 4.630891 3.449202 2.712272 4.055941 17 S 4.663046 3.749277 2.793868 4.259053 4.885798 18 O 4.869581 4.192145 2.993052 3.703589 4.665911 19 O 4.417835 3.640211 3.226536 4.568035 4.842224 6 7 8 9 10 6 H 0.000000 7 H 2.490797 0.000000 8 H 4.305266 5.001527 0.000000 9 H 2.464629 4.306959 2.495484 0.000000 10 C 3.936048 3.468627 2.181875 3.455677 0.000000 11 C 5.304224 4.632678 2.660829 4.592419 1.372108 12 H 6.006486 4.921017 3.719160 5.569192 2.172029 13 C 4.596288 2.667526 4.642082 5.317884 2.473847 14 H 4.760967 2.442610 5.586164 5.928279 3.461439 15 H 5.554472 3.700563 4.935415 6.013514 2.792965 16 H 5.925423 5.574565 2.465233 4.778296 2.153290 17 S 5.547641 4.075534 4.879564 5.860526 3.160783 18 O 5.874541 4.816305 4.040135 5.581210 2.652469 19 O 5.100373 3.800419 5.283727 5.714518 3.799836 11 12 13 14 15 11 C 0.000000 12 H 1.084777 0.000000 13 C 2.881394 2.682811 0.000000 14 H 3.963666 3.715923 1.083455 0.000000 15 H 2.697362 2.104267 1.084316 1.800666 0.000000 16 H 1.083359 1.813389 3.944824 5.022676 3.722942 17 S 3.106013 3.054291 2.285043 2.760092 2.533399 18 O 2.090000 2.161041 2.844509 3.686174 2.770242 19 O 4.136320 4.315995 2.995485 3.139176 3.617015 16 17 18 19 16 H 0.000000 17 S 3.800192 0.000000 18 O 2.513831 1.457277 0.000000 19 O 4.785174 1.428187 2.611841 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.518618 -1.166345 -0.220379 2 6 0 -1.422954 -1.399555 0.542506 3 6 0 -0.482464 -0.334940 0.872324 4 6 0 -1.935254 1.175973 -0.490869 5 6 0 -2.783606 0.152761 -0.752734 6 1 0 -3.225577 -1.961260 -0.458991 7 1 0 -1.207807 -2.392466 0.936263 8 1 0 -2.110276 2.174361 -0.892648 9 1 0 -3.671331 0.286149 -1.367206 10 6 0 -0.758352 0.996713 0.350745 11 6 0 0.139998 2.020123 0.518907 12 1 0 0.887850 2.044783 1.304305 13 6 0 0.700682 -0.622738 1.520582 14 1 0 0.929063 -1.631718 1.842569 15 1 0 1.252470 0.123509 2.081284 16 1 0 0.071832 2.944260 -0.042334 17 16 0 2.059978 -0.285273 -0.284924 18 8 0 1.767821 1.133260 -0.446374 19 8 0 1.791870 -1.377660 -1.164996 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6684334 0.8148539 0.6905198 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 341.4329882530 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) = -0.547001071305E-02 A.U. after 22 cycles NFock= 21 Conv=0.87D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.33D-03 Max=9.71D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.18D-03 Max=1.64D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.08D-04 Max=4.61D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.37D-05 Max=9.02D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.61D-05 Max=2.44D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.03D-06 Max=9.23D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.20D-06 Max=2.16D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.57D-07 Max=6.73D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.56D-07 Max=1.45D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=2.97D-08 Max=2.67D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.91D-09 Max=5.12D-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 -- -1.16431 -1.09792 -1.07758 -1.01614 -0.99005 Alpha occ. eigenvalues -- -0.90323 -0.84788 -0.77418 -0.74738 -0.71291 Alpha occ. eigenvalues -- -0.63362 -0.61102 -0.59137 -0.56462 -0.54199 Alpha occ. eigenvalues -- -0.53410 -0.52758 -0.51626 -0.51049 -0.49706 Alpha occ. eigenvalues -- -0.47824 -0.45505 -0.43899 -0.43453 -0.42299 Alpha occ. eigenvalues -- -0.40000 -0.37732 -0.34166 -0.30957 Alpha virt. eigenvalues -- -0.03709 -0.00707 0.02348 0.03061 0.04594 Alpha virt. eigenvalues -- 0.09273 0.10365 0.14069 0.14264 0.15882 Alpha virt. eigenvalues -- 0.16899 0.18005 0.18542 0.19259 0.20581 Alpha virt. eigenvalues -- 0.20699 0.21122 0.21339 0.21358 0.22237 Alpha virt. eigenvalues -- 0.22456 0.22643 0.23254 0.28277 0.29212 Alpha virt. eigenvalues -- 0.29852 0.30323 0.33419 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.054204 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.246063 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.801537 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.074772 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.212034 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857513 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.837542 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856806 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.845904 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.152365 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.085127 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849605 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.539057 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.825374 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.825680 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852930 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.801141 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.652600 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.629744 Mulliken charges: 1 1 C -0.054204 2 C -0.246063 3 C 0.198463 4 C -0.074772 5 C -0.212034 6 H 0.142487 7 H 0.162458 8 H 0.143194 9 H 0.154096 10 C -0.152365 11 C -0.085127 12 H 0.150395 13 C -0.539057 14 H 0.174626 15 H 0.174320 16 H 0.147070 17 S 1.198859 18 O -0.652600 19 O -0.629744 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.088282 2 C -0.083605 3 C 0.198463 4 C 0.068422 5 C -0.057938 10 C -0.152365 11 C 0.212338 13 C -0.190111 17 S 1.198859 18 O -0.652600 19 O -0.629744 APT charges: 1 1 C -0.054204 2 C -0.246063 3 C 0.198463 4 C -0.074772 5 C -0.212034 6 H 0.142487 7 H 0.162458 8 H 0.143194 9 H 0.154096 10 C -0.152365 11 C -0.085127 12 H 0.150395 13 C -0.539057 14 H 0.174626 15 H 0.174320 16 H 0.147070 17 S 1.198859 18 O -0.652600 19 O -0.629744 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.088282 2 C -0.083605 3 C 0.198463 4 C 0.068422 5 C -0.057938 10 C -0.152365 11 C 0.212338 13 C -0.190111 17 S 1.198859 18 O -0.652600 19 O -0.629744 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5307 Y= 1.4735 Z= 2.6325 Tot= 3.0631 N-N= 3.414329882530D+02 E-N=-6.114528152789D+02 KE=-3.438801274083D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 102.646 4.618 124.765 17.487 1.482 51.390 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 -0.000003943 -0.000052917 0.000010323 2 6 -0.000007922 -0.000015828 -0.000001295 3 6 -0.000036240 0.000025271 -0.000025541 4 6 0.000017583 0.000002555 0.000002736 5 6 -0.000014859 0.000051433 -0.000012824 6 1 0.000009657 0.000017576 0.000006918 7 1 0.000000566 -0.000009322 -0.000004479 8 1 -0.000009214 0.000007407 -0.000007328 9 1 0.000017643 -0.000004568 0.000002625 10 6 0.000061541 0.000112104 0.000021087 11 6 0.002298176 -0.001425283 -0.001433781 12 1 -0.000009255 0.000014632 -0.000019006 13 6 0.000409197 0.000001777 -0.000569381 14 1 0.000014799 0.000032668 -0.000005840 15 1 0.000061091 0.000037157 0.000049846 16 1 -0.000002399 0.000011183 -0.000005111 17 16 -0.000386035 -0.000116501 0.000618762 18 8 -0.002400316 0.001332261 0.001407770 19 8 -0.000020072 -0.000021603 -0.000035480 ------------------------------------------------------------------- Cartesian Forces: Max 0.002400316 RMS 0.000591802 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 0.003080603 RMS 0.000500333 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 --- -0.05022 0.00612 0.00759 0.00871 0.01090 Eigenvalues --- 0.01477 0.01734 0.01982 0.02285 0.02314 Eigenvalues --- 0.02708 0.02789 0.02955 0.03090 0.03384 Eigenvalues --- 0.03569 0.06601 0.07777 0.08185 0.08778 Eigenvalues --- 0.10046 0.10308 0.10922 0.10941 0.11148 Eigenvalues --- 0.11422 0.14218 0.14817 0.15025 0.16495 Eigenvalues --- 0.20576 0.24261 0.26230 0.26346 0.26439 Eigenvalues --- 0.26942 0.27291 0.27429 0.28034 0.28784 Eigenvalues --- 0.31722 0.40632 0.42085 0.44080 0.47993 Eigenvalues --- 0.49365 0.61925 0.63809 0.67357 0.70764 Eigenvalues --- 0.96926 Eigenvectors required to have negative eigenvalues: R15 D20 D29 D32 D18 1 -0.70723 0.29152 -0.28811 -0.25590 0.23123 R16 R19 R7 A27 D17 1 -0.17277 0.16514 0.14396 -0.13152 -0.12332 RFO step: Lambda0=1.776982750D-04 Lambda=-6.73400125D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00971830 RMS(Int)= 0.00011612 Iteration 2 RMS(Cart)= 0.00012669 RMS(Int)= 0.00005508 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56116 0.00004 0.00000 -0.00237 -0.00237 2.55879 R2 2.73434 0.00011 0.00000 0.00310 0.00310 2.73743 R3 2.06025 -0.00002 0.00000 -0.00022 -0.00022 2.06003 R4 2.75583 -0.00001 0.00000 0.00417 0.00417 2.76000 R5 2.05903 0.00001 0.00000 0.00001 0.00001 2.05904 R6 2.75243 -0.00025 0.00000 0.00675 0.00675 2.75918 R7 2.60680 0.00015 0.00000 -0.00951 -0.00951 2.59728 R8 2.56003 0.00002 0.00000 -0.00208 -0.00208 2.55795 R9 2.06044 0.00001 0.00000 0.00006 0.00006 2.06050 R10 2.75508 -0.00005 0.00000 0.00313 0.00313 2.75821 R11 2.05574 -0.00002 0.00000 -0.00008 -0.00008 2.05566 R12 2.59291 -0.00043 0.00000 -0.00658 -0.00658 2.58633 R13 2.04993 0.00008 0.00000 -0.00041 -0.00041 2.04952 R14 2.04725 0.00001 0.00000 -0.00010 -0.00010 2.04716 R15 3.94953 -0.00308 0.00000 0.01949 0.01949 3.96902 R16 4.08378 -0.00056 0.00000 -0.00360 -0.00360 4.08018 R17 2.04743 -0.00003 0.00000 -0.00142 -0.00142 2.04601 R18 2.04906 0.00008 0.00000 -0.00109 -0.00109 2.04797 R19 2.75386 0.00012 0.00000 -0.00979 -0.00979 2.74406 R20 2.69888 0.00004 0.00000 -0.00416 -0.00416 2.69473 A1 2.10832 0.00001 0.00000 0.00029 0.00029 2.10862 A2 2.11993 0.00000 0.00000 0.00099 0.00100 2.12093 A3 2.05491 -0.00001 0.00000 -0.00128 -0.00128 2.05363 A4 2.12122 -0.00009 0.00000 0.00105 0.00106 2.12228 A5 2.11747 0.00004 0.00000 0.00068 0.00068 2.11815 A6 2.04449 0.00005 0.00000 -0.00173 -0.00173 2.04276 A7 2.05364 0.00005 0.00000 -0.00154 -0.00154 2.05209 A8 2.10262 0.00027 0.00000 -0.00035 -0.00035 2.10227 A9 2.11939 -0.00035 0.00000 0.00251 0.00251 2.12190 A10 2.11748 0.00005 0.00000 0.00046 0.00046 2.11794 A11 2.12261 -0.00012 0.00000 0.00111 0.00111 2.12372 A12 2.04304 0.00007 0.00000 -0.00157 -0.00157 2.04147 A13 2.09759 0.00001 0.00000 0.00062 0.00062 2.09821 A14 2.05900 0.00000 0.00000 -0.00138 -0.00137 2.05763 A15 2.12656 0.00000 0.00000 0.00076 0.00076 2.12732 A16 2.06240 0.00014 0.00000 -0.00142 -0.00142 2.06098 A17 2.11066 -0.00074 0.00000 0.00156 0.00156 2.11222 A18 2.10315 0.00058 0.00000 0.00003 0.00002 2.10317 A19 2.16164 0.00014 0.00000 0.00251 0.00249 2.16412 A20 2.13124 0.00014 0.00000 0.00150 0.00149 2.13272 A21 1.70806 -0.00212 0.00000 -0.00341 -0.00341 1.70466 A22 1.98130 -0.00026 0.00000 -0.00263 -0.00265 1.97865 A23 1.74336 0.00122 0.00000 0.00424 0.00425 1.74761 A24 2.11150 0.00001 0.00000 0.00631 0.00602 2.11752 A25 2.13635 0.00003 0.00000 0.00688 0.00660 2.14295 A26 1.96056 -0.00003 0.00000 0.00260 0.00230 1.96286 A27 2.26352 -0.00005 0.00000 0.01282 0.01282 2.27634 A28 2.11535 -0.00115 0.00000 0.00292 0.00291 2.11825 A29 1.98501 -0.00088 0.00000 0.00182 0.00185 1.98686 D1 0.01547 0.00008 0.00000 -0.00066 -0.00065 0.01481 D2 -3.12663 0.00016 0.00000 -0.00172 -0.00172 -3.12835 D3 -3.13214 -0.00002 0.00000 -0.00006 -0.00005 -3.13220 D4 0.00895 0.00006 0.00000 -0.00112 -0.00112 0.00783 D5 -0.00196 -0.00006 0.00000 0.00035 0.00035 -0.00161 D6 3.13161 -0.00008 0.00000 0.00095 0.00095 3.13256 D7 -3.13776 0.00003 0.00000 -0.00024 -0.00024 -3.13799 D8 -0.00419 0.00001 0.00000 0.00037 0.00037 -0.00382 D9 -0.00151 0.00005 0.00000 -0.00140 -0.00140 -0.00292 D10 -3.01339 0.00032 0.00000 -0.00698 -0.00698 -3.02037 D11 3.14056 -0.00003 0.00000 -0.00038 -0.00039 3.14018 D12 0.12869 0.00025 0.00000 -0.00596 -0.00596 0.12273 D13 -0.02449 -0.00019 0.00000 0.00368 0.00368 -0.02081 D14 -3.04003 -0.00003 0.00000 0.00219 0.00219 -3.03784 D15 2.98607 -0.00042 0.00000 0.00909 0.00909 2.99516 D16 -0.02947 -0.00025 0.00000 0.00760 0.00760 -0.02187 D17 -0.05716 -0.00012 0.00000 0.00971 0.00976 -0.04740 D18 -2.76170 -0.00013 0.00000 -0.03482 -0.03487 -2.79657 D19 -3.06407 0.00014 0.00000 0.00423 0.00427 -3.05980 D20 0.51457 0.00012 0.00000 -0.04030 -0.04035 0.47422 D21 3.12820 0.00000 0.00000 0.00115 0.00115 3.12935 D22 -0.00506 0.00001 0.00000 0.00053 0.00053 -0.00452 D23 -0.02562 -0.00008 0.00000 0.00206 0.00206 -0.02356 D24 3.12431 -0.00006 0.00000 0.00144 0.00144 3.12576 D25 0.03867 0.00021 0.00000 -0.00411 -0.00411 0.03456 D26 3.05478 -0.00005 0.00000 -0.00251 -0.00251 3.05227 D27 -3.11465 0.00013 0.00000 -0.00323 -0.00322 -3.11787 D28 -0.09854 -0.00013 0.00000 -0.00162 -0.00162 -0.10017 D29 -0.40258 -0.00057 0.00000 0.02381 0.02381 -0.37877 D30 2.89232 -0.00060 0.00000 0.01235 0.01234 2.90466 D31 1.02590 -0.00066 0.00000 0.00901 0.00901 1.03491 D32 2.86800 -0.00037 0.00000 0.02238 0.02238 2.89039 D33 -0.12029 -0.00040 0.00000 0.01092 0.01092 -0.10937 D34 -1.98671 -0.00046 0.00000 0.00759 0.00758 -1.97912 D35 -0.69260 -0.00009 0.00000 -0.00472 -0.00473 -0.69733 D36 -2.86841 0.00007 0.00000 -0.00648 -0.00647 -2.87488 D37 1.77290 -0.00002 0.00000 0.00843 0.00844 1.78134 D38 2.33679 0.00001 0.00000 0.00792 0.00790 2.34470 Item Value Threshold Converged? Maximum Force 0.003081 0.000450 NO RMS Force 0.000500 0.000300 NO Maximum Displacement 0.034594 0.001800 NO RMS Displacement 0.009732 0.001200 NO Predicted change in Energy= 5.540893D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.517138 -1.167321 -0.221966 2 6 0 -1.425285 -1.400698 0.544097 3 6 0 -0.483903 -0.335577 0.879453 4 6 0 -1.935769 1.176808 -0.489352 5 6 0 -2.781415 0.153654 -0.754495 6 1 0 -3.223589 -1.961387 -0.464338 7 1 0 -1.211372 -2.393391 0.939093 8 1 0 -2.110752 2.175721 -0.889932 9 1 0 -3.667720 0.285794 -1.371205 10 6 0 -0.758337 0.999039 0.354702 11 6 0 0.136562 2.020812 0.522835 12 1 0 0.897152 2.039733 1.295763 13 6 0 0.688265 -0.623407 1.536881 14 1 0 0.920607 -1.630842 1.858336 15 1 0 1.257994 0.124849 2.075405 16 1 0 0.063697 2.948927 -0.031106 17 16 0 2.063043 -0.281620 -0.303231 18 8 0 1.765748 1.131075 -0.459731 19 8 0 1.807535 -1.382232 -1.173179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354053 0.000000 3 C 2.457430 1.460530 0.000000 4 C 2.429902 2.823499 2.503767 0.000000 5 C 1.448587 2.437507 2.861415 1.353611 0.000000 6 H 1.090118 2.136635 3.457587 3.392252 2.180162 7 H 2.134556 1.089596 2.183430 3.912994 3.438126 8 H 3.433257 3.913703 3.476201 1.090371 2.134686 9 H 2.180857 3.397228 3.948197 2.138043 1.087810 10 C 2.849393 2.497885 1.460095 1.459580 2.457201 11 C 4.214385 3.761191 2.462667 2.455895 3.692213 12 H 4.924030 4.218446 2.778979 3.457849 4.614402 13 C 3.696483 2.461076 1.374422 3.772525 4.230001 14 H 4.044823 2.698777 2.146758 4.642566 4.869936 15 H 4.604262 3.445604 2.162521 4.229032 4.932138 16 H 4.862163 4.633268 3.452094 2.710767 4.053579 17 S 4.665739 3.760151 2.808662 4.260534 4.884862 18 O 4.866443 4.195264 3.000902 3.701918 4.660357 19 O 4.433259 3.660670 3.249533 4.585698 4.857232 6 7 8 9 10 6 H 0.000000 7 H 2.491036 0.000000 8 H 4.305252 5.003098 0.000000 9 H 2.463632 4.306873 2.495516 0.000000 10 C 3.938580 3.472079 2.182365 3.457165 0.000000 11 C 5.303116 4.634155 2.659008 4.590234 1.368625 12 H 6.007281 4.921959 3.720651 5.570196 2.170089 13 C 4.593219 2.664360 4.643170 5.315846 2.474376 14 H 4.762187 2.443731 5.588562 5.929265 3.463530 15 H 5.557630 3.705470 4.934343 6.013958 2.791167 16 H 5.924957 5.577405 2.462449 4.776151 2.150965 17 S 5.549419 4.089589 4.878863 5.856977 3.167514 18 O 5.869994 4.820976 4.037773 5.573856 2.655511 19 O 5.113715 3.820724 5.300210 5.727124 3.819498 11 12 13 14 15 11 C 0.000000 12 H 1.084562 0.000000 13 C 2.885232 2.682180 0.000000 14 H 3.966469 3.713511 1.082701 0.000000 15 H 2.694951 2.098768 1.083737 1.800945 0.000000 16 H 1.083309 1.811592 3.950981 5.027781 3.720101 17 S 3.113665 3.050371 2.322250 2.792478 2.543861 18 O 2.100314 2.159139 2.868038 3.703497 2.774386 19 O 4.153230 4.316748 3.028697 3.168364 3.623063 16 17 18 19 16 H 0.000000 17 S 3.808920 0.000000 18 O 2.526912 1.452096 0.000000 19 O 4.806687 1.425988 2.612942 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515456 -1.170333 -0.230388 2 6 0 -1.427272 -1.401727 0.541474 3 6 0 -0.488705 -0.335259 0.880421 4 6 0 -1.935153 1.174099 -0.497431 5 6 0 -2.778384 0.149775 -0.765727 6 1 0 -3.219847 -1.965400 -0.475461 7 1 0 -1.214346 -2.393758 0.938659 8 1 0 -2.109127 2.172384 -0.900010 9 1 0 -3.661680 0.280311 -1.387081 10 6 0 -0.761844 0.998488 0.352793 11 6 0 0.131135 2.021375 0.524332 12 1 0 0.887766 2.041942 1.301095 13 6 0 0.680401 -0.621144 1.544119 14 1 0 0.912145 -1.627980 1.867875 15 1 0 1.246613 0.128301 2.084696 16 1 0 0.060129 2.948798 -0.031008 17 16 0 2.064163 -0.279975 -0.289362 18 8 0 1.766211 1.132236 -0.448948 19 8 0 1.814215 -1.381817 -1.159369 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6583855 0.8115145 0.6893402 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 341.1215511709 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:\Third Year TS\Exercise 3\Endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000459 0.001750 -0.000752 Ang= 0.22 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) = -0.540905872094E-02 A.U. after 15 cycles NFock= 14 Conv=0.43D-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 -0.000060762 0.000059211 -0.000052788 2 6 0.000075900 0.000041215 0.000069762 3 6 -0.000330373 0.000075552 -0.000181125 4 6 0.000063196 0.000041403 0.000058693 5 6 -0.000021215 -0.000090704 0.000012635 6 1 0.000001510 -0.000000638 -0.000001982 7 1 0.000001132 -0.000002465 -0.000002967 8 1 -0.000000239 0.000000046 -0.000000979 9 1 0.000000160 -0.000000141 -0.000002545 10 6 -0.000145821 -0.000198472 -0.000041759 11 6 0.000286758 0.000043988 -0.000092165 12 1 -0.000015536 0.000006781 0.000029876 13 6 0.000315449 -0.000045578 0.000007931 14 1 -0.000011355 -0.000035506 0.000050196 15 1 -0.000014692 0.000019920 0.000062697 16 1 0.000001253 0.000005007 -0.000004499 17 16 0.000054920 -0.000155202 0.000062653 18 8 -0.000189696 0.000285430 0.000068610 19 8 -0.000010589 -0.000049847 -0.000042241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330373 RMS 0.000103615 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 0.000317417 RMS 0.000053765 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 --- -0.04582 0.00597 0.00755 0.00871 0.01089 Eigenvalues --- 0.01461 0.01724 0.01982 0.02284 0.02311 Eigenvalues --- 0.02656 0.02784 0.02958 0.03090 0.03382 Eigenvalues --- 0.03569 0.06602 0.07776 0.08188 0.08777 Eigenvalues --- 0.10045 0.10309 0.10922 0.10941 0.11148 Eigenvalues --- 0.11422 0.14217 0.14817 0.15025 0.16496 Eigenvalues --- 0.20577 0.24263 0.26231 0.26349 0.26440 Eigenvalues --- 0.26951 0.27292 0.27429 0.28034 0.28800 Eigenvalues --- 0.31747 0.40632 0.42085 0.44083 0.48010 Eigenvalues --- 0.49365 0.61924 0.63809 0.67366 0.70765 Eigenvalues --- 0.97000 Eigenvectors required to have negative eigenvalues: R15 D20 D29 D32 D18 1 -0.71359 0.29027 -0.28982 -0.25484 0.22805 R16 R19 R7 A27 D17 1 -0.17834 0.15992 0.13713 -0.13016 -0.12169 RFO step: Lambda0=2.023447255D-06 Lambda=-5.70174556D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00096249 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55879 0.00006 0.00000 -0.00004 -0.00004 2.55874 R2 2.73743 -0.00006 0.00000 0.00008 0.00008 2.73752 R3 2.06003 0.00000 0.00000 -0.00001 -0.00001 2.06002 R4 2.76000 -0.00006 0.00000 0.00009 0.00009 2.76009 R5 2.05904 0.00000 0.00000 0.00001 0.00001 2.05905 R6 2.75918 -0.00006 0.00000 0.00041 0.00041 2.75959 R7 2.59728 0.00032 0.00000 -0.00021 -0.00021 2.59707 R8 2.55795 0.00005 0.00000 -0.00005 -0.00005 2.55790 R9 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R10 2.75821 -0.00005 0.00000 0.00013 0.00013 2.75834 R11 2.05566 0.00000 0.00000 0.00001 0.00001 2.05568 R12 2.58633 0.00019 0.00000 -0.00031 -0.00031 2.58601 R13 2.04952 0.00001 0.00000 -0.00004 -0.00004 2.04948 R14 2.04716 0.00001 0.00000 -0.00005 -0.00005 2.04711 R15 3.96902 -0.00017 0.00000 0.00470 0.00470 3.97372 R16 4.08018 -0.00002 0.00000 0.00128 0.00128 4.08146 R17 2.04601 0.00005 0.00000 0.00001 0.00001 2.04602 R18 2.04797 0.00004 0.00000 -0.00002 -0.00002 2.04795 R19 2.74406 0.00021 0.00000 -0.00045 -0.00045 2.74361 R20 2.69473 0.00007 0.00000 -0.00018 -0.00018 2.69454 A1 2.10862 -0.00001 0.00000 0.00001 0.00001 2.10862 A2 2.12093 0.00001 0.00000 0.00002 0.00002 2.12096 A3 2.05363 0.00001 0.00000 -0.00003 -0.00003 2.05360 A4 2.12228 0.00000 0.00000 0.00004 0.00004 2.12232 A5 2.11815 0.00000 0.00000 0.00000 0.00000 2.11814 A6 2.04276 0.00000 0.00000 -0.00004 -0.00004 2.04272 A7 2.05209 0.00001 0.00000 -0.00004 -0.00004 2.05206 A8 2.10227 0.00000 0.00000 -0.00002 -0.00002 2.10225 A9 2.12190 -0.00002 0.00000 0.00015 0.00015 2.12205 A10 2.11794 0.00000 0.00000 0.00002 0.00002 2.11796 A11 2.12372 0.00000 0.00000 0.00004 0.00004 2.12376 A12 2.04147 0.00000 0.00000 -0.00005 -0.00005 2.04142 A13 2.09821 -0.00001 0.00000 0.00006 0.00006 2.09827 A14 2.05763 0.00000 0.00000 -0.00005 -0.00005 2.05758 A15 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A16 2.06098 0.00001 0.00000 -0.00010 -0.00010 2.06088 A17 2.11222 -0.00002 0.00000 0.00020 0.00020 2.11242 A18 2.10317 0.00001 0.00000 0.00000 0.00000 2.10317 A19 2.16412 -0.00002 0.00000 0.00003 0.00003 2.16416 A20 2.13272 0.00001 0.00000 0.00018 0.00018 2.13291 A21 1.70466 -0.00001 0.00000 -0.00037 -0.00037 1.70429 A22 1.97865 0.00000 0.00000 -0.00005 -0.00005 1.97860 A23 1.74761 -0.00001 0.00000 0.00051 0.00051 1.74811 A24 2.11752 -0.00001 0.00000 0.00030 0.00030 2.11782 A25 2.14295 -0.00002 0.00000 0.00021 0.00021 2.14316 A26 1.96286 0.00000 0.00000 0.00010 0.00010 1.96296 A27 2.27634 0.00000 0.00000 0.00069 0.00069 2.27703 A28 2.11825 0.00001 0.00000 -0.00010 -0.00010 2.11815 A29 1.98686 0.00000 0.00000 0.00007 0.00007 1.98692 D1 0.01481 0.00000 0.00000 -0.00009 -0.00009 0.01472 D2 -3.12835 0.00000 0.00000 -0.00005 -0.00005 -3.12839 D3 -3.13220 0.00000 0.00000 -0.00007 -0.00007 -3.13226 D4 0.00783 0.00000 0.00000 -0.00003 -0.00003 0.00780 D5 -0.00161 0.00000 0.00000 0.00006 0.00006 -0.00156 D6 3.13256 0.00000 0.00000 0.00009 0.00009 3.13265 D7 -3.13799 0.00000 0.00000 0.00004 0.00004 -3.13795 D8 -0.00382 0.00000 0.00000 0.00007 0.00007 -0.00375 D9 -0.00292 0.00000 0.00000 -0.00012 -0.00012 -0.00303 D10 -3.02037 0.00000 0.00000 -0.00095 -0.00095 -3.02132 D11 3.14018 0.00000 0.00000 -0.00016 -0.00016 3.14002 D12 0.12273 -0.00001 0.00000 -0.00099 -0.00099 0.12173 D13 -0.02081 0.00000 0.00000 0.00034 0.00034 -0.02046 D14 -3.03784 -0.00001 0.00000 -0.00056 -0.00057 -3.03840 D15 2.99516 0.00001 0.00000 0.00118 0.00118 2.99634 D16 -0.02187 0.00000 0.00000 0.00027 0.00027 -0.02160 D17 -0.04740 -0.00003 0.00000 0.00020 0.00020 -0.04720 D18 -2.79657 0.00005 0.00000 -0.00176 -0.00176 -2.79832 D19 -3.05980 -0.00004 0.00000 -0.00066 -0.00066 -3.06046 D20 0.47422 0.00004 0.00000 -0.00261 -0.00261 0.47160 D21 3.12935 0.00000 0.00000 0.00006 0.00006 3.12941 D22 -0.00452 0.00000 0.00000 0.00003 0.00003 -0.00450 D23 -0.02356 0.00000 0.00000 0.00018 0.00018 -0.02338 D24 3.12576 0.00000 0.00000 0.00015 0.00015 3.12590 D25 0.03456 0.00000 0.00000 -0.00038 -0.00038 0.03418 D26 3.05227 0.00001 0.00000 0.00053 0.00053 3.05280 D27 -3.11787 0.00000 0.00000 -0.00027 -0.00027 -3.11814 D28 -0.10017 0.00001 0.00000 0.00065 0.00065 -0.09952 D29 -0.37877 -0.00004 0.00000 0.00260 0.00260 -0.37617 D30 2.90466 0.00001 0.00000 0.00104 0.00104 2.90570 D31 1.03491 0.00002 0.00000 0.00062 0.00062 1.03553 D32 2.89039 -0.00005 0.00000 0.00168 0.00168 2.89206 D33 -0.10937 0.00000 0.00000 0.00012 0.00012 -0.10925 D34 -1.97912 0.00001 0.00000 -0.00030 -0.00030 -1.97942 D35 -0.69733 0.00000 0.00000 -0.00001 -0.00001 -0.69734 D36 -2.87488 0.00000 0.00000 -0.00023 -0.00023 -2.87512 D37 1.78134 -0.00001 0.00000 0.00023 0.00023 1.78157 D38 2.34470 0.00001 0.00000 -0.00015 -0.00015 2.34455 Item Value Threshold Converged? Maximum Force 0.000317 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.003759 0.001800 NO RMS Displacement 0.000962 0.001200 YES Predicted change in Energy= 7.266833D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.517290 -1.167334 -0.222005 2 6 0 -1.425481 -1.400745 0.544069 3 6 0 -0.484028 -0.335653 0.879523 4 6 0 -1.936036 1.176896 -0.489265 5 6 0 -2.781604 0.153721 -0.754437 6 1 0 -3.223724 -1.961376 -0.464483 7 1 0 -1.211577 -2.393466 0.939013 8 1 0 -2.111110 2.175837 -0.889734 9 1 0 -3.667956 0.285847 -1.371098 10 6 0 -0.758380 0.999150 0.354600 11 6 0 0.135980 2.021094 0.523207 12 1 0 0.897604 2.039246 1.295104 13 6 0 0.687476 -0.623435 1.537920 14 1 0 0.919653 -1.630696 1.860068 15 1 0 1.258005 0.125115 2.075169 16 1 0 0.062747 2.949583 -0.030006 17 16 0 2.064389 -0.281797 -0.304623 18 8 0 1.767136 1.130696 -0.460815 19 8 0 1.809524 -1.382744 -1.174178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354029 0.000000 3 C 2.457480 1.460576 0.000000 4 C 2.429958 2.823593 2.503939 0.000000 5 C 1.448632 2.437530 2.861498 1.353583 0.000000 6 H 1.090114 2.136625 3.457638 3.392271 2.180179 7 H 2.134536 1.089600 2.183451 3.913093 3.438156 8 H 3.433313 3.913799 3.476385 1.090372 2.134671 9 H 2.180868 3.397227 3.948285 2.138023 1.087817 10 C 2.849542 2.498082 1.460312 1.459649 2.457264 11 C 4.214410 3.761327 2.462850 2.455814 3.692120 12 H 4.923949 4.218330 2.778805 3.457909 4.614368 13 C 3.696442 2.461004 1.374310 3.772730 4.230058 14 H 4.045034 2.698959 2.146840 4.642940 4.870224 15 H 4.604376 3.445810 2.162534 4.229002 4.932132 16 H 4.862352 4.633545 3.452388 2.710807 4.053638 17 S 4.667203 3.761850 2.810610 4.262074 4.886272 18 O 4.867676 4.196520 3.002402 3.703569 4.661730 19 O 4.435578 3.663052 3.251840 4.588037 4.859564 6 7 8 9 10 6 H 0.000000 7 H 2.491031 0.000000 8 H 4.305262 5.003199 0.000000 9 H 2.463596 4.306869 2.495504 0.000000 10 C 3.938722 3.472285 2.182393 3.457233 0.000000 11 C 5.303132 4.634344 2.658902 4.590141 1.368459 12 H 6.007201 4.921826 3.720824 5.570222 2.169938 13 C 4.593168 2.664226 4.643438 5.315917 2.474577 14 H 4.762401 2.443829 5.588974 5.929563 3.463858 15 H 5.557803 3.705797 4.934272 6.013957 2.791075 16 H 5.925132 5.577730 2.462412 4.776208 2.150898 17 S 5.550737 4.091177 4.880278 5.858273 3.169137 18 O 5.871082 4.822028 4.039441 5.575177 2.657148 19 O 5.115864 3.822850 5.302432 5.729376 3.821611 11 12 13 14 15 11 C 0.000000 12 H 1.084539 0.000000 13 C 2.885711 2.681974 0.000000 14 H 3.966977 3.713239 1.082709 0.000000 15 H 2.694858 2.098163 1.083728 1.801006 0.000000 16 H 1.083282 1.811523 3.951600 5.028481 3.719949 17 S 3.115666 3.050861 2.325418 2.795682 2.545436 18 O 2.102803 2.159815 2.870119 3.705402 2.775179 19 O 4.155476 4.317287 3.031669 3.171750 3.624372 16 17 18 19 16 H 0.000000 17 S 3.811011 0.000000 18 O 2.529602 1.451857 0.000000 19 O 4.809305 1.425892 2.613056 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515569 -1.170949 -0.231070 2 6 0 -1.427751 -1.401922 0.541394 3 6 0 -0.489548 -0.335168 0.880648 4 6 0 -1.935835 1.173665 -0.498261 5 6 0 -2.778601 0.149046 -0.766757 6 1 0 -3.219624 -1.966226 -0.476407 7 1 0 -1.214783 -2.393833 0.938868 8 1 0 -2.109951 2.171840 -0.901052 9 1 0 -3.661668 0.279200 -1.388527 10 6 0 -0.762676 0.998572 0.352396 11 6 0 0.129421 2.021893 0.524602 12 1 0 0.886705 2.042065 1.300707 13 6 0 0.678634 -0.620555 1.545955 14 1 0 0.910299 -1.627080 1.870756 15 1 0 1.245199 0.129453 2.085361 16 1 0 0.058086 2.949541 -0.030268 17 16 0 2.065362 -0.279627 -0.289345 18 8 0 1.767177 1.132270 -0.449104 19 8 0 1.816759 -1.382072 -1.158815 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6576163 0.8108374 0.6889173 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 341.0684889165 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:\Third Year TS\Exercise 3\Endo TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000114 0.000199 -0.000123 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540825889220E-02 A.U. after 13 cycles NFock= 12 Conv=0.58D-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 -0.000005380 0.000006016 -0.000004528 2 6 0.000007367 0.000004576 0.000005741 3 6 -0.000026926 0.000009549 -0.000014622 4 6 0.000006808 0.000002846 0.000006256 5 6 -0.000001813 -0.000009069 0.000001433 6 1 0.000000222 0.000000043 -0.000000195 7 1 0.000000167 -0.000000096 -0.000000276 8 1 0.000000016 -0.000000059 0.000000016 9 1 0.000000085 -0.000000064 -0.000000203 10 6 -0.000016552 -0.000024982 -0.000001817 11 6 0.000036268 0.000002668 -0.000014556 12 1 -0.000001677 0.000000690 0.000003443 13 6 0.000024383 -0.000003547 -0.000000126 14 1 -0.000002848 -0.000002975 0.000004299 15 1 -0.000002934 0.000002846 0.000005417 16 1 -0.000001070 0.000001467 0.000000733 17 16 0.000006929 -0.000017471 0.000002317 18 8 -0.000022469 0.000031599 0.000010450 19 8 -0.000000577 -0.000004037 -0.000003781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036268 RMS 0.000010720 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 0.000022342 RMS 0.000005475 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 --- -0.04063 0.00590 0.00754 0.00867 0.01089 Eigenvalues --- 0.01456 0.01723 0.01980 0.02282 0.02305 Eigenvalues --- 0.02623 0.02779 0.02951 0.03088 0.03353 Eigenvalues --- 0.03569 0.06597 0.07774 0.08182 0.08777 Eigenvalues --- 0.10045 0.10308 0.10922 0.10941 0.11148 Eigenvalues --- 0.11422 0.14208 0.14816 0.15025 0.16495 Eigenvalues --- 0.20569 0.24261 0.26230 0.26346 0.26438 Eigenvalues --- 0.26943 0.27291 0.27429 0.28034 0.28787 Eigenvalues --- 0.31723 0.40632 0.42085 0.44081 0.48000 Eigenvalues --- 0.49366 0.61928 0.63809 0.67364 0.70765 Eigenvalues --- 0.96988 Eigenvectors required to have negative eigenvalues: R15 D20 D29 D32 D18 1 -0.71008 0.29723 -0.29125 -0.25513 0.23270 R16 R19 R7 A27 D17 1 -0.17907 0.15532 0.13333 -0.13226 -0.12213 RFO step: Lambda0=2.157531586D-08 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012863 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55874 0.00000 0.00000 -0.00001 -0.00001 2.55873 R2 2.73752 -0.00001 0.00000 0.00001 0.00001 2.73753 R3 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76009 -0.00001 0.00000 0.00002 0.00002 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75959 -0.00001 0.00000 0.00004 0.00004 2.75963 R7 2.59707 0.00002 0.00000 -0.00006 -0.00006 2.59701 R8 2.55790 0.00000 0.00000 -0.00001 -0.00001 2.55789 R9 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R10 2.75834 -0.00001 0.00000 0.00001 0.00001 2.75835 R11 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R12 2.58601 0.00002 0.00000 -0.00003 -0.00003 2.58598 R13 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R14 2.04711 0.00000 0.00000 -0.00001 -0.00001 2.04710 R15 3.97372 -0.00002 0.00000 0.00040 0.00040 3.97412 R16 4.08146 0.00000 0.00000 0.00007 0.00007 4.08153 R17 2.04602 0.00000 0.00000 -0.00001 -0.00001 2.04601 R18 2.04795 0.00000 0.00000 -0.00001 -0.00001 2.04794 R19 2.74361 0.00002 0.00000 -0.00006 -0.00006 2.74355 R20 2.69454 0.00001 0.00000 -0.00004 -0.00004 2.69451 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00001 0.00001 2.12096 A3 2.05360 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12232 0.00000 0.00000 0.00001 0.00001 2.12233 A5 2.11814 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04272 0.00000 0.00000 -0.00001 -0.00001 2.04271 A7 2.05206 0.00000 0.00000 -0.00001 -0.00001 2.05205 A8 2.10225 0.00000 0.00000 0.00000 0.00000 2.10224 A9 2.12205 0.00000 0.00000 0.00002 0.00002 2.12208 A10 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A11 2.12376 0.00000 0.00000 0.00001 0.00001 2.12377 A12 2.04142 0.00000 0.00000 -0.00001 -0.00001 2.04141 A13 2.09827 0.00000 0.00000 0.00001 0.00001 2.09827 A14 2.05758 0.00000 0.00000 -0.00001 -0.00001 2.05757 A15 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A16 2.06088 0.00000 0.00000 -0.00001 -0.00001 2.06087 A17 2.11242 0.00000 0.00000 0.00002 0.00002 2.11244 A18 2.10317 0.00000 0.00000 0.00000 0.00000 2.10318 A19 2.16416 0.00000 0.00000 0.00000 0.00000 2.16416 A20 2.13291 0.00000 0.00000 0.00002 0.00002 2.13293 A21 1.70429 0.00001 0.00000 -0.00001 -0.00001 1.70428 A22 1.97860 0.00000 0.00000 -0.00001 -0.00001 1.97860 A23 1.74811 -0.00001 0.00000 0.00008 0.00008 1.74819 A24 2.11782 0.00000 0.00000 0.00004 0.00004 2.11786 A25 2.14316 0.00000 0.00000 0.00003 0.00003 2.14319 A26 1.96296 0.00000 0.00000 0.00004 0.00004 1.96300 A27 2.27703 0.00000 0.00000 0.00011 0.00011 2.27715 A28 2.11815 0.00001 0.00000 0.00002 0.00002 2.11817 A29 1.98692 0.00000 0.00000 0.00004 0.00004 1.98697 D1 0.01472 0.00000 0.00000 0.00000 0.00000 0.01472 D2 -3.12839 0.00000 0.00000 -0.00001 -0.00001 -3.12840 D3 -3.13226 0.00000 0.00000 0.00000 0.00000 -3.13227 D4 0.00780 0.00000 0.00000 -0.00001 -0.00001 0.00780 D5 -0.00156 0.00000 0.00000 0.00001 0.00001 -0.00155 D6 3.13265 0.00000 0.00000 0.00001 0.00001 3.13267 D7 -3.13795 0.00000 0.00000 0.00001 0.00001 -3.13794 D8 -0.00375 0.00000 0.00000 0.00001 0.00001 -0.00373 D9 -0.00303 0.00000 0.00000 -0.00003 -0.00003 -0.00306 D10 -3.02132 0.00000 0.00000 -0.00013 -0.00013 -3.02145 D11 3.14002 0.00000 0.00000 -0.00003 -0.00003 3.13999 D12 0.12173 0.00000 0.00000 -0.00013 -0.00013 0.12161 D13 -0.02046 0.00000 0.00000 0.00006 0.00006 -0.02041 D14 -3.03840 0.00000 0.00000 -0.00003 -0.00003 -3.03844 D15 2.99634 0.00000 0.00000 0.00016 0.00016 2.99649 D16 -0.02160 0.00000 0.00000 0.00007 0.00007 -0.02153 D17 -0.04720 0.00000 0.00000 0.00005 0.00005 -0.04716 D18 -2.79832 0.00001 0.00000 -0.00030 -0.00030 -2.79862 D19 -3.06046 -0.00001 0.00000 -0.00006 -0.00006 -3.06052 D20 0.47160 0.00000 0.00000 -0.00041 -0.00041 0.47120 D21 3.12941 0.00000 0.00000 0.00001 0.00001 3.12942 D22 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00449 D23 -0.02338 0.00000 0.00000 0.00002 0.00002 -0.02336 D24 3.12590 0.00000 0.00000 0.00002 0.00002 3.12592 D25 0.03418 0.00000 0.00000 -0.00005 -0.00005 0.03413 D26 3.05280 0.00000 0.00000 0.00004 0.00004 3.05284 D27 -3.11814 0.00000 0.00000 -0.00004 -0.00004 -3.11818 D28 -0.09952 0.00000 0.00000 0.00005 0.00005 -0.09947 D29 -0.37617 0.00000 0.00000 0.00026 0.00026 -0.37590 D30 2.90570 0.00000 0.00000 0.00018 0.00018 2.90588 D31 1.03553 0.00001 0.00000 0.00009 0.00009 1.03562 D32 2.89206 -0.00001 0.00000 0.00017 0.00017 2.89224 D33 -0.10925 0.00000 0.00000 0.00009 0.00009 -0.10916 D34 -1.97942 0.00001 0.00000 -0.00001 -0.00001 -1.97943 D35 -0.69734 0.00000 0.00000 0.00004 0.00004 -0.69730 D36 -2.87512 0.00000 0.00000 0.00001 0.00001 -2.87511 D37 1.78157 0.00000 0.00000 -0.00001 -0.00001 1.78156 D38 2.34455 0.00000 0.00000 -0.00002 -0.00002 2.34453 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000478 0.001800 YES RMS Displacement 0.000129 0.001200 YES Predicted change in Energy= 7.379842D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,10) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,13) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3536 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0904 -DE/DX = 0.0 ! ! R10 R(4,10) 1.4596 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0878 -DE/DX = 0.0 ! ! R12 R(10,11) 1.3685 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0845 -DE/DX = 0.0 ! ! R14 R(11,16) 1.0833 -DE/DX = 0.0 ! ! R15 R(11,18) 2.1028 -DE/DX = 0.0 ! ! R16 R(12,18) 2.1598 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0827 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0837 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4519 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,5) 120.8151 -DE/DX = 0.0 ! ! A2 A(2,1,6) 121.5218 -DE/DX = 0.0 ! ! A3 A(5,1,6) 117.6624 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.5999 -DE/DX = 0.0 ! ! A5 A(1,2,7) 121.3607 -DE/DX = 0.0 ! ! A6 A(3,2,7) 117.0393 -DE/DX = 0.0 ! ! A7 A(2,3,10) 117.5742 -DE/DX = 0.0 ! ! A8 A(2,3,13) 120.45 -DE/DX = 0.0 ! ! A9 A(10,3,13) 121.5848 -DE/DX = 0.0 ! ! A10 A(5,4,8) 121.3499 -DE/DX = 0.0 ! ! A11 A(5,4,10) 121.6826 -DE/DX = 0.0 ! ! A12 A(8,4,10) 116.9646 -DE/DX = 0.0 ! ! A13 A(1,5,4) 120.2218 -DE/DX = 0.0 ! ! A14 A(1,5,9) 117.8904 -DE/DX = 0.0 ! ! A15 A(4,5,9) 121.8864 -DE/DX = 0.0 ! ! A16 A(3,10,4) 118.0796 -DE/DX = 0.0 ! ! A17 A(3,10,11) 121.0328 -DE/DX = 0.0 ! ! A18 A(4,10,11) 120.503 -DE/DX = 0.0 ! ! A19 A(10,11,12) 123.9971 -DE/DX = 0.0 ! ! A20 A(10,11,16) 122.2065 -DE/DX = 0.0 ! ! A21 A(10,11,18) 97.6484 -DE/DX = 0.0 ! ! A22 A(12,11,16) 113.3655 -DE/DX = 0.0 ! ! A23 A(16,11,18) 100.1596 -DE/DX = 0.0 ! ! A24 A(3,13,14) 121.3422 -DE/DX = 0.0 ! ! A25 A(3,13,15) 122.7941 -DE/DX = 0.0 ! ! A26 A(14,13,15) 112.4695 -DE/DX = 0.0 ! ! A27 A(18,17,19) 130.4644 -DE/DX = 0.0 ! ! A28 A(11,18,17) 121.361 -DE/DX = 0.0 ! ! A29 A(12,18,17) 113.8423 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.8437 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) -179.2437 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) -179.4655 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) 0.4471 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) -0.0891 -DE/DX = 0.0 ! ! D6 D(2,1,5,9) 179.4878 -DE/DX = 0.0 ! ! D7 D(6,1,5,4) -179.7916 -DE/DX = 0.0 ! ! D8 D(6,1,5,9) -0.2146 -DE/DX = 0.0 ! ! D9 D(1,2,3,10) -0.1739 -DE/DX = 0.0 ! ! D10 D(1,2,3,13) -173.1089 -DE/DX = 0.0 ! ! D11 D(7,2,3,10) 179.9099 -DE/DX = 0.0 ! ! D12 D(7,2,3,13) 6.9749 -DE/DX = 0.0 ! ! D13 D(2,3,10,4) -1.1725 -DE/DX = 0.0 ! ! D14 D(2,3,10,11) -174.0877 -DE/DX = 0.0 ! ! D15 D(13,3,10,4) 171.6774 -DE/DX = 0.0 ! ! D16 D(13,3,10,11) -1.2377 -DE/DX = 0.0 ! ! D17 D(2,3,13,14) -2.7045 -DE/DX = 0.0 ! ! D18 D(2,3,13,15) -160.3321 -DE/DX = 0.0 ! ! D19 D(10,3,13,14) -175.3514 -DE/DX = 0.0 ! ! D20 D(10,3,13,15) 27.0209 -DE/DX = 0.0 ! ! D21 D(8,4,5,1) 179.302 -DE/DX = 0.0 ! ! D22 D(8,4,5,9) -0.2577 -DE/DX = 0.0 ! ! D23 D(10,4,5,1) -1.3393 -DE/DX = 0.0 ! ! D24 D(10,4,5,9) 179.1011 -DE/DX = 0.0 ! ! D25 D(5,4,10,3) 1.9583 -DE/DX = 0.0 ! ! D26 D(5,4,10,11) 174.9125 -DE/DX = 0.0 ! ! D27 D(8,4,10,3) -178.6562 -DE/DX = 0.0 ! ! D28 D(8,4,10,11) -5.7019 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) -21.5528 -DE/DX = 0.0 ! ! D30 D(3,10,11,16) 166.4845 -DE/DX = 0.0 ! ! D31 D(3,10,11,18) 59.3315 -DE/DX = 0.0 ! ! D32 D(4,10,11,12) 165.7031 -DE/DX = 0.0 ! ! D33 D(4,10,11,16) -6.2596 -DE/DX = 0.0 ! ! D34 D(4,10,11,18) -113.4126 -DE/DX = 0.0 ! ! D35 D(10,11,18,17) -39.9547 -DE/DX = 0.0 ! ! D36 D(16,11,18,17) -164.732 -DE/DX = 0.0 ! ! D37 D(19,17,18,11) 102.0764 -DE/DX = 0.0 ! ! D38 D(19,17,18,12) 134.3326 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.517290 -1.167334 -0.222005 2 6 0 -1.425481 -1.400745 0.544069 3 6 0 -0.484028 -0.335653 0.879523 4 6 0 -1.936036 1.176896 -0.489265 5 6 0 -2.781604 0.153721 -0.754437 6 1 0 -3.223724 -1.961376 -0.464483 7 1 0 -1.211577 -2.393466 0.939013 8 1 0 -2.111110 2.175837 -0.889734 9 1 0 -3.667956 0.285847 -1.371098 10 6 0 -0.758380 0.999150 0.354600 11 6 0 0.135980 2.021094 0.523207 12 1 0 0.897604 2.039246 1.295104 13 6 0 0.687476 -0.623435 1.537920 14 1 0 0.919653 -1.630696 1.860068 15 1 0 1.258005 0.125115 2.075169 16 1 0 0.062747 2.949583 -0.030006 17 16 0 2.064389 -0.281797 -0.304623 18 8 0 1.767136 1.130696 -0.460815 19 8 0 1.809524 -1.382744 -1.174178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354029 0.000000 3 C 2.457480 1.460576 0.000000 4 C 2.429958 2.823593 2.503939 0.000000 5 C 1.448632 2.437530 2.861498 1.353583 0.000000 6 H 1.090114 2.136625 3.457638 3.392271 2.180179 7 H 2.134536 1.089600 2.183451 3.913093 3.438156 8 H 3.433313 3.913799 3.476385 1.090372 2.134671 9 H 2.180868 3.397227 3.948285 2.138023 1.087817 10 C 2.849542 2.498082 1.460312 1.459649 2.457264 11 C 4.214410 3.761327 2.462850 2.455814 3.692120 12 H 4.923949 4.218330 2.778805 3.457909 4.614368 13 C 3.696442 2.461004 1.374310 3.772730 4.230058 14 H 4.045034 2.698959 2.146840 4.642940 4.870224 15 H 4.604376 3.445810 2.162534 4.229002 4.932132 16 H 4.862352 4.633545 3.452388 2.710807 4.053638 17 S 4.667203 3.761850 2.810610 4.262074 4.886272 18 O 4.867676 4.196520 3.002402 3.703569 4.661730 19 O 4.435578 3.663052 3.251840 4.588037 4.859564 6 7 8 9 10 6 H 0.000000 7 H 2.491031 0.000000 8 H 4.305262 5.003199 0.000000 9 H 2.463596 4.306869 2.495504 0.000000 10 C 3.938722 3.472285 2.182393 3.457233 0.000000 11 C 5.303132 4.634344 2.658902 4.590141 1.368459 12 H 6.007201 4.921826 3.720824 5.570222 2.169938 13 C 4.593168 2.664226 4.643438 5.315917 2.474577 14 H 4.762401 2.443829 5.588974 5.929563 3.463858 15 H 5.557803 3.705797 4.934272 6.013957 2.791075 16 H 5.925132 5.577730 2.462412 4.776208 2.150898 17 S 5.550737 4.091177 4.880278 5.858273 3.169137 18 O 5.871082 4.822028 4.039441 5.575177 2.657148 19 O 5.115864 3.822850 5.302432 5.729376 3.821611 11 12 13 14 15 11 C 0.000000 12 H 1.084539 0.000000 13 C 2.885711 2.681974 0.000000 14 H 3.966977 3.713239 1.082709 0.000000 15 H 2.694858 2.098163 1.083728 1.801006 0.000000 16 H 1.083282 1.811523 3.951600 5.028481 3.719949 17 S 3.115666 3.050861 2.325418 2.795682 2.545436 18 O 2.102803 2.159815 2.870119 3.705402 2.775179 19 O 4.155476 4.317287 3.031669 3.171750 3.624372 16 17 18 19 16 H 0.000000 17 S 3.811011 0.000000 18 O 2.529602 1.451857 0.000000 19 O 4.809305 1.425892 2.613056 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515569 -1.170949 -0.231070 2 6 0 -1.427751 -1.401922 0.541394 3 6 0 -0.489548 -0.335168 0.880648 4 6 0 -1.935835 1.173665 -0.498261 5 6 0 -2.778601 0.149046 -0.766757 6 1 0 -3.219624 -1.966226 -0.476407 7 1 0 -1.214783 -2.393833 0.938868 8 1 0 -2.109951 2.171840 -0.901052 9 1 0 -3.661668 0.279200 -1.388527 10 6 0 -0.762676 0.998572 0.352396 11 6 0 0.129421 2.021893 0.524602 12 1 0 0.886705 2.042065 1.300707 13 6 0 0.678634 -0.620555 1.545955 14 1 0 0.910299 -1.627080 1.870756 15 1 0 1.245199 0.129453 2.085361 16 1 0 0.058086 2.949541 -0.030268 17 16 0 2.065362 -0.279627 -0.289345 18 8 0 1.767177 1.132270 -0.449104 19 8 0 1.816759 -1.382072 -1.158815 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6576163 0.8108374 0.6889173 ********************************************************************** 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 -- -1.16686 -1.09743 -1.08151 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84634 -0.77304 -0.74640 -0.71335 Alpha occ. eigenvalues -- -0.63301 -0.61061 -0.59128 -0.56410 -0.54222 Alpha occ. eigenvalues -- -0.53458 -0.52715 -0.51715 -0.51030 -0.49623 Alpha occ. eigenvalues -- -0.47865 -0.45413 -0.43960 -0.43349 -0.42442 Alpha occ. eigenvalues -- -0.39986 -0.37827 -0.34187 -0.31061 Alpha virt. eigenvalues -- -0.03548 -0.00812 0.02268 0.03183 0.04513 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14092 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18167 0.18730 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20816 0.21282 0.21434 0.21469 0.22319 Alpha virt. eigenvalues -- 0.22497 0.22676 0.23312 0.28456 0.29400 Alpha virt. eigenvalues -- 0.30004 0.30519 0.33597 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058260 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243042 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808378 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.079241 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.209079 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857453 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.838209 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856485 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846393 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.141996 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101362 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848869 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.529705 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.826394 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.826661 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852582 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.808402 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.645508 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.621978 Mulliken charges: 1 1 C -0.058260 2 C -0.243042 3 C 0.191622 4 C -0.079241 5 C -0.209079 6 H 0.142547 7 H 0.161791 8 H 0.143515 9 H 0.153607 10 C -0.141996 11 C -0.101362 12 H 0.151131 13 C -0.529705 14 H 0.173606 15 H 0.173339 16 H 0.147418 17 S 1.191598 18 O -0.645508 19 O -0.621978 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084287 2 C -0.081252 3 C 0.191622 4 C 0.064274 5 C -0.055472 10 C -0.141996 11 C 0.197186 13 C -0.182760 17 S 1.191598 18 O -0.645508 19 O -0.621978 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4344 Y= 1.3985 Z= 2.4969 Tot= 2.8947 N-N= 3.410684889165D+02 E-N=-6.107170196116D+02 KE=-3.438861385012D+01 1|1| IMPERIAL COLLEGE-CHWS-279|FTS|RPM6|ZDO|C8H8O2S1|CAB14|14-Nov-2016 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|C,-2.5172896292,-1.1673344471,-0. 2220046056|C,-1.4254808391,-1.4007450524,0.5440690757|C,-0.4840279931, -0.3356534537,0.879522742|C,-1.936036152,1.1768955524,-0.4892651802|C, -2.7816041557,0.153720819,-0.7544371065|H,-3.2237241494,-1.9613762334, -0.4644834546|H,-1.211577284,-2.3934655214,0.9390125478|H,-2.111110449 8,2.1758373216,-0.8897335778|H,-3.6679557241,0.2858469435,-1.371097713 5|C,-0.7583804943,0.9991495731,0.354600471|C,0.1359795024,2.0210941991 ,0.5232073558|H,0.897603603,2.0392457024,1.2951040816|C,0.6874763027,- 0.6234354682,1.537920289|H,0.9196526434,-1.6306957941,1.8600676704|H,1 .2580045116,0.1251150787,2.0751690356|H,0.0627471667,2.9495831966,-0.0 300056938|S,2.0643888094,-0.2817969134,-0.3046231228|O,1.7671355289,1. 1306955296,-0.4608145186|O,1.8095238028,-1.3827440326,-1.1741782954||V ersion=EM64W-G09RevD.01|State=1-A|HF=-0.0054083|RMSD=5.780e-009|RMSF=1 .072e-005|Dipole=-0.1647083,0.5490892,0.9840461|PG=C01 [X(C8H8O2S1)]|| @ THE LARGE PRINT GIVETH, AND THE SMALL PRINT TAKETH AWAY. -- TOM WAITS Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 14 17:22:46 2016. 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:\Third Year TS\Exercise 3\Endo TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.5172896292,-1.1673344471,-0.2220046056 C,0,-1.4254808391,-1.4007450524,0.5440690757 C,0,-0.4840279931,-0.3356534537,0.879522742 C,0,-1.936036152,1.1768955524,-0.4892651802 C,0,-2.7816041557,0.153720819,-0.7544371065 H,0,-3.2237241494,-1.9613762334,-0.4644834546 H,0,-1.211577284,-2.3934655214,0.9390125478 H,0,-2.1111104498,2.1758373216,-0.8897335778 H,0,-3.6679557241,0.2858469435,-1.3710977135 C,0,-0.7583804943,0.9991495731,0.354600471 C,0,0.1359795024,2.0210941991,0.5232073558 H,0,0.897603603,2.0392457024,1.2951040816 C,0,0.6874763027,-0.6234354682,1.537920289 H,0,0.9196526434,-1.6306957941,1.8600676704 H,0,1.2580045116,0.1251150787,2.0751690356 H,0,0.0627471667,2.9495831966,-0.0300056938 S,0,2.0643888094,-0.2817969134,-0.3046231228 O,0,1.7671355289,1.1306955296,-0.4608145186 O,0,1.8095238028,-1.3827440326,-1.1741782954 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4606 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(3,10) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.3743 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3536 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0904 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.4596 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0878 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.3685 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0845 calculate D2E/DX2 analytically ! ! R14 R(11,16) 1.0833 calculate D2E/DX2 analytically ! ! R15 R(11,18) 2.1028 calculate D2E/DX2 analytically ! ! R16 R(12,18) 2.1598 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0827 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0837 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4519 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4259 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 120.8151 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 121.5218 calculate D2E/DX2 analytically ! ! A3 A(5,1,6) 117.6624 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5999 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 121.3607 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 117.0393 calculate D2E/DX2 analytically ! ! A7 A(2,3,10) 117.5742 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 120.45 calculate D2E/DX2 analytically ! ! A9 A(10,3,13) 121.5848 calculate D2E/DX2 analytically ! ! A10 A(5,4,8) 121.3499 calculate D2E/DX2 analytically ! ! A11 A(5,4,10) 121.6826 calculate D2E/DX2 analytically ! ! A12 A(8,4,10) 116.9646 calculate D2E/DX2 analytically ! ! A13 A(1,5,4) 120.2218 calculate D2E/DX2 analytically ! ! A14 A(1,5,9) 117.8904 calculate D2E/DX2 analytically ! ! A15 A(4,5,9) 121.8864 calculate D2E/DX2 analytically ! ! A16 A(3,10,4) 118.0796 calculate D2E/DX2 analytically ! ! A17 A(3,10,11) 121.0328 calculate D2E/DX2 analytically ! ! A18 A(4,10,11) 120.503 calculate D2E/DX2 analytically ! ! A19 A(10,11,12) 123.9971 calculate D2E/DX2 analytically ! ! A20 A(10,11,16) 122.2065 calculate D2E/DX2 analytically ! ! A21 A(10,11,18) 97.6484 calculate D2E/DX2 analytically ! ! A22 A(12,11,16) 113.3655 calculate D2E/DX2 analytically ! ! A23 A(16,11,18) 100.1596 calculate D2E/DX2 analytically ! ! A24 A(3,13,14) 121.3422 calculate D2E/DX2 analytically ! ! A25 A(3,13,15) 122.7941 calculate D2E/DX2 analytically ! ! A26 A(14,13,15) 112.4695 calculate D2E/DX2 analytically ! ! A27 A(18,17,19) 130.4644 calculate D2E/DX2 analytically ! ! A28 A(11,18,17) 121.361 calculate D2E/DX2 analytically ! ! A29 A(12,18,17) 113.8423 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 0.8437 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,7) -179.2437 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) -179.4655 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,7) 0.4471 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,4) -0.0891 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,9) 179.4878 calculate D2E/DX2 analytically ! ! D7 D(6,1,5,4) -179.7916 calculate D2E/DX2 analytically ! ! D8 D(6,1,5,9) -0.2146 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,10) -0.1739 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,13) -173.1089 calculate D2E/DX2 analytically ! ! D11 D(7,2,3,10) 179.9099 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,13) 6.9749 calculate D2E/DX2 analytically ! ! D13 D(2,3,10,4) -1.1725 calculate D2E/DX2 analytically ! ! D14 D(2,3,10,11) -174.0877 calculate D2E/DX2 analytically ! ! D15 D(13,3,10,4) 171.6774 calculate D2E/DX2 analytically ! ! D16 D(13,3,10,11) -1.2377 calculate D2E/DX2 analytically ! ! D17 D(2,3,13,14) -2.7045 calculate D2E/DX2 analytically ! ! D18 D(2,3,13,15) -160.3321 calculate D2E/DX2 analytically ! ! D19 D(10,3,13,14) -175.3514 calculate D2E/DX2 analytically ! ! D20 D(10,3,13,15) 27.0209 calculate D2E/DX2 analytically ! ! D21 D(8,4,5,1) 179.302 calculate D2E/DX2 analytically ! ! D22 D(8,4,5,9) -0.2577 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,1) -1.3393 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,9) 179.1011 calculate D2E/DX2 analytically ! ! D25 D(5,4,10,3) 1.9583 calculate D2E/DX2 analytically ! ! D26 D(5,4,10,11) 174.9125 calculate D2E/DX2 analytically ! ! D27 D(8,4,10,3) -178.6562 calculate D2E/DX2 analytically ! ! D28 D(8,4,10,11) -5.7019 calculate D2E/DX2 analytically ! ! D29 D(3,10,11,12) -21.5528 calculate D2E/DX2 analytically ! ! D30 D(3,10,11,16) 166.4845 calculate D2E/DX2 analytically ! ! D31 D(3,10,11,18) 59.3315 calculate D2E/DX2 analytically ! ! D32 D(4,10,11,12) 165.7031 calculate D2E/DX2 analytically ! ! D33 D(4,10,11,16) -6.2596 calculate D2E/DX2 analytically ! ! D34 D(4,10,11,18) -113.4126 calculate D2E/DX2 analytically ! ! D35 D(10,11,18,17) -39.9547 calculate D2E/DX2 analytically ! ! D36 D(16,11,18,17) -164.732 calculate D2E/DX2 analytically ! ! D37 D(19,17,18,11) 102.0764 calculate D2E/DX2 analytically ! ! D38 D(19,17,18,12) 134.3326 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.517290 -1.167334 -0.222005 2 6 0 -1.425481 -1.400745 0.544069 3 6 0 -0.484028 -0.335653 0.879523 4 6 0 -1.936036 1.176896 -0.489265 5 6 0 -2.781604 0.153721 -0.754437 6 1 0 -3.223724 -1.961376 -0.464483 7 1 0 -1.211577 -2.393466 0.939013 8 1 0 -2.111110 2.175837 -0.889734 9 1 0 -3.667956 0.285847 -1.371098 10 6 0 -0.758380 0.999150 0.354600 11 6 0 0.135980 2.021094 0.523207 12 1 0 0.897604 2.039246 1.295104 13 6 0 0.687476 -0.623435 1.537920 14 1 0 0.919653 -1.630696 1.860068 15 1 0 1.258005 0.125115 2.075169 16 1 0 0.062747 2.949583 -0.030006 17 16 0 2.064389 -0.281797 -0.304623 18 8 0 1.767136 1.130696 -0.460815 19 8 0 1.809524 -1.382744 -1.174178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354029 0.000000 3 C 2.457480 1.460576 0.000000 4 C 2.429958 2.823593 2.503939 0.000000 5 C 1.448632 2.437530 2.861498 1.353583 0.000000 6 H 1.090114 2.136625 3.457638 3.392271 2.180179 7 H 2.134536 1.089600 2.183451 3.913093 3.438156 8 H 3.433313 3.913799 3.476385 1.090372 2.134671 9 H 2.180868 3.397227 3.948285 2.138023 1.087817 10 C 2.849542 2.498082 1.460312 1.459649 2.457264 11 C 4.214410 3.761327 2.462850 2.455814 3.692120 12 H 4.923949 4.218330 2.778805 3.457909 4.614368 13 C 3.696442 2.461004 1.374310 3.772730 4.230058 14 H 4.045034 2.698959 2.146840 4.642940 4.870224 15 H 4.604376 3.445810 2.162534 4.229002 4.932132 16 H 4.862352 4.633545 3.452388 2.710807 4.053638 17 S 4.667203 3.761850 2.810610 4.262074 4.886272 18 O 4.867676 4.196520 3.002402 3.703569 4.661730 19 O 4.435578 3.663052 3.251840 4.588037 4.859564 6 7 8 9 10 6 H 0.000000 7 H 2.491031 0.000000 8 H 4.305262 5.003199 0.000000 9 H 2.463596 4.306869 2.495504 0.000000 10 C 3.938722 3.472285 2.182393 3.457233 0.000000 11 C 5.303132 4.634344 2.658902 4.590141 1.368459 12 H 6.007201 4.921826 3.720824 5.570222 2.169938 13 C 4.593168 2.664226 4.643438 5.315917 2.474577 14 H 4.762401 2.443829 5.588974 5.929563 3.463858 15 H 5.557803 3.705797 4.934272 6.013957 2.791075 16 H 5.925132 5.577730 2.462412 4.776208 2.150898 17 S 5.550737 4.091177 4.880278 5.858273 3.169137 18 O 5.871082 4.822028 4.039441 5.575177 2.657148 19 O 5.115864 3.822850 5.302432 5.729376 3.821611 11 12 13 14 15 11 C 0.000000 12 H 1.084539 0.000000 13 C 2.885711 2.681974 0.000000 14 H 3.966977 3.713239 1.082709 0.000000 15 H 2.694858 2.098163 1.083728 1.801006 0.000000 16 H 1.083282 1.811523 3.951600 5.028481 3.719949 17 S 3.115666 3.050861 2.325418 2.795682 2.545436 18 O 2.102803 2.159815 2.870119 3.705402 2.775179 19 O 4.155476 4.317287 3.031669 3.171750 3.624372 16 17 18 19 16 H 0.000000 17 S 3.811011 0.000000 18 O 2.529602 1.451857 0.000000 19 O 4.809305 1.425892 2.613056 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.515569 -1.170949 -0.231070 2 6 0 -1.427751 -1.401922 0.541394 3 6 0 -0.489548 -0.335168 0.880648 4 6 0 -1.935835 1.173665 -0.498261 5 6 0 -2.778601 0.149046 -0.766757 6 1 0 -3.219624 -1.966226 -0.476407 7 1 0 -1.214783 -2.393833 0.938868 8 1 0 -2.109951 2.171840 -0.901052 9 1 0 -3.661668 0.279200 -1.388527 10 6 0 -0.762676 0.998572 0.352396 11 6 0 0.129421 2.021893 0.524602 12 1 0 0.886705 2.042065 1.300707 13 6 0 0.678634 -0.620555 1.545955 14 1 0 0.910299 -1.627080 1.870756 15 1 0 1.245199 0.129453 2.085361 16 1 0 0.058086 2.949541 -0.030268 17 16 0 2.065362 -0.279627 -0.289345 18 8 0 1.767177 1.132270 -0.449104 19 8 0 1.816759 -1.382072 -1.158815 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6576163 0.8108374 0.6889173 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 341.0684889165 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:\Third Year TS\Exercise 3\Endo TS.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) = -0.540825889328E-02 A.U. after 2 cycles NFock= 1 Conv=0.67D-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=6.76D-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=9.90D-05 Max=9.21D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.28D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.57D-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=5.31D-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 106.48 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 -- -1.16686 -1.09743 -1.08151 -1.01590 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84634 -0.77304 -0.74640 -0.71335 Alpha occ. eigenvalues -- -0.63301 -0.61061 -0.59128 -0.56410 -0.54222 Alpha occ. eigenvalues -- -0.53458 -0.52715 -0.51715 -0.51030 -0.49623 Alpha occ. eigenvalues -- -0.47865 -0.45413 -0.43960 -0.43349 -0.42442 Alpha occ. eigenvalues -- -0.39986 -0.37827 -0.34187 -0.31061 Alpha virt. eigenvalues -- -0.03548 -0.00812 0.02268 0.03183 0.04513 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14092 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16928 0.18167 0.18730 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20816 0.21282 0.21434 0.21469 0.22319 Alpha virt. eigenvalues -- 0.22497 0.22676 0.23312 0.28456 0.29400 Alpha virt. eigenvalues -- 0.30004 0.30519 0.33597 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.058260 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.243042 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.808378 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.079242 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.209079 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857453 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.838209 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.856485 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846393 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.141996 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.101362 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848869 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.529705 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.826394 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.826661 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852582 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.808402 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.645508 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.621978 Mulliken charges: 1 1 C -0.058260 2 C -0.243042 3 C 0.191622 4 C -0.079242 5 C -0.209079 6 H 0.142547 7 H 0.161791 8 H 0.143515 9 H 0.153607 10 C -0.141996 11 C -0.101362 12 H 0.151131 13 C -0.529705 14 H 0.173606 15 H 0.173339 16 H 0.147418 17 S 1.191598 18 O -0.645508 19 O -0.621978 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084287 2 C -0.081252 3 C 0.191622 4 C 0.064274 5 C -0.055472 10 C -0.141996 11 C 0.197186 13 C -0.182760 17 S 1.191598 18 O -0.645508 19 O -0.621978 APT charges: 1 1 C 0.092304 2 C -0.377381 3 C 0.421964 4 C 0.002338 5 C -0.388929 6 H 0.172867 7 H 0.181022 8 H 0.161264 9 H 0.194638 10 C -0.389453 11 C 0.035657 12 H 0.133628 13 C -0.820412 14 H 0.226162 15 H 0.186418 16 H 0.187640 17 S 1.084000 18 O -0.518852 19 O -0.584884 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.265171 2 C -0.196359 3 C 0.421964 4 C 0.163602 5 C -0.194291 10 C -0.389453 11 C 0.356925 13 C -0.407833 17 S 1.084000 18 O -0.518852 19 O -0.584884 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4344 Y= 1.3985 Z= 2.4969 Tot= 2.8947 N-N= 3.410684889165D+02 E-N=-6.107170196312D+02 KE=-3.438861384839D+01 Exact polarizability: 132.300 0.502 127.159 18.883 -2.742 59.993 Approx polarizability: 99.505 5.268 124.272 19.010 1.581 50.913 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -334.1012 -1.4760 -0.5922 -0.0251 0.4539 0.7564 Low frequencies --- 1.4732 63.4813 84.1773 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2334668 16.0724893 44.7220917 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 -- -334.1012 63.4813 84.1773 Red. masses -- 7.0667 7.4421 5.2913 Frc consts -- 0.4648 0.0177 0.0221 IR Inten -- 32.7602 1.6152 0.0355 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 0.12 -0.06 0.00 -0.22 0.04 0.20 2 6 0.01 0.02 0.02 0.03 0.01 0.15 -0.20 0.02 0.17 3 6 0.00 0.00 -0.06 0.03 0.02 0.10 -0.06 -0.05 -0.01 4 6 0.05 -0.01 0.01 0.16 -0.09 -0.15 0.06 -0.07 -0.16 5 6 0.00 0.00 0.02 0.21 -0.11 -0.18 -0.06 -0.01 -0.01 6 1 0.00 0.01 0.02 0.13 -0.07 0.01 -0.34 0.10 0.38 7 1 0.00 0.02 0.02 -0.04 0.05 0.29 -0.30 0.05 0.31 8 1 0.05 0.00 0.02 0.21 -0.12 -0.26 0.18 -0.11 -0.32 9 1 0.00 0.04 0.04 0.30 -0.18 -0.32 -0.03 -0.01 -0.04 10 6 0.03 -0.07 -0.04 0.06 -0.01 0.02 0.01 -0.06 -0.08 11 6 0.32 -0.17 -0.22 0.01 0.02 0.07 -0.01 -0.06 -0.03 12 1 -0.05 0.00 0.14 -0.04 0.05 0.12 -0.09 -0.04 0.05 13 6 0.22 -0.01 -0.26 0.03 0.04 0.10 -0.05 -0.08 -0.05 14 1 0.15 -0.02 -0.25 0.03 0.06 0.15 -0.08 -0.09 -0.04 15 1 -0.03 -0.04 0.06 0.07 0.06 0.03 0.01 -0.10 -0.09 16 1 0.44 -0.26 -0.40 0.04 0.00 0.04 0.04 -0.06 -0.05 17 16 -0.09 0.01 0.13 -0.10 -0.02 -0.04 0.08 0.02 0.00 18 8 -0.30 0.10 0.15 0.08 0.04 0.14 0.11 0.04 0.13 19 8 -0.03 0.05 0.02 -0.42 0.14 -0.16 0.17 0.14 -0.17 4 5 6 A A A Frequencies -- 115.2011 176.8738 224.1169 Red. masses -- 6.5536 8.9210 4.8706 Frc consts -- 0.0512 0.1644 0.1441 IR Inten -- 2.6464 1.3551 19.2673 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.02 0.14 -0.03 -0.08 0.02 -0.03 -0.09 2 6 -0.10 0.03 0.15 0.06 0.08 0.07 -0.04 -0.06 -0.03 3 6 -0.03 -0.02 0.13 -0.03 0.15 0.10 -0.07 -0.05 0.12 4 6 0.16 0.01 -0.05 -0.11 0.05 0.09 0.02 -0.01 0.08 5 6 0.19 0.02 -0.17 0.03 -0.04 -0.02 -0.02 0.03 0.06 6 1 -0.01 0.08 -0.03 0.27 -0.11 -0.19 0.08 -0.03 -0.24 7 1 -0.25 0.06 0.29 0.09 0.10 0.12 -0.03 -0.08 -0.09 8 1 0.25 0.00 -0.11 -0.24 0.07 0.18 0.00 0.03 0.17 9 1 0.32 0.01 -0.36 0.04 -0.10 -0.05 -0.08 0.10 0.16 10 6 0.03 -0.01 0.13 -0.08 0.11 0.06 0.07 -0.07 -0.01 11 6 0.04 -0.03 0.19 -0.03 0.11 -0.09 0.20 -0.15 -0.20 12 1 0.02 -0.08 0.20 -0.03 0.19 -0.09 0.15 -0.06 -0.15 13 6 -0.02 -0.08 0.06 -0.01 0.16 0.08 -0.20 -0.03 0.31 14 1 -0.02 -0.10 0.00 -0.04 0.19 0.19 -0.21 -0.01 0.37 15 1 0.08 -0.12 0.01 0.01 0.20 0.00 -0.14 -0.01 0.19 16 1 0.06 0.00 0.23 -0.01 0.03 -0.22 0.27 -0.22 -0.34 17 16 -0.08 0.07 -0.10 -0.10 -0.18 0.03 -0.02 0.06 -0.01 18 8 -0.28 0.01 -0.18 -0.10 -0.16 0.18 0.05 0.06 -0.11 19 8 0.21 -0.10 0.04 0.31 0.05 -0.38 0.01 0.11 -0.06 7 8 9 A A A Frequencies -- 242.7386 295.2113 304.8356 Red. masses -- 3.9094 14.1795 9.0822 Frc consts -- 0.1357 0.7281 0.4972 IR Inten -- 0.1920 60.3347 70.9348 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.12 -0.04 0.06 0.06 0.01 -0.03 0.02 2 6 -0.15 0.05 0.16 0.02 0.00 -0.04 -0.01 -0.01 0.05 3 6 -0.09 0.02 0.09 0.04 -0.04 -0.02 0.04 -0.02 -0.04 4 6 -0.14 0.04 0.16 0.05 0.01 -0.05 0.01 -0.01 0.07 5 6 0.04 -0.04 -0.13 0.02 0.04 -0.03 0.07 -0.04 -0.02 6 1 0.12 -0.07 -0.25 -0.12 0.09 0.15 -0.03 -0.01 0.07 7 1 -0.28 0.10 0.37 0.02 -0.03 -0.10 -0.06 0.02 0.14 8 1 -0.27 0.09 0.36 0.15 -0.01 -0.15 -0.04 0.00 0.11 9 1 0.14 -0.07 -0.27 0.07 0.02 -0.11 0.12 -0.04 -0.09 10 6 -0.10 0.02 0.11 -0.01 -0.01 0.04 0.06 0.02 0.03 11 6 0.02 -0.04 -0.09 -0.09 0.02 0.09 -0.04 0.09 -0.04 12 1 0.07 -0.01 -0.14 0.09 -0.07 -0.09 0.18 0.11 -0.26 13 6 0.04 -0.04 -0.13 0.03 -0.01 0.03 0.08 -0.18 -0.16 14 1 0.05 -0.07 -0.24 0.01 0.00 0.07 0.02 -0.27 -0.36 15 1 0.07 -0.08 -0.11 -0.10 0.00 0.15 0.05 -0.33 0.09 16 1 0.04 -0.09 -0.18 -0.20 0.09 0.21 -0.22 0.11 0.02 17 16 0.12 0.01 -0.01 0.21 -0.09 0.32 -0.31 0.01 0.18 18 8 0.08 0.01 -0.03 -0.27 -0.22 -0.48 0.34 0.09 -0.25 19 8 -0.06 0.01 0.03 -0.15 0.34 -0.22 0.12 0.06 -0.02 10 11 12 A A A Frequencies -- 348.7972 420.3139 434.7576 Red. masses -- 2.7530 2.6373 2.5784 Frc consts -- 0.1973 0.2745 0.2871 IR Inten -- 15.3598 2.7118 9.3450 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.01 0.07 -0.10 -0.03 -0.09 -0.01 0.15 2 6 0.03 0.03 -0.01 0.03 0.06 0.06 0.10 -0.02 -0.13 3 6 0.06 0.01 0.04 -0.06 0.15 -0.01 -0.03 0.07 -0.03 4 6 0.05 -0.01 0.01 -0.03 -0.02 -0.09 -0.06 0.01 0.05 5 6 0.02 0.02 0.01 -0.04 -0.07 0.10 0.08 -0.08 -0.10 6 1 0.02 0.02 0.02 0.22 -0.19 -0.15 -0.26 0.05 0.46 7 1 0.03 0.01 -0.04 0.12 0.10 0.12 0.26 -0.04 -0.27 8 1 0.06 -0.01 -0.01 -0.10 -0.07 -0.17 -0.07 -0.03 -0.02 9 1 0.02 0.04 0.02 -0.16 -0.09 0.26 0.29 -0.19 -0.41 10 6 0.05 0.01 0.03 0.00 0.13 -0.09 -0.09 0.11 0.12 11 6 -0.10 0.17 -0.16 0.11 0.02 0.09 0.10 -0.02 -0.02 12 1 -0.04 0.44 -0.24 0.01 -0.21 0.20 0.11 -0.07 -0.03 13 6 -0.02 -0.24 0.05 -0.11 -0.11 -0.05 -0.08 -0.02 0.02 14 1 -0.17 -0.34 -0.15 -0.32 -0.22 -0.22 -0.11 -0.07 -0.12 15 1 0.12 -0.43 0.14 0.06 -0.33 0.07 -0.09 -0.11 0.14 16 1 -0.29 0.05 -0.34 0.32 0.10 0.21 0.21 -0.04 -0.08 17 16 0.03 0.01 -0.02 0.02 0.00 0.01 0.01 0.00 -0.01 18 8 -0.09 -0.02 0.07 -0.02 -0.01 -0.03 0.01 0.01 0.01 19 8 -0.03 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 448.0902 490.1235 558.0325 Red. masses -- 2.8212 4.8940 6.7868 Frc consts -- 0.3337 0.6927 1.2452 IR Inten -- 6.1071 0.6721 1.6898 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.11 0.18 0.05 -0.24 -0.08 -0.14 2 6 0.02 -0.01 -0.06 0.13 0.16 0.02 -0.11 0.30 -0.15 3 6 -0.12 0.03 0.21 0.16 0.04 0.11 0.14 0.07 0.05 4 6 0.09 -0.05 -0.12 -0.17 0.04 -0.10 0.02 -0.34 0.11 5 6 -0.07 0.04 0.07 -0.16 0.05 -0.14 -0.22 -0.12 -0.12 6 1 0.13 -0.04 -0.23 0.16 0.07 0.18 -0.10 -0.23 0.00 7 1 0.19 -0.09 -0.37 0.05 0.11 -0.03 -0.13 0.30 -0.09 8 1 0.36 -0.14 -0.46 -0.10 0.08 -0.02 0.01 -0.31 0.13 9 1 -0.09 0.07 0.10 -0.16 -0.12 -0.15 -0.17 0.14 -0.13 10 6 -0.11 0.01 0.19 -0.15 -0.10 -0.08 0.15 0.04 0.07 11 6 -0.03 -0.02 -0.02 -0.07 -0.21 0.00 0.12 0.10 0.07 12 1 -0.08 0.11 0.02 -0.14 -0.40 0.09 0.13 0.12 0.07 13 6 0.06 0.03 -0.07 0.13 -0.12 0.13 0.14 0.03 0.10 14 1 0.17 0.00 -0.23 -0.02 -0.21 -0.01 0.11 0.03 0.13 15 1 0.04 0.01 -0.02 0.27 -0.30 0.23 0.14 0.03 0.10 16 1 0.07 -0.16 -0.26 0.12 -0.15 0.09 0.07 0.11 0.10 17 16 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 18 8 0.06 0.01 -0.03 0.03 0.01 -0.01 0.00 0.00 -0.01 19 8 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 16 17 18 A A A Frequencies -- 702.9553 711.1303 747.9461 Red. masses -- 1.1935 2.2595 1.1281 Frc consts -- 0.3475 0.6732 0.3718 IR Inten -- 23.6362 0.2174 5.8954 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.04 0.01 0.05 0.00 0.00 0.01 2 6 0.01 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.00 0.01 3 6 -0.02 0.01 0.04 -0.12 0.04 0.20 0.03 -0.01 -0.05 4 6 0.01 0.00 0.01 -0.02 0.01 0.03 -0.01 0.01 0.01 5 6 0.03 -0.01 -0.02 0.02 -0.01 -0.04 -0.01 0.00 0.01 6 1 -0.10 0.04 0.13 0.04 -0.02 -0.08 0.06 -0.03 -0.09 7 1 -0.01 0.00 0.00 0.32 -0.15 -0.53 0.05 -0.02 -0.07 8 1 -0.17 0.08 0.27 -0.13 0.06 0.21 0.06 -0.03 -0.11 9 1 -0.05 0.04 0.10 0.12 -0.04 -0.18 0.06 -0.03 -0.10 10 6 0.03 -0.02 -0.05 0.12 -0.05 -0.17 -0.03 0.02 0.04 11 6 -0.04 0.04 0.05 0.00 0.02 0.00 0.00 0.00 0.01 12 1 -0.46 0.23 0.45 0.09 -0.11 -0.08 -0.12 0.07 0.12 13 6 0.00 0.01 0.00 0.02 -0.01 -0.06 0.01 -0.05 -0.03 14 1 0.06 -0.02 -0.11 -0.10 0.02 0.10 -0.35 0.08 0.59 15 1 -0.03 -0.01 0.06 0.28 -0.02 -0.30 0.35 0.04 -0.49 16 1 0.36 -0.21 -0.41 -0.17 0.17 0.29 0.15 -0.09 -0.18 17 16 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 18 8 0.02 0.00 -0.03 -0.01 -0.01 0.01 0.01 0.01 -0.01 19 8 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 0.01 19 20 21 A A A Frequencies -- 812.6084 821.9296 853.9805 Red. masses -- 1.2638 5.8122 2.9226 Frc consts -- 0.4917 2.3135 1.2558 IR Inten -- 41.4466 3.1851 32.8457 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.04 -0.22 -0.26 -0.08 0.03 0.03 0.01 2 6 -0.03 0.01 0.05 -0.10 0.17 -0.12 0.05 0.16 0.00 3 6 0.03 -0.01 -0.05 0.10 0.05 0.06 -0.06 0.10 -0.07 4 6 -0.04 0.02 0.05 0.02 0.23 -0.06 0.10 -0.08 0.08 5 6 -0.03 0.01 0.05 0.28 -0.04 0.20 0.06 -0.01 0.03 6 1 0.27 -0.12 -0.43 -0.28 -0.16 -0.11 0.10 -0.05 0.08 7 1 0.13 -0.05 -0.20 0.01 0.23 0.01 0.17 0.18 0.00 8 1 0.17 -0.07 -0.26 -0.10 0.16 -0.13 0.15 -0.03 0.18 9 1 0.33 -0.13 -0.48 0.26 0.07 0.19 0.06 0.13 0.06 10 6 0.02 -0.01 -0.05 -0.10 -0.03 -0.05 -0.01 -0.14 0.01 11 6 -0.01 0.02 0.01 -0.11 -0.11 -0.05 -0.07 -0.13 0.01 12 1 -0.16 0.05 0.15 -0.13 -0.29 -0.03 -0.12 0.15 0.03 13 6 0.00 0.00 0.03 0.14 0.00 0.09 -0.10 0.07 -0.07 14 1 0.11 -0.02 -0.13 0.04 -0.05 0.02 -0.55 -0.02 0.03 15 1 -0.20 0.00 0.24 0.30 -0.15 0.12 -0.11 -0.12 0.17 16 1 0.09 -0.02 -0.06 -0.02 -0.05 0.05 -0.52 -0.14 0.02 17 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.03 0.01 18 8 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 0.13 -0.02 19 8 0.00 -0.02 -0.01 0.00 0.01 0.00 -0.01 -0.08 -0.05 22 23 24 A A A Frequencies -- 894.0333 898.2394 948.7335 Red. masses -- 2.9017 1.9631 1.5130 Frc consts -- 1.3665 0.9332 0.8024 IR Inten -- 60.1311 43.2174 4.0271 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.02 0.03 -0.02 -0.07 -0.04 -0.02 0.02 2 6 -0.07 -0.05 0.08 0.04 -0.08 -0.08 -0.01 -0.08 -0.02 3 6 0.03 -0.04 -0.01 -0.04 0.01 0.09 0.02 0.02 0.00 4 6 -0.02 0.05 -0.11 -0.06 0.03 0.05 -0.03 0.04 -0.08 5 6 0.02 -0.02 -0.07 -0.05 0.02 0.05 -0.05 0.02 0.00 6 1 0.02 -0.02 -0.17 -0.26 0.12 0.30 0.03 -0.02 -0.17 7 1 0.19 -0.19 -0.42 -0.35 0.06 0.46 -0.10 -0.04 0.11 8 1 -0.31 0.11 0.19 0.23 -0.10 -0.41 -0.16 0.09 0.12 9 1 -0.26 0.00 0.33 0.15 -0.08 -0.25 0.04 -0.12 -0.15 10 6 -0.04 0.06 0.05 0.03 0.00 -0.05 0.02 -0.01 0.00 11 6 0.05 0.06 0.00 0.01 0.05 -0.01 0.07 -0.04 0.09 12 1 0.01 0.10 0.04 -0.10 0.00 0.10 0.22 0.48 -0.12 13 6 0.07 -0.05 0.05 0.04 0.00 0.01 0.04 0.09 0.02 14 1 0.03 0.02 0.30 -0.09 -0.01 0.10 -0.28 -0.07 -0.16 15 1 -0.20 0.02 0.25 0.10 -0.07 0.03 0.35 -0.27 0.13 16 1 -0.08 0.16 0.16 -0.01 0.13 0.15 -0.32 -0.21 -0.22 17 16 0.04 -0.04 0.03 0.02 -0.03 0.02 0.00 0.00 0.00 18 8 -0.01 0.21 -0.02 -0.01 0.12 -0.02 0.00 -0.01 0.00 19 8 -0.02 -0.13 -0.09 -0.01 -0.07 -0.05 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 958.9906 962.0461 985.2759 Red. masses -- 1.5530 1.5214 1.6856 Frc consts -- 0.8415 0.8296 0.9641 IR Inten -- 3.9152 2.9358 2.9961 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 -0.04 0.04 0.05 0.08 -0.03 -0.13 2 6 0.05 0.09 -0.06 0.03 -0.05 -0.06 -0.06 0.01 0.09 3 6 -0.03 -0.01 0.04 0.00 0.00 0.00 0.01 0.00 -0.02 4 6 0.00 0.03 -0.08 0.10 -0.07 -0.06 0.05 -0.02 -0.06 5 6 -0.02 -0.01 0.06 -0.03 0.02 0.05 -0.07 0.03 0.11 6 1 0.13 -0.11 0.03 0.17 -0.03 -0.33 -0.36 0.16 0.51 7 1 -0.06 0.16 0.22 -0.22 0.03 0.27 0.21 -0.10 -0.34 8 1 -0.23 0.09 0.17 -0.25 0.10 0.49 -0.16 0.07 0.25 9 1 0.14 -0.19 -0.22 0.19 0.03 -0.25 0.27 -0.09 -0.41 10 6 0.02 0.00 0.00 -0.04 0.02 0.03 -0.01 0.01 0.02 11 6 0.03 -0.03 0.05 -0.04 0.03 -0.07 -0.01 0.00 -0.01 12 1 0.14 0.24 -0.09 -0.10 -0.36 0.03 0.00 -0.05 -0.01 13 6 -0.03 -0.12 -0.02 0.00 0.02 0.01 0.01 0.01 0.00 14 1 0.39 0.10 0.21 -0.10 -0.02 -0.04 -0.07 -0.01 0.02 15 1 -0.37 0.34 -0.22 0.13 -0.08 0.00 -0.01 -0.04 0.08 16 1 -0.19 -0.11 -0.11 0.22 0.16 0.17 0.03 0.01 0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 18 8 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 19 8 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1037.4914 1054.7875 1106.1959 Red. masses -- 1.3556 1.2912 1.7957 Frc consts -- 0.8597 0.8464 1.2946 IR Inten -- 112.1796 6.1894 5.2036 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.16 -0.02 2 6 0.01 -0.02 -0.01 0.00 0.00 0.00 -0.03 0.05 -0.03 3 6 -0.03 0.01 0.04 0.00 0.00 0.01 -0.01 -0.04 0.00 4 6 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.06 0.01 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.10 -0.11 0.09 6 1 0.00 0.01 -0.04 0.00 0.00 0.00 -0.07 0.27 -0.12 7 1 -0.07 0.00 0.07 0.00 0.00 -0.01 -0.50 -0.15 -0.30 8 1 -0.02 0.01 0.00 0.04 -0.02 -0.02 -0.46 -0.25 -0.25 9 1 -0.01 -0.01 0.01 0.01 0.04 0.01 0.03 -0.32 0.11 10 6 0.00 0.00 0.00 0.02 -0.01 -0.04 -0.02 0.02 -0.02 11 6 0.00 0.02 0.00 -0.09 0.03 0.08 0.01 -0.01 0.01 12 1 -0.02 0.01 0.03 0.50 -0.29 -0.47 0.02 0.05 0.00 13 6 0.09 -0.01 -0.08 0.01 0.01 -0.02 0.00 0.02 0.00 14 1 -0.39 0.06 0.52 -0.08 0.00 0.05 -0.05 -0.02 -0.04 15 1 -0.46 -0.05 0.56 -0.05 -0.01 0.08 0.05 -0.03 0.00 16 1 -0.01 0.03 0.03 0.43 -0.23 -0.41 -0.05 -0.02 -0.02 17 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 18 8 0.02 -0.07 0.00 -0.02 0.04 0.01 0.00 0.00 0.00 19 8 0.01 0.04 0.03 -0.01 -0.04 -0.03 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1167.2153 1185.6857 1194.5066 Red. masses -- 1.3589 13.4875 1.0618 Frc consts -- 1.0908 11.1717 0.8926 IR Inten -- 6.2776 185.4073 2.8546 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.06 0.02 0.01 -0.01 0.00 0.02 0.00 0.01 3 6 0.02 0.08 0.00 0.01 0.01 0.01 -0.01 -0.04 0.00 4 6 0.01 -0.07 0.03 0.00 -0.03 0.01 0.01 0.01 0.00 5 6 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 6 1 -0.31 0.38 -0.31 -0.06 0.08 -0.05 0.34 -0.41 0.34 7 1 0.28 0.06 0.16 0.05 0.03 0.07 -0.24 -0.12 -0.12 8 1 -0.27 -0.17 -0.14 -0.22 -0.11 -0.12 -0.25 -0.09 -0.15 9 1 0.13 0.54 -0.06 0.07 0.31 -0.04 0.14 0.62 -0.08 10 6 -0.05 0.05 -0.06 0.00 0.05 0.00 -0.02 0.03 -0.02 11 6 0.00 -0.04 0.02 0.04 -0.07 -0.04 0.01 0.00 0.01 12 1 0.02 0.05 -0.02 -0.21 0.15 0.18 0.01 0.04 0.00 13 6 0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 14 1 0.18 0.03 0.09 -0.01 0.03 0.13 -0.02 -0.01 -0.01 15 1 -0.05 0.04 -0.02 0.01 0.01 -0.04 0.03 -0.03 0.02 16 1 -0.16 -0.09 -0.07 -0.16 0.01 0.11 -0.03 -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 8 0.00 0.01 0.00 0.06 -0.34 0.05 0.00 0.00 0.00 19 8 0.00 0.02 0.01 -0.10 -0.45 -0.35 0.00 0.01 0.01 34 35 36 A A A Frequencies -- 1272.7787 1307.3213 1322.7505 Red. masses -- 1.3230 1.1620 1.1884 Frc consts -- 1.2627 1.1701 1.2250 IR Inten -- 1.4715 20.4226 25.6413 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.01 0.01 -0.04 0.01 0.01 0.02 0.00 2 6 0.01 -0.03 0.01 0.03 0.03 0.01 0.01 0.04 0.00 3 6 0.04 0.10 0.00 0.04 -0.02 0.03 -0.03 -0.06 -0.01 4 6 0.00 -0.03 0.01 -0.04 0.02 -0.03 -0.03 -0.01 -0.02 5 6 0.01 -0.02 0.01 -0.01 -0.01 -0.01 0.01 -0.05 0.02 6 1 -0.05 0.04 -0.04 -0.14 0.15 -0.13 -0.05 0.10 -0.06 7 1 -0.57 -0.27 -0.30 -0.07 -0.03 -0.04 0.08 0.06 0.04 8 1 0.54 0.19 0.31 -0.08 0.00 -0.05 0.20 0.07 0.11 9 1 0.03 0.08 0.00 0.03 0.19 -0.03 0.07 0.20 -0.01 10 6 -0.06 0.05 -0.06 0.03 -0.04 0.03 -0.04 -0.03 -0.02 11 6 0.01 -0.03 0.02 0.00 0.00 -0.01 -0.02 -0.02 0.00 12 1 0.01 0.08 -0.01 0.03 0.14 -0.03 0.12 0.58 -0.16 13 6 0.01 -0.03 0.01 0.02 0.00 0.01 -0.02 0.01 -0.01 14 1 0.07 0.00 0.02 -0.52 -0.24 -0.34 0.14 0.08 0.10 15 1 -0.09 0.11 -0.05 -0.30 0.44 -0.26 0.13 -0.20 0.10 16 1 -0.10 -0.05 -0.03 0.18 0.08 0.12 0.47 0.22 0.32 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1359.2610 1382.5721 1446.7213 Red. masses -- 1.8928 1.9372 6.5327 Frc consts -- 2.0604 2.1817 8.0559 IR Inten -- 5.7139 11.0044 22.7836 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 -0.04 -0.01 0.13 -0.04 0.00 0.18 -0.05 2 6 -0.08 -0.10 -0.02 -0.05 -0.02 -0.03 -0.17 -0.18 -0.06 3 6 0.04 0.09 0.01 -0.04 -0.09 0.01 0.11 0.36 -0.02 4 6 0.09 -0.04 0.07 -0.05 -0.03 -0.03 -0.20 0.03 -0.15 5 6 0.03 0.07 0.00 0.04 -0.13 0.06 0.06 -0.16 0.08 6 1 0.25 -0.31 0.25 0.13 -0.06 0.10 0.26 -0.20 0.23 7 1 0.20 0.04 0.12 0.42 0.20 0.22 0.05 -0.02 0.04 8 1 -0.13 -0.11 -0.05 0.46 0.17 0.25 0.01 0.05 0.00 9 1 -0.08 -0.42 0.06 0.09 0.17 0.01 0.15 0.39 -0.01 10 6 -0.08 0.04 -0.07 -0.06 0.06 -0.05 0.23 -0.24 0.22 11 6 -0.04 -0.07 0.00 0.06 0.06 0.02 -0.05 0.00 -0.03 12 1 0.06 0.42 -0.13 0.00 -0.18 0.07 -0.02 -0.11 0.01 13 6 0.06 -0.03 0.04 0.07 0.00 0.05 -0.05 -0.03 -0.03 14 1 -0.14 -0.11 -0.10 -0.23 -0.15 -0.15 0.23 0.12 0.10 15 1 -0.15 0.24 -0.11 -0.04 0.16 -0.09 -0.06 0.04 -0.02 16 1 0.24 0.08 0.20 -0.26 -0.08 -0.18 0.22 0.05 0.11 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1575.1037 1650.0493 1661.7770 Red. masses -- 8.4107 9.6650 9.8384 Frc consts -- 12.2942 15.5041 16.0073 IR Inten -- 116.2527 76.2235 9.7854 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 0.06 0.14 -0.04 0.10 -0.31 0.18 -0.25 2 6 -0.16 0.00 -0.10 -0.06 0.05 -0.06 0.31 -0.07 0.22 3 6 0.34 -0.20 0.24 -0.43 0.04 -0.24 0.08 -0.02 0.04 4 6 -0.14 -0.11 -0.05 -0.04 0.00 -0.02 0.24 0.29 0.08 5 6 0.07 0.08 0.02 -0.04 -0.02 -0.02 -0.21 -0.40 -0.03 6 1 0.08 -0.02 0.05 0.01 0.11 -0.02 -0.18 -0.03 -0.11 7 1 0.21 0.13 0.09 -0.11 0.01 -0.06 0.05 -0.15 0.07 8 1 0.19 0.03 0.11 0.07 0.03 0.03 0.03 0.19 -0.05 9 1 0.07 0.08 0.01 0.00 0.11 -0.04 -0.17 -0.10 -0.09 10 6 0.21 0.38 0.00 0.35 0.30 0.11 0.15 0.17 0.03 11 6 -0.13 -0.25 -0.05 -0.23 -0.27 -0.06 -0.14 -0.16 -0.04 12 1 -0.21 0.06 0.01 -0.18 0.04 -0.10 -0.11 0.02 -0.07 13 6 -0.21 0.10 -0.21 0.32 -0.07 0.20 -0.08 0.01 -0.05 14 1 -0.13 0.13 0.02 -0.01 -0.19 0.00 0.00 0.04 0.00 15 1 -0.16 -0.15 0.15 0.15 0.15 0.03 -0.05 -0.04 -0.02 16 1 -0.08 -0.16 0.05 0.07 -0.14 0.12 0.01 -0.08 0.06 17 16 0.00 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 18 8 -0.04 0.06 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1735.5306 2708.0589 2717.0925 Red. masses -- 9.6085 1.0961 1.0949 Frc consts -- 17.0518 4.7360 4.7625 IR Inten -- 37.1998 39.7836 50.7990 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 -0.07 0.24 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 0.01 -0.24 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.09 0.03 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.32 0.29 0.13 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.27 -0.32 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.02 0.26 -0.08 0.00 0.00 0.00 0.01 0.02 0.00 7 1 0.04 0.18 -0.03 0.00 0.01 0.00 0.01 -0.06 0.02 8 1 -0.10 0.13 -0.10 -0.01 0.05 -0.02 0.00 -0.01 0.00 9 1 -0.08 0.22 -0.12 0.01 0.00 0.01 0.00 0.00 0.00 10 6 -0.09 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.01 0.02 0.00 -0.05 0.04 -0.07 0.00 0.00 0.00 12 1 0.01 0.01 -0.02 0.56 0.06 0.56 0.01 0.00 0.01 13 6 -0.02 0.01 -0.02 0.00 0.00 0.00 -0.02 -0.08 -0.02 14 1 0.00 0.02 0.00 0.00 -0.01 0.00 -0.16 0.53 -0.20 15 1 -0.01 0.01 0.01 0.00 -0.01 0.00 0.44 0.52 0.42 16 1 -0.01 0.02 -0.01 0.01 -0.53 0.29 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2744.2734 2747.3607 2756.1457 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7484 4.7575 4.7992 IR Inten -- 59.8214 53.2321 80.6119 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.01 -0.03 -0.03 -0.01 -0.02 -0.03 0.00 2 6 0.01 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.05 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.04 0.01 0.01 -0.05 0.02 0.00 -0.01 0.00 5 6 -0.02 0.00 -0.02 -0.01 -0.01 0.00 0.03 0.00 0.02 6 1 -0.37 -0.41 -0.13 0.38 0.43 0.13 0.25 0.28 0.09 7 1 -0.08 0.37 -0.15 0.07 -0.32 0.13 -0.15 0.69 -0.28 8 1 -0.09 0.55 -0.22 -0.11 0.65 -0.26 -0.02 0.13 -0.05 9 1 0.30 -0.04 0.21 0.12 -0.02 0.08 -0.38 0.05 -0.27 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 -0.03 0.00 -0.03 -0.04 0.00 -0.04 -0.04 0.00 -0.04 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 14 1 -0.01 0.03 -0.01 0.00 0.00 0.00 0.02 -0.08 0.02 15 1 0.02 0.02 0.02 -0.02 -0.02 -0.02 0.06 0.08 0.06 16 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2761.7715 2765.5187 2775.9055 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7549 4.8366 4.7822 IR Inten -- 212.2098 203.1411 125.4662 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 2 6 0.00 -0.01 0.01 0.01 -0.02 0.01 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 -0.01 0.02 -0.01 0.00 0.01 0.00 5 6 -0.02 0.00 -0.01 -0.05 0.00 -0.03 -0.01 0.00 -0.01 6 1 0.14 0.16 0.05 0.21 0.23 0.07 0.08 0.09 0.03 7 1 -0.04 0.17 -0.07 -0.05 0.22 -0.09 -0.03 0.15 -0.06 8 1 0.01 -0.07 0.03 0.05 -0.29 0.12 0.01 -0.08 0.03 9 1 0.22 -0.03 0.16 0.59 -0.08 0.41 0.10 -0.01 0.07 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.03 -0.05 0.00 0.01 0.02 0.00 0.01 0.01 0.00 12 1 0.38 0.01 0.40 -0.15 0.00 -0.15 -0.09 0.00 -0.10 13 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.04 -0.02 0.04 14 1 -0.02 0.08 -0.03 0.05 -0.21 0.07 -0.17 0.70 -0.23 15 1 -0.03 -0.04 -0.03 0.10 0.13 0.09 -0.29 -0.39 -0.27 16 1 -0.04 0.61 -0.36 0.02 -0.24 0.14 0.01 -0.15 0.09 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.756932225.774382619.67774 X 0.99948 0.01443 0.02897 Y -0.01346 0.99936 -0.03328 Z -0.02943 0.03287 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03891 0.03306 Rotational constants (GHZ): 1.65762 0.81084 0.68892 1 imaginary frequencies ignored. Zero-point vibrational energy 346561.1 (Joules/Mol) 82.83010 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.34 121.11 165.75 254.48 322.45 (Kelvin) 349.25 424.74 438.59 501.84 604.74 625.52 644.70 705.18 802.88 1011.39 1023.16 1076.13 1169.16 1182.57 1228.69 1286.31 1292.36 1365.01 1379.77 1384.17 1417.59 1492.72 1517.60 1591.57 1679.36 1705.94 1718.63 1831.24 1880.94 1903.14 1955.67 1989.21 2081.51 2266.22 2374.05 2390.92 2497.04 3896.29 3909.29 3948.39 3952.83 3965.47 3973.57 3978.96 3993.90 Zero-point correction= 0.131998 (Hartree/Particle) Thermal correction to Energy= 0.142191 Thermal correction to Enthalpy= 0.143136 Thermal correction to Gibbs Free Energy= 0.095970 Sum of electronic and zero-point Energies= 0.126590 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137727 Sum of electronic and thermal Free Energies= 0.090562 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.226 38.186 99.268 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.225 27.773 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.791 Vibration 3 0.608 1.937 3.179 Vibration 4 0.628 1.871 2.361 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 1.390 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.394 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 0.719129D-44 -44.143193 -101.643459 Total V=0 0.372920D+17 16.571616 38.157555 Vib (Bot) 0.931357D-58 -58.030884 -133.621048 Vib (Bot) 1 0.325162D+01 0.512099 1.179152 Vib (Bot) 2 0.244492D+01 0.388265 0.894013 Vib (Bot) 3 0.177585D+01 0.249407 0.574281 Vib (Bot) 4 0.113677D+01 0.055674 0.128195 Vib (Bot) 5 0.881057D+00 -0.054996 -0.126633 Vib (Bot) 6 0.806773D+00 -0.093249 -0.214713 Vib (Bot) 7 0.645931D+00 -0.189814 -0.437062 Vib (Bot) 8 0.622158D+00 -0.206099 -0.474561 Vib (Bot) 9 0.529372D+00 -0.276239 -0.636064 Vib (Bot) 10 0.417658D+00 -0.379180 -0.873093 Vib (Bot) 11 0.399280D+00 -0.398722 -0.918091 Vib (Bot) 12 0.383300D+00 -0.416462 -0.958938 Vib (Bot) 13 0.338258D+00 -0.470752 -1.083947 Vib (Bot) 14 0.279052D+00 -0.554315 -1.276357 Vib (V=0) 0.482976D+03 2.683925 6.179966 Vib (V=0) 1 0.378983D+01 0.578620 1.332322 Vib (V=0) 2 0.299552D+01 0.476473 1.097119 Vib (V=0) 3 0.234490D+01 0.370124 0.852243 Vib (V=0) 4 0.174188D+01 0.241017 0.554963 Vib (V=0) 5 0.151305D+01 0.179852 0.414125 Vib (V=0) 6 0.144915D+01 0.161113 0.370976 Vib (V=0) 7 0.131684D+01 0.119533 0.275235 Vib (V=0) 8 0.129817D+01 0.113333 0.260958 Vib (V=0) 9 0.122817D+01 0.089259 0.205527 Vib (V=0) 10 0.115149D+01 0.061260 0.141056 Vib (V=0) 11 0.113986D+01 0.056853 0.130908 Vib (V=0) 12 0.113001D+01 0.053084 0.122231 Vib (V=0) 13 0.110367D+01 0.042840 0.098642 Vib (V=0) 14 0.107260D+01 0.030438 0.070085 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.901937D+06 5.955176 13.712300 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005381 0.000006018 -0.000004528 2 6 0.000007368 0.000004576 0.000005742 3 6 -0.000026927 0.000009547 -0.000014621 4 6 0.000006810 0.000002846 0.000006257 5 6 -0.000001814 -0.000009071 0.000001434 6 1 0.000000222 0.000000043 -0.000000195 7 1 0.000000167 -0.000000096 -0.000000276 8 1 0.000000016 -0.000000059 0.000000015 9 1 0.000000085 -0.000000064 -0.000000204 10 6 -0.000016554 -0.000024980 -0.000001816 11 6 0.000036268 0.000002668 -0.000014557 12 1 -0.000001677 0.000000690 0.000003443 13 6 0.000024384 -0.000003548 -0.000000127 14 1 -0.000002848 -0.000002975 0.000004299 15 1 -0.000002933 0.000002846 0.000005417 16 1 -0.000001070 0.000001467 0.000000732 17 16 0.000006929 -0.000017469 0.000002316 18 8 -0.000022469 0.000031599 0.000010450 19 8 -0.000000575 -0.000004039 -0.000003781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036268 RMS 0.000010720 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 0.000022342 RMS 0.000005475 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 --- -0.03920 0.00558 0.00703 0.00854 0.01075 Eigenvalues --- 0.01451 0.01751 0.01965 0.02274 0.02312 Eigenvalues --- 0.02665 0.02764 0.02889 0.03060 0.03300 Eigenvalues --- 0.03446 0.06442 0.07431 0.08136 0.08682 Eigenvalues --- 0.09756 0.10323 0.10871 0.10939 0.11147 Eigenvalues --- 0.11329 0.13959 0.14789 0.14970 0.16478 Eigenvalues --- 0.19694 0.24032 0.26154 0.26251 0.26430 Eigenvalues --- 0.26931 0.27281 0.27437 0.28033 0.28425 Eigenvalues --- 0.31190 0.40348 0.41845 0.44154 0.46906 Eigenvalues --- 0.49352 0.60809 0.64171 0.67701 0.70873 Eigenvalues --- 0.90063 Eigenvectors required to have negative eigenvalues: R15 D20 D29 D32 D18 1 -0.70904 0.30516 -0.29613 -0.25696 0.23895 R16 R19 A27 R7 D17 1 -0.17501 0.14850 -0.13237 0.12598 -0.11695 Angle between quadratic step and forces= 110.25 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013231 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55874 0.00000 0.00000 -0.00001 -0.00001 2.55873 R2 2.73752 -0.00001 0.00000 0.00001 0.00001 2.73753 R3 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R4 2.76009 -0.00001 0.00000 0.00002 0.00002 2.76011 R5 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R6 2.75959 -0.00001 0.00000 0.00004 0.00004 2.75963 R7 2.59707 0.00002 0.00000 -0.00006 -0.00006 2.59701 R8 2.55790 0.00000 0.00000 -0.00001 -0.00001 2.55789 R9 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R10 2.75834 -0.00001 0.00000 0.00001 0.00001 2.75835 R11 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R12 2.58601 0.00002 0.00000 -0.00003 -0.00003 2.58598 R13 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R14 2.04711 0.00000 0.00000 -0.00001 -0.00001 2.04710 R15 3.97372 -0.00002 0.00000 0.00041 0.00041 3.97413 R16 4.08146 0.00000 0.00000 0.00007 0.00007 4.08153 R17 2.04602 0.00000 0.00000 -0.00001 -0.00001 2.04602 R18 2.04795 0.00000 0.00000 -0.00001 -0.00001 2.04794 R19 2.74361 0.00002 0.00000 -0.00006 -0.00006 2.74355 R20 2.69454 0.00001 0.00000 -0.00004 -0.00004 2.69451 A1 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A2 2.12096 0.00000 0.00000 0.00001 0.00001 2.12096 A3 2.05360 0.00000 0.00000 0.00000 0.00000 2.05359 A4 2.12232 0.00000 0.00000 0.00001 0.00001 2.12233 A5 2.11814 0.00000 0.00000 0.00000 0.00000 2.11815 A6 2.04272 0.00000 0.00000 -0.00001 -0.00001 2.04271 A7 2.05206 0.00000 0.00000 -0.00001 -0.00001 2.05205 A8 2.10225 0.00000 0.00000 0.00000 0.00000 2.10224 A9 2.12205 0.00000 0.00000 0.00002 0.00002 2.12208 A10 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A11 2.12376 0.00000 0.00000 0.00001 0.00001 2.12377 A12 2.04142 0.00000 0.00000 -0.00001 -0.00001 2.04141 A13 2.09827 0.00000 0.00000 0.00001 0.00001 2.09827 A14 2.05758 0.00000 0.00000 -0.00001 -0.00001 2.05757 A15 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A16 2.06088 0.00000 0.00000 -0.00001 -0.00001 2.06087 A17 2.11242 0.00000 0.00000 0.00002 0.00002 2.11244 A18 2.10317 0.00000 0.00000 0.00000 0.00000 2.10318 A19 2.16416 0.00000 0.00000 0.00000 0.00000 2.16416 A20 2.13291 0.00000 0.00000 0.00002 0.00002 2.13293 A21 1.70429 0.00001 0.00000 -0.00001 -0.00001 1.70428 A22 1.97860 0.00000 0.00000 -0.00001 -0.00001 1.97860 A23 1.74811 -0.00001 0.00000 0.00007 0.00007 1.74819 A24 2.11782 0.00000 0.00000 0.00004 0.00004 2.11786 A25 2.14316 0.00000 0.00000 0.00003 0.00003 2.14319 A26 1.96296 0.00000 0.00000 0.00004 0.00004 1.96300 A27 2.27703 0.00000 0.00000 0.00012 0.00012 2.27715 A28 2.11815 0.00001 0.00000 0.00002 0.00002 2.11817 A29 1.98692 0.00000 0.00000 0.00005 0.00005 1.98698 D1 0.01472 0.00000 0.00000 0.00000 0.00000 0.01472 D2 -3.12839 0.00000 0.00000 -0.00001 -0.00001 -3.12840 D3 -3.13226 0.00000 0.00000 -0.00001 -0.00001 -3.13227 D4 0.00780 0.00000 0.00000 -0.00001 -0.00001 0.00780 D5 -0.00156 0.00000 0.00000 0.00001 0.00001 -0.00155 D6 3.13265 0.00000 0.00000 0.00001 0.00001 3.13267 D7 -3.13795 0.00000 0.00000 0.00001 0.00001 -3.13795 D8 -0.00375 0.00000 0.00000 0.00001 0.00001 -0.00373 D9 -0.00303 0.00000 0.00000 -0.00003 -0.00003 -0.00306 D10 -3.02132 0.00000 0.00000 -0.00013 -0.00013 -3.02145 D11 3.14002 0.00000 0.00000 -0.00002 -0.00002 3.14000 D12 0.12173 0.00000 0.00000 -0.00013 -0.00013 0.12161 D13 -0.02046 0.00000 0.00000 0.00005 0.00005 -0.02041 D14 -3.03840 0.00000 0.00000 -0.00004 -0.00004 -3.03844 D15 2.99634 0.00000 0.00000 0.00016 0.00016 2.99649 D16 -0.02160 0.00000 0.00000 0.00006 0.00006 -0.02154 D17 -0.04720 0.00000 0.00000 0.00005 0.00005 -0.04716 D18 -2.79832 0.00001 0.00000 -0.00030 -0.00030 -2.79862 D19 -3.06046 -0.00001 0.00000 -0.00006 -0.00006 -3.06052 D20 0.47160 0.00000 0.00000 -0.00041 -0.00041 0.47120 D21 3.12941 0.00000 0.00000 0.00001 0.00001 3.12942 D22 -0.00450 0.00000 0.00000 0.00000 0.00000 -0.00449 D23 -0.02338 0.00000 0.00000 0.00002 0.00002 -0.02336 D24 3.12590 0.00000 0.00000 0.00002 0.00002 3.12592 D25 0.03418 0.00000 0.00000 -0.00005 -0.00005 0.03413 D26 3.05280 0.00000 0.00000 0.00004 0.00004 3.05284 D27 -3.11814 0.00000 0.00000 -0.00004 -0.00004 -3.11818 D28 -0.09952 0.00000 0.00000 0.00005 0.00005 -0.09946 D29 -0.37617 0.00000 0.00000 0.00027 0.00027 -0.37590 D30 2.90570 0.00000 0.00000 0.00018 0.00018 2.90588 D31 1.03553 0.00001 0.00000 0.00009 0.00009 1.03562 D32 2.89206 -0.00001 0.00000 0.00017 0.00017 2.89224 D33 -0.10925 0.00000 0.00000 0.00008 0.00008 -0.10917 D34 -1.97942 0.00001 0.00000 -0.00001 -0.00001 -1.97943 D35 -0.69734 0.00000 0.00000 0.00006 0.00006 -0.69728 D36 -2.87512 0.00000 0.00000 0.00002 0.00002 -2.87509 D37 1.78157 0.00000 0.00000 -0.00002 -0.00002 1.78155 D38 2.34455 0.00000 0.00000 -0.00003 -0.00003 2.34451 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000488 0.001800 YES RMS Displacement 0.000132 0.001200 YES Predicted change in Energy= 7.400503D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.354 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4606 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0896 -DE/DX = 0.0 ! ! R6 R(3,10) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,13) 1.3743 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3536 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0904 -DE/DX = 0.0 ! ! R10 R(4,10) 1.4596 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0878 -DE/DX = 0.0 ! ! R12 R(10,11) 1.3685 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0845 -DE/DX = 0.0 ! ! R14 R(11,16) 1.0833 -DE/DX = 0.0 ! ! R15 R(11,18) 2.1028 -DE/DX = 0.0 ! ! R16 R(12,18) 2.1598 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0827 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0837 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4519 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,5) 120.8151 -DE/DX = 0.0 ! ! A2 A(2,1,6) 121.5218 -DE/DX = 0.0 ! ! A3 A(5,1,6) 117.6624 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.5999 -DE/DX = 0.0 ! ! A5 A(1,2,7) 121.3607 -DE/DX = 0.0 ! ! A6 A(3,2,7) 117.0393 -DE/DX = 0.0 ! ! A7 A(2,3,10) 117.5742 -DE/DX = 0.0 ! ! A8 A(2,3,13) 120.45 -DE/DX = 0.0 ! ! A9 A(10,3,13) 121.5848 -DE/DX = 0.0 ! ! A10 A(5,4,8) 121.3499 -DE/DX = 0.0 ! ! A11 A(5,4,10) 121.6826 -DE/DX = 0.0 ! ! A12 A(8,4,10) 116.9646 -DE/DX = 0.0 ! ! A13 A(1,5,4) 120.2218 -DE/DX = 0.0 ! ! A14 A(1,5,9) 117.8904 -DE/DX = 0.0 ! ! A15 A(4,5,9) 121.8864 -DE/DX = 0.0 ! ! A16 A(3,10,4) 118.0796 -DE/DX = 0.0 ! ! A17 A(3,10,11) 121.0328 -DE/DX = 0.0 ! ! A18 A(4,10,11) 120.503 -DE/DX = 0.0 ! ! A19 A(10,11,12) 123.9971 -DE/DX = 0.0 ! ! A20 A(10,11,16) 122.2065 -DE/DX = 0.0 ! ! A21 A(10,11,18) 97.6484 -DE/DX = 0.0 ! ! A22 A(12,11,16) 113.3655 -DE/DX = 0.0 ! ! A23 A(16,11,18) 100.1596 -DE/DX = 0.0 ! ! A24 A(3,13,14) 121.3422 -DE/DX = 0.0 ! ! A25 A(3,13,15) 122.7941 -DE/DX = 0.0 ! ! A26 A(14,13,15) 112.4695 -DE/DX = 0.0 ! ! A27 A(18,17,19) 130.4644 -DE/DX = 0.0 ! ! A28 A(11,18,17) 121.361 -DE/DX = 0.0 ! ! A29 A(12,18,17) 113.8423 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.8437 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) -179.2437 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) -179.4655 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) 0.4471 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) -0.0891 -DE/DX = 0.0 ! ! D6 D(2,1,5,9) 179.4878 -DE/DX = 0.0 ! ! D7 D(6,1,5,4) -179.7916 -DE/DX = 0.0 ! ! D8 D(6,1,5,9) -0.2146 -DE/DX = 0.0 ! ! D9 D(1,2,3,10) -0.1739 -DE/DX = 0.0 ! ! D10 D(1,2,3,13) -173.1089 -DE/DX = 0.0 ! ! D11 D(7,2,3,10) 179.9099 -DE/DX = 0.0 ! ! D12 D(7,2,3,13) 6.9749 -DE/DX = 0.0 ! ! D13 D(2,3,10,4) -1.1725 -DE/DX = 0.0 ! ! D14 D(2,3,10,11) -174.0877 -DE/DX = 0.0 ! ! D15 D(13,3,10,4) 171.6774 -DE/DX = 0.0 ! ! D16 D(13,3,10,11) -1.2377 -DE/DX = 0.0 ! ! D17 D(2,3,13,14) -2.7045 -DE/DX = 0.0 ! ! D18 D(2,3,13,15) -160.3321 -DE/DX = 0.0 ! ! D19 D(10,3,13,14) -175.3514 -DE/DX = 0.0 ! ! D20 D(10,3,13,15) 27.0209 -DE/DX = 0.0 ! ! D21 D(8,4,5,1) 179.302 -DE/DX = 0.0 ! ! D22 D(8,4,5,9) -0.2577 -DE/DX = 0.0 ! ! D23 D(10,4,5,1) -1.3393 -DE/DX = 0.0 ! ! D24 D(10,4,5,9) 179.1011 -DE/DX = 0.0 ! ! D25 D(5,4,10,3) 1.9583 -DE/DX = 0.0 ! ! D26 D(5,4,10,11) 174.9125 -DE/DX = 0.0 ! ! D27 D(8,4,10,3) -178.6562 -DE/DX = 0.0 ! ! D28 D(8,4,10,11) -5.7019 -DE/DX = 0.0 ! ! D29 D(3,10,11,12) -21.5528 -DE/DX = 0.0 ! ! D30 D(3,10,11,16) 166.4845 -DE/DX = 0.0 ! ! D31 D(3,10,11,18) 59.3315 -DE/DX = 0.0 ! ! D32 D(4,10,11,12) 165.7031 -DE/DX = 0.0 ! ! D33 D(4,10,11,16) -6.2596 -DE/DX = 0.0 ! ! D34 D(4,10,11,18) -113.4126 -DE/DX = 0.0 ! ! D35 D(10,11,18,17) -39.9547 -DE/DX = 0.0 ! ! D36 D(16,11,18,17) -164.732 -DE/DX = 0.0 ! ! D37 D(19,17,18,11) 102.0764 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 14 17:22:53 2016.