Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7640. 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\cheletropic product frequency 3.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 S 1.74743 0.00011 -0.16298 O 2.66763 0.00098 0.95325 O 2.28051 -0.00075 -1.50748 C -3.15276 -0.69811 0.24363 C -1.94585 -1.40916 0.1764 C -0.74309 -0.70967 0.10602 C -1.9462 1.40892 0.17447 C -3.15293 0.69766 0.24268 H -4.09481 -1.24279 0.29597 H -1.95111 -2.49757 0.17717 H -1.95173 2.49733 0.17375 H -4.09512 1.24217 0.29428 C -0.74326 0.70963 0.10505 C 0.60028 1.34899 0.01518 H 0.81687 1.97046 0.909 C 0.60062 -1.34882 0.01702 H 0.65749 -2.06527 -0.82868 H 0.81736 -1.96901 0.91169 H 0.65698 2.0643 -0.8315 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 16 0 1.747430 0.000106 -0.162981 2 8 0 2.667633 0.000983 0.953252 3 8 0 2.280506 -0.000747 -1.507480 4 6 0 -3.152761 -0.698106 0.243634 5 6 0 -1.945854 -1.409164 0.176396 6 6 0 -0.743086 -0.709666 0.106021 7 6 0 -1.946204 1.408920 0.174471 8 6 0 -3.152934 0.697655 0.242681 9 1 0 -4.094813 -1.242786 0.295973 10 1 0 -1.951107 -2.497574 0.177166 11 1 0 -1.951728 2.497329 0.173754 12 1 0 -4.095122 1.242172 0.294276 13 6 0 -0.743262 0.709625 0.105052 14 6 0 0.600283 1.348991 0.015175 15 1 0 0.816866 1.970461 0.908999 16 6 0 0.600618 -1.348820 0.017018 17 1 0 0.657491 -2.065270 -0.828682 18 1 0 0.817355 -1.969014 0.911690 19 1 0 0.656977 2.064299 -0.831504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.446634 0.000000 3 O 1.446322 2.490998 0.000000 4 C 4.966358 5.905021 5.750922 0.000000 5 C 3.967564 4.886336 4.762478 1.402408 0.000000 6 C 2.603614 3.585502 3.499723 2.413629 1.393162 7 C 3.967564 4.886336 4.762478 2.429017 2.818085 8 C 4.966357 5.905020 5.750922 1.395761 2.429017 9 H 5.990595 6.907217 6.740905 1.089439 2.158704 10 H 4.475855 5.308282 5.194105 2.164827 1.088423 11 H 4.475856 5.308282 5.194106 3.414406 3.906498 12 H 5.990595 6.907218 6.740905 2.157612 3.415089 13 C 2.603614 3.585502 3.499723 2.794029 2.437331 14 C 1.779656 2.640275 2.638829 4.281138 3.757156 15 H 2.428454 2.702987 3.444891 4.829275 4.426194 16 C 1.779657 2.640275 2.638829 3.816102 2.552168 17 H 2.428354 3.389006 2.712416 4.187722 2.866716 18 H 2.428454 2.702988 3.444890 4.221768 2.913660 19 H 2.428354 3.389006 2.712417 4.827101 4.455955 6 7 8 9 10 6 C 0.000000 7 C 2.437332 0.000000 8 C 2.794029 1.402408 0.000000 9 H 3.399172 3.415088 2.157611 0.000000 10 H 2.158933 3.906498 3.414406 2.486782 0.000000 11 H 3.427859 1.088423 2.164826 4.312332 4.994904 12 H 3.883459 2.158705 1.089440 2.484959 4.312333 13 C 1.419291 1.393163 2.413629 3.883459 3.427859 14 C 2.459870 2.552168 3.816102 5.370296 4.618646 15 H 3.203327 2.913660 4.221768 5.901301 5.306655 16 C 1.490631 3.757156 4.281137 4.704905 2.802960 17 H 2.161700 4.455956 4.827102 4.952345 2.829028 18 H 2.161027 4.426193 4.829274 5.003590 2.912608 19 H 3.245614 2.866716 4.187721 5.898095 5.350720 11 12 13 14 15 11 H 0.000000 12 H 2.486782 0.000000 13 C 2.158934 3.399173 0.000000 14 C 2.802961 4.704906 1.490631 0.000000 15 H 2.912608 5.003590 2.161027 1.109980 0.000000 16 C 4.618647 5.370297 2.459870 2.697812 3.443838 17 H 5.350721 5.898096 3.245614 3.517463 4.396824 18 H 5.306655 5.901300 3.203326 3.443837 3.939476 19 H 2.829028 4.952345 2.161700 1.109840 1.750349 16 17 18 19 16 C 0.000000 17 H 1.109839 0.000000 18 H 1.109979 1.750348 0.000000 19 H 3.517463 4.129570 4.396824 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 16 0 1.806410 0.000000 0.017464 2 8 0 2.629592 -0.000001 -1.172126 3 8 0 2.450547 0.000001 1.312430 4 6 0 -3.110664 0.697881 0.024409 5 6 0 -1.902422 1.409042 -0.009486 6 6 0 -0.697947 0.709646 -0.040881 7 6 0 -1.902422 -1.409042 -0.009485 8 6 0 -3.110664 -0.697881 0.024409 9 1 0 -4.053819 1.242479 0.051769 10 1 0 -1.907793 2.497452 -0.009059 11 1 0 -1.907794 -2.497452 -0.009059 12 1 0 -4.053819 -1.242480 0.051769 13 6 0 -0.697947 -0.709645 -0.040881 14 6 0 0.648442 -1.348906 -0.064628 15 1 0 0.789215 -1.969738 -0.973916 16 6 0 0.648442 1.348906 -0.064629 17 1 0 0.776109 2.064785 0.773799 18 1 0 0.789214 1.969738 -0.973917 19 1 0 0.776108 -2.064785 0.773801 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5268059 0.6764035 0.6005462 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 340.9837200879 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) = -0.101545300575 A.U. after 20 cycles NFock= 19 Conv=0.22D-08 -V/T= 0.9971 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=2.38D-01 Max=3.88D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.49D-02 Max=4.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=7.58D-03 Max=6.94D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=1.77D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=5.89D-04 Max=4.66D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=1.53D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=2.84D-05 Max=3.40D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=7.04D-06 Max=7.06D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 34 RMS=1.10D-06 Max=8.07D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.45D-07 Max=1.01D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=2.00D-08 Max=1.21D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.02D-09 Max=2.25D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 81.58 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 -- -1.17795 -1.11929 -1.04473 -1.03174 -0.99806 Alpha occ. eigenvalues -- -0.91455 -0.89281 -0.79305 -0.76049 -0.72276 Alpha occ. eigenvalues -- -0.64533 -0.59837 -0.59741 -0.59364 -0.55613 Alpha occ. eigenvalues -- -0.54819 -0.53897 -0.53392 -0.52423 -0.52183 Alpha occ. eigenvalues -- -0.48034 -0.47602 -0.45924 -0.43304 -0.42816 Alpha occ. eigenvalues -- -0.42112 -0.40655 -0.37281 -0.36099 Alpha virt. eigenvalues -- -0.00753 -0.00744 0.02406 0.07694 0.09672 Alpha virt. eigenvalues -- 0.10711 0.12238 0.13345 0.13886 0.14559 Alpha virt. eigenvalues -- 0.15940 0.16286 0.16478 0.16966 0.17223 Alpha virt. eigenvalues -- 0.17730 0.18795 0.19789 0.20411 0.20670 Alpha virt. eigenvalues -- 0.20949 0.21155 0.21497 0.32217 0.32726 Alpha virt. eigenvalues -- 0.32956 0.34530 0.36200 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 3.555892 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.925009 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.922954 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137210 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169533 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.957101 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 4.169532 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.137210 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848856 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.842482 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.842482 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848856 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.957101 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.796858 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.772910 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.796858 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.773122 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772911 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.773122 Mulliken charges: 1 1 S 2.444108 2 O -0.925009 3 O -0.922954 4 C -0.137210 5 C -0.169533 6 C 0.042899 7 C -0.169532 8 C -0.137210 9 H 0.151144 10 H 0.157518 11 H 0.157518 12 H 0.151144 13 C 0.042899 14 C -0.796858 15 H 0.227090 16 C -0.796858 17 H 0.226878 18 H 0.227089 19 H 0.226878 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 2.444108 2 O -0.925009 3 O -0.922954 4 C 0.013934 5 C -0.012015 6 C 0.042899 7 C -0.012015 8 C 0.013934 13 C 0.042899 14 C -0.342891 16 C -0.342891 APT charges: 1 1 S 3.460284 2 O -1.262129 3 O -1.252425 4 C -0.187300 5 C -0.190015 6 C 0.134851 7 C -0.190014 8 C -0.187300 9 H 0.190301 10 H 0.187794 11 H 0.187794 12 H 0.190301 13 C 0.134851 14 C -1.151769 15 H 0.270576 16 C -1.151769 17 H 0.272735 18 H 0.270576 19 H 0.272735 Sum of APT charges = 0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 S 3.460284 2 O -1.262129 3 O -1.252425 4 C 0.003001 5 C -0.002221 6 C 0.134851 7 C -0.002220 8 C 0.003001 13 C 0.134851 14 C -0.608458 16 C -0.608458 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5605 Y= 0.0000 Z= -0.3725 Tot= 5.5729 N-N= 3.409837200879D+02 E-N=-6.098102451452D+02 KE=-3.445683942316D+01 Exact polarizability: 112.837 0.000 89.438 -1.906 0.000 42.459 Approx polarizability: 83.528 0.000 79.030 -1.965 0.000 32.979 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 --- -2.6649 -0.2392 -0.0118 0.1007 2.6936 6.1580 Low frequencies --- 52.5264 128.0707 230.6458 Diagonal vibrational polarizability: 48.8501348 41.0482588 104.9041167 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 -- 52.5262 128.0705 230.6458 Red. masses -- 5.0637 3.8500 3.5081 Frc consts -- 0.0082 0.0372 0.1100 IR Inten -- 7.7740 0.0358 12.2556 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.06 2 8 0.22 0.00 0.14 0.00 0.17 0.00 -0.08 0.00 0.01 3 8 -0.25 0.00 0.11 0.00 -0.19 0.00 0.08 0.00 0.02 4 6 0.01 0.00 0.17 0.00 0.00 -0.15 0.01 0.00 0.16 5 6 0.01 0.00 0.03 -0.01 0.00 -0.22 0.00 0.00 -0.16 6 6 0.00 0.00 -0.11 0.00 0.00 -0.04 0.00 0.00 -0.20 7 6 0.01 0.00 0.03 0.01 0.00 0.22 0.00 0.00 -0.16 8 6 0.01 0.00 0.17 0.00 0.00 0.15 0.01 0.00 0.16 9 1 0.01 0.00 0.28 -0.01 0.00 -0.29 0.02 0.00 0.41 10 1 0.01 0.00 0.03 -0.01 0.00 -0.39 0.00 0.00 -0.27 11 1 0.01 0.00 0.03 0.01 0.00 0.39 0.00 0.00 -0.27 12 1 0.01 0.00 0.28 0.01 0.00 0.29 0.02 0.00 0.41 13 6 0.00 0.00 -0.11 0.00 0.00 0.04 0.00 0.00 -0.20 14 6 0.00 0.00 -0.22 0.00 0.01 -0.12 0.00 0.00 0.07 15 1 0.00 0.15 -0.32 -0.07 0.14 -0.22 0.15 -0.14 0.18 16 6 0.00 0.00 -0.22 0.00 0.01 0.12 0.00 0.00 0.07 17 1 0.01 0.13 -0.34 -0.07 -0.12 0.23 -0.14 -0.12 0.20 18 1 0.00 -0.15 -0.32 0.07 0.14 0.22 0.15 0.14 0.18 19 1 0.01 -0.13 -0.34 0.07 -0.12 -0.23 -0.14 0.12 0.20 4 5 6 A A A Frequencies -- 262.3243 298.7645 300.5123 Red. masses -- 3.3424 10.2472 5.6207 Frc consts -- 0.1355 0.5389 0.2991 IR Inten -- 0.6695 13.0288 20.1824 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.13 0.00 0.02 0.00 -0.01 0.00 2 8 0.00 0.25 0.00 0.37 0.00 0.17 0.00 0.19 0.00 3 8 0.00 -0.19 0.00 0.44 0.00 -0.13 0.00 0.26 0.00 4 6 0.01 0.02 0.04 -0.23 0.00 0.01 0.06 0.15 -0.01 5 6 0.02 0.00 0.02 -0.20 -0.03 -0.01 0.16 -0.04 0.00 6 6 0.00 -0.03 -0.03 -0.16 -0.01 -0.01 0.03 -0.24 0.01 7 6 -0.02 0.00 -0.02 -0.20 0.03 -0.01 -0.16 -0.04 0.00 8 6 -0.01 0.02 -0.04 -0.23 0.00 0.01 -0.06 0.15 0.01 9 1 0.02 0.04 0.09 -0.22 0.02 0.02 0.13 0.27 -0.02 10 1 0.05 0.00 0.03 -0.21 -0.03 -0.02 0.36 -0.04 -0.01 11 1 -0.05 0.00 -0.03 -0.21 0.03 -0.02 -0.36 -0.04 0.01 12 1 -0.02 0.04 -0.09 -0.22 -0.02 0.02 -0.13 0.27 0.02 13 6 0.00 -0.03 0.03 -0.16 0.01 -0.01 -0.03 -0.24 -0.01 14 6 0.00 -0.03 0.18 -0.08 0.11 -0.03 0.05 -0.15 -0.05 15 1 0.04 -0.27 0.36 -0.10 0.19 -0.09 0.09 -0.05 -0.11 16 6 0.00 -0.03 -0.18 -0.08 -0.11 -0.03 -0.05 -0.15 0.05 17 1 0.02 0.20 -0.39 -0.09 -0.04 -0.10 -0.11 -0.19 0.11 18 1 -0.04 -0.27 -0.36 -0.10 -0.19 -0.09 -0.09 -0.05 0.11 19 1 -0.02 0.20 0.39 -0.09 0.04 -0.10 0.11 -0.19 -0.11 7 8 9 A A A Frequencies -- 325.3719 404.0624 449.8137 Red. masses -- 2.7165 2.5581 6.3592 Frc consts -- 0.1694 0.2461 0.7581 IR Inten -- 8.2529 14.1091 146.1259 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 0.12 0.00 0.00 0.01 0.00 0.26 0.00 2 8 -0.19 0.00 0.00 -0.01 0.00 0.01 0.00 -0.22 0.00 3 8 0.15 0.00 0.04 0.02 0.00 0.00 0.00 -0.23 0.00 4 6 0.01 0.00 -0.02 0.00 0.00 -0.05 0.05 0.05 0.06 5 6 0.01 0.00 0.01 0.00 0.00 0.16 0.10 -0.08 -0.03 6 6 0.01 0.00 -0.01 0.00 0.00 -0.20 0.02 -0.17 -0.04 7 6 0.01 0.00 0.01 0.00 0.00 0.16 -0.10 -0.08 0.03 8 6 0.01 0.00 -0.02 0.00 0.00 -0.05 -0.05 0.05 -0.06 9 1 0.01 0.00 -0.04 0.00 0.00 -0.11 0.11 0.14 0.17 10 1 0.01 0.00 0.03 0.01 0.00 0.57 0.22 -0.07 -0.06 11 1 0.01 0.00 0.03 0.01 0.00 0.57 -0.22 -0.07 0.06 12 1 0.01 0.00 -0.04 0.00 0.00 -0.11 -0.11 0.14 -0.17 13 6 0.01 0.00 -0.01 0.00 0.00 -0.20 -0.02 -0.17 0.04 14 6 0.00 0.00 -0.11 0.00 0.00 0.01 0.08 0.12 0.00 15 1 0.02 0.32 -0.34 0.13 -0.13 0.11 0.24 0.19 -0.02 16 6 0.00 0.00 -0.11 0.00 0.00 0.01 -0.08 0.12 0.00 17 1 0.00 0.28 -0.38 -0.12 -0.11 0.12 -0.33 0.13 0.03 18 1 0.02 -0.32 -0.34 0.13 0.13 0.11 -0.24 0.19 0.02 19 1 0.00 -0.28 -0.38 -0.12 0.11 0.12 0.33 0.13 -0.03 10 11 12 A A A Frequencies -- 455.2923 495.8208 535.0533 Red. masses -- 2.4017 12.5289 6.0750 Frc consts -- 0.2933 1.8147 1.0247 IR Inten -- 4.9885 151.4803 0.4309 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.03 0.00 0.36 0.00 0.02 0.00 -0.01 0.00 2 8 0.00 0.03 0.00 -0.13 0.00 -0.37 0.00 -0.06 0.00 3 8 0.00 0.02 0.00 -0.20 0.00 0.34 0.00 -0.05 0.00 4 6 0.00 -0.01 0.19 -0.25 0.00 0.01 -0.20 0.17 0.01 5 6 -0.01 0.01 -0.09 -0.13 -0.16 0.01 -0.18 0.10 0.00 6 6 0.00 0.02 -0.13 0.01 -0.01 -0.02 -0.22 -0.05 0.01 7 6 0.01 0.01 0.09 -0.13 0.16 0.01 0.18 0.10 0.00 8 6 0.00 -0.01 -0.19 -0.25 0.00 0.01 0.20 0.17 -0.01 9 1 0.01 -0.02 0.55 -0.19 0.09 0.01 -0.28 0.00 0.03 10 1 -0.03 0.01 -0.20 -0.14 -0.15 0.04 -0.04 0.10 -0.02 11 1 0.03 0.01 0.20 -0.14 0.15 0.04 0.04 0.10 0.02 12 1 -0.01 -0.02 -0.55 -0.19 -0.09 0.01 0.28 0.00 -0.03 13 6 0.00 0.02 0.13 0.01 0.01 -0.02 0.22 -0.05 -0.01 14 6 -0.01 -0.01 0.00 0.12 0.11 0.00 0.23 -0.11 0.00 15 1 -0.14 0.12 -0.12 0.11 0.16 -0.02 0.28 -0.13 0.01 16 6 0.01 -0.01 0.00 0.12 -0.11 0.00 -0.23 -0.11 0.00 17 1 -0.06 -0.14 0.13 0.07 -0.14 0.02 -0.27 -0.11 0.01 18 1 0.14 0.12 0.12 0.11 -0.16 -0.02 -0.28 -0.13 -0.01 19 1 0.06 -0.14 -0.13 0.07 0.14 0.02 0.27 -0.11 -0.01 13 14 15 A A A Frequencies -- 587.0109 638.2301 796.3634 Red. masses -- 6.5170 2.5601 1.3318 Frc consts -- 1.3231 0.6144 0.4976 IR Inten -- 22.9594 0.0014 40.5837 Atom AN X Y Z X Y Z X Y Z 1 16 0.10 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.01 2 8 0.00 0.00 -0.10 0.00 -0.01 0.00 0.00 0.00 -0.01 3 8 -0.03 0.00 0.09 0.00 0.01 0.00 0.02 0.00 0.03 4 6 0.20 0.02 -0.01 0.01 0.00 0.08 0.01 0.00 0.06 5 6 0.00 0.31 0.00 0.00 0.00 -0.10 -0.01 0.01 0.05 6 6 -0.18 0.00 0.00 0.01 0.00 0.23 0.00 0.00 -0.02 7 6 0.00 -0.31 0.00 0.00 0.00 0.10 -0.01 -0.01 0.05 8 6 0.20 -0.02 -0.01 -0.01 0.00 -0.08 0.01 0.00 0.06 9 1 0.08 -0.17 0.00 0.01 0.00 0.23 -0.02 -0.01 -0.54 10 1 0.01 0.29 0.02 -0.01 0.00 -0.41 -0.02 0.01 -0.38 11 1 0.01 -0.29 0.02 0.01 0.00 0.41 -0.02 -0.01 -0.38 12 1 0.08 0.17 0.00 -0.01 0.00 -0.23 -0.02 0.01 -0.54 13 6 -0.18 0.00 0.00 -0.01 0.00 -0.23 0.00 0.00 -0.02 14 6 -0.11 0.20 0.01 -0.01 0.00 -0.06 -0.03 -0.07 -0.04 15 1 -0.16 0.21 -0.01 0.18 -0.23 0.14 0.01 -0.16 0.05 16 6 -0.11 -0.20 0.01 0.01 0.00 0.06 -0.03 0.07 -0.04 17 1 -0.17 -0.21 0.03 0.18 0.21 -0.16 -0.12 -0.02 0.05 18 1 -0.16 -0.21 -0.01 -0.18 -0.23 -0.14 0.01 0.16 0.05 19 1 -0.17 0.21 0.03 -0.18 0.21 0.16 -0.12 0.02 0.05 16 17 18 A A A Frequencies -- 798.1226 824.5755 849.2626 Red. masses -- 3.1759 5.8478 6.1763 Frc consts -- 1.1920 2.3426 2.6246 IR Inten -- 41.7653 11.5338 195.0897 Atom AN X Y Z X Y Z X Y Z 1 16 -0.09 0.00 0.00 0.00 0.04 0.00 0.00 0.24 0.00 2 8 -0.04 0.00 0.06 0.00 -0.02 0.00 0.00 -0.03 0.00 3 8 -0.02 0.00 -0.05 0.00 -0.02 0.00 0.00 -0.02 0.00 4 6 -0.02 -0.01 0.04 0.28 -0.17 -0.01 -0.08 0.01 0.00 5 6 0.02 -0.04 0.03 0.05 0.24 0.00 -0.05 0.01 -0.01 6 6 0.01 -0.01 -0.01 -0.09 0.05 -0.01 0.00 0.02 -0.02 7 6 0.02 0.04 0.03 -0.05 0.24 0.00 0.05 0.01 0.01 8 6 -0.02 0.01 0.04 -0.28 -0.17 0.01 0.08 0.01 0.00 9 1 0.00 0.05 -0.35 0.30 -0.08 0.00 -0.13 -0.09 0.03 10 1 0.02 -0.04 -0.24 -0.15 0.22 0.03 -0.09 0.01 0.07 11 1 0.02 0.04 -0.24 0.15 0.22 -0.03 0.09 0.01 -0.07 12 1 0.00 -0.05 -0.35 -0.30 -0.08 0.00 0.13 -0.09 -0.03 13 6 0.01 0.01 -0.01 0.09 0.05 0.01 0.00 0.02 0.02 14 6 0.11 0.25 -0.01 0.13 -0.14 -0.01 -0.23 -0.29 -0.04 15 1 0.24 0.18 0.04 0.20 -0.14 0.02 -0.28 -0.33 0.04 16 6 0.11 -0.25 -0.01 -0.13 -0.14 0.01 0.23 -0.29 0.04 17 1 0.17 -0.32 0.07 -0.20 -0.12 0.02 0.21 -0.20 0.01 18 1 0.24 -0.18 0.04 -0.20 -0.14 -0.02 0.28 -0.33 -0.04 19 1 0.17 0.32 0.07 0.20 -0.12 -0.02 -0.21 -0.20 -0.01 19 20 21 A A A Frequencies -- 874.8842 884.9887 900.3884 Red. masses -- 1.4962 2.9432 1.8412 Frc consts -- 0.6747 1.3581 0.8795 IR Inten -- 3.7665 11.7786 61.4172 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.01 0.00 0.00 0.00 0.00 0.06 0.00 -0.05 3 8 0.00 -0.01 0.00 0.00 0.00 0.01 -0.06 0.00 -0.07 4 6 0.00 0.00 0.03 0.06 0.00 0.00 0.00 0.00 0.05 5 6 0.00 0.00 0.06 0.08 -0.17 0.00 0.00 0.00 -0.02 6 6 0.00 0.00 0.06 0.03 -0.11 0.00 0.00 0.00 -0.05 7 6 0.00 0.00 -0.06 0.08 0.17 0.00 0.00 0.00 -0.02 8 6 0.00 0.00 -0.03 0.06 0.00 0.00 0.00 0.00 0.05 9 1 -0.01 -0.01 -0.18 0.13 0.10 0.01 0.00 0.00 -0.29 10 1 -0.02 0.00 -0.42 0.26 -0.16 -0.01 0.01 0.00 0.07 11 1 0.02 0.00 0.42 0.26 0.16 -0.01 0.01 0.00 0.07 12 1 0.01 -0.01 0.18 0.13 -0.10 0.01 0.00 0.00 -0.29 13 6 0.00 0.00 -0.06 0.03 0.11 0.00 0.00 0.00 -0.05 14 6 -0.01 -0.02 0.12 -0.17 0.08 0.00 0.00 0.00 0.15 15 1 0.06 0.32 -0.14 -0.37 0.07 -0.03 0.06 0.40 -0.16 16 6 0.01 -0.02 -0.12 -0.17 -0.08 0.00 0.00 0.00 0.15 17 1 0.07 -0.32 0.18 -0.37 -0.09 0.04 -0.06 0.37 -0.20 18 1 -0.06 0.32 0.14 -0.37 -0.07 -0.03 0.06 -0.40 -0.16 19 1 -0.07 -0.32 -0.18 -0.37 0.09 0.04 -0.06 -0.37 -0.20 22 23 24 A A A Frequencies -- 913.2208 956.4645 983.6456 Red. masses -- 1.4437 1.4837 1.6449 Frc consts -- 0.7094 0.7997 0.9377 IR Inten -- 0.4753 1.9369 0.0020 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 8 0.00 0.01 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 3 8 0.00 -0.01 0.00 0.02 0.00 0.03 0.00 0.00 0.00 4 6 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 -0.15 5 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.00 0.00 0.08 6 6 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 -0.01 7 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.00 0.00 -0.08 8 6 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 0.15 9 1 0.01 0.00 0.32 -0.01 0.00 -0.36 0.02 0.00 0.60 10 1 0.01 0.00 0.47 0.01 0.00 0.52 -0.01 0.00 -0.32 11 1 -0.01 0.00 -0.47 0.01 0.00 0.52 0.01 0.00 0.32 12 1 -0.01 0.00 -0.32 -0.01 0.00 -0.36 -0.02 0.00 -0.60 13 6 0.00 0.00 -0.07 0.00 0.00 0.03 0.00 0.00 0.01 14 6 0.00 -0.01 0.07 0.00 0.00 -0.03 0.00 0.00 0.00 15 1 0.16 0.22 -0.08 -0.17 -0.10 0.02 -0.07 -0.02 0.00 16 6 0.00 -0.01 -0.07 0.00 0.00 -0.03 0.00 0.00 0.00 17 1 0.16 -0.21 0.10 0.16 -0.09 0.03 -0.06 0.02 0.00 18 1 -0.16 0.22 0.08 -0.17 0.10 0.02 0.07 -0.02 0.00 19 1 -0.16 -0.21 -0.10 0.16 0.09 0.03 0.06 0.02 0.00 25 26 27 A A A Frequencies -- 1028.2420 1035.8859 1052.0107 Red. masses -- 12.2535 1.2412 1.1918 Frc consts -- 7.6331 0.7847 0.7771 IR Inten -- 430.5828 101.0347 0.0038 Atom AN X Y Z X Y Z X Y Z 1 16 0.30 0.00 0.03 -0.02 0.00 0.02 0.00 0.00 0.00 2 8 -0.31 0.00 0.41 0.04 0.00 -0.05 0.00 0.00 0.00 3 8 -0.25 0.00 -0.46 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.01 0.05 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 6 -0.07 0.04 -0.02 0.00 0.00 -0.03 0.00 0.00 0.02 6 6 0.03 -0.04 0.03 0.00 0.00 0.06 0.00 0.00 -0.08 7 6 -0.07 -0.04 -0.02 0.00 0.00 -0.03 0.00 0.00 -0.02 8 6 0.01 -0.05 0.00 0.00 0.00 0.01 0.00 0.00 0.00 9 1 -0.09 -0.12 -0.01 0.00 0.00 -0.02 0.00 0.01 0.00 10 1 0.03 0.03 0.09 0.01 0.00 0.16 0.00 0.00 -0.08 11 1 0.03 -0.03 0.09 0.01 0.00 0.16 0.00 0.00 0.08 12 1 -0.09 0.12 -0.01 0.00 0.00 -0.02 0.00 0.01 0.00 13 6 0.03 0.04 0.03 0.00 0.00 0.06 0.00 0.00 0.08 14 6 0.02 -0.02 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 15 1 0.13 0.04 0.00 0.49 -0.01 0.06 0.50 0.01 0.05 16 6 0.02 0.02 -0.03 0.00 0.00 -0.04 0.00 0.00 0.04 17 1 -0.32 -0.08 0.08 -0.47 0.00 0.04 0.49 -0.02 -0.03 18 1 0.13 -0.04 0.00 0.49 0.01 0.06 -0.50 0.01 -0.05 19 1 -0.32 0.08 0.08 -0.47 0.00 0.04 -0.49 -0.02 0.03 28 29 30 A A A Frequencies -- 1076.3477 1136.8603 1146.4054 Red. masses -- 3.4331 1.4864 1.5252 Frc consts -- 2.3434 1.1319 1.1810 IR Inten -- 76.3946 16.4596 7.7916 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 0.00 0.01 0.01 0.00 0.00 0.00 0.01 0.00 2 8 -0.02 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.06 -0.17 0.00 -0.10 0.05 0.00 0.01 0.03 0.00 5 6 0.18 -0.01 -0.01 0.06 0.07 0.00 -0.01 -0.10 0.00 6 6 -0.06 0.18 0.01 -0.02 0.01 0.00 0.02 0.09 0.00 7 6 0.18 0.01 -0.01 0.06 -0.07 0.00 0.01 -0.10 0.00 8 6 -0.06 0.17 0.00 -0.10 -0.05 0.00 -0.01 0.03 0.00 9 1 0.23 0.31 -0.01 0.11 0.40 0.00 0.27 0.48 -0.01 10 1 -0.49 -0.02 0.02 0.55 0.07 -0.01 -0.37 -0.09 0.01 11 1 -0.49 0.02 0.02 0.55 -0.07 -0.01 0.37 -0.09 -0.01 12 1 0.23 -0.31 -0.01 0.11 -0.40 0.00 -0.27 0.48 0.01 13 6 -0.06 -0.18 0.01 -0.02 -0.01 0.00 -0.02 0.09 0.00 14 6 -0.07 0.01 -0.01 0.00 -0.01 0.00 0.05 -0.04 0.00 15 1 0.03 0.02 0.00 0.03 0.01 -0.01 0.07 -0.08 0.04 16 6 -0.07 -0.01 -0.01 0.00 0.01 0.00 -0.05 -0.04 0.00 17 1 -0.04 -0.04 0.02 0.03 -0.01 0.01 -0.09 -0.08 0.06 18 1 0.03 -0.02 0.00 0.03 -0.01 -0.01 -0.07 -0.08 -0.04 19 1 -0.04 0.04 0.02 0.03 0.01 0.01 0.09 -0.08 -0.06 31 32 33 A A A Frequencies -- 1185.2489 1204.2898 1209.1812 Red. masses -- 6.3050 1.1323 1.1645 Frc consts -- 5.2186 0.9675 1.0031 IR Inten -- 624.0605 128.0111 31.2045 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 0.30 0.00 0.01 0.00 0.00 0.00 -0.01 2 8 0.15 0.00 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.12 0.00 -0.26 0.00 0.00 0.00 0.01 0.00 0.01 4 6 0.01 0.00 0.00 0.01 -0.01 0.00 0.01 -0.02 0.00 5 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 6 6 0.00 0.00 0.00 -0.02 0.01 0.00 -0.01 0.01 0.00 7 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 8 6 0.01 0.00 0.00 -0.01 -0.01 0.00 0.01 0.02 0.00 9 1 -0.01 -0.04 0.01 0.02 0.02 0.00 -0.07 -0.15 0.00 10 1 0.03 -0.01 0.01 0.24 -0.01 0.00 0.11 -0.01 0.00 11 1 0.03 0.01 0.01 -0.24 -0.01 0.00 0.11 0.01 0.00 12 1 -0.01 0.04 0.01 -0.02 0.02 0.00 -0.07 0.15 0.00 13 6 0.00 0.00 0.00 0.02 0.01 0.00 -0.01 -0.01 0.00 14 6 -0.01 0.00 -0.07 0.04 0.06 0.00 -0.05 -0.06 0.00 15 1 -0.27 -0.25 0.08 -0.19 -0.35 0.24 0.20 0.36 -0.25 16 6 -0.01 0.00 -0.07 -0.04 0.06 0.00 -0.05 0.06 0.00 17 1 0.38 -0.26 0.11 0.18 -0.33 0.28 0.18 -0.33 0.28 18 1 -0.27 0.25 0.08 0.19 -0.35 -0.24 0.20 -0.36 -0.25 19 1 0.38 0.26 0.11 -0.18 -0.33 -0.28 0.18 0.33 0.28 34 35 36 A A A Frequencies -- 1219.2843 1232.5620 1246.5048 Red. masses -- 1.1960 1.2304 1.3701 Frc consts -- 1.0476 1.1013 1.2543 IR Inten -- 57.2662 116.6637 296.6865 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 0.01 2 8 0.00 -0.01 0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 -0.01 0.00 0.02 0.05 0.00 -0.06 -0.02 0.00 5 6 -0.03 0.00 0.00 -0.05 0.02 0.00 0.05 0.04 0.00 6 6 -0.07 -0.03 0.00 0.02 -0.03 0.00 0.03 0.03 0.00 7 6 0.03 0.00 0.00 -0.05 -0.02 0.00 0.05 -0.04 0.00 8 6 -0.02 -0.01 0.00 0.02 -0.05 0.00 -0.06 0.02 0.00 9 1 0.15 0.22 0.00 0.25 0.44 -0.01 -0.20 -0.26 0.01 10 1 0.05 0.00 0.00 -0.31 0.02 0.01 0.05 0.04 0.00 11 1 -0.05 0.00 0.00 -0.31 -0.02 0.01 0.05 -0.04 0.00 12 1 -0.15 0.22 0.00 0.25 -0.44 -0.01 -0.20 0.26 0.01 13 6 0.07 -0.03 0.00 0.02 0.03 0.00 0.03 -0.03 0.00 14 6 0.04 0.00 0.00 0.04 -0.03 0.00 0.08 0.00 0.00 15 1 -0.39 0.16 -0.18 -0.14 0.16 -0.16 -0.39 0.09 -0.14 16 6 -0.04 0.00 0.00 0.04 0.03 0.00 0.08 0.00 0.00 17 1 0.40 0.14 -0.19 -0.13 -0.15 0.17 -0.40 -0.08 0.15 18 1 0.39 0.16 0.18 -0.14 -0.16 -0.16 -0.39 -0.09 -0.14 19 1 -0.40 0.14 0.19 -0.13 0.15 0.17 -0.40 0.08 0.15 37 38 39 A A A Frequencies -- 1255.9766 1288.5420 1374.2893 Red. masses -- 1.9390 1.5751 3.9709 Frc consts -- 1.8022 1.5408 4.4187 IR Inten -- 52.2250 0.2414 57.7812 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 3 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 4 6 -0.01 -0.01 0.00 0.01 0.05 0.00 -0.11 0.17 0.00 5 6 0.02 -0.05 0.00 0.07 -0.01 0.00 0.09 0.10 0.00 6 6 0.06 0.14 0.00 0.07 0.00 0.00 0.22 -0.01 0.00 7 6 -0.02 -0.05 0.00 -0.07 -0.01 0.00 0.09 -0.10 0.00 8 6 0.01 -0.01 0.00 -0.01 0.05 0.00 -0.11 -0.17 0.00 9 1 -0.06 -0.11 0.00 -0.24 -0.38 0.01 -0.25 -0.10 0.01 10 1 0.62 -0.04 -0.02 -0.42 -0.01 0.01 -0.48 0.09 0.01 11 1 -0.62 -0.04 0.02 0.42 -0.01 -0.01 -0.48 -0.09 0.01 12 1 0.06 -0.11 0.00 0.24 -0.38 -0.01 -0.25 0.10 0.01 13 6 -0.06 0.14 0.00 -0.07 0.00 0.00 0.22 0.01 0.00 14 6 0.09 -0.08 0.00 0.11 -0.02 0.00 -0.16 0.05 0.00 15 1 0.02 0.12 -0.13 -0.21 -0.03 -0.03 0.14 0.04 0.04 16 6 -0.09 -0.08 0.00 -0.11 -0.02 0.00 -0.16 -0.05 0.00 17 1 -0.03 0.10 -0.13 0.23 -0.04 -0.02 0.15 -0.04 -0.04 18 1 -0.02 0.12 0.13 0.21 -0.03 0.03 0.14 -0.04 0.04 19 1 0.03 0.10 0.13 -0.23 -0.04 0.02 0.15 0.04 -0.04 40 41 42 A A A Frequencies -- 1498.3193 1518.8992 1642.0915 Red. masses -- 5.1497 5.5890 10.3447 Frc consts -- 6.8115 7.5970 16.4347 IR Inten -- 6.1956 77.9507 0.7652 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.25 0.17 -0.01 0.06 -0.07 0.00 0.11 0.45 0.00 5 6 -0.07 -0.19 0.00 -0.23 0.01 0.01 0.08 -0.21 0.00 6 6 -0.21 0.07 0.00 0.22 0.29 0.00 -0.21 0.34 0.01 7 6 0.07 -0.19 0.00 -0.23 -0.01 0.01 0.08 0.21 0.00 8 6 -0.25 0.17 0.01 0.06 0.07 0.00 0.11 -0.45 0.00 9 1 -0.17 -0.50 0.00 0.16 0.14 0.00 -0.15 -0.11 0.00 10 1 0.01 -0.16 0.00 0.46 0.03 -0.01 -0.08 -0.12 0.00 11 1 -0.01 -0.16 0.00 0.46 -0.03 -0.01 -0.08 0.12 0.00 12 1 0.17 -0.50 0.00 0.16 -0.14 0.00 -0.15 0.11 0.00 13 6 0.21 0.07 0.00 0.22 -0.29 0.00 -0.21 -0.34 0.01 14 6 -0.08 0.01 0.00 -0.08 0.07 0.00 0.05 0.00 0.00 15 1 0.05 0.03 -0.01 -0.12 0.02 -0.02 -0.09 -0.02 -0.02 16 6 0.08 0.01 0.00 -0.08 -0.07 0.00 0.05 0.00 0.00 17 1 -0.06 0.02 -0.01 -0.13 -0.02 0.02 -0.10 0.02 0.02 18 1 -0.05 0.03 0.01 -0.12 -0.02 -0.02 -0.09 0.02 -0.02 19 1 0.06 0.02 0.01 -0.13 0.02 0.02 -0.10 -0.02 0.02 43 44 45 A A A Frequencies -- 1660.0576 2657.8853 2659.2122 Red. masses -- 11.3490 1.0841 1.0854 Frc consts -- 18.4270 4.5121 4.5220 IR Inten -- 2.6501 0.5597 325.0419 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.21 0.09 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.49 0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.39 -0.14 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.49 0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.21 0.09 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.39 -0.14 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.05 -0.01 0.00 0.00 0.00 -0.06 0.00 0.00 0.06 15 1 -0.02 -0.02 0.03 -0.07 0.30 0.40 0.07 -0.30 -0.39 16 6 -0.05 -0.01 0.00 0.00 0.00 0.06 0.00 0.00 0.06 17 1 0.04 -0.02 0.03 -0.06 -0.34 -0.35 -0.06 -0.34 -0.36 18 1 0.02 -0.02 -0.03 0.07 0.30 -0.39 0.07 0.30 -0.40 19 1 -0.04 -0.02 -0.03 0.06 -0.34 0.36 -0.06 0.34 -0.36 46 47 48 A A A Frequencies -- 2740.1057 2745.4730 2747.1458 Red. masses -- 1.0499 1.0531 1.0691 Frc consts -- 4.6443 4.6771 4.7536 IR Inten -- 265.3717 25.1149 4.2343 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 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 -0.04 0.03 0.00 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 6 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.03 0.00 9 1 0.06 -0.03 0.00 0.01 -0.01 0.00 0.55 -0.32 -0.02 10 1 0.00 0.13 0.00 0.00 -0.18 0.00 0.00 0.28 0.00 11 1 0.00 0.13 0.00 0.00 0.18 0.00 0.00 0.28 0.00 12 1 -0.06 -0.03 0.00 0.02 0.01 0.00 -0.55 -0.32 0.02 13 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.04 0.00 -0.01 0.04 0.00 0.00 -0.01 0.00 15 1 0.06 -0.27 -0.40 0.06 -0.26 -0.39 -0.01 0.04 0.07 16 6 0.01 0.04 0.00 -0.01 -0.04 0.00 0.00 -0.01 0.00 17 1 -0.06 -0.31 -0.37 0.06 0.31 0.37 0.01 0.05 0.06 18 1 -0.06 -0.27 0.40 0.06 0.26 -0.39 0.01 0.04 -0.07 19 1 0.06 -0.31 0.37 0.06 -0.31 0.37 -0.01 0.05 -0.06 49 50 51 A A A Frequencies -- 2753.7983 2758.2876 2767.5211 Red. masses -- 1.0700 1.0722 1.0783 Frc consts -- 4.7810 4.8064 4.8659 IR Inten -- 89.2070 331.1494 81.1004 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.04 -0.01 0.00 0.02 -0.01 0.00 0.03 -0.02 0.00 5 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 8 6 0.04 0.01 0.00 -0.02 -0.01 0.00 0.03 0.02 0.00 9 1 -0.45 0.26 0.01 -0.25 0.14 0.01 -0.41 0.24 0.01 10 1 0.00 -0.46 0.00 0.00 0.64 0.00 0.00 0.50 0.00 11 1 0.00 0.46 0.00 0.00 0.64 0.00 0.00 -0.50 0.00 12 1 -0.45 -0.26 0.01 0.25 0.14 -0.01 -0.41 -0.24 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 15 1 -0.01 0.04 0.06 -0.01 0.04 0.05 0.01 -0.06 -0.09 16 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 17 1 -0.01 -0.05 -0.06 0.01 0.04 0.05 0.01 0.07 0.08 18 1 -0.01 -0.04 0.06 0.01 0.04 -0.05 0.01 0.06 -0.09 19 1 -0.01 0.05 -0.06 -0.01 0.04 -0.05 0.01 -0.07 0.08 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 714.238172668.142873005.16640 X 1.00000 0.00000 -0.00109 Y 0.00000 1.00000 0.00000 Z 0.00109 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12127 0.03246 0.02882 Rotational constants (GHZ): 2.52681 0.67640 0.60055 Zero-point vibrational energy 357598.8 (Joules/Mol) 85.46815 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 75.57 184.26 331.85 377.43 429.85 (Kelvin) 432.37 468.14 581.36 647.18 655.06 713.37 769.82 844.58 918.27 1145.79 1148.32 1186.38 1221.90 1258.76 1273.30 1295.46 1313.92 1376.14 1415.24 1479.41 1490.41 1513.61 1548.62 1635.69 1649.42 1705.31 1732.70 1739.74 1754.28 1773.38 1793.44 1807.07 1853.92 1977.29 2155.74 2185.35 2362.60 2388.45 3824.10 3826.01 3942.40 3950.12 3952.53 3962.10 3968.56 3981.84 Zero-point correction= 0.136202 (Hartree/Particle) Thermal correction to Energy= 0.145231 Thermal correction to Enthalpy= 0.146175 Thermal correction to Gibbs Free Energy= 0.101662 Sum of electronic and zero-point Energies= 0.034657 Sum of electronic and thermal Energies= 0.043686 Sum of electronic and thermal Enthalpies= 0.044630 Sum of electronic and thermal Free Energies= 0.000117 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.134 35.995 93.686 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.128 Vibrational 89.356 30.033 22.293 Vibration 1 0.596 1.977 4.720 Vibration 2 0.611 1.925 2.975 Vibration 3 0.652 1.794 1.874 Vibration 4 0.670 1.742 1.646 Vibration 5 0.692 1.676 1.424 Vibration 6 0.693 1.673 1.414 Vibration 7 0.709 1.625 1.283 Vibration 8 0.769 1.461 0.948 Vibration 9 0.809 1.361 0.796 Vibration 10 0.814 1.349 0.780 Vibration 11 0.851 1.259 0.669 Vibration 12 0.890 1.172 0.576 Vibration 13 0.944 1.059 0.473 Q Log10(Q) Ln(Q) Total Bot 0.173268D-46 -46.761282 -107.671832 Total V=0 0.771319D+16 15.887234 36.581709 Vib (Bot) 0.236264D-60 -60.626603 -139.597913 Vib (Bot) 1 0.393463D+01 0.594904 1.369817 Vib (Bot) 2 0.159259D+01 0.202103 0.465359 Vib (Bot) 3 0.853702D+00 -0.068694 -0.158173 Vib (Bot) 4 0.739577D+00 -0.131017 -0.301677 Vib (Bot) 5 0.636986D+00 -0.195870 -0.451008 Vib (Bot) 6 0.632659D+00 -0.198830 -0.457823 Vib (Bot) 7 0.575880D+00 -0.239668 -0.551855 Vib (Bot) 8 0.439795D+00 -0.356749 -0.821446 Vib (Bot) 9 0.381298D+00 -0.418735 -0.964173 Vib (Bot) 10 0.375031D+00 -0.425933 -0.980747 Vib (Bot) 11 0.332704D+00 -0.477941 -1.100501 Vib (Bot) 12 0.297494D+00 -0.526522 -1.212362 Vib (Bot) 13 0.257765D+00 -0.588776 -1.355707 Vib (V=0) 0.105175D+03 2.021913 4.655627 Vib (V=0) 1 0.446627D+01 0.649945 1.496555 Vib (V=0) 2 0.216923D+01 0.336306 0.774372 Vib (V=0) 3 0.148935D+01 0.172996 0.398338 Vib (V=0) 4 0.139273D+01 0.143868 0.331269 Vib (V=0) 5 0.130978D+01 0.117200 0.269863 Vib (V=0) 6 0.130639D+01 0.116071 0.267264 Vib (V=0) 7 0.126265D+01 0.101284 0.233214 Vib (V=0) 8 0.116590D+01 0.066661 0.153492 Vib (V=0) 9 0.112880D+01 0.052617 0.121154 Vib (V=0) 10 0.112502D+01 0.051160 0.117799 Vib (V=0) 11 0.110058D+01 0.041620 0.095834 Vib (V=0) 12 0.108181D+01 0.034151 0.078635 Vib (V=0) 13 0.106253D+01 0.026342 0.060655 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.856657D+06 5.932807 13.660792 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000050709 -0.000000212 -0.000025304 2 8 -0.000253696 0.000000042 0.000101597 3 8 0.000230778 0.000000186 0.000164280 4 6 0.000016852 -0.000008695 0.000128235 5 6 -0.000005628 0.000018006 0.000021415 6 6 -0.000020074 -0.000011706 -0.000078687 7 6 -0.000005165 -0.000017853 0.000021534 8 6 0.000016244 0.000008790 0.000128111 9 1 0.000011770 0.000003197 0.000017453 10 1 -0.000000465 0.000001912 0.000001921 11 1 -0.000000364 -0.000002070 0.000001923 12 1 0.000012044 -0.000003279 0.000017457 13 6 -0.000020448 0.000011905 -0.000078867 14 6 -0.000006956 0.000009923 -0.000167061 15 1 -0.000006130 -0.000006393 -0.000042751 16 6 -0.000006843 -0.000009831 -0.000166986 17 1 -0.000003287 0.000027268 -0.000001002 18 1 -0.000006077 0.000006247 -0.000042564 19 1 -0.000003265 -0.000027436 -0.000000703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253696 RMS 0.000068718 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 --- 0.00061 0.00211 0.00595 0.01473 0.01489 Eigenvalues --- 0.01759 0.01890 0.02398 0.03487 0.03523 Eigenvalues --- 0.04225 0.04403 0.04688 0.04993 0.05100 Eigenvalues --- 0.05338 0.05545 0.06633 0.06817 0.09708 Eigenvalues --- 0.09851 0.10334 0.10360 0.13365 0.14750 Eigenvalues --- 0.15421 0.19467 0.19632 0.21533 0.22220 Eigenvalues --- 0.27345 0.29437 0.32272 0.36116 0.42910 Eigenvalues --- 0.47691 0.52384 0.54201 0.56083 0.56419 Eigenvalues --- 0.57505 0.62168 0.63799 0.76716 0.86387 Eigenvalues --- 0.95865 1.01750 1.04325 1.20140 1.23327 Eigenvalues --- 1.25296 Quadratic step=5.570D-01 exceeds max=3.000D-01 adjusted using Lamda=-5.245D-04. Angle between NR and scaled steps= 1.46 degrees. Angle between quadratic step and forces= 46.68 degrees. Linear search not attempted -- first point. TrRot= 0.001821 0.000009 0.012676 0.000126 -0.004098 -0.000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 3.30216 0.00005 0.00000 0.00446 0.00743 3.30960 Y1 0.00020 0.00000 0.00000 0.00001 0.00003 0.00023 Z1 -0.30799 -0.00003 0.00000 0.01856 0.04479 -0.26320 X2 5.04110 -0.00025 0.00000 -0.07386 -0.07980 4.96129 Y2 0.00186 0.00000 0.00000 0.00005 0.00007 0.00193 Z2 1.80139 0.00010 0.00000 0.08289 0.11591 1.91729 X3 4.30953 0.00023 0.00000 0.09879 0.11202 4.42155 Y3 -0.00141 0.00000 0.00000 0.00005 0.00007 -0.00134 Z3 -2.84872 0.00016 0.00000 0.05596 0.08672 -2.76200 X4 -5.95785 0.00002 0.00000 0.00096 0.00077 -5.95709 Y4 -1.31923 -0.00001 0.00000 0.00000 -0.00001 -1.31924 Z4 0.46040 0.00013 0.00000 0.04244 0.03070 0.49110 X5 -3.67713 -0.00001 0.00000 -0.00126 -0.00079 -3.67792 Y5 -2.66293 0.00002 0.00000 0.00013 0.00013 -2.66281 Z5 0.33334 0.00002 0.00000 0.00400 0.00160 0.33494 X6 -1.40423 -0.00002 0.00000 -0.00323 -0.00208 -1.40631 Y6 -1.34107 -0.00001 0.00000 0.00008 0.00008 -1.34099 Z6 0.20035 -0.00008 0.00000 -0.03198 -0.02507 0.17528 X7 -3.67779 -0.00001 0.00000 -0.00126 -0.00079 -3.67858 Y7 2.66247 -0.00002 0.00000 -0.00012 -0.00012 2.66235 Z7 0.32970 0.00002 0.00000 0.00400 0.00160 0.33130 X8 -5.95818 0.00002 0.00000 0.00095 0.00077 -5.95741 Y8 1.31838 0.00001 0.00000 0.00006 0.00005 1.31843 Z8 0.45860 0.00013 0.00000 0.04243 0.03069 0.48930 X9 -7.73808 0.00001 0.00000 0.00265 0.00196 -7.73612 Y9 -2.34853 0.00000 0.00000 0.00002 0.00001 -2.34852 Z9 0.55931 0.00002 0.00000 0.07237 0.05335 0.61265 X10 -3.68706 0.00000 0.00000 -0.00113 -0.00065 -3.68771 Y10 -4.71973 0.00000 0.00000 0.00012 0.00012 -4.71961 Z10 0.33480 0.00000 0.00000 0.00451 0.00207 0.33686 X11 -3.68823 0.00000 0.00000 -0.00113 -0.00065 -3.68888 Y11 4.71927 0.00000 0.00000 -0.00012 -0.00012 4.71915 Z11 0.32835 0.00000 0.00000 0.00451 0.00207 0.33042 X12 -7.73866 0.00001 0.00000 0.00265 0.00196 -7.73670 Y12 2.34736 0.00000 0.00000 0.00008 0.00006 2.34743 Z12 0.55610 0.00002 0.00000 0.07237 0.05334 0.60945 X13 -1.40456 -0.00002 0.00000 -0.00323 -0.00208 -1.40664 Y13 1.34100 0.00001 0.00000 -0.00012 -0.00012 1.34088 Z13 0.19852 -0.00008 0.00000 -0.03198 -0.02507 0.17345 X14 1.13437 -0.00001 0.00000 -0.00574 -0.00382 1.13055 Y14 2.54922 0.00001 0.00000 0.00108 0.00109 2.55032 Z14 0.02868 -0.00017 0.00000 -0.05825 -0.04094 -0.01227 X15 1.54365 -0.00001 0.00000 -0.01359 -0.01847 1.52518 Y15 3.72363 -0.00001 0.00000 0.04739 0.04741 3.77104 Z15 1.71776 -0.00004 0.00000 -0.08827 -0.06934 1.64842 X16 1.13500 -0.00001 0.00000 -0.00574 -0.00382 1.13119 Y16 -2.54890 -0.00001 0.00000 -0.00116 -0.00115 -2.55005 Z16 0.03216 -0.00017 0.00000 -0.05824 -0.04094 -0.00878 X17 1.24248 0.00000 0.00000 -0.00538 0.00324 1.24572 Y17 -3.90279 0.00003 0.00000 0.04111 0.04112 -3.86167 Z17 -1.56598 0.00000 0.00000 -0.09388 -0.07612 -1.64211 X18 1.54458 -0.00001 0.00000 -0.01358 -0.01846 1.52612 Y18 -3.72090 0.00001 0.00000 -0.04752 -0.04751 -3.76840 Z18 1.72284 -0.00004 0.00000 -0.08821 -0.06927 1.65357 X19 1.24151 0.00000 0.00000 -0.00537 0.00326 1.24476 Y19 3.90096 -0.00003 0.00000 -0.04124 -0.04122 3.85973 Z19 -1.57131 0.00000 0.00000 -0.09382 -0.07607 -1.64738 Item Value Threshold Converged? 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STEPHEN Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 17 17:24:36 2016.