Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4980. 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-PRODUCT.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 -1.27796 0.33546 0. C -0.2071 1.21866 0.21193 C -0.44055 2.60843 0.19292 C -1.73272 3.09891 -0.02961 C -2.79392 2.21302 -0.22976 C -2.5642 0.83269 -0.21804 H -1.10772 -0.73938 0.01045 H -1.91159 4.17337 -0.0507 H -3.79842 2.59657 -0.39954 H -3.39185 0.1431 -0.37957 C 1.15976 0.70705 0.47174 H 1.40585 0.78331 1.55308 H 1.26767 -0.36758 0.23618 C 0.72903 3.53746 0.35619 H 0.5055 4.58312 0.0632 H 1.13642 3.53064 1.38515 O 1.75358 3.16067 -0.57144 S 2.43036 1.62166 -0.50088 O 3.59712 1.63303 0.38238 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 -1.277955 0.335463 0.000000 2 6 0 -0.207100 1.218658 0.211928 3 6 0 -0.440553 2.608428 0.192920 4 6 0 -1.732721 3.098915 -0.029614 5 6 0 -2.793922 2.213021 -0.229761 6 6 0 -2.564200 0.832688 -0.218042 7 1 0 -1.107720 -0.739382 0.010446 8 1 0 -1.911589 4.173371 -0.050699 9 1 0 -3.798417 2.596566 -0.399543 10 1 0 -3.391853 0.143100 -0.379574 11 6 0 1.159765 0.707050 0.471742 12 1 0 1.405855 0.783309 1.553085 13 1 0 1.267672 -0.367577 0.236180 14 6 0 0.729026 3.537455 0.356193 15 1 0 0.505502 4.583118 0.063199 16 1 0 1.136421 3.530639 1.385148 17 8 0 1.753583 3.160670 -0.571435 18 16 0 2.430360 1.621658 -0.500879 19 8 0 3.597121 1.633031 0.382384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404165 0.000000 3 C 2.429985 1.409369 0.000000 4 C 2.800777 2.433357 1.399928 0.000000 5 C 2.424081 2.806331 2.423500 1.396787 0.000000 6 C 1.396138 2.426884 2.798574 2.421290 1.399367 7 H 1.088293 2.164632 3.418514 3.889056 3.408469 8 H 3.890193 3.421197 2.161561 1.089447 2.157208 9 H 3.409538 3.894879 3.409751 2.157846 1.088550 10 H 2.156303 3.413115 3.887899 3.407643 2.159754 11 C 2.510597 1.482419 2.500799 3.786668 4.288554 12 H 3.132965 2.142394 2.930926 4.209231 4.781291 13 H 2.651465 2.166030 3.431692 4.592339 4.834577 14 C 3.795734 2.504788 1.502553 2.530091 3.809019 15 H 4.607308 3.442312 2.193456 2.687213 4.073007 16 H 4.237569 2.920059 2.181451 3.227989 4.448780 17 O 4.183127 2.868683 2.388189 3.528697 4.657744 18 S 3.956864 2.761647 3.114035 4.442479 5.264631 19 O 5.059276 3.830517 4.158138 5.543084 6.446437 6 7 8 9 10 6 C 0.000000 7 H 2.155213 0.000000 8 H 3.407942 4.978463 0.000000 9 H 2.160439 4.305402 2.483571 0.000000 10 H 1.089327 2.479547 4.306092 2.487004 0.000000 11 C 3.789393 2.728818 4.660638 5.377079 4.664762 12 H 4.347489 3.319093 5.007003 5.846802 5.211817 13 H 4.041064 2.414888 5.550696 5.903859 4.727697 14 C 4.300098 4.667388 2.746416 4.685525 5.389308 15 H 4.854677 5.561859 2.454220 4.762797 5.924456 16 H 4.852190 5.015880 3.430034 5.330125 5.924097 17 O 4.918093 4.871965 3.837997 5.583230 5.968086 18 S 5.064395 4.284153 5.056325 6.305424 6.008245 19 O 6.242030 5.282255 6.081676 7.498919 7.186532 11 12 13 14 15 11 C 0.000000 12 H 1.111610 0.000000 13 H 1.105422 1.754386 0.000000 14 C 2.865324 3.078306 3.943834 0.000000 15 H 3.952072 4.179587 5.012007 1.108701 0.000000 16 H 2.967744 2.765613 4.066134 1.106692 1.803697 17 O 2.731500 3.207233 3.651970 1.432543 1.995952 18 S 1.843071 2.443605 2.419122 2.701738 3.576802 19 O 2.608856 2.625684 3.074109 3.442890 4.285207 16 17 18 19 16 H 0.000000 17 O 2.084702 0.000000 18 S 2.979192 1.682725 0.000000 19 O 3.265195 2.577224 1.463426 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 -1.702926 -1.500151 -0.009648 2 6 0 -0.602080 -0.660101 0.223016 3 6 0 -0.790143 0.736303 0.254798 4 6 0 -2.067375 1.275899 0.061636 5 6 0 -3.158564 0.432425 -0.159440 6 6 0 -2.973981 -0.954175 -0.198141 7 1 0 -1.567825 -2.579643 -0.038383 8 1 0 -2.211205 2.355657 0.079805 9 1 0 -4.151348 0.854030 -0.306312 10 1 0 -3.825023 -1.610488 -0.375944 11 6 0 0.749422 -1.224526 0.451997 12 1 0 1.006734 -1.194439 1.532998 13 1 0 0.820220 -2.293111 0.178005 14 6 0 0.410469 1.620652 0.439518 15 1 0 0.218838 2.682681 0.185368 16 1 0 0.825850 1.564384 1.463753 17 8 0 1.414523 1.243835 -0.510252 18 16 0 2.041204 -0.317807 -0.499880 19 8 0 3.214920 -0.375350 0.372298 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4136556 0.6916311 0.5691723 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0610265441 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) = -0.787826800126E-01 A.U. after 21 cycles NFock= 20 Conv=0.85D-08 -V/T= 0.9977 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=2.79D-01 Max=3.34D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.98D-02 Max=4.88D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.07D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.71D-03 Max=3.60D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.20D-03 Max=1.23D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.28D-04 Max=2.85D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.36D-05 Max=9.18D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.48D-05 Max=2.08D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=5.50D-06 Max=5.90D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 34 RMS=1.56D-06 Max=1.78D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 14 RMS=3.71D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=9.78D-08 Max=1.01D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.14D-08 Max=1.62D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.85D-09 Max=3.33D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.69 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 -- -1.15942 -1.11270 -1.07174 -1.00422 -0.98256 Alpha occ. eigenvalues -- -0.91677 -0.87111 -0.80667 -0.78770 -0.71699 Alpha occ. eigenvalues -- -0.65361 -0.62172 -0.61104 -0.58677 -0.56311 Alpha occ. eigenvalues -- -0.54466 -0.53560 -0.52719 -0.51859 -0.49435 Alpha occ. eigenvalues -- -0.47696 -0.46786 -0.45691 -0.44895 -0.40697 Alpha occ. eigenvalues -- -0.39921 -0.36655 -0.35937 -0.32571 Alpha virt. eigenvalues -- -0.00558 -0.00253 0.01016 0.03097 0.04481 Alpha virt. eigenvalues -- 0.08312 0.11314 0.12316 0.13308 0.15682 Alpha virt. eigenvalues -- 0.16385 0.16853 0.17330 0.17547 0.18319 Alpha virt. eigenvalues -- 0.19014 0.19504 0.19889 0.20413 0.20778 Alpha virt. eigenvalues -- 0.21005 0.21369 0.21483 0.21761 0.22124 Alpha virt. eigenvalues -- 0.23014 0.23437 0.26650 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.206411 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.907929 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.103181 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.122815 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.167240 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.110693 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 0.845924 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850808 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848915 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853932 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.611308 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.792598 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 0.810410 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.016932 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.845832 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.864280 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.563596 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.779252 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 6.697943 Mulliken charges: 1 1 C -0.206411 2 C 0.092071 3 C -0.103181 4 C -0.122815 5 C -0.167240 6 C -0.110693 7 H 0.154076 8 H 0.149192 9 H 0.151085 10 H 0.146068 11 C -0.611308 12 H 0.207402 13 H 0.189590 14 C -0.016932 15 H 0.154168 16 H 0.135720 17 O -0.563596 18 S 1.220748 19 O -0.697943 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.052336 2 C 0.092071 3 C -0.103181 4 C 0.026377 5 C -0.016155 6 C 0.035376 11 C -0.214316 14 C 0.272955 17 O -0.563596 18 S 1.220748 19 O -0.697943 APT charges: 1 1 C -0.272497 2 C 0.209117 3 C -0.149392 4 C -0.104918 5 C -0.264223 6 C -0.101219 7 H 0.181291 8 H 0.173947 9 H 0.194574 10 H 0.182172 11 C -0.817320 12 H 0.207518 13 H 0.214880 14 C 0.106305 15 H 0.128979 16 H 0.105164 17 O -0.761440 18 S 1.590265 19 O -0.823249 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.091206 2 C 0.209117 3 C -0.149392 4 C 0.069029 5 C -0.069649 6 C 0.080953 11 C -0.394922 14 C 0.340449 17 O -0.761440 18 S 1.590265 19 O -0.823249 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.1241 Y= -0.7901 Z= -0.5608 Tot= 4.2363 N-N= 3.410610265441D+02 E-N=-6.103209797671D+02 KE=-3.436864492448D+01 Exact polarizability: 142.492 -4.416 103.214 8.408 -0.863 38.375 Approx polarizability: 107.480 -6.813 96.121 10.645 -0.866 30.205 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 --- -0.9978 -0.1054 -0.0089 0.7093 1.7751 6.0367 Low frequencies --- 53.5713 118.2301 147.2327 Diagonal vibrational polarizability: 27.1096963 32.8145919 45.7674757 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 -- 53.5708 118.2296 147.2320 Red. masses -- 5.9782 5.0204 3.6344 Frc consts -- 0.0101 0.0413 0.0464 IR Inten -- 3.9134 2.9431 4.8046 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.07 -0.06 -0.02 0.15 -0.05 -0.02 0.16 2 6 0.00 -0.02 -0.14 -0.02 0.00 -0.08 0.00 -0.06 0.09 3 6 0.02 -0.02 -0.06 -0.02 0.00 -0.16 0.04 -0.05 0.08 4 6 0.00 0.00 0.11 -0.02 -0.02 -0.20 0.10 0.01 -0.11 5 6 -0.04 0.03 0.20 -0.05 -0.03 0.00 0.08 0.06 -0.17 6 6 -0.06 0.03 0.10 -0.08 -0.04 0.22 -0.01 0.04 0.04 7 1 -0.06 0.01 -0.15 -0.07 -0.03 0.28 -0.12 -0.03 0.29 8 1 0.01 0.00 0.19 0.00 -0.01 -0.34 0.16 0.02 -0.20 9 1 -0.05 0.05 0.34 -0.05 -0.03 -0.01 0.12 0.11 -0.36 10 1 -0.08 0.05 0.15 -0.11 -0.06 0.44 -0.04 0.07 0.07 11 6 -0.02 -0.09 -0.23 -0.01 -0.02 -0.19 0.01 -0.10 -0.09 12 1 -0.06 -0.32 -0.21 -0.02 -0.21 -0.18 0.10 -0.27 -0.11 13 1 -0.05 -0.04 -0.45 -0.02 0.02 -0.37 -0.02 -0.06 -0.27 14 6 0.03 -0.02 -0.14 -0.06 0.02 0.00 0.06 -0.10 0.15 15 1 0.02 -0.03 -0.18 -0.06 0.02 -0.01 0.08 -0.05 0.38 16 1 0.07 0.02 -0.16 -0.24 0.02 0.08 0.17 -0.31 0.10 17 8 -0.02 -0.06 -0.18 0.14 0.12 0.19 -0.08 -0.01 -0.04 18 16 0.11 0.00 0.03 0.05 0.08 0.00 -0.02 0.02 -0.05 19 8 -0.10 0.14 0.32 0.02 -0.18 0.01 -0.07 0.17 0.03 4 5 6 A A A Frequencies -- 236.8081 274.8909 290.1649 Red. masses -- 5.0318 4.3334 4.6618 Frc consts -- 0.1663 0.1929 0.2313 IR Inten -- 17.0658 2.4109 19.4472 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 -0.14 0.10 -0.03 -0.12 0.00 -0.03 0.02 2 6 -0.04 -0.06 -0.14 0.04 0.01 -0.07 0.02 -0.06 0.04 3 6 -0.01 -0.05 -0.14 0.07 0.02 -0.07 0.10 -0.05 -0.02 4 6 0.02 0.01 -0.13 0.08 0.00 -0.12 0.09 -0.04 0.07 5 6 -0.06 0.05 0.11 0.07 -0.05 0.10 0.08 0.01 0.02 6 6 -0.10 0.05 0.10 0.07 -0.05 0.09 0.03 0.00 -0.06 7 1 -0.12 -0.01 -0.25 0.16 -0.02 -0.24 -0.03 -0.04 0.05 8 1 0.09 0.03 -0.22 0.07 0.00 -0.24 0.11 -0.04 0.14 9 1 -0.07 0.08 0.30 0.04 -0.07 0.26 0.09 0.05 0.03 10 1 -0.15 0.07 0.28 0.04 -0.06 0.23 0.02 0.04 -0.16 11 6 -0.03 0.01 0.10 0.01 0.07 0.09 -0.03 -0.17 -0.01 12 1 -0.18 0.22 0.12 0.02 0.34 0.09 0.00 -0.31 -0.01 13 1 0.03 -0.03 0.29 0.08 0.00 0.37 -0.06 -0.13 -0.15 14 6 0.01 -0.13 0.07 0.09 -0.03 0.09 -0.01 0.13 -0.14 15 1 0.09 -0.08 0.23 0.12 0.03 0.34 -0.16 0.04 -0.48 16 1 -0.09 -0.31 0.10 0.13 -0.27 0.06 -0.14 0.50 -0.07 17 8 0.06 -0.03 0.10 0.03 0.09 -0.03 0.20 0.10 0.14 18 16 0.01 -0.08 0.04 -0.11 0.01 -0.07 -0.15 -0.06 0.00 19 8 0.14 0.29 -0.12 -0.25 -0.07 0.12 -0.11 0.16 -0.04 7 8 9 A A A Frequencies -- 344.3929 347.8905 426.9769 Red. masses -- 4.2247 3.9816 3.2535 Frc consts -- 0.2952 0.2839 0.3495 IR Inten -- 9.5625 11.3575 37.6626 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.09 -0.04 -0.03 0.00 0.15 0.01 0.02 -0.08 2 6 0.06 0.21 0.00 -0.05 0.07 -0.04 0.04 -0.06 0.06 3 6 -0.05 0.19 0.05 -0.05 0.07 -0.06 -0.05 -0.07 0.14 4 6 -0.10 0.06 -0.08 -0.12 -0.01 0.14 0.01 0.01 -0.05 5 6 -0.02 -0.08 -0.01 -0.06 -0.05 -0.06 -0.02 0.07 -0.03 6 6 0.10 -0.07 0.07 -0.02 -0.05 -0.08 -0.01 0.07 0.07 7 1 0.31 0.11 -0.12 -0.02 0.00 0.40 -0.03 0.02 -0.29 8 1 -0.21 0.04 -0.21 -0.22 -0.03 0.39 0.11 0.03 -0.20 9 1 -0.06 -0.20 -0.02 -0.05 -0.08 -0.16 0.00 0.08 -0.11 10 1 0.15 -0.17 0.18 0.02 -0.07 -0.20 -0.03 0.07 0.17 11 6 -0.03 -0.06 -0.12 -0.02 0.14 -0.03 0.09 0.03 0.00 12 1 -0.02 -0.37 -0.11 0.01 0.40 -0.03 0.22 0.34 -0.03 13 1 -0.27 -0.02 -0.36 -0.04 0.07 0.24 0.11 -0.02 0.28 14 6 0.02 0.09 0.08 0.07 -0.08 0.02 -0.13 0.03 -0.01 15 1 0.18 0.10 0.02 0.19 -0.04 0.13 -0.20 -0.06 -0.41 16 1 0.00 0.07 0.09 0.00 -0.26 0.04 -0.18 0.41 0.02 17 8 -0.05 -0.12 0.09 0.18 0.01 0.08 -0.04 -0.10 0.14 18 16 -0.03 -0.12 0.00 0.05 -0.08 -0.12 0.07 -0.02 -0.13 19 8 0.00 0.08 -0.02 -0.07 0.09 0.08 -0.06 0.02 0.07 10 11 12 A A A Frequencies -- 448.3761 470.2951 555.4875 Red. masses -- 3.0420 3.6553 4.0270 Frc consts -- 0.3603 0.4763 0.7321 IR Inten -- 11.2259 0.2753 5.0586 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.01 -0.08 -0.01 -0.15 -0.09 -0.15 0.07 2 6 -0.06 0.01 0.27 -0.10 0.02 0.03 -0.15 0.01 -0.10 3 6 -0.02 0.02 0.06 0.04 0.03 0.23 0.08 0.04 0.06 4 6 -0.02 -0.03 -0.15 0.01 -0.08 0.04 0.14 0.04 -0.06 5 6 -0.09 -0.03 0.16 0.02 -0.07 -0.14 0.19 -0.07 0.12 6 6 -0.04 -0.02 -0.13 -0.15 -0.10 0.13 -0.03 -0.10 -0.10 7 1 0.01 0.04 -0.20 0.04 0.02 -0.44 -0.04 -0.14 0.27 8 1 0.01 -0.02 -0.50 -0.05 -0.09 -0.06 0.09 0.04 -0.23 9 1 -0.13 -0.04 0.43 0.09 0.01 -0.44 0.17 -0.02 0.31 10 1 0.03 -0.02 -0.43 -0.21 -0.10 0.41 -0.09 0.06 -0.29 11 6 -0.02 -0.01 0.01 -0.09 0.06 -0.01 -0.13 0.13 -0.10 12 1 0.18 -0.20 -0.04 -0.11 0.05 0.00 -0.22 0.32 -0.07 13 1 -0.10 0.04 -0.20 -0.08 0.06 -0.03 -0.08 0.10 0.07 14 6 0.05 -0.04 -0.02 0.13 0.04 -0.01 0.03 0.11 0.06 15 1 0.07 -0.03 0.04 0.04 0.01 -0.08 0.03 0.05 -0.21 16 1 0.08 -0.10 -0.03 0.27 0.15 -0.07 0.05 0.35 0.06 17 8 0.09 0.03 -0.02 0.12 0.07 -0.07 -0.08 -0.12 0.06 18 16 0.04 0.01 -0.04 0.01 0.00 0.02 0.02 0.01 0.00 19 8 0.00 0.01 0.01 0.03 0.01 -0.01 0.02 0.02 -0.01 13 14 15 A A A Frequencies -- 579.4885 636.4669 695.1220 Red. masses -- 5.4791 8.1009 4.5650 Frc consts -- 1.0840 1.9335 1.2996 IR Inten -- 4.4410 74.3256 19.9417 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.25 0.05 0.00 -0.07 0.05 0.05 0.01 0.08 2 6 0.15 0.02 -0.13 -0.01 -0.02 -0.08 0.08 -0.01 -0.21 3 6 0.18 0.03 -0.01 -0.05 -0.04 0.14 -0.08 -0.06 0.28 4 6 0.05 -0.28 -0.04 0.01 0.04 -0.04 -0.05 -0.04 -0.06 5 6 -0.17 -0.06 0.01 0.01 0.02 0.05 -0.14 0.04 0.04 6 6 -0.22 -0.02 -0.09 0.05 0.03 -0.03 0.09 0.08 -0.03 7 1 -0.13 0.22 0.32 -0.05 -0.07 0.11 -0.04 0.00 0.29 8 1 0.01 -0.27 0.01 0.08 0.05 -0.29 0.10 -0.01 -0.51 9 1 -0.10 0.15 0.19 -0.01 -0.01 0.08 -0.15 -0.02 0.01 10 1 -0.10 -0.16 -0.10 0.04 0.07 -0.16 0.17 0.00 -0.18 11 6 0.10 -0.09 0.04 0.02 0.01 -0.08 0.09 0.11 -0.13 12 1 0.06 0.12 0.05 -0.10 0.18 -0.04 -0.15 0.19 -0.05 13 1 0.12 -0.13 0.25 -0.05 -0.07 0.16 0.26 0.08 0.00 14 6 0.09 0.19 0.12 -0.14 0.12 0.06 0.06 -0.13 -0.04 15 1 0.08 0.16 0.04 -0.47 0.13 0.34 -0.07 -0.18 -0.20 16 1 0.14 0.25 0.09 -0.02 0.08 0.01 0.21 0.08 -0.09 17 8 -0.09 -0.02 0.01 -0.12 0.46 -0.10 0.11 -0.04 -0.03 18 16 0.01 -0.01 -0.02 0.08 -0.26 -0.01 -0.10 0.02 0.08 19 8 -0.01 -0.01 0.01 0.08 -0.02 0.05 -0.02 0.00 -0.03 16 17 18 A A A Frequencies -- 744.2612 799.9019 829.9306 Red. masses -- 4.5863 1.2239 5.0693 Frc consts -- 1.4968 0.4614 2.0572 IR Inten -- 25.3962 55.3056 8.5702 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 -0.01 0.01 0.05 -0.05 0.25 -0.02 2 6 -0.01 -0.02 0.16 0.01 0.00 -0.02 0.10 0.07 -0.06 3 6 0.07 -0.04 -0.15 0.00 0.01 -0.04 -0.08 -0.01 0.08 4 6 0.08 -0.10 0.04 0.00 0.01 0.05 0.05 0.16 0.03 5 6 0.01 0.00 -0.01 0.00 -0.01 0.06 0.26 -0.11 0.05 6 6 -0.06 0.01 0.02 -0.02 -0.01 0.06 -0.21 -0.17 -0.06 7 1 0.02 0.05 -0.38 0.08 0.03 -0.39 0.09 0.24 0.29 8 1 0.11 -0.09 0.16 0.05 0.02 -0.35 -0.01 0.14 -0.24 9 1 0.08 0.14 -0.12 0.11 0.03 -0.55 0.30 0.02 0.01 10 1 -0.03 0.01 -0.10 0.09 0.02 -0.54 -0.24 -0.12 0.03 11 6 0.19 0.34 -0.19 -0.01 -0.05 -0.03 0.11 0.01 0.07 12 1 0.25 0.02 -0.16 -0.04 0.14 -0.01 0.10 -0.23 0.06 13 1 0.20 0.35 -0.42 0.01 -0.09 0.19 0.08 0.05 -0.15 14 6 -0.02 0.00 -0.01 0.00 0.01 -0.02 -0.14 -0.18 -0.09 15 1 0.00 0.02 0.09 0.06 0.04 0.08 -0.20 -0.17 -0.05 16 1 -0.14 -0.10 0.04 -0.05 -0.09 0.00 -0.19 -0.19 -0.05 17 8 -0.05 -0.02 0.02 -0.01 -0.01 0.01 0.01 0.03 0.01 18 16 -0.08 -0.09 0.07 0.00 0.01 0.00 -0.01 -0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 19 20 21 A A A Frequencies -- 863.2433 881.4727 902.6836 Red. masses -- 1.8063 2.9626 1.4493 Frc consts -- 0.7931 1.3563 0.6958 IR Inten -- 78.9866 4.6195 10.0052 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 -0.06 -0.15 -0.06 0.03 0.01 -0.10 2 6 0.00 0.03 -0.07 0.00 -0.10 -0.04 -0.02 0.00 0.06 3 6 0.03 -0.03 -0.01 -0.06 0.07 0.00 0.02 0.00 -0.02 4 6 0.02 -0.07 0.03 -0.09 0.15 0.02 0.01 -0.05 0.10 5 6 -0.03 0.02 0.04 -0.02 -0.01 0.03 -0.01 0.00 0.04 6 6 0.03 0.02 0.03 -0.08 -0.02 -0.02 0.03 0.02 -0.06 7 1 -0.01 -0.02 0.16 -0.24 -0.18 0.19 -0.08 -0.02 0.54 8 1 0.13 -0.05 -0.22 -0.17 0.14 -0.25 0.13 -0.02 -0.52 9 1 0.05 0.06 -0.32 -0.03 -0.08 -0.20 0.06 0.05 -0.26 10 1 0.06 0.03 -0.15 -0.18 0.10 0.01 -0.03 -0.02 0.40 11 6 -0.06 0.11 0.16 0.21 -0.01 0.07 -0.03 -0.01 -0.05 12 1 -0.22 -0.51 0.17 0.22 -0.29 0.06 0.09 0.17 -0.07 13 1 -0.09 0.25 -0.52 0.42 0.05 -0.19 -0.10 -0.05 0.12 14 6 -0.01 -0.02 0.03 0.09 0.16 0.03 -0.02 0.02 -0.04 15 1 -0.09 -0.05 -0.08 0.31 0.19 0.10 0.08 0.07 0.13 16 1 -0.03 0.08 0.03 0.10 0.02 0.02 -0.08 -0.17 -0.01 17 8 -0.01 0.00 0.01 0.02 -0.02 -0.01 -0.01 -0.01 0.01 18 16 0.03 -0.01 -0.04 -0.02 -0.01 -0.01 0.00 0.00 0.01 19 8 -0.03 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 948.9395 970.5362 984.8792 Red. masses -- 1.5579 1.7078 1.6953 Frc consts -- 0.8265 0.9478 0.9688 IR Inten -- 8.2858 5.8603 0.6161 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.10 0.02 0.00 -0.08 0.01 0.00 -0.08 2 6 0.00 0.01 0.05 0.00 -0.01 0.00 0.00 0.01 0.02 3 6 0.01 -0.01 -0.04 -0.02 0.01 0.10 0.01 0.00 -0.04 4 6 -0.02 0.04 -0.08 0.05 -0.04 -0.09 -0.03 0.00 0.10 5 6 -0.02 0.00 0.09 0.01 -0.01 0.01 0.02 0.01 -0.15 6 6 -0.01 -0.02 0.05 -0.01 0.02 0.09 -0.02 -0.01 0.14 7 1 -0.05 -0.01 0.46 -0.09 -0.03 0.35 -0.04 -0.01 0.28 8 1 -0.10 0.02 0.36 -0.03 -0.05 0.42 0.06 0.02 -0.39 9 1 0.04 -0.04 -0.45 0.05 0.08 0.00 -0.11 -0.05 0.57 10 1 0.04 0.00 -0.24 0.07 0.04 -0.42 0.09 0.03 -0.56 11 6 0.01 -0.01 -0.03 -0.01 0.01 0.00 0.00 0.00 0.00 12 1 0.18 0.10 -0.07 -0.01 0.00 0.00 0.08 0.02 -0.02 13 1 -0.08 -0.04 0.08 0.00 0.01 -0.02 -0.05 -0.01 0.02 14 6 0.05 -0.07 0.08 -0.08 0.08 -0.10 0.02 -0.02 0.03 15 1 -0.21 -0.16 -0.25 0.24 0.20 0.34 -0.06 -0.05 -0.09 16 1 0.14 0.34 0.03 -0.12 -0.45 -0.07 0.03 0.12 0.02 17 8 -0.01 0.02 -0.02 0.02 -0.03 0.02 -0.01 0.01 0.00 18 16 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.02 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 25 26 27 A A A Frequencies -- 1041.7357 1068.2249 1080.9243 Red. masses -- 1.5236 8.9384 2.6282 Frc consts -- 0.9742 6.0095 1.8092 IR Inten -- 33.3863 200.0376 79.8387 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.05 0.01 -0.09 -0.03 -0.02 0.05 -0.04 0.02 2 6 0.04 0.07 -0.06 0.07 0.07 0.03 -0.03 -0.02 -0.06 3 6 0.03 -0.05 0.02 0.05 -0.09 -0.01 -0.03 0.07 0.04 4 6 -0.05 -0.02 -0.01 -0.11 0.02 -0.01 0.06 -0.01 0.00 5 6 0.01 0.06 0.01 0.02 0.09 0.01 -0.03 -0.05 -0.01 6 6 0.02 -0.05 -0.01 0.03 -0.10 0.00 -0.03 0.05 0.00 7 1 0.07 -0.03 -0.09 0.16 0.00 0.05 -0.16 -0.06 -0.07 8 1 0.13 0.00 -0.01 0.18 0.06 0.02 -0.13 -0.04 0.01 9 1 -0.03 -0.04 0.00 -0.10 -0.19 -0.03 0.05 0.14 0.02 10 1 -0.12 0.14 -0.01 -0.16 0.15 -0.02 0.03 -0.03 0.00 11 6 0.01 0.02 0.03 0.04 0.01 -0.03 0.02 0.01 0.03 12 1 0.68 -0.06 -0.14 0.00 0.11 -0.02 0.51 -0.06 -0.10 13 1 -0.60 -0.03 0.05 -0.14 -0.01 0.08 -0.45 -0.04 0.05 14 6 -0.04 0.03 0.01 0.00 0.05 0.00 0.17 -0.11 -0.14 15 1 -0.08 0.03 0.13 -0.36 0.03 0.32 0.38 -0.05 -0.29 16 1 0.08 -0.08 -0.04 0.30 -0.01 -0.12 -0.27 0.00 0.07 17 8 0.03 -0.03 -0.02 0.02 -0.02 0.01 -0.14 0.09 0.10 18 16 -0.03 0.01 0.00 0.22 -0.02 0.17 0.03 0.00 0.03 19 8 0.05 0.00 0.03 -0.46 0.02 -0.33 -0.05 0.00 -0.04 28 29 30 A A A Frequencies -- 1103.3572 1128.9132 1149.2323 Red. masses -- 2.7226 1.3050 1.4410 Frc consts -- 1.9529 0.9799 1.1214 IR Inten -- 8.2554 21.4868 7.9025 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.04 -0.03 0.01 0.01 0.00 -0.07 0.04 -0.01 2 6 0.02 0.12 0.04 -0.01 -0.01 0.00 0.02 0.03 0.01 3 6 0.07 -0.07 0.02 0.01 0.02 -0.02 0.03 0.00 0.01 4 6 -0.09 0.00 -0.02 0.01 0.01 0.00 -0.05 -0.08 -0.01 5 6 -0.02 0.13 0.01 0.01 -0.03 0.00 0.10 -0.03 0.01 6 6 0.03 -0.12 0.00 0.00 0.03 0.00 0.08 0.06 0.02 7 1 0.46 0.03 0.12 -0.14 -0.01 -0.03 -0.40 0.00 -0.06 8 1 0.42 0.07 0.10 -0.19 -0.02 -0.04 -0.46 -0.13 -0.08 9 1 -0.13 -0.16 -0.03 0.00 -0.04 0.00 -0.07 -0.42 -0.03 10 1 -0.17 0.14 -0.01 0.03 -0.01 0.00 -0.27 0.50 -0.02 11 6 0.04 -0.03 -0.02 0.00 0.01 0.01 0.01 0.00 -0.01 12 1 -0.44 -0.02 0.11 -0.02 -0.03 0.01 -0.12 -0.01 0.03 13 1 0.28 -0.01 0.06 -0.02 0.01 -0.01 0.03 0.00 0.03 14 6 0.13 -0.04 -0.13 0.03 -0.01 -0.09 0.01 -0.02 0.00 15 1 0.20 0.02 -0.01 -0.49 -0.01 0.32 0.08 -0.02 -0.07 16 1 -0.06 -0.11 -0.03 0.68 -0.01 -0.33 -0.15 -0.03 0.06 17 8 -0.11 0.04 0.09 -0.04 -0.01 0.09 -0.01 0.01 0.00 18 16 -0.02 0.00 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 19 8 0.05 -0.01 0.04 0.02 0.00 0.02 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1156.4554 1197.2979 1237.7434 Red. masses -- 1.4189 1.1463 1.2534 Frc consts -- 1.1180 0.9682 1.1313 IR Inten -- 8.7736 59.5525 19.2191 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.09 0.00 -0.01 0.01 0.01 -0.04 -0.01 -0.01 2 6 -0.02 0.07 0.00 -0.02 0.00 -0.02 0.05 0.03 0.02 3 6 0.00 0.09 0.00 0.01 0.01 0.00 0.01 -0.05 0.00 4 6 0.01 -0.07 0.00 0.00 -0.01 0.00 -0.07 0.00 -0.01 5 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.03 0.05 0.01 6 6 -0.02 0.01 0.00 0.01 0.01 0.00 0.04 -0.05 0.00 7 1 0.40 -0.04 0.07 0.18 0.04 0.01 -0.35 -0.05 -0.06 8 1 -0.32 -0.10 -0.06 -0.04 -0.01 -0.01 -0.32 -0.03 -0.05 9 1 0.22 0.58 0.07 -0.04 -0.09 -0.01 0.22 0.52 0.06 10 1 -0.29 0.37 -0.03 -0.03 0.07 -0.01 0.23 -0.31 0.03 11 6 0.05 -0.03 0.00 -0.06 -0.06 0.05 0.03 -0.02 0.01 12 1 -0.01 -0.07 0.01 0.38 0.54 -0.09 -0.22 0.31 0.06 13 1 0.15 -0.04 0.10 0.38 0.15 -0.56 -0.20 0.04 -0.25 14 6 -0.04 -0.05 0.01 0.00 -0.01 -0.01 0.03 0.01 -0.01 15 1 -0.16 -0.07 -0.04 0.01 0.01 0.03 0.03 0.01 0.03 16 1 0.02 0.00 -0.02 0.00 0.02 -0.01 -0.08 0.01 0.04 17 8 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1245.7223 1264.1099 1270.9911 Red. masses -- 1.2836 1.2100 1.3100 Frc consts -- 1.1736 1.1392 1.2469 IR Inten -- 36.3876 15.7492 41.3642 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.01 -0.01 -0.02 0.02 0.00 -0.01 0.05 0.00 2 6 -0.06 0.05 -0.02 0.01 0.02 0.00 0.02 -0.06 0.00 3 6 0.08 0.03 0.02 -0.03 -0.01 -0.02 -0.03 -0.09 -0.01 4 6 0.00 -0.01 0.00 -0.04 -0.03 0.00 -0.03 0.01 -0.01 5 6 0.01 0.05 0.00 0.04 0.00 0.01 0.03 0.01 0.01 6 6 0.04 0.00 0.01 0.03 -0.02 0.00 0.02 0.01 0.00 7 1 -0.08 -0.01 -0.02 -0.19 -0.01 -0.04 0.33 0.08 0.06 8 1 -0.22 -0.03 -0.04 0.16 0.00 0.01 -0.34 -0.04 -0.06 9 1 -0.02 -0.04 0.00 0.11 0.19 0.02 0.07 0.12 0.02 10 1 0.33 -0.40 0.03 0.04 -0.03 0.00 0.02 0.01 0.00 11 6 -0.02 0.00 0.00 -0.05 0.01 -0.01 -0.07 0.04 -0.01 12 1 0.31 -0.32 -0.07 0.17 -0.13 -0.05 0.13 -0.21 -0.05 13 1 0.46 -0.03 0.26 0.28 0.00 0.11 0.10 0.00 0.15 14 6 0.00 -0.01 -0.02 -0.06 0.00 0.04 0.01 -0.01 -0.02 15 1 -0.27 -0.05 0.03 0.44 -0.01 -0.44 0.39 0.16 0.40 16 1 -0.25 -0.11 0.09 0.51 -0.20 -0.21 0.04 0.53 0.00 17 8 0.00 -0.01 0.00 -0.01 0.03 0.02 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1271.6166 1293.0641 1355.1771 Red. masses -- 1.4423 1.6127 4.1197 Frc consts -- 1.3741 1.5887 4.4576 IR Inten -- 12.1405 41.1032 5.0313 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.00 -0.06 -0.03 -0.01 0.13 -0.08 0.02 2 6 -0.02 0.08 0.00 -0.05 0.00 0.00 0.25 -0.03 0.04 3 6 0.02 0.10 0.00 0.09 0.03 0.01 0.20 0.03 0.03 4 6 0.00 -0.03 0.00 0.06 0.01 0.01 0.07 0.15 0.02 5 6 -0.01 -0.01 0.00 -0.01 0.05 0.00 -0.16 0.09 -0.02 6 6 0.01 -0.02 0.00 -0.02 0.03 0.00 -0.11 -0.15 -0.03 7 1 -0.45 -0.09 -0.08 0.33 0.01 0.06 -0.44 -0.16 -0.08 8 1 0.43 0.03 0.07 -0.38 -0.05 -0.07 -0.47 0.07 -0.08 9 1 0.00 0.01 0.00 -0.17 -0.34 -0.05 -0.22 -0.08 -0.04 10 1 0.00 -0.01 0.00 0.21 -0.28 0.02 -0.34 0.17 -0.05 11 6 0.04 -0.03 0.01 0.10 -0.02 0.01 -0.19 0.07 -0.03 12 1 -0.01 0.03 0.01 -0.18 0.12 0.06 0.04 -0.05 -0.05 13 1 0.10 -0.01 -0.01 -0.30 -0.02 -0.09 0.16 0.05 0.04 14 6 -0.08 -0.10 -0.03 -0.12 -0.05 0.01 -0.08 -0.06 -0.02 15 1 0.21 0.08 0.42 0.39 0.02 -0.13 0.07 -0.02 -0.06 16 1 0.00 0.56 -0.01 0.26 0.03 -0.13 -0.02 -0.09 -0.02 17 8 0.01 0.00 -0.01 0.00 0.02 0.00 -0.02 0.01 0.01 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 -0.01 0.00 0.00 0.01 0.00 0.00 40 41 42 A A A Frequencies -- 1492.3384 1530.9389 1638.5166 Red. masses -- 4.9678 5.0621 10.4172 Frc consts -- 6.5185 6.9903 16.4779 IR Inten -- 13.5994 38.2263 4.0690 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.18 0.00 -0.20 -0.07 -0.04 0.11 0.20 0.03 2 6 -0.22 -0.12 -0.05 0.26 -0.20 0.04 -0.13 -0.47 -0.05 3 6 0.26 -0.03 0.04 0.16 0.24 0.03 -0.08 0.38 0.00 4 6 -0.03 0.19 0.00 -0.21 0.01 -0.03 -0.11 -0.21 -0.03 5 6 -0.19 -0.18 -0.04 0.06 -0.16 0.00 0.14 0.45 0.05 6 6 0.24 -0.12 0.04 0.00 0.18 0.01 0.09 -0.35 0.00 7 1 -0.02 0.15 0.00 0.48 0.01 0.08 -0.03 0.09 0.00 8 1 0.05 0.16 0.01 0.45 0.10 0.08 0.08 -0.09 0.01 9 1 0.12 0.53 0.05 0.16 0.15 0.03 -0.07 -0.12 -0.02 10 1 -0.23 0.46 -0.01 0.20 -0.13 0.03 -0.12 0.03 -0.02 11 6 0.08 0.00 0.02 -0.09 0.06 -0.02 0.01 0.03 0.01 12 1 0.02 -0.04 0.01 -0.08 0.01 0.02 -0.01 -0.04 0.01 13 1 -0.12 -0.01 0.00 -0.14 0.02 -0.03 -0.22 -0.02 -0.04 14 6 -0.06 -0.02 -0.01 -0.03 -0.06 -0.02 0.01 -0.03 0.00 15 1 0.06 0.01 -0.03 -0.16 -0.05 -0.04 -0.17 -0.02 -0.02 16 1 -0.03 -0.09 0.00 -0.08 -0.06 0.03 -0.03 0.01 0.02 17 8 -0.01 0.00 0.00 -0.01 0.00 0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1650.3648 2654.8706 2656.8564 Red. masses -- 10.9955 1.0847 1.0854 Frc consts -- 17.6451 4.5046 4.5143 IR Inten -- 16.9757 43.2058 107.5464 Atom AN X Y Z X Y Z X Y Z 1 6 0.47 -0.01 0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.27 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 -0.18 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.48 -0.01 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.22 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.32 0.21 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.14 -0.05 -0.03 0.00 -0.01 0.00 0.00 -0.01 0.00 8 1 0.14 0.05 0.02 0.00 -0.01 0.00 0.00 0.01 0.00 9 1 0.08 -0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 -0.12 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.03 -0.01 0.01 -0.01 -0.03 -0.05 -0.01 -0.03 -0.05 12 1 0.04 -0.02 -0.03 0.14 -0.01 0.56 0.13 -0.01 0.53 13 1 -0.02 0.00 0.02 -0.04 0.42 0.08 -0.04 0.40 0.08 14 6 -0.03 0.00 -0.01 0.02 -0.03 0.04 -0.02 0.03 -0.05 15 1 0.11 0.02 -0.01 -0.06 0.39 -0.06 0.07 -0.42 0.07 16 1 -0.03 -0.08 0.03 -0.21 0.00 -0.52 0.21 0.00 0.54 17 8 -0.01 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 -- 2720.4973 2737.3545 2747.2858 Red. masses -- 1.0457 1.0504 1.0696 Frc consts -- 4.5601 4.6372 4.7563 IR Inten -- 58.3317 91.9561 12.2810 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 2 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.01 7 1 0.00 0.00 0.00 0.02 -0.13 0.00 -0.04 0.33 0.01 8 1 0.01 -0.06 0.00 0.00 0.01 0.00 -0.07 0.51 0.01 9 1 0.00 0.00 0.00 -0.03 0.01 0.00 0.49 -0.21 0.07 10 1 0.01 0.01 0.00 0.01 0.01 0.00 -0.45 -0.35 -0.09 11 6 0.00 0.00 0.00 0.02 -0.05 0.03 0.00 0.00 0.00 12 1 -0.01 0.00 -0.03 -0.14 -0.03 -0.58 -0.01 0.00 -0.04 13 1 0.00 0.05 0.01 -0.05 0.76 0.20 0.00 0.06 0.01 14 6 -0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.15 0.76 -0.17 0.01 -0.04 0.01 -0.01 0.03 -0.01 16 1 0.22 -0.04 0.55 -0.01 0.00 -0.04 0.01 0.00 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 49 50 51 A A A Frequencies -- 2752.0407 2757.7274 2766.6062 Red. masses -- 1.0703 1.0718 1.0791 Frc consts -- 4.7761 4.8023 4.8663 IR Inten -- 67.3832 218.6843 133.9160 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.01 -0.05 0.00 0.00 -0.04 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 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 5 6 -0.01 0.00 0.00 0.04 -0.02 0.01 -0.04 0.02 -0.01 6 6 -0.04 -0.02 -0.01 -0.01 -0.01 0.00 -0.03 -0.03 -0.01 7 1 0.04 -0.31 -0.01 -0.09 0.71 0.02 -0.06 0.50 0.01 8 1 -0.09 0.70 0.01 -0.04 0.32 0.01 0.05 -0.35 -0.01 9 1 0.16 -0.07 0.02 -0.53 0.23 -0.08 0.53 -0.22 0.08 10 1 0.47 0.37 0.10 0.13 0.10 0.03 0.40 0.31 0.08 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.00 0.03 -0.01 0.00 -0.04 -0.01 0.00 -0.05 13 1 0.00 -0.04 -0.01 -0.01 0.07 0.02 -0.01 0.07 0.02 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.03 -0.01 0.00 0.01 0.00 0.01 -0.03 0.01 16 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -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 ------------------- - 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 -- 747.721082609.398583170.81696 X 0.99997 0.00039 0.00785 Y -0.00044 0.99997 0.00743 Z -0.00784 -0.00743 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11584 0.03319 0.02732 Rotational constants (GHZ): 2.41366 0.69163 0.56917 Zero-point vibrational energy 356015.9 (Joules/Mol) 85.08983 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 77.08 170.11 211.83 340.71 395.51 (Kelvin) 417.48 495.50 500.54 614.32 645.11 676.65 799.22 833.75 915.73 1000.12 1070.82 1150.88 1194.08 1242.01 1268.24 1298.76 1365.31 1396.38 1417.02 1498.82 1536.94 1555.21 1587.48 1624.25 1653.49 1663.88 1722.64 1780.83 1792.31 1818.77 1828.67 1829.57 1860.43 1949.80 2147.14 2202.68 2357.46 2374.50 3819.76 3822.62 3914.18 3938.44 3952.73 3959.57 3967.75 3980.52 Zero-point correction= 0.135599 (Hartree/Particle) Thermal correction to Energy= 0.144975 Thermal correction to Enthalpy= 0.145919 Thermal correction to Gibbs Free Energy= 0.100548 Sum of electronic and zero-point Energies= 0.056817 Sum of electronic and thermal Energies= 0.066192 Sum of electronic and thermal Enthalpies= 0.067136 Sum of electronic and thermal Free Energies= 0.021765 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.973 36.564 95.492 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.204 Vibrational 89.196 30.602 24.022 Vibration 1 0.596 1.976 4.681 Vibration 2 0.608 1.934 3.129 Vibration 3 0.617 1.906 2.708 Vibration 4 0.656 1.784 1.827 Vibration 5 0.677 1.720 1.565 Vibration 6 0.686 1.692 1.473 Vibration 7 0.723 1.587 1.192 Vibration 8 0.726 1.580 1.176 Vibration 9 0.789 1.412 0.869 Vibration 10 0.807 1.364 0.801 Vibration 11 0.827 1.316 0.737 Vibration 12 0.911 1.128 0.533 Vibration 13 0.936 1.076 0.486 Q Log10(Q) Ln(Q) Total Bot 0.564110D-46 -46.248637 -106.491421 Total V=0 0.132608D+17 16.122569 37.123587 Vib (Bot) 0.740078D-60 -60.130723 -138.456106 Vib (Bot) 1 0.385750D+01 0.586305 1.350018 Vib (Bot) 2 0.172918D+01 0.237841 0.547650 Vib (Bot) 3 0.137830D+01 0.139343 0.320850 Vib (Bot) 4 0.829213D+00 -0.081334 -0.187278 Vib (Bot) 5 0.701283D+00 -0.154107 -0.354844 Vib (Bot) 6 0.658991D+00 -0.181120 -0.417045 Vib (Bot) 7 0.537663D+00 -0.269490 -0.620524 Vib (Bot) 8 0.531063D+00 -0.274854 -0.632875 Vib (Bot) 9 0.409036D+00 -0.388238 -0.893952 Vib (Bot) 10 0.382967D+00 -0.416839 -0.959807 Vib (Bot) 11 0.358567D+00 -0.445430 -1.025640 Vib (Bot) 12 0.281023D+00 -0.551258 -1.269319 Vib (Bot) 13 0.263094D+00 -0.579888 -1.335242 Vib (V=0) 0.173973D+03 2.240483 5.158902 Vib (V=0) 1 0.438976D+01 0.642441 1.479276 Vib (V=0) 2 0.230002D+01 0.361732 0.832919 Vib (V=0) 3 0.196619D+01 0.293625 0.676096 Vib (V=0) 4 0.146829D+01 0.166813 0.384102 Vib (V=0) 5 0.136128D+01 0.133946 0.308423 Vib (V=0) 6 0.132721D+01 0.122938 0.283076 Vib (V=0) 7 0.123422D+01 0.091393 0.210440 Vib (V=0) 8 0.122940D+01 0.089694 0.206528 Vib (V=0) 9 0.114600D+01 0.059183 0.136274 Vib (V=0) 10 0.112981D+01 0.053006 0.122051 Vib (V=0) 11 0.111528D+01 0.047384 0.109106 Vib (V=0) 12 0.107356D+01 0.030827 0.070983 Vib (V=0) 13 0.106499D+01 0.027347 0.062970 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.890373D+06 5.949572 13.699396 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062732 0.000019169 -0.000077798 2 6 -0.000002025 -0.000021696 -0.000124119 3 6 -0.000009619 -0.000015489 -0.000054119 4 6 0.000016245 -0.000007623 0.000113900 5 6 -0.000030558 0.000029014 0.000186148 6 6 -0.000030990 0.000033220 0.000088273 7 1 -0.000008824 0.000006943 -0.000013220 8 1 0.000005462 -0.000005255 0.000015969 9 1 0.000013090 -0.000002327 0.000029780 10 1 -0.000001211 0.000005312 0.000012107 11 6 0.000016487 -0.000106660 -0.000202148 12 1 -0.000011462 -0.000027644 -0.000056121 13 1 -0.000005191 0.000035533 -0.000028851 14 6 0.000024817 -0.000029955 -0.000136266 15 1 0.000002020 -0.000004371 -0.000013813 16 1 0.000005102 0.000001017 -0.000015610 17 8 -0.000010009 -0.000106961 -0.000218316 18 16 0.000349744 0.000007652 0.000183725 19 8 -0.000260346 0.000190120 0.000310477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349744 RMS 0.000101379 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 --- 0.00080 0.00216 0.00472 0.00619 0.01367 Eigenvalues --- 0.01500 0.01633 0.02666 0.03360 0.03544 Eigenvalues --- 0.04064 0.04704 0.04844 0.05332 0.05440 Eigenvalues --- 0.05580 0.06041 0.06679 0.07043 0.08559 Eigenvalues --- 0.10294 0.10842 0.11612 0.12390 0.12880 Eigenvalues --- 0.16092 0.18376 0.20286 0.21605 0.22328 Eigenvalues --- 0.23692 0.29909 0.31734 0.33361 0.37905 Eigenvalues --- 0.43376 0.46452 0.50016 0.56654 0.57203 Eigenvalues --- 0.58066 0.61079 0.61902 0.64887 0.76937 Eigenvalues --- 0.93105 0.95308 1.02885 1.03534 1.22140 Eigenvalues --- 1.23833 Quadratic step=6.354D-01 exceeds max=3.000D-01 adjusted using Lamda=-9.106D-04. Angle between NR and scaled steps= 3.82 degrees. Angle between quadratic step and forces= 44.21 degrees. Linear search not attempted -- first point. TrRot= 0.004929 0.002401 0.014080 -0.494837 -0.004048 0.495736 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.41499 -0.00006 0.00000 -0.00536 -0.00091 -2.41590 Y1 0.63393 0.00002 0.00000 0.00066 0.00084 0.63477 Z1 0.00000 -0.00008 0.00000 -0.01859 -0.01435 -0.01435 X2 -0.39136 0.00000 0.00000 0.00470 0.00628 -0.38508 Y2 2.30293 -0.00002 0.00000 -0.00573 -0.00298 2.29995 Z2 0.40049 -0.00012 0.00000 -0.03731 -0.02904 0.37145 X3 -0.83252 -0.00001 0.00000 0.00812 0.00742 -0.82510 Y3 4.92921 -0.00002 0.00000 -0.00541 -0.00311 4.92610 Z3 0.36457 -0.00005 0.00000 -0.02221 -0.02055 0.34402 X4 -3.27437 0.00002 0.00000 0.00215 0.00197 -3.27240 Y4 5.85610 -0.00001 0.00000 0.00041 -0.00022 5.85588 Z4 -0.05596 0.00011 0.00000 0.02232 0.01347 -0.04249 X5 -5.27975 -0.00003 0.00000 -0.00731 -0.00472 -5.28447 Y5 4.18200 0.00003 0.00000 0.00666 0.00354 4.18554 Z5 -0.43419 0.00019 0.00000 0.04800 0.03519 -0.39900 X6 -4.84564 -0.00003 0.00000 -0.01027 -0.00534 -4.85098 Y6 1.57355 0.00003 0.00000 0.00590 0.00317 1.57673 Z6 -0.41204 0.00009 0.00000 0.02453 0.01828 -0.39376 X7 -2.09329 -0.00001 0.00000 -0.00880 -0.00255 -2.09584 Y7 -1.39723 0.00001 0.00000 -0.00006 0.00042 -1.39681 Z7 0.01974 -0.00001 0.00000 -0.03446 -0.02517 -0.00543 X8 -3.61238 0.00001 0.00000 0.00533 0.00343 -3.60895 Y8 7.88653 -0.00001 0.00000 0.00123 0.00025 7.88678 Z8 -0.09581 0.00002 0.00000 0.03727 0.02332 -0.07249 X9 -7.17797 0.00001 0.00000 -0.01138 -0.00841 -7.18638 Y9 4.90680 0.00000 0.00000 0.01133 0.00594 4.91274 Z9 -0.75503 0.00003 0.00000 0.08346 0.06248 -0.69255 X10 -6.40967 0.00000 0.00000 -0.01644 -0.00931 -6.41898 Y10 0.27042 0.00001 0.00000 0.00973 0.00503 0.27545 Z10 -0.71729 0.00001 0.00000 0.04018 0.03084 -0.68645 X11 2.19164 0.00002 0.00000 0.00108 0.00183 2.19347 Y11 1.33613 -0.00011 0.00000 -0.02510 -0.01911 1.31702 Z11 0.89146 -0.00020 0.00000 -0.05176 -0.03240 0.85906 X12 2.65668 -0.00001 0.00000 -0.02080 -0.02745 2.62923 Y12 1.48024 -0.00003 0.00000 -0.08462 -0.07428 1.40596 Z12 2.93490 -0.00006 0.00000 -0.04119 -0.02043 2.91447 X13 2.39555 -0.00001 0.00000 -0.00631 -0.00197 2.39359 Y13 -0.69462 0.00004 0.00000 -0.01371 -0.00849 -0.70311 Z13 0.44632 -0.00003 0.00000 -0.10710 -0.08315 0.36317 X14 1.37766 0.00002 0.00000 0.01023 0.00695 1.38461 Y14 6.68482 -0.00003 0.00000 -0.00335 0.00148 6.68631 Z14 0.67311 -0.00014 0.00000 -0.05185 -0.04570 0.62741 X15 0.95526 0.00000 0.00000 0.00762 0.00462 0.95988 Y15 8.66084 0.00000 0.00000 -0.00885 -0.00550 8.65533 Z15 0.11943 -0.00001 0.00000 -0.06869 -0.06784 0.05159 X16 2.14752 0.00001 0.00000 0.02097 0.01076 2.15829 Y16 6.67194 0.00000 0.00000 0.01637 0.02563 6.69757 Z16 2.61755 -0.00002 0.00000 -0.05564 -0.04674 2.57081 X17 3.31379 -0.00001 0.00000 -0.00170 0.00193 3.31572 Y17 5.97280 -0.00011 0.00000 -0.02553 -0.02234 5.95046 Z17 -1.07986 -0.00022 0.00000 -0.05701 -0.04258 -1.12243 X18 4.59271 0.00035 0.00000 0.04747 0.05286 4.64557 Y18 3.06449 0.00001 0.00000 0.00413 0.00896 3.07345 Z18 -0.94652 0.00018 0.00000 0.03792 0.06262 -0.88390 X19 6.79757 -0.00026 0.00000 -0.03634 -0.03739 6.76019 Y19 3.08598 0.00019 0.00000 0.07060 0.08077 3.16676 Z19 0.72260 0.00031 0.00000 0.14969 0.18176 0.90436 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 28 08:45:52 2016.