Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4892. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 28-Nov-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 3\Thermochemis try\CHELETROPIC-PRODUCT.chk Default route: MaxDisk=10GB ---------------------------------- # freq pm6 integral=grid=ultrafine ---------------------------------- 1/10=4,30=1,38=1/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.27796 -0.43131 0. C -2.47506 0.26911 0.13791 C -2.47488 1.6884 0.13767 C -1.27682 2.38699 -0.00081 C -0.07605 1.67477 -0.13873 C -0.07617 0.27933 -0.13852 H -1.27351 -1.51964 -0.00281 H -1.26919 3.47528 -0.00463 H 0.86081 2.21838 -0.24919 H 0.85988 -0.2652 -0.24948 C -3.81293 -0.37009 0.28611 H -4.02544 -1.06819 -0.5493 H -3.85971 -1.00835 1.1921 C -3.81357 2.32678 0.28796 H -3.85954 2.96397 1.19583 H -4.02935 3.0267 -0.54474 S -4.97143 0.97775 0.35625 O -5.78381 0.97626 -0.84157 O -5.63049 0.97767 1.64658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.277955 -0.431310 0.000000 2 6 0 -2.475055 0.269105 0.137909 3 6 0 -2.474878 1.688401 0.137669 4 6 0 -1.276822 2.386988 -0.000806 5 6 0 -0.076054 1.674774 -0.138729 6 6 0 -0.076168 0.279333 -0.138517 7 1 0 -1.273506 -1.519643 -0.002809 8 1 0 -1.269189 3.475281 -0.004626 9 1 0 0.860813 2.218376 -0.249185 10 1 0 0.859880 -0.265196 -0.249480 11 6 0 -3.812933 -0.370086 0.286115 12 1 0 -4.025441 -1.068188 -0.549303 13 1 0 -3.859707 -1.008345 1.192104 14 6 0 -3.813565 2.326784 0.287960 15 1 0 -3.859537 2.963974 1.195826 16 1 0 -4.029353 3.026704 -0.544740 17 16 0 -4.971425 0.977750 0.356247 18 8 0 -5.783814 0.976258 -0.841570 19 8 0 -5.630486 0.977673 1.646579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393789 0.000000 3 C 2.438186 1.419296 0.000000 4 C 2.818298 2.437300 1.393749 0.000000 5 C 2.428869 2.794216 2.414734 1.402896 0.000000 6 C 1.403030 2.414783 2.795633 2.429556 1.395441 7 H 1.088346 2.159431 3.428495 3.906633 3.414186 8 H 3.906604 3.428409 2.160294 1.088327 2.164112 9 H 3.414272 3.882977 3.399612 2.158612 1.088770 10 H 2.158743 3.399609 3.884203 3.414882 2.156785 11 C 2.551808 1.490117 2.459633 3.757078 4.280913 12 H 2.873330 2.159701 3.236504 4.449044 4.825979 13 H 2.901642 2.158812 3.209677 4.429742 4.825586 14 C 3.757568 2.459302 1.490706 2.553835 3.817875 15 H 4.429731 3.209096 2.159644 2.904351 4.214003 16 H 4.452503 3.238240 2.161742 2.877764 4.197753 17 S 3.969141 2.604172 2.604909 3.970331 4.969457 18 O 4.795023 3.522403 3.523509 4.796875 5.793137 19 O 4.862199 3.568599 3.569287 4.863583 5.875798 6 7 8 9 10 6 C 0.000000 7 H 2.165260 0.000000 8 H 3.413987 4.994926 0.000000 9 H 2.156401 4.311473 2.485262 0.000000 10 H 1.088582 2.487130 4.310923 2.483572 0.000000 11 C 3.816474 2.802437 4.619741 5.369411 4.704577 12 H 4.193008 2.841763 5.341976 5.896359 4.959944 13 H 4.212344 2.894422 5.314682 5.896808 4.990484 14 C 4.282765 4.618598 2.806867 4.706388 5.371060 15 H 4.827178 5.312919 2.900417 4.992562 5.898249 16 H 4.831225 5.343936 2.848060 4.965326 5.901557 17 S 4.969519 4.476662 4.480451 5.993388 5.992991 18 O 5.792858 5.222635 5.227564 6.785634 6.784574 19 O 5.875773 5.285863 5.290126 6.875335 6.874927 11 12 13 14 15 11 C 0.000000 12 H 1.109247 0.000000 13 H 1.109225 1.750300 0.000000 14 C 2.696870 3.503103 3.455820 0.000000 15 H 3.456255 4.396741 3.972321 1.110111 0.000000 16 H 3.503617 4.094896 4.396251 1.108982 1.749955 17 S 1.778674 2.429149 2.424695 1.779100 2.426165 18 O 2.639826 2.712388 3.431715 2.642279 3.435817 19 O 2.640230 3.403471 2.699347 2.639535 2.699043 16 17 18 19 16 H 0.000000 17 S 2.428475 0.000000 18 O 2.714879 1.447322 0.000000 19 O 3.400593 1.448902 2.492869 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.903301 -1.409113 -0.005507 2 6 0 -0.698427 -0.708656 -0.022465 3 6 0 -0.698667 0.710640 -0.021490 4 6 0 -1.904586 1.409184 -0.003322 5 6 0 -3.113111 0.696929 0.013276 6 6 0 -3.112938 -0.698512 0.012335 7 1 0 -1.907980 -2.497447 -0.003736 8 1 0 -1.912592 2.497475 0.000292 9 1 0 -4.056344 1.240496 0.029641 10 1 0 -4.055378 -1.243076 0.028708 11 6 0 0.647584 -1.347803 -0.036280 12 1 0 0.775378 -2.046354 0.815850 13 1 0 0.784873 -1.985582 -0.933369 14 6 0 0.648325 1.349067 -0.036620 15 1 0 0.784968 1.986739 -0.934979 16 1 0 0.779615 2.048539 0.813876 17 16 0 1.807239 0.000039 0.010677 18 8 0 2.495585 -0.002110 1.283829 19 8 0 2.592210 0.000631 -1.207164 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5272882 0.6754263 0.5998121 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 340.9152329390 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) = -0.101600384448 A.U. after 22 cycles NFock= 21 Conv=0.62D-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=2.39D-01 Max=3.75D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.49D-02 Max=4.75D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=7.58D-03 Max=6.98D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=1.77D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=5.88D-04 Max=4.69D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=1.53D-04 Max=1.27D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=2.83D-05 Max=3.28D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 56 RMS=7.00D-06 Max=7.07D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 30 RMS=1.09D-06 Max=8.05D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 8 RMS=1.42D-07 Max=9.89D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.89D-08 Max=1.13D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.90D-09 Max=2.76D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 81.60 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 -- -1.17733 -1.11907 -1.04355 -1.03194 -0.99818 Alpha occ. eigenvalues -- -0.91489 -0.89315 -0.79324 -0.76068 -0.72310 Alpha occ. eigenvalues -- -0.64553 -0.59867 -0.59700 -0.59455 -0.55565 Alpha occ. eigenvalues -- -0.54883 -0.53905 -0.53406 -0.52394 -0.52223 Alpha occ. eigenvalues -- -0.48043 -0.47621 -0.45943 -0.43286 -0.42773 Alpha occ. eigenvalues -- -0.42071 -0.40663 -0.37285 -0.36122 Alpha virt. eigenvalues -- -0.00772 -0.00769 0.02386 0.07670 0.09643 Alpha virt. eigenvalues -- 0.10672 0.12217 0.13315 0.13857 0.14542 Alpha virt. eigenvalues -- 0.15920 0.16270 0.16453 0.16953 0.17190 Alpha virt. eigenvalues -- 0.17712 0.18776 0.19776 0.20402 0.20662 Alpha virt. eigenvalues -- 0.20946 0.21147 0.21484 0.32139 0.32642 Alpha virt. eigenvalues -- 0.32873 0.34441 0.36108 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169392 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.957211 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.956862 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169390 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.137259 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.137085 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.842506 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.842492 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848918 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848895 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.797105 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772784 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.772677 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.796824 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.772512 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.773113 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 3.556205 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.923007 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.925761 Mulliken charges: 1 1 C -0.169392 2 C 0.042789 3 C 0.043138 4 C -0.169390 5 C -0.137259 6 C -0.137085 7 H 0.157494 8 H 0.157508 9 H 0.151082 10 H 0.151105 11 C -0.797105 12 H 0.227216 13 H 0.227323 14 C -0.796824 15 H 0.227488 16 H 0.226887 17 S 2.443795 18 O -0.923007 19 O -0.925761 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011899 2 C 0.042789 3 C 0.043138 4 C -0.011882 5 C 0.013823 6 C 0.014020 11 C -0.342567 14 C -0.342450 17 S 2.443795 18 O -0.923007 19 O -0.925761 APT charges: 1 1 C -0.190055 2 C 0.134908 3 C 0.135341 4 C -0.190100 5 C -0.187380 6 C -0.187109 7 H 0.187819 8 H 0.187883 9 H 0.190261 10 H 0.190360 11 C -1.153156 12 H 0.272801 13 H 0.271329 14 C -1.152767 15 H 0.271393 16 H 0.272641 17 S 3.460200 18 O -1.254466 19 O -1.259807 Sum of APT charges = 0.00010 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.002236 2 C 0.134908 3 C 0.135341 4 C -0.002218 5 C 0.002881 6 C 0.003251 11 C -0.609026 14 C -0.608733 17 S 3.460200 18 O -1.254466 19 O -1.259807 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6050 Y= 0.0072 Z= -0.1940 Tot= 5.6084 N-N= 3.409152329390D+02 E-N=-6.096755748479D+02 KE=-3.445268018148D+01 Exact polarizability: 112.918 0.003 89.397 -1.035 -0.003 42.489 Approx polarizability: 83.589 0.004 79.015 -1.059 0.005 33.003 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 --- -0.0748 -0.0105 -0.0096 3.2687 9.0796 10.1105 Low frequencies --- 55.3218 128.0207 230.1987 Diagonal vibrational polarizability: 48.0115960 40.8136017 98.2665937 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 -- 55.2463 128.0193 230.1966 Red. masses -- 4.9692 3.7870 3.4558 Frc consts -- 0.0089 0.0366 0.1079 IR Inten -- 7.7526 0.0158 12.1536 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.00 0.00 -0.22 0.00 0.00 0.16 2 6 0.00 0.00 -0.10 0.00 0.00 -0.04 0.00 0.00 0.20 3 6 0.00 0.00 -0.10 0.00 0.00 0.04 0.00 0.00 0.20 4 6 0.00 0.00 0.03 0.00 0.00 0.22 0.00 0.00 0.16 5 6 0.01 0.00 0.17 0.00 0.00 0.15 0.00 0.00 -0.16 6 6 0.01 0.00 0.17 0.00 0.00 -0.14 0.00 0.00 -0.16 7 1 0.00 0.00 0.03 -0.01 0.00 -0.39 0.00 0.00 0.27 8 1 0.00 0.00 0.03 0.01 0.00 0.39 0.00 0.00 0.27 9 1 0.01 0.00 0.28 0.01 0.00 0.30 -0.01 0.00 -0.41 10 1 0.01 0.00 0.28 0.00 0.00 -0.29 -0.01 0.00 -0.41 11 6 0.00 0.00 -0.22 0.00 0.00 0.12 0.00 0.00 -0.07 12 1 0.01 -0.14 -0.34 -0.07 0.12 0.23 0.15 -0.13 -0.20 13 1 -0.01 0.16 -0.33 0.07 -0.14 0.23 -0.15 0.14 -0.19 14 6 0.00 0.00 -0.22 0.00 0.00 -0.12 0.00 0.00 -0.07 15 1 0.00 -0.15 -0.32 -0.07 -0.14 -0.23 -0.15 -0.13 -0.19 16 1 0.01 0.14 -0.34 0.07 0.12 -0.24 0.14 0.12 -0.19 17 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 18 8 -0.24 0.00 0.12 0.00 0.18 0.00 -0.08 0.00 -0.02 19 8 0.22 0.00 0.13 0.00 -0.17 0.00 0.08 0.00 -0.01 4 5 6 A A A Frequencies -- 262.4276 298.9774 300.1233 Red. masses -- 3.2988 10.5013 5.7984 Frc consts -- 0.1339 0.5531 0.3077 IR Inten -- 0.1572 12.8555 20.3783 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.19 -0.04 0.01 0.17 0.04 0.00 2 6 0.00 -0.01 0.03 0.16 -0.03 0.00 0.03 0.25 0.00 3 6 0.00 -0.01 -0.03 0.16 -0.01 0.01 -0.02 0.25 0.00 4 6 0.01 0.00 0.02 0.21 0.03 0.01 -0.15 0.04 0.00 5 6 0.00 0.01 0.03 0.24 0.01 -0.01 -0.06 -0.16 0.00 6 6 -0.01 0.01 -0.04 0.23 0.01 -0.01 0.08 -0.16 0.00 7 1 -0.02 0.00 -0.02 0.18 -0.03 0.02 0.38 0.04 0.00 8 1 0.02 0.00 0.03 0.24 0.03 0.01 -0.36 0.04 0.01 9 1 0.01 0.02 0.08 0.23 0.00 -0.01 -0.13 -0.28 0.01 10 1 -0.01 0.02 -0.09 0.21 0.04 -0.01 0.15 -0.28 -0.01 11 6 0.00 -0.01 0.18 0.08 -0.13 0.02 -0.05 0.15 0.03 12 1 -0.02 0.22 0.39 0.11 -0.07 0.07 -0.10 0.16 0.06 13 1 0.03 -0.26 0.37 0.11 -0.18 0.06 -0.09 0.09 0.06 14 6 0.00 -0.01 -0.18 0.08 0.10 0.02 0.05 0.16 -0.03 15 1 -0.04 -0.26 -0.37 0.09 0.16 0.07 0.10 0.10 -0.05 16 1 0.03 0.22 -0.39 0.09 0.05 0.07 0.11 0.17 -0.06 17 16 0.00 0.00 0.00 -0.14 0.00 -0.02 -0.01 0.01 0.00 18 8 0.00 -0.21 0.00 -0.43 0.02 0.14 -0.02 -0.24 0.01 19 8 0.00 0.24 0.00 -0.38 0.02 -0.17 -0.02 -0.21 -0.01 7 8 9 A A A Frequencies -- 323.9448 404.4977 450.5360 Red. masses -- 2.7204 2.5645 6.5102 Frc consts -- 0.1682 0.2472 0.7786 IR Inten -- 8.1420 14.3698 148.1122 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 -0.17 0.11 0.08 -0.02 2 6 -0.01 0.00 0.01 0.00 0.00 0.20 0.02 0.18 -0.03 3 6 -0.01 0.00 0.01 0.00 0.00 0.20 -0.02 0.18 0.03 4 6 -0.01 0.00 -0.01 0.00 0.00 -0.17 -0.11 0.08 0.02 5 6 -0.01 0.00 0.01 0.00 0.00 0.06 -0.05 -0.05 -0.04 6 6 -0.01 0.00 0.01 0.00 0.00 0.05 0.05 -0.05 0.04 7 1 -0.01 0.00 -0.02 -0.01 0.00 -0.58 0.23 0.08 -0.04 8 1 -0.01 0.00 -0.02 -0.01 0.00 -0.58 -0.23 0.08 0.05 9 1 -0.01 0.00 0.03 0.00 0.00 0.12 -0.10 -0.14 -0.12 10 1 -0.01 0.00 0.03 0.00 0.00 0.11 0.10 -0.14 0.12 11 6 0.00 0.00 0.11 0.00 0.00 0.00 -0.09 -0.13 0.00 12 1 0.01 0.29 0.37 0.12 -0.11 -0.12 -0.32 -0.14 0.03 13 1 -0.02 -0.31 0.35 -0.13 0.12 -0.11 -0.26 -0.19 0.02 14 6 0.00 0.00 0.11 0.00 0.00 0.00 0.09 -0.13 0.00 15 1 -0.02 0.31 0.35 -0.13 -0.12 -0.11 0.26 -0.19 -0.02 16 1 0.01 -0.29 0.37 0.12 0.11 -0.12 0.32 -0.14 -0.03 17 16 0.01 0.00 -0.13 0.00 0.00 -0.01 0.00 -0.26 0.00 18 8 -0.16 0.00 -0.03 -0.02 0.00 0.00 0.00 0.23 0.00 19 8 0.19 0.00 -0.01 0.01 0.00 -0.01 0.00 0.23 0.00 10 11 12 A A A Frequencies -- 454.2065 496.1662 534.9916 Red. masses -- 2.3725 12.5684 6.0810 Frc consts -- 0.2884 1.8230 1.0255 IR Inten -- 2.7679 150.5058 0.4484 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.09 -0.13 0.16 0.00 0.18 0.10 0.00 2 6 0.00 0.02 0.13 0.01 0.01 -0.01 0.22 -0.05 0.00 3 6 0.00 0.02 -0.13 0.01 -0.01 -0.01 -0.22 -0.05 0.00 4 6 -0.01 0.01 -0.09 -0.13 -0.16 0.00 -0.18 0.10 0.00 5 6 0.00 -0.01 0.19 -0.25 0.00 0.00 -0.20 0.17 0.01 6 6 0.00 -0.01 -0.19 -0.25 0.00 0.00 0.20 0.17 -0.01 7 1 0.02 0.01 0.20 -0.14 0.15 0.02 0.04 0.10 0.01 8 1 -0.02 0.01 -0.20 -0.14 -0.15 0.02 -0.04 0.10 -0.01 9 1 0.00 -0.01 0.56 -0.19 0.09 0.01 -0.28 0.00 0.02 10 1 0.00 -0.01 -0.56 -0.19 -0.09 0.01 0.28 0.00 -0.02 11 6 -0.01 -0.01 0.00 0.12 0.11 0.00 0.23 -0.11 0.00 12 1 0.07 -0.14 -0.13 0.08 0.14 0.02 0.27 -0.11 -0.01 13 1 -0.13 0.12 -0.12 0.10 0.15 -0.02 0.28 -0.12 0.01 14 6 0.01 -0.01 0.00 0.12 -0.11 0.00 -0.23 -0.11 0.00 15 1 0.13 0.12 0.12 0.10 -0.16 -0.02 -0.28 -0.12 -0.01 16 1 -0.08 -0.14 0.13 0.08 -0.14 0.02 -0.27 -0.11 0.01 17 16 0.00 -0.02 0.00 0.36 0.00 0.01 0.00 -0.01 0.00 18 8 0.00 0.02 0.00 -0.18 0.00 0.35 0.00 -0.05 0.00 19 8 0.00 0.02 0.00 -0.15 0.00 -0.37 0.00 -0.06 0.00 13 14 15 A A A Frequencies -- 587.0771 637.6480 794.7337 Red. masses -- 6.5152 2.5511 1.1963 Frc consts -- 1.3230 0.6111 0.4452 IR Inten -- 22.9074 0.0008 43.3209 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.31 0.00 0.00 0.00 0.10 0.00 0.00 0.05 2 6 0.19 0.00 0.00 0.00 0.00 -0.22 0.00 0.00 -0.02 3 6 0.18 0.00 0.00 0.00 0.00 0.23 0.00 0.00 -0.02 4 6 0.00 -0.31 0.00 0.00 0.00 -0.10 0.00 0.00 0.05 5 6 -0.20 -0.02 0.00 0.00 0.00 0.08 0.00 0.00 0.06 6 6 -0.20 0.02 0.00 0.00 0.00 -0.08 0.00 0.00 0.06 7 1 -0.01 0.29 -0.01 0.00 0.00 0.41 -0.01 0.00 -0.38 8 1 -0.01 -0.29 -0.01 0.00 0.00 -0.41 -0.01 0.01 -0.38 9 1 -0.08 0.18 0.00 0.01 0.00 0.23 -0.01 0.00 -0.56 10 1 -0.08 -0.18 0.00 -0.01 0.00 -0.23 -0.01 0.00 -0.56 11 6 0.11 -0.20 -0.01 0.00 0.00 -0.06 -0.01 -0.02 -0.04 12 1 0.16 -0.21 -0.03 -0.18 0.21 0.16 -0.08 0.07 0.06 13 1 0.16 -0.21 0.01 0.18 -0.23 0.14 0.05 -0.11 0.05 14 6 0.11 0.20 -0.01 0.00 0.00 0.06 -0.01 0.02 -0.04 15 1 0.16 0.21 0.01 -0.18 -0.23 -0.14 0.05 0.11 0.05 16 1 0.16 0.21 -0.03 0.18 0.21 -0.16 -0.08 -0.07 0.06 17 16 -0.10 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 18 8 0.02 0.00 -0.09 0.00 0.01 0.00 0.01 0.00 0.01 19 8 0.01 0.00 0.10 0.00 -0.01 0.00 -0.01 0.00 0.00 16 17 18 A A A Frequencies -- 798.5947 824.6052 850.7371 Red. masses -- 4.3536 5.8452 6.3076 Frc consts -- 1.6359 2.3418 2.6897 IR Inten -- 38.0241 11.4179 197.6999 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 0.01 -0.05 0.24 0.00 -0.05 -0.01 0.00 2 6 0.01 0.01 0.00 0.09 0.05 0.00 0.00 -0.02 -0.01 3 6 0.01 -0.01 -0.01 -0.09 0.05 0.00 0.00 -0.02 0.01 4 6 0.03 -0.06 0.01 0.05 0.24 0.00 0.05 -0.02 0.00 5 6 -0.03 -0.01 0.01 0.28 -0.17 -0.01 0.08 -0.01 0.00 6 6 -0.03 0.01 0.01 -0.28 -0.17 0.00 -0.08 -0.01 0.00 7 1 0.03 0.05 -0.09 0.15 0.22 -0.02 -0.09 -0.01 0.05 8 1 0.03 -0.06 -0.08 -0.15 0.22 0.02 0.10 -0.01 -0.05 9 1 0.01 0.06 -0.13 0.30 -0.08 0.00 0.13 0.10 -0.01 10 1 0.01 -0.06 -0.13 -0.30 -0.08 0.00 -0.13 0.09 0.02 11 6 0.14 0.31 0.00 0.13 -0.14 -0.01 0.23 0.30 0.02 12 1 0.24 0.34 0.04 0.20 -0.13 -0.02 0.23 0.23 0.02 13 1 0.26 0.28 0.01 0.20 -0.14 0.02 0.27 0.31 -0.04 14 6 0.14 -0.32 0.00 -0.13 -0.14 0.01 -0.23 0.29 -0.03 15 1 0.27 -0.29 0.01 -0.20 -0.14 -0.02 -0.27 0.31 0.04 16 1 0.25 -0.34 0.04 -0.20 -0.13 0.02 -0.23 0.22 -0.02 17 16 -0.11 0.00 0.00 0.00 0.04 0.00 0.00 -0.25 0.00 18 8 -0.03 0.00 -0.07 0.00 -0.02 0.00 0.00 0.02 0.00 19 8 -0.04 0.00 0.07 0.00 -0.02 0.00 0.00 0.03 0.00 19 20 21 A A A Frequencies -- 873.6911 884.9543 898.7256 Red. masses -- 1.4967 2.9375 1.8509 Frc consts -- 0.6732 1.3554 0.8808 IR Inten -- 1.5898 11.7201 60.0620 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 0.08 0.17 0.00 0.00 0.00 -0.02 2 6 0.00 0.00 -0.06 0.03 0.11 0.00 0.00 0.00 -0.05 3 6 0.00 0.00 0.06 0.03 -0.11 0.00 0.00 0.00 -0.05 4 6 0.00 0.00 0.06 0.08 -0.17 0.00 0.00 0.00 -0.02 5 6 0.00 0.00 0.03 0.06 0.00 0.00 0.00 0.00 0.05 6 6 0.00 0.00 -0.03 0.06 0.00 0.00 0.00 0.00 0.05 7 1 0.01 0.00 0.42 0.26 0.16 -0.01 0.00 0.00 0.07 8 1 -0.01 0.00 -0.42 0.26 -0.16 0.00 0.00 0.00 0.08 9 1 -0.01 0.00 -0.18 0.12 0.10 0.00 0.00 0.00 -0.29 10 1 0.01 -0.01 0.18 0.13 -0.10 0.00 0.00 0.00 -0.30 11 6 -0.01 -0.01 0.12 -0.17 0.08 0.00 0.00 0.00 0.15 12 1 -0.07 -0.33 -0.17 -0.37 0.09 0.04 -0.06 -0.38 -0.19 13 1 0.06 0.33 -0.15 -0.37 0.07 -0.03 0.06 0.40 -0.17 14 6 0.01 -0.01 -0.12 -0.17 -0.08 0.00 0.00 0.00 0.15 15 1 -0.06 0.32 0.14 -0.37 -0.08 -0.03 0.06 -0.39 -0.17 16 1 0.07 -0.32 0.17 -0.37 -0.09 0.04 -0.06 0.38 -0.20 17 16 0.00 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.01 18 8 0.00 -0.01 0.00 0.00 0.00 0.01 -0.06 0.00 -0.07 19 8 0.00 0.01 0.00 0.00 0.00 0.00 0.06 0.00 -0.06 22 23 24 A A A Frequencies -- 912.4343 955.7602 982.4684 Red. masses -- 1.4417 1.4851 1.6501 Frc consts -- 0.7072 0.7993 0.9384 IR Inten -- 0.1331 1.8211 0.0008 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.00 0.00 -0.08 2 6 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 0.01 3 6 0.00 0.00 -0.07 0.00 0.00 0.03 0.00 0.00 -0.01 4 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.00 0.00 0.08 5 6 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 -0.15 6 6 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 0.15 7 1 0.01 0.00 0.47 0.01 0.00 0.52 0.00 0.00 0.32 8 1 -0.01 0.00 -0.47 0.01 0.00 0.52 -0.01 0.00 -0.33 9 1 0.00 0.00 -0.32 -0.01 0.00 -0.36 0.01 0.00 0.60 10 1 0.00 0.00 0.32 -0.01 0.00 -0.36 -0.01 0.00 -0.59 11 6 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 0.00 12 1 0.15 0.20 0.09 0.17 0.09 0.03 0.07 0.02 0.00 13 1 -0.16 -0.21 0.08 -0.17 -0.10 0.02 -0.07 -0.02 0.00 14 6 0.00 0.00 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 1 -0.16 0.21 -0.10 0.17 -0.09 0.03 -0.07 0.02 0.00 17 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 8 0.00 0.01 0.00 0.02 0.00 0.03 0.00 0.00 0.00 19 8 0.00 -0.01 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1025.5160 1034.9953 1051.5286 Red. masses -- 15.3154 1.2209 1.1927 Frc consts -- 9.4899 0.7706 0.7770 IR Inten -- 438.2665 96.3596 0.0122 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 0.00 0.00 0.00 -0.04 0.00 0.00 0.02 2 6 -0.03 -0.05 -0.01 0.00 0.00 0.06 0.00 0.00 -0.08 3 6 -0.03 0.05 -0.01 0.00 0.00 0.06 0.00 0.00 0.08 4 6 0.08 -0.04 0.00 0.00 0.00 -0.03 0.00 0.00 -0.02 5 6 -0.01 -0.06 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 6 -0.01 0.06 0.00 0.00 0.00 0.01 0.00 0.00 0.00 7 1 -0.03 0.04 -0.03 0.01 0.00 0.16 0.00 0.00 -0.08 8 1 -0.03 -0.04 -0.03 0.01 0.00 0.16 0.00 0.00 0.08 9 1 0.10 0.14 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 10 1 0.10 -0.14 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 11 6 -0.03 0.03 0.01 0.00 0.00 -0.04 0.00 0.00 0.04 12 1 0.18 -0.07 -0.06 -0.47 0.00 0.05 0.49 0.02 -0.03 13 1 0.05 -0.06 0.04 0.48 -0.01 0.06 -0.49 -0.01 -0.04 14 6 -0.03 -0.03 0.01 0.00 0.00 -0.04 0.00 0.00 -0.04 15 1 0.05 0.06 0.04 0.48 0.01 0.05 0.49 -0.02 0.04 16 1 0.18 0.07 -0.06 -0.48 0.00 0.05 -0.49 0.02 0.04 17 16 -0.34 0.00 -0.01 -0.01 0.00 0.02 0.00 0.00 0.00 18 8 0.29 0.00 0.50 -0.01 0.00 -0.03 0.00 0.00 0.00 19 8 0.34 0.00 -0.49 0.02 0.00 -0.04 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1074.2318 1136.1681 1145.9287 Red. masses -- 3.5116 1.4793 1.5203 Frc consts -- 2.3876 1.1251 1.1762 IR Inten -- 78.4360 15.0765 7.5994 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.01 0.00 0.06 -0.07 0.00 0.01 -0.10 0.00 2 6 0.07 0.18 0.00 -0.02 0.00 0.00 -0.02 0.09 0.00 3 6 0.06 -0.18 0.00 -0.02 0.00 0.00 0.02 0.09 0.00 4 6 -0.19 0.01 0.00 0.06 0.07 0.00 -0.01 -0.10 0.00 5 6 0.06 0.17 0.00 -0.10 0.05 0.00 0.01 0.03 0.00 6 6 0.06 -0.17 0.00 -0.10 -0.05 0.00 -0.01 0.02 0.00 7 1 0.47 -0.01 -0.01 0.55 -0.07 -0.01 0.37 -0.09 -0.01 8 1 0.48 0.02 -0.01 0.56 0.07 -0.01 -0.36 -0.09 0.01 9 1 -0.23 -0.33 0.00 0.10 0.39 0.00 0.27 0.48 0.00 10 1 -0.23 0.33 0.00 0.11 -0.39 0.00 -0.27 0.48 0.00 11 6 0.07 -0.01 0.00 0.00 -0.01 0.00 0.05 -0.04 0.00 12 1 0.03 -0.03 -0.02 0.03 0.01 0.01 0.08 -0.08 -0.05 13 1 -0.02 -0.03 0.00 0.03 0.01 -0.01 0.07 -0.08 0.05 14 6 0.07 0.01 0.00 0.00 0.01 0.00 -0.05 -0.04 0.00 15 1 -0.02 0.03 0.00 0.03 -0.01 -0.01 -0.07 -0.09 -0.05 16 1 0.03 0.03 -0.02 0.03 -0.01 0.01 -0.08 -0.08 0.05 17 16 -0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 18 8 0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1182.2326 1203.3966 1208.3148 Red. masses -- 6.2245 1.1308 1.1638 Frc consts -- 5.1258 0.9649 1.0011 IR Inten -- 625.8974 130.2651 30.6025 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 2 6 0.00 0.00 0.00 -0.02 -0.01 0.00 0.01 0.01 0.00 3 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 6 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 7 1 0.01 0.00 0.01 0.24 0.01 0.00 -0.10 -0.01 0.00 8 1 0.02 0.00 0.01 -0.24 0.01 0.00 -0.12 0.01 0.00 9 1 -0.01 -0.02 0.00 -0.02 -0.02 0.00 0.07 0.15 0.00 10 1 -0.01 0.02 0.00 0.02 -0.01 0.00 0.07 -0.15 0.00 11 6 -0.01 0.00 -0.07 -0.04 -0.06 0.00 0.04 0.06 0.00 12 1 0.36 0.27 0.11 0.19 0.34 0.28 -0.18 -0.32 -0.27 13 1 -0.30 -0.24 0.07 0.19 0.36 -0.25 -0.19 -0.35 0.25 14 6 -0.01 0.00 -0.07 0.04 -0.05 0.00 0.05 -0.07 0.00 15 1 -0.29 0.24 0.07 -0.18 0.34 0.24 -0.20 0.37 0.26 16 1 0.37 -0.28 0.12 -0.17 0.32 -0.26 -0.19 0.34 -0.28 17 16 -0.01 0.00 0.29 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 -0.13 0.00 -0.26 0.00 0.00 0.00 -0.01 0.00 -0.01 19 8 0.14 0.00 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1218.5349 1231.6738 1245.4553 Red. masses -- 1.1955 1.2270 1.3675 Frc consts -- 1.0459 1.0967 1.2498 IR Inten -- 57.0174 116.0204 296.8050 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 -0.05 -0.02 0.00 0.05 -0.04 0.00 2 6 -0.06 0.03 0.00 0.02 0.03 0.00 0.03 -0.03 0.00 3 6 0.06 0.03 0.00 0.02 -0.03 0.00 0.03 0.03 0.00 4 6 0.03 0.00 0.00 -0.05 0.02 0.00 0.05 0.04 0.00 5 6 -0.02 0.01 0.00 0.02 0.05 0.00 -0.06 -0.02 0.00 6 6 0.02 0.01 0.00 0.02 -0.05 0.00 -0.06 0.02 0.00 7 1 0.05 0.00 0.00 -0.31 -0.02 0.00 0.04 -0.04 0.00 8 1 -0.05 0.00 0.00 -0.31 0.02 0.00 0.05 0.04 0.00 9 1 -0.14 -0.21 0.00 0.25 0.44 0.00 -0.20 -0.26 0.00 10 1 0.14 -0.21 0.00 0.25 -0.44 0.00 -0.20 0.26 0.00 11 6 -0.04 0.00 0.00 0.04 -0.03 0.00 0.08 0.00 0.00 12 1 0.40 -0.14 -0.19 -0.14 0.15 0.17 -0.40 0.08 0.15 13 1 0.39 -0.15 0.18 -0.14 0.16 -0.16 -0.39 0.09 -0.14 14 6 0.04 0.00 0.00 0.04 0.03 0.00 0.08 0.00 0.00 15 1 -0.39 -0.15 -0.18 -0.14 -0.16 -0.16 -0.40 -0.09 -0.15 16 1 -0.39 -0.14 0.19 -0.14 -0.15 0.17 -0.40 -0.08 0.15 17 16 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.02 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 0.01 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 37 38 39 A A A Frequencies -- 1255.8513 1288.0741 1374.2503 Red. masses -- 1.9439 1.5829 3.9767 Frc consts -- 1.8063 1.5473 4.4249 IR Inten -- 51.0678 0.2631 58.2860 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.00 -0.07 -0.01 0.00 0.09 -0.10 0.00 2 6 -0.06 0.14 0.00 -0.07 0.00 0.00 0.22 0.01 0.00 3 6 0.06 0.14 0.00 0.08 0.00 0.00 0.22 -0.01 0.00 4 6 0.02 -0.05 0.00 0.07 -0.01 0.00 0.09 0.10 0.00 5 6 -0.01 -0.01 0.00 0.01 0.05 0.00 -0.11 0.17 0.00 6 6 0.02 -0.01 0.00 -0.01 0.05 0.00 -0.11 -0.17 0.00 7 1 -0.62 -0.04 0.01 0.42 -0.01 -0.01 -0.49 -0.09 0.01 8 1 0.62 -0.04 -0.01 -0.42 -0.01 0.01 -0.49 0.09 0.01 9 1 -0.06 -0.11 0.00 -0.24 -0.38 0.00 -0.25 -0.09 0.00 10 1 0.07 -0.11 0.00 0.24 -0.38 0.00 -0.25 0.10 0.00 11 6 0.09 -0.08 0.00 0.11 -0.02 0.00 -0.16 0.06 0.00 12 1 0.04 0.10 0.13 -0.22 -0.04 0.02 0.15 0.04 -0.04 13 1 0.03 0.11 -0.12 -0.21 -0.03 -0.03 0.15 0.04 0.04 14 6 -0.09 -0.08 0.00 -0.11 -0.02 0.00 -0.16 -0.05 0.00 15 1 -0.03 0.11 0.12 0.22 -0.03 0.03 0.15 -0.04 0.04 16 1 -0.03 0.10 -0.13 0.22 -0.04 -0.02 0.15 -0.04 -0.04 17 16 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 19 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 40 41 42 A A A Frequencies -- 1496.6164 1518.8102 1641.5107 Red. masses -- 5.1445 5.5984 10.3511 Frc consts -- 6.7891 7.6089 16.4332 IR Inten -- 6.2391 78.5921 0.7551 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.19 0.00 0.23 0.01 0.00 0.07 0.21 0.00 2 6 0.21 0.07 0.00 -0.22 0.30 0.00 -0.20 -0.34 0.00 3 6 -0.21 0.07 0.00 -0.22 -0.30 0.00 -0.21 0.34 0.00 4 6 -0.07 -0.19 0.00 0.23 -0.01 0.00 0.08 -0.21 0.00 5 6 0.25 0.17 0.00 -0.06 0.07 0.00 0.11 0.45 0.00 6 6 -0.25 0.17 0.00 -0.06 -0.07 0.00 0.11 -0.45 0.00 7 1 -0.02 -0.16 0.00 -0.46 0.03 0.01 -0.08 0.12 0.00 8 1 0.01 -0.15 0.00 -0.46 -0.03 0.01 -0.08 -0.12 0.00 9 1 -0.17 -0.50 0.00 -0.16 -0.14 0.00 -0.15 -0.11 0.00 10 1 0.17 -0.50 0.00 -0.16 0.14 0.00 -0.15 0.11 0.00 11 6 -0.08 0.01 0.00 0.08 -0.07 0.00 0.05 0.00 0.00 12 1 0.06 0.02 0.01 0.13 -0.02 -0.02 -0.10 -0.02 0.02 13 1 0.05 0.03 -0.01 0.12 -0.02 0.02 -0.09 -0.02 -0.02 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 1 -0.06 0.02 -0.01 0.13 0.02 -0.02 -0.10 0.02 0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 -- 1657.6509 2659.5471 2661.5020 Red. masses -- 11.3420 1.0843 1.0852 Frc consts -- 18.3623 4.5186 4.5291 IR Inten -- 2.6958 53.0536 273.7559 Atom AN X Y Z X Y Z X Y Z 1 6 0.49 0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 -0.14 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.39 -0.13 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.49 0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.21 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.21 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.14 0.05 0.00 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 -0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.06 -0.01 0.00 0.00 0.00 -0.03 0.00 0.00 -0.08 12 1 -0.04 -0.02 -0.03 0.03 -0.17 0.19 0.09 -0.44 0.48 13 1 -0.03 -0.02 0.03 -0.04 0.16 0.20 -0.09 0.40 0.51 14 6 -0.06 -0.01 0.00 0.00 0.00 0.08 0.00 0.00 -0.03 15 1 0.03 -0.02 -0.03 0.09 0.41 -0.52 -0.04 -0.16 0.20 16 1 0.03 -0.02 0.03 -0.09 -0.43 -0.47 0.03 0.17 0.18 17 16 0.00 0.01 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 46 47 48 A A A Frequencies -- 2741.8618 2747.2242 2749.0531 Red. masses -- 1.0501 1.0536 1.0689 Frc consts -- 4.6511 4.6848 4.7592 IR Inten -- 251.7391 22.9598 15.5582 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 2 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.00 7 1 0.00 0.13 0.00 0.00 0.25 0.00 0.00 0.30 0.00 8 1 0.00 0.16 0.00 0.00 -0.18 0.00 0.00 0.35 0.00 9 1 0.06 -0.03 0.00 0.04 -0.02 0.00 0.54 -0.31 -0.01 10 1 -0.06 -0.04 0.00 -0.03 -0.02 0.00 -0.51 -0.30 0.01 11 6 -0.01 0.04 0.00 -0.01 0.04 0.00 0.00 -0.01 0.00 12 1 0.05 -0.28 0.34 0.06 -0.32 0.39 -0.01 0.08 -0.09 13 1 0.06 -0.25 -0.36 0.06 -0.29 -0.41 -0.02 0.07 0.10 14 6 0.01 0.04 0.00 -0.01 -0.04 0.00 0.00 -0.01 0.00 15 1 -0.06 -0.29 0.42 0.05 0.24 -0.35 0.01 0.04 -0.06 16 1 -0.06 -0.34 -0.42 0.05 0.28 0.34 0.01 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 49 50 51 A A A Frequencies -- 2755.0674 2758.7845 2768.7443 Red. masses -- 1.0696 1.0721 1.0783 Frc consts -- 4.7832 4.8077 4.8705 IR Inten -- 79.6484 333.4594 93.6678 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 5 6 0.03 -0.01 0.00 0.02 -0.02 0.00 -0.04 0.02 0.00 6 6 0.03 0.01 0.00 -0.02 -0.02 0.00 -0.04 -0.02 0.00 7 1 0.00 0.51 0.00 0.00 0.59 0.00 0.00 0.46 0.00 8 1 0.00 -0.47 0.00 -0.01 0.62 0.00 0.00 -0.46 0.00 9 1 -0.41 0.24 0.01 -0.29 0.17 0.00 0.44 -0.25 -0.01 10 1 -0.42 -0.25 0.01 0.31 0.18 -0.01 0.45 0.26 -0.01 11 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 12 1 -0.01 0.07 -0.09 -0.01 0.04 -0.05 -0.01 0.07 -0.08 13 1 -0.02 0.07 0.09 -0.01 0.04 0.05 -0.01 0.06 0.09 14 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 15 1 -0.01 -0.06 0.08 0.01 0.04 -0.05 -0.01 -0.06 0.08 16 1 -0.01 -0.07 -0.08 0.01 0.04 0.05 -0.01 -0.07 -0.08 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 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 -- 714.101852672.003313008.84448 X 1.00000 0.00002 -0.00065 Y -0.00002 1.00000 0.00005 Z 0.00065 -0.00005 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) 0.12129 0.03242 0.02879 Rotational constants (GHZ): 2.52729 0.67543 0.59981 Zero-point vibrational energy 357523.7 (Joules/Mol) 85.45020 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 79.49 184.19 331.20 377.57 430.16 (Kelvin) 431.81 466.08 581.98 648.22 653.50 713.87 769.73 844.67 917.43 1143.44 1149.00 1186.42 1224.02 1257.04 1273.25 1293.06 1312.79 1375.12 1413.55 1475.49 1489.13 1512.91 1545.58 1634.69 1648.73 1700.97 1731.42 1738.49 1753.20 1772.10 1791.93 1806.89 1853.25 1977.24 2153.29 2185.23 2361.76 2384.99 3826.49 3829.30 3944.92 3952.64 3955.27 3963.92 3969.27 3983.60 Zero-point correction= 0.136174 (Hartree/Particle) Thermal correction to Energy= 0.145202 Thermal correction to Enthalpy= 0.146146 Thermal correction to Gibbs Free Energy= 0.101671 Sum of electronic and zero-point Energies= 0.034573 Sum of electronic and thermal Energies= 0.043601 Sum of electronic and thermal Enthalpies= 0.044546 Sum of electronic and thermal Free Energies= 0.000070 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.115 36.018 93.606 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.130 Vibrational 89.338 30.056 22.211 Vibration 1 0.596 1.975 4.620 Vibration 2 0.611 1.925 2.976 Vibration 3 0.652 1.795 1.877 Vibration 4 0.670 1.742 1.646 Vibration 5 0.692 1.676 1.423 Vibration 6 0.693 1.673 1.416 Vibration 7 0.708 1.628 1.290 Vibration 8 0.770 1.460 0.946 Vibration 9 0.809 1.360 0.794 Vibration 10 0.813 1.352 0.783 Vibration 11 0.852 1.259 0.668 Vibration 12 0.890 1.173 0.576 Vibration 13 0.944 1.059 0.472 Q Log10(Q) Ln(Q) Total Bot 0.171724D-46 -46.765168 -107.680778 Total V=0 0.741639D+16 15.870192 36.542468 Vib (Bot) 0.233869D-60 -60.631027 -139.608098 Vib (Bot) 1 0.373984D+01 0.572853 1.319043 Vib (Bot) 2 0.159324D+01 0.202282 0.465771 Vib (Bot) 3 0.855536D+00 -0.067762 -0.156027 Vib (Bot) 4 0.739248D+00 -0.131210 -0.302122 Vib (Bot) 5 0.636457D+00 -0.196231 -0.451839 Vib (Bot) 6 0.633618D+00 -0.198172 -0.456309 Vib (Bot) 7 0.578918D+00 -0.237383 -0.546595 Vib (Bot) 8 0.439181D+00 -0.357356 -0.822844 Vib (Bot) 9 0.380464D+00 -0.419687 -0.966364 Vib (Bot) 10 0.376262D+00 -0.424510 -0.977470 Vib (Bot) 11 0.332372D+00 -0.478376 -1.101502 Vib (Bot) 12 0.297546D+00 -0.526447 -1.212188 Vib (Bot) 13 0.257719D+00 -0.588854 -1.355887 Vib (V=0) 0.101003D+03 2.004333 4.615148 Vib (V=0) 1 0.427312D+01 0.630745 1.452344 Vib (V=0) 2 0.216986D+01 0.336431 0.774661 Vib (V=0) 3 0.149093D+01 0.173457 0.399400 Vib (V=0) 4 0.139246D+01 0.143783 0.331073 Vib (V=0) 5 0.130937D+01 0.117062 0.269545 Vib (V=0) 6 0.130714D+01 0.116322 0.267840 Vib (V=0) 7 0.126495D+01 0.102073 0.235031 Vib (V=0) 8 0.116549D+01 0.066509 0.153144 Vib (V=0) 9 0.112829D+01 0.052422 0.120706 Vib (V=0) 10 0.112576D+01 0.051445 0.118457 Vib (V=0) 11 0.110039D+01 0.041548 0.095667 Vib (V=0) 12 0.108184D+01 0.034161 0.078660 Vib (V=0) 13 0.106251D+01 0.026334 0.060635 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.857719D+06 5.933345 13.662031 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041899 0.000623681 -0.000027002 2 6 0.001005139 -0.000037392 -0.000167965 3 6 0.000631555 0.000085253 -0.000094611 4 6 -0.000173223 -0.000479489 0.000005079 5 6 -0.000633450 0.000233398 -0.000012187 6 6 -0.001027648 -0.000302275 0.000017677 7 1 0.000001263 0.000015288 0.000070677 8 1 -0.000172916 0.000006739 0.000099799 9 1 0.000270628 0.000242602 0.000045784 10 1 0.000331834 -0.000239863 0.000076468 11 6 0.000048082 0.000044677 -0.000025758 12 1 -0.000257965 -0.000159912 -0.000217669 13 1 -0.000048135 -0.000505318 0.000324315 14 6 0.000214805 -0.000001485 0.000111887 15 1 -0.000033257 0.000167559 0.000015298 16 1 -0.000053168 0.000173773 -0.000314880 17 16 -0.001752726 -0.000001808 0.000967926 18 8 0.000630638 0.000144164 0.000905630 19 8 0.001060445 -0.000009592 -0.001780468 ------------------------------------------------------------------- Cartesian Forces: Max 0.001780468 RMS 0.000501449 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 --- 0.00068 0.00208 0.00591 0.01478 0.01482 Eigenvalues --- 0.01758 0.01911 0.02410 0.03477 0.03518 Eigenvalues --- 0.04237 0.04400 0.04683 0.04983 0.05099 Eigenvalues --- 0.05328 0.05537 0.06631 0.06816 0.09707 Eigenvalues --- 0.09898 0.10308 0.10353 0.13369 0.14764 Eigenvalues --- 0.15432 0.19466 0.19619 0.21566 0.22223 Eigenvalues --- 0.27357 0.29458 0.32274 0.36143 0.42998 Eigenvalues --- 0.47716 0.52442 0.54353 0.56133 0.56156 Eigenvalues --- 0.57556 0.62221 0.63811 0.76767 0.86119 Eigenvalues --- 0.95864 1.01748 1.04093 1.19384 1.23240 Eigenvalues --- 1.24937 Angle between quadratic step and forces= 85.71 degrees. Linear search not attempted -- first point. TrRot= -0.000321 -0.000182 -0.011301 -0.021642 0.003914 0.021577 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.41499 -0.00004 0.00000 0.00116 0.00083 -2.41416 Y1 -0.81506 0.00062 0.00000 0.00005 0.00003 -0.81503 Z1 0.00000 -0.00003 0.00000 0.00426 0.00233 0.00233 X2 -4.67718 0.00101 0.00000 -0.00215 -0.00149 -4.67866 Y2 0.50854 -0.00004 0.00000 -0.00174 -0.00164 0.50690 Z2 0.26061 -0.00017 0.00000 -0.02601 -0.01896 0.24165 X3 -4.67684 0.00063 0.00000 -0.00225 -0.00141 -4.67825 Y3 3.19062 0.00009 0.00000 -0.00200 -0.00190 3.18871 Z3 0.26016 -0.00009 0.00000 -0.02519 -0.01792 0.24224 X4 -2.41284 -0.00017 0.00000 -0.00053 -0.00052 -2.41336 Y4 4.51075 -0.00048 0.00000 -0.00069 -0.00072 4.51003 Z4 -0.00152 0.00001 0.00000 0.00605 0.00457 0.00305 X5 -0.14372 -0.00063 0.00000 0.00277 0.00176 -0.14196 Y5 3.16486 0.00023 0.00000 0.00133 0.00118 3.16604 Z5 -0.26216 -0.00001 0.00000 0.03523 0.02475 -0.23741 X6 -0.14394 -0.00103 0.00000 0.00277 0.00160 -0.14234 Y6 0.52786 -0.00030 0.00000 0.00065 0.00049 0.52836 Z6 -0.26176 0.00002 0.00000 0.03480 0.02410 -0.23766 X7 -2.40658 0.00000 0.00000 0.00258 0.00211 -2.40447 Y7 -2.87171 0.00002 0.00000 -0.00011 -0.00013 -2.87184 Z7 -0.00531 0.00007 0.00000 0.00829 0.00615 0.00084 X8 -2.39842 -0.00017 0.00000 -0.00477 -0.00463 -2.40305 Y8 6.56733 0.00001 0.00000 -0.00045 -0.00048 6.56685 Z8 -0.00874 0.00010 0.00000 0.01213 0.01079 0.00205 X9 1.62670 0.00027 0.00000 0.00647 0.00481 1.63151 Y9 4.19212 0.00024 0.00000 0.00309 0.00284 4.19496 Z9 -0.47089 0.00005 0.00000 0.06323 0.04590 -0.42499 X10 1.62494 0.00033 0.00000 0.00789 0.00593 1.63087 Y10 -0.50115 -0.00024 0.00000 0.00038 0.00012 -0.50102 Z10 -0.47145 0.00008 0.00000 0.06388 0.04615 -0.42530 X11 -7.20540 0.00005 0.00000 -0.00514 -0.00354 -7.20894 Y11 -0.69936 0.00004 0.00000 -0.00327 -0.00303 -0.70239 Z11 0.54068 -0.00003 0.00000 -0.05166 -0.03481 0.50586 X12 -7.60698 -0.00026 0.00000 -0.01720 -0.02201 -7.62899 Y12 -2.01858 -0.00016 0.00000 0.04526 0.04566 -1.97292 Z12 -1.03803 -0.00022 0.00000 -0.09098 -0.07261 -1.11064 X13 -7.29379 -0.00005 0.00000 -0.00482 0.00325 -7.29053 Y13 -1.90550 -0.00051 0.00000 -0.05791 -0.05781 -1.96330 Z13 2.25275 0.00032 0.00000 -0.08857 -0.07149 2.18126 X14 -7.20659 0.00021 0.00000 -0.00342 -0.00149 -7.20808 Y14 4.39698 0.00000 0.00000 0.00149 0.00173 4.39872 Z14 0.54417 0.00011 0.00000 -0.05355 -0.03627 0.50789 X15 -7.29347 -0.00003 0.00000 -0.00404 0.00454 -7.28893 Y15 5.60110 0.00017 0.00000 0.05664 0.05674 5.65784 Z15 2.25978 0.00002 0.00000 -0.09273 -0.07501 2.18477 X16 -7.61437 -0.00005 0.00000 -0.00925 -0.01355 -7.62792 Y16 5.71964 0.00017 0.00000 -0.04897 -0.04857 5.67107 Z16 -1.02941 -0.00031 0.00000 -0.09694 -0.07792 -1.10733 X17 -9.39463 -0.00175 0.00000 0.00132 0.00391 -9.39072 Y17 1.84768 0.00000 0.00000 0.00038 0.00074 1.84841 Z17 0.67321 0.00097 0.00000 0.02261 0.04822 0.72143 X18 -10.92982 0.00063 0.00000 -0.06802 -0.07408 -11.00391 Y18 1.84486 0.00014 0.00000 0.00394 0.00459 1.84945 Z18 -1.59034 0.00091 0.00000 0.07159 0.10349 -1.48684 X19 -10.64008 0.00106 0.00000 0.08170 0.09398 -10.54610 Y19 1.84753 -0.00001 0.00000 -0.00007 0.00016 1.84769 Z19 3.11158 -0.00178 0.00000 0.05841 0.08856 3.20014 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 28 08:52:21 2016.