Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7044. 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 28-Nov-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\Thermochemis try\EXO-INNER-STARTING.chk Default route: MaxDisk=10GB ---------------------------------- # freq pm6 integral=grid=ultrafine ---------------------------------- 1/10=4,30=1,38=1/1,3; 2/12=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=5,98=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; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.67093 0.14377 0. C -0.53034 1.04642 -1.15743 C -0.90693 0.50581 -2.48911 C -1.39595 -0.88405 -2.53881 C -1.49562 -1.64823 -1.43566 C -1.1214 -1.11952 -0.12946 H -0.38636 0.55141 0.96944 H -1.8531 -2.67558 -1.47638 H -1.21639 -1.78643 0.72642 C -0.0687 2.29645 -0.98344 H 0.22038 2.698 -0.01781 H 0.0611 3.00272 -1.79016 C -0.822 1.22862 -3.61937 H -0.47503 2.25044 -3.65444 H -1.09747 0.83907 -4.59128 H -1.68612 -1.25831 -3.52693 O -3.60449 -0.25092 -4.68216 S -4.43923 0.70729 -4.06757 O -4.72297 2.07773 -4.19973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.670927 0.143770 0.000000 2 6 0 -0.530336 1.046423 -1.157433 3 6 0 -0.906931 0.505814 -2.489106 4 6 0 -1.395951 -0.884053 -2.538813 5 6 0 -1.495619 -1.648232 -1.435661 6 6 0 -1.121405 -1.119522 -0.129461 7 1 0 -0.386358 0.551412 0.969442 8 1 0 -1.853103 -2.675576 -1.476380 9 1 0 -1.216394 -1.786430 0.726416 10 6 0 -0.068696 2.296447 -0.983443 11 1 0 0.220377 2.697998 -0.017808 12 1 0 0.061104 3.002720 -1.790159 13 6 0 -0.822004 1.228616 -3.619375 14 1 0 -0.475029 2.250440 -3.654437 15 1 0 -1.097468 0.839068 -4.591280 16 1 0 -1.686117 -1.258308 -3.526934 17 8 0 -3.604495 -0.250921 -4.682164 18 16 0 -4.439225 0.707286 -4.067573 19 8 0 -4.722971 2.077725 -4.199731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474517 0.000000 3 C 2.526345 1.485743 0.000000 4 C 2.833311 2.526704 1.474226 0.000000 5 C 2.439777 2.875821 2.469051 1.345677 0.000000 6 C 1.347441 2.469293 2.873263 2.436349 1.457988 7 H 1.089481 2.188462 3.497803 3.922714 3.442879 8 H 3.394989 3.962917 3.470172 2.132441 1.088526 9 H 2.133281 3.470536 3.961027 3.392380 2.184409 10 C 2.442102 1.343854 2.485160 3.781052 4.219135 11 H 2.705331 2.142432 3.490530 4.668947 4.883099 12 H 3.451686 2.139449 2.767699 4.217878 4.917358 13 C 3.781480 2.485844 1.344308 2.441393 3.674046 14 H 4.222718 2.772678 2.142021 3.452211 4.600457 15 H 4.663178 3.486536 2.136937 2.696453 4.037711 16 H 3.928829 3.501736 2.190057 1.095741 2.135826 17 O 5.539338 4.853584 3.557950 3.142050 4.115776 18 S 5.573399 4.885012 3.874178 3.759121 4.597852 19 O 6.147926 5.281795 4.467584 4.753929 5.651428 6 7 8 9 10 6 C 0.000000 7 H 2.130704 0.000000 8 H 2.184234 4.306604 0.000000 9 H 1.089181 2.492694 2.459327 0.000000 10 C 3.675095 2.638147 5.305479 4.572824 0.000000 11 H 4.048000 2.439389 5.941552 4.767418 1.085015 12 H 4.598818 3.718136 6.000474 5.558877 1.080028 13 C 4.216976 4.658930 4.571466 5.303956 2.942086 14 H 4.919339 4.926948 5.559555 6.003150 2.702116 15 H 4.872830 5.613381 4.756711 5.931717 4.024774 16 H 3.446880 5.018153 2.498260 4.311675 4.660653 17 O 5.258070 6.552922 4.384447 6.108482 5.715898 18 S 5.463871 6.466958 4.984582 6.291867 5.580216 19 O 6.305614 6.917818 6.184388 7.175981 5.661680 11 12 13 14 15 11 H 0.000000 12 H 1.805395 0.000000 13 C 4.027024 2.696916 0.000000 14 H 3.729473 2.080601 1.079697 0.000000 15 H 5.109695 3.724240 1.082694 1.804737 0.000000 16 H 5.621481 4.921944 2.634394 3.714068 2.424526 17 O 6.714312 5.690913 3.325779 4.136011 2.735237 18 S 6.486557 5.541534 3.681978 4.273974 3.385112 19 O 6.504607 5.435902 4.034271 4.286279 3.851215 16 17 18 19 16 H 0.000000 17 O 2.455516 0.000000 18 S 3.425705 1.411615 0.000000 19 O 4.561169 2.627989 1.405732 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 -2.826592 -0.136509 -0.790424 2 6 0 -2.003554 0.875433 -0.102832 3 6 0 -0.882164 0.381188 0.737192 4 6 0 -0.683324 -1.077958 0.805737 5 6 0 -1.479483 -1.941048 0.148429 6 6 0 -2.583034 -1.456451 -0.671978 7 1 0 -3.648472 0.239600 -1.398720 8 1 0 -1.332558 -3.018153 0.204534 9 1 0 -3.197908 -2.201779 -1.174703 10 6 0 -2.287687 2.181476 -0.242345 11 1 0 -3.110901 2.553319 -0.843435 12 1 0 -1.726460 2.969285 0.238114 13 6 0 -0.062134 1.203203 1.414692 14 1 0 -0.149670 2.279319 1.407122 15 1 0 0.757383 0.847120 2.026102 16 1 0 0.159856 -1.421820 1.415206 17 8 0 2.450518 -0.864667 0.728181 18 16 0 2.738410 -0.229186 -0.498987 19 8 0 3.209731 1.020178 -0.938337 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5173952 0.5253887 0.4573030 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 319.8174854639 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) = -0.144543377160E-01 A.U. after 21 cycles NFock= 20 Conv=0.45D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.84D-01 Max=4.05D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.56D-02 Max=1.17D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.33D-02 Max=2.19D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=5.85D-03 Max=4.81D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.38D-03 Max=2.13D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.39D-04 Max=3.56D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.27D-04 Max=1.55D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=4.21D-05 Max=3.77D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=6.51D-06 Max=6.66D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 29 RMS=1.13D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=2.69D-07 Max=3.77D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=4.86D-08 Max=4.63D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 1 RMS=1.03D-08 Max=7.07D-08 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=1.60D-09 Max=9.89D-09 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.79 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 -- -1.19361 -1.12490 -1.08566 -1.00881 -0.98555 Alpha occ. eigenvalues -- -0.89837 -0.83199 -0.76292 -0.74364 -0.71543 Alpha occ. eigenvalues -- -0.62468 -0.60155 -0.58879 -0.56557 -0.55149 Alpha occ. eigenvalues -- -0.54853 -0.52265 -0.52004 -0.50204 -0.48967 Alpha occ. eigenvalues -- -0.48261 -0.44778 -0.44664 -0.44432 -0.42154 Alpha occ. eigenvalues -- -0.39682 -0.39462 -0.35961 -0.31567 Alpha virt. eigenvalues -- -0.02503 -0.02152 0.00888 0.04135 0.04240 Alpha virt. eigenvalues -- 0.09791 0.10478 0.14440 0.14652 0.15781 Alpha virt. eigenvalues -- 0.17153 0.19297 0.20081 0.20189 0.21504 Alpha virt. eigenvalues -- 0.21879 0.22146 0.22386 0.22565 0.22828 Alpha virt. eigenvalues -- 0.23158 0.23244 0.24298 0.29622 0.30442 Alpha virt. eigenvalues -- 0.30768 0.31914 0.34554 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.174580 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.940465 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.950133 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.167825 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150117 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136143 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 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849428 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.852979 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.855012 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.365934 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.842956 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841342 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 4.366460 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841717 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.834175 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.831038 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.584136 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.852565 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.562993 Mulliken charges: 1 1 C -0.174580 2 C 0.059535 3 C 0.049867 4 C -0.167825 5 C -0.150117 6 C -0.136143 7 H 0.150572 8 H 0.147021 9 H 0.144988 10 C -0.365934 11 H 0.157044 12 H 0.158658 13 C -0.366460 14 H 0.158283 15 H 0.165825 16 H 0.168962 17 O -0.584136 18 S 1.147435 19 O -0.562993 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024008 2 C 0.059535 3 C 0.049867 4 C 0.001137 5 C -0.003096 6 C 0.008845 10 C -0.050233 13 C -0.042353 17 O -0.584136 18 S 1.147435 19 O -0.562993 APT charges: 1 1 C -0.201567 2 C 0.071361 3 C 0.053577 4 C -0.181477 5 C -0.183619 6 C -0.134018 7 H 0.172284 8 H 0.180415 9 H 0.176194 10 C -0.456788 11 H 0.220588 12 H 0.162838 13 C -0.447049 14 H 0.162082 15 H 0.229028 16 H 0.200867 17 O -0.684088 18 S 1.278540 19 O -0.619142 Sum of APT charges = 0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.029283 2 C 0.071361 3 C 0.053577 4 C 0.019389 5 C -0.003204 6 C 0.042176 10 C -0.073362 13 C -0.055939 17 O -0.684088 18 S 1.278540 19 O -0.619142 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1968 Y= -0.7604 Z= -1.4972 Tot= 1.6908 N-N= 3.198174854639D+02 E-N=-5.685029435780D+02 KE=-3.400994098040D+01 Exact polarizability: 85.050 7.892 134.529 35.445 -9.139 64.784 Approx polarizability: 56.250 12.382 116.275 21.445 -12.606 54.709 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 --- -0.0375 -0.0169 -0.0078 3.8440 8.4882 12.6038 Low frequencies --- 20.5104 20.7106 34.4930 Diagonal vibrational polarizability: 402.7699908 63.8481238 60.4600468 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 -- 17.5680 20.4208 34.4054 Red. masses -- 4.2312 8.0597 7.9008 Frc consts -- 0.0008 0.0020 0.0055 IR Inten -- 0.1979 0.2817 8.2106 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.01 -0.11 0.22 0.02 -0.11 -0.07 0.04 0.01 2 6 -0.06 0.02 0.04 0.18 0.01 -0.05 -0.03 0.02 0.01 3 6 -0.02 0.08 0.03 0.08 -0.01 0.08 0.05 -0.01 -0.13 4 6 0.02 0.09 0.07 0.03 -0.01 0.12 -0.01 -0.01 -0.09 5 6 0.13 0.05 -0.01 0.08 0.00 0.06 -0.08 0.00 -0.03 6 6 0.19 0.00 -0.13 0.17 0.01 -0.07 -0.09 0.03 0.00 7 1 0.16 -0.05 -0.19 0.29 0.03 -0.20 -0.07 0.06 0.03 8 1 0.17 0.06 0.01 0.04 -0.01 0.09 -0.13 0.00 -0.01 9 1 0.31 -0.02 -0.24 0.20 0.02 -0.11 -0.12 0.05 0.01 10 6 -0.25 0.00 0.20 0.24 0.01 -0.10 -0.10 0.02 0.13 11 1 -0.27 -0.04 0.21 0.30 0.03 -0.19 -0.16 0.03 0.22 12 1 -0.39 0.02 0.34 0.21 0.01 -0.06 -0.09 0.00 0.15 13 6 -0.02 0.13 -0.03 0.03 -0.02 0.15 0.20 -0.02 -0.28 14 1 -0.03 0.13 -0.08 0.06 -0.02 0.12 0.27 -0.01 -0.34 15 1 0.01 0.17 -0.04 -0.04 -0.03 0.24 0.25 -0.04 -0.37 16 1 -0.02 0.13 0.15 -0.04 -0.03 0.21 -0.01 -0.03 -0.11 17 8 -0.02 -0.02 0.03 -0.03 -0.07 -0.01 0.13 0.00 0.13 18 16 -0.03 -0.08 -0.01 -0.18 -0.01 -0.02 0.19 -0.08 0.10 19 8 0.00 -0.12 -0.07 -0.45 0.09 -0.03 -0.41 0.11 0.00 4 5 6 A A A Frequencies -- 37.9165 46.6528 64.5859 Red. masses -- 9.7270 4.3122 6.1950 Frc consts -- 0.0082 0.0055 0.0152 IR Inten -- 3.8328 3.4648 3.1519 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 0.06 0.09 0.00 -0.11 -0.06 -0.02 0.15 2 6 -0.05 0.02 -0.03 0.05 -0.02 -0.02 0.03 0.00 0.02 3 6 0.00 0.11 -0.04 0.05 -0.05 -0.04 0.14 0.01 -0.12 4 6 0.09 0.12 0.01 -0.11 -0.06 0.13 0.23 0.02 -0.22 5 6 0.10 0.05 0.08 -0.14 -0.04 0.14 0.18 0.01 -0.15 6 6 0.03 -0.04 0.12 0.00 -0.01 -0.02 0.01 -0.01 0.06 7 1 -0.09 -0.13 0.09 0.20 0.03 -0.23 -0.19 -0.03 0.31 8 1 0.17 0.06 0.11 -0.25 -0.05 0.26 0.25 0.01 -0.23 9 1 0.04 -0.10 0.18 0.01 0.01 -0.07 -0.05 -0.02 0.15 10 6 -0.10 0.00 -0.10 -0.01 -0.02 0.10 0.02 -0.01 0.01 11 1 -0.14 -0.07 -0.10 -0.01 -0.01 0.11 -0.05 -0.02 0.11 12 1 -0.11 0.05 -0.18 -0.06 -0.04 0.19 0.09 0.00 -0.08 13 6 -0.04 0.18 -0.08 0.21 -0.06 -0.22 0.15 0.02 -0.14 14 1 -0.10 0.18 -0.13 0.35 -0.05 -0.37 0.08 0.02 -0.07 15 1 -0.01 0.26 -0.08 0.21 -0.07 -0.22 0.22 0.03 -0.23 16 1 0.14 0.19 -0.02 -0.19 -0.09 0.23 0.32 0.03 -0.34 17 8 -0.04 -0.43 -0.28 -0.06 0.00 -0.05 -0.13 0.03 0.11 18 16 0.05 -0.03 -0.06 -0.10 0.09 -0.01 -0.22 0.02 0.07 19 8 -0.05 0.17 0.41 0.12 0.05 0.10 0.01 -0.08 0.06 7 8 9 A A A Frequencies -- 87.4184 199.2561 237.5338 Red. masses -- 16.3306 3.2169 20.0296 Frc consts -- 0.0735 0.0753 0.6658 IR Inten -- 35.8104 0.9569 47.0104 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 0.03 -0.11 -0.01 0.14 0.01 0.00 -0.01 2 6 0.05 -0.02 0.04 -0.09 -0.01 0.12 0.00 0.00 -0.01 3 6 0.05 -0.02 0.03 -0.09 -0.01 0.12 0.00 0.00 -0.01 4 6 0.06 -0.02 0.02 -0.12 -0.01 0.16 0.01 0.00 -0.02 5 6 0.06 -0.02 0.02 0.09 0.01 -0.12 -0.01 0.00 0.01 6 6 0.06 -0.02 0.02 0.10 0.01 -0.13 -0.01 0.00 0.00 7 1 0.06 -0.02 0.03 -0.23 -0.02 0.30 0.02 0.00 -0.03 8 1 0.07 -0.02 0.01 0.19 0.01 -0.26 -0.03 0.00 0.03 9 1 0.07 -0.02 0.02 0.21 0.01 -0.28 -0.02 0.00 0.02 10 6 0.06 -0.02 0.04 0.08 0.01 -0.10 -0.01 0.00 0.00 11 1 0.06 -0.02 0.04 0.13 0.01 -0.17 -0.01 0.00 0.00 12 1 0.06 -0.02 0.04 0.17 0.01 -0.22 -0.02 0.00 0.02 13 6 0.07 -0.03 0.02 0.08 0.00 -0.11 -0.02 -0.01 0.03 14 1 0.07 -0.03 0.04 0.19 0.01 -0.24 -0.03 -0.01 0.08 15 1 0.09 -0.05 -0.02 0.13 0.01 -0.17 0.01 -0.03 -0.01 16 1 0.08 -0.01 0.01 -0.25 -0.02 0.32 0.00 0.01 -0.01 17 8 -0.86 0.26 -0.12 0.01 0.01 0.00 0.19 0.55 0.21 18 16 0.26 -0.09 -0.04 0.00 0.00 -0.01 -0.08 -0.32 -0.40 19 8 -0.06 0.05 0.01 0.00 0.00 0.01 -0.01 0.08 0.57 10 11 12 A A A Frequencies -- 338.8876 387.9213 420.4024 Red. masses -- 2.5277 2.1204 2.3798 Frc consts -- 0.1710 0.1880 0.2478 IR Inten -- 0.1565 0.0275 11.7977 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.02 -0.06 -0.01 0.07 0.07 0.00 -0.10 2 6 -0.01 -0.06 -0.01 -0.06 0.00 0.08 -0.14 0.00 0.15 3 6 -0.01 -0.06 -0.01 0.06 0.00 -0.08 -0.14 -0.01 0.15 4 6 0.01 -0.04 0.01 0.06 0.01 -0.08 0.07 0.01 -0.09 5 6 0.00 -0.02 -0.01 -0.10 -0.01 0.14 -0.02 0.00 0.04 6 6 -0.01 -0.02 -0.01 0.11 0.01 -0.14 -0.02 -0.01 0.05 7 1 -0.02 -0.01 -0.02 -0.06 -0.01 0.08 0.28 0.00 -0.38 8 1 -0.01 -0.03 -0.02 -0.35 -0.03 0.46 0.03 0.00 -0.02 9 1 -0.01 -0.03 0.00 0.35 0.02 -0.46 0.02 -0.01 0.00 10 6 0.20 0.00 0.15 0.02 0.00 -0.02 0.05 0.02 -0.04 11 1 0.27 0.25 0.22 -0.06 0.00 0.09 0.29 0.06 -0.34 12 1 0.36 -0.17 0.27 0.18 0.01 -0.23 -0.04 -0.01 0.10 13 6 -0.16 0.16 -0.11 -0.02 0.00 0.02 0.04 -0.01 -0.05 14 1 -0.37 0.15 -0.29 -0.18 -0.01 0.24 -0.05 -0.02 0.10 15 1 -0.10 0.43 -0.04 0.07 0.00 -0.10 0.28 -0.01 -0.37 16 1 0.01 -0.03 0.01 0.06 0.01 -0.08 0.28 0.04 -0.36 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 422.1093 474.0709 554.1629 Red. masses -- 2.9698 4.6616 6.8371 Frc consts -- 0.3118 0.6173 1.2371 IR Inten -- 2.1152 0.3308 0.7353 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 0.02 0.13 0.13 0.11 -0.26 0.17 -0.19 2 6 0.12 -0.09 0.12 0.04 0.19 0.04 -0.05 -0.15 -0.05 3 6 0.14 -0.04 0.13 -0.05 -0.18 -0.05 -0.02 -0.16 -0.03 4 6 0.01 -0.07 -0.02 0.04 -0.21 0.02 0.28 -0.07 0.21 5 6 -0.10 0.04 -0.07 0.04 -0.20 0.02 0.09 0.26 0.08 6 6 -0.10 0.04 -0.07 0.13 0.12 0.10 0.05 0.28 0.05 7 1 0.09 0.20 0.03 0.10 0.05 0.08 -0.25 0.14 -0.18 8 1 -0.15 0.02 -0.11 -0.09 -0.21 -0.08 -0.12 0.21 -0.07 9 1 -0.12 0.10 -0.11 0.03 0.24 0.03 0.19 0.08 0.15 10 6 -0.07 -0.15 -0.07 -0.11 0.16 -0.07 -0.02 -0.16 -0.03 11 1 -0.13 -0.42 -0.17 -0.17 -0.06 -0.14 -0.02 -0.16 -0.03 12 1 -0.26 0.05 -0.19 -0.26 0.32 -0.18 -0.02 -0.17 -0.02 13 6 0.02 0.17 0.02 -0.15 -0.05 -0.12 -0.05 -0.15 -0.05 14 1 -0.22 0.16 -0.15 -0.35 -0.05 -0.28 -0.07 -0.15 -0.03 15 1 0.10 0.45 0.05 -0.11 0.18 -0.07 -0.04 -0.15 -0.07 16 1 -0.01 -0.21 -0.08 0.06 -0.12 0.04 0.26 -0.07 0.20 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 587.7129 605.1544 711.6982 Red. masses -- 1.0615 1.1309 2.6379 Frc consts -- 0.2160 0.2440 0.7872 IR Inten -- 12.8153 0.0379 0.3472 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.03 0.00 0.04 0.01 0.00 -0.01 2 6 -0.03 0.00 0.03 0.02 0.00 -0.03 -0.16 -0.01 0.21 3 6 -0.03 0.00 0.03 -0.02 0.00 0.03 0.16 0.01 -0.21 4 6 0.02 0.00 -0.02 0.03 0.00 -0.04 -0.02 0.00 0.02 5 6 -0.01 0.00 0.01 -0.03 0.00 0.03 0.04 0.00 -0.05 6 6 -0.01 0.00 0.01 0.03 0.00 -0.03 -0.04 0.00 0.05 7 1 0.14 0.01 -0.19 -0.13 -0.01 0.17 0.28 0.02 -0.37 8 1 0.06 0.01 -0.08 -0.07 0.00 0.10 0.04 0.00 -0.05 9 1 0.07 0.00 -0.09 0.07 0.00 -0.09 -0.03 0.00 0.04 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.02 11 1 -0.25 -0.02 0.33 0.27 0.02 -0.36 0.28 0.03 -0.36 12 1 0.29 0.02 -0.38 -0.31 -0.03 0.40 -0.08 -0.01 0.11 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.02 14 1 0.31 0.02 -0.39 0.29 0.02 -0.37 0.06 0.00 -0.08 15 1 -0.28 -0.02 0.36 -0.26 -0.02 0.34 -0.26 -0.02 0.35 16 1 0.14 0.01 -0.18 0.12 0.01 -0.16 -0.27 -0.02 0.36 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 808.3234 817.9103 838.5015 Red. masses -- 1.2555 5.9470 3.5313 Frc consts -- 0.4833 2.3440 1.4628 IR Inten -- 79.2547 1.7051 0.7723 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.06 0.16 -0.14 0.10 0.15 0.06 0.12 2 6 0.04 0.01 -0.05 0.04 0.12 0.04 0.11 -0.10 0.08 3 6 0.03 0.00 -0.04 -0.03 -0.13 -0.02 -0.13 0.00 -0.10 4 6 -0.04 0.00 0.06 0.19 -0.01 0.14 -0.09 0.17 -0.06 5 6 -0.03 0.00 0.04 -0.05 0.35 -0.03 0.00 0.07 0.00 6 6 -0.04 -0.01 0.04 -0.20 -0.24 -0.17 0.03 0.05 0.03 7 1 0.21 0.01 -0.26 0.16 0.02 0.17 0.19 0.20 0.14 8 1 0.36 0.03 -0.47 0.00 0.33 0.09 0.12 0.10 0.10 9 1 0.36 0.02 -0.48 -0.16 -0.30 -0.06 -0.05 0.17 -0.03 10 6 0.00 0.00 0.00 -0.01 0.16 0.00 0.08 -0.17 0.05 11 1 0.03 0.00 -0.04 -0.05 0.04 -0.03 -0.01 -0.49 -0.04 12 1 -0.10 0.00 0.13 -0.11 0.28 -0.09 -0.09 0.00 -0.07 13 6 0.00 0.00 0.00 -0.08 -0.12 -0.07 -0.15 -0.07 -0.12 14 1 -0.10 -0.01 0.12 -0.22 -0.13 -0.19 0.07 -0.07 0.04 15 1 0.04 0.00 -0.05 -0.05 0.01 -0.03 -0.22 -0.41 -0.19 16 1 0.19 0.01 -0.24 0.13 -0.15 0.11 -0.07 0.29 -0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 899.4296 953.0642 957.5572 Red. masses -- 1.5059 1.5608 1.5552 Frc consts -- 0.7178 0.8353 0.8402 IR Inten -- 0.7815 4.2170 3.5448 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.08 -0.01 -0.01 -0.01 -0.11 -0.02 -0.08 2 6 -0.05 0.00 0.06 0.01 0.01 0.00 0.03 0.03 0.02 3 6 0.05 0.00 -0.06 -0.01 0.04 -0.01 0.00 -0.01 0.00 4 6 -0.05 0.00 0.07 0.07 -0.10 0.05 -0.03 0.03 -0.02 5 6 -0.05 0.00 0.07 0.00 -0.03 -0.01 0.02 -0.03 0.02 6 6 0.04 0.00 -0.06 -0.03 -0.02 -0.03 0.00 -0.02 0.00 7 1 -0.35 -0.02 0.46 0.00 0.02 -0.01 -0.11 -0.08 -0.09 8 1 0.27 0.02 -0.36 -0.13 -0.06 -0.09 0.10 -0.01 0.07 9 1 -0.21 -0.01 0.27 -0.05 -0.01 -0.02 0.10 -0.16 0.07 10 6 0.00 0.00 0.00 0.03 0.02 0.02 0.11 0.06 0.09 11 1 0.04 0.00 -0.05 -0.02 -0.13 -0.03 -0.10 -0.57 -0.11 12 1 0.06 0.00 -0.08 -0.10 0.14 -0.06 -0.37 0.54 -0.25 13 6 0.00 0.00 0.00 -0.06 0.14 -0.04 0.01 -0.02 0.01 14 1 -0.05 0.00 0.07 0.54 0.14 0.42 -0.10 -0.03 -0.08 15 1 -0.04 -0.01 0.05 -0.18 -0.53 -0.17 0.04 0.12 0.04 16 1 0.32 0.03 -0.42 0.06 -0.13 0.02 -0.01 0.07 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 962.5429 985.2722 989.7071 Red. masses -- 1.4444 1.6517 16.5229 Frc consts -- 0.7885 0.9447 9.5357 IR Inten -- 1.1448 0.3209 6.4602 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 -0.09 0.05 0.00 -0.07 0.00 0.00 0.00 2 6 -0.01 0.00 0.01 -0.01 0.00 0.02 0.00 0.00 0.00 3 6 -0.01 0.00 0.02 0.01 0.00 -0.02 0.00 0.00 0.00 4 6 0.07 0.00 -0.09 -0.07 0.00 0.09 0.00 0.00 0.00 5 6 -0.04 0.00 0.05 0.09 0.01 -0.11 0.00 0.00 0.00 6 6 -0.06 0.00 0.08 -0.08 -0.01 0.10 0.00 0.00 0.00 7 1 -0.32 -0.02 0.42 -0.20 -0.01 0.26 0.00 0.00 0.00 8 1 0.20 0.01 -0.27 -0.35 -0.02 0.46 -0.02 0.00 0.01 9 1 0.29 0.02 -0.38 0.32 0.02 -0.42 0.00 0.00 0.00 10 6 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 11 1 0.01 0.00 -0.02 0.03 0.00 -0.04 0.01 0.00 -0.01 12 1 0.05 0.01 -0.08 0.03 0.00 -0.04 0.00 0.00 -0.01 13 6 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 14 1 0.08 0.01 -0.07 -0.05 0.00 0.06 0.05 0.01 -0.03 15 1 0.01 -0.01 -0.03 -0.03 0.00 0.05 0.03 -0.01 -0.05 16 1 -0.34 -0.03 0.45 0.27 0.02 -0.36 0.00 -0.01 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.16 0.36 -0.58 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.11 0.16 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 -0.58 0.26 28 29 30 A A A Frequencies -- 1035.5021 1043.2755 1100.1001 Red. masses -- 1.3816 1.3559 1.8723 Frc consts -- 0.8728 0.8695 1.3350 IR Inten -- 1.4539 189.1879 4.2790 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.04 0.05 -0.03 2 6 0.03 0.00 -0.04 0.03 0.00 -0.03 0.03 0.00 0.02 3 6 -0.03 0.00 0.04 0.02 0.00 -0.03 -0.02 0.02 -0.02 4 6 0.01 0.00 -0.01 -0.01 0.00 0.01 0.05 0.01 0.04 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.10 -0.13 0.07 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.14 -0.03 -0.11 7 1 0.03 0.00 -0.04 0.04 0.00 -0.05 0.09 0.57 0.10 8 1 0.01 0.00 -0.02 -0.01 0.00 0.01 0.27 -0.08 0.20 9 1 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.25 0.14 -0.18 10 6 -0.07 -0.01 0.09 -0.08 -0.01 0.10 -0.02 -0.01 -0.01 11 1 0.28 0.02 -0.37 0.32 0.03 -0.42 0.01 0.07 0.01 12 1 0.28 0.02 -0.36 0.30 0.02 -0.40 0.03 -0.05 0.02 13 6 0.08 0.01 -0.10 -0.07 -0.01 0.09 0.01 -0.02 0.01 14 1 -0.31 -0.02 0.41 0.27 0.02 -0.36 -0.04 -0.01 -0.03 15 1 -0.32 -0.02 0.41 0.29 0.02 -0.37 0.02 0.06 0.02 16 1 -0.04 0.00 0.05 0.04 0.00 -0.06 0.18 0.51 0.17 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1163.7433 1194.9978 1267.7864 Red. masses -- 1.4246 1.0644 1.4950 Frc consts -- 1.1367 0.8956 1.4157 IR Inten -- 14.7475 3.5095 30.2186 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 -0.04 0.00 0.02 0.00 0.03 -0.01 0.02 2 6 0.07 0.03 0.06 -0.04 -0.01 -0.03 -0.09 -0.03 -0.07 3 6 0.05 -0.08 0.03 0.03 -0.04 0.02 -0.05 0.09 -0.03 4 6 -0.06 0.03 -0.04 0.01 0.01 0.01 0.02 -0.02 0.02 5 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 6 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 0.01 7 1 0.03 0.30 0.04 -0.09 -0.30 -0.08 0.19 0.61 0.18 8 1 0.44 0.08 0.34 0.49 0.09 0.38 0.04 -0.01 0.03 9 1 0.32 -0.40 0.22 -0.36 0.46 -0.25 0.03 -0.01 0.02 10 6 -0.04 0.01 -0.03 0.01 0.00 0.01 0.03 -0.01 0.02 11 1 0.03 0.23 0.04 -0.01 -0.04 -0.01 -0.02 -0.13 -0.02 12 1 0.05 -0.07 0.04 -0.02 0.03 -0.02 -0.06 0.07 -0.04 13 6 -0.04 0.02 -0.03 0.00 0.01 0.00 0.02 -0.02 0.02 14 1 0.07 0.01 0.06 0.03 0.01 0.03 -0.07 -0.01 -0.05 15 1 -0.08 -0.21 -0.07 -0.01 -0.04 -0.01 0.05 0.13 0.04 16 1 -0.12 -0.29 -0.11 -0.06 -0.29 -0.06 -0.13 -0.65 -0.14 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.04 18 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.05 -0.02 34 35 36 A A A Frequencies -- 1272.1053 1314.3836 1329.7237 Red. masses -- 8.5163 1.2527 1.1854 Frc consts -- 8.1198 1.2751 1.2350 IR Inten -- 233.4955 8.0666 33.7857 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.02 0.04 0.05 0.04 0.00 -0.03 0.00 2 6 -0.07 -0.03 -0.06 -0.04 0.01 -0.03 -0.02 -0.04 -0.02 3 6 -0.04 0.08 -0.02 -0.04 0.01 -0.03 0.01 -0.07 0.00 4 6 0.02 -0.01 0.01 0.01 -0.08 0.00 -0.02 0.01 -0.02 5 6 0.01 -0.01 0.01 -0.04 0.01 -0.03 -0.02 0.03 -0.02 6 6 0.02 0.00 0.01 -0.03 0.03 -0.02 0.05 -0.01 0.03 7 1 0.15 0.49 0.14 -0.01 -0.13 -0.02 0.07 0.23 0.07 8 1 0.02 0.00 0.01 0.30 0.06 0.23 -0.01 0.03 -0.01 9 1 0.02 0.00 0.01 0.21 -0.27 0.15 -0.06 0.12 -0.04 10 6 0.02 0.00 0.02 0.01 0.00 0.01 0.01 -0.02 0.01 11 1 -0.01 -0.11 -0.02 -0.09 -0.34 -0.09 0.13 0.44 0.12 12 1 -0.05 0.06 -0.04 0.17 -0.19 0.12 -0.32 0.33 -0.22 13 6 0.03 -0.01 0.02 0.00 -0.01 0.00 -0.02 -0.01 -0.02 14 1 -0.12 -0.01 -0.10 0.34 0.02 0.26 0.37 0.01 0.29 15 1 0.02 0.03 0.03 0.11 0.47 0.11 0.08 0.38 0.08 16 1 -0.12 -0.51 -0.08 0.06 0.17 0.05 0.02 0.18 0.03 17 8 -0.07 -0.15 0.30 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.10 0.24 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.12 -0.33 0.12 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1353.6049 1378.9043 1414.4558 Red. masses -- 1.4867 1.7596 6.0157 Frc consts -- 1.6050 1.9713 7.0911 IR Inten -- 1.5150 3.4577 23.4909 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.05 -0.05 -0.01 -0.07 -0.01 -0.15 -0.13 -0.12 2 6 0.05 0.05 0.04 -0.08 0.00 -0.06 0.28 0.08 0.22 3 6 0.01 -0.07 0.00 0.06 -0.07 0.04 -0.19 0.28 -0.13 4 6 -0.02 0.09 -0.01 -0.02 -0.06 -0.02 0.06 -0.21 0.03 5 6 0.05 0.00 0.04 -0.09 0.06 -0.06 -0.15 0.07 -0.11 6 6 0.02 -0.04 0.02 0.10 -0.02 0.07 0.15 -0.06 0.11 7 1 0.01 0.16 0.02 0.14 0.49 0.14 -0.03 0.08 -0.02 8 1 -0.28 -0.05 -0.22 0.11 0.08 0.09 0.32 0.11 0.25 9 1 -0.19 0.23 -0.14 -0.07 0.17 -0.05 -0.22 0.35 -0.15 10 6 -0.02 0.05 -0.02 0.00 0.07 0.00 -0.03 -0.04 -0.02 11 1 -0.12 -0.34 -0.11 -0.11 -0.33 -0.11 0.08 0.23 0.08 12 1 0.29 -0.29 0.21 0.15 -0.12 0.11 0.07 -0.09 0.05 13 6 -0.04 -0.03 -0.03 0.03 0.05 0.02 0.00 -0.06 0.00 14 1 0.32 0.00 0.25 -0.14 0.03 -0.10 -0.09 -0.02 -0.07 15 1 0.05 0.32 0.05 -0.05 -0.31 -0.06 0.04 0.25 0.05 16 1 -0.08 -0.23 -0.07 0.10 0.50 0.11 0.06 0.03 0.05 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1715.4196 1746.2362 1747.5015 Red. masses -- 10.1096 9.6726 9.5541 Frc consts -- 17.5276 17.3779 17.1900 IR Inten -- 0.7868 1.0140 0.8384 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.46 -0.01 -0.02 0.01 -0.01 -0.04 0.23 -0.02 2 6 0.03 -0.16 0.01 -0.08 0.12 -0.06 -0.14 0.56 -0.07 3 6 -0.11 -0.12 -0.09 0.40 0.35 0.32 0.00 -0.07 -0.01 4 6 0.21 0.29 0.18 0.12 0.12 0.10 -0.08 -0.12 -0.07 5 6 -0.28 -0.17 -0.22 -0.17 -0.14 -0.14 0.08 0.12 0.07 6 6 0.16 -0.42 0.10 0.03 -0.02 0.02 0.06 -0.29 0.03 7 1 -0.14 0.02 -0.11 -0.01 0.06 0.00 -0.07 0.13 -0.04 8 1 -0.11 -0.18 -0.09 0.04 -0.12 0.02 -0.11 0.05 -0.08 9 1 -0.03 -0.22 -0.04 0.05 -0.08 0.03 -0.13 -0.02 -0.10 10 6 -0.03 0.08 -0.02 0.03 -0.09 0.02 0.10 -0.48 0.05 11 1 -0.04 0.03 -0.03 0.03 -0.05 0.02 0.20 -0.06 0.15 12 1 0.02 0.02 0.01 -0.02 -0.03 -0.02 -0.16 -0.18 -0.13 13 6 0.08 0.06 0.06 -0.31 -0.31 -0.26 0.04 0.05 0.03 14 1 -0.01 0.04 0.00 0.04 -0.28 0.01 -0.01 0.05 0.00 15 1 0.05 -0.01 0.04 -0.19 0.09 -0.15 0.02 -0.05 0.01 16 1 0.11 -0.09 0.08 0.11 0.08 0.09 -0.03 0.05 -0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1765.1245 2718.0444 2719.6282 Red. masses -- 9.7340 1.0947 1.0889 Frc consts -- 17.8686 4.7647 4.7451 IR Inten -- 0.5615 47.0019 14.5513 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.36 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.02 -0.31 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.12 0.20 0.10 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.21 -0.31 -0.18 0.00 0.00 0.00 -0.03 0.01 -0.02 5 6 0.24 0.24 0.19 0.00 0.00 0.00 0.00 -0.01 0.00 6 6 0.06 -0.32 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.13 -0.05 -0.11 -0.06 0.03 -0.05 0.01 -0.01 0.01 8 1 -0.15 0.12 -0.10 0.00 -0.02 0.00 -0.01 0.09 0.00 9 1 -0.17 0.05 -0.12 0.01 0.01 0.01 0.00 0.00 0.00 10 6 -0.05 0.21 -0.02 -0.07 -0.01 -0.05 -0.01 0.00 -0.01 11 1 -0.10 0.02 -0.07 0.56 -0.30 0.41 0.07 -0.04 0.05 12 1 0.06 0.08 0.05 0.30 0.49 0.26 0.04 0.06 0.03 13 6 -0.10 -0.10 -0.08 0.00 0.01 0.00 0.04 -0.06 0.03 14 1 0.00 -0.08 0.00 0.00 -0.06 0.00 -0.01 0.55 0.02 15 1 -0.06 0.05 -0.05 0.06 -0.02 0.05 -0.49 0.17 -0.37 16 1 -0.11 0.15 -0.08 -0.05 0.02 -0.04 0.39 -0.16 0.29 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2726.0557 2746.5771 2754.7020 Red. masses -- 1.0792 1.0692 1.0722 Frc consts -- 4.7253 4.7520 4.7938 IR Inten -- 161.3381 44.4811 70.2604 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.02 -0.03 0.03 -0.01 0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.05 0.01 -0.04 0.00 0.00 0.00 0.01 -0.01 0.00 5 6 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.05 0.00 6 6 0.00 0.00 0.00 0.03 0.04 0.02 0.02 0.02 0.02 7 1 0.04 -0.02 0.03 0.53 -0.24 0.39 -0.43 0.20 -0.32 8 1 -0.02 0.17 -0.01 -0.02 0.18 -0.01 -0.09 0.70 -0.03 9 1 0.00 0.00 0.00 -0.38 -0.47 -0.31 -0.21 -0.27 -0.17 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.02 -0.01 0.01 0.04 -0.02 0.03 0.01 0.00 0.01 12 1 0.00 -0.01 0.00 0.02 0.03 0.01 -0.03 -0.05 -0.03 13 6 -0.02 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 -0.37 -0.01 0.00 0.03 0.00 0.00 0.04 0.00 15 1 0.28 -0.10 0.21 0.01 -0.01 0.01 0.02 -0.01 0.01 16 1 0.64 -0.26 0.47 -0.07 0.03 -0.05 -0.08 0.03 -0.06 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2762.9979 2773.2587 2780.5017 Red. masses -- 1.0790 1.0548 1.0548 Frc consts -- 4.8533 4.7798 4.8046 IR Inten -- 225.6691 209.7978 117.5056 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 6 -0.03 -0.04 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 7 1 0.30 -0.14 0.22 0.03 -0.02 0.03 -0.06 0.03 -0.05 8 1 -0.08 0.63 -0.03 0.00 -0.03 0.00 0.01 -0.11 0.01 9 1 0.34 0.42 0.28 0.04 0.05 0.03 -0.05 -0.06 -0.04 10 6 0.00 -0.01 0.00 -0.01 0.05 0.00 0.01 -0.04 0.00 11 1 -0.05 0.02 -0.04 0.39 -0.17 0.29 -0.29 0.13 -0.21 12 1 0.06 0.09 0.05 -0.32 -0.46 -0.27 0.22 0.32 0.19 13 6 0.00 -0.01 0.00 -0.02 -0.03 -0.02 -0.03 -0.03 -0.03 14 1 -0.01 0.10 0.00 -0.03 0.44 0.00 -0.04 0.58 0.00 15 1 0.05 -0.02 0.04 0.29 -0.13 0.22 0.41 -0.18 0.31 16 1 -0.11 0.04 -0.08 0.01 0.00 0.01 0.05 -0.02 0.04 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 18 has atomic number 16 and mass 31.97207 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1189.367913435.058893946.48886 X 0.99987 -0.00511 0.01556 Y 0.00478 0.99976 0.02128 Z -0.01566 -0.02121 0.99965 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07282 0.02521 0.02195 Rotational constants (GHZ): 1.51740 0.52539 0.45730 Zero-point vibrational energy 342639.3 (Joules/Mol) 81.89276 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 25.28 29.38 49.50 54.55 67.12 (Kelvin) 92.92 125.78 286.68 341.76 487.58 558.13 604.86 607.32 682.08 797.32 845.59 870.68 1023.97 1163.00 1176.79 1206.42 1294.08 1371.25 1377.71 1384.88 1417.59 1423.97 1489.85 1501.04 1582.80 1674.36 1719.33 1824.06 1830.27 1891.10 1913.17 1947.53 1983.93 2035.08 2468.10 2512.44 2514.26 2539.62 3910.65 3912.93 3922.18 3951.71 3963.40 3975.33 3990.10 4000.52 Zero-point correction= 0.130504 (Hartree/Particle) Thermal correction to Energy= 0.143158 Thermal correction to Enthalpy= 0.144102 Thermal correction to Gibbs Free Energy= 0.086144 Sum of electronic and zero-point Energies= 0.116050 Sum of electronic and thermal Energies= 0.128703 Sum of electronic and thermal Enthalpies= 0.129647 Sum of electronic and thermal Free Energies= 0.071690 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.833 41.565 121.981 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 31.156 Vibrational 88.055 35.603 49.560 Vibration 1 0.593 1.986 6.892 Vibration 2 0.593 1.986 6.593 Vibration 3 0.594 1.983 5.558 Vibration 4 0.594 1.982 5.365 Vibration 5 0.595 1.979 4.954 Vibration 6 0.597 1.971 4.312 Vibration 7 0.601 1.958 3.717 Vibration 8 0.637 1.841 2.140 Vibration 9 0.656 1.783 1.821 Vibration 10 0.719 1.598 1.217 Vibration 11 0.756 1.496 1.008 Vibration 12 0.783 1.426 0.891 Vibration 13 0.784 1.422 0.885 Vibration 14 0.831 1.308 0.726 Vibration 15 0.910 1.131 0.536 Vibration 16 0.945 1.058 0.471 Vibration 17 0.964 1.021 0.441 Q Log10(Q) Ln(Q) Total Bot 0.237885D-39 -39.623632 -91.236785 Total V=0 0.253573D+21 20.404103 46.982183 Vib (Bot) 0.193320D-53 -53.713723 -123.680419 Vib (Bot) 1 0.117921D+02 1.071591 2.467429 Vib (Bot) 2 0.101436D+02 1.006193 2.316846 Vib (Bot) 3 0.601612D+01 0.779316 1.794442 Vib (Bot) 4 0.545768D+01 0.737008 1.697024 Vib (Bot) 5 0.443249D+01 0.646648 1.488961 Vib (Bot) 6 0.319556D+01 0.504548 1.161764 Vib (Bot) 7 0.235301D+01 0.371624 0.855695 Vib (Bot) 8 0.100098D+01 0.000427 0.000983 Vib (Bot) 9 0.826410D+00 -0.082805 -0.190665 Vib (Bot) 10 0.548310D+00 -0.260974 -0.600914 Vib (Bot) 11 0.463490D+00 -0.333959 -0.768970 Vib (Bot) 12 0.417541D+00 -0.379301 -0.873372 Vib (Bot) 13 0.415309D+00 -0.381628 -0.878731 Vib (Bot) 14 0.354577D+00 -0.450289 -1.036829 Vib (Bot) 15 0.282056D+00 -0.549665 -1.265651 Vib (Bot) 16 0.257274D+00 -0.589603 -1.357612 Vib (Bot) 17 0.245438D+00 -0.610059 -1.404713 Vib (V=0) 0.206069D+07 6.314012 14.538549 Vib (V=0) 1 0.123027D+02 1.090000 2.509817 Vib (V=0) 2 0.106559D+02 1.027592 2.366118 Vib (V=0) 3 0.653686D+01 0.815369 1.877457 Vib (V=0) 4 0.598053D+01 0.776740 1.788510 Vib (V=0) 5 0.496060D+01 0.695534 1.601527 Vib (V=0) 6 0.373444D+01 0.572226 1.317599 Vib (V=0) 7 0.290555D+01 0.463228 1.066621 Vib (V=0) 8 0.161891D+01 0.209224 0.481755 Vib (V=0) 9 0.146589D+01 0.166103 0.382466 Vib (V=0) 10 0.124205D+01 0.094140 0.216766 Vib (V=0) 11 0.118178D+01 0.072536 0.167021 Vib (V=0) 12 0.115141D+01 0.061232 0.140991 Vib (V=0) 13 0.114999D+01 0.060693 0.139750 Vib (V=0) 14 0.111296D+01 0.046481 0.107027 Vib (V=0) 15 0.107407D+01 0.031032 0.071454 Vib (V=0) 16 0.106231D+01 0.026250 0.060444 Vib (V=0) 17 0.105699D+01 0.024072 0.055427 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.143740D+07 6.157577 14.178345 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000349550 -0.000490636 -0.001111896 2 6 0.001028057 0.000289386 0.001764295 3 6 -0.000554427 -0.000039093 -0.001224895 4 6 -0.000247110 0.000813499 -0.001280605 5 6 -0.000040905 -0.000327651 0.000550867 6 6 0.000752396 0.000414973 0.000770863 7 1 -0.000039649 0.000046641 0.000037524 8 1 -0.000028593 -0.000030273 0.000031914 9 1 -0.000186014 0.000099656 -0.000231553 10 6 0.000844365 0.000432668 0.001864495 11 1 -0.001097643 -0.001036433 -0.002495123 12 1 -0.000033253 0.000194800 0.000244353 13 6 -0.000460358 -0.000550695 0.000621741 14 1 0.000190083 -0.000042833 -0.000111313 15 1 0.000353690 -0.000023026 0.000241631 16 1 0.000227292 0.000233597 0.000529831 17 8 -0.002031978 0.002629007 0.001498815 18 16 0.001613350 -0.002257442 -0.001547398 19 8 0.000060247 -0.000356147 -0.000153546 ------------------------------------------------------------------- Cartesian Forces: Max 0.002629007 RMS 0.000935773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00006 0.00015 0.00029 0.00061 0.00090 Eigenvalues --- 0.00210 0.00468 0.00553 0.00988 0.01005 Eigenvalues --- 0.01173 0.01617 0.01693 0.02339 0.04179 Eigenvalues --- 0.04760 0.05193 0.05271 0.05644 0.06657 Eigenvalues --- 0.07307 0.07908 0.07961 0.08220 0.10042 Eigenvalues --- 0.10297 0.13564 0.15140 0.16094 0.17805 Eigenvalues --- 0.21771 0.22015 0.22462 0.30189 0.32835 Eigenvalues --- 0.34451 0.43521 0.49880 0.59520 0.60451 Eigenvalues --- 0.62122 0.62888 0.63984 0.77150 0.81401 Eigenvalues --- 0.88999 1.37272 1.43183 1.43387 1.43483 Eigenvalues --- 1.44727 Quadratic step=1.746D+00 exceeds max=3.000D-01 adjusted using Lamda=-6.988D-04. Angle between NR and scaled steps= 30.67 degrees. Angle between quadratic step and forces= 85.01 degrees. Linear search not attempted -- first point. TrRot= -0.008901 0.005292 -0.004099 -0.396641 -0.000843 0.398016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.26787 -0.00035 0.00000 0.06233 0.05308 -1.21479 Y1 0.27169 -0.00049 0.00000 -0.02053 -0.01689 0.25480 Z1 0.00000 -0.00111 0.00000 0.01246 0.00734 0.00734 X2 -1.00219 0.00103 0.00000 0.03754 0.02762 -0.97457 Y2 1.97745 0.00029 0.00000 -0.00679 -0.00353 1.97392 Z2 -2.18723 0.00176 0.00000 0.02285 0.01736 -2.16987 X3 -1.71385 -0.00055 0.00000 0.01640 0.00982 -1.70403 Y3 0.95585 -0.00004 0.00000 0.00367 0.00510 0.96095 Z3 -4.70373 -0.00122 0.00000 0.02168 0.01595 -4.68778 X4 -2.63796 -0.00025 0.00000 -0.02852 -0.03144 -2.66941 Y4 -1.67062 0.00081 0.00000 0.02069 0.02076 -1.64985 Z4 -4.79766 -0.00128 0.00000 0.02340 0.01777 -4.77990 X5 -2.82631 -0.00004 0.00000 -0.01053 -0.01307 -2.83938 Y5 -3.11471 -0.00033 0.00000 0.01032 0.01084 -3.10386 Z5 -2.71301 0.00055 0.00000 0.01944 0.01415 -2.69886 X6 -2.11915 0.00075 0.00000 0.04227 0.03647 -2.08268 Y6 -2.11559 0.00041 0.00000 -0.01238 -0.01001 -2.12560 Z6 -0.24465 0.00077 0.00000 0.01415 0.00914 -0.23551 X7 -0.73011 -0.00004 0.00000 0.09282 0.08110 -0.64901 Y7 1.04202 0.00005 0.00000 -0.03394 -0.02893 1.01309 Z7 1.83198 0.00004 0.00000 0.00999 0.00506 1.83704 X8 -3.50186 -0.00003 0.00000 -0.03629 -0.03611 -3.53797 Y8 -5.05611 -0.00003 0.00000 0.01933 0.01886 -5.03725 Z8 -2.78995 0.00003 0.00000 0.01981 0.01461 -2.77535 X9 -2.29865 -0.00019 0.00000 0.05124 0.04593 -2.25272 Y9 -3.37586 0.00010 0.00000 -0.01961 -0.01695 -3.39282 Z9 1.37273 -0.00023 0.00000 0.00821 0.00348 1.37620 X10 -0.12982 0.00084 0.00000 0.01365 0.00021 -0.12961 Y10 4.33966 0.00043 0.00000 0.00075 0.00528 4.34493 Z10 -1.85844 0.00186 0.00000 0.02758 0.02198 -1.83646 X11 0.41645 -0.00110 0.00000 0.00685 -0.00904 0.40741 Y11 5.09848 -0.00104 0.00000 -0.00370 0.00216 5.10064 Z11 -0.03365 -0.00250 0.00000 0.01951 0.01408 -0.01957 X12 0.11547 -0.00003 0.00000 -0.01455 -0.02866 0.08681 Y12 5.67432 0.00019 0.00000 0.01455 0.01888 5.69320 Z12 -3.38291 0.00024 0.00000 0.03504 0.02916 -3.35375 X13 -1.55336 -0.00046 0.00000 0.04773 0.04095 -1.51241 Y13 2.32175 -0.00055 0.00000 -0.00655 -0.00555 2.31620 Z13 -6.83963 0.00062 0.00000 0.01920 0.01317 -6.82645 X14 -0.89767 0.00019 0.00000 0.09264 0.08329 -0.81439 Y14 4.25271 -0.00004 0.00000 -0.02211 -0.02017 4.23254 Z14 -6.90589 -0.00011 0.00000 0.01082 0.00472 -6.90117 X15 -2.07391 0.00035 0.00000 0.04019 0.03585 -2.03806 Y15 1.58561 -0.00002 0.00000 -0.00408 -0.00441 1.58120 Z15 -8.67626 0.00024 0.00000 0.02119 0.01500 -8.66126 X16 -3.18630 0.00023 0.00000 -0.06529 -0.06581 -3.25211 Y16 -2.37786 0.00023 0.00000 0.03796 0.03662 -2.34123 Z16 -6.66494 0.00053 0.00000 0.03008 0.02422 -6.64072 X17 -6.81151 -0.00203 0.00000 -0.00915 -0.01053 -6.82204 Y17 -0.47417 0.00263 0.00000 0.03185 0.02488 -0.44930 Z17 -8.84801 0.00150 0.00000 -0.02017 -0.02943 -8.87743 X18 -8.38892 0.00161 0.00000 -0.07939 -0.08407 -8.47299 Y18 1.33658 -0.00226 0.00000 -0.00283 -0.01171 1.32486 Z18 -7.68660 -0.00155 0.00000 -0.07803 -0.08914 -7.77574 X19 -8.92512 0.00006 0.00000 -0.12757 -0.13559 -9.06071 Y19 3.92633 -0.00036 0.00000 -0.01545 -0.02522 3.90111 Z19 -7.93634 -0.00015 0.00000 -0.09619 -0.10860 -8.04494 Item Value Threshold Converged? Maximum Force 0.002629 0.000450 NO RMS Force 0.000936 0.000300 NO Maximum Displacement 0.135587 0.001800 NO RMS Displacement 0.039178 0.001200 NO Predicted change in Energy=-1.231489D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-294|Freq|RPM6|ZDO|C8H8O2S1|KS5214|28-Nov-20 16|0||# freq pm6 integral=grid=ultrafine||Title Card Required||0,1|C,- 0.67092652,0.14376997,0.|C,-0.53033551,1.04642298,-1.1574333|C,-0.9069 3077,0.50581433,-2.48910553|C,-1.39595061,-0.88405287,-2.53881267|C,-1 .4956187,-1.64823169,-1.43566133|C,-1.1214049,-1.11952192,-0.12946123| H,-0.38635794,0.55141165,0.96944207|H,-1.8531029,-2.67557572,-1.476380 2|H,-1.21639436,-1.78643001,0.72641629|C,-0.06869644,2.29644717,-0.983 44338|H,0.22037696,2.69799761,-0.01780778|H,0.06110446,3.00272018,-1.7 901587|C,-0.82200375,1.22861587,-3.61937476|H,-0.47502897,2.25043962,- 3.65443712|H,-1.09746751,0.83906755,-4.59127968|H,-1.68611691,-1.25830 844,-3.52693421|O,-3.60449484,-0.25092109,-4.68216378|S,-4.43922538,0. 7072859,-4.06757266|O,-4.72297077,2.07772535,-4.19973148||Version=EM64 W-G09RevD.01|State=1-A|HF=-0.0144543|RMSD=4.475e-009|RMSF=9.358e-004|Z eroPoint=0.1305044|Thermal=0.1431575|Dipole=-0.4111282,-0.1472548,0.50 1778|DipoleDeriv=-0.2060993,0.0285225,-0.0496965,-0.0007015,-0.1290302 ,-0.145918,-0.0483252,-0.0884043,-0.2695708,0.0684161,-0.0844082,-0.02 27658,-0.0398397,0.0070281,-0.0304422,-0.0803173,-0.2269946,0.1386379, 0.1075026,0.0441878,0.0048209,0.0255524,0.1752632,-0.0470229,0.0270077 ,0.1573773,-0.1220338,-0.2085564,0.0446255,-0.074127,0.03342,-0.084796 3,-0.0668634,-0.0694957,-0.1010657,-0.2510793,-0.1512982,-0.0081748,0. 0791562,-0.0004475,-0.2390685,0.1611567,0.0453514,0.1517305,-0.1604905 ,-0.1450435,-0.0516541,0.042412,-0.0359447,-0.2787435,0.0943395,0.0602 207,0.0933993,0.0217321,0.1608294,-0.0100441,0.0368419,-0.0097403,0.09 75684,0.0631545,0.0465549,0.0736545,0.2584542,0.1699407,0.0484285,-0.0 36071,0.0313245,0.2974465,-0.0656199,0.0000661,0.0283333,0.0738566,0.1 499183,-0.01022,-0.0153063,0.001842,0.1943083,-0.0671682,-0.0488195,-0 .1597691,0.1843556,-0.4628062,-0.0143957,-0.0218167,-0.0492127,-0.5135 705,-0.1022963,0.0181659,0.0307792,-0.3939878,0.2018499,0.0273369,0.03 45494,0.0157786,0.1957133,0.0630427,0.0712409,0.1533796,0.2642019,0.18 98522,0.0027062,-0.0143475,0.0277284,0.2460999,0.0172859,-0.0735934,-0 .1345785,0.0525628,-0.4657417,0.0210202,-0.0178564,0.0132467,-0.395230 3,0.1386926,-0.0232047,0.0025328,-0.4801763,0.1829147,0.0074156,-0.070 6845,-0.0162484,0.2030697,-0.1812575,-0.0240461,-0.0235638,0.1002627,0 .2099325,-0.0345142,0.0656021,0.0088134,0.1133597,0.0938472,0.0312822, -0.0157287,0.3637927,0.2028072,-0.0222099,0.0601575,-0.0041266,0.12914 08,0.0958835,0.0781432,0.0646429,0.2706519,-0.6355277,0.4045007,-0.075 5223,0.1297616,-0.8745569,0.0246099,0.1294984,-0.2996246,-0.5421781,1. 1085462,-0.6621545,0.0539439,-0.3992199,1.7738322,-0.0694503,-0.201035 5,0.2078907,0.953243,-0.4774089,0.2690658,0.0206965,0.2680401,-0.91778 3,0.0240231,0.0613177,0.0859933,-0.4622329|Polar=40.9787463,15.3626263 ,133.2622814,11.297389,-4.503029,110.1220581|HyperPolar=-34.6788502,19 .03683,-10.1751895,-80.0628169,12.5161576,-15.6644733,44.5788137,-4.26 67777,4.0960643,10.807846|PG=C01 [X(C8H8O2S1)]|NImag=0||0.21942374,0.2 1939244,0.77542010,0.05567723,0.00360558,0.50680683,-0.06712452,-0.001 62711,0.01290136,0.23670657,-0.00172314,-0.11175007,0.08984712,0.23089 245,0.80487647,0.01307446,0.08989403,-0.19107881,0.06762409,0.01629411 ,0.57033779,0.00642757,0.00116585,-0.00327628,-0.07885054,-0.01169746, -0.04302594,0.20097877,0.00270504,0.00977982,0.01014516,-0.01530537,-0 .08462542,-0.06957487,0.14111991,0.62310549,-0.00656851,0.00051465,-0. 04005384,-0.03463840,-0.04526103,-0.20117735,0.03748704,-0.16265222,0. 78592496,-0.00065392,-0.00269598,-0.00123635,0.00100566,-0.01250457,-0 .00814956,-0.08948722,-0.05815147,-0.00639116,0.18665585,-0.00345536,- 0.00936667,-0.00044881,-0.01114545,-0.01816096,-0.01786498,-0.05834865 ,-0.22613253,-0.02444773,0.13111087,0.59318985,0.00057927,0.00483552,- 0.00696457,-0.01120105,-0.02750538,-0.00641628,-0.00589345,-0.02265788 ,-0.05384476,0.02668198,-0.18454169,0.72483845,-0.00214064,-0.01825029 ,-0.01349510,-0.00337739,0.00078771,0.00055842,0.00344742,-0.01099230, 0.00800052,-0.06181854,-0.02712633,0.03330715,0.18535651,-0.01606060,- 0.02646370,-0.03290558,-0.00019104,-0.00460016,0.00064976,-0.01187007, -0.04089464,0.02973423,-0.02235275,-0.22623818,0.24018463,0.13084746,0 .58262767,-0.01884920,-0.04840144,-0.00906076,0.00282410,0.00767367,-0 .00239707,0.00940652,0.03398040,-0.01024806,0.02275274,0.20969392,-0.3 8966741,0.03796154,-0.15383232,0.74578188,-0.11233612,-0.14984228,-0.0 2137475,0.00127110,-0.01706997,0.00767196,-0.00392526,-0.00141637,0.00 250453,0.00718830,0.00749599,-0.01111191,-0.07994095,-0.02159800,-0.03 950669,0.21886996,-0.15444568,-0.48680459,-0.05549547,-0.01639176,-0.0 5203733,0.02402380,-0.00031420,-0.00691766,0.00523330,0.00512807,0.021 29652,-0.00063666,-0.01548560,-0.09222977,-0.04573808,0.21396839,0.754 65846,-0.01058609,-0.02371720,-0.07479166,0.00604421,0.01857639,0.0036 2380,0.00008237,-0.00154874,0.00102391,-0.00564779,0.01477677,-0.06698 471,-0.05363844,-0.08667171,-0.22796328,0.06786886,0.02231753,0.537558 14,-0.05309614,-0.01550530,-0.04186318,0.00674177,-0.00023096,-0.00113 697,0.00108543,-0.00052902,0.00016871,-0.00000822,0.00003851,0.0001143 1,0.00703534,-0.00344289,-0.00109072,0.00053224,-0.01235298,-0.0115806 6,0.04133545,-0.01547670,-0.05985747,-0.06144107,0.00160606,0.00515689 ,0.01509009,-0.00058994,-0.00108603,0.00146840,0.00005698,-0.00000418, 0.00020508,-0.00344223,-0.00176965,0.00024284,-0.01426054,-0.02320249, -0.02772895,0.03156824,0.08353865,-0.04210773,-0.06202991,-0.18082823, -0.00532339,0.00289164,-0.03578527,0.00034682,0.00206802,-0.00100181,0 .00015376,0.00009629,0.00034109,-0.00124342,0.00000494,0.00039794,-0.0 0697997,-0.01454476,-0.00749788,0.05454232,0.07098179,0.22538687,0.000 91863,-0.00046060,-0.00083472,-0.00008983,0.00011306,0.00001788,0.0074 7228,-0.00283278,-0.00121808,0.00362217,-0.00807947,0.00354281,-0.0609 6089,-0.05503494,-0.00140416,0.00183013,-0.01211251,-0.00685391,-0.000 40935,0.00000940,0.00002540,0.05023564,-0.00045265,0.00018816,-0.00067 863,0.00011232,0.00018270,0.00006671,-0.00278686,-0.00023609,0.0012133 8,-0.01006974,-0.02934613,0.01433717,-0.05509893,-0.19996152,-0.007032 38,-0.01014583,-0.01701939,-0.01299512,0.00006586,-0.00018377,-0.00011 725,0.07701194,0.24589244,-0.00081149,-0.00060467,-0.00277547,0.000030 49,0.00002793,-0.00001573,-0.00100956,0.00153674,-0.00183809,0.0079124 2,0.02741605,-0.00426098,-0.00129122,-0.00688944,-0.03420927,-0.011358 63,-0.02603996,-0.00963797,-0.00009318,-0.00045686,-0.00001445,0.00607 630,0.00455540,0.05338573,0.00294506,-0.01209753,0.00702882,0.00723241 ,-0.00343367,-0.00120135,-0.00011597,0.00004387,0.00001459,0.00081652, -0.00078628,-0.00093962,0.00637361,0.00126457,-0.00756346,-0.04255602, -0.00737495,0.01377479,-0.00230138,0.00048651,0.00041327,0.00007584,0. 00011336,-0.00034835,0.02858913,-0.01009872,-0.03382744,0.02301319,-0. 00334525,-0.00144918,0.00027216,0.00002996,0.00003768,-0.00013647,-0.0 0077889,-0.00051166,-0.00131195,-0.00070180,0.00628609,-0.00274480,-0. 00739638,-0.10410009,0.08864757,0.00049397,-0.00094389,-0.00028932,0.0 0001989,0.00050635,-0.00080038,0.02145441,0.13429473,0.00258910,0.0097 4749,0.00100236,-0.00137888,0.00003336,-0.00042243,-0.00000216,-0.0001 1283,0.00017665,-0.00094234,-0.00134830,-0.00205794,-0.00318236,0.0103 1300,-0.03719719,0.01379584,0.08863593,-0.14849724,0.00038907,-0.00038 944,0.00094511,-0.00012910,-0.00017890,-0.00039842,-0.01134926,-0.1067 3669,0.18636788,0.00185172,-0.01676459,0.00781255,-0.11734779,-0.16009 779,-0.02374599,-0.00185609,-0.01348410,-0.01440177,0.00036971,-0.0012 3758,-0.00053173,-0.00013620,-0.00006983,-0.00139934,0.00162368,0.0017 3046,0.00142075,-0.00041198,-0.00003591,0.00016303,-0.00009640,0.00010 762,0.00003703,-0.00024015,0.00004652,-0.00003948,0.21358797,-0.016750 44,-0.05257942,0.02510406,-0.16037690,-0.49183819,-0.06081087,-0.01415 464,-0.02182438,-0.03400819,-0.00111377,-0.00214589,-0.00006737,-0.000 47940,0.00020905,-0.00378990,0.00209649,0.00462160,0.00560422,-0.00010 331,-0.00109132,0.00088571,0.00008240,0.00010780,0.00003581,-0.0000270 8,-0.00018250,-0.00039213,0.21987455,0.74341813,0.00796410,0.02562464, 0.00045419,-0.02326153,-0.05938620,-0.07559746,-0.01253408,-0.02843143 ,-0.01308398,-0.00087105,-0.00137719,-0.00251545,-0.00042171,-0.000706 23,-0.00051303,0.00051036,0.00274523,-0.00262940,0.00030538,0.00126951 ,-0.00140421,0.00009125,0.00016575,0.00005143,0.00014653,0.00023042,0. 00033535,0.05637067,0.03268011,0.42994049,-0.00355212,0.00054438,0.000 52851,0.00047531,-0.01181203,-0.01208485,0.00697884,-0.00340955,-0.001 06101,-0.00052138,0.00010205,-0.00007135,-0.00019790,0.00003562,-0.000 03564,-0.00000387,0.00017041,-0.00012805,0.00037332,-0.00032103,0.0001 8692,0.00005984,-0.00004160,-0.00001458,0.00033936,-0.00013806,0.00001 771,-0.05394582,-0.01609563,-0.04302659,0.04228586,0.00057695,-0.00199 189,-0.00038399,-0.01409380,-0.02168418,-0.02860263,-0.00337636,-0.001 39948,0.00043880,0.00007711,-0.00024062,-0.00039028,0.00001685,-0.0000 7452,-0.00008166,0.00007839,0.00022754,-0.00026423,-0.00029111,-0.0006 4850,0.00064630,-0.00003126,-0.00001790,0.00000129,-0.00011966,-0.0000 0411,0.00013859,-0.01563606,-0.06009793,-0.05966245,0.03207470,0.08040 236,0.00048090,-0.00039200,0.00052613,-0.00669162,-0.01370634,-0.00688 891,-0.00147477,-0.00023678,-0.00018920,0.00012255,0.00004472,-0.00002 569,-0.00001918,-0.00004578,-0.00013264,0.00010463,0.00036926,-0.00037 197,0.00011910,0.00044436,0.00018687,-0.00003858,-0.00006713,-0.000031 84,-0.00004566,-0.00004804,0.00019354,-0.04396683,-0.06225520,-0.18595 236,0.05638122,0.07683196,0.21570210,0.00720222,-0.00348961,-0.0012762 4,0.00316746,-0.01323685,0.00718373,-0.00310507,0.00043683,0.00031175, 0.00009694,0.00001079,0.00004399,0.00030178,-0.00004802,-0.00004699,-0 .00017305,-0.00002459,0.00019560,-0.00007201,0.00003622,-0.00002403,-0 .00000305,-0.00002516,-0.00000683,-0.00073127,0.00020879,0.00011425,-0 .04343169,-0.01210691,0.01764062,0.00804934,0.00059481,-0.00502574,0.0 2848212,-0.00354823,-0.00146531,0.00002607,-0.01101717,-0.03412278,0.0 2204124,0.00038916,-0.00183535,-0.00064478,0.00006369,0.00013523,0.000 20467,-0.00010196,0.00006552,-0.00002986,0.00008484,-0.00011480,0.0002 6562,0.00003646,0.00005355,-0.00007747,-0.00002701,-0.00006190,-0.0000 2376,0.00022116,-0.00021875,0.00004514,-0.01237765,-0.11537061,0.09203 224,-0.00118270,0.00557124,-0.00084177,0.02805054,0.14792256,-0.001214 95,0.00006136,-0.00004676,0.00190719,0.00737012,0.00311329,0.00052186, -0.00050461,0.00035025,-0.00009911,-0.00004708,-0.00008452,0.00009183, 0.00026851,0.00006771,-0.00004877,-0.00030801,0.00045453,-0.00001794,- 0.00004946,-0.00005562,-0.00000430,-0.00000792,0.00001190,0.00011304,0 .00004509,-0.00017714,0.01826315,0.09362686,-0.14179525,-0.00080927,0. 01122481,-0.02309387,-0.01850009,-0.11151665,0.16143914,0.00055550,-0. 00057806,-0.00080802,0.00494362,0.00279573,-0.00635528,-0.06093277,-0. 01933254,0.02476904,0.00303428,-0.01356691,0.00908437,0.00021037,-0.00 145547,-0.00068659,0.00017356,0.00023523,-0.00010012,-0.00012591,0.000 15986,-0.00018040,-0.00018746,0.00006342,0.00020544,-0.00012110,0.0000 1754,0.00008031,0.00061383,-0.00115849,-0.00241104,-0.00031075,0.00021 493,0.00009113,-0.00029497,-0.00044322,-0.00058749,0.16706661,-0.00085 784,-0.00118838,-0.00054022,0.00368361,0.01290920,0.00593869,-0.019046 44,-0.20727959,0.22289790,-0.01342113,-0.04594561,0.03173520,-0.001995 87,-0.00286200,-0.00420995,0.00072120,0.00165796,0.00068916,0.00002462 ,0.00012512,-0.00051687,0.00022436,0.00013198,0.00052137,0.00003513,-0 .00002920,0.00004004,-0.00207747,-0.00279018,-0.00427483,0.00009173,0. 00001940,-0.00030230,-0.00051110,-0.00118493,-0.00082617,0.10617854,0. 51597434,-0.00038102,0.00075555,-0.00340361,-0.00844212,0.00049837,-0. 05481045,0.02403569,0.22044956,-0.41450189,0.00904630,0.03185686,-0.00 737265,0.00016585,-0.00182444,0.00640350,-0.00113116,-0.00218743,-0.00 264706,0.00010842,0.00042897,-0.00038436,0.00001987,-0.00007155,-0.000 03759,0.00000844,-0.00010100,0.00021231,-0.00003691,0.00264363,-0.0053 6954,0.00021881,0.00031434,0.00028331,-0.00039444,-0.00067505,-0.00108 893,0.01758231,-0.19255197,0.70339669,0.00005753,-0.00006707,-0.000089 84,-0.00287328,0.00112726,0.00060993,0.00478970,-0.00720333,0.00310599 ,0.00753508,-0.00277833,-0.00089885,-0.00014220,0.00019811,-0.00003013 ,0.00029646,-0.00010546,0.00008008,-0.00006371,0.00004114,0.00004952,- 0.00074783,0.00017670,0.00010107,0.00000884,-0.00000145,0.00000490,-0. 00011836,-0.00010320,-0.00033191,0.00029185,-0.00007842,0.00009758,0.0 0032008,0.00004837,0.00019802,-0.06079335,-0.05603312,0.00298542,0.046 86869,-0.00007225,-0.00009058,-0.00026284,0.00107242,-0.00038059,0.000 95214,-0.00916247,-0.02653630,0.01442523,-0.00279135,0.00001476,0.0017 1631,0.00015015,0.00015802,-0.00019221,-0.00007917,0.00005589,0.000279 13,0.00005674,0.00004818,0.00008926,0.00017635,-0.00029518,-0.00003093 ,0.00000186,-0.00001112,0.00004254,-0.00009884,-0.00039866,-0.00008234 ,-0.00000793,0.00010980,0.00039090,0.00018032,0.00063988,0.00040561,-0 .05593418,-0.20581857,0.00545887,0.07464902,0.24463647,0.00001336,-0.0 0002165,0.00010672,0.00052557,0.00076050,-0.00121710,0.00844151,0.0294 1310,-0.00595270,-0.00104461,0.00149567,-0.00180533,0.00024332,0.00053 711,0.00005392,-0.00005351,-0.00006251,0.00022163,0.00000578,-0.000034 33,0.00004400,0.00009713,-0.00002780,-0.00008306,0.00000240,0.00002976 ,-0.00005392,-0.00024221,0.00011568,-0.00210869,-0.00004907,-0.0000624 2,0.00010359,-0.00014033,-0.00051876,0.00059610,0.00222979,0.00345025, -0.03413997,-0.00221890,-0.01678952,0.04612703,-0.00048772,0.00017424, 0.00016001,0.00730424,-0.00269257,-0.00114939,0.00626635,0.00023598,-0 .00193320,-0.00329105,0.00125581,0.00067505,-0.00010295,-0.00013652,0. 00004977,-0.00018297,0.00002905,-0.00002166,0.00023230,-0.00009739,-0. 00004967,0.00036621,-0.00006008,-0.00002995,0.00006610,-0.00001256,-0. 00004028,-0.00032031,0.00026694,0.00004315,-0.00052495,0.00014869,-0.0 0002781,0.00027009,-0.00016213,0.00008843,-0.05266513,-0.01571365,-0.0 4301145,0.00478125,-0.00810139,-0.00778719,0.03816887,0.00022754,-0.00 001720,0.00029302,-0.00272720,-0.00008483,0.00106003,0.00215886,0.0072 2115,0.01450053,0.00125795,-0.00071590,0.00096906,-0.00003397,-0.00013 999,0.00001235,0.00004548,-0.00004823,-0.00001972,-0.00008861,-0.00001 737,0.00005549,-0.00010308,0.00008524,0.00004031,-0.00002471,0.0000171 2,-0.00004067,0.00013562,0.00011086,-0.00015177,0.00013906,-0.00009322 ,-0.00018181,-0.00007841,-0.00004040,0.00024194,-0.01602945,-0.0610671 3,-0.06432866,-0.00983537,-0.01221970,-0.01818429,0.02468301,0.0673417 0,-0.00001232,-0.00011571,-0.00024728,-0.00085359,0.00172944,-0.001851 72,-0.00712853,-0.00004169,-0.04166353,0.00077856,0.00104460,-0.001302 89,-0.00022731,-0.00063588,0.00018976,-0.00003458,-0.00012993,-0.00023 444,-0.00004971,0.00003064,-0.00015868,0.00004080,0.00023001,0.0000951 5,-0.00000915,0.00003985,-0.00007313,0.00021933,0.00042480,0.00027643, 0.00000553,-0.00011182,-0.00028033,-0.00007816,-0.00021493,0.00024980, -0.04235253,-0.06204031,-0.18625603,-0.00367538,-0.00624006,-0.0017949 9,0.05255622,0.06510916,0.23283534,-0.00000183,0.00010284,0.00013656,0 .00083433,-0.00120661,0.00017918,0.00139819,-0.01191685,-0.00983329,-0 .05356062,-0.01372015,-0.04169845,0.00613031,0.00005682,-0.00234706,0. 00729957,-0.00265748,-0.00085013,-0.00083471,0.00026072,0.00003443,-0. 00203678,0.00101587,0.00058808,-0.00036294,0.00020011,0.00008925,-0.00 017110,0.00009241,-0.00021442,0.00021512,-0.00014063,-0.00007159,-0.00 006801,0.00000462,0.00004971,-0.00067150,-0.00054129,-0.00004075,-0.00 006312,-0.00000365,-0.00002772,0.00040748,-0.00032520,0.00023336,0.041 76090,0.00004153,0.00007202,0.00015427,-0.00114510,-0.00242827,0.00067 079,-0.01349638,-0.02134998,-0.02340088,-0.01412572,-0.05608687,-0.057 78858,0.00186817,0.00573188,0.01452503,-0.00267297,-0.00004615,0.00168 847,0.00025909,-0.00013168,-0.00017685,0.00102876,0.00009746,0.0007610 1,0.00022776,0.00013334,0.00019787,-0.00007869,-0.00007594,-0.00069691 ,-0.00013440,-0.00009425,-0.00003070,0.00003885,0.00000364,0.00005197, -0.00063667,-0.00218479,-0.00019199,0.00003352,0.00004321,-0.00007381, -0.00032618,-0.00068791,0.00065749,0.02863462,0.07775115,0.00014448,0. 00031951,0.00042904,-0.00004038,0.00017365,0.00063486,-0.00580175,-0.0 1178674,-0.00369622,-0.04181457,-0.05668230,-0.18088202,-0.00686209,0. 00177367,-0.04134744,-0.00093646,0.00181866,-0.00169852,0.00009188,-0. 00007992,-0.00023781,0.00060450,0.00070125,-0.00028293,-0.00001785,-0. 00009951,-0.00037289,0.00008777,0.00027097,-0.00007987,-0.00006447,-0. 00005345,-0.00007069,0.00000134,-0.00009459,0.00009619,0.00003284,0.00 024504,-0.00021557,-0.00001489,-0.00012181,-0.00006898,0.00017972,0.00 054893,0.00032795,0.05334432,0.06357914,0.22706300,0.00000258,-0.00021 037,-0.00025391,-0.00006671,-0.00002892,-0.00009047,-0.00003099,-0.000 01764,-0.00003873,-0.00113738,0.00014853,-0.00187674,0.00021245,0.0001 6913,-0.00033846,0.00013004,0.00006943,0.00017194,-0.00001054,0.000071 44,0.00018817,-0.00017955,-0.00026033,0.00003330,-0.00006307,-0.000046 38,0.00006895,0.00008514,-0.00041041,-0.00013097,-0.00000625,0.0001094 8,0.00020829,-0.00006437,0.00020161,-0.00016083,-0.00113831,-0.0013175 5,-0.00135653,-0.00008298,0.00012413,-0.00011154,0.00125039,0.00126726 ,0.00087448,0.00067950,-0.00017025,0.00185456,0.17833126,0.00000260,0. 00012395,0.00011544,0.00010340,0.00003158,0.00038278,-0.00002099,-0.00 023267,-0.00014344,0.00063532,0.00008456,0.00110147,0.00011967,0.00028 953,-0.00008863,0.00002518,0.00014418,0.00001441,0.00001125,-0.0000257 3,-0.00008328,-0.00010434,-0.00007027,-0.00018233,0.00000552,-0.000013 33,0.00004266,-0.00015034,0.00019721,-0.00014583,0.00004319,-0.0000430 1,0.00001368,0.00008852,-0.00006949,0.00005529,-0.00125032,0.00064586, -0.00041390,0.00025379,-0.00025873,0.00002120,0.00065066,-0.00028647,0 .00029003,-0.00104367,-0.00055439,-0.00126628,-0.21192521,0.27040364,- 0.00008257,-0.00005572,-0.00008797,0.00000867,-0.00003306,-0.00013153, -0.00004045,-0.00003363,-0.00012341,-0.00126574,0.00048613,-0.00057413 ,-0.00003207,0.00012459,-0.00008703,0.00000741,0.00001537,0.00006838,0 .00004841,0.00000796,0.00008130,0.00006198,-0.00016662,-0.00000166,0.0 0003877,-0.00004580,0.00002801,-0.00017384,-0.00007539,0.00003080,0.00 006106,0.00002338,0.00004026,0.00007616,0.00003020,-0.00005092,-0.0006 5266,-0.00007401,0.00071467,0.00014997,0.00000967,-0.00010424,-0.00017 229,-0.00025577,-0.00088164,0.00044747,-0.00006385,-0.00023361,-0.1249 5994,0.14843978,0.09479305,0.00000209,0.00023296,0.00033726,0.00002819 ,0.00003954,-0.00018879,-0.00064203,0.00012029,-0.00012397,0.00013626, 0.00019615,0.00029514,-0.00033497,-0.00043668,0.00040459,-0.00014742,- 0.00013243,-0.00026240,-0.00000224,-0.00009454,-0.00025078,0.00019426, 0.00035763,-0.00001975,0.00006983,0.00007468,-0.00014253,0.00004197,0. 00051789,0.00031946,-0.00003828,-0.00015605,-0.00035518,-0.00000626,-0 .00027564,0.00020920,0.00123993,0.00016326,0.00093352,-0.00025469,0.00 002476,0.00009505,-0.00188738,-0.00063691,-0.00053660,-0.00095756,0.00 065519,-0.00096358,-0.17204696,0.19296905,0.12626459,0.20187693,-0.000 05460,-0.00036819,-0.00038395,-0.00018361,-0.00002508,-0.00072278,0.00 014774,0.00028494,0.00039744,-0.00100632,0.00040226,-0.00088577,-0.000 04755,-0.00001373,-0.00015984,-0.00002693,-0.00017730,0.00024340,0.000 00991,0.00009873,0.00028625,0.00013449,-0.00015398,0.00020276,0.000016 62,-0.00000689,-0.00001395,0.00027942,-0.00075546,0.00017962,-0.000063 46,0.00018307,0.00018484,-0.00019320,0.00033222,-0.00030177,0.00009190 ,-0.00191907,-0.00039871,-0.00034308,0.00057040,-0.00015216,0.00040812 ,0.00116985,0.00017481,0.00193176,-0.00034434,0.00150152,0.21397156,-0 .24914463,-0.15750126,-0.31541249,0.73980880,0.00015313,-0.00004436,0. 00001690,-0.00006491,0.00003807,0.00010074,-0.00015057,0.00000366,-0.0 0013102,0.00008158,-0.00022311,-0.00045413,0.00012563,-0.00008122,-0.0 0008366,0.00009417,-0.00003940,0.00002810,-0.00010157,0.00002205,-0.00 001847,-0.00012785,0.00009642,0.00005082,-0.00009324,0.00006004,-0.000 02302,0.00034305,-0.00001529,-0.00005769,-0.00011423,-0.00000310,0.000 00776,-0.00015416,-0.00001335,0.00003179,0.00019869,-0.00012351,-0.001 12965,-0.00018557,-0.00011427,0.00019545,0.00049321,0.00030491,0.00103 481,-0.00007877,0.00017358,0.00067642,0.11875597,-0.13352713,-0.090294 31,-0.11584984,0.10949628,0.09453097,0.00000644,-0.00002404,-0.0000740 3,0.00001827,-0.00002079,0.00020923,0.00010082,-0.00006959,-0.00015364 ,0.00001786,-0.00011509,-0.00010087,0.00008423,0.00012570,-0.00010104, 0.00004967,0.00006695,0.00003075,0.00000060,0.00002162,0.00005573,-0.0 0006323,-0.00008367,-0.00000058,-0.00002436,-0.00002659,0.00005683,-0. 00009824,-0.00005057,-0.00018824,0.00003320,0.00003124,0.00011133,0.00 005991,0.00003519,0.00000036,-0.00059676,0.00039268,-0.00031016,0.0001 9010,-0.00018445,0.00002115,0.00034974,-0.00003211,0.00024948,0.000003 27,-0.00000119,0.00017453,-0.00586235,0.01958490,0.00021416,-0.0272734 6,0.10033901,-0.00332330,0.03300419,0.00005012,0.00018650,0.00023651,0 .00008009,0.00003030,0.00023918,-0.00014606,-0.00007777,-0.00012865,0. 00068167,-0.00022878,0.00049706,-0.00003387,-0.00011975,0.00017232,-0. 00000732,0.00003509,-0.00015668,-0.00002055,-0.00005895,-0.00016986,-0 .00001492,0.00015425,-0.00007040,-0.00000713,0.00002306,-0.00002386,-0 .00006551,0.00048550,-0.00001206,0.00000514,-0.00012364,-0.00017160,0. 00006807,-0.00023925,0.00020994,0.00062791,0.00080509,0.00033823,0.000 02082,-0.00026729,0.00010369,-0.00055022,-0.00052752,-0.00020028,-0.00 074434,0.00015211,-0.00074770,-0.00174363,-0.02122321,0.00916655,0.121 79231,-0.48994392,0.02399177,-0.11999002,0.51094195,-0.00006219,0.0000 2431,-0.00000291,0.00002990,-0.00002279,-0.00002106,0.00001559,-0.0000 1516,0.00002971,-0.00006759,0.00006982,0.00003372,-0.00004173,0.000002 57,0.00001194,-0.00002122,0.00002289,-0.00002453,0.00004040,-0.0000115 9,0.00000382,0.00003281,-0.00002291,-0.00000739,0.00002729,-0.00002406 ,0.00001216,-0.00017884,0.00002301,0.00001850,0.00005915,-0.00000357,- 0.00000578,0.00007958,0.00000593,-0.00001779,-0.00013988,-0.00005765,0 .00034662,0.00006321,0.00006419,-0.00011940,-0.00002246,0.00002721,-0. 00026415,0.00006007,-0.00003598,-0.00004078,0.00716203,-0.01462531,-0. 00318530,-0.01016549,0.04785536,-0.00448318,0.00312887,-0.03327684,0.0 0771644||0.00034955,0.00049064,0.00111190,-0.00102806,-0.00028939,-0.0 0176429,0.00055443,0.00003909,0.00122490,0.00024711,-0.00081350,0.0012 8061,0.00004090,0.00032765,-0.00055087,-0.00075240,-0.00041497,-0.0007 7086,0.00003965,-0.00004664,-0.00003752,0.00002859,0.00003027,-0.00003 191,0.00018601,-0.00009966,0.00023155,-0.00084437,-0.00043267,-0.00186 450,0.00109764,0.00103643,0.00249512,0.00003325,-0.00019480,-0.0002443 5,0.00046036,0.00055069,-0.00062174,-0.00019008,0.00004283,0.00011131, -0.00035369,0.00002303,-0.00024163,-0.00022729,-0.00023360,-0.00052983 ,0.00203198,-0.00262901,-0.00149881,-0.00161335,0.00225744,0.00154740, -0.00006025,0.00035615,0.00015355|||@ THE UNDERLYING PHYSICAL LAWS NECESSARY FOR THE MATHEMATICAL THEORY OF A LARGE PART OF PHYSICS AND THE WHOLE OF CHEMISTRY ARE THUS COMPLETELY KNOWN, AND THE DIFFICULTY IS ONLY THAT THE EXACT APPLICATION OF THESE LAWS LEADS TO EQUATIONS MUCH TOO COMPLICATED TO BE SOLUBLE. -- P. A. M. DIRAC, 1929 Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 28 08:48:39 2016.