Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11440. 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 17-Nov-2016 ****************************************** %chk=H:\Third Year TS\Exercise 3\Endo product frequency.chk Default route: MaxDisk=10GB ---------------------------------------------------- # freq pm6 geom=connectivity integral=grid=ultrafine ---------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 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 2.95823 -0.86014 0.12884 C 1.71903 -1.44355 -0.12709 C 0.55917 -0.65246 -0.2441 C 1.9177 1.31983 0.15995 C 3.05944 0.52871 0.27235 H 3.84639 -1.48345 0.21908 H 1.64643 -2.52458 -0.2351 H 1.99966 2.40022 0.27745 H 4.02531 0.9881 0.4733 C 0.66266 0.74114 -0.10019 C -0.51262 1.67893 -0.17123 H -0.33088 2.51635 -0.87853 C -0.7275 -1.3428 -0.54297 H -0.77015 -2.33302 -0.04731 H -0.80124 -1.5388 -1.63263 H -0.74439 2.0903 0.83548 S -2.20171 -0.3859 -0.05933 O -1.70754 1.09823 -0.69241 O -2.22502 -0.31806 1.40294 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 2.958229 -0.860144 0.128837 2 6 0 1.719033 -1.443550 -0.127093 3 6 0 0.559169 -0.652464 -0.244099 4 6 0 1.917695 1.319829 0.159951 5 6 0 3.059444 0.528713 0.272345 6 1 0 3.846388 -1.483448 0.219078 7 1 0 1.646428 -2.524577 -0.235101 8 1 0 1.999657 2.400223 0.277450 9 1 0 4.025313 0.988098 0.473300 10 6 0 0.662660 0.741143 -0.100188 11 6 0 -0.512619 1.678931 -0.171234 12 1 0 -0.330876 2.516347 -0.878528 13 6 0 -0.727498 -1.342802 -0.542974 14 1 0 -0.770150 -2.333016 -0.047306 15 1 0 -0.801241 -1.538800 -1.632632 16 1 0 -0.744390 2.090296 0.835478 17 16 0 -2.201713 -0.385901 -0.059327 18 8 0 -1.707535 1.098225 -0.692410 19 8 0 -2.225016 -0.318056 1.402939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393366 0.000000 3 C 2.436740 1.408826 0.000000 4 C 2.415773 2.785341 2.428742 0.000000 5 C 1.399915 2.417866 2.813053 1.393588 0.000000 6 H 1.088796 2.155705 3.422116 3.403192 2.161229 7 H 2.150258 1.088833 2.164953 3.874159 3.402454 8 H 3.401608 3.875177 3.415541 1.089851 2.150750 9 H 2.161787 3.404748 3.901315 2.156452 1.088265 10 C 2.808240 2.426836 1.404835 1.406294 2.434847 11 C 4.310885 3.838243 2.566991 2.478924 3.778809 12 H 4.820134 4.521898 3.352021 2.750666 4.095054 13 C 3.777416 2.483671 1.490438 3.818475 4.302121 14 H 4.012629 2.644532 2.151760 4.539906 4.791394 15 H 4.206776 2.937261 2.136429 4.333327 4.775818 16 H 4.786839 4.413962 3.222962 2.852482 4.150279 17 S 5.185105 4.061461 2.779868 4.463980 5.350355 18 O 5.126306 4.303670 2.898938 3.730673 4.896855 19 O 5.365000 4.377586 3.252115 4.624904 5.469989 6 7 8 9 10 6 H 0.000000 7 H 2.475894 0.000000 8 H 4.300782 4.963984 0.000000 9 H 2.491020 4.301141 2.477042 0.000000 10 C 3.897032 3.413346 2.163959 3.420133 0.000000 11 C 5.399438 4.725996 2.652001 4.635246 1.505249 12 H 5.886649 5.452948 2.604065 4.810340 2.178136 13 C 4.639066 2.669626 4.703265 5.390280 2.543900 14 H 4.701611 2.431422 5.493710 5.856389 3.392078 15 H 5.003234 2.985956 5.197052 5.840872 3.112801 16 H 5.850371 5.306525 2.817311 4.908776 2.162285 17 S 6.153182 4.406021 5.052466 6.399017 3.078397 18 O 6.192084 4.958114 4.047110 5.851201 2.469020 19 O 6.294570 4.747630 5.148167 6.452665 3.423444 11 12 13 14 15 11 C 0.000000 12 H 1.111108 0.000000 13 C 3.052087 3.893962 0.000000 14 H 4.022114 4.939657 1.108165 0.000000 15 H 3.545812 4.151401 1.109598 1.773416 0.000000 16 H 1.111939 1.813927 3.699537 4.510616 4.389207 17 S 2.670036 3.548826 1.822878 2.416769 2.401205 18 O 1.427119 1.985170 2.634657 3.615005 2.942667 19 O 3.065662 4.102036 2.660684 2.877483 3.568199 16 17 18 19 16 H 0.000000 17 S 3.009322 0.000000 18 O 2.060654 1.687494 0.000000 19 O 2.883474 1.464025 2.581497 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.958229 -0.860144 0.128837 2 6 0 1.719033 -1.443550 -0.127093 3 6 0 0.559169 -0.652464 -0.244099 4 6 0 1.917695 1.319829 0.159951 5 6 0 3.059444 0.528713 0.272345 6 1 0 3.846388 -1.483448 0.219078 7 1 0 1.646428 -2.524577 -0.235101 8 1 0 1.999657 2.400223 0.277450 9 1 0 4.025313 0.988098 0.473300 10 6 0 0.662660 0.741143 -0.100188 11 6 0 -0.512619 1.678931 -0.171234 12 1 0 -0.330876 2.516347 -0.878528 13 6 0 -0.727498 -1.342802 -0.542974 14 1 0 -0.770150 -2.333016 -0.047306 15 1 0 -0.801241 -1.538800 -1.632632 16 1 0 -0.744390 2.090296 0.835478 17 16 0 -2.201713 -0.385901 -0.059327 18 8 0 -1.707535 1.098225 -0.692410 19 8 0 -2.225016 -0.318056 1.402939 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488267 0.7369378 0.6156359 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 343.1238372305 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) = -0.780081959957E-01 A.U. after 22 cycles NFock= 21 Conv=0.67D-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=2.87D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.79D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.11D-02 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.41D-03 Max=2.39D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.09D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.52D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.11D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.27D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.35D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=3.02D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.01D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.54D-08 Max=2.09D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.04D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 90.82 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 -- -1.16459 -1.10357 -1.06581 -1.00320 -0.98078 Alpha occ. eigenvalues -- -0.92039 -0.86107 -0.81016 -0.78517 -0.70604 Alpha occ. eigenvalues -- -0.64943 -0.61640 -0.59019 -0.58772 -0.57235 Alpha occ. eigenvalues -- -0.54547 -0.53534 -0.52653 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47458 -0.46803 -0.45090 -0.44571 -0.40966 Alpha occ. eigenvalues -- -0.39666 -0.35901 -0.34801 -0.32890 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01026 0.02675 0.04945 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12331 0.13721 0.16165 Alpha virt. eigenvalues -- 0.17056 0.17444 0.17826 0.18007 0.18553 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20221 0.20675 0.20926 Alpha virt. eigenvalues -- 0.21084 0.21692 0.22033 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22872 0.23396 0.26673 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119035 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201280 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896935 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142166 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.158011 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854405 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.847935 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.852356 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850818 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.092763 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019469 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844768 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.606977 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.807102 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.805150 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852893 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.784114 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572243 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.691580 Mulliken charges: 1 1 C -0.119035 2 C -0.201280 3 C 0.103065 4 C -0.142166 5 C -0.158011 6 H 0.145595 7 H 0.152065 8 H 0.147644 9 H 0.149182 10 C -0.092763 11 C -0.019469 12 H 0.155232 13 C -0.606977 14 H 0.192898 15 H 0.194850 16 H 0.147107 17 S 1.215886 18 O -0.572243 19 O -0.691580 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026561 2 C -0.049214 3 C 0.103065 4 C 0.005477 5 C -0.008829 10 C -0.092763 11 C 0.282870 13 C -0.219229 17 S 1.215886 18 O -0.572243 19 O -0.691580 APT charges: 1 1 C -0.133482 2 C -0.242751 3 C 0.192380 4 C -0.124433 5 C -0.241831 6 H 0.180702 7 H 0.178505 8 H 0.170479 9 H 0.188373 10 C -0.109758 11 C 0.083830 12 H 0.131751 13 C -0.813871 14 H 0.217875 15 H 0.200805 16 H 0.113391 17 S 1.564274 18 O -0.781076 19 O -0.775146 Sum of APT charges = 0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.047220 2 C -0.064246 3 C 0.192380 4 C 0.046045 5 C -0.053458 10 C -0.109758 11 C 0.328972 13 C -0.395192 17 S 1.564274 18 O -0.781076 19 O -0.775146 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4418 Y= -0.9268 Z= -2.6647 Tot= 3.1683 N-N= 3.431238372305D+02 E-N=-6.145787550299D+02 KE=-3.440770696137D+01 Exact polarizability: 119.839 -0.605 102.521 1.176 0.689 50.099 Approx polarizability: 87.920 0.830 93.839 2.994 0.624 44.302 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 --- -0.4754 -0.0882 -0.0809 1.1541 1.4693 2.9657 Low frequencies --- 28.0587 97.3022 141.4222 Diagonal vibrational polarizability: 183.1649078 48.6158781 58.4943327 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 -- 28.0581 97.3021 141.4222 Red. masses -- 4.1176 5.3559 2.9735 Frc consts -- 0.0019 0.0299 0.0350 IR Inten -- 5.6994 9.0469 11.4283 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.03 0.13 -0.01 -0.02 0.14 -0.04 0.00 0.07 2 6 -0.05 -0.01 0.02 -0.04 -0.01 0.22 -0.04 -0.02 0.11 3 6 -0.03 0.01 -0.09 0.01 0.03 0.05 -0.03 -0.01 0.03 4 6 -0.04 -0.01 0.03 0.09 0.03 -0.24 -0.02 0.01 -0.09 5 6 -0.06 -0.03 0.14 0.06 0.00 -0.14 -0.02 0.01 -0.09 6 1 -0.09 -0.04 0.22 -0.05 -0.05 0.29 -0.05 -0.01 0.14 7 1 -0.06 -0.01 0.02 -0.09 -0.02 0.41 -0.05 -0.03 0.21 8 1 -0.03 -0.01 0.03 0.14 0.05 -0.42 -0.01 0.02 -0.18 9 1 -0.07 -0.04 0.22 0.09 0.00 -0.27 0.00 0.02 -0.19 10 6 -0.02 0.01 -0.09 0.05 0.04 -0.08 -0.03 -0.01 0.02 11 6 0.00 0.04 -0.19 0.06 0.05 0.01 -0.08 -0.05 0.22 12 1 -0.01 -0.11 -0.37 0.00 0.03 -0.04 -0.10 0.19 0.50 13 6 -0.02 0.06 -0.21 0.01 0.07 -0.06 -0.01 0.01 -0.11 14 1 -0.01 -0.05 -0.43 -0.02 0.02 -0.16 -0.03 -0.06 -0.25 15 1 -0.07 0.31 -0.25 0.07 0.17 -0.08 0.04 0.16 -0.14 16 1 0.09 0.24 -0.26 0.20 0.10 0.02 -0.17 -0.39 0.34 17 16 0.03 0.00 0.08 -0.01 0.02 -0.03 0.01 -0.02 -0.03 18 8 -0.08 0.01 0.02 -0.03 0.10 0.19 0.02 -0.01 -0.06 19 8 0.25 -0.06 0.08 -0.14 -0.29 -0.03 0.18 0.11 -0.03 4 5 6 A A A Frequencies -- 225.5673 254.8578 294.4328 Red. masses -- 3.1012 3.3820 7.3327 Frc consts -- 0.0930 0.1294 0.3745 IR Inten -- 5.3669 3.3199 19.5623 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.16 -0.04 0.00 0.00 -0.11 -0.06 0.00 2 6 -0.04 -0.02 0.16 -0.03 -0.01 0.00 -0.16 0.08 -0.05 3 6 -0.03 -0.01 0.18 -0.05 -0.02 0.02 -0.08 0.19 0.01 4 6 -0.03 -0.01 0.16 -0.06 -0.01 -0.01 0.12 0.07 -0.01 5 6 0.02 0.01 -0.15 -0.06 0.01 0.01 0.02 -0.07 0.02 6 1 0.05 0.03 -0.38 -0.04 0.02 0.00 -0.19 -0.16 0.01 7 1 -0.07 -0.03 0.28 -0.02 -0.01 0.00 -0.27 0.09 -0.12 8 1 -0.04 -0.03 0.28 -0.07 -0.01 -0.02 0.24 0.06 -0.05 9 1 0.06 0.02 -0.38 -0.07 0.01 0.03 0.07 -0.19 0.06 10 6 -0.04 -0.01 0.18 -0.06 -0.02 0.00 0.06 0.19 0.02 11 6 0.01 0.03 -0.08 0.00 0.06 0.01 -0.03 0.07 0.02 12 1 0.11 -0.15 -0.27 0.04 0.05 0.02 -0.08 0.23 0.21 13 6 0.00 0.03 -0.04 -0.02 -0.12 0.16 -0.04 0.08 0.09 14 1 -0.07 -0.05 -0.22 -0.05 0.08 0.61 0.06 0.11 0.17 15 1 0.11 0.22 -0.09 0.03 -0.61 0.26 -0.04 -0.01 0.10 16 1 -0.05 0.27 -0.20 0.03 0.06 0.02 -0.29 -0.16 0.05 17 16 0.00 0.01 -0.02 0.04 0.07 -0.08 -0.03 0.03 0.07 18 8 0.01 -0.01 -0.05 -0.03 0.11 0.03 0.23 -0.18 -0.32 19 8 0.06 -0.05 -0.02 0.22 -0.13 -0.06 0.03 -0.28 0.09 7 8 9 A A A Frequencies -- 338.9997 393.0313 410.0961 Red. masses -- 5.8866 9.0065 2.4851 Frc consts -- 0.3986 0.8197 0.2462 IR Inten -- 20.3540 26.3212 12.1284 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.14 0.02 0.19 -0.04 -0.02 0.02 0.00 -0.06 2 6 0.15 -0.05 0.01 0.13 0.05 0.00 -0.02 0.00 0.16 3 6 0.03 -0.22 -0.02 0.09 0.05 0.13 0.03 0.03 -0.18 4 6 -0.11 -0.02 -0.02 0.20 -0.03 -0.02 0.00 -0.01 0.15 5 6 -0.02 0.14 0.01 0.20 -0.05 0.11 0.03 0.00 -0.03 6 1 0.16 0.24 0.04 0.17 -0.08 -0.13 0.02 0.00 -0.12 7 1 0.32 -0.06 0.03 0.10 0.06 -0.08 -0.09 -0.04 0.55 8 1 -0.28 -0.01 -0.05 0.25 -0.03 -0.11 -0.06 -0.05 0.54 9 1 -0.08 0.26 0.02 0.18 -0.07 0.24 0.03 -0.01 -0.05 10 6 -0.01 -0.21 -0.03 0.12 0.04 0.00 0.05 0.03 -0.20 11 6 0.07 -0.13 0.01 -0.09 -0.17 -0.05 -0.01 -0.03 0.00 12 1 0.20 -0.02 0.18 -0.16 -0.14 -0.03 -0.12 0.14 0.17 13 6 -0.10 0.00 -0.05 -0.02 0.20 0.10 0.00 0.00 0.00 14 1 -0.26 -0.04 -0.18 -0.07 0.24 0.19 0.06 0.08 0.18 15 1 -0.18 0.19 -0.08 0.12 0.14 0.10 -0.11 -0.19 0.05 16 1 0.04 -0.26 0.07 -0.09 -0.24 -0.01 0.05 -0.26 0.12 17 16 -0.07 0.19 0.06 -0.31 0.01 -0.07 -0.01 0.00 0.01 18 8 0.10 0.02 -0.16 -0.25 -0.01 -0.01 -0.02 0.00 0.00 19 8 -0.02 -0.16 0.08 0.22 -0.02 -0.04 -0.01 0.00 0.01 10 11 12 A A A Frequencies -- 437.0784 454.8385 568.7216 Red. masses -- 6.2538 2.6996 6.2560 Frc consts -- 0.7039 0.3291 1.1922 IR Inten -- 21.6924 1.4217 1.5893 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.14 0.08 0.02 -0.05 0.19 0.22 0.02 0.00 2 6 -0.08 0.10 -0.03 0.06 0.01 -0.08 0.03 0.31 0.07 3 6 -0.14 -0.02 -0.12 0.06 0.02 -0.12 -0.18 0.00 -0.05 4 6 0.07 0.07 0.06 -0.01 -0.04 0.09 0.04 -0.29 -0.06 5 6 0.10 0.14 -0.07 0.05 -0.02 -0.19 0.25 -0.03 0.08 6 1 -0.17 0.06 0.25 -0.04 -0.08 0.57 0.09 -0.17 -0.13 7 1 0.02 0.09 -0.02 0.04 0.02 -0.19 0.05 0.28 0.11 8 1 -0.05 0.07 0.13 0.00 -0.06 0.23 0.06 -0.26 -0.17 9 1 0.15 0.09 -0.24 0.10 0.04 -0.56 0.14 0.14 0.14 10 6 0.11 -0.05 0.06 -0.04 0.00 0.12 -0.14 0.01 0.03 11 6 0.21 -0.03 0.02 -0.06 -0.01 0.00 -0.08 0.16 0.02 12 1 0.16 -0.22 -0.25 0.02 -0.08 -0.07 -0.02 0.15 0.03 13 6 -0.16 -0.11 -0.05 0.03 0.03 0.00 -0.10 -0.21 -0.10 14 1 -0.08 -0.04 0.09 0.07 0.10 0.16 -0.06 -0.21 -0.12 15 1 -0.19 -0.27 -0.01 -0.06 -0.13 0.04 -0.16 -0.22 -0.09 16 1 0.28 0.24 -0.08 -0.14 0.09 -0.07 -0.14 0.18 -0.01 17 16 -0.16 -0.06 -0.04 0.00 0.02 0.01 0.01 -0.01 0.03 18 8 0.22 -0.13 0.17 -0.07 0.01 -0.05 -0.01 0.06 -0.06 19 8 0.09 0.07 -0.04 -0.01 -0.01 0.02 -0.03 0.00 0.03 13 14 15 A A A Frequencies -- 613.8714 639.1885 663.1216 Red. masses -- 6.2095 3.4263 5.8085 Frc consts -- 1.3787 0.8248 1.5049 IR Inten -- 36.0263 26.4278 68.0952 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.12 -0.01 -0.02 0.01 -0.08 0.02 0.00 0.06 2 6 0.15 -0.04 0.05 -0.03 -0.01 0.08 -0.02 0.10 -0.06 3 6 0.14 0.03 -0.09 0.03 0.03 -0.19 -0.08 0.00 0.19 4 6 -0.18 -0.07 -0.07 0.05 0.05 -0.07 -0.02 -0.07 0.05 5 6 -0.19 -0.10 -0.02 0.01 0.00 0.08 0.05 -0.02 -0.05 6 1 0.28 0.02 0.01 0.00 0.01 -0.22 -0.05 -0.09 0.12 7 1 0.02 -0.05 0.24 -0.09 -0.04 0.36 0.01 0.12 -0.34 8 1 -0.07 -0.08 -0.04 0.10 0.07 -0.39 -0.05 -0.09 0.32 9 1 -0.30 0.09 0.10 0.02 -0.06 0.20 0.04 0.04 -0.13 10 6 -0.17 0.06 -0.02 0.00 -0.02 0.22 -0.01 0.04 -0.19 11 6 -0.03 0.24 0.07 -0.06 -0.12 0.04 -0.08 -0.08 -0.03 12 1 -0.13 0.07 -0.18 0.00 -0.32 -0.19 -0.46 -0.01 -0.02 13 6 0.08 0.08 0.01 0.03 0.00 -0.10 -0.01 -0.03 0.02 14 1 0.12 0.12 0.07 0.05 0.15 0.23 -0.17 -0.11 -0.20 15 1 0.05 0.06 0.02 -0.11 -0.34 0.00 0.12 0.21 -0.04 16 1 -0.03 0.48 -0.05 -0.19 0.14 -0.10 -0.03 -0.23 0.06 17 16 -0.13 0.02 -0.02 0.05 0.10 -0.01 0.09 0.18 -0.05 18 8 0.21 -0.17 0.10 -0.07 -0.14 0.04 -0.03 -0.32 0.17 19 8 0.05 0.02 -0.02 -0.02 0.01 0.00 0.00 0.01 -0.05 16 17 18 A A A Frequencies -- 747.0073 792.7655 828.0680 Red. masses -- 4.9321 1.2669 4.6022 Frc consts -- 1.6215 0.4691 1.8593 IR Inten -- 22.7597 47.7865 13.0783 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.02 0.01 -0.02 0.06 0.19 -0.15 -0.01 2 6 0.03 -0.05 0.01 0.00 0.02 0.05 0.02 0.28 0.01 3 6 0.03 0.01 0.08 -0.01 0.01 -0.01 -0.10 0.10 0.04 4 6 0.06 0.16 0.05 -0.03 -0.02 0.04 -0.06 0.11 -0.02 5 6 -0.06 -0.03 -0.01 -0.03 -0.01 0.05 -0.23 -0.11 -0.08 6 1 0.07 0.02 -0.15 0.11 0.04 -0.52 0.11 -0.16 0.28 7 1 0.03 -0.03 -0.27 0.05 0.06 -0.39 -0.22 0.27 0.09 8 1 0.17 0.15 -0.03 0.03 0.02 -0.36 -0.01 0.08 0.17 9 1 0.03 -0.13 -0.18 0.05 0.07 -0.53 -0.31 -0.02 0.25 10 6 0.06 0.08 -0.02 0.00 -0.01 -0.02 0.03 -0.02 0.03 11 6 -0.01 0.06 -0.02 0.02 -0.02 -0.03 0.12 -0.24 -0.03 12 1 -0.11 0.15 0.07 -0.03 0.06 0.06 0.26 -0.22 0.01 13 6 0.21 -0.38 -0.19 -0.02 0.06 -0.04 -0.03 0.00 -0.05 14 1 0.22 -0.32 -0.15 -0.01 0.15 0.17 0.02 0.04 0.07 15 1 0.31 -0.39 -0.14 -0.03 -0.16 0.01 0.03 -0.14 -0.02 16 1 -0.02 -0.06 0.03 0.07 -0.13 0.04 0.18 -0.24 0.01 17 16 -0.12 0.08 0.04 0.01 -0.01 0.00 0.02 -0.01 0.01 18 8 -0.03 0.03 -0.02 0.01 0.00 0.01 0.02 0.06 0.00 19 8 -0.02 0.01 0.06 0.00 0.00 0.01 -0.01 0.00 0.01 19 20 21 A A A Frequencies -- 854.8652 873.4645 897.5174 Red. masses -- 1.9682 2.7177 1.4063 Frc consts -- 0.8474 1.2216 0.6674 IR Inten -- 41.3064 16.6373 10.1558 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 0.02 -0.10 0.03 -0.01 0.02 0.01 -0.06 2 6 0.03 0.01 -0.02 -0.06 0.09 -0.04 0.02 -0.01 -0.09 3 6 0.00 -0.02 -0.09 0.02 0.09 -0.05 -0.01 -0.01 0.05 4 6 0.02 0.10 0.05 -0.06 -0.15 0.02 -0.02 -0.01 0.09 5 6 -0.05 -0.04 0.04 0.01 0.02 0.04 0.00 0.00 0.03 6 1 0.10 0.01 -0.11 -0.16 -0.07 -0.06 -0.05 -0.02 0.43 7 1 0.00 -0.02 0.20 -0.19 0.07 0.25 -0.06 -0.06 0.51 8 1 0.16 0.12 -0.26 -0.11 -0.10 -0.31 0.09 0.05 -0.53 9 1 0.03 -0.03 -0.32 0.03 0.08 -0.26 0.03 0.02 -0.18 10 6 0.04 0.03 0.02 -0.06 -0.05 -0.01 0.00 0.00 0.00 11 6 -0.02 0.02 -0.01 0.06 -0.11 0.00 0.01 0.03 -0.06 12 1 -0.05 0.04 0.01 0.16 -0.12 -0.01 -0.11 0.19 0.12 13 6 -0.10 -0.10 0.15 0.22 -0.03 0.11 -0.02 0.02 -0.05 14 1 -0.02 -0.33 -0.40 0.43 -0.16 -0.22 -0.12 0.10 0.11 15 1 -0.38 0.47 0.03 0.22 0.38 0.02 0.12 -0.18 -0.02 16 1 -0.04 0.00 0.00 0.12 -0.08 0.01 0.04 -0.19 0.05 17 16 0.02 0.01 -0.01 -0.04 0.03 0.00 0.00 -0.01 0.00 18 8 -0.03 0.00 0.00 0.02 0.03 0.00 0.00 -0.01 0.02 19 8 0.02 -0.01 -0.05 0.01 0.00 -0.01 -0.01 0.00 0.02 22 23 24 A A A Frequencies -- 943.8688 971.1846 984.4363 Red. masses -- 1.6088 1.7346 1.7164 Frc consts -- 0.8445 0.9640 0.9800 IR Inten -- 2.2854 8.7431 0.4742 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.04 0.02 0.00 -0.10 -0.02 -0.01 0.13 2 6 0.02 0.01 -0.10 -0.01 -0.01 0.09 0.01 0.01 -0.07 3 6 -0.01 -0.01 0.06 0.00 0.00 0.00 0.00 0.00 0.02 4 6 0.02 0.02 -0.05 0.00 0.00 0.10 -0.01 0.00 0.11 5 6 -0.02 -0.01 0.09 0.00 0.00 0.00 0.02 0.01 -0.15 6 1 0.04 0.01 -0.19 -0.08 -0.05 0.47 0.09 0.04 -0.52 7 1 -0.08 -0.04 0.47 0.06 0.04 -0.41 -0.04 -0.02 0.25 8 1 -0.03 -0.01 0.29 0.08 0.05 -0.43 0.08 0.05 -0.43 9 1 0.09 0.03 -0.50 0.02 -0.02 -0.01 -0.09 -0.06 0.58 10 6 0.02 0.01 -0.08 0.02 0.01 -0.12 0.01 0.00 -0.06 11 6 -0.04 -0.03 0.11 -0.05 -0.04 0.13 -0.02 -0.01 0.05 12 1 0.12 -0.29 -0.22 0.10 -0.33 -0.25 0.03 -0.12 -0.09 13 6 -0.02 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.15 0.04 0.05 0.01 -0.01 0.00 -0.06 0.00 0.00 15 1 0.17 -0.10 -0.02 -0.04 0.01 0.00 0.06 -0.02 -0.01 16 1 -0.05 0.35 -0.08 -0.01 0.38 -0.08 0.01 0.14 -0.03 17 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.01 -0.03 0.01 0.02 -0.03 0.00 0.01 -0.01 19 8 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 25 26 27 A A A Frequencies -- 1058.0202 1070.2364 1092.8846 Red. masses -- 2.3484 5.3076 1.7030 Frc consts -- 1.5489 3.5818 1.1984 IR Inten -- 95.7828 124.2263 39.6410 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 0.00 0.05 0.18 0.02 0.01 0.05 0.01 2 6 0.08 -0.04 -0.02 -0.17 0.05 -0.03 -0.04 0.00 -0.03 3 6 -0.06 0.07 0.09 0.11 -0.17 0.03 0.02 -0.04 0.07 4 6 0.07 -0.01 0.01 -0.17 0.00 -0.03 -0.05 -0.02 -0.01 5 6 -0.01 0.08 0.01 0.04 -0.19 -0.01 0.00 -0.05 0.00 6 1 0.12 0.14 0.03 -0.27 -0.29 -0.07 -0.05 -0.03 0.00 7 1 -0.13 -0.04 0.10 0.38 0.00 0.10 0.16 -0.03 0.10 8 1 -0.15 0.01 0.01 0.40 -0.05 0.06 0.13 -0.04 0.03 9 1 0.07 -0.09 0.00 -0.17 0.25 0.00 -0.07 0.11 0.00 10 6 -0.05 -0.05 -0.03 0.12 0.16 0.03 0.04 0.05 0.00 11 6 -0.02 0.00 0.00 -0.06 -0.08 -0.02 0.01 -0.01 0.01 12 1 0.06 -0.01 0.01 -0.08 -0.04 -0.03 -0.07 -0.04 -0.05 13 6 0.00 0.01 -0.06 0.06 0.00 -0.03 0.01 0.01 -0.03 14 1 0.58 0.05 0.08 -0.17 0.09 0.13 0.59 -0.01 0.02 15 1 -0.66 -0.13 0.05 -0.14 -0.10 0.02 -0.71 -0.06 0.04 16 1 0.03 0.01 0.01 -0.06 0.06 -0.06 0.02 0.01 0.00 17 16 0.00 0.01 0.09 -0.01 0.00 0.14 0.00 0.00 -0.08 18 8 0.01 0.00 0.00 0.06 0.05 0.02 0.00 0.00 0.00 19 8 0.01 -0.01 -0.19 0.01 -0.01 -0.27 0.00 0.00 0.13 28 29 30 A A A Frequencies -- 1114.6056 1151.5126 1155.3807 Red. masses -- 5.7596 1.2212 1.3544 Frc consts -- 4.2159 0.9540 1.0652 IR Inten -- 37.0871 4.8366 4.0779 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 -0.01 0.03 0.00 -0.07 0.06 -0.01 2 6 -0.02 0.11 0.01 0.00 -0.04 0.00 0.05 0.05 0.01 3 6 -0.05 -0.09 0.00 0.01 0.04 0.01 -0.02 0.00 -0.01 4 6 -0.01 0.00 0.01 0.01 -0.05 0.00 0.04 -0.05 0.00 5 6 -0.09 -0.06 -0.02 -0.01 0.00 0.00 -0.08 -0.05 -0.02 6 1 -0.08 -0.05 -0.02 0.18 0.30 0.06 0.17 0.40 0.06 7 1 0.24 0.07 0.05 -0.03 -0.03 -0.02 0.48 0.02 0.08 8 1 0.07 -0.01 -0.03 0.28 -0.07 0.01 0.39 -0.09 0.06 9 1 -0.07 -0.07 -0.02 -0.08 0.15 0.00 0.16 -0.52 -0.02 10 6 0.10 -0.10 -0.04 -0.01 0.06 -0.03 -0.03 0.00 0.01 11 6 0.33 0.26 0.15 0.00 -0.04 -0.03 -0.02 -0.02 0.00 12 1 0.61 0.10 0.18 0.58 0.00 0.17 -0.16 -0.01 -0.04 13 6 0.09 0.05 0.00 -0.04 -0.01 0.00 0.00 0.01 0.01 14 1 0.03 0.10 0.12 0.01 -0.05 -0.07 0.02 0.00 -0.01 15 1 -0.05 0.05 0.01 0.04 -0.06 0.00 0.09 -0.01 0.00 16 1 -0.26 0.10 0.00 -0.59 -0.07 -0.14 0.19 0.01 0.04 17 16 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.28 -0.18 -0.09 0.01 0.00 0.05 0.01 0.01 -0.01 19 8 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1162.4993 1204.4456 1234.9997 Red. masses -- 1.3676 1.1579 1.1519 Frc consts -- 1.0889 0.9897 1.0351 IR Inten -- 22.2199 39.4287 44.0614 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.03 0.00 2 6 -0.02 -0.06 -0.01 0.01 0.02 0.00 0.02 -0.02 0.00 3 6 0.00 0.06 0.00 0.03 0.00 0.02 -0.06 0.01 -0.01 4 6 0.01 -0.07 -0.01 0.00 -0.01 0.00 0.05 0.01 0.01 5 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 6 1 0.26 0.38 0.08 0.06 0.12 0.02 -0.14 -0.21 -0.04 7 1 -0.27 -0.03 -0.05 -0.27 0.04 -0.02 0.35 -0.05 0.05 8 1 0.26 -0.09 0.05 0.05 -0.01 0.01 0.28 -0.01 0.04 9 1 -0.24 0.48 0.01 0.07 -0.15 0.00 -0.19 0.39 0.00 10 6 0.02 0.06 0.03 -0.02 0.01 0.00 -0.01 -0.03 0.00 11 6 0.07 -0.01 0.04 0.01 -0.01 0.00 -0.02 -0.01 -0.01 12 1 -0.29 -0.07 -0.13 0.03 0.01 0.02 -0.01 0.05 0.07 13 6 -0.03 -0.02 0.00 0.07 -0.07 -0.04 -0.04 -0.04 -0.02 14 1 -0.10 -0.04 -0.06 -0.45 0.22 0.46 0.27 0.16 0.39 15 1 0.02 -0.05 0.00 -0.40 0.48 -0.09 0.24 0.42 -0.12 16 1 0.42 0.00 0.11 -0.02 0.01 -0.01 0.04 0.08 -0.03 17 16 0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 18 8 -0.04 -0.01 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1242.7000 1245.3251 1275.7757 Red. masses -- 1.1665 1.2192 1.4376 Frc consts -- 1.0613 1.1140 1.3786 IR Inten -- 19.1290 4.0999 45.8480 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 -0.03 -0.01 -0.01 0.05 0.04 0.01 2 6 -0.05 0.01 -0.01 0.05 0.00 0.01 -0.01 -0.03 0.00 3 6 -0.03 -0.04 -0.01 0.03 0.03 0.01 0.05 -0.01 0.01 4 6 -0.01 0.00 0.00 0.02 0.00 0.00 -0.08 0.03 -0.01 5 6 0.01 -0.03 0.00 -0.01 0.04 0.00 0.05 0.01 0.01 6 1 0.24 0.32 0.07 -0.21 -0.28 -0.06 -0.02 -0.06 -0.01 7 1 -0.14 0.01 -0.02 0.02 0.00 0.00 -0.31 0.00 -0.05 8 1 -0.27 0.02 -0.04 0.29 -0.03 0.05 0.20 0.01 0.04 9 1 0.04 -0.08 0.00 -0.03 0.07 0.00 0.22 -0.35 0.00 10 6 0.06 -0.02 0.00 -0.06 0.01 -0.01 -0.07 0.04 0.00 11 6 0.01 -0.05 0.00 0.03 -0.07 -0.01 0.00 -0.01 0.00 12 1 -0.27 0.31 0.33 0.00 0.30 0.42 0.41 0.01 0.14 13 6 -0.01 0.00 0.00 0.02 0.01 0.01 -0.10 -0.02 -0.02 14 1 0.25 0.04 0.11 -0.27 -0.08 -0.21 0.35 0.03 0.12 15 1 0.17 0.11 -0.03 -0.20 -0.21 0.06 0.24 0.11 -0.05 16 1 -0.14 0.48 -0.25 0.18 0.47 -0.18 0.48 0.03 0.10 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 18 8 0.00 0.01 0.00 -0.01 -0.02 -0.01 -0.03 -0.04 -0.01 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 -- 1282.1357 1304.3027 1347.7560 Red. masses -- 2.0726 1.3130 4.2123 Frc consts -- 2.0074 1.3160 4.5081 IR Inten -- 32.7570 16.5485 1.8479 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.14 0.11 -0.01 2 6 0.01 -0.06 0.00 -0.06 0.00 -0.01 0.14 0.11 0.03 3 6 0.06 0.13 0.02 -0.04 0.01 0.00 0.24 0.05 0.05 4 6 -0.03 -0.05 -0.01 0.03 0.01 0.00 0.10 -0.15 0.00 5 6 0.01 -0.01 0.00 0.02 -0.04 0.00 -0.16 -0.07 -0.03 6 1 -0.06 -0.10 -0.02 0.17 0.21 0.05 -0.32 -0.16 -0.07 7 1 0.60 -0.10 0.09 0.34 -0.03 0.05 -0.42 0.15 -0.05 8 1 -0.65 0.02 -0.11 -0.33 0.04 -0.05 -0.45 -0.10 -0.08 9 1 0.08 -0.15 0.00 -0.09 0.18 0.00 -0.24 0.11 -0.03 10 6 -0.05 0.16 0.01 0.04 0.01 0.01 0.21 -0.05 0.03 11 6 0.14 -0.07 0.03 -0.11 0.02 -0.03 -0.13 0.06 -0.02 12 1 -0.09 -0.04 -0.02 0.52 0.05 0.20 0.14 0.07 0.09 13 6 -0.09 -0.07 -0.02 0.06 0.01 0.01 -0.17 -0.07 -0.03 14 1 -0.09 0.01 0.09 -0.18 0.00 -0.04 0.13 -0.03 0.03 15 1 0.00 0.10 -0.04 -0.12 -0.02 0.02 0.07 0.00 -0.04 16 1 -0.06 0.01 -0.03 0.50 0.07 0.09 0.14 0.09 0.01 17 16 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 18 8 -0.03 0.00 -0.02 0.00 -0.03 0.00 0.00 -0.01 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 -- 1477.8904 1535.4547 1645.0283 Red. masses -- 4.6874 4.9086 10.4030 Frc consts -- 6.0321 6.8184 16.5865 IR Inten -- 18.4540 35.5850 0.9435 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.12 0.04 0.00 0.23 0.02 -0.08 0.20 0.01 2 6 0.00 -0.18 -0.02 0.20 -0.08 0.03 0.26 -0.13 0.03 3 6 -0.24 0.11 -0.03 -0.23 -0.16 -0.05 -0.17 0.44 0.01 4 6 -0.06 -0.18 -0.03 0.20 0.04 0.04 -0.34 0.19 -0.04 5 6 -0.17 0.17 -0.01 -0.04 -0.22 -0.03 0.26 -0.40 0.01 6 1 -0.22 -0.47 -0.08 -0.21 -0.14 -0.05 -0.07 0.06 -0.01 7 1 -0.05 -0.14 -0.02 -0.49 -0.01 -0.08 -0.02 -0.04 -0.01 8 1 0.09 -0.15 0.00 -0.48 0.09 -0.07 0.18 0.07 0.03 9 1 0.17 -0.52 -0.02 -0.18 0.15 -0.02 -0.03 0.14 0.01 10 6 0.26 0.05 0.05 -0.17 0.19 -0.01 0.11 -0.32 -0.01 11 6 -0.07 0.01 -0.01 0.04 -0.05 0.00 -0.02 0.04 0.00 12 1 0.07 0.02 0.05 0.11 -0.05 -0.02 -0.12 0.04 0.03 13 6 0.08 0.00 0.01 0.07 0.05 0.02 0.00 -0.03 0.00 14 1 -0.12 0.00 0.00 0.09 0.02 0.03 -0.20 -0.01 -0.04 15 1 -0.03 0.04 0.00 0.07 0.03 -0.01 -0.07 0.01 0.00 16 1 0.06 0.04 -0.01 0.08 -0.06 0.04 -0.08 0.05 -0.06 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1647.5838 2647.8835 2663.4675 Red. masses -- 10.6780 1.0840 1.0861 Frc consts -- 17.0780 4.4780 4.5395 IR Inten -- 16.7023 51.2336 102.3037 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 0.33 0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.41 -0.11 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.19 0.22 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.35 0.05 0.06 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.15 -0.12 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.04 -0.15 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.16 -0.09 0.02 0.00 0.00 0.00 0.00 0.01 0.00 8 1 -0.06 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.08 -0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.26 -0.36 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.03 0.00 0.02 0.01 -0.08 0.00 0.00 0.00 12 1 -0.14 0.02 -0.01 -0.09 -0.45 0.33 0.00 0.00 0.00 13 6 -0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 0.04 -0.08 14 1 -0.08 0.00 -0.05 0.00 0.00 0.00 -0.04 -0.62 0.27 15 1 -0.06 -0.02 0.03 0.00 0.00 -0.01 0.06 0.16 0.71 16 1 -0.10 0.01 -0.02 -0.17 0.34 0.73 0.00 0.00 0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2711.5668 2732.0815 2747.7426 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5286 4.6094 4.7577 IR Inten -- 65.5825 102.8477 26.3556 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 3 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.01 6 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.38 -0.27 0.04 7 1 0.00 0.00 0.00 -0.01 -0.11 -0.01 0.02 0.35 0.04 8 1 0.00 -0.05 -0.01 0.00 0.01 0.00 0.05 0.62 0.07 9 1 0.00 0.00 0.00 0.02 0.01 0.00 -0.45 -0.22 -0.09 10 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.15 0.62 -0.51 -0.01 -0.03 0.02 0.00 0.02 -0.02 13 6 0.00 0.00 0.00 -0.01 -0.05 -0.02 0.00 0.00 0.00 14 1 0.00 0.03 -0.02 0.03 0.64 -0.33 0.00 0.04 -0.02 15 1 0.00 0.00 0.03 0.05 0.11 0.67 0.00 0.00 0.03 16 1 -0.12 0.20 0.52 0.01 -0.01 -0.02 0.00 0.01 0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 -0.01 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 -- 2752.4754 2757.7602 2767.2892 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8017 4.8692 IR Inten -- 46.0359 205.8646 130.6666 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.00 0.01 -0.02 0.00 -0.04 0.03 0.00 2 6 0.01 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 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 -0.05 -0.01 -0.01 -0.02 0.00 0.00 -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 1 -0.51 0.36 -0.05 -0.23 0.16 -0.02 0.45 -0.32 0.05 7 1 -0.03 -0.44 -0.04 0.05 0.68 0.07 -0.03 -0.44 -0.04 8 1 0.05 0.62 0.07 0.02 0.30 0.03 0.03 0.33 0.04 9 1 -0.10 -0.05 -0.02 0.53 0.25 0.11 0.54 0.26 0.11 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 0.02 -0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.04 0.02 0.00 0.05 -0.02 0.00 -0.05 0.02 15 1 0.00 -0.01 -0.03 0.00 0.01 0.04 0.00 -0.01 -0.04 16 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 839.872842448.973712931.50749 X 0.99998 -0.00115 0.00654 Y 0.00098 0.99966 0.02609 Z -0.00657 -0.02608 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10313 0.03537 0.02955 Rotational constants (GHZ): 2.14883 0.73694 0.61564 Zero-point vibrational energy 355784.8 (Joules/Mol) 85.03460 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.37 140.00 203.47 324.54 366.68 (Kelvin) 423.62 487.74 565.48 590.04 628.86 654.41 818.26 883.22 919.65 954.08 1074.78 1140.61 1191.40 1229.96 1256.72 1291.33 1358.02 1397.32 1416.38 1522.25 1539.83 1572.42 1603.67 1656.77 1662.33 1672.58 1732.93 1776.89 1787.97 1791.74 1835.55 1844.70 1876.60 1939.12 2126.35 2209.17 2366.83 2370.50 3809.71 3832.13 3901.33 3930.85 3953.38 3960.19 3967.80 3981.51 Zero-point correction= 0.135511 (Hartree/Particle) Thermal correction to Energy= 0.145011 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099713 Sum of electronic and zero-point Energies= 0.057503 Sum of electronic and thermal Energies= 0.067003 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021705 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.591 97.324 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.629 25.880 Vibration 1 0.593 1.984 5.962 Vibration 2 0.603 1.951 3.508 Vibration 3 0.615 1.912 2.785 Vibration 4 0.650 1.802 1.914 Vibration 5 0.665 1.755 1.697 Vibration 6 0.689 1.684 1.448 Vibration 7 0.719 1.598 1.217 Vibration 8 0.760 1.485 0.989 Vibration 9 0.774 1.448 0.926 Vibration 10 0.797 1.389 0.836 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.973 1.003 0.426 Q Log10(Q) Ln(Q) Total Bot 0.136520D-45 -45.864805 -105.607616 Total V=0 0.292359D+17 16.465916 37.914174 Vib (Bot) 0.181422D-59 -59.741310 -137.559449 Vib (Bot) 1 0.737992D+01 0.868052 1.998763 Vib (Bot) 2 0.211027D+01 0.324337 0.746814 Vib (Bot) 3 0.143724D+01 0.157529 0.362723 Vib (Bot) 4 0.874848D+00 -0.058067 -0.133705 Vib (Bot) 5 0.764030D+00 -0.116890 -0.269149 Vib (Bot) 6 0.647918D+00 -0.188480 -0.433991 Vib (Bot) 7 0.548090D+00 -0.261148 -0.601316 Vib (Bot) 8 0.455793D+00 -0.341233 -0.785717 Vib (Bot) 9 0.431385D+00 -0.365134 -0.840753 Vib (Bot) 10 0.396433D+00 -0.401830 -0.925247 Vib (Bot) 11 0.375545D+00 -0.425338 -0.979378 Vib (Bot) 12 0.270958D+00 -0.567098 -1.305791 Vib (Bot) 13 0.239766D+00 -0.620212 -1.428090 Vib (V=0) 0.388518D+03 2.589411 5.962340 Vib (V=0) 1 0.789684D+01 0.897453 2.066463 Vib (V=0) 2 0.266869D+01 0.426298 0.981588 Vib (V=0) 3 0.202173D+01 0.305723 0.703952 Vib (V=0) 4 0.150765D+01 0.178301 0.410552 Vib (V=0) 5 0.141309D+01 0.150171 0.345782 Vib (V=0) 6 0.131841D+01 0.120051 0.276428 Vib (V=0) 7 0.124189D+01 0.094084 0.216635 Vib (V=0) 8 0.117657D+01 0.070618 0.162603 Vib (V=0) 9 0.116037D+01 0.064598 0.148742 Vib (V=0) 10 0.113809D+01 0.056177 0.129352 Vib (V=0) 11 0.112533D+01 0.051279 0.118074 Vib (V=0) 12 0.106870D+01 0.028855 0.066442 Vib (V=0) 13 0.105452D+01 0.023053 0.053082 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879004D+06 5.943991 13.686544 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033658 -0.000047085 -0.000015739 2 6 0.000069164 -0.000002000 0.000011099 3 6 -0.000014989 0.000039877 0.000004401 4 6 0.000052382 0.000007576 0.000004809 5 6 -0.000027627 0.000054201 0.000002912 6 1 0.000004774 0.000005759 0.000004307 7 1 -0.000010198 -0.000000680 0.000004211 8 1 -0.000006281 -0.000005391 -0.000004541 9 1 0.000002468 -0.000007922 -0.000004154 10 6 -0.000025210 -0.000040712 0.000003308 11 6 0.000006802 0.000029845 -0.000009940 12 1 0.000002174 -0.000013268 0.000004279 13 6 0.000007541 -0.000019813 -0.000021375 14 1 -0.000011252 0.000004552 0.000003181 15 1 0.000005252 0.000007376 0.000005636 16 1 0.000002679 -0.000015214 -0.000002928 17 16 -0.000002554 0.000054368 0.000004939 18 8 -0.000023785 -0.000050484 0.000037791 19 8 0.000002319 -0.000000984 -0.000032197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069164 RMS 0.000023240 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 --- 0.00015 0.00157 0.00408 0.00583 0.01349 Eigenvalues --- 0.01520 0.01795 0.02102 0.03521 0.03552 Eigenvalues --- 0.04571 0.04701 0.04789 0.05120 0.05329 Eigenvalues --- 0.05603 0.06666 0.07268 0.08266 0.09172 Eigenvalues --- 0.10274 0.10773 0.11386 0.12049 0.13690 Eigenvalues --- 0.16801 0.17442 0.19239 0.21687 0.22353 Eigenvalues --- 0.23191 0.29866 0.32577 0.33885 0.39156 Eigenvalues --- 0.45052 0.47701 0.49749 0.55877 0.56699 Eigenvalues --- 0.56977 0.58981 0.61599 0.66651 0.76665 Eigenvalues --- 0.93889 0.95062 1.00818 1.04088 1.22870 Eigenvalues --- 1.23567 Angle between quadratic step and forces= 81.58 degrees. Linear search not attempted -- first point. TrRot= -0.000041 -0.000082 0.000070 0.000010 0.000009 0.000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 5.59024 -0.00003 0.00000 -0.00013 -0.00014 5.59011 Y1 -1.62544 -0.00005 0.00000 -0.00013 -0.00010 -1.62554 Z1 0.24347 -0.00002 0.00000 0.00070 0.00072 0.24419 X2 3.24850 0.00007 0.00000 -0.00004 -0.00003 3.24847 Y2 -2.72791 0.00000 0.00000 -0.00012 -0.00014 -2.72805 Z2 -0.24017 0.00001 0.00000 0.00125 0.00129 -0.23888 X3 1.05668 -0.00001 0.00000 -0.00002 -0.00004 1.05663 Y3 -1.23298 0.00004 0.00000 0.00010 0.00004 -1.23294 Z3 -0.46128 0.00000 0.00000 0.00031 0.00037 -0.46091 X4 3.62392 0.00005 0.00000 0.00036 0.00028 3.62419 Y4 2.49412 0.00001 0.00000 0.00017 0.00016 2.49427 Z4 0.30226 0.00000 0.00000 -0.00098 -0.00094 0.30132 X5 5.78151 -0.00003 0.00000 0.00013 0.00007 5.78159 Y5 0.99912 0.00005 0.00000 0.00019 0.00022 0.99934 Z5 0.51466 0.00000 0.00000 -0.00071 -0.00069 0.51397 X6 7.26862 0.00000 0.00000 -0.00008 -0.00006 7.26856 Y6 -2.80331 0.00001 0.00000 0.00005 0.00011 -2.80320 Z6 0.41400 0.00000 0.00000 0.00150 0.00150 0.41550 X7 3.11130 -0.00001 0.00000 -0.00057 -0.00052 3.11078 Y7 -4.77076 0.00000 0.00000 -0.00020 -0.00022 -4.77098 Z7 -0.44428 0.00000 0.00000 0.00237 0.00241 -0.44187 X8 3.77880 -0.00001 0.00000 0.00028 0.00016 3.77896 Y8 4.53576 -0.00001 0.00000 0.00025 0.00025 4.53601 Z8 0.52430 0.00000 0.00000 -0.00196 -0.00193 0.52238 X9 7.60674 0.00000 0.00000 0.00042 0.00035 7.60709 Y9 1.86723 -0.00001 0.00000 -0.00004 0.00003 1.86726 Z9 0.89441 0.00000 0.00000 -0.00161 -0.00161 0.89280 X10 1.25225 -0.00003 0.00000 0.00009 0.00002 1.25227 Y10 1.40056 -0.00004 0.00000 -0.00003 -0.00009 1.40047 Z10 -0.18933 0.00000 0.00000 -0.00018 -0.00012 -0.18945 X11 -0.96871 0.00001 0.00000 0.00022 0.00012 -0.96859 Y11 3.17272 0.00003 0.00000 0.00017 0.00007 3.17279 Z11 -0.32359 -0.00001 0.00000 0.00031 0.00038 -0.32320 X12 -0.62527 0.00000 0.00000 -0.00007 -0.00023 -0.62549 Y12 4.75521 -0.00001 0.00000 -0.00010 -0.00020 4.75501 Z12 -1.66018 0.00000 0.00000 0.00000 0.00008 -1.66010 X13 -1.37477 0.00001 0.00000 0.00009 0.00009 -1.37468 Y13 -2.53753 -0.00002 0.00000 0.00036 0.00025 -2.53728 Z13 -1.02607 -0.00002 0.00000 -0.00078 -0.00070 -1.02677 X14 -1.45537 -0.00001 0.00000 -0.00046 -0.00042 -1.45579 Y14 -4.40876 0.00000 0.00000 -0.00002 -0.00013 -4.40890 Z14 -0.08940 0.00000 0.00000 -0.00166 -0.00158 -0.09097 X15 -1.51413 0.00001 0.00000 0.00061 0.00060 -1.51353 Y15 -2.90791 0.00001 0.00000 0.00156 0.00145 -2.90646 Z15 -3.08523 0.00001 0.00000 -0.00099 -0.00090 -3.08613 X16 -1.40669 0.00000 0.00000 0.00103 0.00093 -1.40577 Y16 3.95009 -0.00002 0.00000 0.00013 0.00002 3.95011 Z16 1.57882 0.00000 0.00000 0.00048 0.00056 1.57939 X17 -4.16063 0.00000 0.00000 -0.00012 -0.00015 -4.16079 Y17 -0.72925 0.00005 0.00000 0.00009 -0.00008 -0.72933 Z17 -0.11211 0.00000 0.00000 -0.00030 -0.00019 -0.11231 X18 -3.22677 -0.00002 0.00000 -0.00045 -0.00054 -3.22732 Y18 2.07534 -0.00005 0.00000 0.00045 0.00030 2.07565 Z18 -1.30847 0.00004 0.00000 0.00143 0.00152 -1.30694 X19 -4.20467 0.00000 0.00000 -0.00048 -0.00049 -4.20516 Y19 -0.60104 0.00000 0.00000 -0.00177 -0.00194 -0.60298 Z19 2.65117 -0.00003 0.00000 -0.00029 -0.00018 2.65099 Item Value Threshold Converged? 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SOPHOCLES Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 17 17:00:02 2016.