Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2840. 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-OUTER-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 -0.63898 -0.46326 0. C 0.15568 0.53532 0.73636 C -0.2475 1.95963 0.59431 C -1.47448 2.2376 -0.1722 C -2.17038 1.26319 -0.78871 C -1.73149 -0.12526 -0.71151 H -0.30292 -1.49765 0.07172 H -1.78833 3.28071 -0.2209 H -3.07407 1.47116 -1.35874 H -2.32299 -0.8663 -1.24708 C 1.19061 0.1453 1.49918 H 1.79777 0.82282 2.08168 H 1.49575 -0.88513 1.6093 C 0.46263 2.97167 1.11987 H 0.18372 4.01033 1.01639 H 1.37935 2.83875 1.67649 O 3.10712 2.38595 -1.02997 S 3.32492 0.99731 -1.09306 O 4.12694 0.04679 -0.43378 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 -0.638978 -0.463259 0.000000 2 6 0 0.155683 0.535323 0.736361 3 6 0 -0.247498 1.959632 0.594310 4 6 0 -1.474479 2.237598 -0.172202 5 6 0 -2.170382 1.263192 -0.788706 6 6 0 -1.731492 -0.125257 -0.711512 7 1 0 -0.302920 -1.497648 0.071717 8 1 0 -1.788333 3.280706 -0.220897 9 1 0 -3.074074 1.471162 -1.358738 10 1 0 -2.322990 -0.866300 -1.247077 11 6 0 1.190614 0.145300 1.499179 12 1 0 1.797771 0.822817 2.081684 13 1 0 1.495747 -0.885127 1.609297 14 6 0 0.462633 2.971666 1.119875 15 1 0 0.183724 4.010335 1.016393 16 1 0 1.379351 2.838751 1.676492 17 8 0 3.107118 2.385947 -1.029970 18 16 0 3.324920 0.997310 -1.093064 19 8 0 4.126937 0.046786 -0.433781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473390 0.000000 3 C 2.525245 1.487075 0.000000 4 C 2.832374 2.525996 1.473190 0.000000 5 C 2.438829 2.875101 2.468856 1.346784 0.000000 6 C 1.346879 2.468630 2.873008 2.437211 1.458209 7 H 1.089972 2.187474 3.496994 3.922259 3.442380 8 H 3.922637 3.497523 2.187229 1.090389 2.130430 9 H 3.393796 3.961890 3.470236 2.134010 1.088507 10 H 2.133903 3.470215 3.960337 3.392567 2.183604 11 C 2.442393 1.343536 2.485710 3.778087 4.216680 12 H 3.453280 2.142195 2.772680 4.217727 4.917246 13 H 2.706447 2.139033 3.487371 4.663410 4.879159 14 C 3.777086 2.485371 1.343397 2.441458 3.673463 15 H 4.660787 3.486390 2.137636 2.702775 4.043142 16 H 4.217528 2.772542 2.142569 3.453027 4.600021 17 O 4.817888 3.905855 3.751463 4.663561 5.401000 18 S 4.363546 3.688399 4.066382 5.041877 5.510143 19 O 4.812718 4.168784 4.883813 6.020294 6.423539 6 7 8 9 10 6 C 0.000000 7 H 2.130193 0.000000 8 H 3.441587 5.012459 0.000000 9 H 2.184029 4.305732 2.494447 0.000000 10 H 1.088965 2.493692 4.305411 2.457707 0.000000 11 C 3.674106 2.639616 4.654412 5.302185 4.572818 12 H 4.599618 3.719869 4.919678 5.999311 5.560075 13 H 4.047051 2.444286 5.611501 5.936716 4.768855 14 C 4.214154 4.653975 2.638185 4.572016 5.300202 15 H 4.874098 5.609556 2.439724 4.764652 5.931988 16 H 4.915816 4.920335 3.718820 5.560208 5.998499 17 O 5.460742 5.284353 5.041888 6.257161 6.333271 18 S 5.193557 4.554421 5.667444 6.422012 5.949425 19 O 5.867531 4.718521 6.744922 7.398578 6.564811 11 12 13 14 15 11 C 0.000000 12 H 1.080269 0.000000 13 H 1.080284 1.797621 0.000000 14 C 2.943157 2.706516 4.022650 0.000000 15 H 4.023108 3.728306 5.102792 1.080431 0.000000 16 H 2.705871 2.098392 3.726303 1.080676 1.799405 17 O 3.884595 3.720236 4.501352 3.458063 3.920774 18 S 3.464232 3.527273 3.767253 4.121634 4.836862 19 O 3.516821 3.514940 3.459161 4.939220 5.775954 16 17 18 19 16 H 0.000000 17 O 3.242706 0.000000 18 S 3.853126 1.407029 0.000000 19 O 4.449444 2.620524 1.407615 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.546528 -1.571852 0.139023 2 6 0 -0.855642 -0.475081 0.839487 3 6 0 -1.264465 0.912345 0.494083 4 6 0 -2.403084 1.067746 -0.427700 5 6 0 -3.009578 0.011148 -1.001803 6 6 0 -2.558663 -1.346789 -0.720635 7 1 0 -1.203150 -2.581672 0.363510 8 1 0 -2.727107 2.089425 -0.628027 9 1 0 -3.847634 0.128219 -1.686495 10 1 0 -3.074350 -2.159545 -1.229889 11 6 0 0.094444 -0.747827 1.749451 12 1 0 0.621540 0.007474 2.313960 13 1 0 0.402756 -1.750364 2.008055 14 6 0 -0.634354 1.996671 0.975656 15 1 0 -0.917484 3.008896 0.725522 16 1 0 0.216874 1.953057 1.640014 17 8 0 2.242337 1.254122 -0.793940 18 16 0 2.489174 -0.125999 -0.675318 19 8 0 3.228787 -0.973831 0.170574 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5420594 0.5490230 0.5038609 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 321.7725039817 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) = -0.133226944974E-01 A.U. after 21 cycles NFock= 20 Conv=0.36D-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=2.80D-01 Max=4.40D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.23D-02 Max=1.28D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.84D-02 Max=3.70D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.10D-03 Max=4.44D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.38D-03 Max=1.96D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.74D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.05D-04 Max=1.39D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.51D-05 Max=3.39D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=5.95D-06 Max=6.71D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.07D-06 Max=1.19D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=2.56D-07 Max=3.66D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=4.40D-08 Max=4.35D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.72D-09 Max=8.05D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 93.32 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 -- -1.19137 -1.12107 -1.08951 -1.01221 -0.98978 Alpha occ. eigenvalues -- -0.90251 -0.83552 -0.76681 -0.73922 -0.71930 Alpha occ. eigenvalues -- -0.62832 -0.60458 -0.59206 -0.56282 -0.54725 Alpha occ. eigenvalues -- -0.54392 -0.52769 -0.52329 -0.50563 -0.49242 Alpha occ. eigenvalues -- -0.48602 -0.44806 -0.44347 -0.44272 -0.42629 Alpha occ. eigenvalues -- -0.39973 -0.39778 -0.35532 -0.31865 Alpha virt. eigenvalues -- -0.02796 -0.01699 0.01382 0.03822 0.03927 Alpha virt. eigenvalues -- 0.09443 0.10843 0.14054 0.14338 0.15456 Alpha virt. eigenvalues -- 0.16790 0.18938 0.19704 0.19881 0.21178 Alpha virt. eigenvalues -- 0.21523 0.21835 0.21968 0.22294 0.22433 Alpha virt. eigenvalues -- 0.22805 0.22920 0.24068 0.30080 0.30887 Alpha virt. eigenvalues -- 0.31230 0.32340 0.35022 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.187391 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.932050 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.967365 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150199 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.155370 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.124220 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 0.847544 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849344 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851925 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854798 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.388320 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838132 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.837230 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.331138 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.842758 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840910 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.570424 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.854560 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.576323 Mulliken charges: 1 1 C -0.187391 2 C 0.067950 3 C 0.032635 4 C -0.150199 5 C -0.155370 6 C -0.124220 7 H 0.152456 8 H 0.150656 9 H 0.148075 10 H 0.145202 11 C -0.388320 12 H 0.161868 13 H 0.162770 14 C -0.331138 15 H 0.157242 16 H 0.159090 17 O -0.570424 18 S 1.145440 19 O -0.576323 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034935 2 C 0.067950 3 C 0.032635 4 C 0.000457 5 C -0.007294 6 C 0.020982 11 C -0.063682 14 C -0.014806 17 O -0.570424 18 S 1.145440 19 O -0.576323 APT charges: 1 1 C -0.226154 2 C 0.108780 3 C 0.001855 4 C -0.148544 5 C -0.207864 6 C -0.106199 7 H 0.173206 8 H 0.170881 9 H 0.182640 10 H 0.176474 11 C -0.484200 12 H 0.169155 13 H 0.223521 14 C -0.399254 15 H 0.218066 16 H 0.166699 17 O -0.564044 18 S 1.164699 19 O -0.619694 Sum of APT charges = 0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.052949 2 C 0.108780 3 C 0.001855 4 C 0.022336 5 C -0.025224 6 C 0.070275 11 C -0.091524 14 C -0.014490 17 O -0.564044 18 S 1.164699 19 O -0.619694 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0779 Y= 0.0190 Z= -1.5711 Tot= 1.9054 N-N= 3.217725039817D+02 E-N=-5.722865665766D+02 KE=-3.405843676954D+01 Exact polarizability: 81.879 -7.861 133.079 49.943 -6.728 65.010 Approx polarizability: 64.752 -9.175 112.452 42.928 -8.203 53.754 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 --- -22.6585 -6.5999 -4.4763 -0.0946 -0.0174 0.0311 Low frequencies --- 2.8256 10.7108 17.8640 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 269.3533609 134.9175153 163.6341531 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 -- -22.5956 10.6541 17.7759 Red. masses -- 6.2105 6.9340 4.8640 Frc consts -- 0.0019 0.0005 0.0009 IR Inten -- 1.5220 0.4205 0.5941 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.02 0.07 0.16 0.02 0.05 0.21 0.06 -0.18 2 6 -0.04 -0.05 0.08 0.06 0.06 0.08 0.08 0.06 -0.07 3 6 0.03 -0.03 0.09 0.02 0.04 0.05 -0.06 0.05 0.05 4 6 0.17 0.03 -0.07 0.12 -0.02 -0.09 -0.15 0.02 0.16 5 6 0.16 0.07 -0.12 0.22 -0.06 -0.13 -0.05 0.00 0.08 6 6 0.01 0.04 -0.03 0.24 -0.04 -0.05 0.15 0.03 -0.12 7 1 -0.19 -0.04 0.13 0.17 0.04 0.12 0.36 0.07 -0.33 8 1 0.28 0.05 -0.14 0.10 -0.04 -0.15 -0.29 0.00 0.31 9 1 0.26 0.11 -0.23 0.29 -0.10 -0.23 -0.12 -0.02 0.15 10 1 -0.01 0.06 -0.05 0.31 -0.07 -0.07 0.24 0.03 -0.20 11 6 -0.05 -0.11 0.08 0.03 0.12 0.14 0.08 0.08 -0.06 12 1 -0.01 -0.14 0.08 -0.04 0.15 0.16 -0.02 0.08 0.03 13 1 -0.11 -0.12 0.08 0.06 0.14 0.17 0.18 0.09 -0.14 14 6 -0.03 -0.06 0.24 -0.11 0.08 0.13 -0.09 0.07 0.06 15 1 0.02 -0.05 0.25 -0.14 0.06 0.10 -0.19 0.06 0.15 16 1 -0.15 -0.11 0.39 -0.19 0.12 0.23 -0.02 0.09 -0.03 17 8 -0.06 -0.05 -0.36 -0.02 0.03 0.11 -0.04 -0.12 -0.15 18 16 -0.03 -0.01 -0.03 -0.18 -0.01 -0.04 -0.03 -0.10 0.04 19 8 0.00 0.19 0.15 -0.20 -0.18 -0.20 -0.02 0.02 0.15 4 5 6 A A A Frequencies -- 29.0880 32.4110 40.1305 Red. masses -- 6.8782 6.7138 5.2041 Frc consts -- 0.0034 0.0042 0.0049 IR Inten -- 0.7205 0.0108 0.2444 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 -0.06 0.07 -0.01 -0.07 -0.03 -0.02 0.04 2 6 -0.02 -0.05 0.05 0.08 -0.04 -0.02 0.11 -0.02 -0.10 3 6 0.03 -0.04 0.01 0.17 -0.03 -0.07 0.07 -0.02 -0.05 4 6 -0.04 -0.03 0.11 0.10 0.02 0.03 0.08 -0.01 -0.06 5 6 -0.03 -0.02 0.07 0.05 0.04 0.04 0.01 -0.01 0.02 6 6 0.06 -0.02 -0.05 0.06 0.03 -0.04 -0.08 -0.02 0.10 7 1 0.13 -0.03 -0.15 0.08 -0.02 -0.12 -0.09 -0.03 0.10 8 1 -0.11 -0.04 0.20 0.10 0.03 0.08 0.14 0.00 -0.12 9 1 -0.08 -0.02 0.14 0.00 0.07 0.10 0.01 0.00 0.02 10 1 0.11 -0.01 -0.12 0.05 0.05 -0.07 -0.18 -0.02 0.20 11 6 -0.17 -0.07 0.19 -0.02 -0.08 0.06 0.28 -0.02 -0.28 12 1 -0.25 -0.08 0.29 -0.04 -0.10 0.11 0.40 -0.02 -0.39 13 1 -0.20 -0.07 0.22 -0.09 -0.09 0.10 0.32 -0.02 -0.33 14 6 0.16 -0.06 -0.14 0.32 -0.05 -0.20 0.01 -0.02 0.03 15 1 0.20 -0.05 -0.17 0.39 -0.04 -0.24 -0.02 -0.02 0.07 16 1 0.24 -0.07 -0.23 0.40 -0.09 -0.30 -0.02 -0.02 0.07 17 8 0.28 0.13 -0.13 -0.35 -0.03 0.06 0.03 0.05 0.01 18 16 0.01 0.09 -0.06 -0.17 0.01 0.06 -0.06 0.03 0.03 19 8 -0.34 -0.04 0.11 0.00 0.12 0.03 -0.27 -0.01 0.17 7 8 9 A A A Frequencies -- 60.5033 195.3359 235.8816 Red. masses -- 20.2691 3.1900 20.1318 Frc consts -- 0.0437 0.0717 0.6600 IR Inten -- 36.0584 1.0898 51.4719 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.03 -0.12 -0.01 0.14 0.01 0.00 -0.01 2 6 -0.01 0.03 0.05 -0.09 -0.01 0.11 0.00 0.00 -0.01 3 6 -0.02 0.03 0.04 -0.10 -0.01 0.11 0.00 0.00 -0.01 4 6 0.01 0.02 0.01 -0.12 0.00 0.14 0.01 0.00 -0.01 5 6 0.05 0.01 -0.02 0.10 0.01 -0.13 -0.01 0.00 0.01 6 6 0.06 0.01 -0.01 0.10 0.01 -0.12 0.00 0.00 0.00 7 1 0.02 0.03 0.05 -0.27 -0.02 0.30 0.01 0.00 -0.01 8 1 0.00 0.01 0.00 -0.25 -0.01 0.30 0.01 0.00 -0.01 9 1 0.08 0.00 -0.06 0.22 0.02 -0.27 -0.02 0.00 0.02 10 1 0.08 0.01 -0.03 0.21 0.02 -0.25 -0.01 0.00 0.02 11 6 -0.03 0.04 0.08 0.10 0.00 -0.09 -0.02 0.00 0.02 12 1 -0.03 0.05 0.07 0.20 0.01 -0.19 -0.01 0.01 0.01 13 1 -0.02 0.05 0.08 0.17 0.01 -0.16 -0.03 0.01 0.05 14 6 -0.04 0.04 0.06 0.07 -0.01 -0.11 -0.01 0.00 0.02 15 1 -0.04 0.03 0.06 0.13 -0.01 -0.18 -0.02 0.00 0.04 16 1 -0.04 0.03 0.06 0.17 -0.01 -0.23 -0.01 0.00 0.02 17 8 -0.55 -0.12 0.27 0.01 0.00 0.00 0.36 0.00 0.48 18 16 0.44 0.00 -0.37 0.00 0.00 0.00 -0.23 -0.27 -0.38 19 8 -0.36 -0.05 0.27 0.00 0.01 0.00 0.12 0.53 0.25 10 11 12 A A A Frequencies -- 336.6575 387.2560 407.8224 Red. masses -- 2.5215 2.0994 2.3159 Frc consts -- 0.1684 0.1855 0.2269 IR Inten -- 0.0788 0.0317 9.7035 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.01 -0.06 0.00 0.07 -0.09 -0.04 0.07 2 6 -0.04 -0.02 -0.03 -0.07 0.00 0.08 0.12 -0.03 -0.14 3 6 -0.04 -0.02 -0.04 0.06 0.00 -0.07 0.15 -0.02 -0.13 4 6 -0.03 0.02 -0.02 0.06 0.00 -0.07 -0.03 -0.01 0.11 5 6 -0.03 -0.01 -0.01 -0.11 -0.01 0.13 0.04 0.02 -0.02 6 6 -0.01 -0.01 -0.02 0.11 0.01 -0.13 0.02 0.00 -0.05 7 1 0.00 -0.03 -0.01 -0.06 0.00 0.07 -0.32 -0.07 0.30 8 1 -0.03 0.02 -0.01 0.07 0.00 -0.09 -0.23 -0.02 0.37 9 1 -0.04 -0.02 0.01 -0.37 -0.03 0.44 -0.01 0.04 0.05 10 1 0.00 0.00 -0.05 0.38 0.03 -0.44 -0.03 0.02 -0.04 11 6 0.00 0.25 0.00 0.02 -0.01 -0.02 -0.04 0.04 0.04 12 1 -0.13 0.45 -0.13 0.22 -0.02 -0.19 0.04 0.11 -0.13 13 1 0.19 0.36 0.17 -0.08 -0.02 0.06 -0.26 0.06 0.37 14 6 0.13 -0.19 0.11 -0.02 0.01 0.02 -0.05 0.03 0.03 15 1 0.33 -0.10 0.27 0.09 0.01 -0.12 -0.37 0.01 0.30 16 1 0.11 -0.46 0.12 -0.19 0.02 0.24 0.06 0.11 -0.11 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 -- 420.4250 476.8089 553.5050 Red. masses -- 2.9436 4.5430 6.5237 Frc consts -- 0.3066 0.6085 1.1776 IR Inten -- 2.3971 0.6461 0.9331 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.06 0.07 0.16 0.10 -0.13 0.30 -0.12 2 6 -0.05 0.16 -0.09 0.18 0.06 0.07 0.10 0.07 0.10 3 6 -0.01 0.18 -0.05 -0.08 -0.08 -0.16 0.13 0.04 0.09 4 6 -0.07 -0.01 -0.01 -0.17 0.04 -0.11 0.05 -0.34 0.05 5 6 0.05 -0.11 0.02 -0.14 0.04 -0.13 -0.18 -0.12 -0.18 6 6 0.04 -0.12 0.02 0.09 0.16 0.07 -0.21 -0.08 -0.16 7 1 0.06 0.08 0.22 -0.05 0.12 0.11 -0.08 0.29 -0.14 8 1 -0.24 -0.07 -0.03 -0.16 0.06 0.02 0.01 -0.32 0.12 9 1 0.03 -0.18 0.01 -0.16 -0.12 -0.12 -0.14 0.13 -0.16 10 1 0.07 -0.16 0.07 0.16 0.05 0.16 -0.08 -0.24 -0.02 11 6 -0.11 -0.09 -0.10 0.11 -0.12 0.12 0.11 0.04 0.11 12 1 0.06 -0.30 0.01 0.26 -0.29 0.19 0.17 0.04 0.06 13 1 -0.35 -0.21 -0.23 -0.14 -0.21 0.07 0.06 0.04 0.16 14 6 0.13 0.03 0.12 -0.04 -0.19 -0.01 0.11 0.08 0.09 15 1 0.29 0.13 0.35 0.04 -0.12 0.23 0.18 0.07 0.00 16 1 0.15 -0.26 0.08 -0.02 -0.43 -0.05 0.04 0.08 0.18 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 -- 576.8293 598.2177 707.1902 Red. masses -- 1.0795 1.1208 2.6832 Frc consts -- 0.2116 0.2363 0.7906 IR Inten -- 12.1384 0.5852 0.2828 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.04 -0.01 -0.04 -0.02 0.00 0.01 2 6 -0.03 0.00 0.03 -0.03 0.00 0.02 0.18 0.01 -0.19 3 6 -0.03 0.00 0.04 0.01 0.00 -0.02 -0.17 0.00 0.21 4 6 0.02 0.00 -0.03 -0.03 0.01 0.03 0.01 0.00 -0.02 5 6 -0.02 -0.01 0.02 0.03 0.01 -0.02 -0.05 -0.01 0.05 6 6 0.00 0.00 0.00 -0.02 0.00 0.04 0.04 0.00 -0.05 7 1 0.13 0.02 -0.14 0.18 0.00 -0.19 -0.32 -0.03 0.35 8 1 0.18 0.01 -0.23 -0.09 0.01 0.10 0.29 0.02 -0.37 9 1 0.04 0.00 -0.06 0.10 0.00 -0.11 -0.04 0.00 0.05 10 1 0.09 0.00 -0.11 -0.05 0.00 0.06 0.04 0.00 -0.05 11 6 0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.02 12 1 0.25 0.01 -0.24 0.41 0.03 -0.43 0.05 0.02 -0.07 13 1 -0.22 -0.01 0.22 -0.39 -0.02 0.39 -0.30 -0.01 0.32 14 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 -0.02 15 1 -0.33 0.01 0.42 0.20 -0.01 -0.25 0.27 -0.01 -0.32 16 1 0.37 -0.01 -0.46 -0.21 0.00 0.26 -0.05 -0.01 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 19 20 21 A A A Frequencies -- 805.4064 818.2565 837.3517 Red. masses -- 1.2890 5.4307 3.4284 Frc consts -- 0.4926 2.1423 1.4163 IR Inten -- 71.1250 3.5968 0.4732 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.06 -0.13 0.17 -0.06 0.04 0.19 0.04 2 6 0.03 0.00 -0.05 0.11 0.06 0.05 -0.08 0.13 -0.07 3 6 0.04 0.00 -0.04 -0.07 -0.04 -0.10 0.01 -0.17 0.01 4 6 -0.05 -0.02 0.06 -0.03 0.22 0.02 0.13 -0.11 0.11 5 6 -0.06 0.00 0.02 0.24 -0.04 0.22 0.05 0.00 0.04 6 6 -0.02 0.02 0.05 -0.17 -0.25 -0.14 0.04 0.04 0.03 7 1 0.21 0.00 -0.24 0.08 0.22 -0.07 0.11 0.23 0.15 8 1 0.22 0.00 -0.24 -0.04 0.16 -0.18 0.25 -0.05 0.16 9 1 0.36 0.03 -0.48 0.36 0.08 0.05 0.07 0.15 0.05 10 1 0.40 0.05 -0.43 -0.08 -0.15 -0.33 0.13 -0.05 0.11 11 6 -0.01 0.00 -0.01 0.11 0.00 0.11 -0.12 0.10 -0.12 12 1 -0.13 0.00 0.10 0.15 -0.13 0.24 0.01 -0.12 0.01 13 1 0.04 0.00 -0.05 0.03 -0.05 0.01 -0.37 -0.05 -0.35 14 6 0.01 0.01 0.01 -0.09 -0.10 -0.07 -0.05 -0.18 -0.04 15 1 0.04 0.01 -0.04 0.01 -0.06 0.00 -0.32 -0.30 -0.25 16 1 -0.09 0.02 0.13 -0.14 -0.27 -0.01 -0.06 0.09 -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 22 23 24 A A A Frequencies -- 895.8710 950.7793 952.8442 Red. masses -- 1.5222 1.5696 1.5604 Frc consts -- 0.7198 0.8360 0.8347 IR Inten -- 0.1932 5.5344 3.0969 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 -0.08 -0.01 -0.12 -0.02 0.00 0.07 0.00 2 6 -0.06 0.00 0.06 0.02 0.03 0.02 -0.01 -0.01 -0.01 3 6 0.05 0.00 -0.06 0.01 0.00 0.01 0.03 -0.01 0.02 4 6 -0.06 -0.01 0.08 -0.03 0.02 -0.02 -0.08 0.09 -0.07 5 6 -0.05 -0.01 0.06 -0.04 0.02 -0.03 -0.01 -0.02 0.00 6 6 0.05 0.01 -0.06 -0.02 -0.02 -0.02 0.00 -0.03 0.00 7 1 -0.38 -0.04 0.43 -0.04 -0.12 -0.04 0.02 0.08 0.07 8 1 0.34 0.03 -0.42 -0.01 0.03 -0.01 -0.14 0.05 -0.07 9 1 0.25 0.02 -0.30 -0.03 0.00 -0.04 0.01 -0.19 -0.07 10 1 -0.25 -0.02 0.29 -0.11 0.06 -0.08 0.09 -0.11 0.03 11 6 0.00 0.00 0.00 0.04 0.14 0.04 -0.01 -0.05 -0.01 12 1 0.07 0.01 -0.07 0.38 -0.41 0.37 -0.14 0.16 -0.14 13 1 0.05 0.00 -0.03 -0.39 -0.15 -0.37 0.16 0.06 0.16 14 6 0.00 0.01 0.00 0.05 -0.02 0.04 0.10 -0.06 0.08 15 1 -0.03 0.01 0.06 -0.16 -0.10 -0.14 -0.39 -0.25 -0.32 16 1 -0.06 -0.01 0.07 0.05 0.29 0.03 0.10 0.64 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 25 26 27 A A A Frequencies -- 959.2102 983.7375 994.6429 Red. masses -- 1.4503 1.6668 16.0245 Frc consts -- 0.7862 0.9504 9.3405 IR Inten -- 0.0749 0.1867 8.6152 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 -0.08 0.06 0.01 -0.07 0.00 0.00 0.00 2 6 -0.01 0.00 0.01 -0.01 0.00 0.02 -0.01 0.00 0.01 3 6 -0.02 0.00 0.02 0.01 0.00 -0.02 0.00 0.00 0.00 4 6 0.08 0.00 -0.09 -0.06 0.00 0.07 0.00 0.00 0.00 5 6 -0.05 0.00 0.07 0.09 0.01 -0.11 0.00 0.00 0.00 6 6 -0.05 0.00 0.06 -0.09 -0.01 0.11 0.00 0.00 0.00 7 1 -0.35 -0.04 0.39 -0.25 -0.02 0.29 0.01 0.00 -0.01 8 1 -0.35 -0.03 0.44 0.23 0.02 -0.28 0.00 0.00 0.01 9 1 0.27 0.04 -0.32 -0.35 -0.03 0.43 0.01 0.00 -0.01 10 1 0.27 0.03 -0.32 0.38 0.03 -0.44 -0.01 0.00 0.01 11 6 -0.01 0.00 0.01 -0.01 0.00 0.01 0.02 0.00 -0.02 12 1 0.08 -0.01 -0.06 0.05 0.00 -0.04 -0.10 0.00 0.09 13 1 0.01 0.00 -0.02 0.03 0.00 -0.04 -0.08 0.00 0.11 14 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 15 1 0.04 0.01 0.00 -0.03 0.00 0.03 0.03 0.01 -0.01 16 1 0.05 -0.05 -0.08 -0.03 0.01 0.05 0.01 -0.01 -0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.65 -0.10 18 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 -0.10 -0.14 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.34 -0.45 0.38 28 29 30 A A A Frequencies -- 1031.5695 1039.4247 1098.8037 Red. masses -- 1.3875 1.3584 1.8783 Frc consts -- 0.8699 0.8647 1.3362 IR Inten -- 6.4354 186.8473 3.4376 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 -0.02 0.00 0.03 0.00 0.04 0.00 3 6 -0.03 0.00 0.03 -0.03 0.00 0.03 0.02 -0.03 0.02 4 6 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.07 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.12 -0.08 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.18 -0.02 7 1 0.04 0.00 -0.05 -0.04 0.00 0.05 0.42 0.15 0.38 8 1 -0.03 0.00 0.03 -0.05 0.00 0.05 0.39 0.26 0.34 9 1 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.08 0.33 -0.05 10 1 -0.01 0.00 0.01 0.01 0.00 -0.01 0.12 -0.30 0.08 11 6 -0.09 0.00 0.09 0.07 0.00 -0.08 0.00 -0.02 0.00 12 1 0.38 0.02 -0.38 -0.31 -0.02 0.31 -0.03 0.03 -0.03 13 1 0.37 0.01 -0.38 -0.31 -0.01 0.32 0.05 0.02 0.05 14 6 0.07 0.00 -0.09 0.08 0.00 -0.10 -0.01 0.01 -0.01 15 1 -0.28 0.00 0.34 -0.34 0.01 0.42 0.05 0.03 0.04 16 1 -0.27 0.01 0.35 -0.32 0.01 0.42 -0.01 -0.05 0.00 17 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1163.1755 1194.2185 1267.4719 Red. masses -- 1.4199 1.0640 1.3606 Frc consts -- 1.1319 0.8940 1.2878 IR Inten -- 14.3881 3.2117 1.0125 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 0.01 0.01 0.00 0.01 0.01 -0.03 0.00 2 6 0.02 0.10 0.02 0.00 -0.05 -0.01 0.02 0.11 0.02 3 6 -0.06 0.05 -0.05 -0.03 0.03 -0.02 -0.07 0.06 -0.06 4 6 0.03 -0.07 0.02 0.01 0.01 0.01 0.01 -0.03 0.01 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 0.01 6 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 0.00 7 1 0.23 0.06 0.21 -0.20 -0.12 -0.19 -0.45 -0.28 -0.42 8 1 -0.21 -0.16 -0.18 -0.22 -0.10 -0.19 0.49 0.21 0.41 9 1 0.03 0.56 0.06 0.03 0.63 0.07 0.01 -0.03 0.01 10 1 -0.33 0.38 -0.26 0.37 -0.42 0.29 0.01 -0.03 0.01 11 6 0.01 -0.05 0.01 0.00 0.01 0.00 0.01 -0.04 0.00 12 1 -0.04 0.06 -0.04 0.02 -0.03 0.02 -0.05 0.07 -0.05 13 1 0.16 0.05 0.16 -0.03 -0.01 -0.03 0.09 0.03 0.10 14 6 0.02 -0.05 0.02 0.01 0.00 0.01 0.01 -0.03 0.01 15 1 -0.16 -0.11 -0.12 -0.03 -0.02 -0.03 -0.10 -0.07 -0.07 16 1 0.01 0.08 0.00 0.00 0.04 0.00 0.00 0.09 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 34 35 36 A A A Frequencies -- 1274.9918 1313.4417 1328.7929 Red. masses -- 19.2910 1.2311 1.1711 Frc consts -- 18.4765 1.2513 1.2183 IR Inten -- 197.2118 9.3641 34.1173 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.04 -0.05 -0.04 0.01 -0.02 0.01 2 6 0.00 -0.02 0.00 -0.02 0.04 -0.01 0.03 0.04 0.03 3 6 0.02 -0.02 0.02 -0.02 0.04 -0.01 0.04 0.00 0.03 4 6 0.00 0.01 0.00 0.06 -0.01 0.05 0.01 0.02 0.01 5 6 0.00 0.00 0.00 0.00 0.04 0.00 -0.03 0.04 -0.02 6 6 0.00 0.00 0.00 -0.02 0.04 -0.02 0.00 -0.04 0.00 7 1 0.10 0.06 0.08 0.12 0.04 0.10 -0.12 -0.09 -0.11 8 1 -0.13 -0.05 -0.10 -0.09 -0.07 -0.08 -0.17 -0.06 -0.14 9 1 0.00 0.02 0.00 -0.02 -0.35 -0.04 -0.03 -0.10 -0.03 10 1 -0.01 0.01 -0.01 0.22 -0.24 0.17 -0.03 -0.01 -0.03 11 6 0.00 0.01 0.01 -0.01 -0.01 -0.01 0.02 -0.01 0.02 12 1 -0.02 0.05 -0.04 0.21 -0.30 0.19 -0.24 0.36 -0.22 13 1 -0.06 -0.04 -0.11 0.31 0.18 0.31 -0.27 -0.17 -0.28 14 6 0.00 0.01 -0.01 0.01 0.00 0.01 0.01 0.03 0.01 15 1 0.01 0.02 0.05 -0.30 -0.14 -0.24 -0.34 -0.15 -0.27 16 1 -0.03 -0.02 0.04 -0.01 -0.34 0.00 0.00 -0.51 0.00 17 8 -0.10 0.56 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.20 -0.45 0.19 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.30 0.34 -0.34 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1353.3058 1377.4221 1414.5239 Red. masses -- 1.5454 1.7834 6.0137 Frc consts -- 1.6675 1.9936 7.0894 IR Inten -- 1.8685 3.5057 21.2642 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.08 0.04 0.05 0.01 0.04 -0.09 -0.19 -0.09 2 6 -0.03 -0.06 -0.03 0.00 0.11 0.01 0.04 0.35 0.05 3 6 0.06 -0.02 0.05 0.06 -0.08 0.05 0.22 -0.22 0.18 4 6 -0.07 0.02 -0.06 0.04 0.04 0.04 -0.17 0.06 -0.14 5 6 -0.01 -0.06 -0.01 -0.05 0.10 -0.04 0.07 -0.19 0.04 6 6 0.04 -0.04 0.03 0.02 -0.12 0.01 -0.06 0.19 -0.04 7 1 -0.16 -0.05 -0.15 -0.36 -0.22 -0.33 0.08 -0.03 0.07 8 1 0.13 0.10 0.11 -0.39 -0.17 -0.33 0.04 0.09 0.04 9 1 0.01 0.36 0.03 -0.05 -0.16 -0.05 0.06 0.42 0.08 10 1 -0.22 0.25 -0.17 -0.12 0.07 -0.10 0.28 -0.25 0.22 11 6 -0.04 0.03 -0.04 -0.05 -0.01 -0.04 -0.02 -0.04 -0.02 12 1 0.19 -0.31 0.18 0.07 -0.15 0.07 -0.07 0.09 -0.07 13 1 0.20 0.15 0.20 0.20 0.15 0.21 0.15 0.10 0.14 14 6 0.02 0.06 0.01 -0.04 -0.04 -0.03 -0.04 0.01 -0.03 15 1 -0.27 -0.09 -0.21 0.26 0.09 0.20 0.17 0.06 0.14 16 1 0.01 -0.45 0.01 -0.02 0.19 -0.02 -0.01 -0.14 -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 40 41 42 A A A Frequencies -- 1715.0035 1747.4538 1748.6183 Red. masses -- 10.1031 9.5932 9.5784 Frc consts -- 17.5079 17.2594 17.2557 IR Inten -- 3.3304 0.1934 1.4732 Atom AN X Y Z X Y Z X Y Z 1 6 -0.33 0.02 -0.29 -0.06 -0.01 -0.05 0.19 -0.04 0.16 2 6 0.11 -0.02 0.10 0.06 -0.08 0.05 0.41 -0.14 0.39 3 6 0.09 0.13 0.07 0.26 0.50 0.20 -0.01 0.06 -0.01 4 6 -0.23 -0.31 -0.21 0.10 0.18 0.10 -0.08 -0.08 -0.07 5 6 0.13 0.39 0.13 -0.12 -0.25 -0.11 0.07 0.08 0.07 6 6 0.31 -0.17 0.25 0.05 0.02 0.05 -0.24 0.07 -0.20 7 1 -0.03 0.17 0.00 0.04 0.03 0.03 0.11 -0.09 0.09 8 1 0.08 -0.14 0.05 0.04 0.15 0.04 0.05 -0.02 0.04 9 1 0.14 0.13 0.12 -0.10 0.08 -0.08 0.03 -0.14 0.01 10 1 0.17 0.03 0.15 -0.06 0.10 -0.05 -0.01 -0.17 -0.02 11 6 -0.06 0.03 -0.06 -0.03 0.02 -0.03 -0.35 0.10 -0.33 12 1 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 -0.12 -0.21 -0.13 13 1 -0.02 0.05 -0.02 -0.03 0.01 -0.03 -0.06 0.24 -0.05 14 6 -0.04 -0.09 -0.03 -0.24 -0.40 -0.18 0.00 -0.01 0.00 15 1 0.01 -0.06 0.01 0.07 -0.24 0.06 -0.03 -0.02 -0.02 16 1 -0.03 0.00 -0.03 -0.22 0.03 -0.17 0.01 -0.01 0.00 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 -- 1765.4054 2723.6430 2724.4077 Red. masses -- 9.7885 1.0943 1.0955 Frc consts -- 17.9744 4.7830 4.7907 IR Inten -- 2.0222 42.6829 42.5441 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.00 0.25 0.00 0.00 0.00 0.00 0.01 0.00 2 6 -0.24 0.01 -0.23 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.18 0.20 0.14 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.20 -0.25 -0.18 0.00 0.01 0.00 0.00 0.00 0.00 5 6 0.15 0.27 0.14 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.25 0.06 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.03 -0.18 -0.04 0.02 -0.05 0.01 0.03 -0.08 0.02 8 1 0.12 -0.11 0.09 0.03 -0.09 0.02 -0.01 0.03 -0.01 9 1 0.09 -0.17 0.06 -0.02 0.00 -0.02 0.00 0.00 0.00 10 1 0.04 -0.20 0.02 0.01 0.02 0.01 0.01 0.02 0.01 11 6 0.16 -0.05 0.16 -0.01 -0.04 -0.01 -0.01 -0.08 -0.02 12 1 0.06 0.08 0.06 0.16 0.21 0.17 0.34 0.43 0.37 13 1 0.02 -0.13 0.02 -0.09 0.26 -0.08 -0.20 0.54 -0.17 14 6 -0.10 -0.16 -0.07 0.05 -0.04 0.04 -0.02 0.02 -0.02 15 1 0.05 -0.10 0.04 -0.13 0.57 -0.11 0.06 -0.28 0.05 16 1 -0.08 0.00 -0.06 -0.52 -0.02 -0.41 0.25 0.01 0.20 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2744.3180 2747.8507 2755.1854 Red. masses -- 1.0701 1.0693 1.0733 Frc consts -- 4.7484 4.7572 4.8003 IR Inten -- 95.8720 37.0018 93.1275 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.01 0.02 -0.04 0.01 -0.01 0.04 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.04 0.01 -0.01 0.04 -0.01 -0.01 0.02 -0.01 5 6 -0.02 0.00 -0.02 0.01 0.01 0.01 -0.03 0.01 -0.03 6 6 0.02 0.02 0.01 0.02 0.02 0.02 0.02 0.03 0.02 7 1 -0.16 0.47 -0.10 -0.19 0.55 -0.12 0.16 -0.47 0.11 8 1 -0.18 0.57 -0.11 0.18 -0.58 0.11 0.10 -0.33 0.06 9 1 0.33 -0.04 0.27 -0.21 0.03 -0.17 0.43 -0.05 0.35 10 1 -0.21 -0.32 -0.20 -0.21 -0.32 -0.20 -0.26 -0.40 -0.26 11 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 1 0.03 0.03 0.03 0.03 0.04 0.03 -0.03 -0.04 -0.03 13 1 -0.02 0.05 -0.02 -0.01 0.02 -0.01 0.00 0.02 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.05 -0.01 0.00 -0.02 0.00 -0.01 0.02 0.00 16 1 -0.05 0.00 -0.04 0.05 0.00 0.04 0.03 0.00 0.03 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 -- 2764.0955 2780.1797 2787.5671 Red. masses -- 1.0801 1.0549 1.0549 Frc consts -- 4.8620 4.8042 4.8295 IR Inten -- 199.1399 221.3840 113.0930 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.01 0.00 0.00 0.00 0.00 -0.01 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 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.04 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.02 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.11 0.31 -0.07 -0.01 0.02 0.00 -0.02 0.07 -0.01 8 1 0.10 -0.32 0.06 -0.01 0.03 -0.01 0.02 -0.06 0.01 9 1 0.50 -0.07 0.41 -0.04 0.00 -0.03 0.06 -0.01 0.05 10 1 0.27 0.42 0.26 0.01 0.02 0.01 0.04 0.05 0.03 11 6 0.00 0.00 0.00 0.03 -0.01 0.03 0.03 -0.01 0.03 12 1 0.04 0.05 0.04 -0.21 -0.31 -0.23 -0.25 -0.35 -0.26 13 1 0.02 -0.05 0.01 -0.14 0.45 -0.12 -0.16 0.52 -0.13 14 6 0.00 -0.01 0.00 -0.02 -0.04 -0.02 0.02 0.04 0.01 15 1 -0.02 0.06 -0.02 -0.15 0.53 -0.13 0.13 -0.45 0.11 16 1 0.07 0.00 0.05 0.40 -0.02 0.31 -0.34 0.02 -0.26 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 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 -- 1170.344773287.187073581.82427 X 0.99981 0.00022 0.01943 Y -0.00071 0.99968 0.02522 Z -0.01942 -0.02523 0.99949 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07401 0.02635 0.02418 Rotational constants (GHZ): 1.54206 0.54902 0.50386 1 imaginary frequencies ignored. Zero-point vibrational energy 341805.8 (Joules/Mol) 81.69354 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 15.33 25.58 41.85 46.63 57.74 (Kelvin) 87.05 281.04 339.38 484.37 557.17 586.76 604.90 686.02 796.37 829.93 860.70 1017.49 1158.80 1177.29 1204.76 1288.96 1367.96 1370.93 1380.09 1415.38 1431.07 1484.20 1495.50 1580.93 1673.55 1718.21 1823.61 1834.43 1889.75 1911.83 1947.10 1981.80 2035.18 2467.50 2514.19 2515.87 2540.02 3918.71 3919.81 3948.46 3953.54 3964.09 3976.91 4000.05 4010.68 Zero-point correction= 0.130187 (Hartree/Particle) Thermal correction to Energy= 0.142187 Thermal correction to Enthalpy= 0.143131 Thermal correction to Gibbs Free Energy= 0.085830 Sum of electronic and zero-point Energies= 0.116864 Sum of electronic and thermal Energies= 0.128865 Sum of electronic and thermal Enthalpies= 0.129809 Sum of electronic and thermal Free Energies= 0.072507 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.224 39.731 120.602 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 31.000 Vibrational 87.446 33.769 48.337 Vibration 1 0.593 1.987 7.885 Vibration 2 0.593 1.986 6.868 Vibration 3 0.593 1.984 5.891 Vibration 4 0.594 1.983 5.676 Vibration 5 0.594 1.981 5.253 Vibration 6 0.597 1.973 4.441 Vibration 7 0.636 1.846 2.177 Vibration 8 0.655 1.786 1.834 Vibration 9 0.717 1.602 1.228 Vibration 10 0.756 1.497 1.011 Vibration 11 0.772 1.453 0.934 Vibration 12 0.783 1.426 0.891 Vibration 13 0.833 1.302 0.719 Vibration 14 0.909 1.132 0.537 Vibration 15 0.933 1.081 0.491 Vibration 16 0.956 1.036 0.453 Q Log10(Q) Ln(Q) Total Bot 0.332046D-39 -39.478802 -90.903302 Total V=0 0.252875D+21 20.402906 46.979428 Vib (Bot) 0.291888D-53 -53.534784 -123.268396 Vib (Bot) 1 0.194480D+02 1.288876 2.967746 Vib (Bot) 2 0.116540D+02 1.066476 2.455652 Vib (Bot) 3 0.711822D+01 0.852371 1.962657 Vib (Bot) 4 0.638715D+01 0.805307 1.854288 Vib (Bot) 5 0.515572D+01 0.712289 1.640106 Vib (Bot) 6 0.341288D+01 0.533122 1.227558 Vib (Bot) 7 0.102258D+01 0.009698 0.022331 Vib (Bot) 8 0.832817D+00 -0.079451 -0.182942 Vib (Bot) 9 0.552716D+00 -0.257498 -0.592911 Vib (Bot) 10 0.464506D+00 -0.333008 -0.766780 Vib (Bot) 11 0.434527D+00 -0.361983 -0.833496 Vib (Bot) 12 0.417512D+00 -0.379331 -0.873443 Vib (Bot) 13 0.351721D+00 -0.453802 -1.044917 Vib (Bot) 14 0.282570D+00 -0.548873 -1.263828 Vib (Bot) 15 0.265010D+00 -0.576737 -1.327986 Vib (Bot) 16 0.250065D+00 -0.601947 -1.386034 Vib (V=0) 0.222292D+07 6.346925 14.614334 Vib (V=0) 1 0.199545D+02 1.300040 2.993453 Vib (V=0) 2 0.121648D+02 1.085103 2.498542 Vib (V=0) 3 0.763576D+01 0.882852 2.032842 Vib (V=0) 4 0.690669D+01 0.839270 1.932490 Vib (V=0) 5 0.567991D+01 0.754341 1.736935 Vib (V=0) 6 0.394932D+01 0.596522 1.373542 Vib (V=0) 7 0.163828D+01 0.214387 0.493645 Vib (V=0) 8 0.147138D+01 0.167726 0.386202 Vib (V=0) 9 0.124532D+01 0.095279 0.219389 Vib (V=0) 10 0.118247D+01 0.072790 0.167606 Vib (V=0) 11 0.116243D+01 0.065367 0.150513 Vib (V=0) 12 0.115140D+01 0.061225 0.140975 Vib (V=0) 13 0.111132D+01 0.045838 0.105545 Vib (V=0) 14 0.107432D+01 0.031135 0.071690 Vib (V=0) 15 0.106589D+01 0.027712 0.063809 Vib (V=0) 16 0.105905D+01 0.024915 0.057369 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.132882D+07 6.123468 14.099805 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005648 -0.000004075 0.000029980 2 6 -0.000044432 -0.000005491 0.000076192 3 6 -0.000060982 -0.000002862 0.000029690 4 6 -0.000059214 -0.000030608 0.000010550 5 6 -0.000019430 -0.000037402 -0.000002886 6 6 0.000013408 -0.000029059 -0.000002972 7 1 0.000001510 0.000001865 0.000002817 8 1 -0.000006603 -0.000004478 0.000001091 9 1 -0.000000215 -0.000004870 -0.000000809 10 1 0.000006703 -0.000000197 -0.000000342 11 6 -0.000119509 0.000028296 0.000119987 12 1 -0.000017084 0.000000251 0.000010655 13 1 -0.000010260 0.000003701 0.000012975 14 6 -0.000067651 0.000012402 0.000005241 15 1 -0.000005818 -0.000000422 -0.000001532 16 1 -0.000006609 0.000002602 0.000000705 17 8 0.000324897 0.000009122 0.000020627 18 16 0.000288246 0.000092310 -0.000144185 19 8 -0.000211308 -0.000031084 -0.000167783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324897 RMS 0.000078151 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 --- -0.00017 0.00004 0.00007 0.00016 0.00054 Eigenvalues --- 0.00065 0.00334 0.00443 0.00969 0.00988 Eigenvalues --- 0.01104 0.01579 0.01656 0.02289 0.04214 Eigenvalues --- 0.04686 0.05177 0.05271 0.05630 0.06626 Eigenvalues --- 0.07359 0.07737 0.07923 0.08278 0.10059 Eigenvalues --- 0.10256 0.13515 0.15144 0.16164 0.17843 Eigenvalues --- 0.21561 0.22120 0.22450 0.30099 0.33016 Eigenvalues --- 0.34416 0.43604 0.50067 0.59743 0.60435 Eigenvalues --- 0.62197 0.62836 0.64726 0.77566 0.81335 Eigenvalues --- 0.89064 1.37245 1.43179 1.43698 1.44082 Eigenvalues --- 1.45049 Eigenvalue 1 is -1.74D-04 should be greater than 0.000000 Eigenvector: Z17 Z16 Y19 Z19 Z15 1 0.61421 -0.29162 -0.29160 -0.28107 -0.18449 Z14 X8 X17 X9 Z9 1 -0.18317 -0.18013 0.16917 -0.16132 0.15367 Quadratic step=2.642D+00 exceeds max=3.000D-01 adjusted using Lamda=-1.207D-03. Angle between NR and scaled steps= 47.75 degrees. Angle between quadratic step and forces= 29.87 degrees. Linear search not attempted -- first point. TrRot= 0.004814 0.002266 -0.006992 -1.021688 0.001809 1.021016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.20749 -0.00001 0.00000 -0.01126 -0.00702 -1.21452 Y1 -0.87543 0.00000 0.00000 -0.00732 -0.00427 -0.87970 Z1 0.00000 0.00003 0.00000 0.01863 0.01143 0.01143 X2 0.29420 -0.00004 0.00000 -0.02318 -0.01635 0.27785 Y2 1.01161 -0.00001 0.00000 -0.00119 -0.00129 1.01033 Z2 1.39152 0.00008 0.00000 0.02321 0.01751 1.40903 X3 -0.46770 -0.00006 0.00000 -0.02388 -0.01551 -0.48321 Y3 3.70317 0.00000 0.00000 -0.00287 -0.00202 3.70115 Z3 1.12308 0.00003 0.00000 0.00853 0.00771 1.13079 X4 -2.78636 -0.00006 0.00000 -0.02182 -0.01447 -2.80083 Y4 4.22845 -0.00003 0.00000 -0.01170 -0.00706 4.22139 Z4 -0.32541 0.00001 0.00000 0.00190 0.00407 -0.32134 X5 -4.10143 -0.00002 0.00000 -0.01306 -0.00805 -4.10948 Y5 2.38709 -0.00004 0.00000 -0.01735 -0.01002 2.37706 Z5 -1.49044 0.00000 0.00000 0.00098 0.00153 -1.48891 X6 -3.27205 0.00001 0.00000 -0.00639 -0.00301 -3.27505 Y6 -0.23670 -0.00003 0.00000 -0.01496 -0.00843 -0.24513 Z6 -1.34456 0.00000 0.00000 0.00762 0.00334 -1.34123 X7 -0.57244 0.00000 0.00000 -0.00556 -0.00251 -0.57494 Y7 -2.83015 0.00000 0.00000 -0.00523 -0.00282 -2.83296 Z7 0.13553 0.00000 0.00000 0.02354 0.01272 0.14825 X8 -3.37946 -0.00001 0.00000 -0.02687 -0.01829 -3.39775 Y8 6.19964 0.00000 0.00000 -0.01353 -0.00834 6.19129 Z8 -0.41743 0.00000 0.00000 -0.00256 0.00321 -0.41422 X9 -5.80916 0.00000 0.00000 -0.01088 -0.00663 -5.81579 Y9 2.78009 0.00000 0.00000 -0.02356 -0.01342 2.76667 Z9 -2.56764 0.00000 0.00000 -0.00475 -0.00199 -2.56963 X10 -4.38982 0.00001 0.00000 0.00249 0.00397 -4.38585 Y10 -1.63707 0.00000 0.00000 -0.01897 -0.01013 -1.64720 Z10 -2.35663 0.00000 0.00000 0.00371 -0.00169 -2.35832 X11 2.24993 -0.00012 0.00000 -0.03320 -0.02549 2.22445 Y11 0.27458 0.00003 0.00000 0.00572 0.00206 0.27664 Z11 2.83304 0.00012 0.00000 0.03994 0.03128 2.86431 X12 3.39729 -0.00002 0.00000 -0.03930 -0.02968 3.36761 Y12 1.55490 0.00000 0.00000 0.01105 0.00493 1.55983 Z12 3.93381 0.00001 0.00000 0.04001 0.03225 3.96606 X13 2.82655 -0.00001 0.00000 -0.02993 -0.02332 2.80323 Y13 -1.67265 0.00000 0.00000 0.00716 0.00279 -1.66986 Z13 3.04113 0.00001 0.00000 0.04625 0.03404 3.07517 X14 0.87425 -0.00007 0.00000 -0.02499 -0.01440 0.85985 Y14 5.61564 0.00001 0.00000 0.00246 0.00088 5.61652 Z14 2.11626 0.00001 0.00000 -0.00044 0.00042 2.11668 X15 0.34719 -0.00001 0.00000 -0.02513 -0.01341 0.33377 Y15 7.57843 0.00000 0.00000 0.00134 0.00043 7.57886 Z15 1.92071 0.00000 0.00000 -0.00923 -0.00484 1.91586 X16 2.60659 -0.00001 0.00000 -0.02604 -0.01462 2.59197 Y16 5.36446 0.00000 0.00000 0.00773 0.00337 5.36783 Z16 3.16811 0.00000 0.00000 0.00274 0.00158 3.16969 X17 5.87160 0.00032 0.00000 0.18902 0.19509 6.06669 Y17 4.50879 0.00001 0.00000 0.06880 0.06995 4.57874 Z17 -1.94636 0.00002 0.00000 0.02556 0.01991 -1.92645 X18 6.28319 0.00029 0.00000 0.08013 0.08423 6.36742 Y18 1.88464 0.00009 0.00000 0.05687 0.05817 1.94281 Z18 -2.06559 -0.00014 0.00000 -0.07346 -0.08347 -2.14906 X19 7.79878 -0.00021 0.00000 -0.07450 -0.07053 7.72825 Y19 0.08841 -0.00003 0.00000 -0.07324 -0.07478 0.01364 Z19 -0.81973 -0.00017 0.00000 -0.07474 -0.08901 -0.90874 Item Value Threshold Converged? Maximum Force 0.000325 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.195093 0.001800 NO RMS Displacement 0.039239 0.001200 NO Predicted change in Energy=-1.327166D-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,- 0.63897764,-0.46325878,0.|C,0.15568327,0.53532282,0.7363611|C,-0.24749 786,1.95963239,0.59431005|C,-1.47447881,2.23759835,-0.17220159|C,-2.17 038247,1.26319166,-0.78870585|C,-1.73149168,-0.12525723,-0.71151245|H, -0.30292028,-1.49764833,0.07171682|H,-1.78833285,3.28070568,-0.2208967 2|H,-3.07407435,1.47116164,-1.35873838|H,-2.32299046,-0.86630012,-1.24 707662|C,1.19061386,0.14530036,1.49917862|H,1.79777083,0.8228166,2.081 68379|H,1.4957465,-0.88512709,1.60929662|C,0.46263257,2.97166648,1.119 87462|H,0.18372438,4.01033492,1.01639349|H,1.3793506,2.83875121,1.6764 9161|O,3.10711794,2.38594738,-1.02996973|S,3.32491969,0.99731024,-1.09 306363|O,4.12693718,0.04678645,-0.43378115||Version=EM64W-G09RevD.01|S tate=1-A|HF=-0.0133227|RMSD=3.610e-009|RMSF=7.815e-005|ZeroPoint=0.130 1869|Thermal=0.1421872|Dipole=-0.4883101,0.0845927,-0.5624531|DipoleDe riv=-0.2109713,0.1439265,0.0407113,0.0429963,-0.2989629,0.0215645,0.06 59939,0.0601757,-0.1685288,0.1114856,-0.016988,-0.0109979,0.2230857,0. 1139668,0.1459271,-0.0192282,0.0326082,0.1008888,0.1056417,-0.0491713, 0.0339618,-0.1600602,-0.1661544,-0.129775,0.0155384,-0.045429,0.066077 1,-0.0595098,0.1073135,0.0798035,0.073905,-0.2724256,0.0317227,0.08038 95,0.0363456,-0.1136977,-0.2463058,-0.1223826,-0.0615399,-0.1111694,-0 .1508402,-0.0698089,-0.0691972,-0.093672,-0.2264452,-0.2198722,-0.0875 568,-0.0812532,-0.0616542,0.0834429,-0.0183314,-0.0882655,-0.0167337,- 0.1821687,0.118574,-0.0394451,-0.0405935,-0.0513112,0.2765246,-0.02088 08,-0.0497789,-0.0104863,0.1245187,0.1179495,-0.0760448,-0.0348349,-0. 0609451,0.2656032,-0.0211514,-0.0345404,-0.0252675,0.1290896,0.2706994 ,0.0305447,0.0749239,-0.0485096,0.0731932,-0.045639,0.0639833,0.010691 7,0.2040281,0.1899629,0.054019,0.0327075,0.1357,0.1485931,0.0911309,0. 0445872,0.0366282,0.1908674,-0.5652889,0.1021003,-0.0217084,-0.0410102 ,-0.3942441,-0.0095097,0.0169282,0.0564217,-0.4930666,0.2366777,-0.018 6244,0.02734,0.1006571,0.0339767,0.0643386,0.0411649,-0.0339405,0.2368 096,0.1946165,-0.0411353,-0.0085603,-0.1212833,0.2980377,-0.0891645,-0 .0211832,-0.0313741,0.1779086,-0.4026707,-0.0258349,0.0013858,0.021798 ,-0.388832,0.0076896,0.0089759,-0.1040407,-0.406259,0.1333363,-0.06718 92,-0.0341143,0.0255936,0.3570362,0.0309415,-0.0303145,-0.008703,0.163 8246,0.228936,0.1339103,0.0305144,0.0092749,0.0678857,0.0035512,0.0121 162,0.0986095,0.2032742,-0.4363602,0.0281435,-0.0910363,0.1665192,-0.7 857892,0.0987721,-0.0105166,0.0190803,-0.4699828,1.0270984,-0.4790942, 0.1942275,-0.2436944,1.5112554,-0.0926472,0.172869,-0.2671962,0.955743 2,-0.5939689,0.423547,-0.1309721,0.1000919,-0.7722733,0.0012572,-0.199 5024,0.2862779,-0.4928402|Polar=92.0063203,-12.476835,134.1593221,45.6 488978,1.6823187,53.8024803|HyperPolar=4.8913671,26.2033724,-12.488219 9,-15.3527356,-56.6225716,22.0248504,-26.5349458,-16.4939064,17.116546 6,-17.8834702|PG=C01 [X(C8H8O2S1)]|NImag=1||0.61485403,-0.08922348,0.5 2257794,0.32549291,0.00071114,0.36663090,-0.10456856,-0.07296097,-0.03 761410,0.60940621,-0.07232227,-0.16155084,-0.06850224,-0.09244902,0.59 303237,-0.03663597,-0.06829613,-0.10550823,0.34523814,-0.01850543,0.41 121015,0.00884913,-0.01043106,0.00033492,-0.07642442,0.05554087,0.0001 8669,0.54053296,-0.00249903,-0.03787919,-0.00699021,0.03459496,-0.2187 4954,0.00850055,0.11074999,0.74597281,0.00064381,-0.01374867,0.0053419 0,-0.00152687,0.02317719,-0.06742656,0.26270103,0.11879891,0.32428868, -0.00716352,0.00160084,-0.00508314,-0.01108271,0.01864357,-0.00882977, -0.19154996,0.04599951,-0.07583487,0.50139257,-0.00291594,-0.00650700, -0.00308000,0.02701228,-0.01475741,0.01583479,0.04481851,-0.06584134,0 .02864343,0.10386893,0.67416041,-0.00555468,0.00014917,-0.00343260,-0. 00898051,0.01069757,0.00192371,-0.07487370,0.02956806,-0.11385440,0.25 759621,0.15082698,0.33045961,-0.01697606,0.03296536,-0.01111759,-0.004 65164,-0.00055693,-0.00058597,-0.03208781,-0.01956580,-0.02820454,-0.1 9539025,-0.19129673,-0.12190645,0.48640727,0.04616665,-0.02325811,0.02 754492,-0.00600317,-0.00124044,-0.00467756,-0.02409939,-0.00110450,-0. 01608900,-0.16356194,-0.31695637,-0.14943722,0.08065559,0.70189957,-0. 00890878,0.01808576,0.00280552,-0.00149887,0.00002428,-0.00482316,-0.0 2875122,-0.01419356,-0.01478177,-0.11768547,-0.16798778,-0.16288659,0. 24776281,0.14208416,0.32299133,-0.38050054,0.10938171,-0.20827893,-0.0 3762247,-0.01243408,-0.03360891,-0.00633828,-0.00432999,-0.00194090,0. 01740892,-0.00304184,0.00721042,-0.08449312,0.04053600,-0.00527475,0.6 0240997,0.08170865,-0.09951487,0.05092681,-0.00789923,0.00940064,-0.00 441221,0.00251299,0.00165879,0.00171375,-0.01701732,-0.06333130,-0.022 09279,0.07626323,-0.24870619,0.02250442,-0.10197050,0.55768137,-0.2128 8489,0.07023364,-0.19550303,-0.03228702,-0.00826593,-0.01877357,-0.001 57512,-0.00202554,-0.00491024,0.00525508,-0.01274360,0.00762463,0.0003 6725,-0.00201512,-0.06680329,0.30975450,-0.00228124,0.35265012,-0.0531 8832,0.05297375,0.00014550,0.00528347,-0.01344125,-0.00343841,-0.00057 730,-0.00093136,-0.00147026,0.00006211,-0.00014164,0.00003612,0.000745 06,0.00104746,-0.00519339,-0.01529034,0.02804148,-0.01079984,0.0659837 5,0.05347433,-0.20059200,0.01222547,-0.00296733,-0.03252566,-0.0086432 4,-0.00135401,-0.00046730,-0.00128458,-0.00018566,0.00042981,-0.000041 58,0.00132019,0.00026219,-0.00036371,0.01664834,-0.01527562,0.00817248 ,-0.06639625,0.24889550,-0.00012059,0.01186905,-0.03976469,-0.00139381 ,-0.01594346,0.00337900,-0.00142756,-0.00094630,0.00003005,-0.00011737 ,-0.00010365,-0.00011823,-0.00511021,-0.00042222,0.00471341,-0.0124170 2,0.01601607,0.00026620,0.02020951,-0.01020696,0.03522809,0.00002877,- 0.00013532,-0.00001598,-0.00167540,-0.00010338,-0.00188577,-0.01452803 ,0.02485421,-0.01044065,-0.05168875,0.05093353,0.00140408,0.00571760,- 0.01362636,-0.00270072,0.00180219,-0.00049742,-0.00448770,-0.00032299, 0.00005018,0.00042596,0.06355025,-0.00037689,0.00042905,-0.00010035,0. 00049188,0.00068562,0.00019219,0.01402659,-0.01044000,0.00660384,0.050 37878,-0.20258435,0.00878956,-0.00201965,-0.03891570,-0.00831073,-0.00 054304,-0.00150271,-0.00194623,-0.00003644,-0.00023613,0.00006827,-0.0 6092687,0.25292689,0.00013040,0.00000895,0.00002835,-0.00193845,-0.000 17139,-0.00001486,-0.01244014,0.01361097,0.00091130,0.00156105,0.00939 847,-0.03934762,-0.00094005,-0.01639515,0.00343476,-0.00462835,-0.0017 3953,0.00509649,0.00044031,0.00014219,-0.00063010,0.01774681,-0.004991 11,0.03340021,0.00041663,0.00067381,-0.00040120,0.00007961,-0.00005088 ,0.00011493,0.00181178,-0.00002040,-0.00451926,-0.02227492,-0.00764763 ,-0.01996784,-0.16416325,0.02913097,-0.07699781,-0.01091199,0.01441470 ,-0.00971547,-0.00022635,0.00008328,0.00012402,-0.00050820,-0.00090193 ,0.00118705,0.19553585,0.00058602,-0.00299683,-0.00022465,-0.00004864, -0.00000177,-0.00004064,-0.00028262,-0.00158037,-0.00176830,-0.0191049 0,0.00164452,-0.01343969,0.02895024,-0.04073720,0.01940516,0.02595686, -0.01650317,0.01361513,0.00034940,-0.00010236,0.00032675,-0.00098184,- 0.00000743,-0.00025565,-0.03551518,0.06067591,-0.00037695,-0.00025028, 0.00089991,0.00014239,-0.00006791,-0.00002266,-0.00450995,-0.00150874, 0.00523412,-0.02168188,-0.00560688,-0.00943400,-0.07703578,0.01932961, -0.09017577,-0.00798286,0.00611415,0.00258858,0.00019385,0.00009466,-0 .00026319,0.00118128,-0.00020970,-0.00176605,0.10959469,-0.01773255,0. 09321755,-0.02416404,-0.01417450,-0.02355440,0.00099973,0.00102262,-0. 00507397,-0.00001725,0.00014831,0.00011259,-0.00003350,0.00132038,-0.0 0067976,0.00640768,0.00179001,-0.00023649,-0.09127463,-0.06899783,-0.0 4554687,-0.00133792,0.00007383,0.00085845,-0.00000258,0.00003908,0.000 31562,0.00042550,0.00063560,0.00033933,0.10953817,-0.00251059,0.005381 59,-0.00199413,0.00123181,-0.00060599,-0.00056692,0.00009386,0.0001741 1,0.00010421,0.00135060,-0.00247222,0.00031493,-0.00945429,-0.03566814 ,-0.01366258,-0.06914919,-0.11989331,-0.06120823,0.00014486,0.00085071 ,0.00067918,-0.00027875,-0.00036415,-0.00013759,0.00009234,-0.00054861 ,-0.00004808,0.07837487,0.15273193,-0.02177071,-0.00994679,-0.01093278 ,-0.00517007,-0.00076016,0.00492356,0.00012979,0.00007223,-0.00004251, -0.00068244,0.00023834,0.00080642,-0.00210999,-0.00563770,0.00475898,- 0.04548607,-0.06126919,-0.08412367,0.00087047,0.00061018,-0.00180952,0 .00026487,0.00003157,-0.00027951,0.00023958,0.00031953,0.00031131,0.07 341079,0.07625126,0.08693390,-0.03617973,-0.01256146,-0.03470859,-0.35 524218,0.11230502,-0.21971885,-0.01117920,0.03170052,-0.00953676,-0.00 154144,0.00032180,-0.00145293,0.00030889,0.00320775,0.00058499,0.00348 064,-0.00544635,0.00102371,-0.00093106,-0.00058180,-0.00056154,-0.0000 7872,-0.00023734,0.00006817,0.00006168,-0.00006539,0.00012855,-0.00019 490,0.00036723,0.00018374,0.55098145,-0.01308999,0.00756577,-0.0098876 3,0.11130949,-0.10944158,0.08038895,0.02682815,-0.02457250,0.01773915, 0.00121000,-0.00278763,0.00041533,0.00064035,-0.00111890,0.00027238,-0 .00288321,-0.00124279,-0.00238736,-0.00094082,-0.00105472,-0.00079464, 0.00065740,-0.00020076,0.00038872,-0.00017620,0.00009292,-0.00010132,- 0.00021772,0.00030704,0.00001474,-0.10899408,0.46044230,-0.03499156,-0 .00946508,-0.02170741,-0.22039743,0.08179149,-0.22016427,-0.00984952,0 .02061886,-0.00057265,-0.00147196,-0.00010977,-0.00005400,0.00017803,0 .00226083,0.00053628,0.00169671,-0.00430046,0.00134113,-0.00046257,-0. 00059281,-0.00097387,0.00008092,-0.00013135,-0.00009757,0.00011116,0.0 0000128,-0.00006743,-0.00006441,0.00029074,-0.00018158,0.32211547,-0.0 4151527,0.37537061,0.00175756,0.00119831,-0.00531507,-0.02239265,-0.01 206807,-0.02454748,-0.00236033,0.00025163,0.00090591,0.00017038,-0.000 15231,0.00001803,0.00012410,-0.00000281,-0.00016242,-0.00015996,-0.000 09697,0.00001586,0.00001577,0.00000880,0.00007952,-0.00002015,0.000055 01,0.00005441,-0.00004334,0.00002722,-0.00003036,-0.00038848,-0.000132 82,0.00034886,-0.09605549,-0.06706471,-0.05324140,0.11288279,0.0013213 1,-0.00025099,-0.00031695,-0.00041080,0.00709707,0.00017905,0.00009927 ,-0.00005254,0.00057026,0.00016743,-0.00006418,0.00006245,-0.00021863, 0.00001600,-0.00019707,0.00019676,0.00052955,0.00026972,0.00001820,-0. 00008243,0.00002373,-0.00005575,0.00008787,-0.00001162,0.00001386,0.00 000182,0.00001473,-0.00010328,-0.00014871,0.00001262,-0.06853911,-0.11 024378,-0.06518440,0.07681505,0.12502492,-0.00523828,-0.00016232,0.004 33814,-0.02269388,-0.00985723,-0.01268552,0.00091526,0.00072418,-0.002 45806,0.00003667,-0.00021166,0.00007871,-0.00015038,0.00003237,0.00019 916,0.00002956,-0.00016201,-0.00014513,0.00007198,0.00007089,-0.000012 29,0.00004953,0.00006912,-0.00003875,-0.00003987,0.00002224,-0.0000156 6,0.00026171,0.00002675,-0.00058648,-0.05384805,-0.06371556,-0.0937386 2,0.08398068,0.07606263,0.09988514,-0.00253910,0.00015591,0.00107055,- 0.01221583,0.02748423,-0.01121081,0.00162595,0.00070659,-0.00518623,-0 .00026299,0.00018934,0.00022623,-0.00011803,0.00006684,0.00008191,0.00 014129,0.00015117,0.00017204,-0.00032586,-0.00036720,-0.00069039,0.000 01675,0.00009215,-0.00017924,0.00000438,0.00001086,-0.00005025,0.00010 011,-0.00006052,-0.00024402,-0.05085142,0.04871862,-0.00178812,0.00629 705,-0.00974772,-0.00316529,0.05806544,0.00003759,0.00032536,0.0007039 3,0.01550429,-0.01513088,0.00905812,0.00145601,-0.00023069,-0.00004089 ,-0.00012858,-0.00008231,-0.00001409,0.00002245,-0.00009699,0.00003022 ,-0.00030455,-0.00040555,-0.00029387,-0.00023492,0.00037247,-0.0002095 9,0.00006230,-0.00008090,0.00000258,0.00007477,-0.00004345,0.00003079, 0.00009313,0.00020350,0.00004118,0.05085465,-0.21003873,0.01907335,0.0 0011077,-0.02148418,-0.00398464,-0.06719999,0.24662203,0.00112682,0.00 069668,-0.00284186,-0.01272979,0.01897554,-0.00129893,-0.00517431,-0.0 0049127,0.00416503,0.00013873,0.00039500,-0.00035125,0.00007225,-0.000 00973,-0.00014440,0.00006954,0.00017345,0.00002839,-0.00065443,-0.0003 3282,-0.00011556,-0.00019534,0.00000672,0.00013135,-0.00003576,-0.0000 1270,0.00004414,-0.00017475,-0.00008204,0.00022791,-0.00151841,0.01698 153,-0.03964679,-0.00191751,-0.01174499,0.00558988,0.02055558,-0.02459 547,0.03484550,-0.00042777,0.00059942,-0.00111980,0.01006649,-0.010215 51,0.00310075,-0.20134876,-0.19696290,-0.10549381,-0.03825612,-0.02122 959,-0.03004663,-0.00172967,0.00455880,-0.00116442,0.00126627,-0.00101 812,0.00079126,0.00002683,0.00035551,0.00019057,-0.00183214,0.00013568 ,-0.00084368,0.00004537,-0.00048441,-0.00001857,-0.00005541,-0.0000497 3,0.00004892,-0.00165227,0.00364300,-0.00206601,-0.00058183,0.00100038 ,-0.00052906,-0.00014962,0.00009000,0.00029637,0.45810272,-0.00056552, -0.00346153,-0.00102018,-0.00540372,-0.05380453,-0.00737357,-0.1954084 5,-0.34797499,-0.14524215,-0.02125986,0.00149261,-0.01401537,0.0023236 6,0.00538903,0.00224851,0.00175193,-0.00293455,0.00072411,-0.00038242, -0.00039958,-0.00037082,0.00041837,-0.00008772,0.00039658,-0.00002241, 0.00006049,0.00002804,0.00006820,0.00017605,0.00009594,-0.00229151,-0. 00575710,-0.00186891,0.00057612,-0.00125072,0.00056513,-0.00016130,0.0 0027043,-0.00030830,0.15032517,0.65518054,-0.00102563,0.00001454,0.000 01192,0.00327821,-0.01101810,0.00635030,-0.10566265,-0.14630441,-0.135 28367,-0.02987820,-0.01371345,-0.01408911,-0.00150028,0.00325355,0.000 26311,0.00090863,-0.00085761,0.00064211,0.00011765,0.00024716,-0.00004 456,-0.00087304,0.00005569,-0.00085121,0.00020334,-0.00027659,-0.00018 115,0.00005875,0.00000990,-0.00008854,-0.00212587,0.00251525,-0.000259 72,-0.00045013,0.00040806,-0.00048367,0.00016939,0.00019387,-0.0001449 7,0.21766874,0.13346667,0.27564182,-0.00012904,-0.00038158,0.00024732, 0.00142682,-0.00024858,-0.00437833,0.00571813,-0.01646931,-0.00174271, -0.00128379,-0.00117146,0.00144465,-0.00007079,-0.00004869,-0.00001583 ,-0.00007822,0.00002179,0.00006894,0.00004594,-0.00002726,-0.00015837, -0.00051688,-0.00022646,-0.00059826,0.00013400,0.00001113,-0.00014583, 0.00002713,0.00003627,-0.00002439,0.00001420,0.00029487,0.00022661,0.0 0005497,-0.00020916,-0.00017360,-0.00020444,0.00009072,0.00023831,-0.0 4958270,0.05042049,-0.00176473,0.05099312,-0.00000937,-0.00024462,0.00 006315,-0.00074331,-0.00175761,-0.00138667,-0.00250016,-0.03905191,-0. 00487984,-0.00138104,-0.00073297,-0.00064431,0.00058241,0.00014961,0.0 0044355,0.00013802,-0.00031296,0.00004020,-0.00000432,-0.00015048,-0.0 0005363,-0.00042310,0.00036508,-0.00024518,-0.00017262,0.00012790,-0.0 0012771,-0.00002743,-0.00006920,-0.00003869,-0.00050869,0.00029138,-0. 00014052,0.00021729,0.00024996,0.00016499,0.00005296,-0.00030983,0.000 02631,0.04759323,-0.21032758,0.01823209,-0.05085612,0.25858640,0.00025 833,-0.00005791,-0.00044967,-0.00444039,-0.00092695,0.00565691,-0.0006 9249,-0.01362443,0.00514522,0.00140935,-0.00051689,-0.00301136,-0.0000 0175,0.00006669,-0.00003808,0.00011346,-0.00003772,-0.00012847,-0.0001 4414,-0.00005928,0.00017431,-0.00061173,-0.00017258,0.00006952,-0.0001 9124,-0.00004959,0.00026727,-0.00003804,0.00000268,0.00005538,0.000272 00,-0.00006882,-0.00029932,-0.00018221,-0.00008254,0.00019770,0.000307 18,0.00010493,-0.00037647,-0.00193365,0.02000072,-0.04105723,0.0151003 7,-0.01517453,0.02976800,-0.00016189,0.00026577,-0.00005999,-0.0007712 6,-0.00121855,0.00128162,-0.02182090,-0.00809817,-0.01845078,0.0014270 3,-0.00078293,-0.00457167,0.00003551,0.00025010,0.00023989,0.00018325, -0.00029242,-0.00015599,0.00003099,-0.00009937,0.00005151,0.00003408,0 .00000805,0.00008377,-0.00040459,-0.00003864,0.00023143,-0.00000879,-0 .00004019,-0.00001984,-0.00060792,-0.00022387,-0.00006768,0.00057343,- 0.00027548,0.00023607,0.00018477,-0.00032388,-0.00014460,-0.17350547,0 .01963987,-0.07962998,-0.00660181,0.00797111,-0.00908327,0.20130679,0. 00010945,0.00008733,0.00003067,-0.00111412,-0.00082238,-0.00042980,-0. 02212429,0.00017544,-0.01428736,-0.00057441,-0.00159412,-0.00116996,-0 .00051387,0.00008642,-0.00033365,0.00003329,0.00028010,0.00006759,0.00 001358,0.00005407,0.00003187,0.00005564,-0.00007514,0.00003224,-0.0000 0367,-0.00007731,0.00003946,-0.00002489,-0.00004121,-0.00002308,-0.000 05450,-0.00196061,-0.00033701,0.00040517,0.00044613,0.00032575,0.00005 513,0.00013221,0.00007464,0.02182312,-0.03681117,0.01372861,0.01879972 ,-0.00674571,0.01063540,-0.01695768,0.04710287,-0.00008699,0.00012078, 0.00008281,0.00139859,-0.00057353,-0.00264372,-0.01961372,-0.00588123, -0.00591732,-0.00462066,-0.00130415,0.00573883,0.00022036,0.00009143,- 0.00008459,-0.00014226,-0.00016298,0.00021506,0.00006342,-0.00004439,- 0.00005291,0.00005310,0.00006459,-0.00004771,0.00029385,0.00011158,-0. 00064222,-0.00001128,-0.00002575,-0.00000619,-0.00026813,0.00003131,-0 .00006913,0.00016784,-0.00022599,0.00042955,-0.00012487,-0.00022958,0. 00018896,-0.07932142,0.01259902,-0.09014544,-0.00826450,0.00382942,0.0 0395590,0.11031950,-0.00825050,0.08895819,0.00009885,-0.00019379,0.000 02568,-0.00010581,0.00022862,0.00008466,-0.00009065,-0.00022786,-0.000 11624,0.00000818,-0.00002729,0.00019616,-0.00023172,-0.00009350,-0.000 13062,-0.00005941,0.00013527,0.00001952,-0.00004926,0.00011885,-0.0000 2458,0.00008196,-0.00000081,-0.00009673,0.00013556,-0.00002355,0.00003 190,0.00003716,0.00004731,-0.00000111,0.00057041,-0.00034343,0.0000932 5,-0.00026529,-0.00008003,-0.00017608,-0.00017815,0.00025135,0.0000149 7,-0.00052902,0.00021038,0.00091521,0.00009527,-0.00003460,-0.00031042 ,0.00009963,-0.00012777,-0.00041479,0.02335615,-0.00036918,0.00020995, 0.00013501,0.00027297,-0.00021362,-0.00012845,0.00022162,0.00024779,0. 00033830,-0.00019546,0.00025449,-0.00020877,0.00022610,0.00010715,0.00 018116,-0.00006731,-0.00032802,-0.00012468,0.00016778,-0.00012196,-0.0 0007372,-0.00002868,-0.00018315,0.00006866,-0.00005061,-0.00000989,-0. 00002368,0.00007445,0.00005904,0.00003255,-0.00161399,0.00017709,0.000 90377,0.00044279,0.00007220,-0.00019018,0.00046346,-0.00030933,-0.0003 0760,0.00057873,0.00059177,-0.00046728,-0.00014614,-0.00043986,0.00030 836,-0.00053757,-0.00017837,0.00012105,-0.09655313,0.52147849,-0.00014 309,0.00004639,0.00014029,0.00004783,-0.00038007,-0.00014256,0.0000139 4,0.00032996,0.00010956,-0.00019477,0.00004662,-0.00001223,0.00015418, 0.00008256,0.00019736,0.00004847,-0.00010456,0.00004952,0.00008844,-0. 00004218,-0.00006364,0.00002162,0.00002635,-0.00004309,-0.00005224,0.0 0004408,-0.00008924,0.00001571,-0.00003070,-0.00005376,-0.00002301,0.0 0051136,0.00038843,-0.00013424,-0.00023440,-0.00002487,0.00005767,-0.0 0013047,-0.00012579,0.00106690,-0.00011071,-0.00022830,-0.00014234,-0. 00004816,0.00008977,-0.00080617,0.00010839,0.00020154,0.00323165,0.007 34441,0.00566984,0.00011491,0.00029858,-0.00016389,-0.00062714,-0.0002 4698,-0.00006889,-0.00033886,0.00020785,0.00011225,0.00010049,-0.00010 403,-0.00015385,0.00026044,0.00008521,0.00009800,0.00014732,0.00003829 ,0.00006641,-0.00001219,-0.00023347,0.00014654,-0.00011198,0.00009888, 0.00010934,-0.00021763,0.00004324,-0.00004327,-0.00013637,-0.00016395, -0.00002416,0.00002527,0.00084137,-0.00117895,0.00034711,-0.00004982,0 .00077420,0.00028875,-0.00056390,0.00035842,0.00046437,-0.00039850,-0. 00077365,-0.00013935,0.00019895,0.00028781,-0.00007553,0.00025794,0.00 059944,-0.01773016,0.10023738,0.00338490,0.17828116,0.00064836,-0.0005 8313,-0.00025729,-0.00043622,0.00060477,0.00048658,-0.00014184,-0.0004 9387,-0.00044345,0.00025636,-0.00037691,0.00035371,-0.00051894,-0.0002 0037,-0.00036638,0.00004527,0.00052142,0.00017852,-0.00041290,0.000357 23,0.00010963,0.00005261,0.00024258,-0.00015230,0.00016039,-0.00000897 ,0.00005893,-0.00010247,-0.00003251,-0.00004170,0.00232777,-0.00140125 ,-0.00116833,-0.00058066,0.00023670,0.00008558,-0.00098394,0.00082097, 0.00066842,-0.00136199,-0.00042008,0.00083504,0.00021617,0.00050441,-0 .00052949,0.00122053,-0.00012240,-0.00041993,0.07747677,-0.49930034,-0 .02351307,-0.28811506,0.75080997,0.00017598,0.00018478,-0.00025614,0.0 0056982,0.00030395,-0.00008672,0.00038348,-0.00028336,0.00011182,0.000 08820,0.00000740,-0.00013814,0.00000508,-0.00005801,-0.00014834,-0.000 09902,-0.00012324,-0.00019035,-0.00009420,-0.00001261,0.00016429,-0.00 005054,-0.00007234,0.00010340,0.00000944,-0.00005163,0.00011707,-0.000 00701,0.00009541,0.00014051,-0.00182785,-0.00039483,-0.00019318,0.0009 8290,0.00039702,-0.00030864,0.00053981,-0.00002885,-0.00011196,-0.0004 3394,0.00019677,-0.00047159,0.00004103,-0.00013645,0.00014429,0.000483 89,-0.00022228,0.00005662,-0.00150672,-0.00000804,-0.00281019,0.128340 97,-0.14807235,0.11040952,-0.00012198,-0.00005106,0.00011564,0.0001174 0,0.00013063,-0.00002259,0.00012377,-0.00010839,-0.00001108,-0.0000420 3,0.00004654,0.00005605,-0.00009381,-0.00005939,-0.00004694,-0.0001109 1,-0.00005147,-0.00008193,0.00006766,0.00007877,-0.00006458,0.00005421 ,-0.00005686,-0.00003190,0.00010019,-0.00002536,0.00003220,0.00007885, 0.00010106,0.00003544,-0.00092854,-0.00020926,0.00107700,0.00004435,0. 00005753,-0.00034090,0.00012146,0.00010768,-0.00032650,-0.00032123,0.0 0015908,0.00036416,0.00009781,-0.00009335,-0.00011941,0.00008232,-0.00 005757,-0.00024737,-0.00524337,-0.00312435,-0.00663554,-0.16064014,0.2 1025016,-0.12760066,0.16661321,-0.00016954,0.00026246,0.00003282,0.000 01883,-0.00021745,-0.00017921,-0.00000676,0.00020908,0.00009508,-0.000 06581,0.00010679,-0.00011355,0.00019490,0.00009111,0.00013561,0.000034 93,-0.00012015,-0.00000951,0.00016567,-0.00021363,0.00000021,-0.000026 97,-0.00005887,0.00004990,-0.00008249,0.00001393,-0.00003351,0.0000076 9,-0.00003984,-0.00000285,-0.00019038,0.00094335,-0.00012661,-0.000009 75,-0.00018509,0.00013407,0.00037331,-0.00053405,-0.00011381,0.0006196 1,0.00006872,-0.00032281,-0.00010670,-0.00013157,0.00018168,-0.0004665 9,0.00006402,0.00014905,0.01923690,-0.02211025,0.01605487,0.18756631,- 0.25115885,0.14827655,-0.20709239,0.27300776,-0.00008992,-0.00019370,0 .00011652,-0.00000369,0.00000269,0.00014692,-0.00009469,0.00002517,-0. 00009070,-0.00000465,-0.00001321,0.00009755,-0.00009691,-0.00000490,-0 .00001350,0.00002758,0.00009554,0.00007501,0.00001998,0.00006109,-0.00 010689,0.00003344,0.00002654,-0.00005907,0.00004245,0.00000622,-0.0000 2235,0.00001411,-0.00001905,-0.00005341,0.00121301,-0.00039364,0.00038 922,-0.00057323,-0.00000242,-0.00022054,-0.00054122,0.00028848,-0.0000 6294,-0.00019215,-0.00001146,0.00041983,0.00004128,0.00007617,-0.00016 322,0.00006241,-0.00002101,-0.00021831,-0.00183573,-0.00790089,-0.0032 5177,-0.13187160,0.17218815,-0.10653374,0.13384894,-0.16420829,0.10955 201||0.00000565,0.00000408,-0.00002998,0.00004443,0.00000549,-0.000076 19,0.00006098,0.00000286,-0.00002969,0.00005921,0.00003061,-0.00001055 ,0.00001943,0.00003740,0.00000289,-0.00001341,0.00002906,0.00000297,-0 .00000151,-0.00000187,-0.00000282,0.00000660,0.00000448,-0.00000109,0. 00000021,0.00000487,0.00000081,-0.00000670,0.00000020,0.00000034,0.000 11951,-0.00002830,-0.00011999,0.00001708,-0.00000025,-0.00001065,0.000 01026,-0.00000370,-0.00001297,0.00006765,-0.00001240,-0.00000524,0.000 00582,0.00000042,0.00000153,0.00000661,-0.00000260,-0.00000070,-0.0003 2490,-0.00000912,-0.00002063,-0.00028825,-0.00009231,0.00014418,0.0002 1131,0.00003108,0.00016778|||@ HUMANKIND PERIODICALLY GOES THROUGH A SPEEDUP OF ITS AFFAIRS, THEREBY EXPERIENCING THE RACE BETWEEN THE RENEWABLE VITALITY OF THE LIVING, AND THE BECKONING VITIATION OF DECADENCE. IN THIS PERIODIC RACE, ANY PAUSE BECOMES A LUXURY. ONLY THEN CAN ONE REFLECT THAT ALL IS PERMITTED; ALL IS POSSIBLE. -- THE APOCRYPHA OF MUAD'DIB CHILDREN OF DUNE, BY FRANK HERBERT 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 08:47:17 2016.