Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2160. 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\ENDO-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 -0.73482 -0.39936 0. C 0.38276 0.44002 -0.18038 C 0.21168 1.68909 -0.80143 C -1.07309 2.08364 -1.21974 C -2.17034 1.2403 -1.04715 C -1.9982 -0.00862 -0.43794 H -0.60741 -1.36432 0.48869 H -1.21092 3.05934 -1.68639 H -3.15454 1.54656 -1.39661 H -2.84572 -0.67835 -0.31771 C 1.70377 -0.02698 0.32633 H 1.82605 0.26684 1.38714 H 1.78373 -1.13047 0.29647 C 1.33696 2.64444 -1.08875 H 1.49729 2.73423 -2.17946 H 1.14026 3.65447 -0.66324 O 2.58823 2.30542 -0.48886 S 3.10769 0.70245 -0.58723 O 3.03702 0.23283 -1.96897 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 -0.734824 -0.399361 0.000000 2 6 0 0.382755 0.440019 -0.180382 3 6 0 0.211676 1.689095 -0.801433 4 6 0 -1.073085 2.083642 -1.219743 5 6 0 -2.170337 1.240296 -1.047149 6 6 0 -1.998203 -0.008620 -0.437941 7 1 0 -0.607414 -1.364320 0.488690 8 1 0 -1.210920 3.059343 -1.686393 9 1 0 -3.154544 1.546558 -1.396607 10 1 0 -2.845720 -0.678351 -0.317711 11 6 0 1.703771 -0.026979 0.326325 12 1 0 1.826054 0.266838 1.387140 13 1 0 1.783727 -1.130475 0.296465 14 6 0 1.336956 2.644444 -1.088746 15 1 0 1.497290 2.734226 -2.179463 16 1 0 1.140262 3.654472 -0.663242 17 8 0 2.588230 2.305420 -0.488857 18 16 0 3.107694 0.702455 -0.587231 19 8 0 3.037017 0.232826 -1.968968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409284 0.000000 3 C 2.428951 1.405405 0.000000 4 C 2.787023 2.429247 1.407573 0.000000 5 C 2.417787 2.812474 2.436347 1.394627 0.000000 6 C 1.393053 2.436509 2.810325 2.417565 1.400198 7 H 1.089127 2.164193 3.414479 3.876085 3.403756 8 H 3.877270 3.415952 2.164374 1.090299 2.153613 9 H 3.404725 3.900784 3.421401 2.156898 1.088384 10 H 2.152825 3.419454 3.896980 3.403601 2.160886 11 C 2.488353 1.489940 2.538325 3.815230 4.301294 12 H 2.987654 2.137810 3.069020 4.301352 4.779595 13 H 2.639228 2.157906 3.409795 4.559695 4.802133 14 C 3.839583 2.568096 1.503828 2.477894 3.778157 15 H 4.421737 3.240662 2.155010 2.819778 4.118914 16 H 4.515462 3.337615 2.178090 2.770578 4.115300 17 O 4.312483 2.904995 2.474989 3.740135 4.908171 18 S 4.040271 2.767615 3.066963 4.448221 5.325262 19 O 4.301544 3.207347 3.386209 4.569443 5.383427 6 7 8 9 10 6 C 0.000000 7 H 2.151944 0.000000 8 H 3.404533 4.966286 0.000000 9 H 2.162115 4.302955 2.479954 0.000000 10 H 1.086867 2.476055 4.303048 2.491909 0.000000 11 C 3.780086 2.675148 4.698068 5.389595 4.640790 12 H 4.246380 3.064254 5.144697 5.847503 5.062151 13 H 4.012594 2.410226 5.518534 5.866816 4.691845 14 C 4.311101 4.726423 2.649717 4.633973 5.397244 15 H 4.772271 5.324180 2.771862 4.864460 5.828682 16 H 4.828972 5.437793 2.632313 4.840091 5.897524 17 O 5.137387 4.963338 4.054138 5.863389 6.201612 18 S 5.157335 4.385338 5.041181 6.370497 6.117386 19 O 5.268376 4.676840 5.110188 6.355228 6.177661 11 12 13 14 15 11 C 0.000000 12 H 1.107524 0.000000 13 H 1.106792 1.773089 0.000000 14 C 3.045239 3.467311 4.045792 0.000000 15 H 3.734415 4.349339 4.598715 1.106087 0.000000 16 H 3.853552 4.018762 4.922479 1.113507 1.809211 17 O 2.624285 2.873342 3.615153 1.428457 2.057225 18 S 1.826926 2.393847 2.427641 2.675510 3.042482 19 O 2.667099 3.568060 2.926006 3.079107 2.944838 16 17 18 19 16 H 0.000000 17 O 1.986696 0.000000 18 S 3.548376 1.687904 0.000000 19 O 4.124350 2.586076 1.461076 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 1.706640 -1.442194 -0.147192 2 6 0 0.551358 -0.646082 -0.279892 3 6 0 0.653997 0.746669 -0.122175 4 6 0 1.909275 1.321263 0.152378 5 6 0 3.044192 0.523118 0.293489 6 6 0 2.940155 -0.865487 0.146827 7 1 0 1.632352 -2.520962 -0.277337 8 1 0 1.994171 2.403082 0.258275 9 1 0 4.004821 0.976970 0.529686 10 1 0 3.817130 -1.494710 0.274389 11 6 0 -0.734674 -1.320611 -0.613137 12 1 0 -0.838329 -1.413094 -1.711915 13 1 0 -0.770804 -2.349985 -0.208079 14 6 0 -0.516721 1.687797 -0.194256 15 1 0 -0.711689 2.137050 0.797504 16 1 0 -0.348901 2.499844 -0.937434 17 8 0 -1.735601 1.104880 -0.657969 18 16 0 -2.192481 -0.390883 -0.023169 19 8 0 -2.142447 -0.356243 1.436639 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1216538 0.7440692 0.6224574 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 343.3754331302 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) = -0.778813942713E-01 A.U. after 21 cycles NFock= 20 Conv=0.98D-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=2.54D-01 Max=2.76D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.92D-02 Max=3.65D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.15D-02 Max=1.14D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.59D-03 Max=2.50D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.12D-03 Max=1.07D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.90D-04 Max=2.85D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.47D-05 Max=7.85D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.16D-05 Max=2.30D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=5.38D-06 Max=5.86D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.44D-06 Max=1.66D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=3.18D-07 Max=3.63D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.06D-07 Max=1.18D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.58D-08 Max=2.11D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.29D-09 Max=4.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 90.76 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 -- -1.16537 -1.10296 -1.06594 -1.00262 -0.98097 Alpha occ. eigenvalues -- -0.92054 -0.86079 -0.80976 -0.78483 -0.70605 Alpha occ. eigenvalues -- -0.64867 -0.61622 -0.58938 -0.58836 -0.57259 Alpha occ. eigenvalues -- -0.54559 -0.53479 -0.52614 -0.51473 -0.48803 Alpha occ. eigenvalues -- -0.47495 -0.46863 -0.45052 -0.44544 -0.40980 Alpha occ. eigenvalues -- -0.39687 -0.35880 -0.34787 -0.32816 Alpha virt. eigenvalues -- 0.00419 0.00537 0.01037 0.02677 0.04971 Alpha virt. eigenvalues -- 0.09044 0.11151 0.12356 0.13772 0.16172 Alpha virt. eigenvalues -- 0.17073 0.17466 0.17857 0.18108 0.18612 Alpha virt. eigenvalues -- 0.19269 0.20077 0.20303 0.20731 0.20951 Alpha virt. eigenvalues -- 0.21171 0.21763 0.22089 0.22281 0.22664 Alpha virt. eigenvalues -- 0.22951 0.23456 0.26790 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.198896 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.898031 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.094064 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142275 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.157270 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.119391 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 0.847911 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.852522 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850910 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854517 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.605226 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.805421 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 0.808981 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.018078 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.854400 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.845019 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.574934 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.784787 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 6.687368 Mulliken charges: 1 1 C -0.198896 2 C 0.101969 3 C -0.094064 4 C -0.142275 5 C -0.157270 6 C -0.119391 7 H 0.152089 8 H 0.147478 9 H 0.149090 10 H 0.145483 11 C -0.605226 12 H 0.194579 13 H 0.191019 14 C -0.018078 15 H 0.145600 16 H 0.154981 17 O -0.574934 18 S 1.215213 19 O -0.687368 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.046807 2 C 0.101969 3 C -0.094064 4 C 0.005203 5 C -0.008180 6 C 0.026092 11 C -0.219628 14 C 0.282503 17 O -0.574934 18 S 1.215213 19 O -0.687368 APT charges: 1 1 C -0.240436 2 C 0.190885 3 C -0.106597 4 C -0.125873 5 C -0.240583 6 C -0.132826 7 H 0.178298 8 H 0.170239 9 H 0.188098 10 H 0.180549 11 C -0.806032 12 H 0.199443 13 H 0.216739 14 C 0.082267 15 H 0.112065 16 H 0.130935 17 O -0.783024 18 S 1.550943 19 O -0.765086 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.062138 2 C 0.190885 3 C -0.106597 4 C 0.044366 5 C -0.052485 6 C 0.047723 11 C -0.389851 14 C 0.325267 17 O -0.783024 18 S 1.550943 19 O -0.765086 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2112 Y= -0.7970 Z= -2.7549 Tot= 3.1131 N-N= 3.433754331302D+02 E-N=-6.150793056572D+02 KE=-3.441659280159D+01 Exact polarizability: 118.525 -0.683 102.649 2.465 0.428 51.115 Approx polarizability: 87.143 0.650 94.045 4.586 0.346 45.218 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 --- -13.4291 -8.9593 -0.0324 0.0175 0.0267 11.4459 Low frequencies --- 27.0433 95.5660 135.3707 Diagonal vibrational polarizability: 172.7452656 58.5595524 68.6132880 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 -- 26.4235 95.4872 135.3295 Red. masses -- 4.0004 5.6677 2.8804 Frc consts -- 0.0016 0.0304 0.0311 IR Inten -- 5.1737 10.2333 10.9984 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 0.02 0.03 0.01 -0.22 -0.05 -0.02 0.12 2 6 -0.03 0.01 -0.09 -0.01 -0.03 -0.05 -0.03 -0.01 0.02 3 6 -0.02 0.01 -0.08 -0.06 -0.04 0.08 -0.03 0.00 0.00 4 6 -0.04 -0.01 0.03 -0.09 -0.03 0.23 -0.01 0.01 -0.11 5 6 -0.06 -0.03 0.13 -0.07 -0.01 0.14 -0.01 0.00 -0.08 6 6 -0.07 -0.03 0.13 0.01 0.02 -0.13 -0.04 -0.01 0.09 7 1 -0.06 -0.01 0.01 0.09 0.03 -0.40 -0.06 -0.03 0.21 8 1 -0.03 -0.01 0.04 -0.14 -0.05 0.41 0.01 0.02 -0.20 9 1 -0.08 -0.04 0.22 -0.10 0.00 0.27 0.00 0.02 -0.17 10 1 -0.09 -0.04 0.21 0.05 0.04 -0.27 -0.06 -0.02 0.19 11 6 -0.02 0.06 -0.19 -0.02 -0.07 0.04 -0.01 0.02 -0.11 12 1 -0.07 0.29 -0.20 -0.07 -0.15 0.05 0.03 0.17 -0.13 13 1 -0.02 -0.02 -0.40 0.01 -0.04 0.12 -0.03 -0.04 -0.26 14 6 0.01 0.04 -0.21 -0.07 -0.06 0.01 -0.07 -0.04 0.21 15 1 0.10 0.28 -0.30 -0.22 -0.14 0.02 -0.15 -0.38 0.35 16 1 -0.01 -0.14 -0.40 0.00 0.00 0.09 -0.10 0.21 0.48 17 8 -0.07 0.01 0.04 0.02 -0.10 -0.20 0.01 -0.01 -0.05 18 16 0.04 0.00 0.07 0.02 -0.02 0.04 0.01 -0.02 -0.03 19 8 0.24 -0.07 0.06 0.17 0.31 0.03 0.17 0.09 -0.03 4 5 6 A A A Frequencies -- 224.3478 254.3360 291.2719 Red. masses -- 3.2215 3.2692 7.9579 Frc consts -- 0.0955 0.1246 0.3978 IR Inten -- 5.2413 3.2920 21.6895 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.16 -0.02 -0.01 -0.01 -0.16 0.08 -0.05 2 6 -0.04 -0.01 0.18 -0.04 -0.03 0.01 -0.08 0.18 0.01 3 6 -0.04 -0.01 0.19 -0.06 -0.02 -0.01 0.06 0.18 0.02 4 6 -0.03 -0.01 0.15 -0.06 -0.01 -0.01 0.11 0.07 0.00 5 6 0.02 0.01 -0.16 -0.06 0.01 0.01 0.02 -0.07 0.02 6 6 0.02 0.01 -0.15 -0.04 0.01 0.00 -0.11 -0.05 -0.01 7 1 -0.07 -0.03 0.29 -0.01 -0.01 -0.01 -0.25 0.09 -0.10 8 1 -0.05 -0.03 0.27 -0.08 -0.01 -0.03 0.22 0.06 -0.02 9 1 0.07 0.03 -0.39 -0.07 0.02 0.04 0.07 -0.18 0.05 10 1 0.07 0.03 -0.38 -0.03 0.02 0.01 -0.18 -0.15 -0.02 11 6 0.00 0.03 -0.04 -0.02 -0.14 0.16 -0.05 0.07 0.09 12 1 0.12 0.22 -0.07 0.03 -0.63 0.21 -0.07 -0.01 0.10 13 1 -0.06 -0.03 -0.22 -0.05 0.03 0.62 0.05 0.10 0.18 14 6 0.00 0.02 -0.07 0.00 0.05 0.02 -0.02 0.07 0.01 15 1 -0.06 0.26 -0.20 0.04 0.04 0.03 -0.29 -0.16 0.06 16 1 0.11 -0.15 -0.24 0.04 0.05 0.03 -0.05 0.24 0.20 17 8 0.00 0.00 -0.05 -0.03 0.11 0.03 0.23 -0.18 -0.36 18 16 0.00 0.01 -0.03 0.03 0.08 -0.08 -0.03 0.04 0.08 19 8 0.08 -0.04 -0.03 0.21 -0.13 -0.07 0.03 -0.31 0.09 7 8 9 A A A Frequencies -- 338.9148 391.1195 411.8432 Red. masses -- 5.3552 7.8717 2.6143 Frc consts -- 0.3624 0.7095 0.2613 IR Inten -- 18.2575 26.3541 10.8862 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.06 0.01 0.13 0.05 -0.06 0.01 0.00 -0.16 2 6 0.04 -0.22 -0.02 0.07 0.04 0.16 -0.04 -0.03 0.16 3 6 -0.01 -0.21 -0.03 0.10 0.04 0.06 -0.06 -0.03 0.21 4 6 -0.11 -0.03 -0.02 0.19 -0.02 -0.08 -0.02 0.02 -0.15 5 6 -0.02 0.14 0.02 0.17 -0.05 0.11 -0.05 0.00 0.01 6 6 0.09 0.13 0.02 0.16 -0.04 0.01 -0.04 0.00 0.07 7 1 0.32 -0.07 0.04 0.12 0.08 -0.27 0.09 0.04 -0.55 8 1 -0.27 -0.01 -0.05 0.27 -0.01 -0.29 0.04 0.05 -0.52 9 1 -0.08 0.25 0.03 0.14 -0.07 0.25 -0.05 0.01 0.00 10 1 0.17 0.23 0.03 0.14 -0.08 -0.04 -0.05 0.01 0.17 11 6 -0.09 0.02 -0.07 -0.02 0.18 0.10 0.01 -0.01 -0.01 12 1 -0.15 0.25 -0.08 0.14 0.19 0.09 0.10 0.17 -0.04 13 1 -0.26 -0.03 -0.24 -0.07 0.19 0.12 -0.05 -0.07 -0.18 14 6 0.06 -0.13 0.01 -0.08 -0.14 -0.04 0.01 0.04 0.01 15 1 0.05 -0.26 0.08 -0.10 -0.12 -0.05 -0.05 0.28 -0.12 16 1 0.19 -0.02 0.16 -0.12 -0.18 -0.09 0.14 -0.13 -0.16 17 8 0.07 0.03 -0.14 -0.21 -0.02 -0.01 0.05 0.00 0.00 18 16 -0.07 0.18 0.06 -0.29 0.00 -0.05 0.05 0.00 -0.01 19 8 -0.02 -0.14 0.07 0.21 -0.02 -0.06 -0.01 0.00 -0.01 10 11 12 A A A Frequencies -- 436.7432 454.4060 568.9195 Red. masses -- 6.6220 2.6610 6.1918 Frc consts -- 0.7442 0.3237 1.1808 IR Inten -- 21.4846 1.5034 1.3175 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.10 -0.03 -0.05 -0.01 0.08 0.02 0.30 0.07 2 6 -0.15 -0.02 -0.11 -0.06 -0.03 0.14 -0.18 0.00 -0.05 3 6 0.11 -0.06 0.06 0.03 0.00 -0.10 -0.14 0.00 0.04 4 6 0.07 0.08 0.06 0.01 0.04 -0.10 0.04 -0.29 -0.06 5 6 0.10 0.15 -0.05 -0.06 0.01 0.19 0.25 -0.03 0.09 6 6 -0.12 0.15 0.07 -0.02 0.05 -0.19 0.21 0.03 0.01 7 1 0.03 0.09 -0.02 -0.05 -0.02 0.15 0.06 0.28 0.10 8 1 -0.06 0.08 0.11 0.01 0.05 -0.26 0.07 -0.26 -0.20 9 1 0.16 0.09 -0.21 -0.12 -0.04 0.55 0.14 0.14 0.14 10 1 -0.18 0.07 0.22 0.06 0.08 -0.57 0.09 -0.17 -0.15 11 6 -0.17 -0.11 -0.06 -0.03 -0.02 0.00 -0.11 -0.20 -0.12 12 1 -0.21 -0.24 -0.03 0.07 0.15 -0.03 -0.18 -0.20 -0.10 13 1 -0.08 -0.07 0.06 -0.06 -0.08 -0.17 -0.06 -0.20 -0.13 14 6 0.22 -0.03 0.02 0.06 0.01 0.00 -0.07 0.16 0.02 15 1 0.28 0.23 -0.09 0.13 -0.08 0.06 -0.13 0.18 -0.02 16 1 0.17 -0.23 -0.23 -0.02 0.08 0.06 -0.01 0.14 0.02 17 8 0.24 -0.14 0.16 0.07 -0.01 0.05 -0.02 0.06 -0.06 18 16 -0.16 -0.06 -0.04 0.00 -0.03 -0.01 0.02 -0.02 0.03 19 8 0.09 0.07 -0.05 0.01 0.01 -0.02 -0.03 0.00 0.03 13 14 15 A A A Frequencies -- 615.9747 636.1257 663.1056 Red. masses -- 6.6856 3.5211 5.3123 Frc consts -- 1.4946 0.8395 1.3763 IR Inten -- 35.9918 32.1051 62.3691 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.03 0.03 0.02 0.02 -0.08 0.02 -0.10 0.06 2 6 0.13 0.03 -0.05 -0.05 -0.04 0.19 0.09 0.01 -0.20 3 6 -0.18 0.07 -0.07 0.02 0.01 -0.20 0.00 -0.04 0.19 4 6 -0.19 -0.09 -0.05 -0.03 -0.04 0.08 0.02 0.07 -0.06 5 6 -0.20 -0.10 -0.05 0.02 0.01 -0.07 -0.06 0.01 0.05 6 6 0.21 -0.13 0.02 -0.01 0.01 0.07 -0.01 0.00 -0.06 7 1 0.04 -0.03 0.14 0.09 0.04 -0.37 -0.03 -0.13 0.37 8 1 -0.10 -0.10 0.06 -0.10 -0.06 0.38 0.06 0.09 -0.32 9 1 -0.30 0.11 0.02 0.03 0.05 -0.21 -0.05 -0.04 0.15 10 1 0.28 0.01 0.09 -0.04 -0.01 0.21 0.06 0.08 -0.12 11 6 0.07 0.07 0.03 -0.05 0.00 0.10 0.01 0.03 -0.02 12 1 0.07 0.16 0.03 0.09 0.33 0.03 -0.14 -0.21 0.02 13 1 0.11 0.07 0.00 -0.06 -0.12 -0.23 0.16 0.09 0.20 14 6 -0.01 0.28 0.06 0.07 0.09 -0.06 0.08 0.07 0.04 15 1 0.01 0.45 -0.04 0.19 -0.19 0.11 0.02 0.25 -0.07 16 1 -0.15 0.15 -0.12 0.05 0.32 0.20 0.44 -0.03 -0.01 17 8 0.24 -0.14 0.09 0.04 0.18 -0.06 0.02 0.29 -0.16 18 16 -0.14 0.00 -0.01 -0.03 -0.12 0.01 -0.08 -0.17 0.05 19 8 0.05 0.02 -0.02 0.02 -0.01 0.00 0.01 -0.01 0.05 16 17 18 A A A Frequencies -- 745.1227 791.5942 827.9891 Red. masses -- 4.8050 1.2733 4.3993 Frc consts -- 1.5718 0.4701 1.7770 IR Inten -- 21.1149 51.1835 14.3826 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 -0.01 0.00 0.02 0.05 0.02 0.27 0.02 2 6 -0.02 -0.01 -0.09 -0.01 0.02 -0.02 -0.09 0.09 0.05 3 6 -0.06 -0.08 0.02 0.00 -0.01 -0.02 0.03 -0.02 0.03 4 6 -0.06 -0.15 -0.05 -0.03 -0.01 0.04 -0.05 0.11 -0.03 5 6 0.06 0.03 0.01 -0.04 -0.01 0.05 -0.22 -0.10 -0.09 6 6 0.01 0.05 -0.02 0.01 -0.02 0.06 0.18 -0.14 -0.01 7 1 -0.04 0.02 0.30 0.06 0.07 -0.39 -0.20 0.26 0.06 8 1 -0.16 -0.14 0.03 0.04 0.02 -0.35 -0.02 0.07 0.22 9 1 -0.04 0.12 0.19 0.07 0.07 -0.53 -0.32 -0.02 0.26 10 1 -0.07 -0.02 0.17 0.13 0.04 -0.52 0.10 -0.16 0.29 11 6 -0.22 0.36 0.21 -0.02 0.07 -0.03 -0.03 0.01 -0.06 12 1 -0.31 0.35 0.16 -0.04 -0.16 0.00 0.04 -0.18 -0.04 13 1 -0.24 0.30 0.18 -0.01 0.13 0.19 0.01 0.05 0.09 14 6 0.00 -0.06 0.02 0.02 -0.02 -0.03 0.11 -0.23 -0.02 15 1 0.01 0.07 -0.04 0.07 -0.13 0.04 0.17 -0.23 0.01 16 1 0.09 -0.15 -0.07 -0.02 0.06 0.06 0.26 -0.22 0.00 17 8 0.03 -0.04 0.02 0.01 0.00 0.01 0.02 0.06 0.00 18 16 0.12 -0.07 -0.04 0.01 -0.01 0.00 0.02 -0.01 0.01 19 8 0.01 -0.01 -0.06 0.00 0.00 0.00 -0.01 0.00 0.02 19 20 21 A A A Frequencies -- 854.5919 871.6789 896.2943 Red. masses -- 2.0587 2.6084 1.4015 Frc consts -- 0.8858 1.1677 0.6634 IR Inten -- 37.6248 14.6571 7.9466 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.01 -0.06 0.10 -0.04 -0.02 0.01 0.08 2 6 0.00 -0.02 -0.09 0.01 0.09 -0.05 0.01 0.01 -0.05 3 6 0.04 0.04 0.03 -0.06 -0.05 -0.01 0.00 0.00 -0.01 4 6 0.03 0.12 0.05 -0.06 -0.14 0.02 0.02 0.00 -0.10 5 6 -0.05 -0.04 0.03 0.00 0.01 0.04 0.01 0.00 -0.03 6 6 0.07 -0.05 0.02 -0.09 0.03 -0.02 -0.02 0.00 0.06 7 1 0.00 -0.01 0.16 -0.20 0.07 0.26 0.07 0.07 -0.49 8 1 0.16 0.13 -0.22 -0.09 -0.10 -0.31 -0.10 -0.05 0.54 9 1 0.03 -0.04 -0.29 0.03 0.08 -0.27 -0.04 -0.02 0.19 10 1 0.12 0.00 -0.11 -0.15 -0.07 -0.06 0.07 0.02 -0.43 11 6 -0.11 -0.11 0.14 0.21 -0.03 0.12 0.02 -0.02 0.05 12 1 -0.40 0.47 0.08 0.17 0.40 0.06 -0.11 0.16 0.03 13 1 -0.03 -0.31 -0.44 0.42 -0.15 -0.25 0.11 -0.07 -0.11 14 6 -0.02 0.02 0.00 0.06 -0.11 0.00 -0.01 -0.03 0.07 15 1 -0.05 0.01 -0.01 0.13 -0.09 0.02 -0.03 0.20 -0.06 16 1 -0.05 0.03 0.01 0.15 -0.12 -0.01 0.11 -0.20 -0.12 17 8 -0.03 0.00 0.00 0.02 0.03 0.00 0.00 0.01 -0.02 18 16 0.02 0.01 -0.01 -0.04 0.02 0.00 0.00 0.01 0.00 19 8 0.01 -0.01 -0.05 0.01 0.00 -0.02 0.00 0.00 -0.01 22 23 24 A A A Frequencies -- 941.8422 968.9100 983.3830 Red. masses -- 1.6355 1.7122 1.7223 Frc consts -- 0.8548 0.9470 0.9813 IR Inten -- 2.4124 8.3203 0.4129 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.10 0.02 0.01 -0.10 0.01 0.01 -0.06 2 6 -0.02 -0.01 0.06 0.00 0.00 0.00 0.00 0.00 0.02 3 6 0.02 0.01 -0.09 -0.02 -0.01 0.11 0.01 0.01 -0.06 4 6 0.02 0.02 -0.04 0.01 0.00 -0.10 -0.02 0.00 0.12 5 6 -0.02 -0.01 0.09 0.00 0.00 0.00 0.03 0.01 -0.15 6 6 0.00 -0.01 0.04 -0.02 -0.01 0.11 -0.02 -0.01 0.12 7 1 -0.09 -0.05 0.47 -0.08 -0.05 0.45 -0.04 -0.02 0.23 8 1 -0.03 0.00 0.23 -0.08 -0.04 0.42 0.09 0.04 -0.46 9 1 0.11 0.03 -0.49 -0.02 0.01 0.02 -0.11 -0.06 0.59 10 1 0.04 0.01 -0.16 0.10 0.05 -0.49 0.10 0.04 -0.48 11 6 -0.02 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.18 -0.10 -0.03 0.06 -0.02 -0.01 0.07 -0.01 -0.01 13 1 -0.15 0.04 0.05 -0.02 0.01 0.01 -0.05 0.00 0.00 14 6 -0.04 -0.03 0.12 0.04 0.03 -0.12 -0.02 -0.01 0.05 15 1 -0.04 0.37 -0.10 -0.01 -0.35 0.09 0.01 0.15 -0.03 16 1 0.11 -0.31 -0.22 -0.07 0.30 0.21 0.02 -0.12 -0.09 17 8 0.00 0.01 -0.03 -0.01 -0.02 0.03 0.00 0.01 -0.01 18 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 25 26 27 A A A Frequencies -- 1052.9283 1070.7248 1090.9970 Red. masses -- 1.8954 4.5598 2.2427 Frc consts -- 1.2381 3.0800 1.5728 IR Inten -- 43.4116 139.2478 77.1692 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.05 0.02 -0.13 0.03 -0.05 0.04 0.00 0.03 2 6 0.06 -0.08 -0.09 0.08 -0.15 0.06 -0.02 0.05 -0.06 3 6 0.05 0.06 0.03 0.10 0.14 0.01 -0.04 -0.05 0.00 4 6 -0.08 0.01 -0.01 -0.15 0.00 -0.02 0.06 0.02 0.01 5 6 0.01 -0.09 0.00 0.03 -0.15 0.00 0.00 0.06 0.00 6 6 0.03 0.07 0.01 0.04 0.15 0.03 -0.01 -0.06 -0.01 7 1 0.14 0.04 -0.08 0.33 -0.03 0.16 -0.19 0.03 -0.10 8 1 0.16 -0.01 -0.01 0.33 -0.05 0.06 -0.15 0.04 -0.03 9 1 -0.07 0.09 -0.01 -0.14 0.22 -0.03 0.09 -0.13 0.02 10 1 -0.14 -0.16 -0.05 -0.22 -0.23 -0.07 0.05 0.04 0.01 11 6 0.01 -0.02 0.05 0.05 0.01 -0.05 -0.01 -0.02 0.02 12 1 0.66 0.12 -0.05 -0.48 -0.14 0.04 0.69 0.07 -0.06 13 1 -0.59 -0.02 -0.05 0.13 0.08 0.16 -0.58 0.02 0.02 14 6 0.01 0.00 -0.01 -0.06 -0.07 -0.01 -0.03 0.00 -0.02 15 1 -0.05 -0.01 -0.01 -0.06 0.05 -0.05 -0.01 -0.01 0.00 16 1 -0.04 0.02 0.00 -0.07 -0.04 -0.01 0.07 0.03 0.05 17 8 0.00 0.01 0.00 0.05 0.05 0.01 0.02 0.00 0.01 18 16 0.00 -0.01 -0.04 -0.01 0.00 0.13 0.00 0.00 0.11 19 8 0.00 0.00 0.11 0.00 -0.01 -0.27 -0.01 0.00 -0.20 28 29 30 A A A Frequencies -- 1111.1542 1148.5795 1154.1183 Red. masses -- 5.6620 1.2098 1.3686 Frc consts -- 4.1188 0.9403 1.0741 IR Inten -- 36.1259 4.4079 5.5683 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.10 0.01 0.00 0.05 0.00 -0.05 -0.04 -0.01 2 6 -0.05 -0.08 0.00 -0.01 -0.04 -0.01 0.02 -0.01 0.01 3 6 0.10 -0.10 -0.04 0.01 -0.06 0.03 0.02 -0.01 -0.01 4 6 -0.01 0.00 0.01 0.00 0.04 0.00 -0.04 0.06 0.00 5 6 -0.08 -0.05 -0.02 0.00 0.00 0.00 0.08 0.05 0.02 6 6 -0.02 0.03 0.00 0.00 -0.02 0.00 0.07 -0.07 0.01 7 1 0.20 0.07 0.05 0.08 0.03 0.03 -0.45 -0.01 -0.08 8 1 0.04 -0.01 -0.04 -0.20 0.05 0.00 -0.46 0.11 -0.08 9 1 -0.08 -0.05 -0.02 0.08 -0.18 0.00 -0.11 0.44 0.02 10 1 -0.07 -0.05 -0.01 -0.15 -0.23 -0.05 -0.22 -0.48 -0.09 11 6 0.08 0.05 0.00 0.04 0.02 0.00 0.01 -0.01 -0.01 12 1 -0.03 0.05 0.01 -0.04 0.06 0.00 -0.09 0.01 0.01 13 1 0.01 0.10 0.13 -0.01 0.04 0.07 -0.01 0.01 0.02 14 6 0.33 0.26 0.13 0.00 0.04 0.03 0.01 0.02 0.00 15 1 -0.30 0.10 0.00 0.64 0.08 0.12 -0.14 0.00 -0.02 16 1 0.63 0.09 0.15 -0.60 0.00 -0.14 0.10 0.01 0.02 17 8 -0.28 -0.18 -0.08 -0.02 0.00 -0.05 -0.01 -0.01 0.01 18 16 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 -0.08 0.00 0.00 -0.01 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1162.2082 1201.5436 1235.6087 Red. masses -- 1.3659 1.1698 1.1638 Frc consts -- 1.0870 0.9951 1.0469 IR Inten -- 20.4738 38.0460 34.1958 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.07 -0.01 -0.01 -0.02 0.00 0.04 -0.02 0.01 2 6 0.00 0.06 0.00 -0.03 0.00 -0.02 -0.05 0.02 -0.01 3 6 0.02 0.06 0.03 0.02 -0.01 0.00 -0.03 -0.02 -0.01 4 6 0.00 -0.07 -0.01 0.00 0.01 0.00 0.05 0.01 0.01 5 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.02 0.03 0.00 6 6 0.02 0.01 0.00 0.01 -0.01 0.00 -0.02 -0.03 -0.01 7 1 -0.33 -0.03 -0.06 0.26 -0.04 0.02 0.37 -0.05 0.06 8 1 0.23 -0.08 0.05 -0.04 0.01 -0.01 0.34 -0.02 0.06 9 1 -0.26 0.54 0.00 -0.07 0.15 0.00 -0.20 0.41 0.00 10 1 0.24 0.35 0.08 -0.06 -0.11 -0.02 -0.20 -0.29 -0.06 11 6 -0.03 -0.03 0.00 -0.07 0.06 0.04 -0.03 -0.03 -0.02 12 1 0.02 -0.04 0.00 0.43 -0.46 0.02 0.16 0.39 -0.07 13 1 -0.11 -0.04 -0.06 0.48 -0.17 -0.46 0.19 0.12 0.36 14 6 0.07 -0.01 0.04 -0.01 0.01 0.00 -0.02 -0.01 -0.01 15 1 0.38 0.00 0.08 0.03 0.00 0.01 0.07 0.09 -0.04 16 1 -0.26 -0.06 -0.10 -0.04 -0.01 -0.02 0.04 0.07 0.10 17 8 -0.04 -0.01 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.00 0.00 19 8 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1240.4869 1244.5557 1275.0103 Red. masses -- 1.1106 1.2546 1.3453 Frc consts -- 1.0069 1.1450 1.2885 IR Inten -- 20.8615 11.9087 34.9857 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 -0.06 0.00 -0.01 -0.01 -0.02 0.00 2 6 -0.02 -0.03 -0.01 -0.05 -0.03 -0.02 0.05 -0.02 0.00 3 6 0.04 -0.01 0.00 0.08 -0.02 0.01 -0.06 0.02 0.00 4 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.07 0.04 -0.01 5 6 0.01 -0.02 0.00 0.01 -0.04 0.00 0.05 0.01 0.01 6 6 0.02 0.00 0.00 0.04 0.00 0.01 0.05 0.04 0.01 7 1 -0.11 0.01 -0.02 0.00 -0.01 0.00 -0.36 0.01 -0.06 8 1 -0.15 0.01 -0.03 -0.31 0.03 -0.06 0.27 0.00 0.05 9 1 0.02 -0.04 0.00 0.01 -0.02 0.00 0.20 -0.31 0.01 10 1 0.15 0.19 0.05 0.25 0.32 0.08 -0.01 -0.04 -0.01 11 6 0.00 0.01 0.00 -0.03 -0.02 -0.01 -0.08 -0.02 -0.01 12 1 0.10 0.07 -0.02 0.27 0.35 -0.07 0.20 0.12 -0.05 13 1 0.16 0.02 0.07 0.39 0.10 0.34 0.34 0.02 0.13 14 6 0.02 -0.07 -0.01 -0.03 0.05 0.00 -0.02 0.00 0.00 15 1 -0.08 0.57 -0.31 -0.19 -0.26 0.10 0.47 0.02 0.09 16 1 -0.22 0.41 0.45 -0.11 -0.19 -0.27 0.43 0.01 0.12 17 8 -0.01 0.00 0.00 0.01 0.02 0.01 -0.02 -0.04 -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 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1283.0706 1303.4731 1347.6807 Red. masses -- 2.2888 1.3227 4.1879 Frc consts -- 2.2200 1.3241 4.4814 IR Inten -- 41.5457 16.9536 1.1978 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 0.00 -0.06 0.00 -0.01 0.13 0.11 0.04 2 6 -0.07 -0.14 -0.03 -0.04 0.01 -0.01 0.23 0.05 0.05 3 6 0.06 -0.17 -0.01 0.04 0.01 0.01 0.21 -0.05 0.03 4 6 0.05 0.05 0.01 0.03 0.01 0.01 0.10 -0.15 0.01 5 6 -0.02 0.01 0.00 0.02 -0.04 0.00 -0.16 -0.07 -0.04 6 6 -0.01 0.00 0.00 0.00 -0.03 0.00 -0.14 0.11 -0.02 7 1 -0.56 0.11 -0.09 0.34 -0.03 0.06 -0.42 0.16 -0.06 8 1 0.64 -0.02 0.11 -0.34 0.04 -0.06 -0.45 -0.09 -0.09 9 1 -0.11 0.22 0.00 -0.09 0.19 0.00 -0.24 0.11 -0.04 10 1 0.06 0.11 0.02 0.17 0.22 0.05 -0.32 -0.16 -0.08 11 6 0.11 0.08 0.03 0.06 0.01 0.01 -0.17 -0.07 -0.04 12 1 -0.04 -0.13 0.05 -0.11 -0.04 0.02 0.05 0.01 -0.04 13 1 0.04 0.00 -0.11 -0.19 0.00 -0.05 0.13 -0.03 0.03 14 6 -0.14 0.07 -0.03 -0.11 0.02 -0.02 -0.13 0.06 -0.02 15 1 -0.05 -0.01 0.01 0.49 0.06 0.07 0.14 0.09 0.00 16 1 0.03 0.03 -0.01 0.52 0.05 0.18 0.15 0.07 0.08 17 8 0.04 0.01 0.02 0.00 -0.03 0.00 0.00 -0.01 0.00 18 16 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1476.7554 1534.4370 1642.6922 Red. masses -- 4.7143 4.9083 10.4257 Frc consts -- 6.0573 6.8089 16.5756 IR Inten -- 19.2652 34.4628 0.5623 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.18 0.02 -0.20 0.08 -0.03 0.30 -0.12 0.04 2 6 0.24 -0.11 0.04 0.22 0.16 0.06 -0.19 0.42 0.01 3 6 -0.26 -0.05 -0.05 0.17 -0.19 0.01 0.13 -0.29 -0.01 4 6 0.06 0.17 0.02 -0.20 -0.03 -0.04 -0.36 0.19 -0.05 5 6 0.17 -0.17 0.02 0.04 0.22 0.03 0.27 -0.39 0.02 6 6 -0.20 -0.11 -0.05 0.00 -0.23 -0.02 -0.11 0.17 0.00 7 1 0.05 0.14 0.02 0.48 0.01 0.09 -0.04 -0.03 -0.01 8 1 -0.09 0.15 0.00 0.48 -0.09 0.08 0.18 0.06 0.04 9 1 -0.17 0.53 0.01 0.18 -0.15 0.02 -0.02 0.15 0.01 10 1 0.21 0.47 0.09 0.21 0.14 0.05 -0.07 0.07 -0.01 11 6 -0.08 -0.01 -0.02 -0.07 -0.05 -0.02 0.00 -0.03 0.00 12 1 0.02 -0.04 0.00 -0.07 -0.03 0.01 -0.05 0.02 0.00 13 1 0.13 0.00 0.00 -0.09 -0.02 -0.03 -0.20 0.00 -0.04 14 6 0.07 -0.01 0.01 -0.04 0.05 0.00 -0.02 0.04 0.00 15 1 -0.06 -0.04 0.02 -0.09 0.06 -0.04 -0.08 0.05 -0.06 16 1 -0.07 -0.02 -0.05 -0.11 0.05 0.02 -0.10 0.03 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 43 44 45 A A A Frequencies -- 1645.4188 2655.1723 2668.4812 Red. masses -- 10.6132 1.0852 1.0866 Frc consts -- 16.9297 4.5075 4.5587 IR Inten -- 16.7153 55.3030 99.5741 Atom AN X Y Z X Y Z X Y Z 1 6 0.39 0.12 0.09 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.17 -0.26 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.25 0.38 0.08 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.31 -0.07 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.13 0.15 0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.33 -0.34 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.16 0.10 -0.02 0.00 0.00 0.00 0.00 0.02 0.00 8 1 0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.07 0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.04 0.14 0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.04 -0.07 12 1 0.06 0.02 -0.03 0.00 0.00 0.01 0.07 0.10 0.70 13 1 0.10 0.00 0.05 0.00 0.00 0.00 -0.03 -0.66 0.22 14 6 0.00 -0.03 0.00 -0.02 -0.02 0.08 0.00 0.00 0.00 15 1 0.12 -0.02 0.03 0.12 -0.31 -0.59 0.00 0.00 0.01 16 1 0.15 -0.03 0.01 0.11 0.56 -0.46 0.00 -0.01 0.01 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 -- 2716.5358 2736.3401 2747.0504 Red. masses -- 1.0443 1.0481 1.0699 Frc consts -- 4.5403 4.6237 4.7571 IR Inten -- 58.6249 101.1642 59.5799 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 0.00 -0.02 0.00 2 6 0.00 0.00 0.00 -0.01 -0.01 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 -0.06 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 7 1 0.00 0.00 0.00 -0.01 -0.14 -0.02 0.02 0.26 0.03 8 1 0.00 -0.06 -0.01 0.00 0.01 0.00 0.07 0.80 0.08 9 1 0.00 0.00 0.00 0.02 0.01 0.01 -0.42 -0.20 -0.10 10 1 -0.01 0.01 0.00 -0.01 0.01 0.00 0.16 -0.12 0.02 11 6 0.00 0.00 0.00 -0.01 -0.05 -0.03 0.00 0.00 0.00 12 1 0.00 0.00 0.03 0.07 0.05 0.69 0.00 0.00 0.03 13 1 0.00 0.03 -0.01 0.03 0.65 -0.27 0.00 0.03 -0.01 14 6 0.00 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.13 0.29 0.66 0.01 -0.01 -0.03 -0.01 0.02 0.03 16 1 0.11 0.49 -0.45 -0.01 -0.02 0.02 0.01 0.03 -0.02 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 49 50 51 A A A Frequencies -- 2753.7271 2757.5772 2769.3137 Red. masses -- 1.0699 1.0718 1.0785 Frc consts -- 4.7800 4.8018 4.8733 IR Inten -- 23.7450 183.3915 146.7599 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.01 0.00 -0.03 0.00 0.00 0.03 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.03 0.00 -0.01 -0.03 0.00 0.00 -0.02 0.00 5 6 0.00 0.00 0.00 -0.05 -0.03 -0.01 -0.04 -0.01 -0.01 6 6 -0.03 0.02 -0.01 0.02 -0.02 0.00 -0.05 0.03 -0.01 7 1 0.05 0.76 0.09 0.03 0.40 0.05 -0.03 -0.38 -0.05 8 1 -0.03 -0.35 -0.03 0.03 0.39 0.04 0.02 0.23 0.02 9 1 0.03 0.02 0.01 0.64 0.30 0.16 0.43 0.20 0.10 10 1 0.41 -0.29 0.06 -0.32 0.22 -0.05 0.60 -0.43 0.09 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.01 0.07 0.00 0.00 0.02 0.00 0.00 -0.04 13 1 0.01 0.09 -0.03 0.00 0.03 -0.01 0.00 -0.05 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 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 0.02 16 1 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 0.02 -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 ------------------- - 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 -- 850.629442425.501872899.38088 X 0.99997 -0.00137 0.00778 Y 0.00115 0.99962 0.02756 Z -0.00781 -0.02755 0.99959 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10182 0.03571 0.02987 Rotational constants (GHZ): 2.12165 0.74407 0.62246 Zero-point vibrational energy 355598.3 (Joules/Mol) 84.99004 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 38.02 137.38 194.71 322.79 365.93 (Kelvin) 419.07 487.62 562.73 592.55 628.38 653.79 818.55 886.25 915.24 954.06 1072.06 1138.93 1191.29 1229.57 1254.15 1289.57 1355.10 1394.04 1414.87 1514.93 1540.53 1569.70 1598.70 1652.55 1660.52 1672.16 1728.75 1777.76 1784.78 1790.64 1834.45 1846.05 1875.40 1939.01 2124.72 2207.71 2363.46 2367.39 3820.20 3839.34 3908.48 3936.98 3952.39 3961.99 3967.53 3984.42 Zero-point correction= 0.135440 (Hartree/Particle) Thermal correction to Energy= 0.144970 Thermal correction to Enthalpy= 0.145914 Thermal correction to Gibbs Free Energy= 0.099539 Sum of electronic and zero-point Energies= 0.057559 Sum of electronic and thermal Energies= 0.067089 Sum of electronic and thermal Enthalpies= 0.068033 Sum of electronic and thermal Free Energies= 0.021658 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.970 36.645 97.605 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.171 Vibrational 89.193 30.683 26.169 Vibration 1 0.593 1.985 6.081 Vibration 2 0.603 1.952 3.544 Vibration 3 0.613 1.918 2.869 Vibration 4 0.649 1.804 1.924 Vibration 5 0.665 1.755 1.700 Vibration 6 0.687 1.690 1.467 Vibration 7 0.719 1.598 1.217 Vibration 8 0.759 1.489 0.996 Vibration 9 0.776 1.445 0.920 Vibration 10 0.797 1.390 0.837 Vibration 11 0.813 1.351 0.783 Vibration 12 0.925 1.098 0.506 Vibration 13 0.976 0.998 0.423 Q Log10(Q) Ln(Q) Total Bot 0.164166D-45 -45.784717 -105.423207 Total V=0 0.326090D+17 16.513337 38.023365 Vib (Bot) 0.219027D-59 -59.659501 -137.371079 Vib (Bot) 1 0.783715D+01 0.894158 2.058875 Vib (Bot) 2 0.215110D+01 0.332661 0.765981 Vib (Bot) 3 0.150439D+01 0.177359 0.408385 Vib (Bot) 4 0.880063D+00 -0.055486 -0.127762 Vib (Bot) 5 0.765790D+00 -0.115891 -0.266848 Vib (Bot) 6 0.656090D+00 -0.183037 -0.421458 Vib (Bot) 7 0.548257D+00 -0.261016 -0.601012 Vib (Bot) 8 0.458651D+00 -0.338518 -0.779467 Vib (Bot) 9 0.428993D+00 -0.367550 -0.846314 Vib (Bot) 10 0.396843D+00 -0.401382 -0.924215 Vib (Bot) 11 0.376035D+00 -0.424772 -0.978073 Vib (Bot) 12 0.270811D+00 -0.567334 -1.306334 Vib (Bot) 13 0.238421D+00 -0.622655 -1.433716 Vib (V=0) 0.435064D+03 2.638553 6.075493 Vib (V=0) 1 0.835308D+01 0.921847 2.122631 Vib (V=0) 2 0.270845D+01 0.432721 0.996376 Vib (V=0) 3 0.208530D+01 0.319169 0.734913 Vib (V=0) 4 0.151218D+01 0.179604 0.413553 Vib (V=0) 5 0.141457D+01 0.150624 0.346824 Vib (V=0) 6 0.132490D+01 0.122182 0.281334 Vib (V=0) 7 0.124201D+01 0.094127 0.216734 Vib (V=0) 8 0.117850D+01 0.071329 0.164241 Vib (V=0) 9 0.115881D+01 0.064014 0.147397 Vib (V=0) 10 0.113834D+01 0.056274 0.129575 Vib (V=0) 11 0.112562D+01 0.051392 0.118335 Vib (V=0) 12 0.106863D+01 0.028827 0.066376 Vib (V=0) 13 0.105394D+01 0.022814 0.052531 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.875528D+06 5.942270 13.682582 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001161732 0.000485313 0.000330394 2 6 -0.000431061 -0.000090455 0.000318937 3 6 -0.001965991 -0.000597273 0.000815688 4 6 0.000208197 -0.000935183 0.000245489 5 6 0.000970358 0.000539876 -0.000704007 6 6 0.000812467 0.000363922 -0.000837021 7 1 -0.000118359 -0.000072893 -0.000520862 8 1 -0.000129351 -0.000578295 -0.000262194 9 1 -0.000027825 0.000199093 0.000561531 10 1 -0.001042056 -0.000180593 0.000639045 11 6 0.000920991 0.000905915 -0.001296618 12 1 -0.000535189 -0.000206414 0.001244815 13 1 -0.000003922 0.000271795 -0.000281187 14 6 0.000274981 0.001417861 0.003070514 15 1 0.000907778 0.000093039 -0.002621154 16 1 0.000085446 -0.000874678 -0.000150255 17 8 -0.000620677 -0.000095593 -0.000716445 18 16 -0.000452565 -0.000101143 0.001875715 19 8 -0.000014952 -0.000544291 -0.001712384 ------------------------------------------------------------------- Cartesian Forces: Max 0.003070514 RMS 0.000907415 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 --- 0.00012 0.00156 0.00370 0.00585 0.01304 Eigenvalues --- 0.01511 0.01804 0.02107 0.03441 0.03519 Eigenvalues --- 0.04548 0.04731 0.04757 0.05119 0.05314 Eigenvalues --- 0.05600 0.06705 0.07310 0.08265 0.09216 Eigenvalues --- 0.10261 0.10736 0.11295 0.11991 0.13744 Eigenvalues --- 0.16664 0.17347 0.19205 0.21718 0.22266 Eigenvalues --- 0.23250 0.29903 0.32580 0.33779 0.38852 Eigenvalues --- 0.45035 0.47400 0.49804 0.55624 0.56482 Eigenvalues --- 0.57351 0.58996 0.61672 0.66453 0.76895 Eigenvalues --- 0.94889 0.95044 1.00685 1.03960 1.22539 Eigenvalues --- 1.23238 Quadratic step=7.306D-01 exceeds max=3.000D-01 adjusted using Lamda=-1.994D-04. Angle between NR and scaled steps= 15.51 degrees. Angle between quadratic step and forces= 83.49 degrees. Linear search not attempted -- first point. TrRot= 0.003879 0.004175 0.003716 0.029888 -0.002796 -0.027724 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.38862 0.00116 0.00000 -0.00660 -0.00110 -1.38972 Y1 -0.75468 0.00049 0.00000 0.00389 0.00505 -0.74963 Z1 0.00000 0.00033 0.00000 0.00345 0.00321 0.00321 X2 0.72330 -0.00043 0.00000 -0.00397 -0.00088 0.72242 Y2 0.83152 -0.00009 0.00000 -0.00581 -0.00005 0.83147 Z2 -0.34087 0.00032 0.00000 -0.01665 -0.01086 -0.35173 X3 0.40001 -0.00197 0.00000 -0.00684 -0.00557 0.39444 Y3 3.19193 -0.00060 0.00000 -0.00843 -0.00329 3.18864 Z3 -1.51449 0.00082 0.00000 -0.01881 -0.01375 -1.52824 X4 -2.02784 0.00021 0.00000 -0.00426 -0.00236 -2.03020 Y4 3.93751 -0.00094 0.00000 -0.01075 -0.01079 3.92673 Z4 -2.30498 0.00025 0.00000 -0.02127 -0.02292 -2.32790 X5 -4.10134 0.00097 0.00000 -0.01197 -0.00769 -4.10904 Y5 2.34382 0.00054 0.00000 0.01163 0.00706 2.35088 Z5 -1.97883 -0.00070 0.00000 0.02231 0.01472 -1.96411 X6 -3.77606 0.00081 0.00000 -0.01465 -0.00855 -3.78461 Y6 -0.01629 0.00036 0.00000 0.02003 0.01607 -0.00022 Z6 -0.82759 -0.00084 0.00000 0.03943 0.03255 -0.79504 X7 -1.14785 -0.00012 0.00000 -0.00691 0.00004 -1.14781 Y7 -2.57819 -0.00007 0.00000 -0.00543 -0.00383 -2.58202 Z7 0.92349 -0.00052 0.00000 -0.01619 -0.01591 0.90758 X8 -2.28831 -0.00013 0.00000 -0.00091 -0.00040 -2.28870 Y8 5.78132 -0.00058 0.00000 -0.02929 -0.02981 5.75151 Z8 -3.18682 -0.00026 0.00000 -0.05890 -0.06112 -3.24795 X9 -5.96122 -0.00003 0.00000 -0.02026 -0.01553 -5.97675 Y9 2.92257 0.00020 0.00000 0.02825 0.01969 2.94226 Z9 -2.63920 0.00056 0.00000 0.06105 0.04829 -2.59092 X10 -5.37763 -0.00104 0.00000 -0.03217 -0.02418 -5.40181 Y10 -1.28190 -0.00018 0.00000 0.04708 0.03959 -1.24230 Z10 -0.60039 0.00064 0.00000 0.09861 0.08711 -0.51327 X11 3.21966 0.00092 0.00000 -0.00246 -0.00006 3.21960 Y11 -0.05098 0.00091 0.00000 -0.02520 -0.01411 -0.06509 Z11 0.61667 -0.00130 0.00000 -0.03714 -0.02444 0.59223 X12 3.45074 -0.00054 0.00000 -0.03704 -0.04132 3.40942 Y12 0.50425 -0.00021 0.00000 -0.12402 -0.11268 0.39157 Z12 2.62132 0.00124 0.00000 -0.00197 0.01131 2.63262 X13 3.37076 0.00000 0.00000 0.00160 0.00893 3.37969 Y13 -2.13629 0.00027 0.00000 -0.02408 -0.01264 -2.14893 Z13 0.56024 -0.00028 0.00000 -0.13050 -0.11753 0.44271 X14 2.52648 0.00027 0.00000 -0.00353 -0.00464 2.52184 Y14 4.99728 0.00142 0.00000 -0.00955 0.00025 4.99752 Z14 -2.05743 0.00307 0.00000 -0.02416 -0.01300 -2.07043 X15 2.82947 0.00091 0.00000 0.03766 0.04206 2.87153 Y15 5.16694 0.00009 0.00000 -0.05611 -0.04540 5.12154 Z15 -4.11859 -0.00262 0.00000 -0.03300 -0.02086 -4.13944 X16 2.15478 0.00009 0.00000 -0.02241 -0.02979 2.12499 Y16 6.90595 -0.00087 0.00000 0.00099 0.00988 6.91583 Z16 -1.25335 -0.00015 0.00000 -0.06962 -0.05940 -1.31275 X17 4.89105 -0.00062 0.00000 -0.02372 -0.02683 4.86421 Y17 4.35661 -0.00010 0.00000 0.01615 0.03092 4.38753 Z17 -0.92380 -0.00072 0.00000 0.02687 0.04454 -0.87927 X18 5.87269 -0.00045 0.00000 0.01370 0.01758 5.89027 Y18 1.32745 -0.00010 0.00000 0.02872 0.04571 1.37316 Z18 -1.10971 0.00188 0.00000 0.04543 0.06571 -1.04400 X19 5.73913 -0.00001 0.00000 0.08718 0.10029 5.83943 Y19 0.43998 -0.00054 0.00000 0.04127 0.05836 0.49834 Z19 -3.72081 -0.00171 0.00000 0.03229 0.05235 -3.66846 Item Value Threshold Converged? 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IT FLOURISHETH IN EVERY SOIL. MARTIN FARQUHAR TUPPER Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 28 08:40:19 2016.