Entering Gaussian System, Link 0=g09 Initial command: /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1.exe /work/etsmei/dmendive/GalacEster3_B3LYP_631g2_FreqHP_S0_NoSymm_Geom5-182115/Gau-57618.inp -scrdir=/work/etsmei/dmendive/GalacEster3_B3LYP_631g2_FreqHP_S0_NoSymm_Geom5-182115/ Entering Link 1 = /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1.exe PID= 57620. 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: ES64L-G09RevD.01 24-Apr-2013 12-Apr-2014 ****************************************** %rwf=GalacEster3_B3LYP_631g2_FreqHP_S0_NoSymm_Geom5-182115.rwf,1024GB %Mem=8000MB %NprocShared=8 Will use up to 8 processors via shared memory. ------------------------------------- #P B3LYP/6-31G* # Freq=HPModes NoSymm ------------------------------------- 1/10=4,30=1,38=1/1,3; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=11,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Leave Link 1 at Sat Apr 12 08:13:03 2014, MaxMem= 1048576000 cpu: 0.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l101.exe) ---------------------------------------------------------------------- GalacEster3_bbb_AM1_BOMD_S0_MxPts500_StpSz27500_Micro0 GalacEster3_B3L YP_631g2_Opt_S0_NoSymm_Geom5.dat, no previous checkpoint file, 11/04/2 014 ---------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 6 -5.2747 -1.04608 0.41036 6 -3.25799 0.24414 0.48902 6 -3.41445 0.25534 2.00846 6 -4.90603 0.50322 2.32112 6 -5.75048 -0.43984 1.51022 1 -2.8033 1.07243 2.40265 1 -5.05948 0.30361 3.39215 1 -6.77291 -0.64038 1.80638 1 -3.66851 1.16771 0.07042 8 -3.99886 -0.8788 -0.06637 8 -1.93228 0.05126 0.12556 8 -2.935 -0.9294 2.61577 1 -3.47315 -1.66876 2.28755 8 -5.30267 1.83482 1.98588 1 -4.81902 2.44515 2.56762 6 -6.11605 -2.03783 -0.35436 8 -5.97083 -2.14424 -1.68853 8 -6.90659 -2.74845 0.22429 6 -5.36543 -1.1206 -2.50184 1 -5.57721 -0.12214 -2.10767 1 -4.28801 -1.2748 -2.58007 1 -5.83462 -1.2261 -3.48202 6 -0.29255 1.5879 -0.73479 6 0.88715 -0.4857 -0.2799 6 0.49817 -0.85191 -1.7222 6 -0.96928 -0.44569 -2.03585 6 -1.46456 0.66453 -1.08425 1 0.1365 1.96077 -1.67934 1 0.55809 -1.94358 -1.82183 1 -0.93817 -0.04352 -3.05371 1 -2.26919 1.24033 -1.54843 1 0.28437 -1.07537 0.41978 8 0.71346 0.89138 0.00698 8 2.23109 -0.85056 0.04796 8 1.33869 -0.2022 -2.66624 1 2.1362 -0.76202 -2.75705 8 -1.85356 -1.54652 -2.04895 1 -2.24966 -1.61726 -1.16138 6 -0.77045 2.79073 0.10379 8 0.12028 3.66059 0.58892 8 -1.95251 2.99168 0.293 6 1.54318 3.57072 0.37788 1 1.77885 3.26346 -0.64527 1 1.91344 4.584 0.54171 1 1.99081 2.88451 1.09775 6 4.24263 0.00274 1.02039 6 5.94283 -1.34142 0.02291 6 5.63024 -0.50312 -1.23631 6 4.12012 -0.40131 -1.48711 6 3.32207 0.05127 -0.21073 1 4.94925 0.83299 0.94304 1 6.08787 -1.00489 -2.10069 1 3.9828 0.34434 -2.27507 1 2.93846 1.06045 -0.33622 1 5.97667 -2.40855 -0.22387 8 4.95301 -1.23911 1.03286 8 7.1999 -0.89187 0.48201 1 7.39602 -1.34642 1.31665 8 6.10877 0.82694 -1.11383 1 6.95807 0.76883 -0.64137 8 3.62792 -1.648 -1.98401 1 3.11657 -2.03769 -1.24935 6 3.45991 0.28009 2.311 8 3.11462 -0.67095 3.18792 8 3.1649 1.43322 2.54357 6 3.17033 -2.088 2.94024 1 2.48458 -2.52135 3.67067 1 2.84034 -2.32408 1.92948 1 4.1802 -2.46762 3.10489 NAtoms= 69 NQM= 69 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 12 12 12 12 12 1 1 1 1 16 AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 NucSpn= 0 0 0 0 0 1 1 1 1 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 16 16 1 16 1 12 16 16 12 1 AtmWgt= 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 NucSpn= 0 0 1 0 1 0 0 0 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 AtZNuc= 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 6.0000000 8.0000000 8.0000000 6.0000000 1.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 1 12 12 12 12 12 1 1 1 AtmWgt= 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 0 0 0 0 0 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 1 1 16 16 16 1 16 1 12 16 AtmWgt= 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 12.0000000 15.9949146 NucSpn= 1 1 0 0 0 1 0 1 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 0.0000000 AtZNuc= 1.0000000 1.0000000 8.0000000 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 6.0000000 8.0000000 Atom 41 42 43 44 45 46 47 48 49 50 IAtWgt= 16 12 1 1 1 12 12 12 12 12 AtmWgt= 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 NucSpn= 0 0 1 1 1 0 0 0 0 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 AtZNuc= 8.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 Atom 51 52 53 54 55 56 57 58 59 60 IAtWgt= 1 1 1 1 1 16 16 1 16 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 1.0078250 15.9949146 1.0078250 NucSpn= 1 1 1 1 1 0 0 1 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 8.0000000 8.0000000 1.0000000 8.0000000 1.0000000 Atom 61 62 63 64 65 66 67 68 69 IAtWgt= 16 1 12 16 16 12 1 1 1 AtmWgt= 15.9949146 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 NucSpn= 0 1 0 0 0 0 1 1 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 2.7928460 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 AtZNuc= 8.0000000 1.0000000 6.0000000 8.0000000 8.0000000 6.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Sat Apr 12 08:13:03 2014, MaxMem= 1048576000 cpu: 0.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) 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 Leave Link 103 at Sat Apr 12 08:13:03 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l202.exe) Symmetry turned off by external request. Stoichiometry C21H30O18 Framework group C1[X(C21H30O18)] Deg. of freedom 201 Full point group C1 NOp 1 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.274695 -1.046079 0.410363 2 6 0 -3.257993 0.244142 0.489023 3 6 0 -3.414448 0.255342 2.008458 4 6 0 -4.906033 0.503222 2.321115 5 6 0 -5.750477 -0.439841 1.510215 6 1 0 -2.803304 1.072431 2.402652 7 1 0 -5.059478 0.303609 3.392148 8 1 0 -6.772907 -0.640381 1.806380 9 1 0 -3.668510 1.167709 0.070422 10 8 0 -3.998855 -0.878798 -0.066372 11 8 0 -1.932284 0.051258 0.125557 12 8 0 -2.935003 -0.929398 2.615768 13 1 0 -3.473146 -1.668757 2.287547 14 8 0 -5.302675 1.834818 1.985879 15 1 0 -4.819022 2.445146 2.567618 16 6 0 -6.116046 -2.037834 -0.354356 17 8 0 -5.970832 -2.144235 -1.688529 18 8 0 -6.906586 -2.748445 0.224288 19 6 0 -5.365432 -1.120596 -2.501839 20 1 0 -5.577206 -0.122140 -2.107668 21 1 0 -4.288015 -1.274799 -2.580069 22 1 0 -5.834620 -1.226100 -3.482015 23 6 0 -0.292554 1.587902 -0.734792 24 6 0 0.887147 -0.485702 -0.279898 25 6 0 0.498165 -0.851913 -1.722201 26 6 0 -0.969277 -0.445694 -2.035848 27 6 0 -1.464561 0.664529 -1.084253 28 1 0 0.136503 1.960769 -1.679339 29 1 0 0.558086 -1.943575 -1.821829 30 1 0 -0.938173 -0.043523 -3.053713 31 1 0 -2.269187 1.240329 -1.548432 32 1 0 0.284373 -1.075366 0.419777 33 8 0 0.713459 0.891378 0.006979 34 8 0 2.231087 -0.850563 0.047960 35 8 0 1.338693 -0.202200 -2.666240 36 1 0 2.136198 -0.762016 -2.757046 37 8 0 -1.853556 -1.546516 -2.048950 38 1 0 -2.249663 -1.617256 -1.161376 39 6 0 -0.770454 2.790726 0.103790 40 8 0 0.120281 3.660592 0.588922 41 8 0 -1.952511 2.991675 0.293000 42 6 0 1.543178 3.570718 0.377879 43 1 0 1.778849 3.263461 -0.645265 44 1 0 1.913442 4.583997 0.541711 45 1 0 1.990806 2.884508 1.097746 46 6 0 4.242632 0.002741 1.020391 47 6 0 5.942830 -1.341419 0.022905 48 6 0 5.630238 -0.503123 -1.236308 49 6 0 4.120125 -0.401307 -1.487106 50 6 0 3.322067 0.051273 -0.210732 51 1 0 4.949249 0.832987 0.943039 52 1 0 6.087869 -1.004893 -2.100691 53 1 0 3.982795 0.344336 -2.275067 54 1 0 2.938457 1.060453 -0.336222 55 1 0 5.976668 -2.408554 -0.223870 56 8 0 4.953009 -1.239112 1.032865 57 8 0 7.199902 -0.891873 0.482011 58 1 0 7.396024 -1.346420 1.316645 59 8 0 6.108772 0.826936 -1.113828 60 1 0 6.958071 0.768825 -0.641368 61 8 0 3.627924 -1.647995 -1.984010 62 1 0 3.116567 -2.037690 -1.249353 63 6 0 3.459911 0.280092 2.310998 64 8 0 3.114616 -0.670948 3.187916 65 8 0 3.164897 1.433219 2.543567 66 6 0 3.170330 -2.087996 2.940235 67 1 0 2.484576 -2.521349 3.670667 68 1 0 2.840343 -2.324076 1.929477 69 1 0 4.180204 -2.467615 3.104886 --------------------------------------------------------------------- Rotational constants (GHZ): 0.1787611 0.0491291 0.0469004 Leave Link 202 at Sat Apr 12 08:13:03 2014, MaxMem= 1048576000 cpu: 0.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l301.exe) Standard basis: 6-31G(d) (6D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. 645 basis functions, 1212 primitive gaussians, 645 cartesian basis functions 150 alpha electrons 150 beta electrons nuclear repulsion energy 5221.6438373934 Hartrees. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NAtoms= 69 NActive= 69 NUniq= 69 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Leave Link 301 at Sat Apr 12 08:13:03 2014, MaxMem= 1048576000 cpu: 0.4 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 645 RedAO= T EigKep= 1.00D-03 NBF= 645 NBsUse= 645 1.00D-06 EigRej= -1.00D+00 NBFU= 645 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 622 627 627 627 627 MxSgAt= 69 MxSgA2= 69. Leave Link 302 at Sat Apr 12 08:13:04 2014, MaxMem= 1048576000 cpu: 11.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sat Apr 12 08:13:04 2014, MaxMem= 1048576000 cpu: 0.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l401.exe) ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Harris En= -2172.10671815442 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Sat Apr 12 08:13:07 2014, MaxMem= 1048576000 cpu: 18.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l502.exe) Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 1275793 IEndB= 1275793 NGot= 1048576000 MDV= 1047733518 LenX= 1047733518 LenY= 1047316848 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 E= -2171.38074070663 DIIS: error= 1.66D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2171.38074070663 IErMin= 1 ErrMin= 1.66D-02 ErrMax= 1.66D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D+00 BMatP= 1.02D+00 IDIUse=3 WtCom= 8.34D-01 WtEn= 1.66D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.181 Goal= None Shift= 0.000 GapD= 0.181 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.41D-03 MaxDP=2.03D-01 OVMax= 2.55D-01 Cycle 2 Pass 0 IDiag 1: RMSU= 1.70D-03 CP: 9.94D-01 E= -2171.57586582246 Delta-E= -0.195125115832 Rises=F Damp=T DIIS: error= 1.12D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -2171.57586582246 IErMin= 2 ErrMin= 1.12D-02 ErrMax= 1.12D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-01 BMatP= 1.02D+00 IDIUse=3 WtCom= 8.88D-01 WtEn= 1.12D-01 Coeff-Com: 0.222D+00 0.778D+00 Coeff-En: 0.363D+00 0.637D+00 Coeff: 0.238D+00 0.762D+00 Gap= 0.229 Goal= None Shift= 0.000 RMSDP=1.07D-03 MaxDP=6.12D-02 DE=-1.95D-01 OVMax= 2.01D-01 Cycle 3 Pass 0 IDiag 1: RMSU= 9.28D-04 CP: 9.88D-01 6.90D-01 E= -2172.06015868161 Delta-E= -0.484292859143 Rises=F Damp=F DIIS: error= 1.00D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2172.06015868161 IErMin= 3 ErrMin= 1.00D-02 ErrMax= 1.00D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-01 BMatP= 1.67D-01 IDIUse=3 WtCom= 9.00D-01 WtEn= 1.00D-01 Coeff-Com: 0.672D-01 0.460D+00 0.473D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.604D-01 0.414D+00 0.526D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=7.04D-04 MaxDP=5.05D-02 DE=-4.84D-01 OVMax= 8.19D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 3.82D-04 CP: 9.92D-01 8.01D-01 3.98D-01 E= -2172.14172728989 Delta-E= -0.081568608282 Rises=F Damp=F DIIS: error= 4.36D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.14172728989 IErMin= 4 ErrMin= 4.36D-03 ErrMax= 4.36D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-02 BMatP= 1.27D-01 IDIUse=3 WtCom= 9.56D-01 WtEn= 4.36D-02 Coeff-Com: 0.869D-02 0.125D+00 0.343D+00 0.523D+00 Coeff-En: 0.000D+00 0.000D+00 0.223D+00 0.777D+00 Coeff: 0.831D-02 0.119D+00 0.338D+00 0.535D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=2.69D-04 MaxDP=2.03D-02 DE=-8.16D-02 OVMax= 3.08D-02 Cycle 5 Pass 0 IDiag 1: RMSU= 1.23D-04 CP: 9.92D-01 7.63D-01 5.49D-01 5.22D-01 E= -2172.16463632306 Delta-E= -0.022909033172 Rises=F Damp=F DIIS: error= 1.02D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2172.16463632306 IErMin= 5 ErrMin= 1.02D-03 ErrMax= 1.02D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-03 BMatP= 3.19D-02 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.02D-02 Coeff-Com: 0.847D-03 0.227D-01 0.134D+00 0.298D+00 0.545D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.839D-03 0.225D-01 0.133D+00 0.294D+00 0.549D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=7.41D-05 MaxDP=4.81D-03 DE=-2.29D-02 OVMax= 6.97D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 3.69D-05 CP: 9.91D-01 7.67D-01 5.56D-01 5.91D-01 5.34D-01 E= -2172.16609546351 Delta-E= -0.001459140446 Rises=F Damp=F DIIS: error= 2.65D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2172.16609546351 IErMin= 6 ErrMin= 2.65D-04 ErrMax= 2.65D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-04 BMatP= 1.91D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.65D-03 Coeff-Com: -0.214D-03 0.540D-03 0.403D-01 0.108D+00 0.292D+00 0.559D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.213D-03 0.538D-03 0.402D-01 0.108D+00 0.292D+00 0.560D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.02D-05 MaxDP=1.66D-03 DE=-1.46D-03 OVMax= 2.04D-03 Cycle 7 Pass 0 IDiag 1: RMSU= 1.20D-05 CP: 9.91D-01 7.67D-01 5.55D-01 5.97D-01 5.87D-01 CP: 6.03D-01 E= -2172.16619230747 Delta-E= -0.000096843964 Rises=F Damp=F DIIS: error= 1.28D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2172.16619230747 IErMin= 7 ErrMin= 1.28D-04 ErrMax= 1.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-05 BMatP= 1.41D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.28D-03 Coeff-Com: -0.121D-03-0.137D-02 0.158D-01 0.453D-01 0.145D+00 0.349D+00 Coeff-Com: 0.446D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.335D-01 Coeff-En: 0.967D+00 Coeff: -0.121D-03-0.137D-02 0.158D-01 0.452D-01 0.145D+00 0.349D+00 Coeff: 0.447D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=7.24D-06 MaxDP=6.27D-04 DE=-9.68D-05 OVMax= 8.52D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -2172.16623821178 Delta-E= -0.000045904309 Rises=F Damp=F DIIS: error= 7.20D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -2172.16623821178 IErMin= 1 ErrMin= 7.20D-05 ErrMax= 7.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.54D-06 BMatP= 7.54D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=7.24D-06 MaxDP=6.27D-04 DE=-4.59D-05 OVMax= 8.27D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.78D-05 CP: 1.00D+00 E= -2172.16623714747 Delta-E= 0.000001064312 Rises=F Damp=F DIIS: error= 9.75D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -2172.16623821178 IErMin= 1 ErrMin= 7.20D-05 ErrMax= 9.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-05 BMatP= 7.54D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.549D+00 0.451D+00 Coeff: 0.549D+00 0.451D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=6.10D-06 MaxDP=7.55D-04 DE= 1.06D-06 OVMax= 8.92D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 5.99D-06 CP: 1.00D+00 9.58D-01 E= -2172.16624296080 Delta-E= -0.000005813329 Rises=F Damp=F DIIS: error= 5.09D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -2172.16624296080 IErMin= 3 ErrMin= 5.09D-05 ErrMax= 5.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-06 BMatP= 7.54D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.185D-01 0.333D+00 0.649D+00 Coeff: 0.185D-01 0.333D+00 0.649D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=2.21D-06 MaxDP=2.56D-04 DE=-5.81D-06 OVMax= 3.19D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 9.14D-07 CP: 1.00D+00 9.80D-01 6.80D-01 E= -2172.16624485696 Delta-E= -0.000001896165 Rises=F Damp=F DIIS: error= 6.43D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -2172.16624485696 IErMin= 4 ErrMin= 6.43D-06 ErrMax= 6.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.39D-08 BMatP= 2.58D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.437D-02 0.179D+00 0.373D+00 0.453D+00 Coeff: -0.437D-02 0.179D+00 0.373D+00 0.453D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=4.96D-07 MaxDP=2.78D-05 DE=-1.90D-06 OVMax= 6.47D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.98D-07 CP: 1.00D+00 9.81D-01 6.83D-01 5.05D-01 E= -2172.16624493476 Delta-E= -0.000000077796 Rises=F Damp=F DIIS: error= 1.77D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -2172.16624493476 IErMin= 5 ErrMin= 1.77D-06 ErrMax= 1.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-09 BMatP= 9.39D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.309D-02 0.942D-01 0.197D+00 0.265D+00 0.447D+00 Coeff: -0.309D-02 0.942D-01 0.197D+00 0.265D+00 0.447D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=9.53D-08 MaxDP=8.00D-06 DE=-7.78D-08 OVMax= 2.01D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 7.17D-08 CP: 1.00D+00 9.81D-01 6.83D-01 5.13D-01 6.87D-01 E= -2172.16624493713 Delta-E= -0.000000002373 Rises=F Damp=F DIIS: error= 5.27D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -2172.16624493713 IErMin= 6 ErrMin= 5.27D-07 ErrMax= 5.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-10 BMatP= 3.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-02 0.311D-01 0.653D-01 0.940D-01 0.251D+00 0.560D+00 Coeff: -0.119D-02 0.311D-01 0.653D-01 0.940D-01 0.251D+00 0.560D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.00D-08 MaxDP=2.32D-06 DE=-2.37D-09 OVMax= 6.34D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 2.32D-08 CP: 1.00D+00 9.81D-01 6.83D-01 5.16D-01 7.28D-01 CP: 7.65D-01 E= -2172.16624493723 Delta-E= -0.000000000101 Rises=F Damp=F DIIS: error= 2.11D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -2172.16624493723 IErMin= 7 ErrMin= 2.11D-07 ErrMax= 2.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-11 BMatP= 2.54D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.298D-03 0.620D-02 0.129D-01 0.211D-01 0.862D-01 0.334D+00 Coeff-Com: 0.540D+00 Coeff: -0.298D-03 0.620D-02 0.129D-01 0.211D-01 0.862D-01 0.334D+00 Coeff: 0.540D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=1.10D-08 MaxDP=9.21D-07 DE=-1.01D-10 OVMax= 1.28D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 7.15D-09 CP: 1.00D+00 9.81D-01 6.83D-01 5.16D-01 7.32D-01 CP: 8.32D-01 7.13D-01 E= -2172.16624493757 Delta-E= -0.000000000336 Rises=F Damp=F DIIS: error= 8.42D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -2172.16624493757 IErMin= 8 ErrMin= 8.42D-08 ErrMax= 8.42D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.31D-12 BMatP= 4.11D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.655D-05-0.127D-02-0.281D-02-0.237D-02 0.116D-01 0.118D+00 Coeff-Com: 0.333D+00 0.544D+00 Coeff: 0.655D-05-0.127D-02-0.281D-02-0.237D-02 0.116D-01 0.118D+00 Coeff: 0.333D+00 0.544D+00 Gap= 0.208 Goal= None Shift= 0.000 RMSDP=3.46D-09 MaxDP=3.11D-07 DE=-3.36D-10 OVMax= 3.69D-07 SCF Done: E(RB3LYP) = -2172.16624494 A.U. after 15 cycles NFock= 15 Conv=0.35D-08 -V/T= 2.0087 KE= 2.153514062667D+03 PE=-1.553060515742D+04 EE= 5.983281012425D+03 Leave Link 502 at Sat Apr 12 08:15:37 2014, MaxMem= 1048576000 cpu: 1195.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l801.exe) DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 645 NBasis= 645 NAE= 150 NBE= 150 NFC= 0 NFV= 0 NROrb= 645 NOA= 150 NOB= 150 NVA= 495 NVB= 495 Leave Link 801 at Sat Apr 12 08:15:37 2014, MaxMem= 1048576000 cpu: 0.2 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1101.exe) Using compressed storage, NAtomX= 69. Will process 70 centers per pass. Leave Link 1101 at Sat Apr 12 08:15:38 2014, MaxMem= 1048576000 cpu: 11.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1102.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sat Apr 12 08:15:39 2014, MaxMem= 1048576000 cpu: 0.7 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 69. Integral derivatives from FoFJK, PRISM(SPDF). Do as many integral derivatives as possible in FoFJK. G2DrvN: MDV= 1048575344. G2DrvN: will do 70 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. FoFJK: IHMeth= 1 ICntrl= 3107 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 3107 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 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. Leave Link 1110 at Sat Apr 12 08:25:22 2014, MaxMem= 1048576000 cpu: 4659.3 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l1002.exe) Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 1048574661 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 72. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 72 NMatS0= 72 NMatT0= 0 NMatD0= 72 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FMM levels: 10 Number of levels for PrismC: 9 There are 210 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 210 vectors produced by pass 0 Test12= 7.42D-14 1.00D-09 XBig12= 1.83D+02 3.87D+00. AX will form 72 AO Fock derivatives at one time. 207 vectors produced by pass 1 Test12= 7.42D-14 1.00D-09 XBig12= 3.91D+01 1.18D+00. 207 vectors produced by pass 2 Test12= 7.42D-14 1.00D-09 XBig12= 3.51D-01 4.85D-02. 207 vectors produced by pass 3 Test12= 7.42D-14 1.00D-09 XBig12= 1.42D-03 3.22D-03. 207 vectors produced by pass 4 Test12= 7.42D-14 1.00D-09 XBig12= 2.52D-06 8.48D-05. 178 vectors produced by pass 5 Test12= 7.42D-14 1.00D-09 XBig12= 2.49D-09 2.78D-06. 13 vectors produced by pass 6 Test12= 7.42D-14 1.00D-09 XBig12= 2.07D-12 8.07D-08. 3 vectors produced by pass 7 Test12= 7.42D-14 1.00D-09 XBig12= 1.82D-15 2.70D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 1232 with 210 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 269.89 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. Leave Link 1002 at Sat Apr 12 09:08:34 2014, MaxMem= 1048576000 cpu: 20675.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.20451 -19.20242 -19.19882 -19.19573 -19.19245 Alpha occ. eigenvalues -- -19.19046 -19.19046 -19.18841 -19.18776 -19.18370 Alpha occ. eigenvalues -- -19.16572 -19.15893 -19.15855 -19.15830 -19.15760 Alpha occ. eigenvalues -- -19.14672 -19.13992 -19.13442 -10.33318 -10.32923 Alpha occ. eigenvalues -- -10.32340 -10.31481 -10.31041 -10.30758 -10.27962 Alpha occ. eigenvalues -- -10.27196 -10.27122 -10.27109 -10.26931 -10.26634 Alpha occ. eigenvalues -- -10.26077 -10.25635 -10.25498 -10.25331 -10.24949 Alpha occ. eigenvalues -- -10.24703 -10.24531 -10.24108 -10.20278 -1.11909 Alpha occ. eigenvalues -- -1.11315 -1.11119 -1.10099 -1.09858 -1.09551 Alpha occ. eigenvalues -- -1.06517 -1.05745 -1.04500 -1.03781 -1.03660 Alpha occ. eigenvalues -- -1.03345 -1.03193 -1.02760 -1.02629 -1.02410 Alpha occ. eigenvalues -- -1.02307 -1.01672 -0.82369 -0.81607 -0.80586 Alpha occ. eigenvalues -- -0.78573 -0.77403 -0.77290 -0.73783 -0.73528 Alpha occ. eigenvalues -- -0.72827 -0.69709 -0.69500 -0.69161 -0.67512 Alpha occ. eigenvalues -- -0.66464 -0.64876 -0.61091 -0.60133 -0.59777 Alpha occ. eigenvalues -- -0.58483 -0.57930 -0.57433 -0.57003 -0.56471 Alpha occ. eigenvalues -- -0.55830 -0.55392 -0.54750 -0.54347 -0.53424 Alpha occ. eigenvalues -- -0.53158 -0.52424 -0.51914 -0.51709 -0.51472 Alpha occ. eigenvalues -- -0.50659 -0.50079 -0.49235 -0.49006 -0.48654 Alpha occ. eigenvalues -- -0.48023 -0.47680 -0.47599 -0.47248 -0.47059 Alpha occ. eigenvalues -- -0.46720 -0.46228 -0.45835 -0.45193 -0.44668 Alpha occ. eigenvalues -- -0.44001 -0.43927 -0.43170 -0.42787 -0.42373 Alpha occ. eigenvalues -- -0.42221 -0.42155 -0.41892 -0.40978 -0.40513 Alpha occ. eigenvalues -- -0.39864 -0.39757 -0.39430 -0.39099 -0.38131 Alpha occ. eigenvalues -- -0.37616 -0.37569 -0.37242 -0.36699 -0.36194 Alpha occ. eigenvalues -- -0.35996 -0.35536 -0.35202 -0.34553 -0.34056 Alpha occ. eigenvalues -- -0.33720 -0.33138 -0.32833 -0.32353 -0.31708 Alpha occ. eigenvalues -- -0.30887 -0.30559 -0.30493 -0.30270 -0.29870 Alpha occ. eigenvalues -- -0.29809 -0.29605 -0.29132 -0.28746 -0.27902 Alpha occ. eigenvalues -- -0.27747 -0.27494 -0.26312 -0.25969 -0.25105 Alpha virt. eigenvalues -- -0.04316 -0.01371 -0.00552 0.03455 0.04310 Alpha virt. eigenvalues -- 0.04427 0.06150 0.06965 0.07385 0.07981 Alpha virt. eigenvalues -- 0.08358 0.08941 0.09717 0.09934 0.10137 Alpha virt. eigenvalues -- 0.10459 0.11371 0.11441 0.11527 0.11888 Alpha virt. eigenvalues -- 0.12010 0.12452 0.12953 0.13279 0.13454 Alpha virt. eigenvalues -- 0.13792 0.14126 0.14528 0.14927 0.15431 Alpha virt. eigenvalues -- 0.15659 0.15756 0.15996 0.16258 0.16458 Alpha virt. eigenvalues -- 0.16922 0.17260 0.17469 0.18131 0.18228 Alpha virt. eigenvalues -- 0.18469 0.18839 0.18984 0.19433 0.19959 Alpha virt. eigenvalues -- 0.20044 0.20163 0.20520 0.20965 0.21757 Alpha virt. eigenvalues -- 0.21878 0.22304 0.23217 0.23753 0.24401 Alpha virt. eigenvalues -- 0.24793 0.25090 0.25678 0.27034 0.27427 Alpha virt. eigenvalues -- 0.28538 0.29059 0.31261 0.31659 0.31678 Alpha virt. eigenvalues -- 0.32609 0.33399 0.34325 0.35298 0.36619 Alpha virt. eigenvalues -- 0.36983 0.38830 0.39472 0.40856 0.41939 Alpha virt. eigenvalues -- 0.45390 0.48028 0.48317 0.48499 0.49317 Alpha virt. eigenvalues -- 0.50007 0.50664 0.50895 0.51234 0.52055 Alpha virt. eigenvalues -- 0.52458 0.53141 0.53362 0.53800 0.54339 Alpha virt. eigenvalues -- 0.54944 0.55642 0.56073 0.56404 0.57363 Alpha virt. eigenvalues -- 0.57527 0.57859 0.57947 0.58323 0.58456 Alpha virt. eigenvalues -- 0.58697 0.59206 0.59730 0.59782 0.60219 Alpha virt. eigenvalues -- 0.60771 0.61842 0.62039 0.62601 0.62775 Alpha virt. eigenvalues -- 0.63726 0.63764 0.64648 0.65353 0.65885 Alpha virt. eigenvalues -- 0.66536 0.66638 0.67553 0.68035 0.68932 Alpha virt. eigenvalues -- 0.69430 0.69496 0.70046 0.70229 0.71721 Alpha virt. eigenvalues -- 0.71996 0.72572 0.73228 0.74004 0.74443 Alpha virt. eigenvalues -- 0.75422 0.75724 0.77040 0.77640 0.78411 Alpha virt. eigenvalues -- 0.78970 0.79432 0.79557 0.80373 0.80873 Alpha virt. eigenvalues -- 0.81154 0.81354 0.82071 0.82424 0.82957 Alpha virt. eigenvalues -- 0.83810 0.84265 0.84457 0.84720 0.84988 Alpha virt. eigenvalues -- 0.85587 0.85946 0.86554 0.86687 0.87059 Alpha virt. eigenvalues -- 0.87402 0.87536 0.88050 0.88700 0.88979 Alpha virt. eigenvalues -- 0.89136 0.89434 0.90009 0.90152 0.90854 Alpha virt. eigenvalues -- 0.91655 0.92047 0.92568 0.93328 0.94047 Alpha virt. eigenvalues -- 0.94753 0.94931 0.95844 0.96023 0.96297 Alpha virt. eigenvalues -- 0.96468 0.97177 0.97909 0.98724 0.99733 Alpha virt. eigenvalues -- 1.00159 1.01228 1.01810 1.02697 1.02954 Alpha virt. eigenvalues -- 1.03166 1.03915 1.05097 1.05131 1.06489 Alpha virt. eigenvalues -- 1.06893 1.07163 1.07549 1.07972 1.08318 Alpha virt. eigenvalues -- 1.08830 1.09407 1.09879 1.10905 1.11396 Alpha virt. eigenvalues -- 1.11887 1.12310 1.13246 1.13776 1.14028 Alpha virt. eigenvalues -- 1.15214 1.15394 1.16815 1.17149 1.17587 Alpha virt. eigenvalues -- 1.18262 1.18658 1.19841 1.20859 1.21455 Alpha virt. eigenvalues -- 1.23089 1.24380 1.24751 1.26018 1.26345 Alpha virt. eigenvalues -- 1.26842 1.27132 1.28374 1.29590 1.29873 Alpha virt. eigenvalues -- 1.31655 1.32806 1.33356 1.33798 1.34010 Alpha virt. eigenvalues -- 1.34891 1.35385 1.36208 1.36819 1.37694 Alpha virt. eigenvalues -- 1.38209 1.39423 1.40155 1.40861 1.41355 Alpha virt. eigenvalues -- 1.42566 1.44299 1.44426 1.44956 1.45894 Alpha virt. eigenvalues -- 1.46268 1.46352 1.47210 1.48228 1.49786 Alpha virt. eigenvalues -- 1.50647 1.51727 1.52061 1.52438 1.53196 Alpha virt. eigenvalues -- 1.53292 1.54484 1.55883 1.56400 1.56852 Alpha virt. eigenvalues -- 1.58091 1.58994 1.60953 1.61061 1.61657 Alpha virt. eigenvalues -- 1.62505 1.62668 1.63639 1.64175 1.64631 Alpha virt. eigenvalues -- 1.65757 1.65923 1.66721 1.67250 1.68160 Alpha virt. eigenvalues -- 1.68259 1.69746 1.70416 1.70433 1.72023 Alpha virt. eigenvalues -- 1.72697 1.73248 1.73785 1.73946 1.74816 Alpha virt. eigenvalues -- 1.75211 1.75657 1.75897 1.76484 1.77049 Alpha virt. eigenvalues -- 1.77320 1.77727 1.78703 1.79156 1.79636 Alpha virt. eigenvalues -- 1.80181 1.80499 1.81144 1.82238 1.82762 Alpha virt. eigenvalues -- 1.83000 1.84000 1.84847 1.85230 1.85804 Alpha virt. eigenvalues -- 1.86175 1.86920 1.87922 1.88379 1.88505 Alpha virt. eigenvalues -- 1.88715 1.90014 1.90546 1.90859 1.91909 Alpha virt. eigenvalues -- 1.91996 1.92745 1.93113 1.93979 1.94271 Alpha virt. eigenvalues -- 1.94913 1.95668 1.95782 1.96685 1.97621 Alpha virt. eigenvalues -- 1.98415 1.98742 1.99551 1.99932 2.00249 Alpha virt. eigenvalues -- 2.00808 2.01371 2.02124 2.03165 2.03671 Alpha virt. eigenvalues -- 2.04597 2.04872 2.05448 2.06541 2.07204 Alpha virt. eigenvalues -- 2.07930 2.08301 2.09332 2.09823 2.10580 Alpha virt. eigenvalues -- 2.11137 2.11844 2.12707 2.12989 2.13392 Alpha virt. eigenvalues -- 2.13888 2.14337 2.15933 2.16866 2.17911 Alpha virt. eigenvalues -- 2.18277 2.18655 2.19432 2.19889 2.21010 Alpha virt. eigenvalues -- 2.21245 2.21710 2.22883 2.23828 2.24408 Alpha virt. eigenvalues -- 2.25224 2.26280 2.26714 2.27171 2.27810 Alpha virt. eigenvalues -- 2.28415 2.29157 2.29953 2.30644 2.31327 Alpha virt. eigenvalues -- 2.31728 2.33194 2.34948 2.36738 2.37617 Alpha virt. eigenvalues -- 2.38066 2.38275 2.38522 2.39411 2.40887 Alpha virt. eigenvalues -- 2.43467 2.44971 2.45184 2.46050 2.46510 Alpha virt. eigenvalues -- 2.47111 2.48157 2.50473 2.50808 2.52280 Alpha virt. eigenvalues -- 2.52764 2.53149 2.54297 2.54539 2.54836 Alpha virt. eigenvalues -- 2.55511 2.55921 2.56501 2.56780 2.58468 Alpha virt. eigenvalues -- 2.60252 2.60754 2.61944 2.62340 2.63208 Alpha virt. eigenvalues -- 2.64009 2.64316 2.65122 2.65424 2.66733 Alpha virt. eigenvalues -- 2.67137 2.67896 2.68082 2.68719 2.71304 Alpha virt. eigenvalues -- 2.72047 2.73041 2.74376 2.77546 2.77998 Alpha virt. eigenvalues -- 2.78622 2.80336 2.80781 2.82086 2.83174 Alpha virt. eigenvalues -- 2.85132 2.86925 2.88591 2.89011 2.90133 Alpha virt. eigenvalues -- 2.90626 2.91236 2.93634 2.94951 2.95589 Alpha virt. eigenvalues -- 2.97582 2.98152 2.99262 2.99773 3.01193 Alpha virt. eigenvalues -- 3.01659 3.06524 3.08030 3.08513 3.10178 Alpha virt. eigenvalues -- 3.10939 3.12812 3.18302 3.19434 3.20022 Alpha virt. eigenvalues -- 3.25160 3.71421 3.74702 3.82659 3.86739 Alpha virt. eigenvalues -- 3.87995 3.90792 3.93052 3.94078 3.95436 Alpha virt. eigenvalues -- 4.00555 4.02984 4.04754 4.11547 4.15063 Alpha virt. eigenvalues -- 4.18095 4.22984 4.26907 4.27870 4.29617 Alpha virt. eigenvalues -- 4.30269 4.30531 4.33057 4.35761 4.36315 Alpha virt. eigenvalues -- 4.38387 4.39792 4.45488 4.48821 4.51231 Alpha virt. eigenvalues -- 4.54865 4.56317 4.59767 4.60825 4.62608 Alpha virt. eigenvalues -- 4.66023 4.68855 4.73687 4.91736 4.95600 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.283285 2 C 0.379399 3 C 0.043621 4 C 0.066674 5 C -0.186567 6 H 0.167376 7 H 0.149404 8 H 0.180306 9 H 0.184592 10 O -0.561602 11 O -0.519414 12 O -0.618989 13 H 0.403519 14 O -0.613596 15 H 0.399581 16 C 0.558951 17 O -0.437921 18 O -0.438781 19 C -0.237972 20 H 0.156260 21 H 0.193306 22 H 0.172380 23 C 0.035395 24 C 0.393914 25 C 0.026400 26 C 0.143876 27 C 0.034688 28 H 0.176910 29 H 0.147002 30 H 0.167627 31 H 0.170750 32 H 0.165364 33 O -0.519499 34 O -0.558710 35 O -0.666481 36 H 0.440046 37 O -0.642638 38 H 0.423357 39 C 0.638362 40 O -0.433455 41 O -0.465580 42 C -0.250653 43 H 0.154312 44 H 0.174965 45 H 0.230527 46 C 0.006923 47 C 0.330438 48 C 0.074028 49 C 0.095417 50 C 0.106953 51 H 0.192776 52 H 0.152398 53 H 0.168595 54 H 0.192812 55 H 0.147453 56 O -0.516373 57 O -0.634152 58 H 0.410192 59 O -0.644645 60 H 0.425249 61 O -0.660281 62 H 0.422993 63 C 0.617595 64 O -0.437399 65 O -0.459025 66 C -0.212956 67 H 0.172634 68 H 0.176365 69 H 0.161723 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.283285 2 C 0.563991 3 C 0.210997 4 C 0.216078 5 C -0.006262 10 O -0.561602 11 O -0.519414 12 O -0.215470 14 O -0.214016 16 C 0.558951 17 O -0.437921 18 O -0.438781 19 C 0.283974 23 C 0.212305 24 C 0.559278 25 C 0.173402 26 C 0.311503 27 C 0.205437 33 O -0.519499 34 O -0.558710 35 O -0.226435 37 O -0.219281 39 C 0.638362 40 O -0.433455 41 O -0.465580 42 C 0.309152 46 C 0.199699 47 C 0.477890 48 C 0.226426 49 C 0.264012 50 C 0.299764 56 O -0.516373 57 O -0.223960 59 O -0.219397 61 O -0.237288 63 C 0.617595 64 O -0.437399 65 O -0.459025 66 C 0.297766 APT charges: 1 1 C 0.382533 2 C 0.931004 3 C 0.308088 4 C 0.525939 5 C -0.212889 6 H -0.006367 7 H -0.086016 8 H 0.057747 9 H -0.001629 10 O -0.881228 11 O -0.870410 12 O -0.550179 13 H 0.247046 14 O -0.586880 15 H 0.242907 16 C 1.248783 17 O -0.818509 18 O -0.763767 19 C 0.461084 20 H -0.020221 21 H 0.032497 22 H -0.023143 23 C 0.371154 24 C 0.946206 25 C 0.285563 26 C 0.452890 27 C 0.422028 28 H -0.031434 29 H -0.036649 30 H -0.028232 31 H -0.020065 32 H -0.053786 33 O -0.765106 34 O -0.892420 35 O -0.687909 36 H 0.382650 37 O -0.671030 38 H 0.329636 39 C 1.149873 40 O -0.827977 41 O -0.790268 42 C 0.464910 43 H -0.027441 44 H -0.016642 45 H 0.055668 46 C 0.310746 47 C 0.899459 48 C 0.376646 49 C 0.383691 50 C 0.397095 51 H 0.013431 52 H -0.070957 53 H -0.023982 54 H 0.026768 55 H -0.075698 56 O -0.807619 57 O -0.693081 58 H 0.283836 59 O -0.619208 60 H 0.314517 61 O -0.672263 62 H 0.316935 63 C 1.136266 64 O -0.779178 65 O -0.779061 66 C 0.463436 67 H -0.013857 68 H 0.009385 69 H -0.025313 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.382533 2 C 0.929374 3 C 0.301721 4 C 0.439923 5 C -0.155143 10 O -0.881228 11 O -0.870410 12 O -0.303133 14 O -0.343973 16 C 1.248783 17 O -0.818509 18 O -0.763767 19 C 0.450218 23 C 0.339720 24 C 0.892419 25 C 0.248914 26 C 0.424658 27 C 0.401963 33 O -0.765106 34 O -0.892420 35 O -0.305258 37 O -0.341395 39 C 1.149873 40 O -0.827977 41 O -0.790268 42 C 0.476494 46 C 0.324176 47 C 0.823761 48 C 0.305689 49 C 0.359709 50 C 0.423864 56 O -0.807619 57 O -0.409245 59 O -0.304691 61 O -0.355328 63 C 1.136266 64 O -0.779178 65 O -0.779061 66 C 0.433651 Electronic spatial extent (au): = 23163.8677 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 7.2242 Y= -0.5573 Z= -0.6371 Tot= 7.2736 Quadrupole moment (field-independent basis, Debye-Ang): XX= -228.0699 YY= -230.5965 ZZ= -226.7168 XY= -31.2317 XZ= 4.3658 YZ= -12.5735 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3911 YY= -2.1355 ZZ= 1.7443 XY= -31.2317 XZ= 4.3658 YZ= -12.5735 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 503.6054 YYY= 53.8854 ZZZ= -79.1105 XYY= 142.0771 XXY= 79.5173 XXZ= 41.6039 XZZ= -48.4383 YZZ= 17.0515 YYZ= -5.6498 XYZ= -29.1985 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22187.6770 YYYY= -3480.9485 ZZZZ= -3720.8616 XXXY= -1775.6374 XXXZ= 529.8364 YYYX= -454.4632 YYYZ= -322.4346 ZZZX= -4.8501 ZZZY= -283.1658 XXYY= -4619.1280 XXZZ= -3880.4187 YYZZ= -1147.6946 XXYZ= -229.3132 YYXZ= 1.5967 ZZXY= -272.4954 N-N= 5.221643837393D+03 E-N=-1.553060512715D+04 KE= 2.153514062667D+03 Exact polarizability: 316.772 11.619 245.441 -11.681 11.009 247.456 Approx polarizability: 390.928 13.258 387.524 -22.031 11.245 368.690 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sat Apr 12 09:08:34 2014, MaxMem= 1048576000 cpu: 6.0 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. Leave Link 701 at Sat Apr 12 09:08:35 2014, MaxMem= 1048576000 cpu: 4.8 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sat Apr 12 09:08:35 2014, MaxMem= 1048576000 cpu: 0.1 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l703.exe) Compute integral second derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 100127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 100127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Sat Apr 12 09:17:26 2014, MaxMem= 1048576000 cpu: 4235.6 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l716.exe) Dipole = 2.84222756D+00-2.19264115D-01-2.50667453D-01 Polarizability= 3.16771616D+02 1.16187721D+01 2.45440896D+02 -1.16809796D+01 1.10091452D+01 2.47455528D+02 Full mass-weighted force constant matrix: Low frequencies --- -2.4043 -0.0010 -0.0007 -0.0003 2.3070 7.7637 Low frequencies --- 14.7243 17.8717 23.6718 Diagonal vibrational polarizability: 551.4249302 134.0322545 296.3756256 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 4 5 A A A A A Frequencies --- 14.6920 17.8315 23.6272 31.8032 43.1986 Reduced masses --- 6.4607 7.8048 7.9556 7.1614 6.9018 Force constants --- 0.0008 0.0015 0.0026 0.0043 0.0076 IR Intensities --- 1.9019 1.5464 0.2458 2.3889 1.3792 Coord Atom Element: 1 1 6 -0.03947 -0.04967 0.04189 -0.04414 -0.01615 2 1 6 0.04325 0.05204 0.01129 0.02340 -0.00465 3 1 6 0.00108 -0.03026 0.06261 0.02124 0.00676 1 2 6 -0.02387 0.00556 0.05155 0.00231 0.00247 2 2 6 0.01638 -0.04710 -0.00088 -0.06660 -0.03571 3 2 6 -0.02191 0.04615 -0.02090 -0.02094 -0.03375 1 3 6 -0.04958 0.01033 0.13242 0.02395 0.00080 2 3 6 0.08841 -0.11541 -0.02855 -0.02732 0.00727 3 3 6 -0.02511 0.04643 -0.01188 -0.01971 -0.03456 1 4 6 -0.05161 0.01996 0.15140 0.03851 0.00634 2 4 6 0.12843 -0.07649 -0.03374 0.05221 0.05923 3 4 6 -0.06569 0.06354 0.07877 -0.01535 -0.05282 1 5 6 -0.05175 -0.02474 0.10401 -0.01273 -0.00650 2 5 6 0.10517 0.01993 -0.01071 0.08209 0.03305 3 5 6 -0.03841 -0.00176 0.10182 0.00313 -0.01006 1 6 1 -0.04363 0.03988 0.15556 0.06571 0.02258 2 6 1 0.09630 -0.15723 -0.03746 -0.04826 0.00135 3 6 1 -0.05089 0.08778 -0.02897 -0.04213 -0.05725 1 7 1 -0.07622 0.01343 0.21154 0.03239 -0.00662 2 7 1 0.18092 -0.14648 -0.06168 0.07770 0.12388 3 7 1 -0.05946 0.04973 0.08228 -0.01126 -0.04280 1 8 1 -0.06124 -0.04222 0.11884 -0.02532 -0.00587 2 8 1 0.13683 0.07038 -0.01255 0.14787 0.04909 3 8 1 -0.04977 -0.02808 0.15158 0.00386 0.00365 1 9 1 -0.00848 0.03282 0.04066 0.01690 0.01579 2 9 1 0.00151 -0.01553 0.00955 -0.06595 -0.03854 3 9 1 -0.06976 0.08957 0.01326 -0.03198 -0.05142 1 10 8 -0.02649 -0.03097 0.01681 -0.03217 -0.01854 2 10 8 -0.00099 0.00039 0.01396 -0.06040 -0.03359 3 10 8 0.01910 -0.00106 -0.00300 0.01991 -0.00888 1 11 8 -0.01966 0.00034 0.03271 -0.00581 -0.00318 2 11 8 -0.01260 -0.06869 -0.00907 -0.10274 -0.06520 3 11 8 0.00340 0.03743 -0.08085 -0.04438 -0.04087 1 12 8 -0.08131 -0.03007 0.16704 -0.02606 -0.03552 2 12 8 0.10848 -0.16354 -0.04164 -0.03795 0.01154 3 12 8 0.03822 -0.01438 -0.06370 -0.00061 0.00145 1 13 1 -0.07483 -0.03660 0.14326 -0.03945 -0.06195 2 13 1 0.09995 -0.13216 -0.03351 -0.02400 0.01837 3 13 1 0.04702 -0.07413 -0.04315 -0.00970 0.02922 1 14 8 -0.02225 0.07442 0.13556 0.10429 0.04085 2 14 8 0.11964 -0.03665 -0.02423 0.06601 0.05016 3 14 8 -0.13576 0.15901 0.13630 -0.03728 -0.13293 1 15 1 -0.01454 0.08761 0.16271 0.17439 0.09651 2 15 1 0.13912 -0.09811 -0.04091 0.05519 0.07511 3 15 1 -0.16256 0.21225 0.13112 -0.08405 -0.20489 1 16 6 -0.04060 -0.10953 -0.00628 -0.10562 -0.02357 2 16 6 0.01988 0.15493 0.03335 0.05178 -0.01518 3 16 6 0.03287 -0.09743 0.08769 0.05300 0.03012 1 17 8 -0.01172 -0.07493 -0.06084 -0.05991 -0.11015 2 17 8 -0.05211 0.18825 0.03980 -0.05858 0.05834 3 17 8 0.04164 -0.09646 0.08099 0.06602 0.01407 1 18 8 -0.06781 -0.19426 0.00403 -0.19713 0.04862 2 18 8 0.06502 0.20543 0.04274 0.16645 -0.07665 3 18 8 0.05119 -0.15080 0.11343 0.06927 0.05211 1 19 6 0.02395 0.04839 -0.07871 0.03401 -0.18161 2 19 6 -0.10442 0.15459 0.03382 -0.16035 0.12311 3 19 6 0.00253 -0.04653 0.06051 0.00860 0.04305 1 20 1 0.03189 0.11725 -0.05026 0.08101 -0.18624 2 20 1 -0.08057 0.16405 0.03577 -0.11646 0.09352 3 20 1 -0.05357 -0.03347 0.07050 -0.07741 0.11620 1 21 1 0.02321 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-0.03818 0.03504 0.13104 -0.10289 3 61 8 -0.01079 0.04247 0.00634 -0.12430 0.03306 1 62 1 0.06454 0.04505 0.04718 0.03009 0.06011 2 62 1 0.02022 -0.03077 0.01544 0.08336 -0.08831 3 62 1 -0.01548 0.05666 -0.01289 -0.15205 0.03838 1 63 6 0.01468 0.02891 -0.13215 -0.01633 -0.03806 2 63 6 -0.11977 0.04883 -0.07835 0.06104 0.03432 3 63 6 0.03654 -0.00237 0.02633 -0.02995 -0.03383 1 64 8 0.06057 0.06406 -0.15276 -0.06565 -0.04269 2 64 8 -0.17480 0.05527 -0.11505 0.07752 0.04202 3 64 8 -0.00456 0.01863 -0.02110 -0.03284 -0.02803 1 65 8 -0.03334 0.00306 -0.17051 0.01225 -0.05111 2 65 8 -0.14307 0.04543 -0.09296 0.07150 0.03433 3 65 8 0.09036 -0.01844 0.04977 -0.04386 -0.04955 1 66 6 0.11912 0.09562 -0.10344 -0.08781 -0.00317 2 66 6 -0.16058 0.05270 -0.10592 0.07289 0.03920 3 66 6 -0.07092 0.04035 -0.06096 -0.01401 -0.00262 1 67 1 0.14894 0.11683 -0.12000 -0.12577 -0.00858 2 67 1 -0.22460 0.04716 -0.14653 0.09733 0.03516 3 67 1 -0.08090 0.05698 -0.10062 -0.03518 -0.01018 1 68 1 0.11372 0.08660 -0.05789 -0.05164 0.02431 2 68 1 -0.12850 0.02894 -0.08529 0.06824 0.01437 3 68 1 -0.07686 0.04880 -0.08068 -0.02436 -0.00571 1 69 1 0.13793 0.10735 -0.09947 -0.10227 0.00261 2 69 1 -0.12461 0.08030 -0.08326 0.05364 0.06700 3 69 1 -0.10402 0.03157 -0.03304 0.03154 0.02602 6 7 8 9 10 A A A A A Frequencies --- 46.9478 55.3742 59.1272 68.3301 78.7145 Reduced masses --- 6.0244 5.9003 5.9079 6.5143 6.0514 Force constants --- 0.0078 0.0107 0.0122 0.0179 0.0221 IR Intensities --- 0.5917 1.0310 0.3642 4.0529 6.1597 Coord Atom Element: 1 1 6 -0.00223 0.01171 0.03166 0.04829 0.02106 2 1 6 -0.00401 -0.03513 0.00283 -0.04279 0.00918 3 1 6 -0.00579 0.03322 0.00895 0.03166 0.00543 1 2 6 -0.01133 0.00890 0.02615 0.04636 0.00692 2 2 6 0.01620 -0.03747 0.00013 -0.07967 0.03595 3 2 6 0.05588 0.02168 0.05051 0.03628 -0.00405 1 3 6 -0.05122 -0.01659 -0.00066 0.03297 0.01437 2 3 6 -0.00128 0.03072 0.02222 0.01593 0.05449 3 3 6 0.05196 0.01892 0.04738 0.03226 -0.00314 1 4 6 -0.06261 -0.02624 -0.01177 0.02183 0.00783 2 4 6 -0.01488 0.03807 0.01312 0.04106 -0.00100 3 4 6 0.01384 -0.02288 0.01219 -0.02511 0.01768 1 5 6 -0.03409 -0.01017 0.00227 0.01725 0.01746 2 5 6 -0.01984 0.00118 0.02417 0.05120 -0.00294 3 5 6 -0.01084 0.00192 -0.01620 -0.03530 0.00967 1 6 1 -0.06563 -0.03096 -0.02008 0.01717 -0.01506 2 6 1 -0.00173 0.05353 0.03565 0.04477 0.08468 3 6 1 0.07513 -0.00573 0.04974 -0.00433 -0.02001 1 7 1 -0.08738 -0.04668 -0.03517 -0.01959 0.03193 2 7 1 -0.02204 0.09157 0.00013 0.06995 -0.03361 3 7 1 0.00886 -0.01614 0.00650 -0.02557 0.01524 1 8 1 -0.03662 -0.02213 -0.01568 -0.02451 0.01722 2 8 1 -0.03828 0.03017 0.05446 0.15898 -0.00753 3 8 1 -0.03208 -0.01810 -0.05716 -0.10463 0.00608 1 9 1 -0.00522 -0.00003 0.00915 -0.01535 -0.00049 2 9 1 0.02092 -0.06138 -0.01581 -0.13195 0.02736 3 9 1 0.05861 -0.02258 0.03093 -0.01885 -0.01747 1 10 8 0.00401 0.02848 0.05732 0.10424 0.02117 2 10 8 0.02152 -0.07048 -0.02599 -0.16055 0.02097 3 10 8 0.02240 0.06610 0.06441 0.12872 0.01236 1 11 8 -0.00425 0.01237 0.03220 0.04759 0.00424 2 11 8 0.02444 -0.03720 0.02152 -0.02927 0.03092 3 11 8 0.07908 0.03385 0.06248 0.02148 -0.00415 1 12 8 -0.06415 -0.02397 -0.00124 0.02399 0.06994 2 12 8 -0.00473 0.06340 0.03733 0.05786 0.08261 3 12 8 0.05506 0.08644 0.07674 0.11893 0.00819 1 13 1 -0.06644 0.01355 0.05837 0.16367 0.12955 2 13 1 -0.00122 0.03938 0.01745 0.00855 0.04960 3 13 1 0.05084 0.07902 0.02428 0.00231 -0.01496 1 14 8 -0.06713 -0.02519 -0.00772 0.06004 -0.04059 2 14 8 -0.01652 0.02018 0.01592 0.04104 -0.00470 3 14 8 0.01218 -0.09887 0.01925 -0.07365 0.06063 1 15 1 -0.09749 -0.03934 -0.03498 0.08280 -0.07532 2 15 1 -0.01705 0.05236 0.00959 0.04928 -0.00765 3 15 1 0.03801 -0.12080 0.04834 -0.10124 0.09230 1 16 6 0.03415 0.02618 0.04771 0.03517 0.03942 2 16 6 -0.01780 -0.01785 0.01676 0.01360 0.01110 3 16 6 -0.02910 -0.00130 -0.02468 -0.01971 -0.01460 1 17 8 0.07095 -0.09294 0.13280 0.12205 0.08861 2 17 8 -0.01753 0.18488 -0.01069 0.03214 0.00144 3 17 8 -0.02465 -0.03114 -0.01334 -0.01366 -0.00889 1 18 8 0.03182 0.13304 -0.00742 -0.04295 0.01983 2 18 8 -0.03158 -0.15384 0.04792 0.05052 0.01445 3 18 8 -0.04908 -0.02433 -0.06191 -0.08263 -0.03739 1 19 6 0.07841 -0.10527 0.15828 0.15827 0.07760 2 19 6 -0.01257 0.28921 -0.01321 0.06474 0.01283 3 19 6 -0.01323 0.09278 0.00098 0.05320 -0.00394 1 20 1 0.05998 -0.07542 0.15603 0.18500 0.06857 2 20 1 -0.01399 0.23787 -0.01234 0.04655 0.00867 3 20 1 -0.01960 0.24010 -0.00215 0.11513 0.00152 1 21 1 0.08122 -0.11035 0.15821 0.15343 0.07835 2 21 1 -0.00455 0.27481 -0.02219 0.03615 0.02145 3 21 1 0.01205 0.03866 0.02460 0.04842 -0.00555 1 22 1 0.10046 -0.13813 0.17861 0.16085 0.07716 2 22 1 -0.01900 0.43546 -0.00705 0.14464 0.01458 3 22 1 -0.02316 0.09312 -0.00965 0.04305 -0.00416 1 23 6 0.02308 -0.01092 0.00870 -0.04710 0.03629 2 23 6 -0.02840 -0.05078 0.00255 0.04861 -0.03901 3 23 6 0.03165 -0.01972 0.00751 -0.01817 0.00394 1 24 6 0.00611 0.02896 0.01128 -0.00456 -0.02040 2 24 6 -0.03712 -0.02384 -0.00048 0.07199 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-0.01905 0.00301 -0.00924 -0.06076 2 58 1 -0.01693 -0.11753 0.14756 -0.06291 0.02528 3 58 1 0.02769 0.00575 0.05820 -0.02570 0.04282 1 59 8 0.01406 0.07758 -0.00715 -0.01658 -0.02628 2 59 8 0.03492 0.00665 -0.01502 -0.02362 0.00894 3 59 8 0.05730 0.06872 -0.07546 0.00363 0.01499 1 60 1 0.00384 0.07025 -0.01604 -0.01089 -0.03405 2 60 1 0.01983 -0.03782 0.02752 -0.02848 0.01386 3 60 1 0.07406 0.07682 -0.05444 -0.00746 0.02953 1 61 8 0.01352 0.03033 0.02644 -0.02100 -0.00228 2 61 8 0.08771 0.10394 -0.07660 -0.04012 0.03202 3 61 8 -0.08958 -0.07658 0.00785 0.04770 -0.10471 1 62 1 0.02532 0.04179 0.03215 -0.03304 0.00034 2 62 1 0.03837 0.06243 -0.05913 -0.00485 -0.01000 3 62 1 -0.10741 -0.09034 0.02025 0.05795 -0.12445 1 63 6 -0.07506 0.00505 -0.05574 -0.06637 -0.09720 2 63 6 -0.02149 0.01558 0.02448 -0.05779 0.03223 3 63 6 -0.01979 -0.00519 -0.06454 -0.01965 -0.05072 1 64 8 -0.09731 -0.02911 -0.23947 0.02988 0.03671 2 64 8 -0.03459 0.01332 0.00175 -0.05814 0.08279 3 64 8 -0.04240 -0.02182 -0.16352 0.02036 0.05484 1 65 8 -0.10208 0.02399 0.03666 -0.19755 -0.22391 2 65 8 -0.02810 0.01915 0.03847 -0.08104 0.02036 3 65 8 -0.02205 0.00241 -0.01236 -0.07577 -0.15288 1 66 6 -0.05094 -0.03884 -0.23551 0.12842 0.15786 2 66 6 -0.03248 0.01380 0.00693 -0.06153 0.06610 3 66 6 -0.04414 -0.02803 -0.19105 0.06527 0.18047 1 67 1 -0.06392 -0.06189 -0.32656 0.20252 0.24661 2 67 1 -0.05211 0.01797 0.00319 -0.09025 0.06658 3 67 1 -0.06797 -0.04720 -0.27887 0.11784 0.26387 1 68 1 -0.00983 -0.01471 -0.12251 0.08809 0.11524 2 68 1 -0.03875 0.02281 0.03659 -0.12138 -0.05622 3 68 1 -0.05592 -0.03770 -0.23339 0.09133 0.22154 1 69 1 -0.04646 -0.04699 -0.26041 0.16581 0.20445 2 69 1 -0.00627 0.00238 -0.01262 0.01888 0.17680 3 69 1 -0.01041 -0.00340 -0.08080 0.01797 0.14711 11 12 13 14 15 A A A A A Frequencies --- 84.0322 88.6054 95.7302 97.0456 104.0904 Reduced masses --- 6.7061 6.6210 7.1609 7.6038 8.4751 Force constants --- 0.0279 0.0306 0.0387 0.0422 0.0541 IR Intensities --- 1.6446 1.1776 0.8256 0.8955 6.9638 Coord Atom Element: 1 1 6 -0.02421 0.03721 0.00890 -0.02097 0.02308 2 1 6 0.08483 0.06106 -0.01954 0.04360 0.09479 3 1 6 -0.03975 -0.02142 0.01050 -0.00948 -0.03352 1 2 6 0.00135 0.07633 0.00469 -0.01442 0.01192 2 2 6 0.05907 -0.03830 -0.01538 0.03842 0.11598 3 2 6 0.03149 0.06449 -0.01426 0.03412 -0.06665 1 3 6 -0.02855 0.04947 0.01710 -0.03744 0.05620 2 3 6 -0.06909 -0.12696 -0.00610 -0.00965 0.08948 3 3 6 0.03041 0.06048 -0.01328 0.03368 -0.06558 1 4 6 -0.01572 0.06479 0.02009 -0.03845 0.06470 2 4 6 0.01527 0.06861 -0.00263 0.00757 0.03330 3 4 6 0.00921 -0.03368 -0.00820 0.02182 0.00881 1 5 6 -0.02013 0.02351 0.01825 -0.03262 0.05536 2 5 6 0.03066 0.11510 -0.02220 0.02236 0.03019 3 5 6 -0.00513 -0.05462 0.01604 -0.00200 0.01687 1 6 1 0.03195 0.14349 0.02113 -0.02437 0.04856 2 6 1 -0.15470 -0.23551 -0.00399 -0.03778 0.10095 3 6 1 0.11522 0.14107 -0.02369 0.07175 -0.07977 1 7 1 -0.04872 -0.04351 0.02388 -0.04871 0.12214 2 7 1 0.02190 0.13679 0.02816 -0.01771 -0.01443 3 7 1 0.00558 -0.03704 -0.00214 0.01586 0.00877 1 8 1 0.00740 0.01310 0.02185 -0.02566 0.08648 2 8 1 -0.04918 0.14736 -0.02379 -0.00794 -0.04097 3 8 1 0.03434 -0.06818 0.02725 0.00130 0.07616 1 9 1 0.07200 0.09019 0.00486 0.00843 0.06407 2 9 1 0.12322 -0.00360 -0.01707 0.06033 0.14567 3 9 1 0.10781 0.12895 -0.01779 0.06148 -0.04559 1 10 8 -0.06101 0.04786 0.00280 -0.02908 -0.02331 2 10 8 0.16190 0.01562 -0.01803 0.07365 0.17201 3 10 8 -0.09563 0.00401 -0.00240 -0.01458 -0.10375 1 11 8 0.00289 0.06202 0.00211 -0.01019 -0.00260 2 11 8 0.02067 -0.03088 -0.02002 0.03037 0.03520 3 11 8 0.04661 0.03601 -0.01853 0.03758 -0.06909 1 12 8 -0.14422 -0.14796 0.02197 -0.08050 0.13202 2 12 8 -0.16289 -0.23094 -0.00224 -0.04264 0.09290 3 12 8 -0.06045 0.01062 -0.01021 0.00452 -0.11644 1 13 1 -0.35164 -0.30438 0.00236 -0.14223 0.05880 2 13 1 -0.05868 -0.12266 -0.00067 -0.00807 0.09691 3 13 1 0.04379 0.02327 0.01813 0.02754 -0.00651 1 14 8 0.05785 0.27323 0.01862 -0.02516 0.01199 2 14 8 0.03426 0.10722 -0.01207 0.01833 0.03640 3 14 8 0.00249 -0.12795 -0.04708 0.05439 0.08623 1 15 1 0.10127 0.36826 0.02730 -0.01991 0.05911 2 15 1 0.01189 0.07483 0.00647 -0.00077 0.02426 3 15 1 -0.00974 -0.17234 -0.07353 0.07001 0.05988 1 16 6 0.01607 0.08994 -0.00574 0.01315 0.08386 2 16 6 0.00427 0.00114 -0.00304 0.00454 0.03558 3 16 6 0.01403 0.00073 0.00595 0.00140 -0.01929 1 17 8 -0.05746 0.11578 -0.06608 0.00047 0.05647 2 17 8 -0.02024 -0.02324 0.05669 -0.00202 0.04695 3 17 8 0.01053 0.00670 -0.00560 0.00185 -0.02346 1 18 8 0.11218 0.14071 0.01849 0.05389 0.16895 2 18 8 -0.05105 -0.04156 -0.02945 -0.02803 -0.04372 3 18 8 0.07867 0.01663 0.00659 0.01757 -0.00075 1 19 6 -0.08793 0.05759 0.01181 -0.00410 0.06413 2 19 6 -0.05210 0.00298 0.03002 -0.01278 0.01423 3 19 6 -0.05165 -0.00588 0.02070 -0.01507 -0.05794 1 20 1 -0.12167 0.03387 0.05569 -0.02048 0.06268 2 20 1 -0.03412 -0.00637 0.03888 -0.00642 0.03194 3 20 1 -0.11649 0.00472 0.02170 -0.04026 -0.10474 1 21 1 -0.08189 0.06045 0.00596 -0.00145 0.06438 2 21 1 -0.02185 0.03688 -0.02821 -0.00334 0.00353 3 21 1 -0.03348 -0.03063 0.04904 0.00211 -0.03549 1 22 1 -0.07932 0.03710 0.03287 0.00755 0.07490 2 22 1 -0.13444 -0.00846 0.06132 -0.04263 -0.03052 3 22 1 -0.04655 0.00515 0.00747 -0.01734 -0.05839 1 23 6 0.00368 -0.00375 0.01360 -0.03810 -0.01800 2 23 6 0.02679 -0.01392 -0.00935 0.03249 -0.01100 3 23 6 0.01508 -0.00366 0.04533 -0.04955 -0.06478 1 24 6 0.04478 -0.04422 0.00543 0.01928 -0.01410 2 24 6 0.04861 -0.02881 -0.00613 0.05280 -0.01143 3 24 6 0.02498 -0.00021 0.01601 -0.08105 -0.01891 1 25 6 0.01754 -0.03233 0.08651 -0.02439 0.03327 2 25 6 -0.00647 -0.00009 0.12818 0.00028 -0.03652 3 25 6 0.04970 -0.01379 -0.03327 -0.04992 -0.01971 1 26 6 0.01413 -0.03105 0.05429 -0.04393 0.01645 2 26 6 -0.01643 0.00189 0.00727 -0.01930 -0.11960 3 26 6 0.05869 -0.00601 0.00085 0.01260 -0.00499 1 27 6 0.01386 -0.00650 0.01777 -0.02879 0.01174 2 27 6 0.00168 -0.01297 0.00067 -0.00252 -0.03530 3 27 6 0.03901 0.01601 -0.00055 0.00987 -0.08777 1 28 1 -0.03547 0.01654 0.07894 -0.13022 -0.02801 2 28 1 0.04028 -0.03600 -0.03787 0.07428 0.06122 3 28 1 0.00183 -0.00258 0.06481 -0.07548 -0.03874 1 29 1 0.01104 -0.02272 0.19861 -0.02797 0.08878 2 29 1 -0.01096 0.00276 0.14965 -0.00371 -0.03246 3 29 1 0.09431 -0.03904 -0.17580 -0.01290 -0.02507 1 30 1 0.00102 -0.03631 -0.02306 -0.10020 -0.04955 2 30 1 -0.03717 0.01603 -0.02529 -0.03895 -0.23659 3 30 1 0.04982 -0.00042 -0.01475 0.00259 -0.05312 1 31 1 0.01430 -0.03554 0.02380 -0.04263 0.02147 2 31 1 -0.01064 -0.02027 0.00276 -0.02061 -0.06105 3 31 1 0.02376 0.05912 -0.00740 0.01118 -0.14012 1 32 1 0.06202 -0.05664 -0.01957 0.01276 -0.05347 2 32 1 0.07475 -0.03857 -0.07972 0.10199 0.01869 3 32 1 0.06206 -0.02042 -0.06777 -0.04392 -0.02681 1 33 8 0.05422 -0.03819 -0.05105 0.06397 0.00320 2 33 8 0.06045 -0.03179 -0.03071 0.07367 0.00094 3 33 8 -0.02023 0.02221 0.11925 -0.14824 -0.08275 1 34 8 0.05280 -0.05189 -0.01425 0.01102 -0.03549 2 34 8 0.04749 -0.02877 -0.01134 0.02295 -0.00018 3 34 8 -0.00551 0.01686 0.05924 -0.09405 0.05939 1 35 8 0.00930 -0.04110 0.06496 -0.06192 -0.00406 2 35 8 -0.04972 0.03100 0.33169 -0.03136 0.01410 3 35 8 0.01221 0.00039 0.07922 -0.10325 -0.01751 1 36 1 0.00843 -0.03980 0.01289 -0.02262 -0.00183 2 36 1 -0.05228 0.03531 0.29089 0.01446 0.02403 3 36 1 0.02485 -0.01706 -0.08837 -0.05024 -0.04750 1 37 8 0.01963 -0.03493 0.15494 -0.02664 0.07251 2 37 8 -0.02138 0.00520 -0.07450 -0.03528 -0.16813 3 37 8 0.09491 -0.01796 0.09498 0.08288 0.18236 1 38 1 0.00949 -0.02345 0.15141 -0.01231 0.05344 2 38 1 0.01871 -0.01792 -0.01788 0.00422 -0.01395 3 38 1 0.09338 -0.01490 0.09801 0.09220 0.18641 1 39 6 -0.02449 0.00751 -0.00911 -0.03931 -0.04728 2 39 6 0.02259 0.00413 0.02203 -0.00692 -0.11734 3 39 6 0.01335 -0.02523 -0.01683 0.01157 0.07540 1 40 8 -0.05307 0.01903 -0.02291 -0.04522 -0.06188 2 40 8 0.02686 -0.01522 0.06475 -0.02008 -0.11503 3 40 8 0.05374 -0.01117 -0.06705 0.04456 0.09454 1 41 8 -0.03316 0.00833 -0.01377 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-0.03425 1 48 6 0.05783 -0.08537 -0.02848 0.08887 -0.07993 2 48 6 -0.03727 0.03533 -0.13659 -0.03291 0.02115 3 48 6 -0.00028 -0.01416 -0.03315 0.01933 -0.01307 1 49 6 0.06126 -0.08506 -0.03348 0.08561 -0.07945 2 49 6 -0.02328 0.02872 -0.10474 -0.00662 0.00223 3 49 6 -0.01675 0.00335 0.00296 -0.02681 0.02205 1 50 6 0.06218 -0.07033 -0.00130 0.04674 -0.04053 2 50 6 0.02831 -0.00754 -0.04394 -0.00827 -0.00064 3 50 6 -0.03720 0.02418 0.00199 -0.04308 0.04176 1 51 1 0.00842 -0.04142 0.00185 0.10658 -0.03548 2 51 1 0.07528 -0.02473 -0.02576 -0.19484 0.01834 3 51 1 0.03985 -0.01763 0.00555 -0.00382 0.01464 1 52 1 0.06163 -0.08671 -0.07496 0.09489 -0.08321 2 52 1 -0.05545 0.05515 -0.24124 -0.06357 0.04133 3 52 1 0.01201 -0.02618 0.00254 0.04053 -0.02653 1 53 1 0.07488 -0.10132 0.00951 0.13748 -0.11313 2 53 1 -0.04864 0.04615 -0.09013 0.01278 -0.00237 3 53 1 -0.04337 0.02295 0.00902 -0.01794 0.02356 1 54 1 0.07222 -0.08649 0.01356 0.09310 -0.04402 2 54 1 0.02873 -0.01180 -0.04070 0.01216 -0.00181 3 54 1 -0.06833 0.04648 -0.02375 -0.02445 0.04889 1 55 1 -0.04184 -0.05686 0.17377 0.28387 -0.08581 2 55 1 -0.02901 0.01826 -0.00758 0.00370 0.00724 3 55 1 0.03659 -0.05410 0.16245 0.06608 -0.04666 1 56 8 0.06299 -0.06512 -0.00217 -0.11470 -0.00132 2 56 8 0.06970 -0.02302 -0.02333 -0.19156 0.01863 3 56 8 0.03270 -0.02161 0.01744 -0.09503 0.01579 1 57 8 0.07393 -0.07508 -0.03327 -0.09779 -0.01755 2 57 8 -0.09423 0.02314 0.21326 0.22188 -0.02687 3 57 8 -0.03241 -0.02959 0.05905 0.28253 -0.09327 1 58 1 0.05348 -0.05940 0.02481 -0.10436 0.00485 2 58 1 -0.07181 0.00462 0.27316 0.17390 -0.02466 3 58 1 -0.01547 -0.04336 0.07794 0.25789 -0.09730 1 59 8 0.07932 -0.09952 -0.02453 0.09491 -0.10174 2 59 8 -0.04536 0.03932 -0.12184 -0.03049 0.02800 3 59 8 -0.00386 0.00319 -0.21951 -0.02713 0.00083 1 60 1 0.08131 -0.09273 -0.02991 0.05211 -0.08370 2 60 1 -0.06194 0.04211 -0.04897 0.00223 0.03173 3 60 1 -0.00925 -0.00877 -0.20235 0.05227 -0.03096 1 61 8 0.04847 -0.07914 -0.11955 0.05926 -0.07323 2 61 8 -0.03504 0.03533 -0.06537 0.02921 -0.01115 3 61 8 0.02497 -0.01980 0.00086 -0.08259 0.04851 1 62 1 0.03227 -0.06770 -0.14420 0.09464 -0.08842 2 62 1 0.00222 0.01479 -0.03403 -0.02141 0.01317 3 62 1 0.03367 -0.02237 -0.00050 -0.08662 0.05140 1 63 6 -0.10092 0.00725 -0.03533 0.07098 -0.00614 2 63 6 -0.01153 0.01697 -0.03507 -0.05297 0.00572 3 63 6 -0.07804 0.03642 -0.01750 -0.01304 0.03933 1 64 8 -0.09721 0.01773 -0.04738 0.16996 -0.02754 2 64 8 -0.03064 0.03580 -0.04090 -0.00428 -0.00010 3 64 8 -0.09723 0.06027 -0.02787 0.08100 0.02480 1 65 8 -0.24968 0.05906 -0.06620 0.09129 0.02197 2 65 8 -0.03991 0.02923 -0.04127 -0.03939 0.00935 3 65 8 -0.12761 0.04349 -0.02861 -0.05920 0.05833 1 66 6 0.12856 -0.05784 0.01643 -0.02475 -0.06170 2 66 6 -0.03488 0.03439 -0.04381 -0.01092 0.00365 3 66 6 -0.01748 0.04968 0.00371 0.06804 -0.00422 1 67 1 0.17588 -0.05667 0.02388 -0.01898 -0.07398 2 67 1 -0.09633 0.06108 -0.05533 0.06514 0.00477 3 67 1 -0.00959 0.06650 0.00387 0.11870 -0.01511 1 68 1 0.18771 -0.09791 0.04028 -0.13347 -0.06540 2 68 1 -0.14149 0.05751 -0.08043 0.03633 0.03306 3 68 1 -0.01211 0.05727 0.00466 0.09145 -0.00959 1 69 1 0.18076 -0.07030 0.02952 -0.05759 -0.07094 2 69 1 0.12524 -0.01338 0.00119 -0.13607 -0.02376 3 69 1 0.02743 0.01747 0.02692 -0.01792 -0.00943 16 17 18 19 20 A A A A A Frequencies --- 116.8073 119.9842 127.3167 134.7941 143.9222 Reduced masses --- 5.8882 5.6609 5.9555 4.8077 5.3378 Force constants --- 0.0473 0.0480 0.0569 0.0515 0.0651 IR Intensities --- 1.7106 9.3791 3.8802 1.6919 3.2573 Coord Atom Element: 1 1 6 -0.06300 0.00478 0.00728 -0.03328 -0.03733 2 1 6 0.08370 -0.01517 0.02727 0.01106 -0.00076 3 1 6 -0.03964 0.01612 0.04950 0.04799 0.03110 1 2 6 -0.03022 -0.00113 0.00583 -0.02544 -0.02392 2 2 6 -0.01043 -0.00307 0.07000 0.01940 -0.00813 3 2 6 -0.01954 0.01690 0.00983 0.01051 -0.00317 1 3 6 -0.04037 -0.00013 0.02738 -0.01478 -0.02856 2 3 6 0.03297 -0.01542 0.02107 -0.00703 -0.00907 3 3 6 -0.02023 0.01764 0.01345 0.01450 -0.00017 1 4 6 -0.04109 -0.00070 0.03377 -0.01082 -0.02635 2 4 6 0.04637 -0.00312 0.00655 0.00886 0.00425 3 4 6 0.00818 0.00318 0.03776 0.02974 0.01545 1 5 6 -0.09842 0.00617 0.05610 -0.01468 -0.03436 2 5 6 0.20611 -0.02710 -0.10875 -0.03310 -0.00314 3 5 6 -0.12417 0.02354 0.14732 0.08050 0.03309 1 6 1 -0.03857 0.00539 0.03685 0.00421 -0.01344 2 6 1 0.03310 -0.02332 0.01318 -0.02762 -0.02505 3 6 1 -0.02506 0.02585 0.01616 0.02821 0.00983 1 7 1 -0.02528 -0.01217 0.06116 0.00654 -0.00698 2 7 1 -0.17596 0.03995 0.14542 0.06532 0.00708 3 7 1 -0.02867 0.00907 0.06610 0.04208 0.01870 1 8 1 -0.13811 0.00944 0.10784 0.00459 -0.02997 2 8 1 0.30972 -0.03622 -0.23548 -0.07659 -0.01110 3 8 1 -0.18620 0.02817 0.23783 0.11787 0.04383 1 9 1 -0.03946 -0.00856 0.08685 0.00573 -0.00207 2 9 1 -0.02801 -0.00122 0.12506 0.04442 0.00203 3 9 1 -0.05452 0.02802 0.06004 0.03623 -0.00422 1 10 8 -0.01071 0.00049 -0.06971 -0.06385 -0.04589 2 10 8 -0.04300 -0.00102 0.17110 0.06234 0.00677 3 10 8 0.04544 0.01048 -0.07187 -0.00548 0.00831 1 11 8 -0.03295 -0.00172 -0.01254 -0.03471 -0.02277 2 11 8 -0.03459 0.01225 -0.02449 -0.02090 -0.03612 3 11 8 -0.02616 0.00497 -0.00698 -0.02044 -0.01302 1 12 8 -0.04786 -0.01710 0.03986 -0.04336 -0.05988 2 12 8 0.03372 -0.02347 0.01209 -0.02901 -0.02621 3 12 8 -0.01034 0.01448 -0.01414 -0.00625 -0.00775 1 13 1 0.12802 -0.05727 -0.13909 -0.11047 -0.07590 2 13 1 -0.00243 -0.00914 0.05205 -0.00059 -0.01030 3 13 1 -0.21452 0.04767 0.18689 0.03947 -0.01698 1 14 8 0.00693 0.00598 -0.02083 -0.02469 -0.03965 2 14 8 0.13240 -0.01552 -0.05110 -0.01171 -0.00005 3 14 8 0.31774 -0.05738 -0.14220 -0.03901 0.01856 1 15 1 0.01734 0.00182 -0.00452 -0.01160 -0.04554 2 15 1 -0.02534 0.00923 0.05205 0.02584 0.00417 3 15 1 0.47247 -0.07950 -0.26258 -0.08875 0.01896 1 16 6 0.03651 -0.00204 0.03813 0.01320 -0.00733 2 16 6 -0.02073 0.00037 0.03755 0.00221 -0.01238 3 16 6 -0.00919 0.00398 0.01389 0.01985 0.02078 1 17 8 0.13544 0.00899 0.19662 0.22210 0.14687 2 17 8 -0.08020 0.00704 -0.02157 -0.06925 -0.06553 3 17 8 0.00420 0.00498 0.03461 0.04627 0.03993 1 18 8 0.10236 -0.02035 -0.03150 -0.06003 -0.06003 2 18 8 -0.08851 0.01124 0.07118 0.03238 0.01160 3 18 8 -0.00551 -0.00768 -0.04044 -0.04526 -0.02381 1 19 6 -0.04049 0.01803 0.01442 -0.04925 -0.07852 2 19 6 0.02612 0.00846 0.07038 0.10603 0.09108 3 19 6 0.00799 0.01276 0.00867 0.05989 0.06703 1 20 1 -0.12842 0.02655 -0.08215 -0.18472 -0.19703 2 20 1 -0.01574 0.00729 0.03809 0.03701 0.02801 3 20 1 0.06783 0.02002 0.03535 0.15984 0.16191 1 21 1 -0.02781 0.01635 0.02701 -0.03117 -0.06180 2 21 1 0.14735 -0.00118 0.19969 0.29352 0.25194 3 21 1 -0.06319 0.01154 -0.06095 -0.05663 -0.02491 1 22 1 -0.08670 0.01658 -0.03643 -0.12919 -0.13783 2 22 1 0.02212 0.01983 0.02631 0.10430 0.10107 3 22 1 0.03023 0.01219 0.03686 0.09737 0.09374 1 23 6 -0.00451 -0.02737 0.01864 -0.04702 -0.00848 2 23 6 -0.04362 0.01374 -0.04956 -0.00326 0.00097 3 23 6 0.03211 -0.04380 0.06934 -0.04623 0.00399 1 24 6 -0.00575 -0.01730 -0.01222 -0.00674 0.03036 2 24 6 -0.05047 0.01738 -0.07642 0.01662 0.03584 3 24 6 0.00861 -0.05362 0.05297 -0.04899 0.00836 1 25 6 0.00499 -0.02445 -0.02059 -0.00539 0.07519 2 25 6 0.00154 0.01177 -0.03740 0.01694 0.04712 3 25 6 -0.00984 -0.05007 0.04345 -0.05195 0.00194 1 26 6 0.01013 -0.03877 0.00006 -0.02223 0.06464 2 26 6 0.01590 -0.00046 -0.00059 -0.00048 0.00197 3 26 6 -0.03175 -0.01546 0.00654 -0.03454 -0.00338 1 27 6 -0.00851 -0.02893 0.01103 -0.04049 0.00637 2 27 6 -0.01827 0.00452 -0.01235 -0.01711 -0.01983 3 27 6 -0.00820 -0.01094 0.01291 -0.02219 0.00260 1 28 1 0.04706 -0.06326 0.10286 -0.08612 -0.02783 2 28 1 -0.05927 0.02332 -0.06716 0.00792 -0.00697 3 28 1 0.04991 -0.05624 0.10155 -0.05974 -0.00900 1 29 1 0.00895 -0.01972 -0.03374 0.00984 0.10501 2 29 1 0.00546 0.01260 -0.03688 0.01919 0.05201 3 29 1 -0.04893 -0.05659 0.02822 -0.06851 -0.01746 1 30 1 0.04669 -0.06831 0.04610 -0.02586 0.05176 2 30 1 0.06231 -0.00818 0.02168 0.02055 0.01624 3 30 1 -0.01245 -0.01960 0.01676 -0.02668 0.00111 1 31 1 0.00467 -0.04164 0.03017 -0.04799 0.00868 2 31 1 -0.00261 -0.00326 0.00986 -0.02661 -0.03213 3 31 1 -0.01105 0.00121 0.00849 -0.02182 -0.01676 1 32 1 0.01587 -0.02842 0.03427 -0.02127 0.01079 2 32 1 -0.10069 0.03056 -0.12923 0.02540 0.02901 3 32 1 -0.01523 -0.05179 0.04751 -0.05395 -0.01310 1 33 8 -0.05332 0.00260 -0.06100 -0.00639 0.01257 2 33 8 -0.06918 0.02043 -0.09412 0.01997 0.03304 3 33 8 0.08105 -0.08061 0.14489 -0.07958 0.00173 1 34 8 0.00957 -0.02041 0.01739 -0.01199 0.01324 2 34 8 -0.03772 0.01629 -0.06331 0.01905 0.04109 3 34 8 -0.01596 -0.02433 -0.03135 0.00087 0.04027 1 35 8 0.02621 -0.04765 0.01134 -0.02922 0.09843 2 35 8 0.03704 0.02324 -0.03389 0.04630 0.07813 3 35 8 0.03131 -0.06302 0.07427 -0.05504 0.03817 1 36 1 0.01916 -0.03143 0.00502 -0.00850 0.05022 2 36 1 0.03025 0.04501 -0.04286 0.07462 0.02388 3 36 1 0.01068 -0.05419 0.06594 -0.04755 -0.02022 1 37 8 -0.00285 -0.02625 -0.03834 -0.01291 0.11768 2 37 8 0.02782 -0.01064 0.03151 -0.00668 -0.04011 3 37 8 -0.11578 0.01798 -0.04780 -0.05851 -0.01368 1 38 1 -0.02264 -0.01677 -0.07290 -0.02635 0.09240 2 38 1 -0.01755 0.00154 0.03282 -0.01614 -0.03653 3 38 1 -0.12799 0.02322 -0.06224 -0.06477 -0.02441 1 39 6 -0.03684 0.01048 -0.04931 -0.02069 0.00880 2 39 6 -0.02423 -0.00369 -0.01912 -0.02218 0.00277 3 39 6 -0.01619 -0.00205 -0.00150 -0.01521 -0.00231 1 40 8 -0.06525 0.04833 -0.12160 0.01552 0.04715 2 40 8 0.04325 -0.08112 0.12702 -0.09148 -0.11390 3 40 8 -0.08540 0.06585 -0.13381 0.04027 0.13241 1 41 8 -0.04272 0.01737 -0.06173 -0.01457 0.00837 2 41 8 -0.05334 0.03499 -0.09034 0.01167 0.07607 3 41 8 -0.02416 -0.00149 0.00298 -0.01259 -0.08051 1 42 6 -0.05810 0.03633 -0.09997 0.00039 0.02075 2 42 6 0.00127 -0.05346 0.05871 -0.06224 0.00467 3 42 6 -0.01223 -0.03057 0.05373 -0.07552 -0.11361 1 43 1 -0.01749 -0.02433 0.01233 -0.07127 -0.12900 2 43 1 -0.01091 -0.05760 0.09731 -0.13533 0.01621 3 43 1 0.00013 -0.04264 0.06628 -0.06845 -0.15041 1 44 1 -0.03810 0.02814 -0.07038 -0.01291 -0.03331 2 44 1 -0.00839 -0.04457 0.03134 -0.03982 0.03714 3 44 1 -0.00092 -0.06386 0.14914 -0.18109 -0.18684 1 45 1 -0.10872 0.09319 -0.22083 0.07428 0.19319 2 45 1 -0.00700 -0.03723 0.00029 0.00452 0.04598 3 45 1 0.01189 -0.05054 0.07340 -0.05685 -0.18204 1 46 6 0.00057 -0.03727 -0.01047 0.01288 0.03465 2 46 6 0.02439 0.12600 -0.00535 0.01702 -0.05351 3 46 6 -0.00792 0.00476 -0.03275 0.03030 -0.00716 1 47 6 0.02628 -0.00659 0.00812 0.02890 0.00879 2 47 6 0.00270 0.02231 -0.00341 0.00436 -0.01159 3 47 6 0.03094 0.09369 0.00126 0.04157 -0.06359 1 48 6 0.02773 0.00369 0.02677 0.01465 -0.00582 2 48 6 -0.02907 -0.07792 0.00473 -0.04092 0.05466 3 48 6 0.01193 0.03185 0.00164 0.01505 -0.01388 1 49 6 0.02706 0.00761 0.02652 0.01144 -0.00561 2 49 6 -0.01731 -0.03127 0.00110 0.00063 -0.02809 3 49 6 -0.00045 0.01033 -0.02373 0.02713 -0.00218 1 50 6 -0.00042 -0.01794 -0.01036 0.00637 0.03513 2 50 6 -0.02156 0.01705 -0.02860 0.00457 0.00575 3 50 6 -0.01133 -0.01785 -0.03060 0.02573 0.00063 1 51 1 -0.02598 -0.10290 -0.01264 -0.00591 0.06255 2 51 1 0.04606 0.18336 -0.00430 0.03225 -0.07650 3 51 1 -0.02839 -0.02560 -0.04568 0.01734 0.02514 1 52 1 0.02072 -0.01557 0.03710 -0.02045 0.04129 2 52 1 -0.05384 -0.15940 0.01123 -0.08982 0.13786 3 52 1 0.02250 0.06866 0.00350 0.02451 -0.03699 1 53 1 0.04989 0.06172 0.03822 0.03976 -0.06707 2 53 1 -0.00656 -0.02932 0.01277 0.02010 -0.07839 3 53 1 0.00573 0.00205 -0.01421 0.03980 -0.03896 1 54 1 -0.02103 -0.03496 -0.04367 0.01931 0.07000 2 54 1 -0.03034 0.00255 -0.04016 0.00922 0.01982 3 54 1 -0.02632 -0.08015 -0.02990 0.02066 0.01093 1 55 1 0.01054 -0.08399 0.01332 0.02875 0.01863 2 55 1 -0.00527 -0.00417 -0.00232 -0.00468 0.00376 3 55 1 0.06150 0.19288 -0.00381 0.08023 -0.12526 1 56 8 0.03862 0.05473 -0.00924 0.04283 -0.00178 2 56 8 0.04757 0.18678 -0.00493 0.03505 -0.07810 3 56 8 0.03526 0.12760 -0.01840 0.04933 -0.05753 1 57 8 0.03925 0.04913 -0.00028 0.03612 0.00254 2 57 8 -0.00585 -0.02690 -0.00751 0.01980 -0.01674 3 57 8 0.00803 -0.00082 0.02964 0.01190 -0.04687 1 58 1 0.02219 -0.00292 -0.03209 0.05272 0.02893 2 58 1 0.03740 0.11187 0.00604 0.03964 -0.07893 3 58 1 0.03569 0.08729 0.04462 0.01864 -0.08689 1 59 8 0.04414 0.05228 0.02997 0.05782 -0.09362 2 59 8 -0.03268 -0.08794 0.00221 -0.05174 0.08048 3 59 8 -0.01779 -0.06225 0.01856 -0.04980 0.07745 1 60 1 0.03708 0.04127 0.01697 0.05607 -0.07397 2 60 1 -0.03319 -0.09007 -0.00467 -0.05520 0.10086 3 60 1 -0.00469 -0.04147 0.04154 -0.04735 0.04443 1 61 8 0.02201 -0.04076 0.04923 -0.02988 0.04635 2 61 8 -0.00431 -0.00733 0.00727 0.02842 -0.08854 3 61 8 -0.02754 0.00256 -0.06481 0.00397 0.09705 1 62 1 0.01949 -0.07697 0.08082 -0.05912 0.02568 2 62 1 -0.01874 0.01897 -0.04214 0.04225 -0.03086 3 62 1 -0.03713 -0.00873 -0.06949 -0.00844 0.11267 1 63 6 0.01319 -0.01107 0.00966 0.01744 -0.00662 2 63 6 0.00499 0.03661 -0.00309 0.00311 -0.01971 3 63 6 0.00283 0.04236 -0.02600 0.04085 -0.04505 1 64 8 0.06554 0.29120 0.11308 -0.16173 0.07043 2 64 8 -0.01921 -0.04633 -0.00369 -0.02358 0.03211 3 64 8 -0.00140 0.07756 0.01504 -0.05949 0.04066 1 65 8 -0.00439 -0.14697 -0.02615 0.11205 -0.08151 2 65 8 -0.00517 -0.01515 -0.01035 0.01413 -0.01750 3 65 8 0.02835 0.11622 -0.03819 0.11122 -0.15386 1 66 6 0.00111 -0.07811 -0.06027 0.17614 -0.16506 2 66 6 -0.01279 -0.02025 0.00093 -0.02890 0.03202 3 66 6 -0.05892 -0.17932 -0.06255 0.06179 -0.01718 1 67 1 -0.03873 -0.20166 -0.11363 0.24419 -0.20253 2 67 1 -0.01006 0.02126 0.04162 -0.11916 0.10662 3 67 1 -0.09422 -0.26868 -0.08791 0.07129 -0.00788 1 68 1 0.01570 -0.12600 -0.08658 0.27350 -0.24729 2 68 1 0.04391 0.24649 0.09739 -0.19509 0.13126 3 68 1 -0.07619 -0.22383 -0.07556 0.06794 -0.01349 1 69 1 -0.02119 -0.17746 -0.10545 0.25475 -0.21739 2 69 1 -0.06688 -0.30586 -0.12788 0.21508 -0.13610 3 69 1 -0.04685 -0.23030 -0.08093 0.13944 -0.08076 21 22 23 24 25 A A A A A Frequencies --- 150.7478 154.8248 161.8472 168.1388 174.3581 Reduced masses --- 5.3351 4.0617 4.7769 5.0175 4.9184 Force constants --- 0.0714 0.0574 0.0737 0.0836 0.0881 IR Intensities --- 0.7427 1.4851 3.4036 6.5734 12.8838 Coord Atom Element: 1 1 6 0.01888 0.00165 0.05491 0.02554 0.04776 2 1 6 -0.02218 0.02676 -0.00862 0.04028 0.01933 3 1 6 -0.04009 0.00830 -0.05392 -0.03165 -0.05774 1 2 6 0.00683 0.00975 0.04616 0.06129 0.05898 2 2 6 -0.01506 0.01190 -0.00361 -0.01593 -0.01894 3 2 6 -0.04622 0.02198 0.02607 0.05857 0.05394 1 3 6 0.03425 0.00679 0.01429 -0.00345 0.01970 2 3 6 -0.00105 0.01390 -0.00339 0.01287 0.00040 3 3 6 -0.05304 0.02479 0.02279 0.06409 0.05628 1 4 6 0.04080 0.00420 0.00437 -0.02105 0.00394 2 4 6 -0.01140 0.01034 -0.02160 -0.00377 -0.01617 3 4 6 -0.04385 0.02082 -0.02173 0.02177 -0.00275 1 5 6 0.02068 0.01237 0.03334 0.02047 0.03610 2 5 6 0.02695 -0.01176 -0.00401 -0.01975 -0.00452 3 5 6 -0.06748 0.03546 -0.06573 0.00140 -0.04787 1 6 1 0.02122 0.00304 -0.01353 -0.02781 -0.01733 2 6 1 0.01791 0.02160 0.01804 0.04264 0.04228 3 6 1 -0.07268 0.01594 0.02212 0.04185 0.02848 1 7 1 0.02696 0.00829 -0.03265 -0.02352 -0.03329 2 7 1 -0.03149 0.02908 -0.04219 -0.02676 -0.03751 3 7 1 -0.04952 0.02473 -0.03090 0.01760 -0.01187 1 8 1 0.00440 0.02539 0.02224 0.03336 0.03403 2 8 1 0.07730 -0.04480 0.00273 -0.07618 -0.02099 3 8 1 -0.08888 0.05725 -0.10095 0.00596 -0.06775 1 9 1 -0.03550 0.04464 0.03031 0.14646 0.08834 2 9 1 -0.04590 0.03592 -0.01085 0.03638 0.00774 3 9 1 -0.07259 0.04086 0.02661 0.08982 0.08354 1 10 8 0.04236 -0.01760 0.07178 0.00220 0.04670 2 10 8 -0.06866 0.05668 -0.01465 0.08380 0.03282 3 10 8 -0.01212 -0.01264 -0.01826 -0.05149 -0.04015 1 11 8 0.01125 -0.00194 0.05758 0.05645 0.05633 2 11 8 0.03065 -0.03435 0.04104 -0.09603 -0.03009 3 11 8 -0.00764 0.00302 0.06342 0.05016 0.05644 1 12 8 0.09901 0.00684 0.03102 -0.03281 0.03353 2 12 8 0.01629 0.02690 0.02242 0.06093 0.05994 3 12 8 -0.07196 0.04925 0.05940 0.18344 0.16051 1 13 1 0.24702 -0.07342 0.08949 -0.16679 -0.00522 2 13 1 -0.03035 0.03627 -0.00595 0.06410 0.03199 3 13 1 -0.20796 0.15827 0.02737 0.39287 0.28481 1 14 8 0.08189 -0.00922 0.00922 -0.07899 0.00236 2 14 8 0.00805 0.00118 -0.01739 -0.01700 -0.01390 3 14 8 -0.02234 -0.00103 -0.01167 0.04958 0.01200 1 15 1 0.11096 -0.02486 -0.03480 -0.13939 -0.04251 2 15 1 -0.01687 0.01506 -0.02682 -0.00998 -0.02293 3 15 1 -0.02054 -0.00241 0.03459 0.09230 0.05867 1 16 6 -0.00561 0.01348 0.00691 0.01871 0.02022 2 16 6 -0.01851 0.02358 0.00511 0.03334 0.02049 3 16 6 -0.02105 -0.00041 -0.02771 -0.01923 -0.03856 1 17 8 0.06429 -0.08648 -0.00991 -0.01728 -0.00731 2 17 8 -0.09436 0.08705 -0.06946 -0.00889 -0.05138 3 17 8 -0.00952 -0.01504 -0.02410 -0.02035 -0.03761 1 18 8 -0.05641 0.07501 -0.03118 0.03046 0.00985 2 18 8 0.04222 -0.03380 0.08023 0.04763 0.06696 3 18 8 -0.01745 0.01476 0.01245 0.01473 0.00359 1 19 6 -0.16989 0.14743 -0.17619 -0.07042 -0.16133 2 19 6 0.03826 -0.06844 -0.00910 -0.03413 -0.01989 3 19 6 -0.01677 -0.03615 -0.06961 -0.08940 -0.10835 1 20 1 -0.30113 0.28398 -0.29080 -0.10938 -0.28211 2 20 1 -0.01506 -0.00473 -0.03121 -0.01897 -0.02716 3 20 1 0.04967 -0.12532 -0.07254 -0.14852 -0.15229 1 21 1 -0.15040 0.12747 -0.15809 -0.06343 -0.14155 2 21 1 0.21137 -0.24358 0.12840 0.01122 0.11474 3 21 1 -0.10394 0.04698 -0.10875 -0.09313 -0.12453 1 22 1 -0.22930 0.20100 -0.20206 -0.07440 -0.16949 2 22 1 0.01358 -0.06653 -0.08230 -0.11780 -0.13161 3 22 1 0.01409 -0.06170 -0.04917 -0.07836 -0.09222 1 23 6 0.01788 -0.01423 0.05379 -0.00035 -0.01327 2 23 6 0.00165 -0.02950 -0.00441 -0.02837 -0.00787 3 23 6 0.01115 0.03267 0.01208 -0.01305 0.00931 1 24 6 0.00037 -0.01690 -0.00107 0.04459 -0.00164 2 24 6 0.01423 -0.02501 -0.04055 0.01382 0.00148 3 24 6 0.11750 0.04916 -0.01632 -0.01361 -0.01857 1 25 6 -0.01950 -0.01381 -0.02764 0.05852 0.01914 2 25 6 -0.05879 -0.00585 -0.00144 -0.01956 0.03013 3 25 6 0.13912 0.04024 -0.02132 -0.01514 -0.02488 1 26 6 0.00533 0.00565 -0.03435 0.05648 0.00793 2 26 6 -0.05118 0.02911 0.00607 -0.00963 -0.00357 3 26 6 0.05998 -0.01379 0.02535 -0.01602 0.00460 1 27 6 0.02036 -0.01083 0.03205 0.02487 0.00259 2 27 6 0.00279 -0.01348 0.01458 -0.07541 -0.02804 3 27 6 -0.00918 0.01117 0.03715 0.03876 0.03279 1 28 1 0.05872 0.02509 0.04112 -0.05726 -0.01718 2 28 1 -0.01995 -0.05516 -0.00634 -0.02016 -0.01047 3 28 1 0.02255 0.04112 0.00706 -0.03695 0.00619 1 29 1 -0.01651 -0.02365 -0.01451 0.05354 0.04416 2 29 1 -0.06506 -0.00564 0.00334 -0.02359 0.03582 3 29 1 0.19556 0.03001 -0.06716 0.01286 -0.05469 1 30 1 0.06633 0.06998 -0.05723 0.09628 -0.02960 2 30 1 -0.10554 0.08592 0.00768 0.08790 0.01826 3 30 1 0.04143 0.01085 0.02489 0.02334 0.01084 1 31 1 0.03186 -0.01213 0.03077 -0.00705 -0.02758 2 31 1 0.00092 -0.00691 0.03446 -0.10485 -0.04970 3 31 1 -0.03306 0.02302 0.06724 0.05877 0.05969 1 32 1 0.05493 0.01512 -0.02941 0.01659 0.00010 2 32 1 0.02399 -0.05570 -0.01176 0.03260 -0.02163 3 32 1 0.17248 0.04994 -0.01778 -0.02133 -0.03715 1 33 8 -0.02374 -0.05705 0.06709 0.05725 -0.01853 2 33 8 0.01408 -0.03644 -0.02319 0.02001 -0.00528 3 33 8 0.07697 0.08799 -0.01541 -0.05808 0.01314 1 34 8 0.03168 0.00288 -0.01137 0.02749 -0.00855 2 34 8 0.06659 -0.00808 -0.11845 0.03851 0.02480 3 34 8 0.05439 0.00403 -0.02606 0.05999 -0.02716 1 35 8 -0.01870 0.02337 -0.06482 0.03440 0.03073 2 35 8 -0.09270 -0.00332 0.05905 -0.04303 0.06638 3 35 8 0.12389 0.07529 -0.01494 -0.04794 0.00271 1 36 1 0.00224 0.01419 -0.04363 0.05840 -0.00965 2 36 1 -0.07400 -0.01767 0.09428 -0.01935 0.02402 3 36 1 0.15781 0.07307 -0.04579 -0.00814 -0.05640 1 37 8 -0.03803 -0.02557 -0.06063 0.05239 0.05096 2 37 8 -0.01530 0.05545 0.02851 -0.00423 -0.03896 3 37 8 0.06380 -0.13287 0.04951 -0.16689 0.01327 1 38 1 -0.06532 -0.02646 -0.08204 0.00704 0.00436 2 38 1 0.00493 -0.01912 0.05164 -0.08378 -0.01519 3 38 1 0.05200 -0.13834 0.04073 -0.19287 -0.00585 1 39 6 0.01640 -0.03623 0.00627 0.00652 -0.01275 2 39 6 -0.00168 -0.02219 -0.00545 -0.03292 -0.00524 3 39 6 0.01244 -0.00238 -0.00275 -0.01519 0.00239 1 40 8 0.03322 -0.02043 -0.05018 0.00830 -0.00398 2 40 8 -0.05690 -0.12862 0.00047 -0.00861 -0.00925 3 40 8 0.08449 0.15282 0.08780 -0.06495 -0.00781 1 41 8 0.01850 -0.04368 -0.01106 0.00835 -0.01111 2 41 8 0.01770 0.04022 -0.02353 -0.04372 0.00172 3 41 8 0.00081 -0.11446 -0.09004 0.00863 0.00495 1 42 6 0.01783 -0.06203 -0.06483 0.02167 -0.00566 2 42 6 0.02423 0.05800 0.19335 -0.08325 -0.03144 3 42 6 -0.04879 -0.20270 -0.07773 0.05107 -0.01137 1 43 1 -0.05787 -0.27555 -0.14479 0.09018 -0.01306 2 43 1 0.01266 0.04070 0.32491 -0.15988 -0.05852 3 43 1 -0.06238 -0.24518 -0.13627 0.09032 -0.00465 1 44 1 -0.02340 -0.15012 -0.16605 0.05024 0.00768 2 44 1 0.04992 0.11422 0.22088 -0.08812 -0.03225 3 44 1 -0.11043 -0.34638 -0.01864 0.01660 -0.03686 1 45 1 0.12064 0.20192 0.09862 -0.06499 -0.01078 2 45 1 0.06783 0.14957 0.17432 -0.05722 -0.01946 3 45 1 -0.07047 -0.27698 -0.19482 0.12843 0.00344 1 46 6 0.00372 -0.00231 0.00219 0.02444 -0.05039 2 46 6 0.03659 0.00623 -0.05577 -0.01097 0.07274 3 46 6 -0.00206 -0.00914 0.03223 0.05611 -0.06951 1 47 6 -0.05216 -0.00224 0.05806 -0.01686 -0.07681 2 47 6 -0.00080 -0.00250 0.00497 0.01010 -0.01044 3 47 6 -0.01211 0.00204 0.02305 -0.03024 0.01361 1 48 6 -0.00915 0.01046 -0.00685 -0.03456 -0.01229 2 48 6 -0.01226 -0.00315 -0.02130 -0.00080 0.00646 3 48 6 -0.04130 -0.00246 0.02238 -0.04313 0.01871 1 49 6 -0.01200 0.00782 -0.00438 -0.03271 -0.00676 2 49 6 0.09912 0.01672 -0.03608 0.07805 -0.05771 3 49 6 -0.00342 -0.00051 0.00908 0.02512 -0.03692 1 50 6 0.00086 -0.00911 -0.00822 0.02196 -0.02996 2 50 6 0.09294 0.00617 -0.11034 0.04756 0.03124 3 50 6 0.01207 -0.00266 0.02998 0.06273 -0.07782 1 51 1 0.06399 0.00528 -0.06050 0.04565 -0.02589 2 51 1 -0.00784 -0.00025 -0.00667 -0.02201 0.04787 3 51 1 0.03931 -0.01243 -0.00760 0.09576 -0.07908 1 52 1 -0.09658 -0.00824 0.01746 -0.11428 0.06278 2 52 1 -0.09910 -0.01949 -0.00035 -0.06814 0.05835 3 52 1 -0.03733 -0.00290 0.02299 -0.04661 0.02888 1 53 1 0.01274 0.01700 0.01919 -0.04140 -0.01432 2 53 1 0.11551 0.02243 0.03210 0.10613 -0.12545 3 53 1 0.00890 0.00369 0.06916 0.05391 -0.10003 1 54 1 -0.01708 -0.02245 -0.02443 0.02196 -0.03929 2 54 1 0.08808 0.00174 -0.11350 0.05197 0.01865 3 54 1 0.03054 -0.00184 0.05332 0.10831 -0.14771 1 55 1 -0.02320 0.00322 0.06523 -0.00438 -0.10133 2 55 1 -0.00203 -0.00277 0.00028 0.01036 -0.01025 3 55 1 -0.00212 0.00356 0.04165 -0.02769 0.00807 1 56 8 -0.09916 -0.01695 0.11452 -0.00250 -0.11353 2 56 8 -0.01952 -0.00265 0.00642 -0.02422 0.03824 3 56 8 -0.06344 -0.01635 0.08531 -0.00190 -0.04664 1 57 8 -0.09122 -0.01119 0.08833 -0.01787 -0.09480 2 57 8 0.02487 -0.00192 0.03236 0.03707 -0.05430 3 57 8 0.06086 0.02568 -0.07238 -0.06322 0.10194 1 58 1 -0.10819 -0.02941 0.13481 0.06527 -0.22671 2 58 1 -0.00531 0.00106 0.08185 -0.02642 0.00786 3 58 1 0.04824 0.03159 -0.05618 -0.11765 0.16706 1 59 8 0.13273 0.04450 -0.07045 0.05517 -0.08051 2 59 8 -0.05972 -0.01508 0.00359 -0.02848 0.02568 3 59 8 -0.12959 -0.01667 0.02629 -0.13415 0.10213 1 60 1 0.11549 0.03441 -0.06146 0.07417 -0.10368 2 60 1 -0.11200 -0.03010 0.03984 -0.05265 0.04129 3 60 1 -0.10598 -0.00027 0.01509 -0.17287 0.14686 1 61 8 -0.06907 0.00710 -0.02059 -0.08299 0.03496 2 61 8 0.12770 0.02217 0.02388 0.10465 -0.11770 3 61 8 -0.02614 -0.01703 -0.11900 0.00471 0.07372 1 62 1 0.00780 0.02908 -0.01944 -0.05741 -0.01033 2 62 1 0.08794 0.00055 -0.05327 0.09352 -0.03340 3 62 1 0.00694 -0.01314 -0.15980 0.01753 0.08725 1 63 6 -0.01600 0.00965 0.00443 -0.02961 0.01098 2 63 6 0.00056 -0.00226 -0.01999 -0.01652 0.04216 3 63 6 -0.00646 -0.00269 0.03222 0.03880 -0.03940 1 64 8 0.01099 -0.00650 -0.02711 -0.03022 0.04733 2 64 8 -0.02376 -0.01865 0.00898 0.00914 -0.01993 3 64 8 -0.02072 -0.02566 0.05264 0.06736 -0.09278 1 65 8 -0.05752 0.02551 0.02694 -0.08090 0.05725 2 65 8 -0.01326 -0.00305 -0.00803 -0.01963 0.03286 3 65 8 0.00619 0.01991 0.00035 -0.01281 0.06827 1 66 6 -0.00021 0.03629 -0.05022 -0.11192 0.14828 2 66 6 -0.02272 -0.01747 0.00767 0.00637 -0.01448 3 66 6 -0.03503 -0.02418 0.06034 0.06980 -0.11074 1 67 1 0.02645 0.04361 -0.12927 -0.11062 0.23240 2 67 1 -0.02478 -0.03508 0.02537 0.04201 -0.07094 3 67 1 -0.01102 -0.02772 -0.00330 0.09202 -0.06509 1 68 1 -0.03853 0.05075 0.03560 -0.15838 0.09980 2 68 1 -0.01285 -0.02970 0.01555 0.02653 -0.03752 3 68 1 -0.02416 -0.02572 0.03012 0.07946 -0.08838 1 69 1 0.00405 0.04561 -0.07454 -0.12599 0.18793 2 69 1 -0.02847 0.01144 -0.01969 -0.04842 0.06632 3 69 1 -0.07613 -0.01518 0.15430 0.03359 -0.17926 26 27 28 29 30 A A A A A Frequencies --- 186.4558 201.0800 209.0793 211.5190 217.2624 Reduced masses --- 4.5269 1.0665 1.4988 2.4065 5.8607 Force constants --- 0.0927 0.0254 0.0386 0.0634 0.1630 IR Intensities --- 5.3241 0.0678 0.2366 1.6242 5.0891 Coord Atom Element: 1 1 6 0.00784 0.00124 -0.04243 0.07231 -0.10037 2 1 6 -0.01798 -0.00019 0.01114 -0.01770 0.02540 3 1 6 0.02902 0.00084 0.00169 -0.00602 0.01737 1 2 6 0.00699 0.00154 -0.01761 0.02897 -0.03474 2 2 6 -0.00023 -0.00095 -0.01329 0.01780 -0.02861 3 2 6 -0.02679 -0.00183 0.00903 -0.00474 -0.00387 1 3 6 -0.03069 -0.00093 0.00418 -0.00230 -0.00406 2 3 6 0.00276 0.00064 -0.00743 0.00797 -0.00755 3 3 6 -0.02530 -0.00170 0.01070 -0.00432 -0.00374 1 4 6 -0.02915 -0.00081 0.00459 -0.00437 0.00077 2 4 6 0.01057 0.00105 -0.00576 0.00772 -0.00233 3 4 6 -0.00023 -0.00004 0.00851 -0.01024 0.01715 1 5 6 -0.00859 0.00078 -0.02345 0.04224 -0.05769 2 5 6 -0.01384 -0.00070 0.00710 -0.01213 0.01279 3 5 6 0.01820 0.00094 0.01309 -0.02272 0.04419 1 6 1 0.00334 0.00116 -0.01220 0.02154 -0.02292 2 6 1 -0.04136 -0.00130 0.01796 -0.02747 0.02930 3 6 1 0.01202 -0.00098 -0.01530 0.03047 -0.04892 1 7 1 0.01389 0.00234 -0.00571 0.00444 0.00895 2 7 1 -0.01224 -0.00101 0.01077 -0.01738 0.02443 3 7 1 0.00211 0.00009 0.00988 -0.01322 0.02313 1 8 1 -0.00609 0.00124 -0.02056 0.03684 -0.04596 2 8 1 -0.03097 -0.00257 0.01639 -0.02606 0.01946 3 8 1 0.01500 0.00124 0.03046 -0.05253 0.09177 1 9 1 0.02129 0.00385 -0.00190 -0.00559 0.02475 2 9 1 -0.00666 -0.00038 0.00031 -0.00192 0.00180 3 9 1 -0.05689 -0.00303 0.02402 -0.01596 0.00656 1 10 8 0.00261 0.00011 -0.04388 0.07346 -0.10971 2 10 8 -0.01347 0.00026 0.01133 -0.01776 0.02892 3 10 8 0.00905 -0.00145 -0.00142 0.00200 -0.01202 1 11 8 0.02151 0.00184 -0.02370 0.03319 -0.03923 2 11 8 -0.01355 -0.00344 -0.03563 0.06456 -0.10361 3 11 8 -0.01288 -0.00150 -0.00568 0.00244 -0.01306 1 12 8 -0.12183 -0.00653 0.05284 -0.08245 0.07460 2 12 8 -0.05193 -0.00153 0.02679 -0.03769 0.04243 3 12 8 -0.05483 -0.00103 0.03607 -0.02545 0.02812 1 13 1 -0.20252 -0.01717 0.08879 -0.17608 0.12752 2 13 1 0.00561 0.00253 -0.00556 0.01631 -0.00550 3 13 1 -0.05147 0.00721 0.04946 0.00664 0.04860 1 14 8 -0.11046 -0.00700 0.05559 -0.07893 0.07032 2 14 8 -0.00756 -0.00025 0.00690 -0.01137 0.01635 3 14 8 0.03885 0.00348 -0.00957 0.01616 -0.00234 1 15 1 -0.16433 -0.00867 0.08854 -0.12851 0.15077 2 15 1 0.00490 0.00066 -0.00466 0.00540 0.00032 3 15 1 0.07007 0.00390 -0.02465 0.03956 -0.05207 1 16 6 -0.00339 0.00047 -0.01740 0.03143 -0.04508 2 16 6 -0.00684 0.00040 -0.00553 0.01086 -0.01261 3 16 6 0.03849 0.00180 -0.01501 0.01767 -0.01219 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0.01933 1 44 1 -0.07880 0.00439 0.07400 0.08043 0.03899 2 44 1 0.21965 -0.00356 -0.10051 -0.20052 0.00507 3 44 1 0.26720 0.01043 0.50745 0.45372 0.18309 1 45 1 0.09196 -0.00005 -0.02396 -0.07417 0.01360 2 45 1 0.09638 -0.00592 -0.37921 -0.44942 -0.05709 3 45 1 -0.14713 0.00377 -0.38306 -0.33656 -0.01219 1 46 6 -0.05541 0.00180 0.00291 0.00927 0.01476 2 46 6 0.05645 -0.00222 0.00054 -0.00365 0.00084 3 46 6 -0.00874 -0.00364 0.00829 -0.00479 -0.01620 1 47 6 -0.09738 -0.00967 0.00201 0.01360 0.00284 2 47 6 0.00586 -0.00498 0.00449 -0.00207 -0.02933 3 47 6 -0.00255 -0.00079 -0.00588 0.00415 0.04995 1 48 6 -0.05703 -0.00967 0.00495 0.00582 -0.03532 2 48 6 -0.00489 -0.00109 0.00889 0.00027 -0.06579 3 48 6 -0.02051 0.00020 -0.00422 0.00890 0.03746 1 49 6 -0.04366 -0.00840 0.00312 0.00179 -0.02326 2 49 6 0.01885 0.00292 0.00878 0.00131 -0.03564 3 49 6 -0.02411 -0.00281 0.00730 0.00827 -0.02568 1 50 6 -0.03608 -0.00132 0.00480 -0.00364 0.00092 2 50 6 0.01151 0.00420 0.01462 -0.00183 -0.04918 3 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-0.01466 0.00139 -0.00205 0.00270 0.02775 3 57 8 0.01685 0.00956 -0.00582 0.00896 0.02550 1 58 1 -0.15571 -0.02911 0.02127 0.00465 -0.08055 2 58 1 0.02657 0.01085 -0.03174 0.01116 0.20560 3 58 1 0.05210 0.01786 -0.02638 0.01531 0.14213 1 59 8 -0.04014 -0.01738 0.02409 0.00425 -0.15948 2 59 8 -0.01103 0.00116 0.00258 0.00067 -0.02465 3 59 8 -0.04000 0.00916 -0.01667 0.01899 0.11542 1 60 1 -0.04947 -0.01915 0.02898 0.00058 -0.18109 2 60 1 -0.01288 0.00379 -0.00603 -0.00185 0.03259 3 60 1 -0.02342 0.01274 -0.02685 0.02554 0.16301 1 61 8 -0.04376 -0.01604 0.01001 -0.00712 -0.12534 2 61 8 0.02190 0.00786 -0.00553 0.01055 0.08027 3 61 8 -0.04027 -0.00814 0.03778 -0.00411 -0.21472 1 62 1 -0.01843 -0.01411 -0.00927 0.00320 0.00648 2 62 1 0.00079 0.00522 0.02324 -0.00078 -0.09222 3 62 1 -0.03293 -0.00831 0.03997 -0.00309 -0.21673 1 63 6 -0.02150 0.00652 0.00044 0.01095 0.01776 2 63 6 0.02464 0.00225 -0.00433 0.00233 0.01779 3 63 6 0.02734 -0.00544 0.01120 -0.01277 -0.03704 1 64 8 0.00394 0.02086 -0.00980 0.00087 0.02327 2 64 8 -0.01869 0.00013 -0.00163 0.00430 0.00557 3 64 8 -0.00617 -0.00465 0.01027 -0.01687 -0.05150 1 65 8 0.01052 -0.00415 0.00393 0.00885 0.01816 2 65 8 0.01516 0.00068 -0.00313 0.00499 0.01872 3 65 8 0.11580 -0.01192 0.01089 -0.02597 -0.03947 1 66 6 0.04061 0.02955 -0.01060 0.00801 0.04729 2 66 6 -0.01606 0.00045 -0.00233 0.00523 0.00899 3 66 6 -0.01653 0.00103 0.01795 -0.02619 -0.08350 1 67 1 0.12047 -0.39780 -0.04256 0.04822 0.18587 2 67 1 -0.04210 0.03495 0.00422 -0.00526 -0.02659 3 67 1 0.04306 -0.37775 -0.00806 0.00503 0.02482 1 68 1 -0.03646 0.57186 0.02944 -0.03992 -0.11657 2 68 1 -0.02683 0.01996 -0.00551 0.00925 0.01873 3 68 1 0.01130 -0.17493 0.00573 -0.01164 -0.03269 1 69 1 0.06835 -0.08145 -0.01900 0.01957 0.08690 2 69 1 0.02248 -0.06391 -0.00759 0.01519 0.04423 3 69 1 -0.10396 0.56577 0.06102 -0.07900 -0.26247 31 32 33 34 35 A A A A A Frequencies --- 232.9918 236.1676 238.3603 243.0205 268.5980 Reduced masses --- 1.0857 3.5569 1.8472 5.2809 4.8933 Force constants --- 0.0347 0.1169 0.0618 0.1838 0.2080 IR Intensities --- 2.3064 24.9565 13.1297 3.3020 6.3834 Coord Atom Element: 1 1 6 -0.00414 0.01068 0.03802 -0.04685 -0.00827 2 1 6 0.00465 0.02514 -0.03979 0.00452 -0.02083 3 1 6 -0.01337 -0.00596 0.00009 0.01859 -0.00265 1 2 6 -0.00131 0.02078 -0.00526 -0.01270 -0.01560 2 2 6 -0.00440 0.04044 -0.04302 -0.00265 -0.01454 3 2 6 -0.00261 0.02325 -0.04811 0.01072 -0.04147 1 3 6 -0.00049 -0.00631 0.01333 -0.00317 -0.01188 2 3 6 -0.00292 0.00982 0.00385 -0.00809 0.01870 3 3 6 -0.00217 0.01043 -0.03930 0.01531 -0.05661 1 4 6 0.00100 -0.01878 0.03154 -0.00446 0.00684 2 4 6 -0.00326 -0.00668 0.01743 -0.00267 0.00904 3 4 6 -0.00405 -0.00301 -0.01117 0.01467 -0.01587 1 5 6 -0.00077 -0.00458 0.04176 -0.03046 -0.00363 2 5 6 0.00297 -0.00035 -0.00334 -0.00034 0.00565 3 5 6 -0.01074 -0.00618 -0.01015 0.02950 -0.01036 1 6 1 -0.00549 -0.02069 0.04823 -0.01056 -0.00332 2 6 1 0.00721 -0.00608 0.00261 0.00127 0.02751 3 6 1 -0.01490 0.06455 -0.09061 0.00798 -0.08759 1 7 1 -0.00348 -0.03051 0.06034 -0.00505 0.02457 2 7 1 -0.00873 0.00626 -0.01570 0.01628 -0.00588 3 7 1 -0.00557 -0.00409 -0.01071 0.01785 -0.01417 1 8 1 0.00172 -0.00808 0.04329 -0.02699 0.00196 2 8 1 -0.00375 -0.00459 -0.00569 0.00745 -0.00134 3 8 1 -0.00653 -0.02315 -0.00557 0.04826 0.00530 1 9 1 0.01039 0.03259 -0.02359 -0.00876 0.02344 2 9 1 0.00552 0.03523 -0.05065 0.00338 -0.02192 3 9 1 0.00676 0.00562 -0.05429 0.02258 -0.09354 1 10 8 -0.01081 0.03330 0.00830 -0.04488 -0.02675 2 10 8 0.01259 0.02375 -0.04475 0.00855 -0.01132 3 10 8 -0.02606 0.02631 -0.03796 0.01607 -0.03661 1 11 8 -0.00282 0.02206 -0.00465 -0.01520 0.01283 2 11 8 -0.01133 0.00907 -0.00587 -0.00966 -0.03067 3 11 8 0.00297 0.04958 -0.04934 -0.01328 0.06088 1 12 8 0.01469 0.00026 -0.02354 0.00807 0.05567 2 12 8 0.01200 -0.02368 0.01439 0.00711 0.02388 3 12 8 0.01377 -0.06047 0.01225 0.03562 -0.10428 1 13 1 -0.01825 0.43701 -0.59052 0.04279 -0.30698 2 13 1 0.00810 -0.09369 0.12826 -0.01011 0.08900 3 13 1 0.07589 -0.61395 0.68006 0.01737 0.34084 1 14 8 0.01352 -0.03971 0.00015 0.02944 0.02305 2 14 8 0.00233 -0.01850 0.01864 0.00445 0.02250 3 14 8 0.00427 -0.04421 0.05883 -0.00328 0.02391 1 15 1 0.02242 -0.11510 0.06288 0.05238 0.12056 2 15 1 -0.00649 0.00665 0.00134 -0.00205 0.00104 3 15 1 0.00612 -0.00801 0.02479 -0.01544 -0.03450 1 16 6 -0.00357 0.01623 0.00672 -0.02429 -0.01956 2 16 6 -0.00560 0.02208 -0.01616 -0.00781 -0.02596 3 16 6 -0.00389 0.01073 -0.00143 -0.00574 0.00055 1 17 8 0.01089 -0.00869 0.00773 -0.00272 -0.00313 2 17 8 -0.01690 0.00537 0.00308 0.00481 -0.00572 3 17 8 -0.00037 0.00958 -0.00219 -0.00518 0.00301 1 18 8 -0.00528 0.02505 -0.01712 -0.01159 -0.03074 2 18 8 -0.00061 0.03453 0.00181 -0.04496 -0.02746 3 18 8 -0.00114 0.03852 -0.01205 -0.03328 -0.01536 1 19 6 -0.00505 -0.00365 0.00708 0.01911 0.03109 2 19 6 -0.01490 -0.00270 0.01840 -0.01399 0.00830 3 19 6 -0.00631 0.00456 0.01164 -0.01242 0.04037 1 20 1 0.48702 -0.02938 -0.08851 -0.02905 0.03113 2 20 1 -0.03552 0.00138 0.01513 -0.00273 0.00030 3 20 1 0.29925 -0.01849 -0.02974 -0.06573 0.05938 1 21 1 -0.08114 0.00078 0.02108 0.02612 0.03002 2 21 1 -0.34798 0.01477 0.08400 0.01152 0.00074 3 21 1 -0.43932 0.02974 0.08924 0.04840 0.06194 1 22 1 -0.41719 0.02225 0.07928 0.07438 0.04984 2 22 1 0.37088 -0.02833 -0.04098 -0.06911 0.03659 3 22 1 0.14776 -0.00483 -0.01622 -0.03298 0.02847 1 23 6 -0.00317 0.00895 -0.00492 0.06995 0.06683 2 23 6 -0.00224 -0.02340 0.01022 -0.05660 -0.03960 3 23 6 0.01001 0.04997 0.00875 -0.07531 0.06417 1 24 6 0.00192 0.04619 -0.00930 -0.00118 0.11507 2 24 6 0.00093 -0.00162 0.00394 -0.04486 0.02490 3 24 6 -0.00335 -0.02406 -0.00033 -0.00454 0.01418 1 25 6 -0.00278 0.03478 -0.00613 -0.04703 0.00536 2 25 6 0.00056 0.00712 -0.00128 -0.01950 0.01694 3 25 6 -0.00461 -0.04575 -0.01014 -0.01551 0.03085 1 26 6 -0.00660 0.01751 -0.00537 -0.07235 -0.01024 2 26 6 -0.00588 0.01587 -0.00220 -0.03401 0.02937 3 26 6 0.00349 0.01518 -0.01398 -0.01229 0.07424 1 27 6 -0.00296 0.01913 -0.00155 -0.00355 0.05829 2 27 6 -0.00563 -0.01198 0.01772 -0.01561 -0.01156 3 27 6 0.00723 0.04065 -0.03227 -0.01903 0.09653 1 28 1 -0.00249 0.04043 0.03821 0.06935 0.01104 2 28 1 -0.00478 -0.03496 0.00492 -0.10840 -0.03828 3 28 1 0.00912 0.05955 0.02631 -0.09366 0.03881 1 29 1 -0.00115 0.00606 -0.02042 0.02986 0.03690 2 29 1 0.00018 0.00000 -0.00594 -0.00564 0.01997 3 29 1 0.00027 -0.00421 0.02189 -0.11686 0.01029 1 30 1 -0.01018 0.00847 -0.01433 -0.03900 0.01244 2 30 1 -0.00243 0.06118 -0.04310 -0.03262 0.06804 3 30 1 0.00444 0.03266 -0.02934 -0.00999 0.09144 1 31 1 -0.00368 0.01920 0.00235 0.01519 0.08624 2 31 1 -0.00451 -0.01100 0.02121 0.02378 0.03688 3 31 1 0.00975 0.04279 -0.03616 0.00017 0.11252 1 32 1 0.00279 0.03678 -0.00470 0.00329 0.15968 2 32 1 -0.00753 -0.07680 -0.03019 -0.03194 0.02023 3 32 1 -0.00961 -0.09303 -0.02513 0.01153 0.05109 1 33 8 -0.00501 -0.03082 -0.05103 0.04299 0.13529 2 33 8 -0.00251 -0.03567 -0.01177 -0.04708 0.01972 3 33 8 0.01070 0.08510 0.05108 -0.05516 0.01583 1 34 8 0.00176 0.03272 -0.00719 0.01048 0.12874 2 34 8 0.00554 0.05204 0.02093 0.00554 0.06811 3 34 8 0.00286 0.07591 0.03007 0.04433 -0.04722 1 35 8 -0.01682 -0.05147 -0.02736 -0.11794 -0.09257 2 35 8 -0.00351 -0.06460 -0.04681 0.15203 0.07378 3 35 8 -0.02008 -0.16682 -0.05581 0.02622 -0.02697 1 36 1 -0.00913 0.00280 -0.00337 -0.07489 -0.06742 2 36 1 0.00645 -0.00577 -0.02324 0.22664 0.11982 3 36 1 -0.01299 -0.08027 -0.00534 -0.02437 -0.07102 1 37 8 0.00074 0.01480 -0.01003 -0.14595 -0.11774 2 37 8 -0.01186 0.02003 0.00170 0.02728 0.12727 3 37 8 0.00407 -0.02956 0.03610 -0.04909 0.01858 1 38 1 -0.03746 -0.02487 0.06506 -0.13748 -0.03037 2 38 1 0.01167 0.01311 -0.01381 0.00819 0.04212 3 38 1 -0.01146 -0.04823 0.06868 -0.04622 0.05055 1 39 6 0.00243 -0.01970 -0.00216 0.10582 0.00023 2 39 6 0.00626 -0.01526 0.01859 -0.07405 -0.05811 3 39 6 0.00573 0.01407 0.00831 -0.06875 -0.00078 1 40 8 0.00391 -0.01870 0.00658 0.03600 -0.03178 2 40 8 0.00710 -0.00900 0.00935 -0.03280 -0.02149 3 40 8 0.00413 -0.00631 0.01472 -0.01295 -0.02972 1 41 8 0.00343 -0.02342 0.00096 0.09518 -0.02081 2 41 8 0.01545 -0.01176 0.03178 -0.15599 -0.10097 3 41 8 0.00272 -0.01309 0.01353 -0.05721 -0.08332 1 42 6 0.00449 -0.02670 0.00459 0.06232 -0.03871 2 42 6 0.01650 -0.06916 0.01266 0.18636 -0.11844 3 42 6 0.00539 -0.03814 0.00268 0.09481 -0.05890 1 43 1 0.00731 -0.06669 -0.00291 0.19317 -0.08801 2 43 1 0.01155 -0.04091 -0.00251 0.15799 -0.11161 3 43 1 0.00745 -0.05598 0.00546 0.13216 -0.07137 1 44 1 -0.00332 0.02509 0.00298 -0.11546 0.03664 2 44 1 0.02049 -0.09278 0.01669 0.25781 -0.14886 3 44 1 -0.00098 -0.01230 -0.01742 0.06193 -0.04781 1 45 1 0.00949 -0.04220 0.01351 0.11855 -0.07094 2 45 1 0.02402 -0.11304 0.02485 0.29812 -0.16307 3 45 1 0.00974 -0.07228 0.00891 0.17049 -0.08382 1 46 6 0.00578 0.06982 0.02814 0.04527 0.03625 2 46 6 -0.00192 -0.00856 -0.01573 -0.01661 0.06582 3 46 6 0.00167 0.02155 0.00675 0.02089 -0.00124 1 47 6 0.00384 0.02230 0.02441 0.01350 -0.02936 2 47 6 -0.00208 -0.03202 -0.01397 -0.00346 -0.00527 3 47 6 0.00214 0.03209 0.01699 -0.00836 -0.01316 1 48 6 0.00023 -0.02238 -0.00397 -0.00043 0.01234 2 48 6 -0.00223 -0.04273 -0.01837 0.03161 -0.02603 3 48 6 0.00282 0.03452 0.02048 0.01665 -0.03589 1 49 6 -0.00053 -0.02288 -0.00860 -0.01932 0.03759 2 49 6 -0.00063 0.00280 0.00382 0.03405 -0.03626 3 49 6 0.00285 0.03010 0.01859 0.07265 -0.07041 1 50 6 0.00396 0.04329 0.00669 0.01090 0.10444 2 50 6 0.00313 0.03178 0.00273 0.03950 0.08295 3 50 6 0.00292 0.04365 0.02220 0.06424 -0.06397 1 51 1 0.00748 0.09520 0.03148 0.07790 0.06409 2 51 1 -0.00353 -0.03346 -0.02095 -0.04537 0.04941 3 51 1 0.00247 0.02620 -0.00182 0.00863 0.08850 1 52 1 0.00136 -0.00174 -0.00382 -0.05231 0.10039 2 52 1 0.00086 -0.00140 -0.00185 0.02938 0.00427 3 52 1 0.00162 0.02165 0.01097 -0.00952 -0.00677 1 53 1 0.00168 0.02395 0.01594 -0.05092 0.05291 2 53 1 -0.00093 0.02720 0.02124 -0.00090 -0.07477 3 53 1 0.00196 0.04512 0.03085 0.04121 -0.11060 1 54 1 0.00693 0.06366 0.02181 0.00057 0.11202 2 54 1 0.00482 0.04392 0.01198 0.03926 0.07915 3 54 1 0.00584 0.07234 0.04201 0.10899 -0.11151 1 55 1 0.00737 0.06718 0.04928 0.03122 -0.05400 2 55 1 -0.00209 -0.03550 -0.01541 0.00643 -0.01112 3 55 1 0.00290 0.05284 0.02671 -0.04271 0.00710 1 56 8 0.00346 0.02543 0.02597 -0.00980 -0.02562 2 56 8 -0.00341 -0.03502 -0.01879 -0.04810 0.03602 3 56 8 0.00130 0.02309 0.01374 -0.02859 -0.01367 1 57 8 0.00280 0.00661 0.02010 -0.00742 -0.03152 2 57 8 0.00234 0.03075 0.01737 0.00357 -0.01815 3 57 8 0.00259 0.03114 0.01134 0.03872 -0.00033 1 58 1 0.00317 0.00095 0.02205 0.03745 -0.14108 2 58 1 0.00410 0.08187 0.04236 -0.10947 0.10940 3 58 1 0.00346 0.06059 0.02460 -0.03383 0.09558 1 59 8 -0.00304 -0.08141 -0.01712 0.05837 -0.10846 2 59 8 -0.00117 -0.02440 -0.01485 0.01226 0.01617 3 59 8 0.00684 0.08855 0.04308 0.01207 0.00060 1 60 1 -0.00310 -0.08091 -0.02115 0.07380 -0.11121 2 60 1 -0.00045 -0.00211 -0.01360 -0.02673 0.08641 3 60 1 0.00707 0.09084 0.05090 -0.02119 0.01413 1 61 8 -0.00834 -0.14558 -0.05638 -0.04301 -0.04046 2 61 8 0.00157 0.06466 0.03549 -0.00297 -0.03993 3 61 8 0.00739 0.01360 -0.00734 0.21327 0.03081 1 62 1 -0.01378 -0.11306 -0.03733 -0.15777 -0.07914 2 62 1 0.00975 0.06806 0.02011 0.16741 0.07193 3 62 1 0.00810 0.03881 -0.00206 0.22717 0.06535 1 63 6 0.00283 0.03500 0.01824 0.02992 -0.01084 2 63 6 -0.00020 0.01072 0.00014 0.01592 -0.00621 3 63 6 -0.00234 -0.02894 -0.01702 -0.02053 0.01113 1 64 8 0.00067 0.01506 0.00506 0.01293 -0.00099 2 64 8 0.00050 0.00723 0.00413 0.01426 -0.01937 3 64 8 -0.00289 -0.04856 -0.02202 -0.03797 0.01037 1 65 8 0.00021 -0.00120 0.00439 -0.01503 -0.01140 2 65 8 0.00020 0.01313 0.00389 0.01858 -0.02116 3 65 8 -0.00772 -0.08630 -0.05307 -0.08880 0.08424 1 66 6 0.00234 0.04063 0.02064 0.04477 -0.05984 2 66 6 0.00076 0.01266 0.00662 0.02393 -0.03434 3 66 6 -0.00551 -0.09897 -0.04562 -0.11765 0.11620 1 67 1 0.00574 0.08924 0.04526 0.05547 -0.07587 2 67 1 -0.00144 -0.02481 -0.01320 -0.02902 0.04881 3 67 1 -0.00368 -0.07631 -0.03474 -0.13970 0.15150 1 68 1 -0.00144 -0.01191 -0.00539 0.04377 -0.06518 2 68 1 0.00230 0.04317 0.02074 0.07768 -0.10356 3 68 1 -0.00460 -0.08778 -0.04005 -0.12769 0.13224 1 69 1 0.00344 0.05630 0.02931 0.05188 -0.07420 2 69 1 0.00192 0.02963 0.01746 0.03620 -0.06542 3 69 1 -0.01028 -0.16825 -0.07970 -0.14389 0.14569 36 37 38 39 40 A A A A A Frequencies --- 278.6146 282.7651 290.3376 297.2436 312.7152 Reduced masses --- 4.0506 4.4735 1.4056 3.9180 4.0904 Force constants --- 0.1853 0.2107 0.0698 0.2040 0.2357 IR Intensities --- 4.9359 8.1969 201.0828 7.8382 7.5545 Coord Atom Element: 1 1 6 -0.02973 -0.03572 0.00115 -0.00066 0.02964 2 1 6 -0.01892 -0.02022 0.00295 0.01760 -0.03662 3 1 6 0.00295 0.04006 -0.01200 -0.13053 0.01039 1 2 6 -0.02841 -0.03446 0.00188 0.01323 -0.06839 2 2 6 0.02252 0.04911 -0.00331 0.02160 0.08663 3 2 6 0.01104 0.04388 -0.00248 0.01283 0.04137 1 3 6 -0.01847 -0.00291 -0.00397 -0.02897 -0.06223 2 3 6 -0.00932 -0.02161 -0.00093 -0.06059 0.02817 3 3 6 0.01923 0.07935 -0.00725 0.01863 0.03452 1 4 6 -0.01640 -0.00900 -0.00509 -0.05715 -0.05416 2 4 6 -0.01552 -0.01248 -0.00453 -0.08461 -0.01715 3 4 6 0.00674 0.04342 -0.00909 -0.07430 0.02972 1 5 6 -0.03459 -0.02939 -0.00392 -0.04952 -0.03205 2 5 6 -0.00374 -0.02052 0.00423 0.01044 -0.00691 3 5 6 -0.00358 0.04845 -0.01616 -0.16127 -0.02340 1 6 1 -0.03961 -0.01598 -0.01038 -0.11732 -0.08980 2 6 1 0.00725 -0.02189 0.00446 0.00160 0.03469 3 6 1 0.01904 0.10131 -0.00858 0.02775 0.06781 1 7 1 -0.04171 -0.03834 -0.01019 -0.14487 -0.11992 2 7 1 -0.01071 0.02091 -0.01036 -0.14520 -0.00789 3 7 1 0.00465 0.04457 -0.01078 -0.09811 0.02500 1 8 1 -0.03202 -0.02938 -0.00405 -0.03983 -0.04307 2 8 1 -0.00577 -0.00907 0.00131 -0.05018 -0.01632 3 8 1 0.00569 0.05933 -0.01915 -0.17313 -0.06764 1 9 1 -0.05027 -0.14233 0.01828 0.04738 -0.14988 2 9 1 0.01846 0.03350 0.00133 0.08095 0.02858 3 9 1 0.02578 0.11564 -0.00804 0.11067 -0.00727 1 10 8 -0.02880 -0.01928 -0.00058 -0.01810 0.03795 2 10 8 0.01232 0.00503 0.00592 0.10979 -0.01119 3 10 8 0.00356 0.06484 -0.01327 -0.14200 0.05538 1 11 8 -0.00882 -0.04377 0.00628 0.00987 -0.03521 2 11 8 0.07767 0.17378 -0.01660 0.02814 0.20611 3 11 8 0.02324 -0.06864 0.01646 0.00078 0.16378 1 12 8 0.02568 -0.05399 0.01769 0.06329 0.08829 2 12 8 0.01267 -0.00757 0.00233 0.01811 0.01232 3 12 8 0.02320 0.14796 -0.01830 0.10156 -0.13298 1 13 1 -0.09068 0.08368 -0.01353 0.16950 -0.32994 2 13 1 0.01829 -0.03907 0.00416 -0.06440 0.09346 3 13 1 0.19975 -0.00649 0.02843 0.11203 0.36772 1 14 8 0.06745 0.07258 0.00039 0.06216 0.06451 2 14 8 0.00918 0.00184 -0.00157 -0.03870 0.01332 3 14 8 0.00635 0.00100 -0.00347 -0.02134 0.00666 1 15 1 0.15398 0.14666 -0.02422 -0.05554 0.45207 2 15 1 -0.02355 -0.01369 -0.00701 -0.11923 -0.00386 3 15 1 -0.03112 -0.04412 0.02256 0.15992 -0.29514 1 16 6 -0.03184 -0.02592 -0.00082 -0.02552 0.00657 2 16 6 -0.03553 -0.02146 -0.00245 -0.05141 -0.02306 3 16 6 -0.01073 -0.01529 0.00081 -0.00351 -0.00598 1 17 8 -0.01549 -0.01341 -0.00179 -0.04267 -0.02284 2 17 8 -0.02275 -0.00804 -0.00460 -0.07054 -0.00805 3 17 8 -0.00931 -0.01872 0.00213 0.00580 -0.01180 1 18 8 -0.04453 -0.03484 -0.00040 -0.03497 -0.02227 2 18 8 -0.04431 -0.05522 0.00564 0.03123 0.00154 3 18 8 -0.03783 -0.06866 0.01141 0.08812 -0.01571 1 19 6 -0.00291 -0.03891 0.01003 0.09549 -0.01418 2 19 6 -0.00370 -0.03044 0.00740 0.06951 -0.00558 3 19 6 0.02521 -0.05589 0.02385 0.26572 0.00172 1 20 1 0.04310 0.02496 -0.00153 -0.02681 -0.03191 2 20 1 -0.01638 -0.02145 0.00127 -0.00388 -0.00755 3 20 1 0.08005 -0.04440 0.03277 0.38068 -0.00248 1 21 1 -0.00968 -0.04714 0.01142 0.11078 -0.01086 2 21 1 -0.03635 -0.06674 0.01240 0.12237 0.00676 3 21 1 -0.00487 -0.12215 0.04009 0.44482 0.01728 1 22 1 -0.03127 -0.10407 0.02716 0.28876 0.00950 2 22 1 0.06351 -0.01473 0.01800 0.20713 -0.01008 3 22 1 0.03141 -0.02709 0.01475 0.16050 -0.00875 1 23 6 0.05333 0.05418 -0.00471 -0.00049 -0.01763 2 23 6 0.01582 0.01825 -0.00034 0.00420 -0.02154 3 23 6 0.02603 -0.09603 0.01755 -0.03300 -0.01346 1 24 6 0.01076 0.01390 -0.01156 -0.01249 0.00489 2 24 6 -0.03449 0.01642 -0.01659 0.00871 -0.00684 3 24 6 -0.02371 -0.00100 -0.00684 0.00314 -0.00027 1 25 6 0.04791 0.03316 0.00251 -0.00920 0.00910 2 25 6 0.01375 0.02753 -0.00530 0.00547 0.00440 3 25 6 -0.03510 -0.00768 -0.01249 0.00309 0.00509 1 26 6 0.04829 0.02945 0.00124 -0.00528 0.00160 2 26 6 0.08477 0.05001 0.00382 0.00435 -0.01782 3 26 6 0.01819 -0.03666 0.00526 -0.01323 0.04651 1 27 6 0.04952 -0.00453 0.00512 -0.01117 -0.04960 2 27 6 0.06591 0.10128 -0.00787 0.01107 -0.02385 3 27 6 0.02821 -0.11093 0.02187 -0.02276 0.06326 1 28 1 0.00244 0.16464 -0.03278 0.03192 -0.01863 2 28 1 0.05876 -0.03889 0.01801 -0.01793 -0.05350 3 28 1 0.01832 -0.06556 0.01138 -0.02593 -0.02423 1 29 1 -0.02581 -0.02471 -0.00037 -0.01506 0.01509 2 29 1 0.01224 0.02172 -0.00370 0.00426 0.00612 3 29 1 -0.06287 0.02036 -0.02917 0.01288 0.00183 1 30 1 0.01441 0.04332 -0.00899 -0.00018 0.02277 2 30 1 0.08657 -0.01104 0.01639 -0.00174 0.10230 3 30 1 0.01619 -0.06214 0.00987 -0.01557 0.09277 1 31 1 0.07782 0.03058 0.00155 -0.01845 -0.03283 2 31 1 0.09177 0.11627 -0.00909 0.00400 -0.03603 3 31 1 0.01435 -0.15422 0.02719 -0.01857 0.01496 1 32 1 -0.07655 0.04158 -0.04258 0.00502 -0.00953 2 32 1 0.02431 -0.04091 0.00557 -0.00885 -0.01861 3 32 1 -0.04962 -0.02479 -0.01531 0.00338 -0.02011 1 33 8 0.11286 -0.08214 0.02801 -0.04424 -0.01985 2 33 8 -0.00343 -0.01574 -0.00423 -0.00222 -0.01213 3 33 8 -0.06897 0.05498 -0.02871 0.01843 0.00787 1 34 8 -0.02855 0.02736 -0.02353 -0.00436 -0.00250 2 34 8 -0.10799 0.07125 -0.03917 0.02490 -0.01354 3 34 8 0.04911 0.01565 0.03165 -0.00914 0.01795 1 35 8 0.11247 0.10149 0.00193 0.00529 -0.03548 2 35 8 -0.02362 -0.05823 0.00871 -0.01098 0.00097 3 35 8 -0.00331 -0.00373 -0.00402 0.00670 -0.04023 1 36 1 0.08024 0.06555 -0.00326 0.00255 -0.02302 2 36 1 -0.07360 -0.12040 0.00472 -0.01791 0.02121 3 36 1 0.00764 0.03419 -0.01883 0.01960 -0.04549 1 37 8 0.01489 0.03307 -0.00044 0.00915 0.12222 2 37 8 0.12323 0.05342 0.00600 -0.00895 -0.12358 3 37 8 0.09626 0.04780 0.00378 -0.01446 -0.17889 1 38 1 0.05132 -0.01563 0.00724 0.00204 -0.04807 2 38 1 0.17389 0.16467 -0.00166 -0.00231 -0.24503 3 38 1 0.11600 0.03498 0.00657 -0.01694 -0.26329 1 39 6 -0.01879 0.03644 -0.00823 0.00787 0.00336 2 39 6 -0.01891 -0.04380 0.00679 -0.00780 -0.01453 3 39 6 0.01386 -0.07638 0.01674 -0.02263 -0.01317 1 40 8 -0.04792 0.00026 -0.00605 0.00517 0.00385 2 40 8 0.00933 -0.05419 0.01369 -0.01726 -0.01750 3 40 8 -0.00801 -0.00515 0.00112 -0.00135 -0.00927 1 41 8 -0.03861 0.02715 -0.00853 0.00996 0.00802 2 41 8 -0.06421 -0.15960 0.02295 -0.03037 -0.01220 3 41 8 -0.05676 -0.02543 -0.00099 0.00752 0.01294 1 42 6 -0.06283 0.00387 -0.00907 0.00811 0.00874 2 42 6 -0.13812 -0.00244 -0.01310 0.01810 0.03118 3 42 6 -0.06818 0.00660 -0.00713 0.01199 0.01840 1 43 1 -0.14631 0.02894 -0.02228 0.02851 0.04192 2 43 1 -0.15770 -0.01290 -0.01650 0.02173 0.04410 3 43 1 -0.08001 0.01549 -0.00899 0.01527 0.02157 1 44 1 0.05530 -0.03205 0.01193 -0.01873 -0.03070 2 44 1 -0.18016 0.01323 -0.02069 0.02780 0.04375 3 44 1 -0.08376 -0.00801 -0.00894 0.01442 0.03241 1 45 1 -0.10368 0.01756 -0.01702 0.01693 0.01786 2 45 1 -0.18641 0.02444 -0.02178 0.03015 0.04277 3 45 1 -0.09202 0.02447 -0.01104 0.01865 0.02453 1 46 6 -0.02028 0.02737 -0.00285 0.00047 -0.00324 2 46 6 -0.03872 0.02938 -0.01070 0.00478 -0.00302 3 46 6 0.03317 -0.01537 -0.00369 -0.00695 0.00078 1 47 6 -0.02859 0.00683 -0.00456 0.00829 -0.00042 2 47 6 0.00700 -0.01441 0.00090 -0.00161 0.00429 3 47 6 0.00832 -0.01532 -0.04794 0.00962 -0.00042 1 48 6 -0.03466 0.00464 -0.00812 0.00487 0.00224 2 48 6 0.03085 -0.02776 0.03450 -0.01164 0.00868 3 48 6 0.02072 -0.02335 -0.03069 0.00634 -0.00017 1 49 6 -0.03746 0.00925 -0.02731 0.00669 -0.00061 2 49 6 0.03604 -0.00499 0.02089 -0.00437 -0.00621 3 49 6 0.06068 -0.03734 0.01729 -0.00737 0.00159 1 50 6 -0.04817 0.03324 -0.02780 0.00242 -0.00571 2 50 6 -0.06690 0.04239 -0.02759 0.01324 -0.01519 3 50 6 0.07424 -0.03027 0.02669 -0.01305 0.00431 1 51 1 -0.01074 0.02124 -0.03209 0.00192 -0.00510 2 51 1 -0.05013 0.03575 0.01201 0.00374 -0.00164 3 51 1 -0.02261 0.01789 -0.03432 0.00071 -0.00467 1 52 1 -0.09435 0.03479 -0.05453 0.01527 -0.00018 2 52 1 -0.00700 0.00119 0.03545 -0.00699 0.00381 3 52 1 0.01145 -0.02433 -0.05578 0.00903 0.00148 1 53 1 -0.07576 0.03495 -0.07313 0.02340 -0.00965 2 53 1 0.06654 -0.00580 0.02189 -0.00680 -0.00326 3 53 1 0.09726 -0.04044 0.02578 -0.01233 0.00572 1 54 1 -0.09410 0.05844 -0.04537 0.01435 -0.01197 2 54 1 -0.08379 0.05283 -0.03255 0.01805 -0.01739 3 54 1 0.10636 -0.04068 0.05093 -0.01836 0.00139 1 55 1 -0.02325 0.00780 -0.02028 0.01544 -0.00878 2 55 1 0.01646 -0.02322 0.00262 -0.00377 0.00644 3 55 1 -0.03240 0.02144 -0.05644 0.02031 -0.01219 1 56 8 -0.03299 0.03129 0.03916 0.00003 -0.00159 2 56 8 -0.04634 0.03131 0.01319 0.00394 -0.00139 3 56 8 0.01153 -0.00227 -0.00858 0.00021 0.00004 1 57 8 -0.04165 0.01472 0.00138 0.01005 -0.00097 2 57 8 0.00461 -0.00409 -0.03086 0.01082 -0.01260 3 57 8 0.01515 -0.01783 -0.00767 -0.00396 0.01201 1 58 1 0.16797 -0.28669 -0.50434 0.08528 -0.01021 2 58 1 -0.30558 0.43699 0.61998 -0.06961 -0.02991 3 58 1 -0.20447 0.29519 0.46856 -0.06585 0.00479 1 59 8 0.03802 -0.03438 0.07032 -0.00870 0.00132 2 59 8 0.00936 -0.02040 0.00133 -0.00721 0.01114 3 59 8 -0.04322 0.03405 -0.00685 0.01468 -0.01710 1 60 1 0.09881 -0.11866 -0.07004 0.00513 0.00911 2 60 1 -0.01667 -0.01355 -0.06237 -0.00089 0.01823 3 60 1 -0.15891 0.19087 0.24520 -0.01018 -0.03057 1 61 8 0.02974 -0.05050 0.00513 -0.00892 0.02293 2 61 8 0.02928 0.01975 -0.00004 0.00266 -0.01057 3 61 8 0.00284 -0.04581 0.03523 -0.01004 -0.01155 1 62 1 0.03620 0.01344 -0.01278 0.00295 0.02577 2 62 1 -0.02851 -0.00832 0.01047 -0.00134 -0.02930 3 62 1 -0.02387 -0.01607 0.02817 -0.00387 -0.02035 1 63 6 -0.00198 0.00723 0.00691 0.00066 -0.00224 2 63 6 0.03348 -0.02010 -0.00965 -0.00396 0.00120 3 63 6 0.02002 -0.01535 -0.00445 -0.00607 0.00167 1 64 8 -0.00098 0.00010 -0.00611 0.00244 -0.00118 2 64 8 0.02719 -0.01755 0.00055 -0.00414 0.00096 3 64 8 0.00416 -0.01144 -0.00100 -0.00421 0.00163 1 65 8 -0.01939 0.01034 0.00706 0.00406 -0.00203 2 65 8 0.03980 -0.02417 -0.00445 -0.00487 0.00139 3 65 8 -0.02884 0.00585 -0.03229 0.00200 0.00077 1 66 6 0.07240 -0.04355 -0.00495 -0.00740 0.00270 2 66 6 0.04914 -0.03232 -0.00134 -0.00690 0.00216 3 66 6 -0.14567 0.08383 0.00011 0.01698 -0.00566 1 67 1 0.08937 -0.05134 -0.00335 -0.01022 0.00378 2 67 1 -0.06266 0.03859 -0.00116 0.00884 -0.00363 3 67 1 -0.19704 0.11898 0.00108 0.02396 -0.00813 1 68 1 0.08584 -0.05544 -0.00701 -0.00876 0.00302 2 68 1 0.14745 -0.09473 -0.00055 -0.02135 0.00697 3 68 1 -0.16958 0.10047 0.00070 0.02026 -0.00660 1 69 1 0.08945 -0.05354 -0.00469 -0.00985 0.00380 2 69 1 0.08608 -0.05422 -0.00135 -0.01182 0.00441 3 69 1 -0.18217 0.10524 -0.00020 0.02269 -0.00753 41 42 43 44 45 A A A A A Frequencies --- 325.9946 336.0854 340.2420 341.8195 348.9504 Reduced masses --- 4.6225 4.1287 1.2166 5.1146 6.2149 Force constants --- 0.2894 0.2748 0.0830 0.3521 0.4459 IR Intensities --- 7.7853 7.3390 213.4363 10.7398 8.8189 Coord Atom Element: 1 1 6 0.00314 -0.00376 0.00390 -0.07957 -0.01243 2 1 6 -0.00316 0.00432 0.00796 0.14830 0.00702 3 1 6 -0.00319 0.00029 -0.01427 -0.04027 0.00222 1 2 6 0.00313 0.00012 0.00530 -0.03324 0.02414 2 2 6 -0.00313 0.00305 -0.01567 -0.05765 -0.03775 3 2 6 -0.00730 0.00608 -0.01745 0.03060 -0.01515 1 3 6 0.00849 -0.00567 -0.01564 -0.02310 0.01182 2 3 6 -0.00517 0.00092 -0.00495 -0.07515 0.00512 3 3 6 -0.00122 0.00387 -0.01590 0.03005 -0.02934 1 4 6 0.01026 -0.00891 -0.00800 -0.07619 0.01867 2 4 6 0.00096 -0.00424 -0.01409 -0.08664 0.01956 3 4 6 -0.00401 0.00303 0.00660 0.01562 -0.00729 1 5 6 0.01212 -0.01163 -0.00028 -0.13997 0.01292 2 5 6 -0.00525 0.00397 -0.00743 0.08972 0.00489 3 5 6 0.00119 -0.00312 -0.01017 -0.05172 0.01481 1 6 1 0.01345 -0.01140 -0.00529 -0.08730 0.03227 2 6 1 -0.00629 0.00213 -0.00480 -0.03461 0.00127 3 6 1 -0.00710 0.01117 -0.02286 0.04672 -0.05328 1 7 1 0.01577 -0.01257 0.02817 -0.12233 0.05032 2 7 1 -0.00295 -0.00425 -0.05460 -0.04992 0.01559 3 7 1 -0.00451 0.00307 0.00712 0.01880 -0.00358 1 8 1 0.01644 -0.01538 0.00522 -0.21117 0.02088 2 8 1 -0.01368 0.01132 -0.03682 0.26361 -0.00220 3 8 1 0.01056 -0.01136 -0.01154 -0.18796 0.03858 1 9 1 -0.00430 0.00414 0.01618 -0.05470 0.07969 2 9 1 0.00310 0.00012 -0.01187 -0.07363 -0.02398 3 9 1 0.01263 -0.00387 -0.01963 0.01586 -0.03488 1 10 8 -0.00161 0.00170 0.00640 -0.01695 -0.01925 2 10 8 0.00463 -0.00155 0.00043 -0.07373 -0.00103 3 10 8 -0.01601 0.01347 -0.02466 0.12339 -0.03070 1 11 8 -0.00575 0.00493 0.00948 -0.03963 0.03269 2 11 8 0.00182 -0.00056 -0.01707 -0.05809 -0.08428 3 11 8 -0.03372 0.01576 -0.00999 -0.02876 0.01892 1 12 8 -0.02505 0.01424 -0.03354 0.18250 -0.00511 2 12 8 0.00040 -0.00102 0.01823 -0.05772 0.00568 3 12 8 0.03814 -0.01675 0.03298 -0.07763 -0.01319 1 13 1 0.06392 -0.03191 0.12106 -0.26614 0.04030 2 13 1 -0.01779 0.00761 -0.02303 -0.00543 -0.00132 3 13 1 -0.06621 0.03908 -0.12686 0.53413 -0.07152 1 14 8 0.00317 -0.00526 -0.05309 -0.10002 -0.02703 2 14 8 0.00009 -0.00429 -0.02235 -0.12426 0.01170 3 14 8 0.00301 0.00028 0.05833 -0.09126 0.00999 1 15 1 -0.03870 0.06416 0.72973 -0.07755 -0.01282 2 15 1 -0.00441 0.00203 0.02849 -0.02600 0.02291 3 15 1 0.04212 -0.06349 -0.64098 -0.20976 -0.01351 1 16 6 -0.00002 -0.00024 0.00778 0.02355 -0.01132 2 16 6 -0.00241 0.00205 0.00746 0.13145 0.00099 3 16 6 0.00089 -0.00171 0.00041 0.00031 0.00427 1 17 8 -0.00068 -0.00044 0.00247 0.06226 0.00574 2 17 8 0.00012 -0.00158 0.00096 0.02180 0.00352 3 17 8 0.00040 -0.00109 0.00060 0.01948 0.00576 1 18 8 -0.00185 0.00202 0.01290 0.14604 -0.00611 2 18 8 -0.00058 0.00170 0.01855 0.10579 -0.01638 3 18 8 0.00078 0.00087 0.02008 0.13326 -0.00937 1 19 6 0.00488 -0.00284 0.00828 -0.00243 0.00141 2 19 6 0.00210 -0.00119 0.00599 0.01128 -0.00020 3 19 6 0.00624 -0.00203 0.00877 -0.05039 -0.00186 1 20 1 -0.00110 0.00248 0.00286 0.02386 0.00578 2 20 1 0.00123 -0.00175 0.00357 0.02010 0.00234 3 20 1 0.00514 0.00228 0.01201 -0.05668 -0.00639 1 21 1 0.00555 -0.00348 0.00872 -0.00571 0.00089 2 21 1 0.00487 -0.00405 0.00776 0.00587 -0.00196 3 21 1 0.01420 -0.00765 0.01578 -0.10678 -0.00592 1 22 1 0.01312 -0.00873 0.01545 -0.06700 -0.00455 2 22 1 0.00159 0.00344 0.01037 -0.00959 -0.00539 3 22 1 0.00237 0.00029 0.00502 -0.01745 0.00137 1 23 6 -0.00304 -0.00278 0.00146 -0.01636 0.04098 2 23 6 0.00789 -0.00174 0.00136 -0.01104 0.01217 3 23 6 -0.01408 0.01254 0.00000 -0.02551 -0.02001 1 24 6 0.00754 -0.02233 0.00107 -0.00835 -0.04084 2 24 6 0.01864 -0.05616 -0.00277 0.01699 0.14714 3 24 6 0.01731 -0.01809 -0.00156 -0.01237 0.08498 1 25 6 0.00038 0.01866 0.00122 0.00919 -0.01665 2 25 6 0.00555 -0.02935 -0.00414 0.03189 0.12369 3 25 6 0.01132 -0.03103 -0.00268 -0.01918 0.05206 1 26 6 -0.00454 0.01692 0.00069 -0.00641 -0.01068 2 26 6 -0.01151 0.00663 -0.00354 0.04599 0.05668 3 26 6 -0.00617 -0.00127 -0.00469 -0.01261 0.03420 1 27 6 -0.00469 0.01072 0.00820 -0.03449 0.01516 2 27 6 0.00704 -0.00095 -0.00135 0.01110 -0.00238 3 27 6 -0.03025 0.01351 -0.00686 0.00044 0.05284 1 28 1 0.02303 -0.03987 0.00277 -0.01829 0.06397 2 28 1 -0.00153 0.03284 0.00526 -0.04788 -0.09870 3 28 1 -0.00499 0.00780 0.00193 -0.04239 -0.05284 1 29 1 0.01846 -0.00321 0.00543 -0.03487 0.00827 2 29 1 0.00470 -0.02682 -0.00382 0.02852 0.11535 3 29 1 0.02866 -0.07550 -0.00469 -0.01037 0.17408 1 30 1 0.01324 0.00269 -0.00145 -0.03611 -0.02046 2 30 1 -0.03313 0.01751 -0.01448 0.02989 0.07539 3 30 1 -0.01336 0.00197 -0.00881 -0.02049 0.04268 1 31 1 -0.00250 0.00658 0.00370 -0.03879 0.00244 2 31 1 0.00625 -0.01142 -0.00429 0.01260 0.02014 3 31 1 -0.03651 0.00850 -0.00234 0.01172 0.10869 1 32 1 0.00101 -0.06960 0.00191 -0.00773 -0.16621 2 32 1 0.00823 -0.02471 -0.00250 0.00248 0.16544 3 32 1 0.00288 -0.03284 -0.00082 -0.02426 -0.00816 1 33 8 -0.02321 0.02685 -0.00073 -0.03391 -0.00178 2 33 8 0.01337 -0.03410 -0.00106 0.00611 0.14214 3 33 8 0.02605 -0.06530 -0.00065 -0.00025 0.12855 1 34 8 0.00340 -0.03798 0.00015 -0.00873 -0.13455 2 34 8 0.00948 -0.04318 0.00117 0.03150 0.04181 3 34 8 0.05973 0.07062 0.00062 0.00354 0.23197 1 35 8 -0.04928 0.04556 0.00118 0.08907 -0.13769 2 35 8 0.00487 -0.00265 0.00289 -0.02329 0.00594 3 35 8 -0.03489 0.01288 0.00241 0.01295 -0.14685 1 36 1 -0.02112 0.03988 0.00188 0.04823 -0.12000 2 36 1 0.04477 -0.01323 0.00400 -0.08776 0.03736 3 36 1 -0.02552 0.01705 0.00043 0.03417 -0.13571 1 37 8 -0.01388 -0.00077 -0.01671 -0.02124 0.04138 2 37 8 -0.00417 0.02318 0.01134 0.06516 0.02509 3 37 8 -0.00669 0.01687 0.01423 0.06534 0.01034 1 38 1 -0.01724 0.01282 0.00537 0.10862 0.05651 2 38 1 0.00086 0.03355 0.01424 0.05756 -0.01537 3 38 1 -0.00781 0.02368 0.02376 0.12316 0.01293 1 39 6 -0.00252 -0.00425 -0.00031 0.02032 0.04136 2 39 6 0.00495 0.00738 0.00460 -0.02686 -0.04113 3 39 6 -0.00907 0.02435 -0.00061 -0.03874 -0.08535 1 40 8 0.00362 -0.00902 0.00052 0.01705 0.02826 2 40 8 -0.00665 0.02362 -0.00008 -0.03806 -0.07495 3 40 8 0.00194 0.00569 -0.00005 -0.01828 -0.02187 1 41 8 0.00048 -0.00567 -0.00169 0.01756 0.02658 2 41 8 0.00254 0.02818 0.01203 -0.05809 -0.16585 3 41 8 0.01115 -0.00189 -0.00279 -0.02408 -0.05379 1 42 6 0.00442 -0.01317 0.00199 0.02752 0.04524 2 42 6 0.00399 -0.00243 0.00045 0.02787 -0.01471 3 42 6 0.00453 -0.00791 -0.00112 0.01639 0.00787 1 43 1 0.01077 -0.03284 0.00022 0.07165 0.08678 2 43 1 0.00674 -0.01926 0.00100 0.05068 0.01684 3 43 1 0.00512 -0.00724 -0.00143 0.01912 0.00798 1 44 1 -0.00379 0.00775 0.00044 -0.02703 -0.00667 2 44 1 0.00671 -0.00727 0.00069 0.04426 -0.00095 3 44 1 0.00754 -0.02657 -0.00042 0.04117 0.04061 1 45 1 0.00631 -0.01421 0.00124 0.03843 0.04870 2 45 1 0.00555 -0.00180 0.00006 0.04010 -0.01029 3 45 1 0.00456 -0.00599 -0.00111 0.02187 0.00851 1 46 6 0.04270 0.00001 0.00023 0.00527 -0.04343 2 46 6 -0.02449 0.06736 -0.00051 -0.00789 0.01439 3 46 6 0.03998 -0.10052 0.00214 0.01028 -0.04391 1 47 6 0.04064 0.00090 0.00043 0.00792 -0.01953 2 47 6 0.03059 0.04849 -0.00113 -0.00416 0.02569 3 47 6 0.02225 0.06459 -0.00279 0.00319 0.00011 1 48 6 0.03248 -0.01678 0.00083 0.00151 -0.01656 2 48 6 0.05552 0.04140 -0.00051 -0.00688 0.04114 3 48 6 0.00265 0.05719 -0.00208 0.00017 0.01618 1 49 6 0.01812 -0.04324 0.00082 0.00452 -0.04451 2 49 6 -0.02406 0.04136 -0.00111 0.00026 -0.03612 3 49 6 0.01893 0.02712 0.00029 -0.00085 0.01730 1 50 6 0.03053 -0.07452 0.00142 0.00631 -0.09731 2 50 6 -0.03269 0.00161 0.00045 0.00825 -0.07713 3 50 6 0.03988 -0.01474 0.00076 0.00274 0.01531 1 51 1 0.04175 -0.04214 0.00071 0.00990 -0.06974 2 51 1 -0.02077 0.09611 -0.00081 -0.01109 0.03040 3 51 1 0.03683 -0.17357 0.00316 0.01909 -0.10539 1 52 1 0.04654 -0.04238 0.00015 0.00535 -0.06382 2 52 1 0.01846 0.01195 0.00073 -0.00717 0.02308 3 52 1 0.03312 0.06134 -0.00314 0.00238 0.00214 1 53 1 0.01252 -0.00922 -0.00073 0.01267 -0.09880 2 53 1 0.00602 0.03500 -0.00197 0.00612 -0.03009 3 53 1 0.04914 0.01462 -0.00019 0.00488 0.03411 1 54 1 0.05645 -0.13594 0.00243 0.02909 -0.06442 2 54 1 -0.02119 -0.02364 0.00070 0.01794 -0.06845 3 54 1 0.03994 -0.00468 -0.00013 0.00313 -0.03416 1 55 1 -0.09002 -0.04267 0.00064 0.00510 -0.01552 2 55 1 0.05234 0.04954 -0.00131 -0.00377 0.02655 3 55 1 -0.11686 0.04987 -0.00186 -0.00166 -0.00179 1 56 8 0.03865 0.00750 -0.00017 0.00651 -0.01737 2 56 8 -0.01136 0.10825 -0.00141 -0.00988 0.03262 3 56 8 0.03725 0.04047 -0.00230 0.00387 -0.00528 1 57 8 0.04233 0.02055 -0.00034 0.00928 -0.01254 2 57 8 -0.21977 -0.02567 -0.00012 -0.01367 0.02482 3 57 8 0.20281 0.08348 -0.00256 0.00882 -0.02118 1 58 1 -0.34491 0.16679 -0.01227 -0.02244 0.09151 2 58 1 -0.13279 -0.33175 0.01910 0.01271 -0.08395 3 58 1 0.34418 -0.11863 0.01081 0.03096 -0.10582 1 59 8 -0.15750 0.02285 0.00092 -0.02470 0.11188 2 59 8 0.15856 0.04152 -0.00113 0.00402 -0.00785 3 59 8 -0.25086 -0.00522 0.00058 -0.01743 0.02713 1 60 1 -0.00667 0.09299 -0.00263 -0.01177 0.06622 2 60 1 0.39479 0.03459 -0.00217 0.03040 -0.10701 3 60 1 -0.49847 -0.13417 0.00709 -0.03806 0.09948 1 61 8 0.03156 -0.07660 0.00105 -0.00095 0.15598 2 61 8 0.00944 0.04914 -0.00148 0.01108 -0.07385 3 61 8 -0.06353 0.05794 0.00033 -0.02798 -0.13395 1 62 1 0.09227 -0.07586 0.01025 0.03321 0.36087 2 62 1 -0.09512 0.08268 -0.00795 -0.02589 -0.37634 3 62 1 -0.07977 0.07884 0.00290 -0.02427 -0.16359 1 63 6 0.01558 0.06946 -0.00091 -0.00253 -0.00125 2 63 6 -0.00432 -0.03249 0.00091 -0.00116 0.00123 3 63 6 0.01748 -0.14815 0.00388 0.00977 -0.03819 1 64 8 -0.01100 0.08342 -0.00155 -0.00733 0.02056 2 64 8 0.00188 -0.06780 0.00137 0.00362 -0.01315 3 64 8 0.01337 -0.18449 0.00375 0.01328 -0.04835 1 65 8 -0.00394 0.07866 -0.00157 -0.00303 0.00885 2 65 8 -0.00117 -0.03930 0.00102 0.00050 -0.00176 3 65 8 -0.02683 -0.10001 0.00324 0.00015 -0.00895 1 66 6 0.01068 -0.08764 0.00099 0.00780 -0.01588 2 66 6 0.00707 -0.13137 0.00250 0.00810 -0.02584 3 66 6 -0.02823 0.15650 -0.00328 -0.01045 0.02653 1 67 1 0.02420 -0.12059 0.00120 0.01082 -0.03207 2 67 1 -0.02594 0.15205 -0.00267 -0.01340 0.03701 3 67 1 -0.03572 0.29654 -0.00625 -0.02064 0.04945 1 68 1 0.00305 -0.14259 0.00237 0.01122 -0.01870 2 68 1 0.03712 -0.36819 0.00765 0.02454 -0.07842 3 68 1 -0.03214 0.22597 -0.00485 -0.01522 0.03978 1 69 1 0.01734 -0.12909 0.00146 0.01154 -0.02698 2 69 1 0.01721 -0.21597 0.00352 0.01609 -0.04414 3 69 1 -0.05061 0.23651 -0.00455 -0.01627 0.05891 46 47 48 49 50 A A A A A Frequencies --- 371.3000 372.7739 385.0747 394.0827 437.8641 Reduced masses --- 6.2009 6.4761 7.6590 5.3115 5.7222 Force constants --- 0.5037 0.5302 0.6691 0.4860 0.6464 IR Intensities --- 31.6440 4.1566 3.3181 7.9448 5.0426 Coord Atom Element: 1 1 6 0.01181 0.02912 0.01154 -0.09318 0.10875 2 1 6 -0.01479 -0.04590 -0.01055 0.10512 -0.13687 3 1 6 0.00213 0.01607 -0.00017 -0.02435 0.07008 1 2 6 0.01888 0.10306 0.01178 0.15509 0.03317 2 2 6 0.04598 0.02597 0.01471 0.07546 0.14230 3 2 6 0.03034 0.06474 0.01440 0.08779 0.05862 1 3 6 0.00448 0.02475 0.00489 0.13926 -0.10538 2 3 6 0.01851 0.07900 0.01306 0.02032 0.06912 3 3 6 0.02858 0.00711 0.00882 0.08100 0.07138 1 4 6 -0.01037 0.00902 -0.00005 0.05473 -0.16326 2 4 6 0.00066 0.07641 0.00882 0.03206 -0.07598 3 4 6 -0.00107 -0.01400 -0.00221 0.00610 -0.02963 1 5 6 -0.00818 0.03222 0.00714 -0.04534 -0.11797 2 5 6 -0.00130 0.00247 -0.00169 0.10472 -0.11785 3 5 6 -0.01249 0.00098 -0.00575 -0.00593 -0.03933 1 6 1 -0.01268 0.04284 0.00467 0.13861 -0.26349 2 6 1 0.01030 0.04225 0.00644 -0.04193 0.09839 3 6 1 0.07206 0.05743 0.02315 0.21539 0.25958 1 7 1 -0.03549 0.01318 -0.00711 0.06039 -0.23947 2 7 1 -0.00137 0.05588 0.00380 0.02476 -0.09464 3 7 1 -0.00459 -0.01596 -0.00398 0.00864 -0.04197 1 8 1 -0.01099 0.05495 0.00947 -0.08208 -0.10238 2 8 1 0.00443 -0.04388 -0.00871 0.29735 -0.26036 3 8 1 -0.01829 0.05203 -0.00227 0.00100 -0.08943 1 9 1 0.01767 0.25717 0.02336 0.18040 0.10986 2 9 1 0.04137 0.04929 0.01671 0.09237 0.14638 3 9 1 0.02160 -0.02209 0.00835 0.10633 0.00171 1 10 8 0.01947 0.02453 0.01105 0.01173 0.06520 2 10 8 0.02500 0.07427 0.01479 0.07488 0.09699 3 10 8 0.04068 0.01162 0.00837 0.16533 0.17369 1 11 8 0.01073 0.12466 0.00714 0.11585 -0.05010 2 11 8 0.02168 -0.14306 -0.01008 -0.00422 -0.17122 3 11 8 0.01753 0.16633 0.01177 -0.07446 -0.16513 1 12 8 0.01387 0.03474 0.00324 0.07110 -0.02991 2 12 8 -0.00501 0.01044 0.00014 -0.07844 0.05453 3 12 8 -0.02705 -0.14949 -0.01795 -0.02366 -0.07556 1 13 1 -0.08075 -0.10803 -0.01865 -0.24855 -0.14869 2 13 1 0.02860 0.08545 0.01341 0.05135 0.09117 3 13 1 0.05223 -0.08358 -0.01173 0.20356 0.04052 1 14 8 0.01166 -0.04302 -0.00257 -0.15449 0.14633 2 14 8 0.00780 0.08449 0.01104 -0.03646 0.02386 3 14 8 -0.00235 0.03761 0.00469 -0.01452 0.02151 1 15 1 -0.02324 0.10596 0.01649 0.00815 0.23758 2 15 1 -0.00409 0.08380 0.00893 0.10958 -0.16293 3 15 1 0.03890 -0.08470 -0.00883 -0.29886 0.13900 1 16 6 -0.00051 -0.02298 0.00186 -0.08821 0.12751 2 16 6 -0.02470 -0.08282 -0.01464 -0.03045 -0.06920 3 16 6 -0.01250 -0.02185 -0.00609 -0.06233 -0.01011 1 17 8 -0.02433 -0.05726 -0.01241 -0.07216 -0.04029 2 17 8 -0.01984 -0.04807 -0.00992 -0.10830 0.00130 3 17 8 -0.01566 -0.03018 -0.00860 -0.05677 -0.03917 1 18 8 -0.02162 -0.09160 -0.01171 -0.05826 0.00251 2 18 8 -0.01036 -0.07376 -0.00481 -0.10314 0.10130 3 18 8 -0.02305 -0.10312 -0.01277 -0.11220 0.02467 1 19 6 -0.00101 -0.02029 -0.00037 -0.02866 -0.01950 2 19 6 -0.00856 -0.02007 -0.00301 -0.04047 0.00618 3 19 6 0.01782 0.04546 0.01041 0.08977 -0.02499 1 20 1 0.00042 -0.01444 -0.00323 -0.04121 -0.01236 2 20 1 -0.01801 -0.04180 -0.00821 -0.08785 -0.00073 3 20 1 0.04237 0.10227 0.02198 0.20181 -0.00273 1 21 1 -0.00147 -0.02053 -0.00015 -0.02460 -0.01980 2 21 1 -0.01194 -0.03011 -0.00322 -0.03622 -0.00066 3 21 1 0.02871 0.06450 0.01902 0.13569 -0.03536 1 22 1 0.01155 0.00232 0.00968 0.03452 -0.02502 2 22 1 0.02369 0.05132 0.01215 0.09561 0.02872 3 22 1 0.00845 0.02712 0.00409 0.04526 -0.02409 1 23 6 -0.07040 -0.08052 -0.04172 0.07541 0.02104 2 23 6 -0.02767 -0.02502 -0.01048 0.05356 -0.00714 3 23 6 -0.02810 -0.05070 -0.02390 -0.02461 0.04081 1 24 6 0.06206 -0.07597 0.04243 -0.00385 0.00235 2 24 6 -0.12167 0.03608 0.02555 0.01150 0.06622 3 24 6 -0.04228 -0.05912 -0.01519 0.03121 0.02867 1 25 6 0.12600 -0.00884 0.01716 -0.00813 0.02301 2 25 6 -0.11213 0.06070 0.00371 -0.03133 0.01199 3 25 6 -0.07529 -0.06835 -0.00530 0.03056 0.01489 1 26 6 0.03524 -0.03771 -0.01758 0.02892 0.02641 2 26 6 -0.09101 0.07529 -0.02301 -0.06334 -0.06163 3 26 6 0.00491 -0.00041 -0.00219 -0.05185 -0.07020 1 27 6 0.00092 -0.03994 -0.02425 0.08675 0.04912 2 27 6 -0.05190 -0.07092 -0.02500 0.02064 -0.03505 3 27 6 -0.03586 0.11844 -0.00784 -0.09829 -0.07413 1 28 1 -0.09028 -0.10756 -0.02174 0.15515 0.04265 2 28 1 0.03780 -0.10883 -0.02562 0.07347 0.02113 3 28 1 -0.01328 -0.09855 -0.02005 0.02283 0.06039 1 29 1 0.20016 -0.09060 0.04291 0.06377 0.10496 2 29 1 -0.09683 0.05429 0.00491 -0.03060 0.00798 3 29 1 -0.20328 -0.04578 0.00056 0.06227 0.09802 1 30 1 0.06371 -0.15179 -0.01760 0.07808 0.05432 2 30 1 -0.09761 0.15262 -0.02691 -0.13214 -0.12035 3 30 1 0.00281 0.02285 -0.00407 -0.07551 -0.09140 1 31 1 -0.03079 -0.15772 -0.04428 0.07557 0.08599 2 31 1 -0.14857 -0.15144 -0.05292 0.01557 0.00277 3 31 1 -0.10460 0.23462 -0.00881 -0.08686 -0.09340 1 32 1 0.01250 -0.05537 0.10330 0.00722 -0.02288 2 32 1 -0.15772 -0.00814 -0.02181 0.02244 0.08457 3 32 1 -0.11248 -0.08065 -0.00259 0.04677 0.02074 1 33 8 -0.07376 -0.13161 -0.05671 0.01384 0.05794 2 33 8 -0.10803 0.01002 0.00182 0.01833 0.06778 3 33 8 -0.10764 0.00437 0.02246 0.04833 0.06828 1 34 8 0.03224 -0.07613 0.07181 0.00466 -0.01559 2 34 8 0.08377 0.07248 0.04324 -0.02391 -0.01413 3 34 8 0.31388 -0.08697 -0.08463 -0.02374 -0.02762 1 35 8 0.06954 0.21306 0.03773 -0.09749 -0.00837 2 35 8 0.07576 -0.04910 0.01768 0.01461 0.00798 3 35 8 -0.02732 0.05727 0.00562 -0.01524 -0.02503 1 36 1 0.06272 0.11043 0.01242 -0.04165 -0.00088 2 36 1 0.08804 -0.21361 -0.00190 0.09890 0.02228 3 36 1 -0.13092 0.11476 -0.06675 -0.02529 -0.04011 1 37 8 -0.19210 -0.03633 -0.07006 0.00576 -0.05580 2 37 8 0.09144 0.07709 0.01537 -0.05122 0.00007 3 37 8 0.01176 0.08634 0.00624 -0.03812 0.01368 1 38 1 -0.11907 0.05659 -0.04556 -0.04552 -0.11529 2 38 1 0.10454 0.09236 0.01979 0.00430 0.18696 3 38 1 0.04652 0.12871 0.01820 -0.05409 0.00615 1 39 6 -0.03813 0.00282 -0.01984 0.00106 -0.01289 2 39 6 0.01009 -0.04017 -0.00586 0.05447 -0.01150 3 39 6 0.02701 -0.07701 -0.02067 0.01097 0.01147 1 40 8 -0.00552 0.03015 0.00841 -0.02116 0.00487 2 40 8 0.00339 -0.09849 -0.04001 0.06217 -0.01554 3 40 8 -0.00828 -0.04844 -0.02059 0.05122 -0.01495 1 41 8 -0.01496 0.01044 -0.00807 -0.00115 -0.01093 2 41 8 0.12737 -0.05289 0.02742 0.02536 0.01827 3 41 8 0.06168 -0.00231 0.02741 0.02346 0.00142 1 42 6 -0.00791 0.05480 0.01644 -0.03954 0.01077 2 42 6 0.05479 0.06733 0.02730 -0.04810 -0.00440 3 42 6 0.01965 0.03938 0.01608 -0.02227 -0.00140 1 43 1 0.02721 0.16950 0.06611 -0.12626 0.02706 2 43 1 0.05787 0.12545 0.05697 -0.09223 0.00545 3 43 1 0.02572 0.04690 0.01790 -0.02741 -0.00052 1 44 1 -0.05091 -0.08747 -0.04210 0.06204 -0.00645 2 44 1 0.07093 0.11004 0.04393 -0.07789 0.00011 3 44 1 0.02350 0.10321 0.04891 -0.07274 0.00967 1 45 1 0.00936 0.08211 0.02647 -0.05717 0.01038 2 45 1 0.07465 0.10078 0.03740 -0.07059 -0.00200 3 45 1 0.03047 0.05605 0.01949 -0.03410 0.00018 1 46 6 0.05706 -0.03674 0.08849 -0.00721 -0.02597 2 46 6 0.06584 -0.03402 -0.04786 -0.00419 -0.01308 3 46 6 0.00687 -0.00699 0.09712 -0.00246 -0.00964 1 47 6 0.00779 0.05752 -0.23187 -0.00421 -0.00141 2 47 6 -0.01712 0.00198 -0.04382 0.00363 0.01549 3 47 6 -0.03790 0.01289 0.09256 -0.00176 -0.00074 1 48 6 0.02477 0.01533 -0.15173 0.00118 0.00017 2 48 6 -0.02661 -0.01263 0.00876 0.00655 0.01676 3 48 6 -0.03174 0.01200 0.06223 -0.00091 -0.00134 1 49 6 0.02019 0.00141 -0.01434 -0.00041 -0.01204 2 49 6 -0.05608 0.00956 0.10359 -0.00388 -0.00673 3 49 6 -0.00725 0.00559 0.00423 -0.00251 -0.00945 1 50 6 0.03518 -0.03505 0.09047 -0.00254 -0.01444 2 50 6 0.01542 0.02942 0.02343 -0.01272 -0.02005 3 50 6 0.02150 -0.02072 0.05827 -0.00316 -0.01113 1 51 1 0.10377 -0.05522 0.13826 -0.01308 -0.04686 2 51 1 0.02601 -0.01754 -0.08873 0.00080 0.00518 3 51 1 0.04414 0.00178 0.07233 -0.00717 -0.01150 1 52 1 0.03711 0.00641 -0.14276 0.00305 0.00348 2 52 1 0.01184 -0.00798 -0.12243 0.00494 0.01197 3 52 1 -0.04755 0.00418 0.14460 0.00105 0.00327 1 53 1 0.00290 0.04622 -0.07288 -0.00421 -0.01898 2 53 1 -0.05046 0.00805 0.11026 -0.00348 -0.00631 3 53 1 0.00511 -0.00107 0.02099 -0.00346 -0.00868 1 54 1 0.03715 0.02342 0.15933 -0.01253 -0.01203 2 54 1 0.00775 0.05498 0.06842 -0.01635 -0.01949 3 54 1 -0.06905 -0.00641 0.18114 0.00028 -0.00796 1 55 1 0.03462 0.05509 -0.25794 -0.00736 -0.00912 2 55 1 -0.02343 0.00194 -0.04017 0.00480 0.01839 3 55 1 -0.00928 0.00931 0.07156 -0.00578 -0.01251 1 56 8 -0.04128 0.02541 0.02279 0.00015 0.00769 2 56 8 -0.01068 -0.00718 -0.03221 0.00258 0.01302 3 56 8 -0.08757 -0.01205 0.32263 0.00299 0.00704 1 57 8 -0.01487 0.07468 -0.22258 -0.00472 0.00130 2 57 8 0.02047 -0.03411 0.05727 0.00128 -0.00301 3 57 8 -0.01836 0.03114 -0.14039 -0.00016 0.01251 1 58 1 0.03147 -0.00476 -0.14744 0.00040 0.01847 2 58 1 -0.02642 0.02059 0.31598 -0.00955 -0.06193 3 58 1 -0.05507 0.08056 -0.01825 -0.00737 -0.02383 1 59 8 -0.00643 -0.02678 -0.06992 0.01020 0.02678 2 59 8 -0.02585 0.00784 -0.03176 0.00442 0.01254 3 59 8 0.03346 -0.02234 -0.06458 0.00037 -0.00375 1 60 1 -0.02163 -0.00656 0.00645 0.00024 -0.03110 2 60 1 -0.02598 0.05389 -0.05603 -0.00282 0.00001 3 60 1 0.06076 -0.05365 -0.20773 0.01779 0.10071 1 61 8 0.08519 -0.06568 0.27271 0.00139 -0.02519 2 61 8 -0.04718 0.03834 0.00139 -0.00936 -0.01072 3 61 8 -0.13230 -0.00278 -0.01324 0.01624 0.00439 1 62 1 0.41008 -0.03814 0.05314 -0.06274 -0.09620 2 62 1 -0.35144 0.03679 0.03878 0.04083 0.04600 3 62 1 -0.07712 0.01650 -0.14633 -0.00064 -0.01351 1 63 6 -0.00190 -0.01597 0.07095 -0.00229 -0.01225 2 63 6 0.03515 -0.02244 -0.01327 -0.00111 -0.01220 3 63 6 0.01864 0.01228 -0.04299 -0.00043 -0.00220 1 64 8 -0.00730 -0.01766 0.04658 0.00054 -0.00297 2 64 8 0.00797 0.00609 -0.04010 0.00031 -0.00075 3 64 8 -0.01393 0.04538 -0.08688 0.00213 0.01694 1 65 8 -0.06151 0.01864 0.06845 0.00296 0.01509 2 65 8 0.00921 -0.00856 0.00464 0.00048 -0.00396 3 65 8 0.07626 -0.01783 -0.13684 -0.00078 -0.01231 1 66 6 -0.01588 0.01393 0.02093 0.00072 0.00331 2 66 6 0.01129 0.01715 -0.07177 0.00001 0.00137 3 66 6 0.00914 -0.01328 -0.01314 -0.00099 -0.00365 1 67 1 -0.02617 0.01800 0.03728 0.00176 0.00478 2 67 1 0.02939 -0.03761 0.00153 -0.00189 -0.01618 3 67 1 0.01110 -0.04274 0.04563 -0.00126 -0.01295 1 68 1 -0.00839 0.02650 -0.02477 -0.00004 0.00646 2 68 1 -0.00207 0.05924 -0.13229 0.00210 0.01658 3 68 1 0.01134 -0.02779 0.01558 -0.00120 -0.00824 1 69 1 -0.02104 0.02224 0.01631 0.00129 0.00585 2 69 1 0.00220 0.03457 -0.08095 0.00094 0.00620 3 69 1 0.02906 -0.02659 -0.02259 -0.00321 -0.00950 51 52 53 54 55 A A A A A Frequencies --- 448.0654 454.3119 460.2181 464.0734 478.6179 Reduced masses --- 5.8670 3.0846 5.5564 3.1953 4.1572 Force constants --- 0.6940 0.3751 0.6934 0.4054 0.5611 IR Intensities --- 5.8220 17.3422 3.1853 22.6584 9.1955 Coord Atom Element: 1 1 6 0.00391 -0.03905 0.09840 0.02172 -0.06168 2 1 6 -0.06458 0.04025 -0.12633 -0.01447 0.04582 3 1 6 0.08306 -0.01466 0.08001 -0.00655 0.00752 1 2 6 0.06548 -0.01095 0.03968 -0.00883 0.07086 2 2 6 -0.04607 -0.01067 -0.00829 0.00036 -0.01622 3 2 6 -0.02277 -0.02783 0.04566 0.02118 -0.03505 1 3 6 -0.08023 0.00447 0.01123 0.00536 -0.05517 2 3 6 -0.07171 -0.00701 -0.09401 0.01567 0.04001 3 3 6 -0.03551 -0.02299 0.05313 0.01601 -0.06610 1 4 6 -0.11584 0.02698 -0.08201 0.00172 -0.02954 2 4 6 -0.03374 -0.01404 0.05465 0.02000 -0.07431 3 4 6 -0.05348 0.00947 -0.05742 0.00614 -0.01850 1 5 6 -0.12943 0.00167 -0.03833 0.02617 -0.08833 2 5 6 0.02339 0.00794 0.09841 -0.01376 -0.06561 3 5 6 -0.03747 0.01951 -0.11693 -0.00004 0.05509 1 6 1 -0.16219 0.01429 -0.00171 0.01979 -0.13436 2 6 1 -0.02020 -0.00263 -0.10050 0.00588 0.08258 3 6 1 -0.01509 -0.04863 0.08712 0.01486 -0.03092 1 7 1 -0.11979 0.05446 -0.18018 -0.01312 0.05742 2 7 1 -0.04915 -0.00715 0.01204 0.02295 -0.06767 3 7 1 -0.05556 0.01443 -0.07825 0.00425 -0.00381 1 8 1 -0.12377 -0.00392 -0.04490 0.03184 -0.07497 2 8 1 -0.05138 0.04378 0.05680 -0.03386 -0.09694 3 8 1 -0.06636 0.02558 -0.16610 0.00505 0.07939 1 9 1 0.12936 -0.03866 0.04999 0.00407 0.15779 2 9 1 -0.02464 -0.02393 0.04387 0.00494 -0.02223 3 9 1 -0.03187 -0.03174 0.14828 0.01917 -0.12318 1 10 8 -0.04349 -0.01530 0.00985 0.01120 -0.02399 2 10 8 0.01240 -0.02573 0.06170 0.00644 -0.00398 3 10 8 -0.07803 -0.01524 -0.08420 0.01200 0.04616 1 11 8 0.14043 0.02412 0.00833 -0.04152 0.13577 2 11 8 0.02354 0.08160 -0.01541 -0.07377 -0.02509 3 11 8 0.07943 0.04276 -0.05453 -0.02719 0.05195 1 12 8 0.06008 -0.01864 0.13786 0.00392 -0.07144 2 12 8 -0.00494 0.00642 -0.09685 -0.00060 0.07934 3 12 8 -0.00326 0.02398 0.01581 -0.02035 -0.03056 1 13 1 0.10727 0.00769 0.14971 -0.01442 -0.06813 2 13 1 -0.08124 -0.00320 -0.14148 0.01446 0.07749 3 13 1 0.09171 0.00212 0.09474 -0.02397 -0.02940 1 14 8 0.00532 0.00849 -0.11765 -0.00724 0.09448 2 14 8 0.01918 -0.03195 0.08711 0.02455 -0.05586 3 14 8 0.00261 -0.00820 0.00595 0.00613 0.00289 1 15 1 0.03468 -0.04972 0.01440 0.02866 0.03845 2 15 1 -0.06345 -0.01258 0.09041 0.02492 -0.13629 3 15 1 0.06403 0.01946 -0.10466 -0.02364 0.13090 1 16 6 -0.00184 -0.03218 0.03785 0.02054 -0.01891 2 16 6 -0.00849 0.02497 -0.06711 -0.01169 0.03115 3 16 6 0.12455 -0.00057 0.12317 -0.02291 -0.00737 1 17 8 0.07205 0.01121 0.03797 -0.01777 0.01032 2 17 8 0.14577 -0.00079 0.13200 -0.02524 -0.00423 3 17 8 0.14501 0.00870 0.12808 -0.03350 0.00258 1 18 8 -0.06689 0.00695 -0.10159 0.01214 0.01753 2 18 8 -0.05860 -0.01701 -0.06400 0.02486 0.00542 3 18 8 -0.00495 0.00280 -0.04511 0.00496 0.01267 1 19 6 0.00353 0.00601 -0.00836 -0.00129 -0.00891 2 19 6 0.00311 -0.00224 -0.00232 0.00310 -0.00211 3 19 6 -0.08158 0.00298 -0.06046 0.01115 -0.00905 1 20 1 0.05035 0.00749 0.03375 -0.01376 0.01337 2 20 1 0.09073 -0.00070 0.07699 -0.01395 -0.00404 3 20 1 -0.27613 -0.00016 -0.23616 0.04701 0.00765 1 21 1 -0.00540 0.00537 -0.01541 0.00102 -0.01043 2 21 1 -0.02290 -0.00206 -0.02602 0.00961 -0.01184 3 21 1 -0.15764 0.00344 -0.12968 0.02650 -0.02419 1 22 1 -0.09748 0.00282 -0.08887 0.02220 -0.03991 2 22 1 -0.21887 -0.00516 -0.19847 0.04325 0.01344 3 22 1 -0.01104 0.00461 -0.00199 -0.00390 0.00362 1 23 6 0.10447 -0.00708 -0.05078 -0.00311 -0.02768 2 23 6 0.06773 -0.00818 -0.00112 0.00533 0.05984 3 23 6 -0.06240 0.00197 -0.03412 -0.01243 -0.14006 1 24 6 -0.03982 0.03401 0.02822 -0.01114 -0.00875 2 24 6 0.02152 0.04758 -0.03486 -0.06705 -0.05345 3 24 6 -0.03554 0.00682 0.03763 -0.01957 0.02691 1 25 6 0.02696 0.07921 -0.01334 -0.05986 0.01067 2 25 6 -0.04467 -0.00100 0.00023 -0.02306 -0.06047 3 25 6 -0.04677 0.00313 0.05263 -0.00357 0.06190 1 26 6 -0.00692 0.03925 0.04505 -0.03088 0.11439 2 26 6 -0.11598 -0.07623 0.07882 0.07180 0.05541 3 26 6 -0.03938 0.01180 0.01425 0.01481 0.05385 1 27 6 0.09652 0.04737 -0.02716 -0.06342 0.03352 2 27 6 -0.02363 -0.04207 0.04007 0.03733 0.00801 3 27 6 -0.01784 -0.01733 -0.04384 0.03349 -0.01304 1 28 1 0.16905 0.02968 -0.03746 -0.05382 0.01704 2 28 1 -0.00418 0.00535 0.02909 -0.02277 -0.00426 3 28 1 -0.05925 0.02572 -0.01424 -0.04889 -0.14012 1 29 1 0.14005 0.17372 -0.08704 -0.16008 -0.01462 2 29 1 -0.04211 -0.00194 0.00030 -0.01911 -0.05718 3 29 1 -0.01440 0.06056 0.01580 -0.09158 0.00544 1 30 1 -0.03968 0.04966 0.10973 -0.02799 0.16593 2 30 1 -0.14450 -0.08562 0.06992 0.09829 0.04775 3 30 1 -0.05057 0.00972 0.01111 0.02371 0.05617 1 31 1 0.04837 0.05540 -0.04419 -0.07724 -0.07059 2 31 1 -0.07311 -0.06885 0.01796 0.03905 -0.15020 3 31 1 0.00979 -0.06792 -0.04456 0.06322 -0.02146 1 32 1 -0.04124 0.01130 0.05424 0.03673 0.04527 2 32 1 -0.00198 0.03732 -0.02318 -0.08214 -0.05599 3 32 1 -0.05643 -0.02072 0.06626 0.01030 0.06888 1 33 8 -0.04729 0.01024 -0.02110 -0.04146 -0.12987 2 33 8 0.00405 0.04381 -0.01638 -0.07410 -0.04220 3 33 8 0.03666 0.06241 -0.02810 -0.08896 -0.05122 1 34 8 -0.05880 0.00779 0.06388 0.01549 0.03069 2 34 8 0.09567 -0.01318 -0.09264 0.08490 -0.06003 3 34 8 -0.00859 -0.02147 0.00168 0.05901 -0.02760 1 35 8 0.05678 0.05330 -0.08895 -0.03760 -0.13357 2 35 8 0.01971 0.01636 -0.01044 -0.01123 -0.00010 3 35 8 0.00853 -0.03366 -0.00559 0.04876 0.00067 1 36 1 0.04496 0.01220 -0.05175 -0.05796 -0.02938 2 36 1 0.00575 -0.02743 0.04724 -0.03394 0.15246 3 36 1 -0.01167 -0.12096 -0.01838 0.02625 -0.00251 1 37 8 -0.11076 -0.09444 0.10792 0.08716 0.10026 2 37 8 -0.06965 0.02418 0.06853 -0.01339 0.13124 3 37 8 -0.03846 -0.01306 0.03909 0.01017 0.01994 1 38 1 -0.00854 0.03388 -0.10388 -0.07275 0.59171 2 38 1 -0.14310 -0.07136 0.24099 0.08148 -0.24247 3 38 1 0.00136 0.03628 -0.04258 -0.05348 0.20644 1 39 6 0.07323 -0.05275 -0.05619 0.07340 -0.01332 2 39 6 0.10902 -0.02306 -0.03379 0.03658 0.05380 3 39 6 -0.01081 -0.01709 -0.02680 0.02019 -0.08084 1 40 8 -0.01847 0.00463 0.00203 -0.00559 -0.00707 2 40 8 0.16347 -0.07863 -0.10109 0.11313 -0.01458 3 40 8 0.13475 -0.05104 -0.06890 0.07543 0.01750 1 41 8 0.05722 -0.03379 -0.03869 0.05020 0.00106 2 41 8 -0.05983 0.05449 0.05644 -0.06985 0.01004 3 41 8 -0.00387 0.04274 0.03515 -0.05152 0.04940 1 42 6 -0.05521 0.01588 0.01719 -0.02233 -0.01655 2 42 6 -0.06442 0.01930 0.03350 -0.02073 0.00468 3 42 6 -0.02629 0.01217 0.01605 -0.01300 0.00847 1 43 1 -0.25483 0.10384 0.13169 -0.14480 -0.01246 2 43 1 -0.15651 0.05448 0.08161 -0.07771 0.00136 3 43 1 -0.04205 0.02083 0.02671 -0.02259 0.01027 1 44 1 0.17535 -0.08058 -0.11395 0.11289 -0.01881 2 44 1 -0.13289 0.04899 0.07339 -0.06122 0.00670 3 44 1 -0.13273 0.05154 0.07143 -0.07471 0.00380 1 45 1 -0.09043 0.03208 0.03893 -0.04429 -0.01145 2 45 1 -0.12181 0.04690 0.06920 -0.05717 0.00935 3 45 1 -0.06089 0.02841 0.03787 -0.03450 0.01090 1 46 6 -0.04756 -0.03733 0.05557 0.02270 0.01553 2 46 6 -0.01762 -0.03121 0.00676 -0.00737 -0.00359 3 46 6 -0.00898 -0.00021 0.01685 0.02780 0.00371 1 47 6 0.00331 -0.03614 -0.01645 -0.04258 -0.00309 2 47 6 0.00420 0.05158 0.00293 0.02620 -0.00839 3 47 6 0.02816 -0.00696 -0.03352 -0.00329 -0.00880 1 48 6 -0.01098 0.00192 0.01451 0.00348 0.01089 2 48 6 -0.00780 0.05761 0.02205 0.03078 -0.00014 3 48 6 0.02529 -0.02356 -0.03577 -0.02422 -0.00791 1 49 6 -0.00448 -0.03038 0.00339 -0.00652 0.01496 2 49 6 0.01029 -0.02795 -0.02105 -0.02288 -0.00586 3 49 6 0.00273 -0.06189 -0.02346 -0.05924 -0.00421 1 50 6 -0.03507 0.00652 0.04829 0.04458 0.01342 2 50 6 0.04182 -0.03602 -0.05254 0.02976 -0.02758 3 50 6 -0.02390 -0.03526 0.01851 -0.02292 0.00610 1 51 1 -0.05851 -0.09723 0.05789 0.00363 0.02002 2 51 1 -0.00610 0.02541 0.00370 0.01604 -0.00891 3 51 1 0.02147 0.03906 -0.00969 0.09463 -0.01766 1 52 1 -0.02218 0.04919 0.04625 0.05803 0.02331 2 52 1 -0.02709 0.03125 0.03463 0.00423 0.00449 3 52 1 0.03026 0.01749 -0.02565 0.02093 -0.00386 1 53 1 0.02819 -0.07391 -0.04227 -0.03814 0.01296 2 53 1 -0.00520 -0.04411 -0.00550 -0.05281 0.00944 3 53 1 -0.01669 -0.06916 -0.00270 -0.08031 0.00720 1 54 1 0.02800 0.01647 -0.00552 0.10436 -0.02680 2 54 1 0.06733 -0.03084 -0.07245 0.05382 -0.04069 3 54 1 -0.02137 -0.02460 0.02270 -0.02660 0.01408 1 55 1 0.00117 -0.07018 -0.02246 -0.06677 -0.00300 2 55 1 0.00166 0.06328 0.01018 0.03442 -0.00606 3 55 1 0.03791 -0.05689 -0.06257 -0.03934 -0.01634 1 56 8 -0.00548 0.04560 0.02497 0.04285 0.00267 2 56 8 0.01074 0.05221 -0.00801 0.03346 -0.01532 3 56 8 0.01412 0.06113 0.01241 0.06680 0.00372 1 57 8 0.03057 -0.04564 -0.05336 -0.05929 -0.01405 2 57 8 -0.00789 -0.00566 0.00797 -0.00134 0.00307 3 57 8 -0.01300 0.04864 0.02441 0.03106 -0.00309 1 58 1 0.01877 0.08286 0.00255 0.07319 -0.00142 2 58 1 0.05643 -0.31807 -0.15045 -0.26506 -0.01016 3 58 1 0.02516 -0.15306 -0.07581 -0.14493 -0.01336 1 59 8 -0.01116 0.09035 0.03175 0.04904 -0.00134 2 59 8 -0.00894 0.04670 0.02367 0.02864 0.00629 3 59 8 -0.01131 -0.03577 -0.00522 -0.04555 -0.00597 1 60 1 0.00574 -0.28059 -0.11664 -0.32250 -0.04082 2 60 1 0.00457 0.03970 0.02060 0.06508 0.02187 3 60 1 -0.04064 0.64089 0.26530 0.63637 0.06780 1 61 8 0.02353 -0.08874 -0.03460 -0.02979 0.00606 2 61 8 0.00371 -0.04883 -0.02193 -0.04184 -0.00431 3 61 8 -0.01053 -0.01505 0.00314 -0.04299 0.01714 1 62 1 0.07780 -0.17304 -0.15463 0.06980 -0.13323 2 62 1 -0.05008 0.05945 0.08759 -0.08131 0.09994 3 62 1 -0.00402 -0.01327 -0.01769 0.00444 -0.02108 1 63 6 -0.02465 -0.03063 0.02588 -0.00524 0.00929 2 63 6 -0.03637 -0.05140 0.03246 -0.04009 0.01908 3 63 6 -0.00165 0.00701 0.00556 0.01757 -0.00013 1 64 8 -0.01142 -0.02010 0.00863 -0.02192 0.00749 2 64 8 -0.00759 -0.00857 0.00755 -0.00919 0.00469 3 64 8 0.04569 0.07557 -0.03825 0.06128 -0.02400 1 65 8 0.04458 0.05799 -0.04076 0.04013 -0.02070 2 65 8 -0.01240 -0.01974 0.01040 -0.01819 0.00790 3 65 8 -0.04770 -0.06126 0.04275 -0.05292 0.02476 1 66 6 0.01136 0.01247 -0.00888 0.00969 -0.00364 2 66 6 -0.00185 0.00070 0.00361 -0.00225 0.00248 3 66 6 -0.01071 -0.01912 0.00720 -0.01513 0.00306 1 67 1 0.01510 0.02184 -0.00980 0.01840 -0.00349 2 67 1 -0.05235 -0.08006 0.04470 -0.06904 0.02745 3 67 1 -0.03773 -0.05928 0.03118 -0.04735 0.01824 1 68 1 0.02179 0.02424 -0.01979 0.01821 -0.01025 2 68 1 0.04091 0.07395 -0.03121 0.05982 -0.01970 3 68 1 -0.02415 -0.03952 0.01892 -0.03176 0.01028 1 69 1 0.01851 0.02408 -0.01435 0.01956 -0.00681 2 69 1 0.01215 0.02128 -0.00761 0.01547 -0.00412 3 69 1 -0.02509 -0.04829 0.01652 -0.03871 0.00743 56 57 58 59 60 A A A A A Frequencies --- 480.4647 494.8663 499.9581 513.0859 517.4472 Reduced masses --- 3.9039 2.1603 1.3422 3.5281 5.1161 Force constants --- 0.5310 0.3117 0.1977 0.5472 0.8071 IR Intensities --- 7.7124 94.3596 147.1495 28.2887 19.2221 Coord Atom Element: 1 1 6 0.00846 -0.00426 0.03312 0.01752 0.00617 2 1 6 -0.00955 0.00226 -0.01902 -0.02461 -0.00043 3 1 6 0.00429 -0.00004 0.01125 -0.00670 0.00304 1 2 6 -0.00371 0.00417 -0.02637 -0.07446 0.00209 2 2 6 0.01143 0.00857 -0.00934 -0.03803 0.01539 3 2 6 0.00084 -0.00499 0.01446 0.02015 -0.00368 1 3 6 0.01029 0.00368 0.00039 -0.00978 0.00769 2 3 6 -0.00893 0.00047 -0.01995 -0.03340 0.00064 3 3 6 0.00850 -0.00417 0.03387 0.04546 0.00150 1 4 6 0.00294 0.00631 -0.02641 -0.02364 0.00575 2 4 6 0.00199 -0.00932 0.03858 0.07782 -0.00893 3 4 6 -0.00353 -0.00415 0.01452 0.04894 -0.00537 1 5 6 0.00181 -0.00404 0.01152 0.05462 -0.00378 2 5 6 0.01564 0.00715 -0.00392 -0.02246 0.01219 3 5 6 -0.01494 -0.00583 0.00380 0.03067 -0.01187 1 6 1 0.01248 -0.00140 0.01995 0.05844 0.00152 2 6 1 -0.01360 0.00148 -0.03225 -0.05413 -0.00098 3 6 1 0.01480 0.00182 0.02770 -0.01947 0.01449 1 7 1 -0.00866 0.01045 -0.06296 -0.07941 0.00367 2 7 1 -0.00531 -0.01693 0.06369 0.13463 -0.01856 3 7 1 -0.00635 -0.00464 0.01295 0.04866 -0.00698 1 8 1 -0.00387 -0.00852 0.02081 0.06900 -0.00924 2 8 1 0.03193 0.02480 -0.05265 -0.09156 0.03106 3 8 1 -0.02372 -0.00956 0.00338 0.03601 -0.01859 1 9 1 -0.01876 -0.00130 -0.03489 -0.11266 -0.00455 2 9 1 0.01257 0.00582 0.00517 -0.04235 0.01641 3 9 1 0.01666 -0.00579 0.05189 0.04328 0.00447 1 10 8 0.00429 0.00124 0.00265 -0.01113 0.00497 2 10 8 0.00400 -0.00013 0.01547 -0.03571 0.01005 3 10 8 0.00073 0.00393 -0.01092 -0.03768 0.00657 1 11 8 -0.01711 0.00237 -0.02709 -0.08262 -0.00321 2 11 8 0.00808 0.01038 0.01088 -0.02689 0.01712 3 11 8 -0.02435 -0.00412 -0.02017 0.00659 -0.01263 1 12 8 0.00842 -0.00644 0.04203 0.06072 -0.00308 2 12 8 -0.01318 0.00195 -0.03432 -0.04762 -0.00241 3 12 8 0.01121 0.00471 0.00950 0.00153 0.00847 1 13 1 0.00096 -0.01485 0.08111 0.08131 -0.00443 2 13 1 -0.01270 0.00408 -0.04486 -0.06689 0.00135 3 13 1 0.02193 0.01375 -0.03228 0.00909 0.00211 1 14 8 -0.01150 0.00350 -0.03104 -0.04576 0.00044 2 14 8 -0.00198 -0.01522 0.05868 0.10349 -0.01499 3 14 8 -0.00164 -0.00159 0.00216 0.00531 -0.00260 1 15 1 -0.00663 -0.00218 -0.00544 -0.02084 -0.00395 2 15 1 0.00841 -0.01124 0.05842 0.11666 -0.00909 3 15 1 -0.01631 -0.00121 -0.01772 -0.02733 -0.00520 1 16 6 0.00234 -0.00564 0.02917 0.02167 0.00140 2 16 6 -0.00567 0.00153 -0.01508 -0.00986 -0.00180 3 16 6 0.00958 0.00700 -0.01468 -0.04544 0.00897 1 17 8 0.00159 0.00409 -0.01552 -0.02285 0.00176 2 17 8 0.00968 0.00770 -0.01935 -0.04656 0.00795 3 17 8 0.00950 0.00989 -0.02385 -0.06948 0.01214 1 18 8 -0.00804 -0.00449 0.00329 0.03408 -0.00816 2 18 8 -0.00596 -0.00747 0.01891 0.04573 -0.00781 3 18 8 -0.00378 -0.00105 -0.01084 0.02762 -0.00916 1 19 6 -0.00111 0.00026 -0.00892 0.01522 -0.00492 2 19 6 -0.00097 -0.00078 -0.00105 0.01228 -0.00340 3 19 6 -0.00316 -0.00136 -0.00015 0.01017 -0.00208 1 20 1 0.00206 0.00037 0.00555 -0.01345 0.00425 2 20 1 0.00520 0.00460 -0.01513 -0.02051 0.00213 3 20 1 -0.01685 -0.01469 0.04275 0.07560 -0.01073 1 21 1 -0.00122 0.00016 -0.00986 0.01887 -0.00572 2 21 1 -0.00055 -0.00009 -0.01145 0.03029 -0.00797 3 21 1 -0.01048 -0.00565 0.00402 0.04213 -0.00974 1 22 1 -0.00501 -0.00117 -0.02442 0.06374 -0.01799 2 22 1 -0.01546 -0.01538 0.04540 0.08473 -0.01273 3 22 1 0.00026 0.00091 0.00191 -0.01988 0.00491 1 23 6 -0.01733 0.00443 -0.00255 -0.03290 0.00340 2 23 6 -0.01507 -0.00963 -0.00555 0.03784 -0.01965 3 23 6 0.02249 0.02810 0.01101 -0.09125 0.05494 1 24 6 0.01146 -0.01036 0.00831 0.02009 -0.00385 2 24 6 -0.04877 -0.00950 0.00423 0.02828 -0.02533 3 24 6 0.01264 -0.00192 0.00728 0.01460 -0.01838 1 25 6 0.02516 -0.00086 0.00344 0.12300 -0.00577 2 25 6 -0.05764 -0.01561 0.00466 -0.04504 -0.03557 3 25 6 0.04100 0.00316 0.00272 0.04974 0.00082 1 26 6 0.08998 0.02286 -0.00490 0.11448 0.02950 2 26 6 0.02184 0.00320 -0.00951 -0.06848 0.00221 3 26 6 0.04756 0.00312 -0.00714 0.09427 0.00552 1 27 6 0.02804 0.02459 -0.01720 -0.00810 0.02464 2 27 6 0.00553 0.00067 0.00620 -0.05631 0.00663 3 27 6 -0.00474 -0.00101 -0.01259 0.01766 -0.00336 1 28 1 -0.04126 -0.00330 0.00162 -0.02989 -0.01440 2 28 1 0.04516 0.02950 0.00306 -0.10291 0.05794 3 28 1 0.03367 0.03911 0.01629 -0.14222 0.07430 1 29 1 0.02287 0.00326 0.02058 0.22197 -0.00204 2 29 1 -0.05336 -0.01561 0.00362 -0.04306 -0.03297 3 29 1 -0.00300 0.00146 0.00545 0.09068 -0.02560 1 30 1 0.15828 0.03652 -0.03345 0.20087 0.03857 2 30 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2 57 8 -0.00168 -0.02166 -0.00260 -0.00476 -0.01760 3 57 8 -0.01594 -0.05944 -0.00699 -0.03031 -0.11619 1 58 1 -0.04039 0.16806 0.01669 0.03099 0.04049 2 58 1 0.14057 0.07988 0.00773 0.10064 0.37326 3 58 1 0.07762 -0.02112 -0.00340 0.02983 0.10758 1 59 8 -0.02753 -0.06190 -0.01018 0.00585 0.13317 2 59 8 -0.03991 -0.01647 -0.00700 0.02043 0.15152 3 59 8 0.04721 -0.10511 -0.00949 -0.01212 -0.01383 1 60 1 0.31373 -0.48570 -0.04921 0.00997 0.28260 2 60 1 -0.09442 0.19514 0.01822 0.03435 0.03593 3 60 1 -0.58215 0.69043 0.06432 -0.01751 -0.29325 1 61 8 0.03096 0.07065 0.00693 0.00079 -0.15475 2 61 8 0.00672 0.06276 0.00952 0.00776 -0.05136 3 61 8 0.01152 0.03630 0.00739 0.02329 -0.02520 1 62 1 0.09237 0.13814 0.07273 -0.34555 0.21301 2 62 1 -0.02807 -0.03078 -0.03810 0.24805 -0.18801 3 62 1 0.03314 0.02864 0.02588 -0.08300 0.15324 1 63 6 -0.07144 -0.02875 -0.00552 -0.03823 -0.10727 2 63 6 -0.12731 0.00678 -0.00908 0.00994 0.04066 3 63 6 0.00879 -0.01798 0.00080 -0.02329 -0.06666 1 64 8 -0.05270 0.01930 -0.00262 0.01690 0.05358 2 64 8 -0.02884 -0.00499 -0.00446 0.00519 0.01443 3 64 8 0.17813 -0.02177 0.01182 -0.01656 -0.06125 1 65 8 0.14100 0.01380 0.01293 0.00202 -0.00520 2 65 8 -0.05046 0.01800 -0.00170 0.01272 0.04076 3 65 8 -0.15634 -0.00961 -0.01770 0.02380 0.08593 1 66 6 0.01994 0.00494 0.00090 0.00327 0.02235 2 66 6 -0.01319 -0.01516 -0.00507 0.00316 0.01321 3 66 6 -0.03058 -0.00020 -0.00208 -0.00133 -0.00912 1 67 1 0.03345 -0.00007 0.00083 0.00330 0.02061 2 67 1 -0.19580 0.01073 -0.01592 0.02019 0.06318 3 67 1 -0.12803 0.01024 -0.00872 0.00891 0.01952 1 68 1 0.05945 0.00282 0.00421 -0.00008 0.00811 2 68 1 0.15445 -0.03398 0.00657 -0.01389 -0.04107 3 68 1 -0.08081 0.00519 -0.00571 0.00401 0.00853 1 69 1 0.04516 0.00142 0.00208 0.00137 0.01502 2 69 1 0.03230 -0.01846 -0.00295 0.00047 0.00426 3 69 1 -0.08675 0.01120 -0.00479 0.00119 0.00538 61 62 63 64 65 A A A A A Frequencies --- 543.2430 550.0528 557.6432 594.1697 596.4678 Reduced masses --- 3.6583 2.7605 2.4387 6.2865 3.6560 Force constants --- 0.6361 0.4921 0.4468 1.3076 0.7664 IR Intensities --- 10.2503 54.6379 61.3169 43.9529 82.0357 Coord Atom Element: 1 1 6 -0.05453 -0.00992 -0.01330 -0.00913 0.00003 2 1 6 0.00599 0.00534 0.00647 0.02517 0.02069 3 1 6 0.02589 0.00803 0.00293 -0.00953 -0.01225 1 2 6 0.04599 0.00514 0.02555 0.03227 0.01181 2 2 6 -0.09525 -0.01466 -0.01968 -0.00786 -0.00179 3 2 6 -0.01460 -0.01032 0.00002 -0.00363 -0.00046 1 3 6 -0.06083 -0.01423 -0.00888 -0.01339 -0.01260 2 3 6 -0.07110 -0.02320 -0.00389 -0.00859 -0.00179 3 3 6 -0.01467 0.00077 -0.01314 -0.00567 0.00495 1 4 6 -0.11207 -0.02872 -0.01496 -0.02333 -0.01539 2 4 6 0.07081 0.01738 0.00184 0.00170 0.00085 3 4 6 0.01784 0.00960 -0.00876 -0.00082 0.01059 1 5 6 -0.06792 -0.01692 -0.01880 -0.01239 0.00293 2 5 6 -0.11194 -0.02148 -0.01991 -0.02364 -0.01100 3 5 6 0.12403 0.02948 0.01789 0.01917 0.00806 1 6 1 -0.06379 -0.01466 -0.02060 -0.02986 -0.01940 2 6 1 -0.05542 -0.02218 0.00388 -0.00297 0.00066 3 6 1 -0.04586 -0.00176 -0.01097 0.00829 0.01060 1 7 1 -0.07748 -0.02436 0.00560 -0.01226 -0.02053 2 7 1 0.18893 0.04844 0.01128 0.02056 0.01368 3 7 1 0.04070 0.01492 -0.00440 0.00375 0.01194 1 8 1 -0.01435 -0.00633 -0.00821 0.00004 0.00766 2 8 1 -0.31631 -0.06812 -0.05337 -0.07760 -0.04357 3 8 1 0.17904 0.03685 0.03290 0.02760 0.00359 1 9 1 0.05470 -0.00240 0.04334 0.02644 0.00467 2 9 1 -0.09933 -0.01774 -0.01565 -0.01815 -0.01146 3 9 1 -0.02982 -0.00908 -0.00669 -0.01602 -0.01179 1 10 8 -0.04748 -0.00644 -0.00516 0.00703 0.00957 2 10 8 -0.05875 -0.01181 -0.00346 -0.01044 -0.00980 3 10 8 -0.02119 -0.00568 0.00040 -0.00444 -0.00740 1 11 8 0.11482 0.02846 0.03912 0.04072 0.01438 2 11 8 0.03589 0.03535 -0.00195 0.02776 0.01141 3 11 8 0.02595 0.00490 0.00496 0.01131 0.00893 1 12 8 0.07228 0.02051 0.00059 0.00673 0.00375 2 12 8 -0.03543 -0.01552 0.00598 -0.00032 0.00073 3 12 8 -0.00583 0.00861 -0.00734 -0.00329 -0.00430 1 13 1 0.10367 0.03913 0.00804 0.00071 -0.00439 2 13 1 -0.09768 -0.03526 -0.00207 -0.00726 -0.00076 3 13 1 0.08037 0.02150 -0.00131 0.02175 0.01216 1 14 8 -0.02443 -0.00884 0.00221 0.00114 0.00268 2 14 8 0.16761 0.03950 0.01528 0.01964 0.00835 3 14 8 0.02073 0.00366 0.00470 0.00250 -0.00079 1 15 1 0.01742 0.00588 0.01508 0.01338 0.00243 2 15 1 0.07067 0.02223 -0.00652 -0.00400 0.00034 3 15 1 0.08832 0.00986 0.01671 0.01700 0.00777 1 16 6 0.00422 0.00089 -0.00339 -0.01354 -0.01072 2 16 6 0.01262 0.00462 0.00399 0.01727 0.01516 3 16 6 -0.06330 -0.01285 -0.00500 -0.00062 0.00148 1 17 8 -0.01811 -0.00530 0.00046 0.00164 0.00126 2 17 8 -0.06195 -0.01395 -0.00396 -0.00054 0.00105 3 17 8 -0.09003 -0.01764 -0.00524 0.00829 0.01047 1 18 8 0.05419 0.01068 0.00466 0.00257 0.00100 2 18 8 0.05985 0.01053 0.00366 -0.00699 -0.00806 3 18 8 0.04875 0.00426 0.00455 -0.00860 -0.01118 1 19 6 0.01602 0.00099 0.00104 -0.00280 -0.00344 2 19 6 0.01920 0.00112 0.00156 -0.00617 -0.00698 3 19 6 0.00069 0.00208 0.00011 0.00839 0.00898 1 20 1 -0.01792 -0.00259 -0.00224 -0.00281 -0.00280 2 20 1 -0.02416 -0.00796 -0.00106 -0.00465 -0.00442 3 20 1 0.08826 0.02240 0.00475 0.00479 0.00337 1 21 1 0.02046 0.00176 0.00118 -0.00274 -0.00342 2 21 1 0.03773 0.00368 0.00138 -0.00467 -0.00567 3 21 1 0.04189 0.01048 0.00469 0.00752 0.00685 1 22 1 0.06913 0.00964 0.00547 -0.00158 -0.00354 2 22 1 0.11079 0.02382 0.00614 -0.00791 -0.01062 3 22 1 -0.03367 -0.00440 -0.00242 0.00795 0.00933 1 23 6 0.07095 0.00578 0.01728 -0.09733 -0.06248 2 23 6 0.00805 0.00216 -0.00240 0.06693 0.05030 3 23 6 -0.02121 0.09199 -0.01778 0.09861 0.05697 1 24 6 0.00308 -0.08459 -0.00861 -0.04047 -0.04679 2 24 6 -0.02304 -0.00374 -0.01124 0.03897 0.02334 3 24 6 -0.00809 -0.01004 0.03449 -0.02360 -0.01498 1 25 6 -0.05345 -0.00423 -0.03942 0.01874 0.02111 2 25 6 0.00537 -0.06812 0.04180 -0.03507 -0.01357 3 25 6 -0.02431 -0.00620 -0.01980 -0.00048 -0.00568 1 26 6 -0.02480 0.05042 -0.08635 0.04581 0.03973 2 26 6 0.02408 -0.01983 0.03862 -0.03696 -0.03337 3 26 6 -0.07097 -0.01883 -0.04874 -0.01687 -0.00929 1 27 6 0.06746 0.06609 -0.02893 0.00285 0.00654 2 27 6 0.03969 0.00635 0.03311 0.00363 -0.00783 3 27 6 -0.04965 -0.01187 -0.00908 -0.03462 -0.01951 1 28 1 0.12998 -0.01107 0.03736 -0.13495 -0.08454 2 28 1 0.04399 0.14460 -0.01723 0.26657 0.15586 3 28 1 0.02177 0.13528 -0.01259 0.15406 0.08533 1 29 1 -0.08032 0.01320 -0.12452 0.05998 0.08300 2 29 1 0.00630 -0.06847 0.03742 -0.03882 -0.01490 3 29 1 -0.04298 -0.00394 -0.03623 0.04016 0.02943 1 30 1 -0.03378 0.06210 -0.12275 0.06366 0.04543 2 30 1 -0.00524 -0.02570 0.00900 -0.06110 -0.04363 3 30 1 -0.08585 -0.01987 -0.06150 -0.02563 -0.01364 1 31 1 0.05493 0.08628 -0.03776 -0.03483 -0.01889 2 31 1 0.09670 0.00714 0.09439 -0.08645 -0.07586 3 31 1 0.04257 -0.04271 0.08245 -0.07691 -0.05743 1 32 1 0.02501 -0.09280 -0.03457 -0.01689 -0.07593 2 32 1 -0.02331 -0.00009 0.00379 0.03330 0.03534 3 32 1 0.00779 -0.00896 0.02104 -0.00835 -0.03138 1 33 8 0.03498 0.00488 0.02678 -0.07626 -0.04632 2 33 8 -0.01242 -0.02886 0.00177 0.01413 0.02781 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0.13025 3 60 1 -0.00587 0.02956 -0.05260 -0.02404 -0.04686 1 61 8 -0.03535 0.09259 0.01833 -0.06713 -0.02513 2 61 8 -0.00332 -0.02176 0.02476 -0.09351 0.11736 3 61 8 -0.00503 -0.02085 0.01306 -0.09787 0.09441 1 62 1 0.42801 -0.63539 -0.61872 -0.31825 0.49694 2 62 1 -0.30691 0.42981 0.50786 -0.02211 -0.13012 3 62 1 0.14621 -0.27252 -0.15500 -0.22898 0.31710 1 63 6 0.01390 0.01226 -0.05170 0.14447 -0.05486 2 63 6 0.00083 0.00681 -0.01428 0.05643 -0.02000 3 63 6 0.00947 -0.01441 -0.01037 0.13883 -0.05233 1 64 8 -0.00315 0.00171 0.00151 -0.02434 0.01180 2 64 8 -0.00504 0.02326 -0.00895 -0.05473 0.01815 3 64 8 0.00062 -0.02262 0.03092 0.00735 -0.00858 1 65 8 0.00017 -0.03446 0.03275 -0.01136 0.00714 2 65 8 0.00128 -0.01982 0.00929 0.08187 -0.02652 3 65 8 -0.01288 0.05979 -0.02109 -0.12491 0.04117 1 66 6 0.00075 -0.00379 0.00382 -0.00944 0.00366 2 66 6 -0.00751 0.04231 -0.01697 -0.13391 0.04509 3 66 6 0.00025 0.00583 -0.00778 0.00092 0.00154 1 67 1 -0.00162 0.00188 0.00779 -0.01697 0.00143 2 67 1 -0.00776 0.05394 -0.04170 -0.09070 0.03688 3 67 1 -0.00222 0.01867 -0.01884 0.01781 -0.00486 1 68 1 0.00089 -0.00974 0.01051 -0.01583 0.00519 2 68 1 -0.00526 0.01680 0.01286 -0.12641 0.03890 3 68 1 -0.00041 0.01217 -0.01479 0.00211 0.00220 1 69 1 0.00031 -0.00471 0.00821 -0.01170 0.00281 2 69 1 -0.00764 0.03747 -0.00806 -0.13115 0.04252 3 69 1 0.00385 0.00255 -0.01872 0.01094 0.00687 66 67 68 69 70 A A A A A Frequencies --- 603.9805 622.9831 643.5579 648.1318 669.9217 Reduced masses --- 6.8807 5.1225 6.4748 7.1213 5.8532 Force constants --- 1.4789 1.1714 1.5800 1.7625 1.5477 IR Intensities --- 17.9555 29.8956 13.0080 16.5338 25.0390 Coord Atom Element: 1 1 6 -0.08940 -0.02130 -0.09477 -0.00158 0.04233 2 1 6 -0.23608 0.05044 0.02006 0.00474 -0.08178 3 1 6 0.15546 -0.03164 -0.22770 -0.00424 0.07516 1 2 6 0.02231 0.08656 0.04056 0.00657 -0.06122 2 2 6 0.01473 -0.02306 0.05167 0.00032 -0.01247 3 2 6 -0.00595 0.00932 0.11526 -0.00020 0.00368 1 3 6 0.16881 -0.00528 0.04706 0.00124 -0.06288 2 3 6 -0.02276 -0.00849 0.10419 -0.00154 0.05905 3 3 6 -0.12958 -0.02730 0.15625 -0.00325 0.11610 1 4 6 0.16048 -0.03531 -0.02129 -0.00247 -0.00945 2 4 6 -0.00173 -0.00476 0.00877 -0.00040 0.01393 3 4 6 -0.22627 -0.04850 -0.02595 -0.00737 0.23296 1 5 6 -0.13199 -0.02955 0.12538 -0.00216 0.04982 2 5 6 0.04668 -0.06483 -0.13549 -0.00726 0.14617 3 5 6 -0.02279 0.02483 -0.07173 0.00120 -0.01293 1 6 1 0.19006 -0.05088 0.03062 -0.00279 -0.00840 2 6 1 -0.04770 0.00707 0.07200 -0.00066 0.05109 3 6 1 -0.11537 0.01209 0.25574 0.00113 0.05365 1 7 1 0.32629 0.00784 -0.19305 0.00128 -0.13792 2 7 1 -0.10897 0.00957 -0.01274 0.00019 0.03848 3 7 1 -0.21984 -0.04072 -0.05588 -0.00684 0.22334 1 8 1 -0.13254 0.01125 0.20889 0.00256 -0.06609 2 8 1 0.32767 -0.20074 -0.33204 -0.02168 0.43179 3 8 1 0.15528 0.07601 0.08355 0.00779 -0.21625 1 9 1 0.04687 0.09034 -0.00810 0.00525 -0.02605 2 9 1 0.06972 -0.02609 0.00800 0.00055 -0.03075 3 9 1 0.08291 0.00509 0.07863 0.00146 -0.05825 1 10 8 -0.16727 0.01795 0.02920 0.00221 -0.03220 2 10 8 0.10091 -0.00975 -0.07227 -0.00086 -0.01098 3 10 8 0.10437 0.01149 0.01198 0.00314 -0.10501 1 11 8 0.02499 0.06589 -0.01147 0.00165 0.00488 2 11 8 0.07157 0.00887 -0.01668 0.00073 -0.05910 3 11 8 0.04770 -0.02863 -0.01990 -0.00515 0.02345 1 12 8 -0.01227 0.00328 0.00720 0.00116 -0.01935 2 12 8 -0.02972 0.00832 0.00250 -0.00123 0.03279 3 12 8 0.06133 -0.01208 -0.04498 0.00099 -0.04140 1 13 1 0.01533 -0.00823 -0.15078 -0.00028 -0.03446 2 13 1 -0.02169 0.00237 0.14146 -0.00117 0.07146 3 13 1 -0.00208 0.01993 -0.10318 0.00301 -0.10064 1 14 8 -0.05066 0.00032 -0.00169 -0.00077 0.03290 2 14 8 -0.01535 0.03939 0.06929 0.00478 -0.09586 3 14 8 0.02832 0.01114 0.01404 0.00127 -0.03222 1 15 1 0.00566 0.05298 0.09643 0.00513 -0.12561 2 15 1 -0.03135 -0.03553 -0.00941 -0.00349 0.09725 3 15 1 -0.00222 0.04567 0.01627 0.00504 -0.10347 1 16 6 0.07712 -0.02516 -0.29291 -0.00208 -0.01069 2 16 6 -0.19077 0.03488 -0.05891 0.00362 -0.07224 3 16 6 -0.03635 0.00364 0.00628 0.00039 -0.00857 1 17 8 0.00166 0.00763 0.12271 0.00084 -0.00618 2 17 8 -0.02862 0.00930 0.03345 0.00137 -0.03937 3 17 8 -0.16189 0.02790 -0.01230 0.00351 -0.08150 1 18 8 -0.01398 0.00319 -0.10950 0.00036 -0.02508 2 18 8 0.09469 -0.01355 -0.13424 -0.00113 -0.00554 3 18 8 0.20950 -0.01674 0.26770 -0.00201 0.06939 1 19 6 0.07143 -0.00741 0.10098 -0.00108 0.03679 2 19 6 0.12243 -0.01392 0.15096 -0.00169 0.05548 3 19 6 -0.14938 0.01676 -0.18081 0.00179 -0.06141 1 20 1 0.04461 -0.00329 0.09667 -0.00010 0.01240 2 20 1 0.07664 -0.00417 0.16326 -0.00042 0.02238 3 20 1 -0.05926 -0.00436 -0.22505 -0.00076 0.00277 1 21 1 0.07204 -0.00806 0.09443 -0.00116 0.03861 2 21 1 0.12179 -0.01504 0.12965 -0.00200 0.06166 3 21 1 -0.12320 0.00998 -0.20446 0.00063 -0.02942 1 22 1 0.07541 -0.01119 0.01475 -0.00225 0.05486 2 22 1 0.16756 -0.03148 0.02077 -0.00389 0.09874 3 22 1 -0.15480 0.02032 -0.12424 0.00258 -0.07442 1 23 6 -0.03409 -0.10663 0.00528 0.00036 0.08750 2 23 6 0.01712 0.06831 -0.01277 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0.01681 0.00187 -0.01483 0.03086 3 50 6 -0.00087 -0.04658 0.00034 0.05347 -0.01825 1 51 1 -0.01291 0.00208 -0.00096 -0.15639 0.05654 2 51 1 0.00168 -0.03242 -0.00028 -0.04229 -0.01195 3 51 1 -0.00490 0.05605 -0.00457 0.24549 0.04150 1 52 1 0.00740 -0.21728 0.00159 -0.05941 -0.01287 2 52 1 -0.00114 -0.02738 0.00154 0.04854 -0.00699 3 52 1 -0.00444 0.00243 0.00021 -0.24393 0.00073 1 53 1 0.00643 -0.16866 0.00499 -0.11908 -0.02815 2 53 1 0.00532 0.04334 -0.00244 0.04661 0.00159 3 53 1 0.00383 -0.10433 0.00242 0.03032 -0.08179 1 54 1 -0.01009 -0.12400 0.00670 0.10874 -0.02092 2 54 1 -0.01557 -0.02231 0.00537 0.00906 0.01885 3 54 1 0.00000 0.05553 -0.00177 0.07575 0.00607 1 55 1 -0.00135 0.08745 -0.00164 0.10251 0.02078 2 55 1 -0.00364 0.03404 -0.00060 0.02654 0.00594 3 55 1 -0.00075 0.05284 -0.00327 -0.10491 0.02041 1 56 8 0.00390 -0.02631 0.00239 0.07647 -0.01167 2 56 8 0.00247 -0.03146 0.00041 -0.03222 -0.01595 3 56 8 0.00113 0.00348 0.00039 0.01359 0.00821 1 57 8 -0.00640 0.12411 -0.00339 0.02723 0.03332 2 57 8 0.00069 -0.01330 0.00031 0.00656 -0.00206 3 57 8 -0.00040 0.04643 -0.00068 0.06999 0.01116 1 58 1 -0.00364 0.07312 -0.00270 -0.10489 0.02389 2 58 1 -0.00414 -0.01001 -0.00049 -0.21094 0.00178 3 58 1 -0.00376 0.06197 -0.00132 -0.01726 0.01602 1 59 8 -0.00349 -0.00821 0.00097 -0.03399 -0.00345 2 59 8 -0.00161 -0.04840 0.00149 -0.07621 -0.00970 3 59 8 -0.00008 -0.00055 0.00001 0.03893 0.00205 1 60 1 -0.00274 -0.04451 0.00231 0.01185 -0.01047 2 60 1 0.00653 -0.13929 0.00185 -0.12070 -0.03353 3 60 1 -0.00072 0.05580 -0.00235 -0.05277 0.01255 1 61 8 -0.00192 0.02911 0.00025 0.02405 0.00727 2 61 8 0.01005 -0.00248 -0.00256 0.00767 -0.00987 3 61 8 0.00833 0.02111 -0.00200 0.00508 -0.00038 1 62 1 0.02740 0.10270 -0.01322 0.01791 0.04315 2 62 1 -0.00328 -0.02594 0.00237 0.01220 0.01223 3 62 1 0.02084 0.05718 -0.00841 0.00222 0.03832 1 63 6 -0.00743 -0.09192 0.00423 -0.32936 -0.00363 2 63 6 -0.00166 -0.04023 0.00031 0.17302 0.00793 3 63 6 -0.00487 -0.06936 0.00159 0.02132 0.01178 1 64 8 0.00178 0.00989 -0.00052 0.09305 -0.00413 2 64 8 0.00109 0.01771 0.00049 -0.08938 -0.00606 3 64 8 -0.00060 0.01727 -0.00104 -0.00388 0.01252 1 65 8 0.00203 0.02798 -0.00153 0.07195 0.00018 2 65 8 -0.00069 -0.03667 -0.00098 0.35114 0.01562 3 65 8 0.00278 0.03581 0.00021 -0.05809 -0.00625 1 66 6 0.00026 0.00554 -0.00011 0.00222 0.00069 2 66 6 0.00234 0.04818 0.00088 -0.29537 -0.01987 3 66 6 -0.00016 -0.00513 0.00013 0.00900 -0.00147 1 67 1 -0.00005 0.01091 -0.00009 -0.02247 0.00145 2 67 1 0.00237 0.01072 0.00154 -0.14332 -0.02527 3 67 1 -0.00046 -0.02194 0.00047 0.07375 -0.00423 1 68 1 0.00052 0.01410 -0.00052 -0.01868 0.00120 2 68 1 0.00202 0.06858 -0.00015 -0.32414 -0.00606 3 68 1 -0.00012 -0.01123 0.00041 0.02490 -0.00403 1 69 1 0.00016 0.00967 -0.00012 -0.00708 0.00257 2 69 1 0.00224 0.05368 0.00086 -0.29362 -0.01505 3 69 1 0.00022 -0.01659 0.00016 0.03690 -0.00451 71 72 73 74 75 A A A A A Frequencies --- 685.1959 694.6507 719.9162 741.9843 766.3967 Reduced masses --- 5.6982 4.1360 1.8632 1.9895 5.7346 Force constants --- 1.5762 1.1759 0.5689 0.6453 1.9845 IR Intensities --- 30.2026 3.3948 23.5666 109.6086 0.8653 Coord Atom Element: 1 1 6 0.02910 0.00075 -0.01223 0.01180 0.01031 2 1 6 -0.06595 0.00047 0.00554 -0.00309 -0.03275 3 1 6 0.10624 -0.00194 -0.02124 0.01897 0.03457 1 2 6 0.02003 -0.00005 -0.03892 0.04262 0.04654 2 2 6 -0.05187 -0.00057 0.00153 -0.00145 -0.01937 3 2 6 0.00229 0.00146 0.01055 -0.00901 0.02355 1 3 6 -0.07283 0.00044 0.01615 -0.01085 0.00040 2 3 6 0.03641 0.00164 -0.00669 0.00211 0.00800 3 3 6 0.06762 0.00186 -0.01766 0.00680 0.00628 1 4 6 -0.02652 -0.00040 0.02321 -0.01961 -0.00948 2 4 6 0.01369 -0.00025 -0.00160 0.00024 -0.00206 3 4 6 0.21138 0.00016 -0.05246 0.03398 -0.00107 1 5 6 -0.00436 0.00176 0.00825 -0.01053 -0.01549 2 5 6 0.13472 -0.00067 -0.01928 0.01080 0.00130 3 5 6 0.02572 -0.00153 -0.01139 0.01163 0.00906 1 6 1 -0.05317 0.00024 0.02668 -0.02516 -0.02165 2 6 1 0.05134 0.00166 -0.00955 0.00601 0.01922 3 6 1 0.01328 0.00234 -0.03093 0.02370 0.01994 1 7 1 -0.07441 -0.00317 0.03353 -0.01718 0.00568 2 7 1 0.05385 -0.00105 -0.02262 0.01865 0.00370 3 7 1 0.21621 -0.00036 -0.05582 0.03842 0.00301 1 8 1 -0.11666 0.00248 0.03561 -0.03316 -0.04495 2 8 1 0.40081 -0.00331 -0.06316 0.04523 0.07686 3 8 1 -0.17413 -0.00103 0.04987 -0.04013 -0.03973 1 9 1 0.07256 -0.00036 -0.05061 0.05315 0.04091 2 9 1 -0.05863 -0.00032 0.00516 -0.00180 -0.01963 3 9 1 -0.05343 0.00282 0.02511 -0.01600 0.03245 1 10 8 -0.02603 0.00002 -0.00530 0.00815 -0.00754 2 10 8 -0.01055 0.00030 0.00855 -0.00542 -0.00246 3 10 8 -0.11729 0.00061 0.02753 -0.02047 -0.02917 1 11 8 0.10614 -0.00447 -0.01674 0.00986 0.03120 2 11 8 0.02051 -0.00868 0.02392 -0.02708 0.02750 3 11 8 0.05421 -0.00894 0.05719 -0.06260 -0.00545 1 12 8 -0.02361 -0.00025 0.00261 -0.00239 -0.00672 2 12 8 0.04570 0.00067 -0.00696 0.00581 0.01493 3 12 8 -0.04903 -0.00117 0.00752 -0.00515 -0.01569 1 13 1 -0.01911 -0.00210 0.00595 -0.00282 -0.01382 2 13 1 0.05763 0.00271 -0.01188 0.00689 0.02503 3 13 1 -0.07940 -0.00268 0.01248 -0.00641 -0.02571 1 14 8 0.03365 0.00017 -0.00796 0.00517 0.00340 2 14 8 -0.08726 -0.00006 0.01127 -0.00604 -0.00395 3 14 8 -0.02581 -0.00001 0.00536 -0.00306 0.00096 1 15 1 -0.10842 0.00120 0.01828 -0.00806 0.00761 2 15 1 0.08417 -0.00048 -0.01573 0.00834 -0.00979 3 15 1 -0.08844 -0.00041 0.01213 -0.00738 0.00326 1 16 6 -0.00483 -0.00013 0.01658 -0.01766 -0.03562 2 16 6 -0.05775 0.00017 0.00311 0.00441 0.04081 3 16 6 -0.01037 0.00022 0.00076 -0.00138 -0.01192 1 17 8 -0.01328 0.00026 0.00125 -0.00095 0.00461 2 17 8 -0.04566 0.00053 0.01286 -0.01101 -0.01057 3 17 8 -0.08204 0.00097 0.01749 -0.01180 -0.00608 1 18 8 -0.01652 -0.00017 0.00567 -0.00266 0.01700 2 18 8 -0.00122 -0.00028 0.00823 -0.00788 -0.00340 3 18 8 0.05222 -0.00031 -0.01362 0.00834 0.00105 1 19 6 0.03162 -0.00022 -0.00896 0.00647 -0.00080 2 19 6 0.04554 -0.00021 -0.01122 0.00699 -0.00440 3 19 6 -0.04834 0.00030 0.01298 -0.00797 0.00441 1 20 1 0.00306 0.00000 -0.00315 0.00094 -0.00434 2 20 1 0.00960 0.00020 -0.00232 -0.00034 -0.01091 3 20 1 0.02108 -0.00059 -0.00440 0.00606 0.01776 1 21 1 0.03378 -0.00029 -0.00977 0.00708 0.00000 2 21 1 0.05436 -0.00065 -0.01619 0.01194 -0.00058 3 21 1 -0.01228 0.00016 0.00448 -0.00201 0.01239 1 22 1 0.06220 -0.00052 -0.01553 0.01303 0.00966 2 22 1 0.09998 -0.00122 -0.02426 0.01774 0.01190 3 22 1 -0.06846 0.00057 0.01753 -0.01217 -0.00257 1 23 6 -0.09196 0.02032 -0.04005 0.03391 -0.03472 2 23 6 -0.06158 0.01192 -0.04588 0.06912 -0.10648 3 23 6 -0.00115 -0.00374 0.00154 -0.00643 -0.01253 1 24 6 0.01993 0.06409 -0.02376 0.00938 0.07575 2 24 6 0.07449 -0.00123 0.00685 0.00017 -0.05659 3 24 6 0.07970 -0.04213 0.03700 -0.03920 0.11026 1 25 6 0.01290 -0.00806 -0.01483 0.04023 0.02991 2 25 6 0.08144 -0.02383 -0.00742 0.03231 0.07495 3 25 6 0.06127 -0.01866 -0.04106 0.02406 0.07053 1 26 6 0.01517 -0.02670 0.01579 -0.02721 -0.02477 2 26 6 -0.00289 0.01479 -0.00330 0.00339 0.02156 3 26 6 -0.14684 0.00978 -0.13683 0.16248 -0.02427 1 27 6 -0.07453 0.00193 -0.01769 0.00403 -0.10406 2 27 6 -0.03867 0.02601 -0.07785 0.09665 -0.02032 3 27 6 -0.13680 0.01679 -0.01809 0.03695 -0.06740 1 28 1 -0.11384 0.03807 -0.04068 0.03264 0.00223 2 28 1 0.13298 -0.01634 -0.10733 0.12128 -0.20170 3 28 1 0.06168 -0.00478 -0.01965 0.01360 -0.02670 1 29 1 0.04063 -0.06271 -0.00630 0.02463 -0.01577 2 29 1 0.07408 -0.03025 -0.01571 0.02850 0.07529 3 29 1 0.15303 -0.03677 -0.02529 0.01517 0.03581 1 30 1 0.06463 -0.03415 -0.02512 -0.01342 0.02661 2 30 1 -0.11136 0.01690 0.00698 -0.00611 -0.03921 3 30 1 -0.18925 0.01003 -0.13759 0.16141 -0.04629 1 31 1 -0.15176 0.00994 -0.03208 0.01717 -0.11748 2 31 1 -0.08922 0.05305 -0.08891 0.10722 0.00310 3 31 1 -0.06029 0.03554 -0.00647 0.02634 -0.02052 1 32 1 0.06202 0.12765 -0.00622 0.00088 0.13100 2 32 1 0.06503 -0.04566 0.02057 -0.03317 -0.09916 3 32 1 0.10598 -0.02506 0.06116 -0.07642 0.12858 1 33 8 -0.05543 0.00219 0.03381 -0.03516 0.09240 2 33 8 0.01379 -0.01869 0.01942 -0.01692 -0.06385 3 33 8 -0.03105 0.00562 0.02311 -0.02399 -0.01317 1 34 8 0.05632 0.05856 0.02615 0.00543 0.03511 2 34 8 -0.04002 0.07395 -0.02459 -0.00471 0.07944 3 34 8 -0.00193 -0.03411 0.02435 0.01076 -0.01537 1 35 8 -0.01409 -0.00524 -0.02439 0.02587 0.02137 2 35 8 -0.00623 -0.01825 -0.01461 -0.00985 -0.00099 3 35 8 -0.03118 0.02449 -0.01349 -0.03791 -0.05630 1 36 1 0.03624 0.18645 0.37323 0.39029 0.06338 2 36 1 0.04388 0.20606 0.42567 0.37763 0.04071 3 36 1 0.08607 0.28257 0.67991 0.66372 0.02897 1 37 8 0.00233 -0.00042 0.01520 -0.03703 -0.00489 2 37 8 0.02827 -0.01560 0.02918 -0.04873 0.01074 3 37 8 0.02406 -0.00359 0.02040 -0.02299 0.00854 1 38 1 -0.00034 -0.00136 0.06403 -0.11917 -0.00851 2 38 1 0.20947 -0.03598 0.17839 -0.21329 0.03639 3 38 1 0.03745 -0.00534 0.05435 -0.07338 0.00848 1 39 6 0.11503 -0.02490 -0.00820 0.01127 -0.04242 2 39 6 -0.18985 0.03323 0.02622 -0.02668 0.05438 3 39 6 0.17906 -0.02556 -0.02368 0.02691 -0.04483 1 40 8 -0.02570 0.00440 0.00666 -0.00441 0.00586 2 40 8 0.05039 -0.00795 0.02908 -0.03466 0.04254 3 40 8 -0.02316 0.00308 0.02686 -0.03173 0.04312 1 41 8 0.14927 -0.03338 -0.01063 0.01330 -0.05726 2 41 8 0.04604 -0.00705 -0.01315 0.00970 -0.00945 3 41 8 -0.06121 0.01006 0.00457 -0.00802 0.01900 1 42 6 -0.11238 0.02405 0.02497 -0.03036 0.06643 2 42 6 -0.00354 0.00153 0.00107 -0.00262 0.00496 3 42 6 0.00314 -0.00217 0.00100 -0.00076 0.00000 1 43 1 -0.13851 0.02893 -0.01265 0.01474 0.00738 2 43 1 -0.01878 0.00657 -0.00975 0.01226 -0.01220 3 43 1 -0.00144 -0.00189 -0.00377 0.00398 -0.00665 1 44 1 -0.03750 0.00786 0.05939 -0.06895 0.10509 2 44 1 -0.02626 0.00597 -0.00962 0.00933 -0.00670 3 44 1 -0.02239 0.00530 -0.01016 0.01192 -0.01649 1 45 1 -0.10023 0.02315 0.01591 -0.02005 0.04792 2 45 1 -0.01529 0.00349 -0.01219 0.01508 -0.01340 3 45 1 -0.01435 0.00146 -0.00670 0.01041 -0.00790 1 46 6 -0.00910 -0.06423 0.02503 0.00132 -0.03804 2 46 6 -0.00277 -0.03714 0.00669 -0.00502 -0.00593 3 46 6 -0.00489 0.01839 0.00053 -0.02239 -0.17126 1 47 6 -0.00172 0.00392 -0.00513 -0.00068 0.07206 2 47 6 0.01905 0.05062 0.01922 0.00037 -0.18529 3 47 6 0.00147 -0.06445 0.01391 0.00591 -0.04243 1 48 6 -0.02729 -0.01977 -0.04788 -0.03032 -0.03158 2 48 6 0.00868 0.01025 0.01943 0.01315 -0.00152 3 48 6 0.00306 0.06062 -0.01242 0.00068 0.20076 1 49 6 -0.01992 -0.00966 -0.02929 -0.01336 -0.01516 2 49 6 0.00068 -0.11026 0.02527 0.01669 -0.04659 3 49 6 0.01795 0.26171 -0.05633 -0.03756 0.14438 1 50 6 0.02431 0.06396 0.01071 -0.02642 -0.13651 2 50 6 -0.02152 -0.02303 0.02194 -0.00176 0.05313 3 50 6 0.01042 0.10399 -0.01809 -0.02555 -0.12340 1 51 1 -0.01510 -0.13762 0.05197 0.00812 -0.06468 2 51 1 0.00668 0.04114 -0.01319 -0.01497 -0.00249 3 51 1 0.04531 0.18237 0.03773 -0.06332 -0.34516 1 52 1 -0.05422 -0.15900 -0.05508 -0.03966 -0.17819 2 52 1 -0.00139 0.02898 -0.00049 0.00487 0.06833 3 52 1 -0.00528 -0.01959 -0.00564 0.00027 0.09306 1 53 1 -0.03813 -0.01001 -0.01809 0.01777 0.20777 2 53 1 0.00806 -0.01595 0.00093 0.00222 -0.06989 3 53 1 0.02812 0.35459 -0.08776 -0.06244 0.08667 1 54 1 -0.00329 0.17720 -0.02174 -0.04377 -0.10577 2 54 1 -0.02899 0.01446 0.01385 -0.00436 0.05752 3 54 1 0.01795 0.03483 0.01244 -0.00559 -0.19735 1 55 1 -0.00080 -0.06141 0.01515 0.01543 0.10505 2 55 1 0.02067 0.05696 0.02481 0.00537 -0.17540 3 55 1 -0.00111 -0.10501 0.00291 -0.00948 -0.12974 1 56 8 -0.01117 0.01779 -0.01093 0.00600 0.15939 2 56 8 0.00573 0.05373 -0.01441 -0.01241 -0.03591 3 56 8 -0.00885 -0.05431 0.00834 0.00832 -0.02003 1 57 8 0.01643 -0.05145 0.03838 0.01457 -0.13431 2 57 8 -0.00246 -0.00131 -0.00283 -0.00051 0.01455 3 57 8 0.00541 -0.01413 0.01580 0.00907 -0.02168 1 58 1 -0.00306 -0.10704 0.01098 0.00526 0.00055 2 58 1 -0.00829 -0.04469 -0.00787 -0.00382 0.03792 3 58 1 0.00709 -0.02549 0.02029 0.00978 -0.04347 1 59 8 0.00136 0.02558 0.00036 0.00145 0.03879 2 59 8 -0.00926 0.00733 -0.01357 -0.00363 0.08505 3 59 8 0.00173 -0.00104 0.00427 0.00085 -0.03830 1 60 1 -0.00102 0.03893 -0.00599 -0.00138 0.03780 2 60 1 -0.03561 -0.02455 -0.07033 -0.03737 0.14162 3 60 1 0.00318 -0.02956 0.01083 0.00341 -0.03039 1 61 8 0.00246 -0.00362 0.01252 0.00844 -0.00443 2 61 8 -0.00494 -0.03545 -0.03798 -0.02611 0.00137 3 61 8 -0.00026 -0.05831 -0.01173 -0.00629 -0.01241 1 62 1 -0.01631 -0.35700 -0.09369 -0.11993 -0.18904 2 62 1 -0.01816 -0.05372 0.05352 0.06671 -0.02538 3 62 1 -0.02036 -0.31228 -0.02858 -0.03878 -0.15729 1 63 6 -0.05205 -0.19855 -0.01094 0.03187 0.04186 2 63 6 -0.02038 -0.08886 -0.00045 0.01494 0.07735 3 63 6 -0.04029 -0.16402 -0.00174 0.02451 0.05204 1 64 8 0.01249 0.06663 -0.00167 -0.01214 -0.04297 2 64 8 0.00747 0.03491 -0.00005 -0.00263 -0.01485 3 64 8 -0.00457 -0.06559 0.00900 0.01333 0.08364 1 65 8 0.01807 0.06669 0.00218 -0.01283 -0.03921 2 65 8 -0.01719 -0.07983 0.00163 0.01157 0.08774 3 65 8 0.01258 0.05161 0.00208 -0.00261 0.00241 1 66 6 0.00163 0.00473 0.00071 -0.00096 -0.00726 2 66 6 0.02508 0.12401 -0.00332 -0.01897 -0.11433 3 66 6 0.00032 0.00799 -0.00135 -0.00170 0.00198 1 67 1 0.00213 0.00272 0.00255 0.00038 -0.00224 2 67 1 0.02035 0.15036 -0.01200 -0.02638 -0.16173 3 67 1 -0.00172 0.02269 -0.00506 -0.00536 -0.02218 1 68 1 0.00403 0.00534 0.00194 -0.00071 0.00511 2 68 1 0.02157 0.06156 0.00660 -0.00758 -0.04147 3 68 1 0.00056 0.02076 -0.00348 -0.00413 -0.01888 1 69 1 0.00135 -0.00256 0.00234 0.00113 0.00621 2 69 1 0.02343 0.10498 0.00033 -0.01387 -0.08861 3 69 1 0.00062 0.02365 -0.00462 -0.00620 -0.03392 76 77 78 79 80 A A A A A Frequencies --- 769.7879 784.4536 792.1646 811.8560 831.7213 Reduced masses --- 6.0631 5.4315 6.4796 5.3303 4.4473 Force constants --- 2.1168 1.9693 2.3957 2.0700 1.8126 IR Intensities --- 5.2102 14.0961 21.6242 11.6598 16.4445 Coord Atom Element: 1 1 6 0.09893 0.08929 0.03980 0.00156 -0.00288 2 1 6 -0.27348 0.10607 0.02154 0.00867 -0.01338 3 1 6 0.16647 0.05064 0.00238 0.00946 -0.01771 1 2 6 0.03722 0.01807 -0.08251 0.03225 -0.06339 2 2 6 0.07683 0.13578 0.07609 -0.01159 0.02078 3 2 6 0.03262 -0.18655 -0.07594 0.00850 -0.01868 1 3 6 0.00793 -0.11876 -0.05429 0.00092 -0.00876 2 3 6 0.00425 -0.14708 -0.06993 -0.00159 -0.00092 3 3 6 0.01166 -0.18620 -0.08510 -0.00375 0.00257 1 4 6 -0.00642 -0.04223 0.00981 -0.00722 0.01265 2 4 6 -0.02597 0.00336 -0.00147 0.00082 -0.00138 3 4 6 -0.10891 0.08668 -0.00368 0.00772 -0.01016 1 5 6 0.02896 -0.02189 0.03845 -0.01897 0.03819 2 5 6 -0.06584 0.02541 -0.00525 0.00515 -0.00854 3 5 6 -0.00645 0.09576 0.01521 0.01100 -0.01793 1 6 1 -0.05544 -0.14143 -0.03520 -0.01069 0.01427 2 6 1 0.00151 -0.15508 -0.08366 0.00624 -0.01487 3 6 1 0.11786 -0.14609 -0.09572 -0.00042 -0.00824 1 7 1 -0.00491 0.15533 0.06396 0.01419 -0.02544 2 7 1 -0.01460 0.12678 0.02661 0.00929 -0.01518 3 7 1 -0.10665 0.13395 0.00634 0.01278 -0.01903 1 8 1 -0.18658 -0.11670 0.00008 -0.02015 0.03573 2 8 1 0.53858 0.12845 0.06946 -0.00375 0.01919 3 8 1 -0.34734 -0.14700 -0.06830 0.00394 -0.01349 1 9 1 0.03645 0.11881 -0.02676 0.02359 -0.04448 2 9 1 0.08101 0.18003 0.10563 -0.01134 0.02107 3 9 1 0.04672 -0.20381 -0.07832 0.01843 -0.03917 1 10 8 -0.03533 0.21238 0.07599 0.00837 -0.01341 2 10 8 0.01623 0.08218 0.05184 -0.00372 0.01131 3 10 8 -0.04635 0.06300 0.06723 -0.01487 0.03085 1 11 8 -0.01318 0.01464 -0.03735 0.01594 -0.01764 2 11 8 -0.00085 0.01306 -0.03796 0.02500 -0.03434 3 11 8 -0.00209 -0.05781 0.03099 -0.01038 0.03271 1 12 8 0.00027 0.02252 0.01533 -0.00297 0.00616 2 12 8 -0.00508 -0.04471 -0.03105 0.00850 -0.01496 3 12 8 0.00208 0.07912 0.04355 -0.00741 0.01296 1 13 1 0.01303 0.20770 0.10919 -0.00657 0.01792 2 13 1 -0.01063 -0.26947 -0.14399 0.01015 -0.02601 3 13 1 -0.00544 0.28123 0.14369 -0.00442 0.01750 1 14 8 -0.01102 -0.00153 -0.00856 0.00246 -0.00389 2 14 8 0.04069 0.01661 0.01871 -0.00400 0.00719 3 14 8 0.01263 -0.01110 -0.00195 -0.00051 0.00033 1 15 1 0.10306 -0.05740 -0.00814 -0.00523 0.00548 2 15 1 -0.08354 0.04830 0.00946 0.00033 0.00081 3 15 1 0.04836 0.00257 0.00824 0.00109 -0.00027 1 16 6 -0.32812 -0.12298 -0.06414 0.00068 -0.00128 2 16 6 0.37201 -0.02483 0.01519 -0.00488 0.00477 3 16 6 -0.10632 0.02683 0.00228 0.00416 -0.00665 1 17 8 0.05926 -0.00292 0.00613 -0.00204 0.00389 2 17 8 -0.05360 -0.06509 -0.01835 -0.00466 0.00814 3 17 8 -0.00050 -0.06620 -0.01329 -0.00609 0.00879 1 18 8 0.14586 -0.08065 -0.02010 -0.00452 0.00553 2 18 8 -0.03893 -0.09391 -0.03628 -0.00261 0.00348 3 18 8 0.00130 0.07017 0.02235 0.00276 -0.00274 1 19 6 -0.02264 0.04773 0.01134 0.00290 -0.00449 2 19 6 -0.05743 0.07396 0.01886 0.00477 -0.00669 3 19 6 0.05279 -0.08880 -0.02488 -0.00515 0.00721 1 20 1 -0.02680 0.01683 0.00499 0.00088 -0.00075 2 20 1 -0.08487 0.03502 0.00943 0.00178 -0.00127 3 20 1 0.11451 -0.01283 -0.00551 0.00076 -0.00348 1 21 1 -0.01685 0.05053 0.01231 0.00309 -0.00495 2 21 1 -0.03326 0.07998 0.01725 0.00538 -0.00913 3 21 1 0.08801 -0.05233 -0.01473 -0.00093 0.00097 1 22 1 0.02758 0.06375 0.01262 0.00641 -0.01005 2 22 1 0.03533 0.11941 0.03092 0.00941 -0.01514 3 22 1 0.01703 -0.10052 -0.02659 -0.00740 0.01085 1 23 6 -0.00907 -0.05787 -0.01362 -0.03900 0.08708 2 23 6 -0.01103 -0.11906 0.14334 -0.05576 0.01088 3 23 6 0.00950 0.01444 0.01116 0.02852 -0.06694 1 24 6 -0.01323 -0.02690 0.06521 0.18780 -0.14004 2 24 6 0.00473 -0.00902 0.06264 0.04893 -0.01323 3 24 6 -0.00890 0.04190 -0.14661 -0.15862 0.14314 1 25 6 -0.00861 -0.02106 -0.05007 -0.00078 -0.01512 2 25 6 -0.00738 0.08107 -0.16455 -0.05288 0.09601 3 25 6 -0.01277 0.02512 -0.13888 -0.02292 0.05860 1 26 6 0.00480 -0.00959 -0.00331 -0.02072 0.00785 2 26 6 -0.00376 0.01374 0.00075 0.01291 -0.00473 3 26 6 -0.00702 0.04436 -0.08132 -0.02993 0.00240 1 27 6 0.00385 -0.01995 0.09169 -0.06641 0.09389 2 27 6 -0.01860 -0.10141 0.00242 -0.01181 -0.01321 3 27 6 0.00354 0.02921 0.09187 -0.02572 0.01172 1 28 1 -0.01879 -0.09454 -0.09598 -0.03479 0.11121 2 28 1 -0.02637 -0.23189 0.25720 -0.10951 0.06884 3 28 1 -0.00132 -0.04438 0.00971 0.01007 -0.03345 1 29 1 -0.00616 -0.05004 -0.06677 -0.06739 0.03252 2 29 1 -0.00761 0.08131 -0.17009 -0.06622 0.10510 3 29 1 -0.00912 0.02273 -0.14155 0.01215 0.06567 1 30 1 -0.00777 -0.03592 -0.09801 0.01778 -0.01385 2 30 1 0.01460 0.07896 0.08088 -0.00181 -0.00245 3 30 1 -0.00061 0.06993 -0.05527 -0.03632 0.00425 1 31 1 0.00737 0.01500 0.07716 -0.06828 0.10703 2 31 1 -0.02622 -0.09784 -0.03301 -0.00249 0.01940 3 31 1 -0.01113 -0.03191 0.07797 -0.01712 0.03905 1 32 1 -0.02334 -0.02761 0.07387 0.21921 -0.09111 2 32 1 0.01214 -0.03365 0.13269 -0.02411 -0.01773 3 32 1 -0.01107 0.02803 -0.10184 -0.19946 0.19183 1 33 8 0.00320 0.03810 -0.11896 0.01811 -0.03666 2 33 8 0.00789 -0.03888 0.14655 0.01878 -0.07330 3 33 8 0.00570 -0.02131 0.06020 0.05095 -0.07540 1 34 8 -0.01092 -0.02518 0.08361 0.04051 -0.03076 2 34 8 -0.00755 0.01095 -0.06822 0.11098 -0.00895 3 34 8 0.00050 -0.01064 0.05801 0.04512 -0.01309 1 35 8 -0.00454 0.01553 -0.04795 -0.04835 0.04195 2 35 8 -0.00037 0.00026 -0.01143 -0.02522 0.01633 3 35 8 0.00815 -0.02796 0.11480 0.09894 -0.08506 1 36 1 -0.01539 0.00353 -0.06495 -0.00445 -0.03085 2 36 1 -0.01217 -0.03728 0.01045 0.05794 -0.09585 3 36 1 -0.01024 0.06913 -0.09947 0.03410 -0.05302 1 37 8 0.00613 0.00132 0.02003 0.02060 -0.01760 2 37 8 0.01077 0.01855 -0.01047 0.01898 -0.01463 3 37 8 0.00219 0.00757 0.00003 0.00683 -0.00465 1 38 1 0.03513 -0.02032 0.07823 0.02958 -0.00397 2 38 1 -0.01763 -0.02895 0.05976 0.04036 -0.00415 3 38 1 0.01386 -0.00587 0.03430 0.01266 0.00308 1 39 6 0.00198 -0.02263 0.06199 -0.00074 -0.02372 2 39 6 0.00529 0.04042 -0.06020 0.01539 -0.02318 3 39 6 -0.00896 -0.05025 0.05515 -0.03128 0.05067 1 40 8 -0.00046 0.00202 -0.00030 -0.00087 -0.00463 2 40 8 0.00206 0.03920 -0.04372 0.01279 0.00867 3 40 8 0.00360 0.04030 -0.04700 0.01568 -0.00385 1 41 8 0.00258 -0.02738 0.08055 0.00184 -0.03490 2 41 8 -0.00241 -0.01009 -0.00223 -0.00674 0.02013 3 41 8 0.00139 0.01723 -0.03042 0.00674 -0.00060 1 42 6 0.00042 0.04534 -0.08253 0.00919 0.02513 2 42 6 0.00009 0.00592 -0.00798 0.00191 0.00270 3 42 6 0.00042 0.00161 0.00284 0.00277 -0.00382 1 43 1 -0.00523 -0.01420 -0.02050 -0.01583 0.02990 2 43 1 -0.00161 -0.01179 0.00736 -0.01236 0.00334 3 43 1 -0.00015 -0.00532 0.01042 0.00215 -0.00299 1 44 1 0.00464 0.09040 -0.11773 0.02788 0.01144 2 44 1 -0.00141 -0.00822 0.00319 -0.00299 0.00740 3 44 1 -0.00033 -0.01285 0.01638 -0.00746 -0.00547 1 45 1 -0.00110 0.02983 -0.06242 0.00468 0.02499 2 45 1 -0.00235 -0.01556 0.01231 -0.00949 0.00541 3 45 1 -0.00091 -0.00958 0.00928 -0.00670 -0.00072 1 46 6 0.00313 -0.01444 0.11462 -0.16330 0.10403 2 46 6 -0.00123 -0.01105 0.07679 -0.14236 -0.01383 3 46 6 0.02927 0.03877 -0.13717 -0.06975 0.00042 1 47 6 -0.01047 -0.00578 0.01816 -0.07018 -0.07122 2 47 6 0.02919 0.02634 -0.11160 0.23291 0.22599 3 47 6 0.00519 -0.00235 0.02021 -0.03066 -0.04340 1 48 6 0.00824 0.02452 -0.10897 -0.03909 -0.10237 2 48 6 -0.00065 -0.00543 0.02374 0.02263 0.03195 3 48 6 -0.03301 -0.04017 0.16521 0.01118 0.18998 1 49 6 0.00381 0.01116 -0.04910 0.04603 0.05056 2 49 6 0.00604 0.00177 0.00276 -0.03798 -0.04734 3 49 6 -0.02112 -0.01578 0.05181 0.01532 0.00390 1 50 6 0.01916 -0.00270 0.05540 0.01431 0.11191 2 50 6 -0.00351 0.02154 -0.07387 -0.21116 -0.05882 3 50 6 0.02074 0.02845 -0.10645 -0.05604 -0.11062 1 51 1 0.00636 -0.01397 0.13491 -0.24028 0.15399 2 51 1 -0.00095 -0.00915 0.05782 -0.10114 -0.04564 3 51 1 0.05582 0.05835 -0.13420 -0.36468 0.09036 1 52 1 0.03194 0.05329 -0.21955 -0.03222 -0.09922 2 52 1 -0.01028 -0.00676 0.02470 -0.10384 -0.15975 3 52 1 -0.01655 -0.02614 0.11467 0.08014 0.29846 1 53 1 -0.03073 -0.01819 0.05286 0.04048 0.21919 2 53 1 0.00959 0.00012 0.00283 0.04798 -0.04751 3 53 1 -0.01216 -0.01193 0.03414 0.09206 -0.02642 1 54 1 0.02068 0.01875 -0.05095 0.19080 0.17907 2 54 1 -0.00221 0.02999 -0.11768 -0.14770 -0.04439 3 54 1 0.03127 0.03683 -0.14599 -0.09682 -0.18619 1 55 1 -0.01743 -0.01758 0.07078 -0.11198 -0.10397 2 55 1 0.02741 0.02368 -0.10213 0.27069 0.29331 3 55 1 0.01961 0.01371 -0.03685 -0.17773 -0.33268 1 56 8 -0.02426 -0.01748 0.06033 -0.02034 0.04305 2 56 8 0.00593 0.00401 -0.01534 0.01784 -0.02288 3 56 8 0.00440 0.01230 -0.06057 -0.01036 -0.07625 1 57 8 0.01976 0.01283 -0.04449 0.04596 0.00870 2 57 8 -0.00224 -0.00135 0.00551 -0.01249 -0.01072 3 57 8 0.00298 0.00131 -0.00406 0.00307 -0.01050 1 58 1 -0.00196 -0.00966 0.05700 -0.18348 -0.24546 2 58 1 -0.00622 -0.01043 0.05203 -0.12636 -0.11928 3 58 1 0.00634 0.00192 -0.00351 -0.00399 -0.00905 1 59 8 -0.00612 -0.00617 0.02562 -0.03057 -0.01625 2 59 8 -0.01317 -0.01123 0.04784 -0.10337 -0.10102 3 59 8 0.00617 0.00687 -0.02896 0.01940 -0.00530 1 60 1 -0.00544 -0.00157 0.00191 -0.01999 -0.03309 2 60 1 -0.01948 -0.00466 0.01216 -0.14174 -0.11547 3 60 1 0.00423 -0.00110 0.01160 -0.00584 0.01963 1 61 8 0.00078 -0.00019 0.00500 0.01655 0.00171 2 61 8 -0.00080 -0.00803 0.02647 0.07690 0.06051 3 61 8 0.00108 -0.00612 0.01753 0.04682 0.02531 1 62 1 0.02503 0.00347 -0.01864 -0.05694 0.08722 2 62 1 0.00432 0.00512 -0.00789 0.08342 0.01202 3 62 1 0.02092 0.00451 -0.01865 -0.00400 0.05774 1 63 6 -0.00483 0.00560 -0.07827 0.20842 -0.02948 2 63 6 -0.01241 -0.01193 0.03500 0.04923 0.01887 3 63 6 -0.00694 0.00058 -0.03633 0.10964 -0.01500 1 64 8 0.00735 0.00934 -0.02929 -0.03248 -0.00329 2 64 8 0.00251 0.00193 -0.00692 -0.00040 0.00222 3 64 8 -0.01521 -0.02472 0.10421 -0.01779 0.02415 1 65 8 0.00584 0.00339 0.00256 -0.06313 -0.00328 2 65 8 -0.01418 -0.01472 0.05290 0.00854 0.02576 3 65 8 -0.00072 -0.00337 0.01970 -0.01476 0.01675 1 66 6 0.00108 0.00087 -0.00222 -0.00331 -0.00082 2 66 6 0.01904 0.02321 -0.08444 -0.02007 -0.02973 3 66 6 -0.00038 -0.00046 0.00387 -0.00652 0.00344 1 67 1 0.00022 -0.00025 0.00277 -0.00591 -0.00084 2 67 1 0.02870 0.04356 -0.17748 0.01036 -0.04737 3 67 1 0.00462 0.01074 -0.04680 0.00809 -0.00766 1 68 1 -0.00126 -0.00362 0.01926 -0.01645 0.00135 2 68 1 0.00537 -0.00139 0.02260 -0.05489 0.00169 3 68 1 0.00348 0.00627 -0.02597 0.00413 -0.00493 1 69 1 -0.00138 -0.00328 0.01552 -0.00900 0.00218 2 69 1 0.01447 0.01535 -0.05244 -0.03045 -0.02580 3 69 1 0.00591 0.00885 -0.03546 0.00541 -0.00231 81 82 83 84 85 A A A A A Frequencies --- 836.5746 846.5172 855.6860 864.3705 873.0016 Reduced masses --- 5.0826 4.9930 1.6904 3.6665 3.6799 Force constants --- 2.0958 2.1081 0.7292 1.6140 1.6524 IR Intensities --- 1.7699 8.1792 9.4437 1.5493 9.6571 Coord Atom Element: 1 1 6 0.03758 -0.01653 -0.04575 0.02433 -0.01026 2 1 6 0.00671 -0.02487 0.02513 0.04438 -0.00919 3 1 6 -0.01055 -0.04149 -0.06971 -0.01436 0.00534 1 2 6 -0.13040 -0.11018 0.01786 -0.01515 0.02717 2 2 6 -0.05132 0.05645 0.04729 -0.15374 0.05601 3 2 6 0.04269 -0.05133 -0.01916 0.15446 -0.05474 1 3 6 -0.09582 -0.00921 0.01592 -0.10597 0.04948 2 3 6 -0.07449 0.00730 0.01585 -0.08769 0.03628 3 3 6 -0.07753 0.01593 0.01392 -0.06197 0.01921 1 4 6 0.03960 0.01794 -0.00472 0.02384 -0.01209 2 4 6 0.00155 -0.00490 -0.01753 -0.00179 -0.00071 3 4 6 -0.04522 -0.00779 0.00005 -0.06057 0.02530 1 5 6 0.11027 0.06810 0.02286 0.10221 -0.05603 2 5 6 0.01390 -0.03112 -0.14855 -0.03143 -0.00229 3 5 6 -0.01300 -0.02674 0.07573 0.05298 -0.00611 1 6 1 -0.07141 0.03460 0.00397 -0.15387 0.06240 2 6 1 -0.04475 -0.02805 0.00025 0.00031 0.00561 3 6 1 -0.18714 0.01382 0.06596 -0.17138 0.06496 1 7 1 0.07037 -0.06571 0.02128 0.13061 -0.02852 2 7 1 -0.02498 -0.01923 0.07690 0.01599 0.00938 3 7 1 -0.04779 -0.02403 0.02042 -0.04203 0.02494 1 8 1 0.10784 0.02986 -0.31589 -0.05165 -0.03207 2 8 1 0.05657 0.10805 0.75740 0.41810 -0.09307 3 8 1 -0.00862 -0.07423 -0.47751 -0.18746 0.02373 1 9 1 -0.06306 -0.07997 0.02153 -0.00184 0.02023 2 9 1 0.02274 0.04239 0.03372 -0.05529 0.02059 3 9 1 0.12692 -0.11635 -0.04851 0.35179 -0.12161 1 10 8 0.02671 -0.03406 -0.01527 0.02002 0.00211 2 10 8 0.09085 0.00985 -0.02130 0.08355 -0.03568 3 10 8 0.09518 0.04958 -0.02778 0.03987 -0.02899 1 11 8 -0.02918 -0.01769 0.00213 -0.00244 0.00196 2 11 8 -0.07574 -0.04810 -0.00003 -0.00835 0.00888 3 11 8 0.09235 0.06390 -0.00428 0.02485 -0.01977 1 12 8 -0.00211 0.01409 0.00360 -0.02360 0.00708 2 12 8 0.01824 -0.03362 -0.01321 0.07768 -0.02714 3 12 8 -0.01205 0.02785 0.01150 -0.06816 0.02457 1 13 1 0.10959 0.02343 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1 67 1 -0.00251 0.00147 -0.00046 0.00257 0.00582 2 67 1 0.09342 -0.03796 0.01399 -0.06911 -0.09606 3 67 1 0.03202 -0.01473 0.00485 -0.02386 -0.03137 1 68 1 -0.01433 0.00471 -0.00196 0.00970 0.01314 2 68 1 -0.03969 0.00514 -0.00526 0.02683 0.02545 3 68 1 0.01350 -0.00726 0.00204 -0.01027 -0.01708 1 69 1 -0.01186 0.00430 -0.00169 0.00813 0.00946 2 69 1 0.01075 -0.00494 0.00195 -0.01013 -0.02004 3 69 1 0.01420 -0.01192 0.00247 -0.01279 -0.02756 86 87 88 89 90 A A A A A Frequencies --- 901.9268 923.7655 926.0772 934.6236 949.4921 Reduced masses --- 3.6340 3.5843 3.1928 3.3979 4.2404 Force constants --- 1.7417 1.8021 1.6133 1.7488 2.2524 IR Intensities --- 48.6354 59.9712 55.0046 14.2297 57.5302 Coord Atom Element: 1 1 6 -0.01033 -0.00905 -0.02618 -0.01383 0.01830 2 1 6 -0.02110 -0.01103 0.03649 -0.04751 -0.00288 3 1 6 -0.01062 -0.00691 0.03576 -0.03599 -0.01204 1 2 6 -0.02394 -0.01452 0.08587 -0.06417 -0.02285 2 2 6 0.04974 0.03323 0.12709 0.03935 -0.19206 3 2 6 -0.06946 -0.03577 0.00132 -0.10309 0.08912 1 3 6 0.03389 -0.02112 -0.19002 0.00720 0.00577 2 3 6 0.03324 0.00637 -0.03881 0.03310 -0.04271 3 3 6 0.00803 0.00617 0.05794 -0.01510 0.00763 1 4 6 -0.00260 0.00278 0.02062 -0.00304 -0.02470 2 4 6 -0.00208 -0.00365 -0.02410 -0.00016 0.01173 3 4 6 0.03032 -0.00034 -0.15238 0.06734 0.01751 1 5 6 -0.02165 0.03579 0.19739 0.03133 0.04098 2 5 6 -0.01124 0.00832 0.10427 -0.01640 -0.01666 3 5 6 -0.02194 -0.01084 0.06023 -0.05787 -0.01894 1 6 1 0.07956 -0.02048 -0.43685 0.10760 0.04493 2 6 1 -0.00608 -0.01211 -0.02597 -0.02281 0.01914 3 6 1 0.01699 0.04023 0.41060 -0.06332 -0.17948 1 7 1 -0.04536 -0.04146 -0.05483 -0.09630 -0.06617 2 7 1 0.00108 -0.01856 -0.10114 -0.01187 -0.00022 3 7 1 0.02404 -0.00984 -0.17549 0.04994 0.01067 1 8 1 -0.01216 0.05000 0.28200 0.03603 0.00073 2 8 1 -0.05801 0.00296 0.19011 -0.06685 0.02905 3 8 1 -0.01705 0.02821 0.37117 -0.07953 -0.13252 1 9 1 0.00712 0.01376 0.07237 0.02913 -0.07827 2 9 1 0.02350 0.01447 0.04756 0.01880 -0.12349 3 9 1 -0.15604 -0.10315 -0.14367 -0.24167 0.28526 1 10 8 -0.00499 -0.02375 -0.09998 -0.03358 -0.01240 2 10 8 -0.00775 -0.00509 -0.10253 0.03046 0.08911 3 10 8 0.00614 0.01774 -0.01412 0.06207 0.04926 1 11 8 0.01614 0.01610 0.00152 0.04725 0.02074 2 11 8 -0.01226 -0.01183 0.00082 -0.03719 0.08380 3 11 8 0.03274 0.02486 -0.01239 0.06918 -0.09021 1 12 8 0.01046 0.00790 0.02011 0.01448 -0.02543 2 12 8 -0.03436 -0.01758 -0.00937 -0.04687 0.06497 3 12 8 0.02920 0.01340 -0.00087 0.03864 -0.05478 1 13 1 -0.02337 0.01835 0.11798 0.00936 -0.00287 2 13 1 0.00637 -0.03026 -0.14292 -0.03372 0.04826 3 13 1 -0.01164 0.02330 0.13913 0.01281 -0.04471 1 14 8 0.00035 -0.00167 -0.01465 0.00229 0.00477 2 14 8 0.00711 0.00165 -0.02157 0.01285 -0.00415 3 14 8 -0.00273 -0.00080 0.00880 -0.00623 -0.00061 1 15 1 -0.00716 0.00213 0.06886 -0.02720 0.00195 2 15 1 0.02077 -0.00124 -0.12004 0.05121 -0.00899 3 15 1 -0.01079 -0.00051 0.04459 -0.02158 0.00639 1 16 6 -0.00296 0.00381 0.05098 -0.01000 -0.01541 2 16 6 0.00251 -0.00233 -0.01602 -0.00264 0.00185 3 16 6 -0.01303 -0.00491 0.03517 -0.03068 -0.00853 1 17 8 0.00628 0.00271 -0.01898 0.01618 0.00217 2 17 8 0.01061 0.00640 -0.02077 0.02840 0.00131 3 17 8 0.00703 0.00077 -0.02329 0.01101 0.00721 1 18 8 0.00656 0.00409 0.00218 0.01030 -0.00340 2 18 8 0.00521 0.00512 0.01512 0.00865 -0.00718 3 18 8 0.00099 -0.00081 -0.01743 0.00548 0.00264 1 19 6 -0.00518 -0.00320 0.00703 -0.01270 -0.00063 2 19 6 -0.00754 -0.00538 0.00847 -0.01968 0.00084 3 19 6 0.00862 0.00538 -0.01326 0.02189 0.00026 1 20 1 -0.00261 -0.00132 -0.00274 -0.00343 0.00461 2 20 1 -0.00163 -0.00194 -0.00777 -0.00267 0.00412 3 20 1 -0.00380 -0.00132 0.02252 -0.01317 -0.00670 1 21 1 -0.00600 -0.00345 0.00974 -0.01445 -0.00151 2 21 1 -0.01185 -0.00582 0.02401 -0.02767 -0.00547 3 21 1 0.00367 0.00145 0.00355 0.00169 -0.00294 1 22 1 -0.01301 -0.00466 0.02214 -0.02319 -0.00374 2 22 1 -0.01842 -0.00815 0.05137 -0.04636 -0.01230 3 22 1 0.01332 0.00613 -0.02586 0.02945 0.00399 1 23 6 -0.05042 -0.02797 -0.03952 -0.05797 -0.08308 2 23 6 -0.04415 0.04357 -0.00254 0.18735 -0.01950 3 23 6 0.16363 0.04766 0.05171 0.06339 0.13186 1 24 6 0.02280 0.00618 0.00117 -0.01560 -0.01970 2 24 6 0.08629 -0.00541 -0.00923 -0.09494 0.00835 3 24 6 -0.07105 -0.07515 0.01763 -0.00453 0.03446 1 25 6 0.09346 0.00483 -0.03060 -0.04125 -0.16038 2 25 6 0.08068 0.07846 0.02406 0.08405 0.11546 3 25 6 0.11805 0.03571 -0.01113 0.01699 -0.05820 1 26 6 0.00952 0.02072 0.00735 0.05383 0.06998 2 26 6 -0.01037 -0.01268 -0.00331 -0.01444 -0.02516 3 26 6 -0.15586 -0.01392 0.01033 0.03548 0.06330 1 27 6 0.07158 0.00031 0.03951 -0.08975 0.20975 2 27 6 0.11266 -0.00240 -0.01182 -0.02966 -0.10758 3 27 6 0.08467 -0.02701 -0.01877 -0.11655 0.01301 1 28 1 -0.17698 -0.01582 -0.07209 0.10263 -0.21386 2 28 1 -0.07642 0.08834 0.01523 0.33037 0.06485 3 28 1 0.08015 0.06904 0.03998 0.20040 0.09145 1 29 1 0.24826 -0.01543 -0.06929 -0.14104 -0.29823 2 29 1 0.06162 0.06727 0.02648 0.08738 0.12262 3 29 1 0.39318 0.11971 -0.05080 -0.08092 -0.17339 1 30 1 0.09290 0.06439 -0.02081 0.11492 -0.05884 2 30 1 -0.19320 -0.08174 -0.00054 -0.10233 0.07456 3 30 1 -0.22027 -0.03872 0.01083 0.00241 0.10101 1 31 1 0.17130 -0.03985 0.04937 -0.31321 0.34615 2 31 1 0.39131 -0.06716 -0.03756 -0.42061 -0.14262 3 31 1 0.26526 -0.03404 -0.06388 -0.20918 -0.26684 1 32 1 0.02032 -0.06069 0.02941 -0.00044 0.08488 2 32 1 -0.01605 -0.06175 -0.00466 -0.18403 0.02413 3 32 1 -0.15647 -0.18075 0.04561 -0.05882 0.13147 1 33 8 -0.07949 0.01228 -0.00930 0.10740 -0.07321 2 33 8 -0.08341 -0.01951 0.00322 -0.05018 0.01337 3 33 8 -0.11154 -0.00302 -0.01563 0.04043 -0.06606 1 34 8 0.03024 -0.00434 0.01435 -0.01719 0.08340 2 34 8 -0.02773 -0.04894 0.00420 0.04070 -0.01571 3 34 8 0.00932 0.03084 0.00223 -0.00568 0.03510 1 35 8 -0.04502 -0.02159 0.00557 0.00334 0.01834 2 35 8 -0.02299 -0.02079 0.00184 -0.00404 0.00707 3 35 8 0.02933 0.02950 -0.00668 -0.00988 -0.01409 1 36 1 -0.02842 -0.04508 -0.01232 -0.04250 -0.09331 2 36 1 0.01406 -0.04465 -0.03395 -0.08911 -0.18986 3 36 1 -0.02707 -0.01302 0.03695 0.08277 0.14838 1 37 8 -0.03300 -0.01244 -0.00202 -0.01718 -0.02103 2 37 8 -0.04778 -0.00662 0.00062 -0.00587 -0.01644 3 37 8 -0.00697 -0.00250 0.00067 -0.00262 -0.00689 1 38 1 0.05305 0.00092 -0.00371 -0.03797 -0.04183 2 38 1 0.12319 0.01446 -0.06299 0.00451 -0.04192 3 38 1 0.04905 0.00648 -0.00520 -0.01032 -0.01744 1 39 6 0.01425 0.01384 0.01071 0.03689 0.01754 2 39 6 0.10199 0.03943 0.02995 0.08222 0.06115 3 39 6 -0.11361 -0.03245 -0.03180 -0.04194 -0.07766 1 40 8 0.01332 0.01290 0.00816 0.03930 0.02361 2 40 8 -0.04121 -0.02134 -0.01015 -0.05621 -0.01650 3 40 8 -0.00212 -0.00838 -0.00010 -0.02780 0.00327 1 41 8 0.01795 0.01722 0.01632 0.03869 0.03827 2 41 8 -0.03496 -0.01589 -0.01262 -0.03495 -0.02914 3 41 8 0.01710 0.00071 0.00217 -0.00767 0.00486 1 42 6 -0.03534 -0.02950 -0.01794 -0.08021 -0.04053 2 42 6 0.00063 -0.00132 0.00051 -0.00354 0.00332 3 42 6 0.00483 0.00403 0.00240 0.00263 0.00807 1 43 1 -0.00860 -0.01137 -0.01218 0.00436 -0.03535 2 43 1 0.00862 0.00335 -0.00019 0.00985 -0.00280 3 43 1 0.00864 0.00593 0.00388 0.01698 0.01026 1 44 1 -0.05597 -0.04508 -0.01628 -0.12492 -0.02072 2 44 1 0.00571 0.00549 -0.00047 0.00954 -0.00219 3 44 1 0.01963 -0.00144 0.00546 0.02720 0.00419 1 45 1 -0.03209 -0.01518 -0.01788 -0.06628 -0.03201 2 45 1 0.01160 0.00826 0.00087 0.01921 0.00093 3 45 1 0.01539 0.00582 0.00290 0.01638 0.00173 1 46 6 -0.02093 0.01121 -0.01585 -0.00523 -0.08682 2 46 6 -0.02489 0.13821 -0.02503 -0.05407 -0.02273 3 46 6 0.01631 0.02883 -0.00704 -0.02262 0.01351 1 47 6 -0.00301 0.05607 -0.00380 -0.02084 0.01579 2 47 6 -0.01045 0.05144 -0.00909 -0.01508 -0.03424 3 47 6 0.01057 -0.11379 0.01341 0.03937 -0.00509 1 48 6 0.00900 0.00037 -0.00198 -0.00600 -0.02898 2 48 6 -0.01338 0.03240 -0.00360 -0.00726 0.00266 3 48 6 0.06077 -0.10517 0.01271 0.00966 0.01088 1 49 6 0.00143 0.03289 -0.00412 -0.01180 0.00435 2 49 6 0.03334 -0.09764 0.01300 0.01881 0.00297 3 49 6 -0.05448 0.13626 -0.01149 -0.01416 0.01519 1 50 6 -0.03574 -0.05655 0.01275 0.05229 0.03008 2 50 6 0.01484 0.09416 -0.00898 -0.02808 0.00137 3 50 6 0.04475 -0.15703 0.01711 0.03309 -0.02587 1 51 1 -0.05480 0.17315 -0.04135 -0.05295 -0.11428 2 51 1 0.00433 0.00516 -0.00412 -0.01517 0.00362 3 51 1 0.02692 0.14213 -0.02510 -0.07374 0.05091 1 52 1 0.07248 -0.18763 0.01148 0.02438 -0.08731 2 52 1 -0.04550 0.11532 -0.01037 -0.01974 0.02857 3 52 1 0.11338 -0.25871 0.02480 0.03563 -0.03321 1 53 1 0.04920 0.11562 -0.01762 -0.07212 0.00359 2 53 1 0.00234 -0.08998 0.01154 0.02881 -0.00315 3 53 1 -0.09127 0.12523 -0.00942 0.00796 0.01215 1 54 1 -0.08338 -0.23242 0.03340 0.17087 0.00647 2 54 1 0.01351 -0.02186 0.00509 0.02683 -0.01117 3 54 1 0.15641 -0.53308 0.06390 0.12431 -0.06720 1 55 1 -0.00032 0.04850 -0.00384 -0.02137 0.03031 2 55 1 -0.00872 0.07983 -0.01378 -0.02848 -0.04190 3 55 1 -0.00831 -0.21253 0.03055 0.09360 0.02383 1 56 8 0.03476 -0.05720 0.00722 0.00649 0.01042 2 56 8 0.01305 -0.11740 0.01732 0.04392 0.01077 3 56 8 -0.04440 0.17775 -0.02126 -0.04795 -0.00737 1 57 8 -0.01740 0.03095 -0.00485 -0.00462 -0.00462 2 57 8 -0.00144 0.01152 -0.00169 -0.00390 0.00159 3 57 8 -0.00585 0.00785 -0.00083 -0.00018 0.00351 1 58 1 -0.00162 -0.14764 0.02026 0.05956 0.01719 2 58 1 0.01383 -0.11398 0.01553 0.03749 0.00488 3 58 1 -0.00192 -0.01620 0.00231 0.00664 -0.00020 1 59 8 0.00108 -0.00663 0.00129 0.00247 0.00546 2 59 8 -0.00187 -0.02266 0.00406 0.01216 0.01436 3 59 8 -0.00721 0.01411 -0.00182 -0.00162 -0.00351 1 60 1 0.00457 -0.01029 0.00202 0.00313 0.00646 2 60 1 0.05642 -0.10454 0.01193 0.00871 -0.02130 3 60 1 -0.00892 0.01187 -0.00220 -0.00215 -0.00902 1 61 8 -0.00770 0.01207 -0.00070 0.00195 0.00197 2 61 8 -0.03092 0.05195 -0.00801 -0.00587 -0.00344 3 61 8 -0.00790 0.00760 -0.00214 -0.00266 -0.00529 1 62 1 0.02403 -0.10616 -0.00231 0.00132 -0.02897 2 62 1 0.02128 -0.02515 0.00579 0.00887 0.01785 3 62 1 0.04406 -0.11751 0.00463 0.00600 -0.01227 1 63 6 -0.00851 0.02213 0.00484 0.00571 0.03538 2 63 6 -0.00322 -0.01923 0.00315 0.01057 -0.00356 3 63 6 0.01349 -0.00537 0.00683 0.00196 0.05008 1 64 8 0.00806 -0.00713 0.00053 -0.00214 0.00462 2 64 8 -0.00137 -0.00428 0.00019 0.00270 -0.01110 3 64 8 -0.01737 0.01189 -0.00394 0.00100 -0.02788 1 65 8 0.00010 0.01142 -0.00322 -0.00748 -0.00593 2 65 8 0.00696 -0.03137 0.00397 0.00880 0.00099 3 65 8 -0.00018 -0.01583 0.00094 0.00573 -0.01278 1 66 6 -0.00058 0.00193 -0.00048 -0.00022 -0.00087 2 66 6 0.00817 0.01175 -0.00033 -0.00854 0.02169 3 66 6 -0.00066 -0.00122 -0.00044 0.00052 -0.00230 1 67 1 -0.00357 0.00769 -0.00101 -0.00161 -0.00122 2 67 1 0.03431 -0.01677 0.00732 -0.00588 0.06250 3 67 1 0.01144 -0.01161 0.00343 0.00054 0.02184 1 68 1 -0.00598 0.01041 -0.00194 -0.00292 -0.00764 2 68 1 -0.01412 0.03463 -0.00752 -0.00953 -0.01869 3 68 1 0.00629 -0.00713 0.00142 0.00076 0.00914 1 69 1 -0.00345 0.00543 -0.00153 -0.00057 -0.00716 2 69 1 0.00561 0.01769 -0.00189 -0.01020 0.01240 3 69 1 0.01168 -0.01763 0.00299 0.00288 0.01545 91 92 93 94 95 A A A A A Frequencies --- 953.1292 959.1454 999.0136 1020.3315 1038.9397 Reduced masses --- 3.5252 5.0027 3.5395 4.2711 3.9075 Force constants --- 1.8868 2.7116 2.0813 2.6198 2.4850 IR Intensities --- 44.5164 74.9962 14.6547 142.8075 465.2572 Coord Atom Element: 1 1 6 -0.00050 -0.03228 -0.07392 -0.00246 0.04118 2 1 6 0.00337 -0.08863 -0.11334 0.00096 0.01903 3 1 6 0.00354 -0.06602 -0.08138 0.00198 -0.00547 1 2 6 0.00546 -0.03257 0.08290 -0.01066 -0.01611 2 2 6 0.03368 -0.09057 0.14743 -0.00033 0.05637 3 2 6 -0.00861 -0.15010 0.11314 0.00458 0.03486 1 3 6 0.00315 -0.07359 -0.07804 0.00029 0.02688 2 3 6 0.00714 0.02248 -0.14785 -0.00014 -0.00848 3 3 6 -0.00437 0.00331 -0.08878 0.00527 -0.03289 1 4 6 0.00564 -0.05083 0.11453 0.00419 0.02032 2 4 6 -0.00139 -0.00025 0.00931 0.00191 -0.02742 3 4 6 -0.00392 0.10622 0.15102 -0.00739 0.01824 1 5 6 -0.01675 0.21531 -0.04183 -0.00737 -0.02266 2 5 6 0.00136 0.00238 0.00980 -0.00009 -0.01878 3 5 6 0.00571 -0.10828 -0.06968 0.00498 -0.02433 1 6 1 -0.00312 0.02809 -0.10218 -0.00390 0.06334 2 6 1 -0.00096 -0.02190 -0.16152 0.00208 -0.01317 3 6 1 0.02238 -0.07891 -0.01067 0.00748 -0.07816 1 7 1 0.02629 -0.34936 0.42588 0.00855 0.10565 2 7 1 0.00495 -0.08116 0.10718 0.00168 0.00080 3 7 1 0.00004 0.04783 0.20902 -0.00671 0.03282 1 8 1 -0.01131 0.21444 0.02468 -0.00567 -0.04262 2 8 1 -0.00923 0.00726 -0.15978 0.00923 -0.10758 3 8 1 0.01991 -0.14277 0.05888 0.01858 -0.15281 1 9 1 0.00940 0.14724 0.09033 -0.02010 -0.05164 2 9 1 0.02421 -0.09743 0.22062 -0.00033 0.05507 3 9 1 -0.03196 -0.33891 0.27795 0.01240 0.06902 1 10 8 0.00784 -0.14694 -0.01260 0.01022 -0.03375 2 10 8 -0.01754 0.11181 -0.06854 0.00013 -0.03333 3 10 8 -0.01369 0.17547 -0.00509 -0.00605 -0.00085 1 11 8 -0.01016 0.15369 -0.01040 -0.00124 -0.02729 2 11 8 -0.01694 0.04076 -0.01590 -0.00072 -0.05661 3 11 8 0.01986 -0.06102 -0.00630 0.00299 0.09901 1 12 8 0.00382 0.01230 -0.03205 -0.00008 -0.00460 2 12 8 -0.01005 -0.03575 0.08214 0.00096 0.00298 3 12 8 0.00870 0.02133 -0.03411 -0.00136 0.00439 1 13 1 -0.00409 0.06540 0.15811 -0.00217 -0.00455 2 13 1 -0.00307 -0.07772 -0.15338 0.00237 0.00466 3 13 1 0.00422 0.02776 0.19701 -0.00099 0.00062 1 14 8 -0.00059 0.00744 -0.00532 -0.00034 -0.00535 2 14 8 0.00049 0.00873 0.03851 -0.00131 0.02250 3 14 8 0.00032 -0.01001 -0.00598 0.00110 -0.00696 1 15 1 -0.00247 -0.02050 -0.20554 0.00263 -0.01745 2 15 1 0.00330 0.03676 0.34743 -0.00202 0.03816 3 15 1 -0.00109 -0.01521 -0.16127 -0.00074 -0.01142 1 16 6 0.00249 -0.01551 -0.01331 -0.00046 0.01760 2 16 6 0.00074 -0.02264 -0.06053 -0.00043 0.03690 3 16 6 0.00353 -0.07041 -0.12156 -0.00049 0.06141 1 17 8 -0.00143 0.03275 0.06454 0.00042 -0.03458 2 17 8 -0.00231 0.05957 0.11287 0.00045 -0.05492 3 17 8 -0.00133 0.01550 -0.00559 -0.00068 0.02213 1 18 8 -0.00027 0.01841 0.01985 -0.00016 -0.00065 2 18 8 0.00018 0.01930 0.03244 -0.00009 -0.00671 3 18 8 -0.00063 0.01053 0.03400 0.00029 -0.02135 1 19 6 0.00118 -0.02910 -0.05206 -0.00036 0.02876 2 19 6 0.00147 -0.04170 -0.07948 -0.00036 0.04298 3 19 6 -0.00175 0.04576 0.08461 0.00055 -0.04169 1 20 1 -0.00054 -0.00401 -0.00369 -0.00015 0.00879 2 20 1 -0.00029 -0.00620 -0.02027 -0.00007 0.01870 3 20 1 0.00180 -0.02636 -0.03358 0.00005 0.00537 1 21 1 0.00145 -0.03290 -0.05734 -0.00057 0.03044 2 21 1 0.00317 -0.06344 -0.09406 -0.00152 0.05131 3 21 1 0.00004 0.00789 0.02771 0.00066 -0.01839 1 22 1 0.00181 -0.04837 -0.07654 0.00150 0.02299 2 22 1 0.00505 -0.09845 -0.16899 -0.00007 0.06517 3 22 1 -0.00255 0.06081 0.10268 -0.00033 -0.03970 1 23 6 0.01959 -0.05073 0.00202 0.01187 -0.03812 2 23 6 0.00409 -0.15916 -0.01692 0.02364 -0.06809 3 23 6 -0.02324 -0.00900 0.01468 0.03201 0.02624 1 24 6 -0.00449 0.03520 -0.00378 0.08325 0.19446 2 24 6 -0.00867 0.00930 0.01115 0.05741 -0.17743 3 24 6 0.00016 0.00194 0.00307 0.04527 0.00562 1 25 6 0.02338 0.04398 -0.01454 -0.04892 -0.05196 2 25 6 -0.02102 -0.11858 -0.00079 -0.03135 0.05906 3 25 6 0.01595 -0.01723 -0.00780 -0.01106 0.04173 1 26 6 -0.00820 -0.05129 -0.00331 -0.01347 0.06666 2 26 6 0.00231 0.04726 -0.01315 0.01162 0.00540 3 26 6 -0.01079 0.07310 0.00594 0.00637 0.01682 1 27 6 -0.03662 -0.03508 0.01689 -0.00152 0.08393 2 27 6 0.02105 0.06891 0.00487 -0.03635 0.09050 3 27 6 -0.00429 -0.00209 -0.01354 -0.02761 -0.10479 1 28 1 0.04089 -0.11568 -0.00271 0.09479 -0.19039 2 28 1 -0.00532 -0.28105 -0.01227 0.07038 0.04656 3 28 1 -0.01553 -0.08749 0.01241 0.09191 -0.01869 1 29 1 0.05180 0.02959 -0.01467 -0.10720 -0.37324 2 29 1 -0.02111 -0.11378 0.00035 -0.02455 0.06951 3 29 1 0.02919 -0.07738 -0.01403 -0.08519 -0.28365 1 30 1 0.01826 -0.02561 -0.00789 -0.03626 0.27376 2 30 1 -0.01863 0.03973 -0.01226 0.05535 -0.30607 3 30 1 -0.01867 0.07256 0.00576 0.02167 -0.09581 1 31 1 -0.06303 0.05417 0.03387 -0.03466 0.15971 2 31 1 0.02302 0.27547 0.01582 -0.12761 0.25985 3 31 1 0.04450 0.08628 -0.02572 -0.08181 -0.01590 1 32 1 -0.03539 -0.02681 0.00720 0.31056 0.08653 2 32 1 -0.00597 0.10707 0.02569 0.01526 -0.06849 3 32 1 -0.02052 0.02560 0.02362 0.20103 0.00037 1 33 8 0.01078 -0.00814 -0.01083 0.00389 -0.05243 2 33 8 -0.00094 0.06785 0.00380 -0.05191 0.12744 3 33 8 0.01084 0.02225 -0.00895 -0.02048 -0.00448 1 34 8 -0.03537 -0.04824 0.00904 0.03589 -0.13015 2 34 8 0.00168 -0.00099 -0.00336 0.13864 0.01024 3 34 8 0.01303 -0.01681 0.00267 -0.04180 -0.02278 1 35 8 0.00094 0.01438 0.00413 0.02341 0.00940 2 35 8 0.00091 0.01331 0.00278 0.01786 0.00518 3 35 8 -0.00375 -0.00623 -0.00299 -0.02188 -0.01845 1 36 1 0.02977 0.07855 -0.00369 0.03394 0.00835 2 36 1 0.04593 0.11715 -0.01161 0.01751 -0.02304 3 36 1 -0.00120 -0.05660 0.00893 0.04240 0.13689 1 37 8 0.00300 0.01583 0.00570 0.00507 -0.03130 2 37 8 0.00278 -0.00368 0.01038 0.00168 -0.03266 3 37 8 0.00105 -0.00228 -0.00185 0.00229 -0.01031 1 38 1 0.01047 -0.07138 0.04326 -0.00354 0.00294 2 38 1 0.00946 -0.07526 -0.05785 -0.00197 -0.02200 3 38 1 0.00472 -0.04865 0.01195 -0.00164 0.00839 1 39 6 -0.00251 -0.01800 -0.00063 0.00657 -0.00710 2 39 6 -0.01302 -0.06092 0.00196 0.04677 -0.05256 3 39 6 0.01327 -0.00923 -0.00754 -0.00447 -0.04855 1 40 8 -0.00753 -0.03272 -0.00383 0.02549 -0.04733 2 40 8 0.00283 0.04649 0.00100 -0.01772 0.02538 3 40 8 -0.00089 0.03005 0.00249 -0.00943 0.02357 1 41 8 -0.00641 -0.00564 0.00023 -0.00120 0.02352 2 41 8 0.00628 0.01594 -0.00081 -0.01078 0.00719 3 41 8 -0.00053 0.00783 0.00221 -0.00015 0.00757 1 42 6 0.00977 0.05862 0.00452 -0.03370 0.05306 2 42 6 0.00090 0.00523 0.00005 -0.00108 0.00380 3 42 6 0.00004 0.00072 -0.00026 0.00154 -0.00065 1 43 1 0.00578 -0.02777 -0.00118 0.00797 -0.01941 2 43 1 -0.00686 -0.01908 -0.00099 0.00487 -0.02237 3 43 1 0.00196 -0.01057 -0.00101 0.00930 -0.00831 1 44 1 0.00136 0.11915 0.00635 -0.05363 0.10127 2 44 1 0.00501 -0.01275 -0.00068 0.00460 -0.01001 3 44 1 -0.00860 -0.02448 -0.00115 0.01182 -0.02485 1 45 1 0.00992 0.04237 0.00191 -0.02199 0.03050 2 45 1 -0.00327 -0.02549 -0.00140 0.01159 -0.02839 3 45 1 -0.00530 -0.02023 -0.00007 0.00672 -0.02040 1 46 6 -0.10986 0.03200 -0.00475 0.07318 0.09053 2 46 6 0.02188 0.02617 0.00053 0.21388 -0.03541 3 46 6 0.19185 0.02853 -0.00216 0.10035 0.04010 1 47 6 0.02621 -0.00269 0.00248 -0.04585 0.02937 2 47 6 -0.14245 -0.00243 -0.00008 -0.01749 0.03326 3 47 6 0.00910 0.00032 -0.00224 -0.01760 0.02938 1 48 6 -0.13469 -0.00148 -0.00004 0.04867 0.05687 2 48 6 0.01919 0.00211 0.00034 0.00953 -0.00188 3 48 6 0.04601 0.00468 0.00136 0.03978 -0.00295 1 49 6 -0.00012 -0.00120 0.00110 -0.01912 -0.06508 2 49 6 -0.02166 -0.00169 0.00175 0.00655 0.00381 3 49 6 -0.04227 -0.01976 0.00106 -0.10668 -0.00787 1 50 6 0.09164 -0.01523 -0.00046 -0.23683 -0.01253 2 50 6 -0.07402 -0.01569 0.00123 -0.23104 -0.00954 3 50 6 -0.14430 -0.00738 0.00116 0.06566 -0.05216 1 51 1 -0.17448 0.03869 -0.00504 0.04499 0.09153 2 51 1 0.10269 0.02232 0.00061 0.21398 -0.03006 3 51 1 0.48969 0.05676 -0.00321 -0.01094 0.07874 1 52 1 -0.28002 0.01369 -0.00316 0.29149 0.09128 2 52 1 0.09398 -0.00343 0.00103 -0.04876 -0.03399 3 52 1 -0.06917 0.01513 -0.00072 0.19431 0.03168 1 53 1 0.04103 0.01024 0.00315 -0.11832 -0.12395 2 53 1 -0.01969 0.00124 0.00048 0.08874 -0.00167 3 53 1 -0.05364 -0.02129 -0.00017 -0.01866 -0.00487 1 54 1 0.10240 -0.03980 -0.00686 -0.35905 -0.07081 2 54 1 -0.11008 -0.03058 -0.00064 -0.30210 -0.03925 3 54 1 -0.42164 -0.03819 0.00244 -0.13869 -0.05424 1 55 1 0.09820 0.00215 0.00225 0.02396 -0.02873 2 55 1 -0.17355 -0.00046 0.00049 0.02474 0.02169 3 55 1 0.12990 -0.00880 -0.00475 -0.21098 0.07464 1 56 8 0.03590 0.00193 -0.00041 0.03853 -0.01193 2 56 8 0.03383 -0.00788 -0.00099 -0.10433 0.02172 3 56 8 -0.07329 -0.00449 0.00200 -0.01123 -0.01440 1 57 8 -0.00446 0.00141 -0.00038 0.02167 -0.02927 2 57 8 0.00662 0.00075 0.00010 0.01723 -0.01703 3 57 8 0.01948 0.00070 -0.00021 0.00682 -0.01575 1 58 1 0.11493 0.00102 -0.00329 -0.03662 0.02412 2 58 1 0.05045 0.00095 -0.00164 -0.02917 0.04137 3 58 1 0.01448 0.00101 -0.00047 -0.00387 0.00225 1 59 8 0.02555 0.00022 -0.00016 -0.00857 -0.00235 2 59 8 0.06069 -0.00159 -0.00076 -0.03567 -0.01854 3 59 8 -0.01729 -0.00119 -0.00013 -0.00977 0.00428 1 60 1 0.01497 -0.00154 -0.00010 -0.00345 0.00043 2 60 1 -0.12576 -0.00082 0.00177 0.06134 0.10767 3 60 1 -0.01541 0.00198 -0.00012 -0.01076 0.00905 1 61 8 0.01009 -0.00073 -0.00059 0.01022 0.01284 2 61 8 0.04673 0.00734 -0.00208 0.02764 0.02559 3 61 8 0.02132 0.00657 -0.00108 0.02878 0.02006 1 62 1 0.03585 0.01888 -0.00070 -0.00910 -0.10106 2 62 1 0.05639 0.00079 0.00120 0.10075 -0.05623 3 62 1 0.04412 0.01438 0.00091 0.05186 -0.11412 1 63 6 0.02414 -0.01959 0.00159 -0.09189 -0.02537 2 63 6 -0.04217 -0.00599 0.00007 -0.03650 0.00215 3 63 6 0.16328 -0.00174 0.00057 -0.00632 -0.00520 1 64 8 0.03922 0.00484 -0.00025 0.02067 0.00533 2 64 8 -0.05866 -0.00561 -0.00005 -0.04632 -0.00750 3 64 8 -0.11279 -0.00358 0.00002 -0.01020 -0.00035 1 65 8 0.00680 0.00593 -0.00015 0.03253 0.00215 2 65 8 0.00213 -0.00118 -0.00022 -0.00871 0.00628 3 65 8 -0.04727 -0.00194 -0.00026 -0.01850 0.00463 1 66 6 -0.00047 0.00017 -0.00012 -0.00520 -0.00017 2 66 6 0.11127 0.00956 -0.00001 0.05818 0.00929 3 66 6 -0.00146 0.00121 -0.00015 0.00996 0.00001 1 67 1 -0.00724 -0.00038 0.00021 0.00214 0.00031 2 67 1 0.25935 0.00982 0.00022 0.02771 0.00368 3 67 1 0.08084 0.00104 0.00039 0.00101 -0.00292 1 68 1 -0.03119 -0.00017 0.00034 0.01266 -0.00057 2 68 1 -0.04357 0.00354 -0.00014 0.03089 -0.01364 3 68 1 0.04294 0.00251 -0.00023 0.01001 0.00437 1 69 1 -0.02608 -0.00079 -0.00024 -0.00343 -0.00256 2 69 1 0.07087 0.00691 -0.00017 0.05630 0.00120 3 69 1 0.07153 0.00258 -0.00012 -0.00319 0.00054 96 97 98 99 100 A A A A A Frequencies --- 1044.1075 1046.3122 1065.8185 1072.6694 1075.0278 Reduced masses --- 4.6852 4.4447 5.1265 4.5069 4.6458 Force constants --- 3.0093 2.8669 3.4312 3.0553 3.1634 IR Intensities --- 50.1610 147.0169 91.3544 177.2920 51.1623 Coord Atom Element: 1 1 6 0.07751 -0.06639 -0.00172 -0.00312 0.01147 2 1 6 0.03053 -0.02254 0.00124 -0.00184 0.01404 3 1 6 -0.01129 0.01158 0.00233 0.00157 -0.01727 1 2 6 0.05381 -0.11834 0.01416 -0.00142 0.05514 2 2 6 0.08217 -0.04853 -0.01302 -0.00166 0.08362 3 2 6 0.01701 -0.03819 -0.00756 -0.00253 0.04961 1 3 6 0.05950 -0.08034 -0.00059 0.00233 0.03425 2 3 6 -0.01550 0.10387 0.00465 -0.00764 -0.03123 3 3 6 -0.08218 0.06748 -0.00194 0.00690 -0.07782 1 4 6 -0.01990 0.06344 -0.01960 0.00772 -0.18688 2 4 6 -0.05510 0.06217 0.02421 -0.02606 0.37566 3 4 6 0.06913 -0.09440 -0.00699 0.00656 -0.07754 1 5 6 0.02953 -0.08797 0.00753 0.00132 0.04722 2 5 6 -0.02700 0.00822 0.00342 0.00451 -0.03310 3 5 6 -0.06568 0.07016 0.00796 -0.00054 0.01848 1 6 1 0.13740 -0.13496 0.01349 -0.01711 0.37157 2 6 1 -0.04276 0.12110 -0.00038 -0.00063 -0.17499 3 6 1 -0.14299 0.10488 -0.01267 0.02193 -0.27753 1 7 1 0.04959 0.07740 -0.04674 -0.00085 -0.26606 2 7 1 -0.02706 0.03338 0.02396 -0.02927 0.44144 3 7 1 0.07889 -0.09333 -0.00935 0.00376 -0.06027 1 8 1 -0.02206 -0.03733 0.00585 0.00770 -0.02941 2 8 1 -0.22138 0.21678 0.01870 0.00679 -0.06560 3 8 1 -0.38670 0.40602 0.01288 0.02173 -0.25695 1 9 1 0.03809 -0.03587 0.01546 -0.00222 0.07472 2 9 1 0.06104 -0.05750 -0.01869 0.00338 0.11204 3 9 1 -0.00328 -0.15084 -0.02260 0.00996 0.08958 1 10 8 -0.12952 0.17548 0.00478 0.00018 -0.05231 2 10 8 -0.04958 0.05267 0.00886 -0.00138 -0.04677 3 10 8 0.03946 -0.05590 0.00300 -0.00167 0.01370 1 11 8 -0.02903 0.01305 -0.00518 0.00599 -0.02940 2 11 8 -0.05225 -0.06978 0.01154 0.00817 -0.00713 3 11 8 0.10403 0.08191 -0.00839 -0.01918 0.01969 1 12 8 -0.01218 0.04144 0.00302 -0.00395 0.01317 2 12 8 0.00363 -0.07665 -0.00449 0.00781 -0.00520 3 12 8 0.01241 0.02786 0.00126 -0.00393 0.00682 1 13 1 0.01503 -0.06530 -0.00130 -0.00156 0.10617 2 13 1 -0.01407 0.02973 -0.00002 0.00366 -0.09865 3 13 1 0.00858 -0.04913 -0.00205 0.00251 0.06792 1 14 8 -0.00666 0.00921 0.00514 -0.00533 0.07205 2 14 8 0.03983 -0.04283 -0.01838 0.01671 -0.24832 3 14 8 -0.01661 0.02004 0.00487 -0.00588 0.08151 1 15 1 -0.00763 0.00034 0.01093 -0.00037 0.03407 2 15 1 0.04027 -0.02260 -0.03135 0.00785 -0.20982 3 15 1 -0.01263 0.00157 0.01185 0.00122 0.04605 1 16 6 0.03411 -0.03395 -0.00631 0.00113 -0.00723 2 16 6 0.06411 -0.05034 -0.01103 0.00050 -0.01553 3 16 6 0.11480 -0.09210 -0.01432 -0.00171 -0.01156 1 17 8 -0.06209 0.05547 0.01312 -0.00283 0.02751 2 17 8 -0.09808 0.08666 0.01918 -0.00361 0.03971 3 17 8 0.03729 -0.03873 -0.01384 0.00496 -0.03687 1 18 8 0.00045 -0.00335 -0.00256 0.00116 -0.00484 2 18 8 -0.00992 0.00447 -0.00051 0.00089 -0.00061 3 18 8 -0.04009 0.03765 0.00868 -0.00185 0.01701 1 19 6 0.05004 -0.04346 -0.01084 0.00246 -0.02185 2 19 6 0.07651 -0.06989 -0.01655 0.00382 -0.03885 3 19 6 -0.07266 0.06469 0.01364 -0.00275 0.02581 1 20 1 0.01801 -0.01561 -0.00322 -0.00136 -0.01063 2 20 1 0.03637 -0.03514 -0.00970 0.00195 -0.03073 3 20 1 0.00577 -0.00246 0.00228 -0.00057 0.01761 1 21 1 0.05214 -0.04399 -0.01031 0.00220 -0.01694 2 21 1 0.08664 -0.06444 -0.01416 0.00109 -0.01012 3 21 1 -0.03588 0.02328 0.00757 -0.00093 0.01613 1 22 1 0.05484 -0.03565 -0.00125 -0.00636 0.00202 2 22 1 0.11894 -0.09609 -0.01248 -0.00171 -0.00060 3 22 1 -0.07634 0.06063 0.00747 0.00242 0.00646 1 23 6 0.07579 0.02519 0.07262 -0.04858 0.00543 2 23 6 -0.06866 -0.07908 -0.00996 0.03502 0.01087 3 23 6 0.09764 0.08579 0.03950 -0.04435 0.00679 1 24 6 -0.10584 -0.02542 0.02458 -0.00591 0.00563 2 24 6 0.16120 0.05470 0.09906 -0.07462 -0.02252 3 24 6 -0.02003 -0.03085 0.00470 0.01738 0.00123 1 25 6 -0.08985 -0.11876 -0.02840 0.02619 0.00019 2 25 6 -0.10495 -0.06254 -0.07310 0.04726 0.01474 3 25 6 -0.02951 -0.00138 0.01520 -0.00892 0.00301 1 26 6 -0.04580 0.02188 -0.06479 0.06695 -0.00111 2 26 6 -0.06237 -0.04872 0.00144 0.01205 -0.01702 3 26 6 0.07718 0.08971 0.00246 -0.02333 -0.01109 1 27 6 -0.04849 -0.01581 -0.03685 0.00577 0.00387 2 27 6 0.05313 0.09446 -0.05622 0.02625 0.00757 3 27 6 -0.15206 -0.13851 -0.01950 0.05876 -0.00168 1 28 1 0.28246 0.13187 0.19466 -0.14208 -0.01440 2 28 1 -0.04293 -0.00901 -0.00453 0.01027 0.04707 3 28 1 0.20216 0.15511 0.09956 -0.09530 0.00958 1 29 1 -0.02945 -0.22349 0.05674 0.01576 0.00188 2 29 1 -0.09728 -0.04996 -0.07476 0.05252 0.01559 3 29 1 0.00906 -0.12961 0.10531 -0.07922 -0.01085 1 30 1 0.05543 0.25088 -0.10859 0.06504 0.01137 2 30 1 -0.16103 -0.28616 0.12119 -0.01043 -0.05252 3 30 1 0.03608 0.00250 0.04537 -0.02982 -0.02528 1 31 1 -0.05610 0.03975 -0.07144 -0.00586 -0.00089 2 31 1 0.07581 0.18981 -0.12406 0.01084 0.00992 3 31 1 -0.10142 -0.11306 -0.04456 0.05845 0.01242 1 32 1 -0.03431 -0.01081 0.07202 0.00739 0.00483 2 32 1 0.28189 0.19097 0.15365 -0.14859 -0.02246 3 32 1 0.13444 0.08547 0.09127 -0.02783 0.00057 1 33 8 -0.02824 -0.03418 -0.02506 0.03259 -0.00477 2 33 8 -0.02529 0.03261 -0.04235 0.00619 0.00981 3 33 8 -0.04171 -0.02404 -0.03337 0.02908 -0.00234 1 34 8 0.09133 0.03292 0.00666 -0.03794 -0.00484 2 34 8 -0.02916 -0.01996 -0.00830 0.04548 0.00388 3 34 8 0.02580 0.01605 0.01132 -0.01854 -0.00258 1 35 8 0.05375 0.05419 0.02860 -0.02626 -0.00236 2 35 8 0.04593 0.04699 0.02487 -0.01421 -0.00262 3 35 8 -0.04188 -0.04874 -0.02269 0.01344 0.00016 1 36 1 0.00723 -0.00446 0.06250 -0.06412 -0.00862 2 36 1 -0.03810 -0.06611 0.06660 -0.07689 -0.01463 3 36 1 -0.01789 0.05553 0.02165 0.01432 0.01196 1 37 8 0.06370 0.02360 0.03072 -0.03424 0.00424 2 37 8 0.07200 0.02648 0.02871 -0.03649 0.00922 3 37 8 0.00261 -0.00941 0.00624 -0.00320 -0.00057 1 38 1 -0.08317 -0.03761 -0.00384 0.02805 0.01341 2 38 1 -0.14860 -0.05689 -0.00576 0.06319 -0.02642 3 38 1 -0.08687 -0.04351 -0.01384 0.03477 0.00125 1 39 6 -0.00462 -0.01182 0.00232 0.00068 0.00254 2 39 6 0.02096 -0.03320 0.06913 -0.04679 -0.01368 3 39 6 -0.03646 -0.06934 0.02522 -0.00906 -0.01367 1 40 8 -0.01479 -0.05426 0.07740 -0.05540 -0.03242 2 40 8 -0.00413 0.01568 -0.01988 0.00977 0.00128 3 40 8 0.00605 0.02238 -0.01889 0.00987 0.00508 1 41 8 -0.00145 0.01726 -0.02838 0.01743 0.00912 2 41 8 0.00169 0.00844 -0.01442 0.01052 0.00404 3 41 8 0.01312 0.01617 -0.00323 0.00054 0.00278 1 42 6 0.01118 0.05489 -0.07355 0.05082 0.02760 2 42 6 -0.00357 0.00002 -0.00077 0.00053 -0.00224 3 42 6 -0.00276 -0.00380 0.00891 -0.00816 -0.00528 1 43 1 0.00889 0.00113 -0.01372 0.02370 0.01721 2 43 1 0.00392 -0.01425 0.02070 -0.01697 -0.00468 3 43 1 -0.00483 -0.01048 0.01396 -0.00719 -0.00564 1 44 1 0.00316 0.08324 -0.08977 0.04121 0.01171 2 44 1 -0.00182 -0.00832 0.00686 0.00146 0.00161 3 44 1 -0.00381 -0.02276 0.01370 -0.00230 -0.00209 1 45 1 0.01103 0.03950 -0.02719 0.01699 0.01096 2 45 1 0.00326 -0.01866 0.02554 -0.01813 -0.00586 3 45 1 0.00533 -0.01274 0.00949 -0.00778 0.00030 1 46 6 -0.07407 -0.03372 0.09924 -0.04480 -0.00634 2 46 6 0.03583 0.01439 -0.14008 0.11560 0.01640 3 46 6 -0.03809 -0.02053 0.07476 -0.02747 -0.00591 1 47 6 0.01867 0.01119 0.31658 0.21509 -0.00526 2 47 6 -0.02444 -0.00967 0.09985 -0.05555 -0.00891 3 47 6 -0.04549 -0.02166 0.00526 -0.15913 -0.00940 1 48 6 -0.03954 -0.01394 0.11048 -0.02361 -0.00198 2 48 6 0.01079 0.00470 -0.01690 0.07946 0.00818 3 48 6 0.02282 0.01182 0.05594 0.14393 0.00669 1 49 6 0.05794 0.02639 -0.18005 0.08487 0.01097 2 49 6 0.02925 0.02150 0.06433 0.17364 0.00885 3 49 6 0.00610 0.00789 -0.00486 -0.04049 -0.00182 1 50 6 0.02725 0.02243 -0.02713 0.10277 0.00758 2 50 6 0.00995 0.01077 -0.04459 -0.11278 -0.00554 3 50 6 0.04306 0.01724 -0.13693 0.07742 0.01074 1 51 1 -0.08624 -0.03837 0.08601 -0.17038 -0.01401 2 51 1 0.04257 0.01706 -0.09599 0.21865 0.02065 3 51 1 -0.07431 -0.03714 0.31206 -0.17744 -0.03025 1 52 1 -0.11360 -0.05430 -0.03973 -0.26819 -0.00196 2 52 1 0.04030 0.01680 -0.01230 0.14536 0.00873 3 52 1 -0.03282 -0.01622 -0.03442 -0.03134 0.00611 1 53 1 0.12560 0.04901 -0.14233 0.18727 0.00394 2 53 1 0.02141 0.01463 0.02334 0.18747 0.01225 3 53 1 -0.00929 0.00073 -0.05439 -0.04026 0.00326 1 54 1 0.01967 0.00150 -0.06946 0.15179 0.00787 2 54 1 0.01660 0.00724 -0.05621 -0.07892 -0.00516 3 54 1 0.07556 0.03807 -0.09263 0.20597 0.01517 1 55 1 0.04140 0.01810 0.13427 0.14930 -0.00198 2 55 1 -0.01280 -0.00439 0.03179 -0.03522 -0.00231 3 55 1 -0.09044 -0.04195 0.28435 -0.23479 -0.03682 1 56 8 -0.01257 -0.00768 -0.12003 -0.13869 -0.00120 2 56 8 -0.01452 -0.00562 0.09707 0.01326 -0.00556 3 56 8 0.03060 0.01565 0.03171 0.10274 0.00431 1 57 8 0.01401 0.00529 -0.15160 -0.01818 0.00704 2 57 8 0.01167 0.00516 -0.06857 0.01368 0.00461 3 57 8 0.00666 0.00202 -0.08091 -0.01635 0.00339 1 58 1 -0.05395 -0.02872 -0.14129 -0.22267 -0.00190 2 58 1 -0.04232 -0.02092 0.01307 -0.10681 -0.00382 3 58 1 -0.00556 -0.00365 -0.04352 -0.03114 0.00128 1 59 8 -0.00131 -0.00142 0.00186 -0.01808 -0.00212 2 59 8 -0.00064 -0.00238 -0.05465 -0.08548 -0.00563 3 59 8 -0.00487 -0.00199 0.01391 -0.01799 -0.00215 1 60 1 -0.00404 -0.00194 0.01223 -0.01904 -0.00205 2 60 1 -0.03984 -0.00613 0.42524 0.19555 -0.00355 3 60 1 -0.00418 -0.00211 0.02023 -0.00481 -0.00195 1 61 8 -0.01780 -0.00986 0.01209 -0.05162 -0.00350 2 61 8 -0.04212 -0.02378 0.00793 -0.12585 -0.00778 3 61 8 -0.02305 -0.01312 0.01404 -0.04535 -0.00272 1 62 1 0.05745 0.01696 -0.03740 0.08675 -0.00117 2 62 1 0.05635 0.02278 -0.06143 0.17327 0.00940 3 62 1 0.09075 0.03433 -0.06133 0.22477 0.00849 1 63 6 0.02280 0.01194 0.01687 0.01370 -0.00160 2 63 6 -0.00332 -0.00039 0.01016 -0.01000 -0.00217 3 63 6 0.00333 0.00199 -0.00494 0.00680 0.00215 1 64 8 -0.00525 -0.00307 0.00182 -0.00474 -0.00003 2 64 8 0.01085 0.00487 0.00753 -0.01557 -0.00189 3 64 8 0.00272 0.00177 -0.00450 0.00541 0.00029 1 65 8 -0.00093 -0.00115 -0.00665 0.00786 0.00115 2 65 8 -0.00915 -0.00441 0.01202 -0.02114 -0.00182 3 65 8 -0.00383 -0.00182 0.00813 -0.01611 -0.00151 1 66 6 -0.00004 0.00019 0.00383 -0.00232 -0.00055 2 66 6 -0.01054 -0.00502 -0.00760 0.01554 0.00217 3 66 6 -0.00182 -0.00091 -0.00604 0.00435 0.00050 1 67 1 -0.00014 -0.00040 0.00028 0.00392 0.00028 2 67 1 -0.00600 -0.00362 0.02071 -0.01815 -0.00105 3 67 1 0.00018 -0.00093 0.00878 -0.00794 -0.00081 1 68 1 0.00303 0.00082 -0.00423 0.01681 0.00157 2 68 1 0.00796 0.00257 -0.03379 0.03329 0.00351 3 68 1 -0.00570 -0.00221 0.00277 -0.00450 -0.00038 1 69 1 0.00361 0.00204 -0.00501 0.00565 0.00090 2 69 1 0.00238 0.00097 -0.02934 0.03262 0.00602 3 69 1 -0.00359 -0.00176 0.00359 -0.01550 -0.00119 101 102 103 104 105 A A A A A Frequencies --- 1081.3184 1087.0330 1096.0387 1096.8933 1100.7169 Reduced masses --- 6.1448 3.2082 3.1086 2.7153 4.6779 Force constants --- 4.2331 2.2336 2.2002 1.9249 3.3393 IR Intensities --- 6.5938 97.0259 97.8176 116.0692 14.4194 Coord Atom Element: 1 1 6 0.01018 -0.00262 0.00705 0.00304 0.00161 2 1 6 0.00552 -0.00171 -0.00762 -0.03618 -0.00095 3 1 6 0.00054 -0.00163 -0.01593 -0.05301 -0.00205 1 2 6 0.01862 -0.01321 -0.01406 -0.00521 0.00141 2 2 6 -0.01266 0.00342 -0.02411 -0.04097 -0.00592 3 2 6 -0.00107 0.00474 0.01131 0.01515 0.00162 1 3 6 -0.00905 -0.00034 -0.05066 -0.13772 -0.00924 2 3 6 0.01621 -0.00693 0.03289 0.08972 0.00624 3 3 6 -0.00650 0.00592 0.01317 0.02134 0.00060 1 4 6 -0.00494 0.00374 0.04486 0.11067 0.00614 2 4 6 0.02336 0.00799 0.04449 0.13643 0.00391 3 4 6 -0.00722 -0.00458 -0.01204 -0.01571 -0.00032 1 5 6 -0.00525 -0.00455 -0.02957 -0.05880 -0.00269 2 5 6 -0.00056 -0.00232 -0.02287 -0.07056 -0.00230 3 5 6 0.00486 0.00086 -0.01427 -0.05943 -0.00234 1 6 1 -0.01410 0.00693 -0.11505 -0.29970 -0.02580 2 6 1 0.01731 -0.01009 0.05253 0.11013 0.01301 3 6 1 -0.00122 0.00174 0.06827 0.22075 0.01109 1 7 1 0.02513 0.00206 0.20337 0.54495 0.03481 2 7 1 0.03776 0.01010 0.06151 0.16939 0.00607 3 7 1 0.00092 -0.00408 0.01500 0.05556 0.00426 1 8 1 -0.01023 -0.00394 -0.04162 -0.09999 -0.00437 2 8 1 -0.00250 0.00327 -0.04275 -0.15348 -0.00750 3 8 1 -0.01197 0.00799 -0.06442 -0.24775 -0.01138 1 9 1 -0.00039 -0.02073 -0.03349 0.02876 -0.00125 2 9 1 -0.03517 0.00824 -0.05128 -0.10902 -0.01037 3 9 1 -0.03136 0.02099 -0.03242 -0.16255 -0.00578 1 10 8 0.00485 0.00483 0.00387 -0.02611 -0.00102 2 10 8 0.00963 -0.00154 0.01267 0.01811 0.00234 3 10 8 0.00150 -0.00269 0.00127 0.01443 0.00086 1 11 8 -0.01966 0.00428 -0.00301 0.01708 -0.00068 2 11 8 -0.00245 -0.00032 0.00254 0.01184 0.00469 3 11 8 0.02159 0.00040 0.00699 -0.02604 -0.00438 1 12 8 0.00728 -0.00129 0.01410 0.03693 0.00267 2 12 8 -0.01336 0.00510 -0.02531 -0.07093 -0.00484 3 12 8 0.00563 -0.00312 0.00668 0.02286 0.00162 1 13 1 -0.01126 0.00552 -0.00385 0.02674 -0.00309 2 13 1 0.00722 -0.00371 -0.00748 -0.06016 0.00155 3 13 1 -0.01294 0.00662 -0.00859 0.00374 -0.00446 1 14 8 0.00504 0.00078 0.01019 0.03210 0.00132 2 14 8 -0.01634 -0.00398 -0.01872 -0.05705 -0.00125 3 14 8 0.00529 0.00215 0.01324 0.03949 0.00126 1 15 1 0.00087 -0.00432 -0.06445 -0.18885 -0.01027 2 15 1 -0.00883 0.00316 0.10240 0.30916 0.01669 3 15 1 -0.00106 -0.00158 -0.05552 -0.17243 -0.00828 1 16 6 -0.00744 0.00082 -0.00021 0.01018 -0.00033 2 16 6 -0.00985 0.00185 0.00959 0.04048 0.00057 3 16 6 -0.01171 0.00051 0.00341 0.02416 -0.00078 1 17 8 0.01365 -0.00209 -0.00924 -0.04882 -0.00077 2 17 8 0.01972 -0.00333 -0.01526 -0.07203 -0.00140 3 17 8 -0.01604 0.00383 0.01784 0.07738 0.00224 1 18 8 -0.00459 0.00091 0.00255 0.01665 0.00021 2 18 8 -0.00279 0.00052 -0.00025 0.00581 -0.00005 3 18 8 0.00972 -0.00145 -0.00543 -0.03073 -0.00038 1 19 6 -0.01067 0.00174 0.00821 0.04231 0.00071 2 19 6 -0.01803 0.00358 0.01697 0.07381 0.00192 3 19 6 0.01327 -0.00253 -0.00976 -0.04377 -0.00086 1 20 1 -0.00410 0.00076 0.00803 0.03090 0.00096 2 20 1 -0.01274 0.00284 0.01797 0.07228 0.00241 3 20 1 0.00532 -0.00146 -0.01387 -0.05481 -0.00215 1 21 1 -0.00914 0.00134 0.00564 0.03264 0.00026 2 21 1 -0.00812 -0.00082 -0.00186 0.02585 -0.00170 3 21 1 0.00633 0.00088 -0.00429 -0.04246 0.00013 1 22 1 -0.00087 -0.00246 -0.00539 -0.01902 -0.00160 2 22 1 -0.00820 0.00004 -0.00576 -0.01903 -0.00202 3 22 1 0.00612 0.00008 0.00043 0.00172 0.00082 1 23 6 0.03548 0.01202 0.09904 -0.04389 0.01862 2 23 6 -0.12331 0.00874 -0.02660 -0.00364 0.00231 3 23 6 -0.06748 0.03288 0.11081 -0.04664 0.01618 1 24 6 0.13800 0.06350 0.07071 -0.05116 0.02388 2 24 6 -0.05710 0.00194 -0.02682 0.01579 0.00082 3 24 6 -0.00266 0.01881 0.04636 -0.00091 0.00724 1 25 6 -0.05845 0.02633 0.15272 -0.00406 0.01494 2 25 6 -0.02644 -0.00615 -0.01101 0.02387 -0.00884 3 25 6 0.05958 0.00542 -0.00065 -0.03971 0.00626 1 26 6 -0.02648 -0.00720 -0.09373 0.04476 -0.01084 2 26 6 -0.02624 0.06025 0.15096 -0.02073 0.02262 3 26 6 0.00014 -0.00246 0.01076 0.00758 -0.00461 1 27 6 0.01559 0.01012 0.01069 0.00449 -0.00413 2 27 6 -0.00016 -0.03223 -0.10701 0.03442 -0.01969 3 27 6 -0.03029 -0.02697 -0.11526 0.03455 -0.00642 1 28 1 -0.03367 0.04854 0.22470 -0.08563 0.03651 2 28 1 -0.39017 0.11416 0.27537 -0.13762 0.04488 3 28 1 -0.21080 0.08911 0.27545 -0.11351 0.03995 1 29 1 -0.17128 -0.06203 0.10397 0.01475 0.02642 2 29 1 -0.02023 -0.00793 -0.01825 0.02499 -0.00849 3 29 1 -0.07025 -0.02742 0.01379 -0.03935 0.00866 1 30 1 0.13766 -0.05648 -0.32901 0.03026 -0.04053 2 30 1 -0.17326 0.13726 0.44618 -0.04057 0.07826 3 30 1 -0.05235 0.02738 0.11963 -0.00042 0.01644 1 31 1 0.11399 -0.01418 -0.02782 0.04468 -0.01841 2 31 1 0.20626 -0.09072 -0.19797 0.06164 -0.04804 3 31 1 0.05223 -0.05550 -0.15934 -0.00743 -0.01669 1 32 1 0.03604 0.08620 -0.06122 -0.01402 0.02057 2 32 1 0.05638 0.01928 0.09753 -0.04718 0.01821 3 32 1 0.00923 0.05074 0.03647 -0.02306 0.01951 1 33 8 -0.03638 -0.01498 -0.07369 0.03130 -0.01102 2 33 8 0.05850 -0.00215 0.04299 -0.01613 -0.00016 3 33 8 -0.00314 -0.01597 -0.06499 0.02350 -0.00937 1 34 8 -0.12732 -0.02219 -0.07310 0.04340 -0.02358 2 34 8 -0.01811 0.02604 -0.03190 0.01500 0.00110 3 34 8 -0.01100 -0.01132 -0.01862 0.00414 0.00179 1 35 8 0.03208 -0.00481 -0.03811 -0.01225 -0.00416 2 35 8 0.02915 -0.00579 -0.03509 -0.01024 0.00050 3 35 8 -0.03464 0.00583 0.03543 0.01494 0.00030 1 36 1 0.00715 0.01233 0.07241 -0.03193 0.00794 2 36 1 -0.02088 0.03943 0.16298 -0.03948 0.01184 3 36 1 0.03206 -0.06350 -0.11967 0.01367 0.00036 1 37 8 0.02316 -0.01973 -0.02142 -0.00856 -0.00406 2 37 8 0.02701 -0.02920 -0.03987 -0.00633 -0.00778 3 37 8 -0.00106 0.00253 0.01090 -0.00346 0.00174 1 38 1 0.00903 0.01431 -0.01104 -0.00990 0.00960 2 38 1 0.00115 0.01366 -0.03370 0.01149 0.01275 3 38 1 -0.01078 0.02305 0.01696 -0.00178 0.00991 1 39 6 -0.00148 0.00012 -0.01341 0.00385 -0.00018 2 39 6 0.16221 -0.00568 0.00694 0.00435 0.00296 3 39 6 0.17704 -0.03137 -0.06377 0.03140 -0.00936 1 40 8 0.34108 -0.03132 0.01135 0.01828 -0.00512 2 40 8 -0.02542 0.00078 0.00052 0.00035 -0.00020 3 40 8 -0.05937 0.00688 0.01050 -0.00642 -0.00138 1 41 8 -0.11966 0.01519 0.00638 -0.00864 0.00219 2 41 8 -0.04747 0.00200 -0.00409 -0.00115 0.00000 3 41 8 -0.03507 0.00574 0.01118 -0.00579 0.00212 1 42 6 -0.28605 0.02377 -0.00708 -0.01517 0.00299 2 42 6 0.02130 -0.00369 0.00374 0.00156 -0.00379 3 42 6 0.04535 -0.00436 0.00152 0.00388 0.00386 1 43 1 -0.15370 0.01553 0.00158 -0.02032 -0.01625 2 43 1 0.04598 -0.00003 -0.00753 0.00332 0.01039 3 43 1 0.05794 -0.00643 0.00499 0.00214 -0.00529 1 44 1 -0.16648 0.01046 0.04838 -0.01679 -0.01640 2 44 1 -0.01024 0.00019 -0.01230 0.00252 0.00639 3 44 1 0.05285 -0.00537 -0.01330 0.00371 -0.01504 1 45 1 -0.16570 0.02097 -0.00723 -0.00579 0.03541 2 45 1 0.06294 -0.00290 -0.00503 0.00242 0.00176 3 45 1 0.01942 -0.00131 -0.00652 -0.00049 -0.00756 1 46 6 -0.00886 0.05533 -0.00198 -0.00014 -0.07571 2 46 6 0.03103 -0.06733 0.01779 -0.00481 0.01279 3 46 6 -0.01819 0.09122 -0.05200 0.01444 0.12514 1 47 6 -0.04141 0.05393 -0.02709 0.02556 -0.08228 2 47 6 -0.04717 0.01202 -0.03000 0.01757 -0.09687 3 47 6 -0.05588 -0.04702 -0.02350 0.01265 0.00678 1 48 6 -0.06358 -0.16902 0.01570 -0.00281 0.09251 2 48 6 0.01599 -0.10176 0.04591 -0.01684 0.15899 3 48 6 0.01457 -0.01545 0.01506 -0.00417 0.02633 1 49 6 0.10832 0.11741 0.01136 -0.01458 0.00575 2 49 6 0.02507 -0.08646 0.01187 -0.00813 0.09724 3 49 6 -0.00689 -0.08054 0.00641 -0.00549 0.04729 1 50 6 0.06187 -0.10112 0.06296 -0.02512 0.01895 2 50 6 0.02341 -0.03161 0.03437 -0.01793 -0.02294 3 50 6 0.04587 0.06229 0.00864 -0.00257 -0.07572 1 51 1 -0.03277 0.01816 -0.00241 -0.00138 -0.09916 2 51 1 0.04683 -0.03310 0.01528 -0.00315 0.05980 3 51 1 -0.10080 0.07918 -0.10983 0.03056 0.45564 1 52 1 -0.16057 -0.33708 0.01848 0.00242 0.10139 2 52 1 0.05160 -0.00599 0.04677 -0.01775 0.13500 3 52 1 -0.05483 -0.15153 0.01426 -0.00075 0.03423 1 53 1 0.22421 0.54835 -0.01026 -0.01261 -0.24709 2 53 1 0.00911 -0.11535 -0.00440 0.00141 0.11588 3 53 1 -0.03929 -0.19254 -0.00490 0.00204 0.11376 1 54 1 0.03770 -0.13686 0.07187 -0.01026 -0.06965 2 54 1 0.02244 -0.04213 0.04836 -0.01548 -0.08277 3 54 1 0.13199 0.11466 0.09296 -0.03548 -0.25984 1 55 1 -0.03087 0.07015 -0.04701 0.03448 -0.15453 2 55 1 -0.03326 -0.04735 -0.00642 0.00748 -0.05457 3 55 1 -0.10085 0.23125 -0.12238 0.05391 -0.19599 1 56 8 -0.01826 -0.05382 -0.00712 0.00001 0.04439 2 56 8 0.00305 0.05527 -0.00095 -0.00093 0.00362 3 56 8 0.02120 0.01063 0.01528 -0.00418 -0.03765 1 57 8 0.04947 0.00741 0.02294 -0.01715 0.02626 2 57 8 0.02771 0.00054 0.01434 -0.00968 0.01747 3 57 8 0.02364 -0.00122 0.01269 -0.00909 0.03182 1 58 1 -0.02108 -0.16198 0.04258 -0.02346 0.30742 2 58 1 -0.03602 -0.10428 0.01800 -0.00775 0.16811 3 58 1 0.00858 -0.01508 0.01077 -0.00720 0.04456 1 59 8 -0.00138 0.03653 -0.01032 0.00400 -0.03889 2 59 8 0.01142 0.11766 -0.03144 0.00919 -0.11250 3 59 8 -0.00707 0.00988 -0.00708 0.00322 -0.02480 1 60 1 -0.01043 0.00505 -0.00689 0.00319 -0.02066 2 60 1 -0.11190 -0.23587 0.00613 0.00794 0.07599 3 60 1 0.00065 0.03715 -0.00933 0.00371 -0.04297 1 61 8 -0.02308 0.00933 -0.01143 0.00688 -0.03179 2 61 8 -0.03839 0.03047 -0.01251 0.00817 -0.05399 3 61 8 -0.01680 0.00955 -0.00196 0.00242 -0.01636 1 62 1 0.02354 0.07067 0.00034 0.00529 -0.01335 2 62 1 0.04560 0.13408 -0.05759 0.02170 -0.03363 3 62 1 0.06024 0.11017 -0.02281 0.01133 0.00532 1 63 6 0.00050 0.01036 -0.01334 0.00343 0.07775 2 63 6 0.00148 0.00652 0.00011 -0.00036 -0.01147 3 63 6 -0.01167 -0.09479 0.03553 -0.00753 -0.09320 1 64 8 -0.00313 -0.00496 0.00174 -0.00018 -0.01237 2 64 8 0.01021 0.12648 -0.06501 0.01296 0.29509 3 64 8 0.00732 0.02138 -0.00521 0.00045 0.01781 1 65 8 0.00167 -0.00030 0.00116 -0.00026 -0.00797 2 65 8 -0.01154 -0.03255 0.01504 -0.00251 -0.08243 3 65 8 -0.00035 0.02647 -0.01040 0.00198 0.03351 1 66 6 0.00026 0.00903 -0.00461 0.00098 0.02182 2 66 6 -0.00813 -0.10687 0.05407 -0.01102 -0.23712 3 66 6 -0.00052 -0.02239 0.01213 -0.00223 -0.06142 1 67 1 -0.00090 -0.01137 0.00638 -0.00132 -0.03340 2 67 1 -0.02108 -0.04225 0.00123 0.00043 0.04773 3 67 1 -0.01010 -0.01049 -0.00515 0.00174 0.03445 1 68 1 0.00243 -0.00175 0.00236 -0.00027 -0.02086 2 68 1 0.00266 -0.07339 0.03983 -0.00707 -0.18965 3 68 1 -0.00355 -0.02460 0.01195 -0.00243 -0.05209 1 69 1 0.00399 0.01234 -0.00464 0.00098 0.02688 2 69 1 0.00178 -0.08393 0.04436 -0.00969 -0.15846 3 69 1 -0.00533 -0.01668 0.00407 -0.00141 0.00443 106 107 108 109 110 A A A A A Frequencies --- 1109.2544 1110.5275 1115.2895 1118.0354 1119.7478 Reduced masses --- 4.6891 3.7089 3.7485 3.5624 4.2239 Force constants --- 3.3994 2.6950 2.7472 2.6236 3.1204 IR Intensities --- 49.3673 12.5111 26.0155 210.0561 58.9848 Coord Atom Element: 1 1 6 -0.08386 0.03226 0.09301 0.03407 0.01296 2 1 6 -0.06406 0.02233 0.05965 0.02619 0.00521 3 1 6 -0.03240 0.00947 0.02178 0.01443 -0.00131 1 2 6 -0.07536 0.03157 0.11087 0.04307 0.01712 2 2 6 0.03098 -0.01948 -0.06288 0.01080 -0.03112 3 2 6 -0.03300 0.01254 0.03520 0.01568 0.00141 1 3 6 0.00973 -0.01267 -0.04991 0.00530 -0.02106 2 3 6 -0.09920 0.04223 0.11553 0.03218 0.01593 3 3 6 0.08430 -0.02868 -0.07483 -0.04486 0.00535 1 4 6 0.03693 -0.00696 -0.01482 -0.03144 0.01436 2 4 6 0.06843 -0.01990 -0.03808 -0.02058 0.00325 3 4 6 -0.01085 0.00409 0.01492 0.00790 0.00002 1 5 6 -0.01908 0.00538 0.02218 0.01829 -0.00215 2 5 6 -0.03040 0.00752 0.01527 0.01696 -0.00560 3 5 6 -0.01501 0.00140 -0.00779 0.00558 -0.00738 1 6 1 0.12439 -0.07737 -0.30278 -0.04611 -0.09436 2 6 1 -0.21815 0.09318 0.26782 0.06970 0.04676 3 6 1 0.16127 -0.03783 -0.01006 -0.04355 0.05168 1 7 1 -0.15726 0.09755 0.37519 0.06895 0.10539 2 7 1 0.04666 -0.01104 -0.00395 0.00263 0.00542 3 7 1 -0.03909 0.01948 0.07415 0.02519 0.01351 1 8 1 0.00287 -0.00625 -0.02334 0.00568 -0.01318 2 8 1 0.08509 -0.04463 -0.17843 -0.05294 -0.04090 3 8 1 0.14794 -0.07728 -0.30638 -0.09024 -0.07007 1 9 1 -0.01510 0.00540 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1 0.00804 0.00537 0.00420 0.00041 -0.01313 111 112 113 114 115 A A A A A Frequencies --- 1126.0327 1145.9503 1153.1114 1178.9045 1179.7593 Reduced masses --- 3.5596 2.8639 3.0267 1.3452 2.9594 Force constants --- 2.6592 2.2159 2.3712 1.1016 2.4268 IR Intensities --- 17.7658 22.3734 148.2550 8.1490 118.3655 Coord Atom Element: 1 1 6 -0.00447 0.09883 0.01735 -0.00060 -0.00263 2 1 6 -0.00309 0.08124 0.01279 -0.00110 -0.00468 3 1 6 -0.00133 0.02661 0.00388 -0.00119 -0.00475 1 2 6 -0.00375 -0.06001 0.04026 -0.00012 0.00187 2 2 6 0.00166 -0.01236 -0.04998 -0.00133 -0.00598 3 2 6 -0.00265 -0.06207 -0.10263 -0.00174 -0.00721 1 3 6 0.00094 0.04346 0.02814 -0.00104 -0.00392 2 3 6 -0.00214 -0.08474 -0.07907 -0.00049 -0.00095 3 3 6 0.00252 0.12244 0.09911 0.00219 0.00789 1 4 6 0.00130 0.07672 0.04794 0.00255 0.00937 2 4 6 0.00141 0.01950 0.02197 0.00098 0.00394 3 4 6 -0.00015 -0.05542 -0.01499 -0.00030 -0.00068 1 5 6 -0.00126 -0.04510 -0.02124 -0.00224 -0.00857 2 5 6 -0.00112 -0.03577 -0.02619 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59 8 -0.12292 -0.00299 0.00519 0.00014 0.00332 3 59 8 -0.03680 -0.00014 0.00041 0.00045 0.00139 1 60 1 -0.05189 0.00041 0.00028 -0.00050 -0.00117 2 60 1 -0.22810 0.01312 -0.01306 -0.00226 -0.01552 3 60 1 -0.02360 -0.00129 0.00185 0.00068 0.00210 1 61 8 0.00478 -0.00223 0.00400 -0.00031 -0.00062 2 61 8 0.06413 -0.00331 0.00513 0.00084 0.00108 3 61 8 0.00887 -0.00201 0.00337 0.00055 0.00272 1 62 1 -0.01254 0.01927 -0.02821 -0.00263 -0.03006 2 62 1 0.03631 0.00320 -0.00693 -0.01742 -0.06703 3 62 1 -0.01730 0.01742 -0.02674 -0.01239 -0.05948 1 63 6 -0.02313 0.00245 -0.00191 0.00337 -0.00241 2 63 6 0.01644 0.00132 -0.00011 -0.00447 -0.00404 3 63 6 -0.00718 -0.00118 -0.00071 0.01462 0.01055 1 64 8 0.00336 -0.00078 0.00101 0.05031 -0.02683 2 64 8 -0.06765 -0.00196 0.00282 0.00855 0.00195 3 64 8 -0.00104 -0.00047 0.00115 0.02349 -0.01180 1 65 8 -0.00368 -0.00055 0.00065 -0.00239 0.00145 2 65 8 0.03577 0.00130 -0.00193 -0.00329 -0.00196 3 65 8 0.00611 0.00005 0.00000 -0.00209 -0.00129 1 66 6 -0.00141 0.00104 -0.00173 -0.11550 0.06233 2 66 6 0.04996 0.00073 -0.00111 -0.00451 -0.00052 3 66 6 0.01492 0.00152 -0.00236 -0.05773 0.02117 1 67 1 0.00381 -0.00139 0.00340 0.20961 -0.10934 2 67 1 -0.02764 -0.00105 0.00063 -0.19761 0.14811 3 67 1 -0.01933 -0.00120 0.00316 0.13226 -0.05335 1 68 1 -0.00094 -0.00183 0.00369 0.22137 -0.12671 2 68 1 0.03799 0.00907 -0.01527 -0.50102 0.22885 3 68 1 0.01538 0.00047 -0.00099 -0.05485 0.03132 1 69 1 -0.01187 -0.00170 0.00078 0.10550 -0.05420 2 69 1 -0.00147 -0.00897 0.00903 0.70777 -0.35803 3 69 1 -0.00785 -0.00160 0.00299 0.16663 -0.06296 116 117 118 119 120 A A A A A Frequencies --- 1183.6071 1189.0946 1193.0642 1196.6035 1205.5691 Reduced masses --- 1.3525 1.4887 1.5797 1.5631 1.3905 Force constants --- 1.1164 1.2402 1.3248 1.3187 1.1907 IR Intensities --- 10.4010 76.3456 19.4757 103.1998 9.3014 Coord Atom Element: 1 1 6 -0.00047 -0.02779 0.00505 -0.02468 -0.00168 2 1 6 -0.00111 -0.01832 0.00648 -0.01160 -0.00150 3 1 6 -0.00100 -0.01693 0.00555 -0.01515 -0.00125 1 2 6 0.00205 -0.05485 -0.00962 -0.07429 0.00336 2 2 6 -0.00190 0.03281 0.00812 0.04100 -0.00162 3 2 6 -0.00168 0.03588 0.00351 0.03841 -0.00093 1 3 6 -0.00087 -0.02049 0.00515 -0.02104 -0.00081 2 3 6 -0.00003 0.02021 0.00230 0.01886 -0.00017 3 3 6 0.00118 -0.01688 -0.00407 -0.01098 0.00001 1 4 6 0.00161 0.00345 -0.00527 0.00894 0.00043 2 4 6 0.00080 0.00392 -0.00257 0.00467 0.00056 3 4 6 0.00011 0.00541 -0.00232 0.00023 0.00087 1 5 6 -0.00167 0.00058 0.00461 -0.00153 -0.00037 2 5 6 -0.00080 -0.01360 0.00463 -0.01720 -0.00126 3 5 6 -0.00011 -0.01063 0.00181 -0.01120 -0.00064 1 6 1 0.00748 0.01214 -0.01731 0.01731 0.00226 2 6 1 -0.00438 0.05626 0.00829 0.05736 -0.00159 3 6 1 -0.00244 -0.14256 0.01841 -0.15070 -0.00180 1 7 1 -0.00861 -0.02117 0.03563 -0.01749 -0.00844 2 7 1 0.00152 -0.07830 0.01291 -0.09192 -0.00684 3 7 1 -0.00112 -0.01374 0.00583 -0.02191 -0.00162 1 8 1 -0.00018 0.01019 -0.00161 0.00320 0.00070 2 8 1 0.00635 0.04892 -0.02922 0.03368 0.00607 3 8 1 0.01014 0.06371 -0.04311 0.03854 0.00799 1 9 1 0.00054 -0.04817 -0.02474 -0.07242 0.00753 2 9 1 -0.00500 0.07540 0.00406 0.09026 -0.00047 3 9 1 -0.00723 0.11776 0.00862 0.13797 -0.00231 1 10 8 0.00203 0.00554 -0.00696 0.00343 0.00093 2 10 8 0.00192 -0.01367 -0.00575 -0.01925 0.00088 3 10 8 0.00042 -0.00704 -0.00157 -0.00962 0.00031 1 11 8 -0.00412 0.06190 0.01124 0.07885 -0.00279 2 11 8 -0.00405 0.00033 -0.00060 -0.00318 0.00102 3 11 8 0.00397 -0.03825 -0.01403 -0.04112 0.00062 1 12 8 -0.00001 0.00717 0.00036 0.00685 -0.00014 2 12 8 0.00039 -0.01932 -0.00223 -0.01848 0.00030 3 12 8 -0.00046 0.00845 0.00175 0.00776 -0.00023 1 13 1 0.00112 -0.02334 -0.00318 -0.02302 0.00112 2 13 1 -0.00166 0.00984 0.00211 0.00959 -0.00112 3 13 1 0.00264 -0.01110 -0.00290 -0.01000 0.00103 1 14 8 -0.00005 0.00514 -0.00111 0.00566 0.00054 2 14 8 -0.00038 0.00145 0.00015 0.00148 0.00004 3 14 8 0.00020 0.00132 -0.00115 0.00243 0.00038 1 15 1 -0.00013 -0.02918 0.01294 -0.03781 -0.00463 2 15 1 -0.00050 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42 6 -0.08208 0.01166 0.10659 -0.01922 0.00114 3 42 6 0.10006 0.00915 0.07030 -0.01167 0.00085 1 43 1 -0.44203 -0.05869 -0.48703 0.08492 -0.00638 2 43 1 0.24393 -0.01708 -0.16963 0.03186 -0.00187 3 43 1 -0.10139 0.00526 0.04470 -0.00741 0.00062 1 44 1 -0.34187 0.07156 0.65022 -0.11786 0.00530 2 44 1 0.10010 -0.01018 -0.09032 0.01599 -0.00069 3 44 1 -0.21363 -0.02099 -0.17470 0.03108 -0.00124 1 45 1 0.69548 -0.00729 -0.10479 0.02110 -0.00073 2 45 1 0.06793 -0.02143 -0.20287 0.03795 -0.00231 3 45 1 -0.16212 -0.02051 -0.17002 0.02989 -0.00231 1 46 6 -0.00060 -0.00028 -0.00003 -0.00069 0.03534 2 46 6 0.00273 0.00007 0.00035 0.00028 0.00611 3 46 6 -0.00993 -0.00037 -0.00232 -0.00037 -0.04886 1 47 6 0.00050 0.00028 -0.00070 0.00058 0.00148 2 47 6 0.00145 0.00003 0.00063 -0.00001 0.00820 3 47 6 0.00058 0.00007 0.00038 0.00016 0.00277 1 48 6 -0.00288 -0.00059 -0.00045 -0.00049 0.00296 2 48 6 -0.00117 0.00019 -0.00032 0.00035 -0.00047 3 48 6 -0.00035 0.00005 -0.00093 0.00027 -0.00579 1 49 6 0.00307 0.00091 0.00105 0.00100 0.00001 2 49 6 0.00118 -0.00070 -0.00198 -0.00007 -0.00437 3 49 6 -0.00174 -0.00027 -0.00071 0.00012 0.00631 1 50 6 0.01432 0.00253 0.00570 0.00281 -0.00767 2 50 6 0.01387 0.00228 0.00966 0.00129 -0.00422 3 50 6 0.00705 0.00048 0.00063 0.00016 0.00241 1 51 1 0.00585 -0.00009 0.00313 -0.00035 0.03485 2 51 1 -0.00252 0.00011 -0.00145 0.00027 0.00261 3 51 1 -0.01314 0.00061 0.00552 0.00113 -0.09224 1 52 1 0.00243 -0.00035 -0.00401 -0.00005 -0.01173 2 52 1 -0.00538 0.00021 -0.00054 0.00035 0.00418 3 52 1 0.00522 0.00018 -0.00270 0.00055 -0.01654 1 53 1 0.00272 -0.00017 0.01047 -0.00287 0.03976 2 53 1 -0.00626 -0.00378 -0.01613 -0.00184 -0.01615 3 53 1 -0.00844 -0.00280 -0.01560 -0.00062 -0.01197 1 54 1 0.00599 -0.00253 -0.00080 -0.00166 0.00275 2 54 1 0.00826 0.00038 0.00755 -0.00038 0.00858 3 54 1 -0.00920 0.00098 0.00213 0.00150 0.06719 1 55 1 0.00200 0.00030 -0.00188 0.00107 0.00259 2 55 1 0.00365 0.00019 0.00159 0.00007 0.01547 3 55 1 -0.00841 -0.00060 -0.00401 -0.00010 -0.02690 1 56 8 0.00074 0.00004 0.00069 -0.00003 -0.00869 2 56 8 -0.00146 -0.00004 -0.00046 -0.00005 0.00034 3 56 8 0.00120 0.00004 0.00048 -0.00004 0.00979 1 57 8 -0.00025 -0.00016 -0.00010 -0.00027 -0.00149 2 57 8 -0.00054 -0.00012 -0.00026 -0.00013 -0.00135 3 57 8 0.00009 0.00001 0.00037 -0.00011 -0.00107 1 58 1 0.00184 0.00086 0.00525 -0.00008 0.00491 2 58 1 0.00191 0.00049 0.00281 0.00005 0.00231 3 58 1 0.00086 0.00007 0.00068 -0.00009 -0.00098 1 59 8 0.00002 -0.00003 0.00002 -0.00009 -0.00108 2 59 8 0.00135 0.00019 0.00106 -0.00007 0.00005 3 59 8 -0.00003 -0.00009 0.00009 -0.00012 0.00149 1 60 1 -0.00135 -0.00031 -0.00039 -0.00034 -0.00146 2 60 1 -0.00939 -0.00280 -0.00689 -0.00178 -0.00939 3 60 1 0.00191 0.00019 0.00037 0.00015 0.00165 1 61 8 -0.00027 0.00031 0.00123 0.00004 0.00045 2 61 8 -0.00018 0.00068 0.00236 0.00022 0.00150 3 61 8 0.00003 0.00012 0.00102 -0.00018 0.00033 1 62 1 -0.00280 -0.00372 -0.01117 -0.00214 -0.00029 2 62 1 -0.01019 -0.00145 -0.00901 -0.00068 -0.00300 3 62 1 -0.00806 -0.00402 -0.01475 -0.00215 -0.00310 1 63 6 -0.00281 0.00028 -0.00017 0.00064 -0.04807 2 63 6 -0.00364 0.00041 0.00100 0.00019 -0.02939 3 63 6 0.00674 -0.00036 -0.00011 -0.00019 0.06550 1 64 8 -0.00140 -0.00007 -0.00070 0.00014 -0.02037 2 64 8 -0.00344 -0.00018 0.00099 -0.00062 0.01427 3 64 8 -0.00135 0.00007 0.00085 -0.00028 0.04558 1 65 8 0.00022 -0.00006 -0.00003 -0.00013 0.00881 2 65 8 0.00209 -0.00006 -0.00069 0.00020 -0.00957 3 65 8 -0.00079 -0.00002 0.00011 -0.00009 -0.00872 1 66 6 0.00369 -0.00002 0.00137 -0.00055 0.05858 2 66 6 0.00231 0.00011 -0.00020 0.00021 0.01327 3 66 6 0.00091 0.00022 -0.00144 0.00088 -0.12294 1 67 1 -0.00672 -0.00009 -0.00124 0.00032 -0.00479 2 67 1 0.01642 -0.00122 0.00836 -0.00493 0.69613 3 67 1 -0.00090 -0.00057 0.00115 -0.00125 0.21556 1 68 1 -0.00934 0.00002 -0.00365 0.00129 -0.17825 2 68 1 0.01483 0.00054 -0.00601 0.00335 -0.50569 3 68 1 0.00255 0.00008 0.00143 -0.00042 0.07202 1 69 1 -0.00269 0.00002 -0.00167 0.00074 -0.08589 2 69 1 -0.01489 -0.00011 -0.00674 0.00268 -0.20187 3 69 1 0.00008 -0.00034 0.00276 -0.00132 0.27370 121 122 123 124 125 A A A A A Frequencies --- 1209.7736 1240.4721 1241.2103 1246.9928 1256.2361 Reduced masses --- 2.1384 1.2834 1.3081 1.2398 1.2442 Force constants --- 1.8439 1.1636 1.1874 1.1358 1.1569 IR Intensities --- 90.7998 58.5421 27.3098 76.7714 20.4248 Coord Atom Element: 1 1 6 0.05382 -0.00199 0.00835 -0.03582 -0.00153 2 1 6 0.05515 -0.00155 0.00646 -0.03709 -0.00093 3 1 6 0.04497 -0.00080 0.00358 -0.02064 -0.00028 1 2 6 -0.16272 0.00282 -0.00637 0.01038 0.00253 2 2 6 0.07388 -0.00104 0.00250 -0.01805 -0.00060 3 2 6 0.04219 -0.00073 0.00246 -0.01128 -0.00181 1 3 6 0.03035 0.00108 -0.00374 0.00879 0.00231 2 3 6 -0.00810 -0.00132 0.00776 -0.00111 -0.00282 3 3 6 0.00892 -0.00169 0.00602 0.00208 -0.00187 1 4 6 -0.01057 -0.00220 0.00903 -0.00310 -0.00271 2 4 6 -0.02041 0.00103 -0.00534 -0.01553 0.00167 3 4 6 -0.03757 0.00083 -0.00245 0.02648 0.00015 1 5 6 0.01544 0.00141 -0.00629 0.01064 0.00162 2 5 6 0.04027 0.00027 -0.00110 0.03810 0.00003 3 5 6 0.02242 0.00011 -0.00103 -0.01928 0.00091 1 6 1 -0.12530 -0.01556 0.08209 -0.04153 -0.02248 2 6 1 0.09064 0.00869 -0.05108 -0.03018 0.01263 3 6 1 0.04409 0.00328 -0.00427 0.14388 0.00423 1 7 1 0.29643 0.00032 -0.00175 0.25910 -0.00478 2 7 1 0.20080 -0.00108 0.00596 0.54571 -0.00838 3 7 1 0.04255 0.00087 -0.00222 0.16207 -0.00182 1 8 1 -0.02756 0.00164 -0.00698 0.02866 0.00117 2 8 1 -0.22881 0.00230 -0.00950 -0.04424 0.00193 3 8 1 -0.30886 0.00230 -0.00933 -0.01133 0.00077 1 9 1 -0.33948 -0.00906 0.06334 0.03038 -0.01123 2 9 1 0.07103 -0.00065 -0.00115 -0.02616 0.00051 3 9 1 0.19748 0.01031 -0.06543 -0.04800 0.01244 1 10 8 -0.03513 0.00066 -0.00309 0.01371 0.00066 2 10 8 -0.04062 0.00107 -0.00466 0.01526 0.00086 3 10 8 -0.01489 0.00042 -0.00199 0.00227 0.00046 1 11 8 0.14826 -0.00303 0.00738 -0.01586 -0.00288 2 11 8 -0.01704 0.00274 -0.01437 0.00169 0.00197 3 11 8 -0.05786 -0.00225 0.01505 0.00806 -0.00105 1 12 8 0.00321 0.00049 -0.00306 -0.00101 0.00068 2 12 8 -0.00531 -0.00033 0.00198 0.00500 -0.00019 3 12 8 0.00619 0.00046 -0.00239 -0.00261 0.00069 1 13 1 -0.05992 -0.00658 0.03816 0.00889 -0.01046 2 13 1 0.06913 0.00760 -0.04408 -0.00655 0.01220 3 13 1 -0.06386 -0.00647 0.03744 0.00800 -0.00997 1 14 8 -0.01618 0.00064 -0.00331 -0.03462 0.00138 2 14 8 0.00104 -0.00043 0.00220 0.00167 -0.00073 3 14 8 -0.01028 0.00050 -0.00279 -0.02413 0.00120 1 15 1 0.12911 -0.00322 0.01877 0.27893 -0.00913 2 15 1 -0.22894 0.00670 -0.03646 -0.52486 0.01737 3 15 1 0.11640 -0.00400 0.02058 0.28141 -0.00964 1 16 6 -0.01595 0.00019 -0.00083 0.00332 -0.00009 2 16 6 -0.02628 -0.00028 0.00103 -0.01576 -0.00050 3 16 6 -0.04409 -0.00060 0.00227 -0.03528 -0.00132 1 17 8 -0.00439 -0.00005 -0.00012 -0.00557 -0.00006 2 17 8 -0.01075 0.00019 -0.00083 0.00819 0.00013 3 17 8 -0.03318 0.00198 -0.00739 0.06456 0.00173 1 18 8 -0.00238 0.00036 -0.00145 0.00772 0.00033 2 18 8 -0.00110 0.00039 -0.00161 0.00917 0.00035 3 18 8 0.00755 -0.00028 0.00109 -0.00496 -0.00014 1 19 6 0.01626 -0.00059 0.00328 -0.00015 -0.00037 2 19 6 0.02927 -0.00041 0.00167 -0.00912 -0.00011 3 19 6 0.06507 -0.00182 0.00671 -0.05698 -0.00130 1 20 1 0.03003 0.00094 -0.00810 -0.04389 0.00081 2 20 1 0.15744 -0.00355 0.01200 -0.12681 -0.00229 3 20 1 -0.24580 0.00641 -0.02332 0.20298 0.00440 1 21 1 -0.01285 0.00001 0.00098 0.01781 0.00000 2 21 1 -0.06463 0.00084 -0.00200 0.04372 0.00027 3 21 1 -0.16553 0.00534 -0.02264 0.12561 0.00398 1 22 1 -0.15165 0.00468 -0.02059 0.06683 0.00246 2 22 1 -0.30425 0.00684 -0.02606 0.17813 0.00377 3 22 1 0.18404 -0.00505 0.02082 -0.10675 -0.00298 1 23 6 0.00630 -0.00250 0.01229 -0.00158 -0.00239 2 23 6 -0.01931 0.00592 -0.02898 0.00158 0.00344 3 23 6 0.01555 -0.00287 0.01387 -0.00258 -0.00412 1 24 6 0.00608 0.00679 0.01448 0.00028 0.01233 2 24 6 0.00149 0.01404 -0.05295 0.00048 0.01523 3 24 6 0.00845 0.00304 -0.00593 0.00044 0.00368 1 25 6 0.00687 0.01413 -0.08037 -0.00093 0.01171 2 25 6 0.00924 -0.00213 0.00890 -0.00029 -0.00328 3 25 6 -0.01887 0.00304 -0.02345 -0.00083 0.00150 1 26 6 -0.01025 -0.00087 0.00842 -0.00195 0.00093 2 26 6 -0.02393 0.00807 -0.04472 -0.00198 0.01083 3 26 6 0.02266 -0.00179 0.00593 0.00159 -0.00063 1 27 6 -0.02896 0.00179 -0.00890 0.00087 0.00069 2 27 6 -0.01001 -0.01569 0.08639 -0.00203 -0.01570 3 27 6 0.02638 0.00178 -0.00768 -0.00616 -0.00177 1 28 1 0.05373 -0.00066 0.01187 -0.00623 -0.00241 2 28 1 -0.02477 0.02992 -0.12356 0.02498 0.04118 3 28 1 0.03690 0.00798 -0.02576 0.00409 0.01094 1 29 1 0.03815 -0.09874 0.53779 0.00697 -0.04163 2 29 1 0.01700 -0.00222 0.01395 0.00005 0.00218 3 29 1 -0.08856 -0.05796 0.27522 -0.00008 -0.07085 1 30 1 0.02333 0.01495 -0.09211 0.00320 0.01597 2 30 1 -0.07481 -0.07591 0.41532 0.00941 -0.05103 3 30 1 0.00459 -0.03373 0.18011 0.00604 -0.02420 1 31 1 -0.08507 0.00100 -0.00463 0.01832 0.00298 2 31 1 -0.01603 0.02543 -0.13294 0.03048 0.03704 3 31 1 0.11783 0.05542 -0.29366 0.00269 0.06079 1 32 1 0.00225 -0.01357 0.08796 0.00200 -0.01126 2 32 1 0.02380 0.03518 -0.10846 -0.00400 0.04515 3 32 1 0.02160 0.00286 0.01138 -0.00135 0.00765 1 33 8 -0.00770 0.00029 -0.00712 0.00086 -0.00037 2 33 8 0.00835 -0.01062 0.03836 -0.00118 -0.01186 3 33 8 -0.00825 0.00173 -0.01107 0.00128 0.00232 1 34 8 -0.00727 -0.00572 -0.00056 -0.00021 -0.01164 2 34 8 -0.00290 -0.00415 0.00339 0.00010 -0.00512 3 34 8 -0.00135 -0.00173 0.00490 0.00009 -0.00206 1 35 8 -0.00572 -0.00189 0.00585 0.00028 -0.00448 2 35 8 -0.00708 -0.00127 0.00753 0.00020 -0.00105 3 35 8 0.00605 0.00179 -0.00780 -0.00011 0.00091 1 36 1 -0.01651 0.01059 -0.07473 -0.00164 0.00129 2 36 1 -0.02454 0.01955 -0.13797 -0.00337 0.00048 3 36 1 0.02493 -0.02124 0.13514 0.00285 0.02135 1 37 8 0.00883 0.00050 -0.00321 0.00137 -0.00066 2 37 8 0.01110 0.00349 -0.01956 0.00063 0.00119 3 37 8 -0.00578 0.00282 -0.01498 -0.00068 0.00274 1 38 1 -0.00008 -0.03406 0.18204 0.00442 -0.02739 2 38 1 0.03625 -0.05117 0.27777 0.01065 -0.03997 3 38 1 -0.00802 -0.01901 0.10237 0.00249 -0.01417 1 39 6 0.00497 -0.00046 0.00021 -0.00232 0.00041 2 39 6 0.01195 0.00058 -0.00259 -0.00158 0.00316 3 39 6 0.00259 -0.00219 0.00762 -0.00247 -0.00132 1 40 8 0.00133 -0.00047 -0.00066 0.00078 -0.00082 2 40 8 0.00804 0.00031 -0.00134 0.00206 -0.00067 3 40 8 0.00610 0.00085 -0.00082 0.00153 0.00181 1 41 8 -0.00108 0.00118 -0.00408 0.00157 0.00134 2 41 8 -0.00197 -0.00042 0.00210 -0.00004 -0.00070 3 41 8 -0.00064 0.00003 0.00027 0.00020 -0.00005 1 42 6 -0.00424 0.00001 0.00124 -0.00100 -0.00072 2 42 6 -0.02162 -0.00054 0.00195 -0.00164 0.00076 3 42 6 -0.01379 -0.00103 -0.00068 -0.00104 -0.00346 1 43 1 0.10567 0.00818 -0.00041 0.01166 0.02415 2 43 1 0.03641 0.00064 -0.00515 0.00328 -0.00497 3 43 1 -0.00654 0.00023 0.00112 -0.00008 0.00342 1 44 1 -0.12866 -0.00207 0.01019 -0.00595 -0.00103 2 44 1 0.01527 -0.00012 -0.00183 -0.00013 -0.00052 3 44 1 0.03629 0.00073 0.00274 0.00170 0.00353 1 45 1 0.02211 -0.00194 -0.01189 0.00354 -0.01752 2 45 1 0.04592 0.00173 -0.00294 0.00415 0.00013 3 45 1 0.03468 0.00222 0.00211 0.00181 0.00585 1 46 6 0.00025 0.00338 0.00621 0.00000 0.01054 2 46 6 0.00031 -0.01317 -0.01248 -0.00043 -0.04824 3 46 6 -0.00361 -0.01313 0.00090 0.00025 -0.01551 1 47 6 0.00076 -0.02891 0.00100 0.00040 0.04755 2 47 6 0.00011 -0.02359 -0.00705 -0.00007 -0.01387 3 47 6 0.00038 0.03656 -0.00083 -0.00060 -0.04104 1 48 6 -0.00026 -0.01512 -0.01456 -0.00050 -0.06111 2 48 6 0.00091 0.09864 0.01347 -0.00078 -0.03093 3 48 6 0.00018 0.00884 0.00315 0.00002 0.00113 1 49 6 0.00071 0.05191 0.01574 -0.00024 0.02177 2 49 6 -0.00095 -0.02166 -0.01081 -0.00036 0.00541 3 49 6 0.00076 0.00381 -0.00033 -0.00011 0.00188 1 50 6 0.00413 -0.01257 -0.00464 -0.00004 -0.00266 2 50 6 0.00281 0.01935 0.00844 0.00022 0.03447 3 50 6 -0.00023 0.01212 0.00986 0.00015 0.02150 1 51 1 0.00327 0.06135 0.01045 -0.00007 0.05484 2 51 1 -0.00145 -0.06188 -0.01871 -0.00035 -0.07955 3 51 1 0.00352 0.02175 -0.02533 0.00042 0.05014 1 52 1 -0.00026 0.10921 0.08729 0.00288 0.43212 2 52 1 0.00184 0.19577 0.02334 -0.00184 -0.09765 3 52 1 -0.00036 0.02196 0.05248 0.00240 0.30231 1 53 1 -0.00305 -0.16115 -0.08753 -0.00212 -0.24947 2 53 1 -0.00452 0.01188 0.03393 0.00224 0.31349 3 53 1 -0.00160 0.07591 0.06314 0.00274 0.34459 1 54 1 0.00247 -0.02947 -0.05448 -0.00074 -0.07532 2 54 1 0.00265 -0.00111 -0.02391 -0.00053 -0.04537 3 54 1 0.00375 -0.09633 -0.08016 -0.00333 -0.36021 1 55 1 0.00335 0.29036 0.05019 -0.00150 0.01520 2 55 1 -0.00009 -0.12752 -0.02393 0.00048 0.00801 3 55 1 0.00159 0.54686 0.08260 -0.00340 -0.14183 1 56 8 -0.00042 0.01490 -0.00088 -0.00018 -0.02087 2 56 8 0.00025 -0.00152 0.00528 0.00030 0.03349 3 56 8 0.00049 -0.01387 -0.00077 0.00014 0.01531 1 57 8 -0.00035 0.02179 0.00457 -0.00005 -0.00402 2 57 8 -0.00009 0.01919 0.00377 -0.00006 -0.00304 3 57 8 -0.00041 -0.03421 -0.00441 0.00027 0.00950 1 58 1 -0.00301 -0.55966 -0.09340 0.00309 0.07906 2 58 1 -0.00192 -0.33809 -0.05648 0.00181 0.04662 3 58 1 -0.00079 -0.08014 -0.01209 0.00050 0.01519 1 59 8 -0.00013 -0.00452 -0.00083 0.00007 -0.00366 2 59 8 -0.00038 -0.04612 -0.00295 0.00052 0.03077 3 59 8 -0.00011 -0.01439 -0.00449 0.00001 -0.00980 1 60 1 -0.00028 -0.00706 -0.00580 -0.00006 -0.02793 2 60 1 -0.00096 0.07263 -0.04343 -0.00254 -0.33834 3 60 1 -0.00005 -0.00581 0.00121 0.00008 0.00942 1 61 8 0.00025 -0.00882 0.00211 0.00027 0.00046 2 61 8 0.00069 -0.00253 0.00067 0.00006 -0.02302 3 61 8 -0.00044 -0.00735 -0.00454 -0.00015 -0.01686 1 62 1 -0.00019 0.00998 -0.01322 0.00060 0.11781 2 62 1 -0.00019 0.04628 0.06517 0.00307 0.19461 3 62 1 -0.00090 0.03432 0.02224 0.00190 0.19681 1 63 6 -0.00081 -0.00117 -0.00195 0.00022 0.00692 2 63 6 -0.00057 0.00400 0.00301 0.00045 0.01126 3 63 6 0.00262 -0.00521 -0.00567 -0.00062 -0.01574 1 64 8 -0.00098 -0.00170 -0.00101 -0.00012 -0.00398 2 64 8 -0.00033 -0.00582 -0.00283 -0.00027 -0.01475 3 64 8 0.00248 0.00503 0.00337 0.00037 0.01093 1 65 8 0.00010 -0.00102 0.00005 -0.00002 -0.00283 2 65 8 -0.00022 0.00268 0.00028 -0.00004 0.00569 3 65 8 -0.00059 0.00175 0.00106 0.00002 0.00328 1 66 6 0.00215 0.00174 0.00132 0.00006 0.00215 2 66 6 0.00109 0.00467 0.00300 0.00026 0.01127 3 66 6 -0.00577 -0.00413 -0.00217 -0.00027 -0.00659 1 67 1 0.00122 0.00498 0.00079 0.00030 0.00666 2 67 1 0.03038 0.01280 0.00723 0.00072 0.01702 3 67 1 0.01066 0.00414 0.00012 0.00031 0.00321 1 68 1 -0.00753 -0.01013 -0.00375 -0.00021 -0.00983 2 68 1 -0.02532 -0.02281 -0.01572 -0.00195 -0.04995 3 68 1 0.00333 0.00533 0.00334 0.00027 0.01020 1 69 1 -0.00370 -0.00563 -0.00415 -0.00043 -0.01035 2 69 1 -0.00614 -0.00933 -0.01064 -0.00080 -0.01628 3 69 1 0.01431 0.01543 0.00329 0.00063 0.01809 126 127 128 129 130 A A A A A Frequencies --- 1268.5251 1270.7289 1295.3966 1298.4263 1298.9532 Reduced masses --- 1.2872 1.4481 1.7048 1.9792 1.2326 Force constants --- 1.2204 1.3777 1.6855 1.9659 1.2254 IR Intensities --- 38.6504 74.6987 116.6341 82.9115 141.1820 Coord Atom Element: 1 1 6 -0.01060 0.04010 -0.02762 -0.00932 0.00013 2 1 6 -0.00080 0.01061 0.00085 0.00476 -0.00067 3 1 6 0.00615 -0.01416 0.01922 0.01299 -0.00106 1 2 6 0.01109 0.00230 -0.02017 -0.01636 0.00123 2 2 6 -0.00281 0.00181 -0.01574 -0.00807 0.00107 3 2 6 -0.01302 0.06946 0.03660 0.01753 -0.00250 1 3 6 0.02373 -0.07280 0.07374 0.03445 -0.00359 2 3 6 -0.01364 0.11262 0.06264 0.03115 -0.00423 3 3 6 -0.01570 0.00645 -0.08445 -0.03576 0.00408 1 4 6 -0.02094 0.02337 -0.11184 -0.05304 0.00640 2 4 6 0.00669 -0.02385 0.01021 0.00430 -0.00057 3 4 6 -0.00101 0.01327 0.00779 0.00032 -0.00013 1 5 6 0.01341 -0.03764 0.03966 0.01819 -0.00164 2 5 6 0.00424 -0.01724 0.02557 0.01420 -0.00141 3 5 6 0.00933 -0.02338 0.03482 0.02082 -0.00234 1 6 1 -0.10678 0.53939 0.00202 0.01559 -0.00335 2 6 1 0.03327 -0.28075 -0.16313 -0.08820 0.01007 3 6 1 0.08658 -0.11753 0.48622 0.23620 -0.02553 1 7 1 -0.01756 0.11285 0.23800 0.12085 -0.01481 2 7 1 -0.07396 -0.05175 -0.42404 -0.22327 0.02665 3 7 1 -0.01418 0.02070 -0.01361 -0.01198 0.00125 1 8 1 0.00301 -0.00304 0.01598 0.00349 -0.00059 2 8 1 -0.01836 0.09927 -0.03430 -0.02717 0.00028 3 8 1 -0.04055 0.16885 -0.08126 -0.05440 0.00212 1 9 1 0.00881 0.00598 -0.21974 -0.09838 0.01591 2 9 1 0.01207 -0.11372 -0.13087 -0.05776 0.00905 3 9 1 0.02000 -0.17518 -0.02035 -0.01001 0.00070 1 10 8 0.00232 -0.01506 0.01592 0.00721 -0.00062 2 10 8 -0.00073 -0.00479 0.00973 0.00233 -0.00041 3 10 8 -0.00039 -0.00912 -0.01676 -0.00938 0.00107 1 11 8 -0.00952 0.01220 0.00119 0.01012 -0.00059 2 11 8 0.00227 0.01084 -0.01202 0.00061 -0.00085 3 11 8 0.00754 -0.02619 0.00621 0.00412 -0.00023 1 12 8 0.00088 -0.01461 -0.01628 -0.00870 0.00108 2 12 8 0.00222 -0.01642 -0.00279 -0.00011 0.00026 3 12 8 0.00329 -0.01546 -0.00608 -0.00450 0.00065 1 13 1 -0.03430 0.29487 0.18001 0.09515 -0.01215 2 13 1 0.04197 -0.37003 -0.23356 -0.12266 0.01599 3 13 1 -0.03227 0.30272 0.21355 0.11281 -0.01458 1 14 8 0.00766 -0.01228 0.02018 0.01013 -0.00132 2 14 8 -0.00305 0.01225 -0.00021 0.00010 0.00008 3 14 8 0.00550 -0.02295 -0.01000 -0.00527 0.00058 1 15 1 -0.04945 0.11176 -0.06168 -0.03516 0.00475 2 15 1 0.09572 -0.21012 0.11208 0.05778 -0.00766 3 15 1 -0.05396 0.11532 -0.06518 -0.03109 0.00406 1 16 6 -0.00172 0.00358 -0.00891 -0.00633 0.00089 2 16 6 -0.00661 0.01823 -0.03177 -0.02007 0.00243 3 16 6 -0.01553 0.04237 -0.06943 -0.04549 0.00567 1 17 8 -0.00158 0.00506 -0.00561 -0.00327 0.00036 2 17 8 0.00120 -0.00320 0.00482 0.00359 -0.00046 3 17 8 0.01376 -0.04114 0.05402 0.03326 -0.00417 1 18 8 0.00220 -0.00757 0.00779 0.00377 -0.00040 2 18 8 0.00255 -0.00859 0.00992 0.00506 -0.00054 3 18 8 -0.00035 0.00178 0.00035 0.00123 -0.00018 1 19 6 0.00187 -0.00311 0.00431 0.00421 -0.00052 2 19 6 0.00011 -0.00023 0.00418 0.00244 -0.00033 3 19 6 -0.01015 0.02929 -0.03336 -0.02096 0.00264 1 20 1 -0.01294 0.02530 -0.02560 -0.02273 0.00290 2 20 1 -0.02251 0.06237 -0.06831 -0.04539 0.00563 3 20 1 0.03570 -0.10334 0.11922 0.07601 -0.00947 1 21 1 0.00370 -0.00977 0.00931 0.00695 -0.00087 2 21 1 0.00473 -0.01445 0.00227 0.00385 -0.00040 3 21 1 0.02232 -0.06429 0.08043 0.04917 -0.00619 1 22 1 -0.00031 -0.01378 0.00559 -0.00538 0.00076 2 22 1 0.02036 -0.06087 0.04625 0.02492 -0.00315 3 22 1 -0.01043 0.03837 -0.03447 -0.01637 0.00204 1 23 6 -0.01944 -0.00036 -0.00024 -0.01653 0.00134 2 23 6 -0.01556 0.00067 -0.01767 0.04762 -0.00867 3 23 6 -0.03636 -0.00890 -0.00092 0.01648 -0.00308 1 24 6 -0.00274 -0.00295 0.00134 0.00126 -0.01621 2 24 6 0.02077 0.01086 -0.00722 0.00561 -0.00648 3 24 6 0.00567 0.00137 -0.00077 0.00133 -0.00064 1 25 6 -0.01304 0.01089 -0.01214 0.03043 -0.00503 2 25 6 0.00057 0.00053 -0.00408 0.00869 0.00116 3 25 6 -0.02335 0.00236 -0.00526 0.01779 -0.00648 1 26 6 0.00554 -0.00015 0.01720 -0.06224 0.01296 2 26 6 -0.04518 -0.00991 0.02908 -0.04485 -0.00115 3 26 6 0.03196 0.00301 -0.00939 0.02525 -0.00205 1 27 6 -0.02881 -0.00987 0.01526 0.00382 -0.00301 2 27 6 -0.04669 -0.02970 0.03884 -0.05294 0.01205 3 27 6 -0.03859 0.00467 0.02323 -0.05387 0.00899 1 28 1 -0.07903 -0.04589 0.00208 0.11983 -0.01337 2 28 1 0.47767 0.14155 0.04346 -0.34037 0.05714 3 28 1 0.12537 0.02417 0.02518 -0.07033 0.01593 1 29 1 0.09125 -0.08932 0.05031 -0.06794 -0.03125 2 29 1 0.01246 0.00067 -0.01282 0.03065 -0.01203 3 29 1 -0.07613 -0.05633 0.11483 -0.25505 0.09684 1 30 1 0.20479 0.04982 -0.11972 0.17685 -0.04379 2 30 1 0.30264 0.03156 -0.15771 0.19788 -0.01739 3 30 1 0.17278 0.02134 -0.08573 0.12604 -0.00963 1 31 1 0.10912 0.04656 -0.05459 0.09931 -0.01149 2 31 1 0.45126 0.12255 -0.18552 0.22681 -0.02646 3 31 1 0.33454 0.09188 -0.12915 0.11997 -0.02349 1 32 1 0.03204 -0.01076 0.00602 -0.01195 0.02820 2 32 1 -0.01019 0.01846 -0.00966 0.00177 -0.05028 3 32 1 0.01161 0.00083 0.00093 -0.01210 0.00200 1 33 8 0.01161 0.00206 0.00099 -0.00428 0.00448 2 33 8 -0.02019 -0.01014 0.00421 0.00233 0.00428 3 33 8 0.01918 0.00623 0.00007 -0.01098 0.00141 1 34 8 -0.00333 -0.00043 0.00185 -0.00702 0.00479 2 34 8 -0.00209 -0.00078 0.00102 0.00051 0.01142 3 34 8 0.00183 -0.00064 0.00095 -0.00268 0.00289 1 35 8 -0.00123 -0.00082 0.00170 -0.00364 0.00256 2 35 8 0.00005 -0.00085 0.00291 -0.00869 0.00142 3 35 8 0.00037 0.00062 -0.00045 0.00206 0.00087 1 36 1 -0.04021 0.00775 0.00325 -0.00458 0.01590 2 36 1 -0.07049 0.01384 0.00699 -0.01037 0.02818 3 36 1 0.06475 -0.01190 -0.00729 0.00523 -0.05309 1 37 8 -0.00539 -0.00154 0.00071 0.00695 -0.00079 2 37 8 -0.01164 0.00026 0.00325 -0.00269 0.00150 3 37 8 -0.00823 -0.00026 0.00442 -0.01503 0.00127 1 38 1 0.16859 0.02568 -0.09850 0.18225 -0.02217 2 38 1 0.24847 0.03006 -0.14200 0.27194 -0.03365 3 38 1 0.09897 0.01469 -0.05532 0.09620 -0.01233 1 39 6 -0.01803 -0.00453 -0.02640 0.05630 -0.01162 2 39 6 -0.01985 -0.00574 -0.05011 0.10956 -0.02438 3 39 6 -0.04729 -0.01294 -0.03613 0.09397 -0.01921 1 40 8 0.03847 0.00992 0.03564 -0.08943 0.01925 2 40 8 0.03752 0.00921 0.03466 -0.08205 0.01746 3 40 8 0.02575 0.00634 0.02184 -0.05241 0.00997 1 41 8 0.00141 -0.00037 -0.00521 0.01849 -0.00401 2 41 8 -0.00349 -0.00019 0.00432 -0.00913 0.00202 3 41 8 0.00367 0.00084 0.00416 -0.01101 0.00219 1 42 6 -0.03076 -0.00795 -0.02665 0.06615 -0.01390 2 42 6 -0.02771 -0.00670 -0.01775 0.04198 -0.00948 3 42 6 -0.01423 -0.00341 -0.00992 0.02249 -0.00306 1 43 1 0.16228 0.04047 0.13504 -0.31100 0.04908 2 43 1 0.06097 0.01447 0.04513 -0.10766 0.02853 3 43 1 -0.00213 -0.00003 0.00214 -0.00491 -0.00247 1 44 1 -0.12332 -0.02945 -0.04876 0.12072 -0.02060 2 44 1 0.00137 -0.00005 -0.01091 0.02500 -0.00707 3 44 1 0.03148 0.00806 0.02163 -0.04889 0.00936 1 45 1 0.05249 0.01355 0.04539 -0.10525 0.03171 2 45 1 0.07401 0.01830 0.05995 -0.14093 0.03234 3 45 1 0.03427 0.00797 0.02266 -0.05321 0.01076 1 46 6 -0.00175 -0.00114 -0.00149 0.00372 0.00503 2 46 6 0.00180 -0.00017 -0.00032 0.00417 0.01451 3 46 6 -0.00027 -0.00060 0.00597 -0.01879 -0.02238 1 47 6 -0.00229 0.00056 -0.00033 0.00467 0.01619 2 47 6 0.00094 -0.00019 -0.00004 -0.00145 -0.00806 3 47 6 0.00150 -0.00041 -0.00009 -0.00231 -0.01204 1 48 6 0.00380 -0.00066 0.00049 -0.00363 -0.01512 2 48 6 0.00010 -0.00048 -0.00046 0.00081 0.00103 3 48 6 0.00033 -0.00010 0.00087 -0.00499 -0.01665 1 49 6 -0.00290 0.00002 -0.00106 0.00373 0.00766 2 49 6 -0.00398 0.00069 -0.00346 0.01830 0.05619 3 49 6 0.00040 -0.00003 -0.00233 0.01544 0.05139 1 50 6 0.00006 -0.00012 0.00001 0.00341 0.00466 2 50 6 0.00055 0.00047 -0.00008 -0.00790 -0.03792 3 50 6 -0.00062 -0.00003 -0.00014 -0.01271 -0.06145 1 51 1 0.00138 0.00193 -0.00684 0.01099 -0.02724 2 51 1 -0.00011 -0.00175 0.00312 0.00695 0.06792 3 51 1 0.00982 0.01101 -0.00746 0.07476 0.22839 1 52 1 -0.02868 0.00503 -0.01516 0.11551 0.43342 2 52 1 0.00255 -0.00238 -0.00123 0.01630 0.06755 3 52 1 -0.01851 0.00399 -0.00720 0.05032 0.18656 1 53 1 0.00545 -0.00194 -0.00508 0.04124 0.14586 2 53 1 -0.02597 0.00651 0.00821 -0.04188 -0.11028 3 53 1 -0.02128 0.00569 0.00936 -0.04788 -0.13081 1 54 1 0.01082 0.00606 -0.00638 -0.00998 -0.09028 2 54 1 0.00644 0.00241 -0.00287 0.00158 -0.01225 3 54 1 0.01095 -0.00489 -0.00333 0.10360 0.41705 1 55 1 -0.00648 0.00074 -0.00820 0.05072 0.16527 2 55 1 0.00106 0.00015 -0.00015 -0.00083 -0.01058 3 55 1 0.00003 -0.00206 -0.00119 0.00224 0.02021 1 56 8 0.00124 0.00011 0.00069 -0.00522 -0.01596 2 56 8 -0.00127 0.00026 -0.00047 0.00206 0.00375 3 56 8 -0.00045 0.00003 -0.00093 0.00402 0.00856 1 57 8 -0.00003 -0.00017 -0.00007 -0.00062 -0.00149 2 57 8 0.00005 -0.00015 0.00005 -0.00065 -0.00160 3 57 8 -0.00002 0.00014 0.00039 -0.00161 -0.00389 1 58 1 0.00343 0.00194 0.00607 -0.02533 -0.07944 2 58 1 0.00201 0.00122 0.00341 -0.01686 -0.05676 3 58 1 0.00018 0.00033 0.00069 -0.00446 -0.01500 1 59 8 0.00059 -0.00002 0.00073 -0.00492 -0.01645 2 59 8 -0.00096 0.00038 -0.00041 0.00501 0.02002 3 59 8 0.00090 -0.00007 0.00062 -0.00498 -0.01866 1 60 1 0.00232 -0.00029 0.00200 -0.01368 -0.04723 2 60 1 0.02095 -0.00313 0.01598 -0.12919 -0.47422 3 60 1 -0.00079 0.00015 -0.00068 0.00222 0.00550 1 61 8 0.00245 -0.00033 0.00041 -0.00256 -0.00712 2 61 8 0.00334 -0.00076 0.00030 -0.00072 -0.00206 3 61 8 -0.00046 -0.00024 -0.00067 0.00557 0.02151 1 62 1 -0.01151 0.00591 0.00486 -0.03267 -0.12086 2 62 1 0.00834 0.00039 0.01384 -0.09077 -0.29884 3 62 1 -0.00666 0.00502 0.01035 -0.06911 -0.23692 1 63 6 0.00122 0.00152 0.00307 -0.00433 0.00514 2 63 6 0.00127 0.00126 0.00490 -0.01160 -0.00816 3 63 6 -0.00126 -0.00197 -0.00839 0.02287 0.02481 1 64 8 -0.00035 -0.00046 -0.00139 0.00344 0.00318 2 64 8 -0.00058 -0.00153 -0.00335 0.00931 0.01088 3 64 8 0.00078 0.00124 0.00393 -0.01061 -0.01184 1 65 8 -0.00021 -0.00023 -0.00029 -0.00004 -0.00180 2 65 8 -0.00027 0.00040 -0.00064 0.00192 0.00278 3 65 8 -0.00019 0.00009 0.00034 -0.00120 -0.00198 1 66 6 0.00008 0.00005 0.00046 -0.00154 -0.00242 2 66 6 0.00048 0.00104 0.00288 -0.00839 -0.00955 3 66 6 -0.00042 -0.00074 -0.00152 0.00406 0.00502 1 67 1 0.00062 0.00149 0.00260 -0.00580 -0.00313 2 67 1 0.00076 0.00189 -0.00014 -0.00173 -0.00952 3 67 1 0.00043 0.00147 -0.00048 0.00211 0.00297 1 68 1 -0.00031 -0.00050 -0.00159 0.00545 0.01128 2 68 1 -0.00363 -0.00496 -0.01574 0.04089 0.04149 3 68 1 0.00054 0.00067 0.00291 -0.00823 -0.01010 1 69 1 -0.00075 -0.00137 -0.00369 0.01015 0.00946 2 69 1 -0.00156 -0.00183 -0.00805 0.02194 0.01793 3 69 1 0.00104 0.00260 0.00338 -0.00892 -0.01412 131 132 133 134 135 A A A A A Frequencies --- 1319.7147 1321.3790 1327.0398 1332.9331 1334.1817 Reduced masses --- 1.7877 1.2822 1.3402 2.5835 1.7240 Force constants --- 1.8345 1.3190 1.3905 2.7044 1.8081 IR Intensities --- 142.7244 16.9594 16.0025 123.4019 349.5495 Coord Atom Element: 1 1 6 0.00162 -0.00121 0.03444 0.05702 -0.10406 2 1 6 -0.05491 0.00004 0.01873 0.01837 -0.03558 3 1 6 -0.08109 0.00082 0.00571 -0.00912 0.01353 1 2 6 0.00815 0.00057 0.01729 0.01420 -0.03433 2 2 6 -0.00910 -0.00038 0.01016 0.01947 -0.03534 3 2 6 0.00291 -0.00031 0.00474 0.01035 -0.02027 1 3 6 0.07011 -0.00100 -0.02445 -0.00621 0.01576 2 3 6 -0.01237 0.00001 -0.00073 -0.01352 0.02683 3 3 6 -0.07743 0.00098 0.02069 0.00476 -0.01341 1 4 6 -0.06446 0.00124 0.01282 0.00133 -0.00653 2 4 6 0.01487 -0.00013 -0.00666 -0.00921 0.01700 3 4 6 0.04886 -0.00022 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2 65 8 0.00017 0.01506 -0.00054 -0.01983 -0.00691 3 65 8 0.00002 0.00081 -0.00118 -0.01999 -0.00803 1 66 6 -0.00004 -0.00131 -0.00080 -0.01113 -0.00443 2 66 6 0.00012 0.00231 -0.00582 -0.09038 -0.03596 3 66 6 -0.00003 0.00147 0.00228 0.03275 0.01304 1 67 1 0.00028 0.00192 -0.00478 -0.07925 -0.03155 2 67 1 -0.00005 -0.00682 0.00162 0.03097 0.01372 3 67 1 0.00022 -0.00007 0.00160 0.02013 0.00898 1 68 1 0.00024 0.00174 0.00412 0.05959 0.02319 2 68 1 -0.00051 0.00119 0.02400 0.35010 0.14098 3 68 1 0.00000 0.00052 -0.00543 -0.08035 -0.03208 1 69 1 -0.00021 -0.00077 0.00643 0.09961 0.03989 2 69 1 -0.00041 0.00277 0.01245 0.19113 0.07727 3 69 1 -0.00004 -0.00090 -0.00717 -0.10726 -0.04151 136 137 138 139 140 A A A A A Frequencies --- 1340.5789 1342.4448 1347.2058 1362.8230 1363.0952 Reduced masses --- 1.6534 1.3167 1.4018 1.3335 1.2716 Force constants --- 1.7507 1.3981 1.4990 1.4592 1.3920 IR Intensities --- 48.5379 66.6540 37.6546 7.8213 6.0904 Coord Atom Element: 1 1 6 -0.04766 -0.04953 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0.00321 0.00049 -0.02147 -0.00230 0.01356 3 48 6 -0.00057 -0.00008 0.01471 -0.00108 -0.01390 1 49 6 0.00750 0.00361 -0.06187 -0.00663 0.02351 2 49 6 0.00937 0.00127 -0.05110 0.01198 0.02664 3 49 6 -0.00348 0.00164 0.00277 -0.00003 0.00445 1 50 6 0.02078 0.00939 -0.02596 -0.02576 -0.11146 2 50 6 0.00524 0.00464 0.00366 -0.00686 -0.02127 3 50 6 0.02189 0.00522 -0.09689 0.01930 0.02006 1 51 1 0.00251 0.01524 -0.13330 0.04708 0.05451 2 51 1 -0.01399 -0.02115 0.13282 -0.02622 0.00997 3 51 1 -0.00126 -0.06004 -0.08444 0.10455 0.28025 1 52 1 -0.02680 -0.00821 0.15414 0.02233 -0.04497 2 52 1 -0.04955 -0.01586 0.38347 0.03240 -0.18681 3 52 1 0.01652 0.00580 -0.13473 -0.00997 0.06630 1 53 1 -0.02669 -0.02577 0.21623 0.06851 -0.01884 2 53 1 -0.06238 -0.03301 0.32403 -0.00510 -0.04941 3 53 1 -0.06508 -0.02416 0.30397 -0.03125 -0.06156 1 54 1 -0.11927 -0.06843 0.28717 0.21424 0.77650 2 54 1 -0.06424 -0.03221 0.19509 0.06938 0.29915 3 54 1 -0.08745 -0.03876 0.42278 -0.10420 -0.15824 1 55 1 -0.00766 -0.00359 -0.05401 0.02376 0.12060 2 55 1 -0.00253 0.00030 -0.00233 0.00440 0.00855 3 55 1 -0.00015 -0.00481 0.07088 -0.00289 -0.05018 1 56 8 0.00133 -0.00162 0.00844 0.00104 -0.00554 2 56 8 0.00126 0.00360 -0.02309 0.00073 0.00410 3 56 8 -0.00053 0.00101 -0.01025 0.00195 0.00586 1 57 8 0.00029 0.00001 0.00000 -0.00087 -0.00120 2 57 8 0.00019 0.00021 0.00016 -0.00152 -0.00256 3 57 8 0.00051 0.00011 0.00025 -0.00040 -0.00246 1 58 1 0.00250 0.00041 0.00709 0.00454 -0.01459 2 58 1 0.00265 0.00019 -0.00008 0.00313 -0.00786 3 58 1 0.00143 -0.00003 -0.00186 0.00054 -0.00221 1 59 8 0.00041 0.00010 0.00255 -0.00030 -0.00553 2 59 8 -0.00013 -0.00007 -0.00629 -0.00087 0.00563 3 59 8 0.00211 0.00096 -0.01505 -0.00122 0.00464 1 60 1 0.00209 0.00085 -0.00605 -0.00177 -0.00535 2 60 1 0.02568 0.00959 -0.08024 -0.00809 -0.03754 3 60 1 0.00100 0.00028 -0.00580 0.00052 0.00294 1 61 8 -0.00201 0.00040 0.01092 -0.00050 -0.00467 2 61 8 0.00233 0.00212 -0.01240 -0.00235 -0.00327 3 61 8 0.00351 -0.00076 -0.01293 0.00080 -0.00025 1 62 1 -0.02542 -0.00828 0.11622 -0.00068 -0.01506 2 62 1 -0.05862 -0.00268 0.24533 0.00150 0.02150 3 62 1 -0.05000 -0.00963 0.21678 0.00102 0.00050 1 63 6 0.00779 -0.01073 0.02444 0.00012 -0.00332 2 63 6 0.00743 -0.00762 0.02155 -0.00191 -0.00892 3 63 6 -0.01504 0.01771 -0.05901 0.00609 0.01810 1 64 8 -0.00321 0.00338 -0.00893 0.00053 0.00296 2 64 8 -0.00862 0.00975 -0.02516 0.00194 0.00797 3 64 8 0.00767 -0.00846 0.02560 -0.00221 -0.00802 1 65 8 -0.00115 0.00149 -0.00092 -0.00060 -0.00121 2 65 8 0.00127 -0.00276 0.00165 0.00091 0.00424 3 65 8 0.00164 -0.00188 0.00465 -0.00044 -0.00077 1 66 6 0.00074 -0.00091 0.00304 -0.00027 -0.00094 2 66 6 0.00639 -0.00781 0.02212 -0.00138 -0.00505 3 66 6 -0.00259 0.00232 -0.00704 0.00105 0.00378 1 67 1 0.00646 -0.00607 0.01660 -0.00344 -0.01177 2 67 1 -0.00058 0.00444 -0.01922 0.00111 0.00067 3 67 1 0.00000 0.00310 -0.01413 -0.00092 -0.00463 1 68 1 -0.00454 0.00470 -0.01473 0.00304 0.01179 2 68 1 -0.02473 0.02783 -0.08775 0.00507 0.01710 3 68 1 0.00542 -0.00685 0.02163 -0.00122 -0.00436 1 69 1 -0.00692 0.00850 -0.02521 0.00179 0.00614 2 69 1 -0.01226 0.01672 -0.05243 0.00193 0.00513 3 69 1 0.00923 -0.00724 0.01988 -0.00660 -0.02508 141 142 143 144 145 A A A A A Frequencies --- 1363.9681 1382.6292 1386.6486 1393.4062 1401.8705 Reduced masses --- 1.3287 1.3323 1.3751 1.5781 1.3040 Force constants --- 1.4565 1.5006 1.5579 1.8053 1.5099 IR Intensities --- 7.7429 49.5825 21.3899 47.2337 1.1489 Coord Atom Element: 1 1 6 -0.00377 -0.03478 -0.01120 0.13346 -0.00198 2 1 6 0.00164 -0.01279 -0.00359 0.04481 -0.00045 3 1 6 0.00466 0.00497 0.00212 -0.02145 0.00036 1 2 6 0.00292 0.04394 0.00975 -0.04007 -0.00812 2 2 6 -0.00139 -0.00878 -0.00136 -0.04897 0.00319 3 2 6 0.00485 -0.06090 -0.00111 -0.08543 0.01795 1 3 6 0.00175 -0.04346 -0.00600 0.01509 0.00819 2 3 6 0.01095 0.01093 0.00109 0.06148 -0.00562 3 3 6 -0.01222 0.03269 0.00215 0.00315 -0.00413 1 4 6 0.01428 0.00795 0.00429 -0.02853 -0.00227 2 4 6 -0.00811 0.02900 0.00308 -0.02197 -0.00483 3 4 6 -0.00040 0.00828 0.00153 -0.00620 -0.00205 1 5 6 -0.00084 0.00598 0.00220 -0.03355 0.00162 2 5 6 0.00064 0.00034 0.00099 -0.02450 0.00188 3 5 6 0.00107 0.00201 0.00103 -0.02415 0.00110 1 6 1 -0.02410 0.10880 0.00853 -0.00922 -0.01845 2 6 1 0.01479 -0.06775 -0.00005 -0.01654 0.01743 3 6 1 0.01957 -0.03242 -0.01674 0.20450 -0.01202 1 7 1 -0.10282 0.11481 -0.00369 0.05151 -0.01077 2 7 1 0.06697 -0.20764 -0.02278 0.18954 0.02582 3 7 1 -0.00664 -0.01278 -0.00389 0.04106 0.00141 1 8 1 -0.00513 -0.01166 -0.00321 0.03005 0.00128 2 8 1 -0.02021 -0.05691 -0.01896 0.22094 -0.00246 3 8 1 -0.02759 -0.09159 -0.02981 0.34523 -0.00337 1 9 1 -0.02257 -0.21760 -0.02822 0.35169 0.04920 2 9 1 -0.00939 0.04893 -0.01338 0.43290 -0.02529 3 9 1 0.01192 0.28202 0.00666 0.55648 -0.09118 1 10 8 0.00113 0.01178 0.00369 -0.05083 0.00131 2 10 8 0.00019 0.00861 0.00258 -0.04194 0.00020 3 10 8 -0.00185 0.00623 -0.00050 0.01976 -0.00246 1 11 8 -0.00076 -0.02561 -0.00682 0.00114 0.00217 2 11 8 -0.00004 0.00618 0.00359 0.01063 0.00076 3 11 8 -0.00057 -0.00455 -0.00255 0.00701 -0.00157 1 12 8 -0.00326 0.00924 0.00093 -0.00816 -0.00179 2 12 8 -0.00332 0.00016 -0.00081 -0.00625 0.00035 3 12 8 -0.00102 -0.00142 -0.00028 -0.00799 0.00014 1 13 1 0.02692 -0.02581 -0.00150 0.09499 0.00196 2 13 1 -0.03746 0.03170 0.00013 -0.10965 -0.00333 3 13 1 0.02997 -0.01865 0.00131 0.07178 0.00258 1 14 8 -0.00012 -0.00609 -0.00119 0.01121 0.00079 2 14 8 -0.00087 0.00213 0.00045 -0.00693 0.00017 3 14 8 0.00431 -0.01631 -0.00196 0.01501 0.00210 1 15 1 -0.00720 0.05466 0.00805 -0.05453 -0.00806 2 15 1 0.01694 -0.11348 -0.01567 0.11516 0.01635 3 15 1 -0.00892 0.05969 0.00803 -0.06373 -0.00835 1 16 6 0.00022 0.00386 0.00159 -0.01776 0.00050 2 16 6 -0.00092 0.00556 0.00214 -0.01936 0.00034 3 16 6 -0.00164 0.01085 0.00455 -0.04678 0.00132 1 17 8 -0.00013 -0.00031 0.00002 0.00034 0.00007 2 17 8 0.00015 -0.00120 -0.00036 0.00434 -0.00006 3 17 8 0.00045 -0.00564 -0.00268 0.02588 -0.00091 1 18 8 -0.00003 0.00159 0.00031 -0.00525 0.00003 2 18 8 0.00015 0.00138 0.00027 -0.00550 0.00008 3 18 8 0.00024 -0.00115 -0.00040 0.00538 -0.00016 1 19 6 0.00025 -0.00049 0.00023 0.00327 -0.00032 2 19 6 0.00025 -0.00100 -0.00030 0.00511 -0.00031 3 19 6 -0.00042 0.00244 0.00114 -0.01171 0.00050 1 20 1 -0.00141 0.00620 -0.00245 -0.02283 0.00154 2 20 1 -0.00139 0.00587 0.00154 -0.02736 0.00106 3 20 1 0.00240 -0.01011 -0.00434 0.04979 -0.00177 1 21 1 0.00004 0.00007 -0.00022 0.00177 -0.00021 2 21 1 -0.00109 0.00771 -0.00025 -0.02023 0.00076 3 21 1 0.00122 -0.00689 -0.00363 0.02392 -0.00065 1 22 1 -0.00107 0.00036 -0.00074 -0.00171 0.00063 2 22 1 -0.00126 -0.00089 0.00080 -0.00756 0.00043 3 22 1 0.00046 0.00140 0.00119 -0.00557 -0.00007 1 23 6 0.00416 -0.00275 0.01822 -0.00699 -0.02350 2 23 6 -0.00152 -0.04161 -0.00312 -0.01106 0.01895 3 23 6 0.00269 -0.00238 0.01266 -0.00677 -0.00512 1 24 6 -0.00324 0.00891 -0.00662 0.00236 -0.00072 2 24 6 0.00230 -0.03657 0.05187 -0.00557 -0.03727 3 24 6 0.00558 -0.01516 0.06823 0.00258 -0.03329 1 25 6 -0.00317 -0.00955 -0.01077 -0.00233 -0.00911 2 25 6 0.00227 0.01581 0.00588 0.00331 0.02657 3 25 6 -0.00799 -0.02459 -0.09915 -0.01485 -0.01695 1 26 6 -0.01563 0.00441 -0.09006 -0.01041 -0.00118 2 26 6 0.00495 -0.01492 0.01917 0.00474 0.00550 3 26 6 0.00264 0.01612 0.03057 0.01302 0.00434 1 27 6 0.00493 0.07211 0.02938 0.00648 -0.00644 2 27 6 0.00185 0.04116 0.00555 0.00266 -0.01566 3 27 6 0.00329 -0.04806 0.00405 0.00569 0.00739 1 28 1 -0.01364 -0.12827 -0.10095 0.02952 0.12341 2 28 1 -0.00262 0.03835 -0.00599 0.04167 -0.05562 3 28 1 -0.00586 -0.03439 -0.04460 0.03167 0.03706 1 29 1 0.01800 0.00419 -0.04278 0.00177 0.05963 2 29 1 0.00296 -0.00547 -0.02889 -0.00523 0.01988 3 29 1 0.00321 0.18735 0.21999 0.06647 0.11471 1 30 1 0.10294 0.02101 0.62837 0.01561 0.07263 2 30 1 -0.02176 0.07022 -0.12619 -0.08022 -0.02896 3 30 1 -0.00552 0.04869 -0.01430 -0.01837 -0.00725 1 31 1 -0.00827 -0.44971 -0.08518 -0.02308 0.08714 2 31 1 -0.03805 -0.27038 -0.17681 -0.03904 0.08226 3 31 1 -0.02236 0.50387 -0.01817 0.00788 -0.03875 1 32 1 0.06947 -0.16148 0.21355 -0.02634 0.05255 2 32 1 -0.09284 0.29909 -0.45329 0.03377 0.24589 3 32 1 -0.00915 0.11140 -0.14865 0.01101 0.23950 1 33 8 0.00002 -0.00072 0.00141 0.00049 0.00097 2 33 8 0.00472 -0.00767 0.00598 -0.00034 -0.00773 3 33 8 -0.00229 0.01345 -0.01694 0.00071 0.00440 1 34 8 -0.00906 0.01170 -0.01905 0.00091 -0.00477 2 34 8 0.00265 0.00934 -0.01086 0.00165 0.00429 3 34 8 -0.00877 -0.00179 -0.00066 -0.00070 0.00138 1 35 8 0.00157 0.00090 0.00549 0.00095 0.00223 2 35 8 -0.00392 0.00058 -0.01684 -0.00140 -0.01184 3 35 8 0.00193 0.00256 0.02142 0.00268 0.00583 1 36 1 0.01582 0.02124 0.12852 0.01655 0.06167 2 36 1 0.02510 0.03446 0.20979 0.02687 0.10027 3 36 1 -0.03218 -0.02850 -0.19121 -0.02413 -0.10186 1 37 8 0.00090 -0.00223 0.00630 0.00288 -0.00117 2 37 8 -0.00195 -0.00468 -0.00921 -0.00101 -0.00065 3 37 8 -0.00007 -0.00302 -0.00131 -0.00587 0.00154 1 38 1 0.01238 0.02568 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68 1 0.01001 -0.01143 -0.02840 -0.00251 0.00887 3 68 1 0.00084 0.00118 0.00731 0.00405 -0.00255 1 69 1 0.00109 -0.00212 -0.00671 -0.00309 -0.00212 2 69 1 0.00728 -0.00719 -0.01622 -0.00466 0.00081 3 69 1 0.01300 -0.00637 -0.00217 0.01023 0.01322 151 152 153 154 155 A A A A A Frequencies --- 1435.6870 1443.1684 1445.0742 1452.6038 1453.9635 Reduced masses --- 1.3229 1.4635 1.2961 1.4064 1.4555 Force constants --- 1.6065 1.7959 1.5946 1.7485 1.8129 IR Intensities --- 24.2567 45.5205 60.9434 25.6396 42.2121 Coord Atom Element: 1 1 6 -0.01417 -0.00186 -0.00089 -0.01640 -0.04219 2 1 6 -0.00537 -0.00160 -0.00463 -0.00410 -0.01115 3 1 6 0.00026 -0.00137 -0.00689 0.00480 0.01139 1 2 6 -0.03580 0.00008 0.01636 -0.01430 -0.02958 2 2 6 0.00303 0.00215 0.00932 -0.00313 -0.00651 3 2 6 0.04809 -0.00493 -0.03900 0.01301 0.01268 1 3 6 0.05536 0.01844 0.06341 -0.00548 -0.00592 2 3 6 -0.01073 -0.00095 -0.00220 0.00465 0.01498 3 3 6 0.02955 0.02100 0.08221 -0.00216 0.01475 1 4 6 -0.03953 -0.00886 -0.01925 -0.02801 -0.07847 2 4 6 -0.02969 0.00141 0.02381 -0.03921 -0.09847 3 4 6 -0.02181 -0.00216 0.00287 -0.02376 -0.06269 1 5 6 0.01416 0.00158 -0.00079 0.01504 0.03937 2 5 6 0.01270 0.00132 -0.00087 0.01154 0.02958 3 5 6 0.00509 0.00066 0.00022 0.00343 0.00829 1 6 1 -0.11628 -0.06631 -0.27276 0.10924 0.24800 2 6 1 0.23338 0.12330 0.48074 -0.09623 -0.16785 3 6 1 -0.19886 -0.09403 -0.35014 0.01749 -0.01966 1 7 1 0.10108 0.04261 0.13818 0.05950 0.19524 2 7 1 0.12609 -0.00730 -0.10439 0.15673 0.39044 3 7 1 0.02521 0.00533 0.01111 0.01893 0.05297 1 8 1 0.01571 0.00223 0.00152 0.01451 0.03915 2 8 1 -0.00435 0.00140 0.00925 -0.01250 -0.02916 3 8 1 -0.00434 0.00360 0.02002 -0.02078 -0.04766 1 9 1 0.33391 0.01271 -0.07315 0.08561 0.14133 2 9 1 0.00339 0.00525 0.01520 0.00946 0.03264 3 9 1 -0.29951 -0.01162 0.05343 -0.05679 -0.07107 1 10 8 0.00988 0.00076 -0.00180 0.00884 0.02153 2 10 8 -0.00418 0.00012 0.00162 0.00150 0.00581 3 10 8 -0.00755 0.00044 0.00461 -0.00259 -0.00387 1 11 8 -0.02022 -0.00194 -0.00111 -0.00373 -0.00243 2 11 8 0.02234 -0.00015 -0.00879 0.00456 0.00235 3 11 8 -0.01277 0.00138 0.01049 -0.00404 -0.00472 1 12 8 -0.02362 -0.01109 -0.04189 0.00523 0.00597 2 12 8 -0.00576 -0.00419 -0.01694 0.00404 0.00752 3 12 8 -0.01618 -0.00925 -0.03596 0.00420 0.00363 1 13 1 0.11832 0.06454 0.25026 -0.03510 -0.04269 2 13 1 -0.16550 -0.08955 -0.34666 0.04922 0.06235 3 13 1 0.13245 0.07056 0.27174 -0.03564 -0.04208 1 14 8 0.00863 0.00068 -0.00216 0.00989 0.02582 2 14 8 -0.00043 -0.00017 -0.00020 -0.00099 -0.00279 3 14 8 0.01207 -0.00006 -0.00716 0.01389 0.03502 1 15 1 -0.05332 0.00044 0.03458 -0.06753 -0.17078 2 15 1 0.11210 0.00265 -0.05289 0.12716 0.32383 3 15 1 -0.06106 -0.00317 0.01974 -0.06311 -0.16193 1 16 6 0.00277 0.00012 -0.00041 0.00171 0.00375 2 16 6 0.00245 -0.00018 -0.00118 0.00086 0.00093 3 16 6 0.00648 -0.00085 -0.00560 0.00580 0.01261 1 17 8 0.00048 -0.00012 -0.00060 -0.00013 -0.00091 2 17 8 -0.00037 0.00007 0.00041 -0.00044 -0.00095 3 17 8 -0.00457 0.00064 0.00415 -0.00339 -0.00668 1 18 8 0.00034 0.00019 0.00040 0.00102 0.00304 2 18 8 0.00053 0.00025 0.00060 0.00115 0.00345 3 18 8 -0.00079 0.00006 0.00066 -0.00126 -0.00328 1 19 6 0.00089 -0.00019 -0.00091 -0.00075 -0.00325 2 19 6 0.00006 0.00011 0.00053 -0.00120 -0.00354 3 19 6 0.00055 -0.00038 -0.00157 0.00158 0.00461 1 20 1 -0.00781 0.00351 0.01481 0.00382 0.02007 2 20 1 0.00160 -0.00040 -0.00246 0.00324 0.00766 3 20 1 -0.00628 0.00250 0.01215 -0.00646 -0.01121 1 21 1 0.00001 0.00029 0.00089 -0.00008 -0.00057 2 21 1 -0.00879 0.00267 0.01233 0.00451 0.02319 3 21 1 0.00772 0.00114 0.00026 -0.00315 -0.01982 1 22 1 -0.01347 0.00021 0.00635 0.00149 0.01926 2 22 1 0.00103 -0.00267 -0.01076 0.00276 0.00349 3 22 1 0.00698 -0.00018 -0.00337 -0.00010 -0.00718 1 23 6 0.00746 0.00161 0.00435 0.00496 0.00699 2 23 6 0.00414 -0.00134 -0.00304 -0.01165 -0.00627 3 23 6 0.01655 0.00078 -0.00019 0.00034 0.00649 1 24 6 -0.00984 -0.00286 -0.00202 -0.01506 -0.00040 2 24 6 0.00943 0.00251 0.00116 0.01339 -0.00001 3 24 6 -0.00153 -0.00475 -0.00639 -0.01719 -0.00494 1 25 6 0.01169 -0.01136 -0.00470 -0.03825 0.01173 2 25 6 -0.01869 0.00242 0.01093 0.00601 0.00899 3 25 6 -0.01005 0.01230 0.01622 0.03920 0.00567 1 26 6 0.00532 0.00800 0.00512 0.02306 0.00256 2 26 6 0.03962 -0.00479 -0.03423 -0.00214 -0.04182 3 26 6 0.06482 -0.00591 -0.04431 0.00030 -0.05181 1 27 6 0.04230 0.00090 -0.00921 0.00953 0.01527 2 27 6 -0.01155 0.00371 0.02015 0.00573 0.02866 3 27 6 -0.04805 -0.00460 0.00467 -0.01458 -0.01474 1 28 1 -0.10187 -0.01540 -0.01365 -0.04656 -0.06206 2 28 1 -0.07606 -0.00046 0.00493 0.02018 -0.02785 3 28 1 -0.06751 -0.00763 -0.00671 -0.01284 -0.03698 1 29 1 0.01924 0.04651 -0.02169 0.15821 -0.09129 2 29 1 -0.02567 0.01515 0.02095 0.04969 0.00468 3 29 1 0.06327 -0.06830 -0.08048 -0.21989 -0.01360 1 30 1 -0.28563 -0.01368 0.14825 -0.11072 0.20413 2 30 1 -0.31384 0.04523 0.27220 0.02349 0.35604 3 30 1 -0.07091 0.01247 0.07154 0.00854 0.09793 1 31 1 -0.22644 -0.01908 0.01499 -0.07929 -0.11470 2 31 1 -0.09654 -0.00132 0.00671 -0.02603 -0.06323 3 31 1 0.32417 0.02426 -0.05778 0.10396 0.09402 1 32 1 0.10135 0.00964 0.03065 0.07954 0.06239 2 32 1 -0.07620 -0.01065 -0.00868 -0.06968 -0.01290 3 32 1 0.02230 -0.00549 0.01125 -0.00630 0.03352 1 33 8 0.00083 0.00078 0.00007 0.00302 -0.00080 2 33 8 0.00113 0.00064 0.00132 0.00306 0.00187 3 33 8 0.00013 0.00100 0.00096 0.00309 0.00116 1 34 8 -0.00507 0.00143 -0.00072 0.00394 -0.00571 2 34 8 -0.00261 -0.00392 -0.00098 -0.00687 -0.00059 3 34 8 0.00161 0.00357 0.00055 0.00401 0.00103 1 35 8 -0.00215 0.00196 0.00129 0.00874 -0.00256 2 35 8 0.01099 -0.00596 -0.00730 -0.02138 0.00096 3 35 8 -0.00356 0.00067 0.00095 0.00252 -0.00050 1 36 1 -0.05370 0.01914 0.03418 0.08247 0.00121 2 36 1 -0.08657 0.03012 0.05449 0.12894 0.00301 3 36 1 0.08156 -0.03860 -0.05200 -0.14376 0.00418 1 37 8 -0.00043 -0.00071 -0.00094 -0.00155 -0.00094 2 37 8 -0.01246 0.00145 0.00906 0.00088 0.01114 3 37 8 -0.03718 0.00389 0.02699 0.00060 0.03559 1 38 1 0.16231 -0.02214 -0.12352 -0.02013 -0.17720 2 38 1 0.30478 -0.04185 -0.24658 -0.02480 -0.33814 3 38 1 0.07112 -0.00993 -0.05406 -0.00997 -0.07871 1 39 6 -0.00252 0.00041 0.00120 0.00139 0.00043 2 39 6 -0.00713 -0.00039 -0.00016 0.00495 0.00182 3 39 6 -0.00290 -0.00038 -0.00019 0.00150 0.00170 1 40 8 0.00367 0.00060 -0.00006 -0.00059 -0.00106 2 40 8 0.00320 0.00019 -0.00035 -0.00115 -0.00140 3 40 8 0.00157 0.00007 -0.00022 -0.00057 -0.00101 1 41 8 -0.00083 -0.00078 -0.00201 -0.00021 -0.00092 2 41 8 0.00073 0.00006 0.00011 -0.00058 -0.00038 3 41 8 0.00064 0.00013 0.00006 0.00009 0.00006 1 42 6 -0.00207 0.00037 0.00015 0.00188 0.00153 2 42 6 -0.00136 -0.00001 0.00008 0.00079 0.00028 3 42 6 -0.00113 -0.00054 -0.00001 -0.00047 -0.00048 1 43 1 0.00061 -0.00564 0.00023 -0.00892 -0.00795 2 43 1 0.00614 -0.00046 -0.00118 -0.00815 -0.00304 3 43 1 -0.00272 -0.00155 0.00038 0.00021 -0.00121 1 44 1 0.00393 -0.00207 -0.00074 -0.01097 -0.00127 2 44 1 -0.00467 0.00014 0.00026 0.00389 0.00006 3 44 1 0.00832 0.00462 0.00072 0.00630 0.00718 1 45 1 0.00247 -0.00202 0.00034 -0.00709 -0.00159 2 45 1 0.01261 0.00183 -0.00036 -0.00434 0.00229 3 45 1 0.00994 0.00340 -0.00062 0.00024 0.00346 1 46 6 0.00134 -0.01684 0.00446 -0.00119 0.00132 2 46 6 -0.00183 0.03112 -0.00813 -0.00909 0.00171 3 46 6 -0.00033 -0.00435 0.00196 0.01490 -0.00470 1 47 6 -0.00726 0.01318 0.00233 0.03739 -0.01213 2 47 6 0.00233 0.03878 -0.01351 -0.04961 0.01553 3 47 6 -0.00265 -0.09941 0.03148 0.09265 -0.02771 1 48 6 0.00975 -0.12272 0.02052 -0.03365 0.01108 2 48 6 -0.00491 0.01540 0.00036 0.03884 -0.01486 3 48 6 0.00465 -0.03353 0.00150 -0.05272 0.01683 1 49 6 -0.00824 0.05668 -0.00895 0.00236 -0.00157 2 49 6 0.00000 -0.00215 -0.00047 -0.01636 0.00676 3 49 6 0.01267 -0.00099 -0.00712 -0.05014 0.02175 1 50 6 0.00423 -0.01476 0.00200 -0.00267 0.00245 2 50 6 0.00060 -0.00415 0.00332 0.01321 -0.00287 3 50 6 -0.00128 -0.01835 0.00519 0.00663 -0.00232 1 51 1 -0.01373 0.10197 -0.02374 0.00800 -0.00881 2 51 1 0.01162 -0.07089 0.01540 -0.02384 0.01267 3 51 1 0.00039 0.00086 -0.00532 -0.04379 0.01280 1 52 1 -0.00249 0.26150 -0.05482 0.00560 0.00336 2 52 1 0.01620 -0.04377 -0.00135 -0.12332 0.04664 3 52 1 -0.01271 0.20953 -0.03977 0.05017 -0.01858 1 53 1 -0.02708 0.02760 0.02025 0.30189 -0.11589 2 53 1 -0.07476 0.09226 0.02678 0.36459 -0.15247 3 53 1 -0.05058 0.09197 0.01090 0.23554 -0.10046 1 54 1 -0.01781 0.06665 -0.00784 0.01788 -0.00890 2 54 1 -0.00742 0.04691 -0.00568 0.01620 -0.00575 3 54 1 0.00300 0.12273 -0.03452 -0.03839 0.01012 1 55 1 0.04287 -0.17071 0.01730 -0.10056 0.03552 2 55 1 0.00418 -0.09081 0.02325 0.03754 -0.00921 3 55 1 0.00040 0.45025 -0.13412 -0.35146 0.10096 1 56 8 -0.00027 0.01355 -0.00373 -0.00622 0.00153 2 56 8 0.00011 -0.02339 0.00673 0.01804 -0.00535 3 56 8 0.00111 0.00360 -0.00210 -0.01201 0.00387 1 57 8 0.00008 -0.01103 0.00311 0.00675 -0.00200 2 57 8 -0.00152 -0.02411 0.00783 0.02284 -0.00699 3 57 8 0.00006 0.02867 -0.00802 -0.01835 0.00548 1 58 1 0.00520 0.33008 -0.09515 -0.22864 0.06908 2 58 1 0.00253 0.18929 -0.05352 -0.12260 0.03709 3 58 1 0.00067 0.05430 -0.01508 -0.03275 0.00987 1 59 8 -0.00217 0.03056 -0.00504 0.00965 -0.00320 2 59 8 0.00243 -0.03019 0.00489 -0.01090 0.00372 3 59 8 -0.00192 0.01616 -0.00200 0.01158 -0.00395 1 60 1 -0.00446 0.06896 -0.01196 0.01853 -0.00631 2 60 1 -0.03865 0.52438 -0.08776 0.15888 -0.05367 3 60 1 0.00087 -0.02411 0.00482 -0.00111 0.00030 1 61 8 0.00397 -0.00895 -0.00040 -0.00987 0.00331 2 61 8 0.00170 -0.00238 -0.00038 -0.00518 0.00190 3 61 8 -0.00912 0.01664 0.00189 0.03881 -0.01616 1 62 1 0.01471 -0.06530 0.00725 -0.07961 0.04063 2 62 1 0.08709 -0.18115 -0.01445 -0.35289 0.14251 3 62 1 0.04934 -0.12863 -0.00130 -0.21506 0.09280 1 63 6 0.00046 -0.00158 -0.00048 -0.00092 0.00039 2 63 6 0.00038 -0.00529 0.00082 0.00085 -0.00020 3 63 6 -0.00026 0.00552 -0.00040 -0.00483 0.00156 1 64 8 -0.00006 -0.00033 0.00031 0.00008 -0.00002 2 64 8 -0.00010 -0.00057 0.00080 -0.00035 0.00015 3 64 8 0.00011 -0.00012 -0.00052 0.00061 -0.00024 1 65 8 -0.00012 0.00132 -0.00019 0.00012 -0.00012 2 65 8 0.00023 -0.00184 0.00028 0.00030 0.00004 3 65 8 0.00018 -0.00232 0.00043 0.00078 -0.00020 1 66 6 -0.00003 -0.00109 -0.00020 -0.00045 0.00019 2 66 6 0.00064 -0.00598 0.00050 0.00023 -0.00014 3 66 6 -0.00002 0.00106 -0.00029 -0.00080 0.00021 1 67 1 0.00147 -0.01670 0.00566 0.00653 -0.00199 2 67 1 -0.00365 0.05093 -0.00947 -0.00167 0.00001 3 67 1 -0.00106 0.01819 -0.00027 0.00509 -0.00186 1 68 1 -0.00020 0.02163 -0.00161 0.00133 -0.00128 2 68 1 -0.00201 0.02141 -0.00146 -0.00095 0.00054 3 68 1 0.00059 -0.01191 0.00050 -0.00124 0.00057 1 69 1 -0.00131 0.01252 -0.00276 -0.00219 0.00084 2 69 1 -0.00272 0.02331 -0.00494 -0.00307 0.00146 3 69 1 0.00062 -0.02377 0.00528 0.00545 -0.00085 156 157 158 159 160 A A A A A Frequencies --- 1463.2966 1464.1736 1485.7689 1504.5838 1513.6003 Reduced masses --- 1.5475 1.5412 1.2767 1.1935 1.1825 Force constants --- 1.9523 1.9466 1.6605 1.5919 1.5962 IR Intensities --- 4.8395 50.6104 26.8651 4.1478 7.8377 Coord Atom Element: 1 1 6 0.05159 0.03655 -0.00105 -0.00017 0.01145 2 1 6 0.01927 0.01377 -0.00046 -0.00009 0.00432 3 1 6 -0.00703 -0.00485 0.00008 -0.00003 0.00102 1 2 6 -0.06993 -0.05363 0.00448 -0.00066 -0.00027 2 2 6 -0.00535 -0.00451 0.00099 -0.00011 0.00002 3 2 6 0.07065 0.05474 -0.00204 0.00040 0.00049 1 3 6 0.02090 0.01549 -0.00164 0.00011 0.00058 2 3 6 -0.02051 -0.01496 0.00008 0.00005 0.00109 3 3 6 -0.05640 -0.04210 0.00045 -0.00010 0.00002 1 4 6 0.04955 0.03428 0.00063 -0.00011 0.00289 2 4 6 0.05153 0.03484 0.00034 -0.00010 -0.00005 3 4 6 0.03656 0.02508 0.00035 -0.00009 -0.00179 1 5 6 -0.02963 -0.02059 0.00012 0.00005 -0.00286 2 5 6 -0.01797 -0.01213 -0.00014 0.00010 0.00773 3 5 6 -0.00300 -0.00169 -0.00020 0.00009 0.01175 1 6 1 -0.15513 -0.10776 0.00267 0.00023 -0.00241 2 6 1 -0.00774 -0.01180 -0.00088 -0.00049 0.00420 3 6 1 0.17690 0.13154 -0.00377 0.00077 -0.00116 1 7 1 -0.18191 -0.13005 -0.00136 0.00031 -0.01702 2 7 1 -0.19110 -0.12853 -0.00124 0.00025 -0.01525 3 7 1 -0.03618 -0.02525 -0.00025 0.00005 -0.00714 1 8 1 -0.02337 -0.01616 -0.00019 0.00000 -0.00742 2 8 1 0.03917 0.02744 -0.00086 -0.00021 -0.01377 3 8 1 0.06551 0.04608 -0.00178 -0.00027 -0.01515 1 9 1 0.35848 0.28077 -0.01596 0.00195 0.01002 2 9 1 0.03559 0.02727 -0.00417 0.00040 0.00497 3 9 1 -0.23929 -0.18851 0.00576 -0.00097 0.00203 1 10 8 -0.01365 -0.00905 -0.00011 0.00016 -0.00208 2 10 8 -0.01357 -0.01000 0.00011 0.00000 -0.00154 3 10 8 -0.00447 -0.00369 0.00004 -0.00007 -0.00002 1 11 8 -0.00006 -0.00145 -0.00091 0.00025 -0.00072 2 11 8 0.01416 0.01185 0.00042 -0.00002 0.00027 3 11 8 -0.01698 -0.01325 0.00046 -0.00020 0.00026 1 12 8 0.00438 0.00356 0.00030 0.00002 -0.00081 2 12 8 0.00211 0.00180 -0.00017 0.00001 -0.00026 3 12 8 0.00936 0.00717 0.00018 -0.00002 -0.00047 1 13 1 -0.03881 -0.03093 -0.00151 -0.00021 0.00693 2 13 1 0.05584 0.04414 0.00153 0.00012 -0.00795 3 13 1 -0.05024 -0.03878 -0.00116 0.00016 0.00497 1 14 8 -0.01470 -0.01003 -0.00014 0.00004 -0.00059 2 14 8 0.00229 0.00162 -0.00002 0.00000 -0.00039 3 14 8 -0.01770 -0.01194 -0.00012 0.00002 -0.00052 1 15 1 0.08845 0.05957 0.00079 -0.00024 0.00144 2 15 1 -0.17017 -0.11518 -0.00123 0.00026 -0.00302 3 15 1 0.08629 0.05867 0.00051 -0.00007 0.00097 1 16 6 -0.00549 -0.00386 0.00014 0.00009 -0.01869 2 16 6 -0.00642 -0.00463 0.00039 0.00012 -0.03074 3 16 6 -0.01858 -0.01336 0.00084 0.00013 -0.04345 1 17 8 -0.00003 0.00001 0.00011 0.00003 -0.01059 2 17 8 0.00169 0.00123 -0.00015 0.00003 -0.01413 3 17 8 0.00945 0.00668 -0.00042 -0.00016 0.04880 1 18 8 -0.00244 -0.00174 0.00002 -0.00004 0.01095 2 18 8 -0.00244 -0.00173 -0.00002 -0.00003 0.01095 3 18 8 0.00294 0.00213 -0.00010 0.00002 -0.00337 1 19 6 0.00013 0.00013 0.00031 -0.00002 -0.01793 2 19 6 0.00308 0.00226 -0.00008 0.00003 -0.07233 3 19 6 -0.00315 -0.00247 0.00001 -0.00006 0.05246 1 20 1 -0.00281 -0.00150 -0.00236 0.00031 0.13939 2 20 1 -0.01051 -0.00759 0.00095 -0.00010 0.22212 3 20 1 0.02553 0.01870 -0.00330 0.00045 -0.55388 1 21 1 -0.00132 -0.00076 0.00009 0.00004 0.03065 2 21 1 -0.00877 -0.00639 -0.00214 -0.00005 0.38212 3 21 1 -0.00294 -0.00003 0.00228 0.00086 -0.25103 1 22 1 0.01221 0.00685 -0.00310 -0.00072 0.19275 2 22 1 -0.01568 -0.01206 0.00317 -0.00070 0.58551 3 22 1 -0.00592 -0.00339 0.00118 0.00038 -0.13420 1 23 6 0.00558 0.00384 0.00243 -0.00039 0.00012 2 23 6 -0.00460 -0.01020 -0.00107 -0.00059 -0.00014 3 23 6 0.00997 0.00446 0.00056 -0.00067 0.00011 1 24 6 0.00566 -0.01749 0.02093 -0.00542 -0.00006 2 24 6 -0.00036 0.00903 0.00490 0.00265 0.00018 3 24 6 0.00330 -0.02113 0.01125 -0.00170 0.00005 1 25 6 0.01096 -0.02100 -0.10777 0.00436 0.00016 2 25 6 0.00119 0.01065 0.02601 -0.00111 -0.00046 3 25 6 0.00096 0.02413 0.04245 -0.00077 -0.00007 1 26 6 0.00347 0.01618 0.02980 -0.00168 -0.00034 2 26 6 -0.02620 -0.01614 0.00065 0.00013 0.00132 3 26 6 -0.03124 -0.01503 0.01416 -0.00003 0.00098 1 27 6 0.02829 0.02292 -0.00368 0.00026 0.00054 2 27 6 0.02014 0.01436 -0.00636 0.00041 0.00004 3 27 6 -0.02533 -0.02349 -0.00455 0.00052 -0.00072 1 28 1 -0.07242 -0.06152 -0.01163 0.00062 -0.00145 2 28 1 -0.04244 -0.01271 0.02379 0.00215 -0.00020 3 28 1 -0.04385 -0.02937 0.00323 0.00085 -0.00074 1 29 1 -0.07115 0.07186 0.29696 -0.00921 0.00119 2 29 1 -0.00577 0.03679 0.09591 -0.00233 -0.00050 3 29 1 0.01229 -0.13284 -0.27913 0.00147 0.00069 1 30 1 0.11922 0.01216 -0.13581 0.00657 -0.00522 2 30 1 0.24175 0.14514 -0.06590 0.00028 -0.00453 3 30 1 0.06899 0.04475 -0.01090 0.00005 -0.00131 1 31 1 -0.17077 -0.14595 -0.00013 0.00010 -0.00150 2 31 1 -0.08393 -0.06165 0.02732 -0.00186 -0.00191 3 31 1 0.18907 0.17626 0.03579 -0.00229 0.00010 1 32 1 0.00877 0.13636 -0.16768 0.01616 0.00091 2 32 1 -0.01101 -0.05303 -0.01527 -0.00569 -0.00123 3 32 1 -0.00589 0.05468 -0.16226 0.00988 -0.00027 1 33 8 -0.00186 0.00320 -0.00285 0.00109 0.00002 2 33 8 0.00128 0.00255 -0.00109 -0.00083 0.00001 3 33 8 -0.00003 0.00371 -0.00308 0.00045 0.00004 1 34 8 -0.00446 -0.00016 0.00981 -0.00006 -0.00010 2 34 8 0.00229 -0.00807 0.00530 -0.00121 -0.00005 3 34 8 -0.00022 0.00446 -0.00113 0.00067 0.00000 1 35 8 -0.00275 0.00504 0.02276 -0.00064 -0.00007 2 35 8 0.00616 -0.01679 -0.05522 0.00122 0.00011 3 35 8 -0.00253 0.00367 0.01605 -0.00023 0.00000 1 36 1 -0.02942 0.07999 0.31236 -0.00876 -0.00073 2 36 1 -0.04609 0.12543 0.48276 -0.01292 -0.00099 3 36 1 0.04514 -0.12265 -0.44387 0.00896 0.00084 1 37 8 -0.00040 -0.00143 -0.00128 0.00022 -0.00034 2 37 8 0.00728 0.00455 -0.00085 0.00007 -0.00114 3 37 8 0.02398 0.01389 -0.00728 0.00018 -0.00056 1 38 1 -0.13247 -0.08956 0.02479 -0.00100 0.01142 2 38 1 -0.23943 -0.15122 0.05974 -0.00112 0.00811 3 38 1 -0.06049 -0.04129 0.01027 -0.00057 0.00585 1 39 6 0.00035 0.00128 0.00015 0.00021 -0.00016 2 39 6 0.00008 0.00179 0.00115 -0.00006 0.00004 3 39 6 0.00041 0.00066 -0.00116 -0.00006 -0.00003 1 40 8 0.00013 0.00090 -0.00003 0.00073 0.00009 2 40 8 -0.00032 0.00008 -0.00017 0.00063 0.00006 3 40 8 -0.00058 0.00009 -0.00001 -0.00006 0.00000 1 41 8 -0.00094 -0.00104 0.00003 -0.00023 0.00007 2 41 8 -0.00008 -0.00022 -0.00010 -0.00002 -0.00004 3 41 8 0.00028 0.00026 0.00027 -0.00001 0.00003 1 42 6 0.00135 0.00152 0.00007 0.00211 0.00034 2 42 6 -0.00041 0.00068 -0.00031 0.00160 0.00023 3 42 6 -0.00086 -0.00082 -0.00013 -0.00014 -0.00015 1 43 1 -0.01335 -0.00686 -0.00327 -0.00863 -0.00194 2 43 1 -0.00030 -0.00810 0.00184 -0.02226 -0.00332 3 43 1 -0.00342 0.00015 -0.00130 0.00502 0.00047 1 44 1 -0.00042 -0.01409 0.00143 -0.02282 -0.00285 2 44 1 -0.00169 0.00469 -0.00108 0.00784 0.00083 3 44 1 0.01176 0.00681 0.00185 0.01096 0.00261 1 45 1 -0.00102 -0.00982 0.00046 -0.00248 -0.00035 2 45 1 0.00828 -0.00444 0.00322 -0.01254 -0.00098 3 45 1 0.00893 0.00156 0.00294 -0.01118 -0.00081 1 46 6 -0.01107 0.01571 -0.00129 0.00943 0.00004 2 46 6 0.00492 -0.00780 0.00231 0.00062 -0.00004 3 46 6 0.00834 -0.01087 -0.00377 -0.01591 0.00000 1 47 6 0.01979 -0.02615 -0.00354 -0.00026 0.00004 2 47 6 -0.02755 0.03626 0.00512 0.00382 0.00000 3 47 6 0.05054 -0.06533 -0.00545 -0.00585 -0.00004 1 48 6 -0.05279 0.06932 -0.00025 0.00160 0.00000 2 48 6 0.01491 -0.02196 -0.01519 0.00015 0.00004 3 48 6 -0.06060 0.08025 0.00227 0.00380 0.00001 1 49 6 -0.02229 0.02987 -0.00178 0.00327 0.00005 2 49 6 -0.00220 0.00415 0.01618 -0.00107 -0.00002 3 49 6 0.05772 -0.07234 0.03865 -0.00535 -0.00011 1 50 6 0.00611 -0.00674 -0.00118 0.00285 0.00006 2 50 6 -0.01232 0.01915 -0.01244 0.00330 0.00009 3 50 6 -0.01159 0.01543 -0.00203 0.00028 -0.00001 1 51 1 0.04900 -0.07099 0.01067 -0.00015 -0.00019 2 51 1 -0.04886 0.06945 -0.00604 0.00833 0.00015 3 51 1 0.00609 -0.01134 0.02352 -0.02508 -0.00020 1 52 1 0.19622 -0.25539 0.04532 -0.01278 -0.00017 2 52 1 -0.06111 0.08760 0.03656 0.00143 -0.00009 3 52 1 0.11459 -0.15376 0.00086 -0.00463 -0.00002 1 53 1 0.12764 -0.18915 -0.12642 -0.00668 0.00021 2 53 1 -0.19663 0.23142 -0.23855 0.02637 0.00062 3 53 1 -0.14715 0.17483 -0.17266 0.02171 0.00045 1 54 1 -0.01006 0.01141 -0.00382 -0.01511 -0.00020 2 54 1 -0.01075 0.01575 -0.01274 -0.00275 -0.00001 3 54 1 0.05915 -0.08187 0.01216 0.00177 0.00000 1 55 1 -0.04341 0.05896 0.01180 -0.01434 -0.00010 2 55 1 0.02198 -0.02677 0.00364 -0.00455 -0.00004 3 55 1 -0.20492 0.26178 0.00796 0.03022 0.00013 1 56 8 -0.00010 -0.00024 0.00077 -0.00084 -0.00002 2 56 8 0.01055 -0.01364 -0.00071 -0.00221 0.00000 3 56 8 -0.00822 0.01090 0.00089 0.00249 0.00001 1 57 8 0.00358 -0.00460 -0.00016 -0.00044 -0.00002 2 57 8 0.01004 -0.01303 -0.00180 -0.00072 0.00000 3 57 8 -0.00766 0.00988 0.00143 0.00104 0.00000 1 58 1 -0.09610 0.12434 0.01658 0.01161 0.00011 2 58 1 -0.04623 0.05981 0.01028 0.00490 0.00003 3 58 1 -0.01011 0.01303 0.00339 0.00080 -0.00002 1 59 8 0.01446 -0.01902 -0.00082 -0.00061 0.00000 2 59 8 -0.01389 0.01843 0.00120 0.00029 0.00000 3 59 8 0.01046 -0.01396 -0.00182 -0.00019 0.00001 1 60 1 0.02922 -0.03862 -0.00232 -0.00091 0.00002 2 60 1 0.22704 -0.29957 -0.01368 -0.00630 0.00004 3 60 1 -0.00650 0.00850 0.00055 0.00005 -0.00004 1 61 8 0.00742 -0.01011 -0.00254 -0.00080 -0.00002 2 61 8 0.00049 -0.00040 -0.00058 0.00025 0.00001 3 61 8 -0.02461 0.02991 -0.02383 0.00335 0.00007 1 62 1 0.06470 -0.07242 0.10227 -0.00914 -0.00021 2 62 1 0.23140 -0.28751 0.20198 -0.03799 -0.00079 3 62 1 0.15150 -0.18300 0.16333 -0.02395 -0.00052 1 63 6 0.00289 -0.00400 0.00039 -0.02904 -0.00002 2 63 6 0.00363 -0.00496 0.00063 -0.00909 0.00002 3 63 6 -0.00474 0.00658 0.00142 0.05679 0.00004 1 64 8 -0.00085 0.00119 0.00016 0.00797 0.00001 2 64 8 -0.00063 0.00094 0.00170 0.04982 0.00005 3 64 8 0.00195 -0.00278 -0.00026 -0.01789 -0.00001 1 65 8 0.00011 -0.00017 0.00003 0.00651 0.00000 2 65 8 -0.00187 0.00262 -0.00078 -0.01592 -0.00003 3 65 8 0.00015 -0.00019 -0.00019 -0.00790 -0.00001 1 66 6 0.00032 -0.00056 0.00108 -0.01385 0.00002 2 66 6 0.00552 -0.00777 0.00521 0.08083 0.00005 3 66 6 0.00153 -0.00219 0.00192 0.03223 0.00005 1 67 1 -0.00350 0.00585 -0.00711 0.03834 -0.00037 2 67 1 -0.01943 0.02697 -0.02722 -0.35364 -0.00024 3 67 1 -0.01630 0.02371 -0.02444 -0.17653 -0.00050 1 68 1 0.00504 -0.00637 -0.00327 0.28839 0.00005 2 68 1 -0.03287 0.04642 -0.03492 -0.57931 -0.00075 3 68 1 0.00801 -0.01162 0.01185 0.07331 0.00020 1 69 1 -0.00619 0.00836 -0.00526 -0.13940 0.00006 2 69 1 -0.02070 0.02849 -0.01915 -0.47677 -0.00015 3 69 1 -0.01665 0.02374 -0.01474 -0.38402 -0.00057 161 162 163 164 165 A A A A A Frequencies --- 1515.5713 1521.5373 1523.1779 1528.1049 1529.4189 Reduced masses --- 1.2181 1.0443 1.0726 1.0484 1.0573 Force constants --- 1.6485 1.4244 1.4662 1.4423 1.4572 IR Intensities --- 8.0914 12.1425 17.5310 11.5594 9.1841 Coord Atom Element: 1 1 6 0.00030 -0.00010 0.00000 0.00431 0.00002 2 1 6 0.00012 -0.00010 -0.00001 0.00203 0.00001 3 1 6 -0.00007 -0.00007 0.00000 0.00014 0.00000 1 2 6 -0.00348 -0.00085 0.00001 -0.00096 -0.00021 2 2 6 0.00004 -0.00004 -0.00002 -0.00012 0.00001 3 2 6 0.00206 0.00043 -0.00004 -0.00015 0.00015 1 3 6 0.00080 0.00013 -0.00007 -0.00019 0.00035 2 3 6 0.00004 -0.00003 0.00008 -0.00031 -0.00021 3 3 6 -0.00045 -0.00011 -0.00007 -0.00091 0.00029 1 4 6 -0.00013 -0.00013 -0.00003 0.00049 0.00001 2 4 6 0.00009 -0.00015 -0.00005 -0.00007 0.00004 3 4 6 -0.00021 -0.00014 -0.00002 0.00014 0.00001 1 5 6 -0.00009 0.00004 0.00001 -0.00078 -0.00002 2 5 6 0.00014 0.00020 0.00002 -0.00026 -0.00001 3 5 6 0.00029 0.00024 0.00002 -0.00012 -0.00004 1 6 1 -0.00168 0.00046 0.00024 0.00023 -0.00093 2 6 1 0.00142 -0.00109 -0.00031 -0.00341 0.00133 3 6 1 0.00048 0.00133 0.00022 0.00406 -0.00082 1 7 1 0.00000 0.00031 -0.00005 -0.00228 0.00033 2 7 1 -0.00039 0.00021 0.00018 0.00060 -0.00026 3 7 1 -0.00029 0.00001 0.00000 -0.00030 0.00004 1 8 1 -0.00016 -0.00007 0.00001 0.00028 0.00000 2 8 1 -0.00010 -0.00036 -0.00002 0.00163 -0.00002 3 8 1 -0.00003 -0.00044 -0.00001 0.00447 0.00006 1 9 1 0.01308 0.00083 -0.00018 -0.00323 0.00051 2 9 1 0.00457 -0.00025 0.00006 -0.00259 -0.00031 3 9 1 -0.00455 -0.00147 0.00029 -0.00452 -0.00108 1 10 8 0.00030 0.00021 0.00001 -0.00146 0.00000 2 10 8 -0.00047 0.00009 0.00001 -0.00036 0.00002 3 10 8 -0.00027 -0.00007 0.00001 0.00074 -0.00003 1 11 8 0.00111 0.00054 -0.00001 0.00077 0.00011 2 11 8 0.00065 0.00009 0.00001 0.00006 0.00006 3 11 8 -0.00129 -0.00018 0.00002 -0.00023 -0.00013 1 12 8 -0.00005 0.00002 0.00005 0.00042 -0.00027 2 12 8 -0.00014 0.00008 -0.00004 0.00008 0.00012 3 12 8 -0.00001 0.00000 0.00005 0.00055 -0.00018 1 13 1 0.00012 -0.00030 -0.00025 -0.00312 0.00170 2 13 1 -0.00050 0.00034 0.00030 0.00434 -0.00184 3 13 1 0.00063 -0.00006 -0.00024 -0.00396 0.00122 1 14 8 0.00005 0.00005 0.00002 -0.00018 -0.00006 2 14 8 -0.00011 0.00000 -0.00001 0.00014 0.00005 3 14 8 0.00008 0.00001 0.00002 -0.00002 -0.00005 1 15 1 0.00000 -0.00040 -0.00014 0.00085 0.00029 2 15 1 0.00078 0.00025 0.00018 -0.00101 -0.00046 3 15 1 -0.00092 0.00008 -0.00006 0.00045 0.00024 1 16 6 -0.00002 -0.00004 -0.00001 -0.00458 0.00004 2 16 6 -0.00003 -0.00008 -0.00002 -0.00269 0.00004 3 16 6 -0.00011 -0.00017 -0.00006 -0.00277 0.00006 1 17 8 -0.00002 -0.00010 -0.00003 -0.01005 -0.00003 2 17 8 -0.00006 -0.00007 -0.00001 -0.00231 0.00001 3 17 8 0.00001 0.00008 0.00003 -0.00214 -0.00008 1 18 8 0.00000 0.00004 0.00001 0.00226 -0.00003 2 18 8 0.00000 0.00003 0.00001 0.00167 -0.00002 3 18 8 0.00000 0.00000 0.00000 -0.00092 0.00000 1 19 6 -0.00027 -0.00053 -0.00012 -0.05549 -0.00021 2 19 6 -0.00043 -0.00050 -0.00008 -0.01465 -0.00001 3 19 6 0.00012 -0.00004 0.00001 -0.01175 0.00001 1 20 1 0.00307 0.00696 0.00139 0.64679 0.00191 2 20 1 0.00129 0.00129 0.00018 0.02301 -0.00010 3 20 1 -0.00200 -0.00013 0.00020 0.27108 0.00128 1 21 1 0.00044 0.00082 0.00012 0.04996 0.00006 2 21 1 0.00356 0.00714 0.00139 0.57477 0.00152 3 21 1 0.00069 0.00095 -0.00016 -0.02019 -0.00055 1 22 1 -0.00037 0.00009 0.00036 0.13444 0.00088 2 22 1 0.00141 -0.00105 -0.00041 -0.38629 -0.00167 3 22 1 0.00001 -0.00013 -0.00016 -0.04341 -0.00027 1 23 6 -0.00219 -0.00006 0.00014 -0.00019 -0.00002 2 23 6 -0.01776 0.00172 0.00028 -0.00035 -0.00038 3 23 6 -0.01036 0.00097 0.00028 -0.00020 -0.00022 1 24 6 -0.00026 -0.00004 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-0.00326 0.00022 1 31 1 -0.00502 0.00038 -0.00015 -0.00056 0.00009 2 31 1 -0.00138 0.00157 0.00023 -0.00328 -0.00054 3 31 1 0.00742 -0.00014 0.00038 -0.00345 -0.00090 1 32 1 -0.00072 -0.00271 0.00016 -0.00161 0.01434 2 32 1 0.01107 0.00534 -0.00007 -0.00079 -0.00470 3 32 1 0.00899 0.00283 0.00027 -0.00167 0.01087 1 33 8 0.00084 0.00036 -0.00013 0.00019 0.00061 2 33 8 0.00220 -0.00026 0.00035 -0.00011 0.00039 3 33 8 0.00253 0.00034 -0.00010 -0.00001 0.00031 1 34 8 -0.00055 0.00032 0.00078 0.00016 0.00112 2 34 8 -0.00015 0.00048 0.00042 0.00002 -0.00028 3 34 8 0.00026 -0.00011 -0.00041 -0.00006 0.00038 1 35 8 0.00010 0.00012 0.00004 0.00004 -0.00024 2 35 8 -0.00025 0.00001 0.00028 0.00002 0.00076 3 35 8 0.00018 0.00011 -0.00016 -0.00002 -0.00035 1 36 1 0.00224 0.00028 -0.00126 0.00001 -0.00442 2 36 1 0.00439 0.00085 -0.00243 -0.00015 -0.00719 3 36 1 -0.00320 -0.00182 0.00095 0.00036 0.00365 1 37 8 0.00000 0.00007 -0.00002 -0.00062 0.00005 2 37 8 0.00028 0.00021 0.00002 -0.00213 0.00010 3 37 8 0.00040 0.00031 0.00003 -0.00179 0.00009 1 38 1 -0.00367 -0.00169 -0.00013 0.01686 -0.00014 2 38 1 -0.00506 -0.00289 -0.00049 0.02591 -0.00128 3 38 1 -0.00193 -0.00084 -0.00006 0.00863 -0.00020 1 39 6 0.00634 0.00208 0.00004 0.00016 0.00024 2 39 6 0.05794 -0.00341 -0.00056 -0.00048 -0.00008 3 39 6 0.03712 -0.00040 -0.00026 -0.00042 0.00005 1 40 8 -0.05322 0.00506 0.00051 0.00031 0.00018 2 40 8 -0.03039 -0.00890 -0.00020 0.00036 -0.00005 3 40 8 -0.01353 0.00518 0.00036 0.00010 0.00020 1 41 8 0.01695 -0.00283 -0.00023 -0.00023 -0.00018 2 41 8 -0.00768 0.00084 0.00009 0.00015 0.00004 3 41 8 -0.00583 0.00019 0.00005 0.00010 0.00000 1 42 6 -0.08722 0.02218 0.00093 -0.00017 0.00002 2 42 6 -0.00767 -0.04300 -0.00182 0.00027 -0.00047 3 42 6 0.01707 0.02723 0.00151 -0.00046 0.00114 1 43 1 0.48981 -0.01426 0.00101 -0.00186 0.00531 2 43 1 0.19373 0.63665 0.02874 -0.00575 0.01094 3 43 1 0.07428 -0.19394 -0.00818 0.00117 -0.00158 1 44 1 0.60107 0.09435 0.00215 -0.00138 -0.00027 2 44 1 -0.21120 0.03440 0.00282 -0.00056 0.00239 3 44 1 -0.17896 -0.52511 -0.02649 0.00655 -0.01529 1 45 1 0.45816 -0.40792 -0.01969 0.00310 -0.00763 2 45 1 0.17626 0.00700 -0.00266 0.00138 -0.00574 3 45 1 -0.13574 0.31274 0.01215 -0.00114 0.00018 1 46 6 0.00077 -0.00018 -0.00098 -0.00006 0.00059 2 46 6 0.00044 0.00014 0.00474 0.00001 0.00262 3 46 6 -0.00028 0.00032 -0.00508 0.00002 -0.00386 1 47 6 0.00026 0.00027 0.00363 -0.00007 0.00257 2 47 6 0.00012 -0.00019 0.00124 -0.00002 0.00112 3 47 6 -0.00030 0.00017 -0.00466 0.00008 -0.00313 1 48 6 0.00007 0.00054 -0.00353 0.00000 -0.00119 2 48 6 0.00060 0.00024 0.00145 -0.00002 0.00073 3 48 6 0.00008 0.00035 -0.00122 -0.00005 0.00035 1 49 6 0.00058 -0.00014 0.00110 -0.00009 0.00183 2 49 6 0.00029 0.00064 -0.00020 0.00000 -0.00006 3 49 6 -0.00084 -0.00097 0.00046 0.00018 -0.00199 1 50 6 -0.00042 0.00006 -0.00290 0.00001 -0.00036 2 50 6 0.00011 -0.00184 -0.00206 -0.00004 0.00034 3 50 6 -0.00016 0.00108 -0.00061 -0.00002 -0.00073 1 51 1 -0.00398 0.00343 0.02863 0.00003 0.01107 2 51 1 0.00472 -0.00321 -0.02214 -0.00006 -0.00633 3 51 1 -0.00136 -0.00052 -0.01130 0.00013 -0.00629 1 52 1 -0.00183 -0.00259 0.00848 0.00027 -0.00020 2 52 1 -0.00154 -0.00042 -0.00883 0.00008 -0.00369 3 52 1 0.00024 -0.00111 0.01071 0.00007 0.00310 1 53 1 0.00181 0.00291 0.00212 -0.00002 -0.00078 2 53 1 0.00507 0.00187 0.00056 -0.00067 0.00973 3 53 1 0.00311 -0.00064 0.00084 -0.00043 0.00714 1 54 1 0.01431 0.00530 0.01348 -0.00055 0.00064 2 54 1 0.00634 0.00063 0.00536 -0.00025 0.00173 3 54 1 0.00049 -0.00769 0.00784 0.00019 0.00413 1 55 1 -0.00107 0.00003 -0.01345 0.00022 -0.00900 2 55 1 -0.00043 -0.00002 -0.00435 0.00007 -0.00276 3 55 1 0.00213 -0.00068 0.01595 -0.00023 0.01137 1 56 8 -0.00024 -0.00023 0.00059 0.00004 -0.00026 2 56 8 -0.00039 0.00048 -0.00071 -0.00001 -0.00089 3 56 8 0.00004 -0.00018 0.00116 -0.00002 0.00075 1 57 8 -0.00011 -0.00008 -0.00132 0.00003 -0.00101 2 57 8 -0.00008 0.00005 -0.00095 0.00001 -0.00058 3 57 8 0.00003 -0.00010 0.00109 -0.00001 0.00058 1 58 1 0.00080 -0.00054 0.01524 -0.00021 0.00629 2 58 1 0.00045 -0.00037 0.00731 -0.00007 0.00377 3 58 1 0.00006 -0.00021 0.00102 0.00002 0.00059 1 59 8 -0.00006 -0.00018 0.00059 0.00001 0.00009 2 59 8 -0.00030 -0.00001 -0.00094 0.00000 -0.00032 3 59 8 0.00004 -0.00002 0.00073 -0.00001 0.00030 1 60 1 0.00003 -0.00029 0.00203 -0.00001 0.00055 2 60 1 0.00168 -0.00115 0.01376 0.00000 0.00392 3 60 1 -0.00002 0.00004 -0.00110 0.00005 -0.00049 1 61 8 -0.00040 -0.00019 0.00006 0.00003 -0.00017 2 61 8 -0.00012 0.00010 0.00000 -0.00002 0.00015 3 61 8 0.00057 0.00055 0.00029 -0.00011 0.00168 1 62 1 -0.00086 -0.00082 -0.00300 0.00023 -0.00950 2 62 1 -0.00720 -0.00524 0.00143 0.00122 -0.01746 3 62 1 -0.00379 -0.00304 -0.00169 0.00073 -0.01460 1 63 6 -0.00064 0.00032 -0.01314 0.00007 -0.00639 2 63 6 -0.00094 -0.00076 -0.00741 -0.00002 -0.00400 3 63 6 0.00172 -0.00055 0.02580 -0.00015 0.01647 1 64 8 0.00019 -0.00037 0.00679 -0.00005 0.01175 2 64 8 0.00111 -0.00057 0.02615 -0.00013 0.01344 3 64 8 -0.00055 0.00092 -0.02197 0.00008 -0.00709 1 65 8 -0.00017 0.00025 0.00271 -0.00001 0.00124 2 65 8 -0.00006 0.00050 -0.00594 0.00007 -0.00328 3 65 8 -0.00024 0.00013 -0.00321 0.00003 -0.00213 1 66 6 -0.00052 -0.00116 -0.00407 -0.00015 0.05841 2 66 6 0.00211 0.00059 0.02796 -0.00006 0.00896 3 66 6 0.00077 0.00264 -0.04837 0.00004 0.00852 1 67 1 0.00259 -0.01322 0.45529 0.00030 -0.34974 2 67 1 -0.00917 0.01807 -0.46321 0.00150 -0.23692 3 67 1 -0.00302 -0.00010 0.12238 0.00128 -0.49792 1 68 1 0.00863 0.02747 -0.22704 0.00193 -0.59940 2 68 1 -0.01394 -0.01608 0.15389 0.00064 -0.23376 3 68 1 0.00126 -0.00366 0.01272 -0.00079 0.26676 1 69 1 -0.00404 0.00448 -0.21103 0.00005 0.09558 2 69 1 -0.01300 -0.00249 -0.27609 -0.00013 0.23616 3 69 1 -0.00920 -0.03752 0.59707 -0.00112 0.13046 166 167 168 169 170 A A A A A Frequencies --- 1539.2016 1539.7113 1704.2078 1808.1654 1814.0768 Reduced masses --- 1.0511 1.0525 8.1745 12.1972 12.0904 Force constants --- 1.4672 1.4700 13.9880 23.4956 23.4424 IR Intensities --- 20.6023 11.4876 61.7296 412.2927 259.5652 Coord Atom Element: 1 1 6 -0.00008 0.00193 -0.17455 -0.00558 -0.00395 2 1 6 0.00000 0.00188 0.26650 0.00130 0.00051 3 1 6 0.00009 0.00175 0.47273 0.00665 0.00431 1 2 6 0.00030 -0.00241 0.00469 0.00381 0.00334 2 2 6 -0.00040 -0.00142 0.01476 -0.00539 -0.00358 3 2 6 -0.00033 0.00019 0.01845 -0.00165 -0.00104 1 3 6 -0.00013 0.00054 0.00235 -0.00019 -0.00050 2 3 6 0.00008 0.00012 -0.02085 -0.00193 -0.00067 3 3 6 -0.00012 -0.00115 -0.00760 -0.00007 -0.00042 1 4 6 0.00003 0.00061 -0.01105 -0.00120 -0.00084 2 4 6 0.00004 0.00072 0.04173 -0.00086 -0.00046 3 4 6 0.00016 0.00133 0.05701 0.00119 0.00080 1 5 6 -0.00001 -0.00076 0.10269 0.00257 0.00171 2 5 6 -0.00024 -0.00327 -0.29550 -0.00289 -0.00187 3 5 6 -0.00037 -0.00440 -0.45479 -0.00584 -0.00376 1 6 1 -0.00002 -0.00300 -0.06432 -0.00431 -0.00099 2 6 1 -0.00116 -0.00148 0.03323 -0.01645 -0.01241 3 6 1 0.00206 0.00711 -0.00708 0.02434 0.01719 1 7 1 0.00013 0.00004 0.18278 0.00423 0.00252 2 7 1 0.00027 0.00171 0.13014 0.00533 0.00357 3 7 1 0.00026 0.00138 0.09377 0.00467 0.00294 1 8 1 0.00014 0.00145 0.26376 0.00590 0.00394 2 8 1 0.00062 0.00811 0.32855 0.00420 0.00292 3 8 1 0.00065 0.00940 0.30518 0.00559 0.00350 1 9 1 -0.00266 0.00864 -0.06369 -0.03205 -0.02209 2 9 1 -0.00126 0.00316 -0.04516 -0.03184 -0.02180 3 9 1 0.00111 -0.00026 -0.04558 -0.00575 -0.00302 1 10 8 0.00002 -0.00062 0.04947 0.00114 0.00053 2 10 8 0.00020 -0.00018 -0.01306 0.00333 0.00201 3 10 8 0.00007 0.00037 -0.04715 -0.00004 -0.00010 1 11 8 -0.00004 0.00040 -0.00765 -0.00533 -0.00425 2 11 8 -0.00021 0.00027 -0.00449 0.00229 0.00126 3 11 8 0.00002 -0.00026 0.00152 0.00442 0.00329 1 12 8 0.00007 0.00016 0.00170 -0.00022 0.00021 2 12 8 0.00007 0.00004 0.00105 0.00234 0.00114 3 12 8 0.00001 0.00030 -0.00115 -0.00076 -0.00024 1 13 1 -0.00036 -0.00127 -0.03227 0.00133 -0.00209 2 13 1 0.00051 0.00230 0.02402 0.00124 0.00355 3 13 1 -0.00031 -0.00267 0.00835 0.00031 -0.00173 1 14 8 0.00002 -0.00020 0.00432 0.00081 0.00062 2 14 8 0.00003 0.00020 0.01001 0.00128 0.00071 3 14 8 -0.00004 -0.00017 0.00084 -0.00066 -0.00037 1 15 1 -0.00022 0.00143 0.00218 -0.00987 -0.00662 2 15 1 -0.00029 -0.00211 -0.00667 -0.00239 -0.00130 3 15 1 0.00047 0.00101 0.01328 0.01125 0.00683 1 16 6 0.00037 0.00264 -0.03324 0.02615 0.02140 2 16 6 0.00056 0.00428 -0.07145 0.02229 0.01859 3 16 6 0.00106 0.00930 -0.03725 -0.02152 -0.01692 1 17 8 0.00061 0.00530 -0.00418 -0.00128 -0.00105 2 17 8 -0.00036 -0.00349 -0.00041 -0.00110 -0.00103 3 17 8 -0.00197 -0.01819 -0.00102 0.00234 0.00169 1 18 8 -0.00021 -0.00172 0.01858 -0.01712 -0.01397 2 18 8 -0.00019 -0.00152 0.02632 -0.01522 -0.01254 3 18 8 0.00006 0.00038 -0.00714 0.01244 0.01003 1 19 6 0.00231 0.02049 -0.00205 -0.00002 -0.00010 2 19 6 -0.00368 -0.03448 -0.00380 -0.00064 -0.00050 3 19 6 -0.00430 -0.04133 0.00357 0.00146 0.00112 1 20 1 0.01564 0.16510 -0.00685 -0.00018 0.00093 2 20 1 0.01013 0.09465 0.00028 0.00133 0.00148 3 20 1 -0.02416 -0.21597 -0.02315 -0.00717 -0.00534 1 21 1 0.00938 0.08977 -0.00586 -0.00091 -0.00051 2 21 1 0.01913 0.19514 0.01309 0.00286 0.00310 3 21 1 0.06928 0.65241 -0.04161 -0.00414 -0.00270 1 22 1 -0.06271 -0.58645 0.03322 0.00247 0.00167 2 22 1 0.01824 0.15754 0.02794 0.00621 0.00446 3 22 1 0.02620 0.24573 -0.01972 -0.00025 0.00008 1 23 6 -0.00327 0.00024 0.00099 -0.03904 -0.02919 2 23 6 -0.00069 -0.00007 -0.00041 0.00849 0.00431 3 23 6 -0.00289 0.00048 0.00074 0.01294 0.00852 1 24 6 0.00045 -0.00027 0.00099 0.00246 -0.00491 2 24 6 -0.00236 0.00032 -0.00052 -0.00180 0.00844 3 24 6 -0.00052 -0.00018 0.00006 0.00026 0.00090 1 25 6 0.00019 0.00039 0.00027 0.00075 0.00120 2 25 6 0.00094 0.00043 0.00008 0.00058 -0.00140 3 25 6 -0.00104 0.00046 -0.00030 0.00050 0.00088 1 26 6 -0.00059 -0.00116 0.00099 -0.00646 -0.00589 2 26 6 -0.00013 -0.00265 0.00034 0.00201 0.00222 3 26 6 -0.00043 -0.00176 0.00013 0.00103 0.00183 1 27 6 -0.00048 0.00038 0.00241 0.01800 0.01419 2 27 6 -0.00047 0.00106 0.00121 -0.00458 -0.00277 3 27 6 0.00292 -0.00023 -0.00519 -0.01218 -0.00911 1 28 1 0.02414 -0.00295 -0.00629 0.01357 0.00876 2 28 1 0.02179 -0.00264 -0.00444 0.08059 0.06584 3 28 1 0.01715 -0.00179 -0.00520 0.04944 0.03769 1 29 1 -0.00064 -0.00316 -0.00041 -0.00159 -0.00253 2 29 1 -0.00011 0.00048 -0.00028 0.00059 0.00136 3 29 1 0.00729 -0.00211 0.00128 -0.00020 -0.01134 1 30 1 0.00468 0.00756 -0.00360 0.00305 0.00412 2 30 1 -0.00165 0.01109 0.00301 0.00235 -0.00078 3 30 1 -0.00097 0.00361 0.00049 0.00145 0.00086 1 31 1 0.00748 -0.00427 -0.00505 0.00323 0.00154 2 31 1 0.00326 -0.00370 0.00041 -0.03557 -0.02856 3 31 1 -0.00620 0.00075 0.00574 0.01288 0.00893 1 32 1 -0.00311 0.00119 0.00287 0.00683 0.01335 2 32 1 0.00735 -0.00062 -0.00044 -0.00814 -0.01516 3 32 1 0.00491 0.00010 0.00114 -0.00399 -0.00804 1 33 8 0.00061 0.00006 -0.00042 -0.00394 -0.00212 2 33 8 0.00053 -0.00007 0.00018 0.00749 0.00190 3 33 8 0.00038 0.00002 0.00000 0.00164 0.00009 1 34 8 0.00013 0.00012 -0.00091 -0.00347 0.00406 2 34 8 0.00033 -0.00004 -0.00010 -0.00034 -0.00219 3 34 8 -0.00010 0.00006 -0.00005 -0.00074 0.00098 1 35 8 -0.00008 0.00011 -0.00025 -0.00030 -0.00011 2 35 8 -0.00011 0.00002 -0.00009 -0.00036 -0.00028 3 35 8 0.00026 -0.00013 0.00021 -0.00032 -0.00001 1 36 1 0.00042 0.00042 -0.00067 0.00004 0.00063 2 36 1 0.00087 0.00011 0.00052 0.00111 -0.00265 3 36 1 -0.00175 0.00035 0.00019 0.00682 -0.00319 1 37 8 0.00023 0.00127 -0.00024 -0.00043 -0.00006 2 37 8 0.00018 0.00085 0.00007 -0.00164 -0.00182 3 37 8 0.00015 0.00083 -0.00027 -0.00118 -0.00119 1 38 1 -0.00243 -0.02081 0.00369 0.00471 0.00394 2 38 1 -0.00074 -0.00740 -0.00869 -0.00472 0.00338 3 38 1 -0.00124 -0.00966 0.00418 0.00486 0.00386 1 39 6 0.00374 -0.00047 -0.00506 0.62150 0.47102 2 39 6 0.00197 -0.00072 0.00301 -0.11118 -0.07440 3 39 6 -0.00008 -0.00032 0.00214 -0.11056 -0.07729 1 40 8 -0.00315 0.00064 -0.00077 -0.03302 -0.03154 2 40 8 -0.00797 0.00115 -0.00107 0.00602 0.00056 3 40 8 -0.00830 0.00101 -0.00063 0.00764 0.00194 1 41 8 -0.00151 0.00007 0.00373 -0.39740 -0.29849 2 41 8 0.00018 0.00008 -0.00131 0.07524 0.05512 3 41 8 0.00036 0.00002 -0.00078 0.07002 0.05177 1 42 6 0.00632 -0.00067 0.00088 -0.03146 -0.01625 2 42 6 -0.02931 0.00324 0.00006 -0.00913 -0.01105 3 42 6 -0.05203 0.00540 0.00001 -0.00595 0.00069 1 43 1 -0.38900 0.04053 -0.00212 0.11585 0.07000 2 43 1 0.10896 -0.01398 0.00135 0.00279 0.02132 3 43 1 -0.15067 0.01650 -0.00100 0.02862 0.01995 1 44 1 0.25891 -0.02919 0.00057 0.03705 0.02187 2 44 1 -0.18503 0.01994 0.00063 -0.04567 -0.03167 3 44 1 0.44740 -0.04547 -0.00009 -0.01859 -0.03093 1 45 1 0.07895 -0.00806 -0.00164 0.08427 0.06800 2 45 1 0.53423 -0.05711 0.00053 0.01854 0.01622 3 45 1 0.45080 -0.04859 0.00186 -0.03878 -0.04325 1 46 6 0.00106 -0.00017 0.00022 -0.01376 0.01615 2 46 6 -0.00083 0.00014 -0.00020 0.02346 -0.02957 3 46 6 -0.00092 0.00009 0.00001 0.01559 -0.01989 1 47 6 0.00034 -0.00011 0.00032 -0.00095 -0.00058 2 47 6 0.00015 -0.00001 -0.00001 0.00025 -0.00036 3 47 6 -0.00016 0.00006 -0.00006 -0.00066 0.00158 1 48 6 0.00071 -0.00008 0.00005 0.00113 -0.00138 2 48 6 0.00010 -0.00005 0.00010 0.00045 -0.00039 3 48 6 0.00076 -0.00010 0.00006 0.00093 -0.00164 1 49 6 -0.00001 -0.00008 0.00016 -0.00325 0.00362 2 49 6 0.00127 -0.00015 0.00009 0.00158 -0.00213 3 49 6 -0.00164 0.00030 -0.00011 -0.00045 0.00192 1 50 6 -0.00013 -0.00008 0.00040 0.00839 -0.01111 2 50 6 -0.00108 0.00005 0.00025 0.00025 0.00236 3 50 6 0.00253 -0.00026 -0.00005 0.00464 -0.00649 1 51 1 -0.00152 0.00039 -0.00065 0.06918 -0.09162 2 51 1 0.00137 -0.00033 0.00055 -0.07072 0.09443 3 51 1 0.00046 0.00023 -0.00063 -0.10520 0.13799 1 52 1 -0.00373 0.00065 -0.00046 -0.00145 0.00344 2 52 1 0.00001 0.00012 -0.00024 0.00115 -0.00112 3 52 1 -0.00174 0.00024 -0.00016 0.00133 0.00015 1 53 1 0.00172 -0.00048 0.00033 0.00808 -0.01111 2 53 1 0.00428 -0.00108 0.00056 -0.00549 0.00656 3 53 1 0.00032 -0.00042 0.00027 -0.00834 0.01169 1 54 1 0.00815 -0.00097 0.00054 -0.00251 -0.00090 2 54 1 -0.00064 0.00000 0.00037 -0.01337 0.01790 3 54 1 -0.02634 0.00286 -0.00013 -0.01759 0.03143 1 55 1 -0.00086 0.00024 -0.00037 0.00508 -0.00364 2 55 1 -0.00008 0.00007 -0.00014 0.00121 -0.00025 3 55 1 0.00090 -0.00021 0.00014 0.00103 -0.00195 1 56 8 -0.00037 0.00009 -0.00020 -0.00291 0.00530 2 56 8 0.00014 -0.00003 0.00010 0.00419 -0.00679 3 56 8 0.00010 -0.00003 0.00002 0.00402 -0.00564 1 57 8 -0.00016 0.00004 -0.00015 0.00106 -0.00065 2 57 8 -0.00005 0.00001 -0.00002 0.00019 -0.00024 3 57 8 -0.00004 0.00000 -0.00002 -0.00015 0.00014 1 58 1 0.00051 -0.00020 0.00061 -0.00720 0.00578 2 58 1 0.00035 -0.00006 0.00015 -0.00290 0.00355 3 58 1 -0.00005 0.00004 -0.00019 0.00054 0.00074 1 59 8 -0.00022 0.00004 -0.00006 -0.00003 0.00019 2 59 8 -0.00003 0.00001 -0.00005 0.00030 -0.00073 3 59 8 -0.00006 0.00000 0.00002 -0.00131 0.00143 1 60 1 -0.00045 0.00003 -0.00004 -0.00198 0.00249 2 60 1 -0.00123 0.00013 0.00008 -0.00851 0.01234 3 60 1 0.00014 0.00004 -0.00022 0.00451 -0.00417 1 61 8 -0.00028 0.00009 -0.00019 -0.00006 0.00030 2 61 8 0.00003 -0.00002 0.00003 -0.00070 -0.00003 3 61 8 0.00088 -0.00018 0.00004 -0.00118 0.00044 1 62 1 -0.00170 0.00027 0.00081 0.00439 -0.00467 2 62 1 -0.00832 0.00216 -0.00225 0.00856 0.00113 3 62 1 -0.00500 0.00119 -0.00040 0.00681 -0.00185 1 63 6 -0.00084 0.00013 -0.00027 0.11476 -0.14885 2 63 6 -0.00062 0.00005 0.00059 -0.45781 0.60492 3 63 6 0.00234 -0.00034 0.00055 -0.10111 0.12823 1 64 8 0.00048 -0.00005 0.00004 -0.00349 0.00343 2 64 8 0.00101 -0.00017 0.00019 0.02424 -0.03555 3 64 8 -0.00080 0.00011 -0.00019 0.00720 -0.00689 1 65 8 -0.00004 0.00000 0.00009 -0.07903 0.10444 2 65 8 -0.00067 0.00011 -0.00048 0.29540 -0.38888 3 65 8 -0.00088 0.00011 -0.00020 0.06760 -0.08744 1 66 6 0.00049 0.00001 -0.00005 0.00286 -0.00397 2 66 6 0.00098 -0.00015 -0.00009 0.02297 -0.02787 3 66 6 0.00026 -0.00006 0.00006 -0.00644 0.00833 1 67 1 -0.00129 -0.00017 0.00012 0.02364 -0.02744 2 67 1 -0.00855 0.00101 -0.00017 -0.03341 0.04269 3 67 1 -0.00665 0.00044 0.00027 -0.03651 0.04772 1 68 1 -0.00471 -0.00037 0.00059 0.01326 -0.01397 2 68 1 -0.00772 0.00125 -0.00036 -0.08645 0.11071 3 68 1 0.00383 -0.00024 -0.00008 0.02077 -0.02687 1 69 1 -0.00133 0.00031 0.00011 -0.03453 0.04238 2 69 1 -0.00356 0.00101 -0.00028 -0.06470 0.08019 3 69 1 0.00041 0.00052 -0.00032 -0.01802 0.02196 171 172 173 174 175 A A A A A Frequencies --- 1818.6739 3004.9287 3022.5892 3033.5507 3051.2570 Reduced masses --- 12.5918 1.0815 1.0845 1.0853 1.0860 Force constants --- 24.5385 5.7537 5.8378 5.8846 5.9573 IR Intensities --- 244.0080 16.1894 41.7944 31.3180 14.2074 Coord Atom Element: 1 1 6 -0.05044 -0.00004 -0.00038 -0.00001 -0.00001 2 1 6 -0.01039 0.00001 0.00050 0.00000 0.00001 3 1 6 0.04577 0.00003 0.00053 0.00000 0.00001 1 2 6 -0.00052 -0.00021 -0.00009 -0.00002 -0.00013 2 2 6 0.00353 0.00006 -0.00045 -0.00001 -0.00003 3 2 6 0.00222 0.00003 0.00105 0.00000 -0.00001 1 3 6 -0.00094 0.00003 0.00111 0.00001 0.00005 2 3 6 -0.00155 0.00005 0.00270 0.00001 0.00004 3 3 6 -0.00159 0.00002 -0.00051 0.00001 0.00005 1 4 6 -0.01187 0.00001 0.01306 -0.00001 -0.00003 2 4 6 0.00207 0.00004 0.01086 0.00000 -0.00002 3 4 6 0.00380 -0.00014 -0.08168 0.00004 0.00011 1 5 6 0.02228 0.00001 -0.00101 0.00000 0.00001 2 5 6 -0.01728 -0.00001 -0.00048 0.00000 0.00000 3 5 6 -0.03899 -0.00001 0.00011 0.00000 -0.00001 1 6 1 -0.00018 -0.00039 -0.01710 -0.00010 -0.00044 2 6 1 -0.00341 -0.00039 -0.02592 -0.00012 -0.00052 3 6 1 -0.00016 -0.00014 -0.01159 -0.00005 -0.00022 1 7 1 0.03557 -0.00018 -0.14591 0.00008 0.00029 2 7 1 0.02629 -0.00029 -0.15991 0.00009 0.00024 3 7 1 0.01171 0.00163 0.97187 -0.00050 -0.00145 1 8 1 0.05678 0.00002 0.01821 -0.00002 -0.00006 2 8 1 0.03450 0.00000 0.00010 0.00000 -0.00001 3 8 1 0.04624 0.00000 -0.00638 0.00001 0.00003 1 9 1 -0.00452 0.00049 -0.00474 -0.00001 0.00029 2 9 1 0.00329 -0.00073 0.00875 0.00004 -0.00034 3 9 1 -0.00212 0.00039 -0.00292 -0.00002 0.00016 1 10 8 -0.00526 0.00007 0.00008 0.00001 0.00003 2 10 8 -0.00808 0.00003 -0.00006 0.00001 0.00003 3 10 8 -0.00595 -0.00001 -0.00006 0.00000 0.00001 1 11 8 0.00114 -0.00024 0.00015 0.00001 0.00019 2 11 8 -0.00060 -0.00042 -0.00004 0.00000 0.00000 3 11 8 -0.00053 0.00039 -0.00008 0.00000 -0.00004 1 12 8 0.00189 0.00001 -0.00002 0.00000 -0.00001 2 12 8 -0.00038 -0.00001 -0.00046 0.00000 0.00001 3 12 8 0.00137 -0.00001 0.00050 0.00000 -0.00001 1 13 1 -0.01641 0.00002 0.00185 0.00000 0.00014 2 13 1 0.01630 0.00006 0.00046 0.00002 0.00001 3 13 1 -0.01208 0.00010 -0.00135 0.00002 0.00007 1 14 8 0.00190 0.00001 -0.00002 0.00000 0.00001 2 14 8 0.00142 -0.00001 0.00168 0.00000 0.00000 3 14 8 0.00188 0.00000 0.00042 0.00000 0.00000 1 15 1 -0.00176 -0.00011 -0.00560 -0.00002 -0.00005 2 15 1 0.01116 0.00004 0.00261 0.00000 -0.00001 3 15 1 -0.00736 -0.00005 -0.00232 0.00001 0.00002 1 16 6 0.53380 -0.00001 0.00001 -0.00001 -0.00001 2 16 6 0.47721 -0.00002 0.00016 -0.00001 -0.00002 3 16 6 -0.38295 -0.00003 -0.00010 -0.00001 -0.00001 1 17 8 -0.02405 0.00000 -0.00001 0.00000 0.00000 2 17 8 -0.02792 0.00000 -0.00005 0.00000 0.00001 3 17 8 0.02434 0.00002 -0.00003 0.00000 0.00000 1 18 8 -0.34736 0.00001 -0.00003 0.00000 0.00001 2 18 8 -0.31401 0.00001 -0.00007 0.00000 0.00001 3 18 8 0.24167 0.00001 -0.00001 0.00000 0.00000 1 19 6 -0.01187 0.00003 -0.00004 0.00000 0.00008 2 19 6 -0.01258 0.00001 -0.00004 0.00000 0.00020 3 19 6 0.03126 0.00003 -0.00006 0.00001 -0.00002 1 20 1 0.07121 -0.00004 -0.00002 -0.00001 0.00060 2 20 1 0.04921 -0.00004 0.00035 0.00002 -0.00300 3 20 1 -0.10573 -0.00004 0.00020 0.00001 -0.00125 1 21 1 -0.00881 -0.00013 0.00002 0.00011 -0.00216 2 21 1 0.08938 -0.00003 0.00002 -0.00003 0.00038 3 21 1 -0.06141 -0.00004 0.00000 -0.00002 0.00014 1 22 1 0.05053 -0.00017 0.00039 -0.00008 0.00065 2 22 1 0.07177 -0.00003 0.00006 -0.00002 0.00019 3 22 1 0.00997 -0.00040 0.00078 -0.00018 0.00137 1 23 6 0.00276 0.03591 -0.00008 0.00003 -0.00050 2 23 6 -0.00048 0.02657 -0.00003 0.00005 -0.00030 3 23 6 -0.00104 -0.06840 0.00010 -0.00010 0.00123 1 24 6 -0.00064 0.00114 -0.00001 -0.00006 0.01018 2 24 6 0.00016 -0.00046 0.00006 0.00004 0.00757 3 24 6 -0.00049 -0.00114 -0.00004 -0.00005 -0.01055 1 25 6 -0.00026 -0.00001 0.00000 -0.00002 0.00700 2 25 6 0.00009 -0.00056 -0.00012 0.00034 -0.08172 3 25 6 0.00034 -0.00027 -0.00001 0.00004 -0.01035 1 26 6 -0.00064 0.00018 -0.00001 -0.00001 -0.00044 2 26 6 -0.00130 -0.00087 0.00002 -0.00001 -0.00103 3 26 6 -0.00043 0.00208 -0.00003 0.00004 -0.00075 1 27 6 -0.00156 0.00235 -0.00009 0.00001 0.00023 2 27 6 0.00056 -0.00132 -0.00003 -0.00002 -0.00014 3 27 6 0.00112 -0.00033 0.00006 0.00001 0.00066 1 28 1 -0.00086 -0.41318 0.00077 -0.00053 0.00597 2 28 1 -0.00712 -0.32501 0.00055 -0.00044 0.00563 3 28 1 -0.00381 0.84538 -0.00138 0.00109 -0.01298 1 29 1 0.00006 -0.00075 -0.00006 0.00028 -0.06230 2 29 1 0.00034 0.01268 0.00137 -0.00418 0.96899 3 29 1 -0.00085 0.00233 0.00012 -0.00047 0.10413 1 30 1 -0.00073 0.00036 0.00004 0.00005 -0.00139 2 30 1 0.00076 0.01043 -0.00020 0.00015 0.00019 3 30 1 0.00034 -0.02565 0.00025 -0.00044 0.00000 1 31 1 -0.00154 -0.01910 0.00051 -0.00017 -0.00719 2 31 1 0.00107 0.01820 -0.00029 0.00016 0.00479 3 31 1 -0.00330 -0.01142 0.00024 -0.00011 -0.00436 1 32 1 -0.00100 -0.00898 -0.00033 -0.00005 -0.11064 2 32 1 0.00129 -0.00624 -0.00027 -0.00020 -0.10457 3 32 1 0.00039 0.01037 0.00030 0.00031 0.12415 1 33 8 0.00073 -0.00199 0.00003 0.00002 -0.00014 2 33 8 -0.00073 0.00121 -0.00002 -0.00001 0.00087 3 33 8 0.00011 -0.00060 0.00001 0.00001 0.00032 1 34 8 0.00065 -0.00021 0.00003 0.00006 0.00012 2 34 8 0.00013 0.00010 0.00000 0.00007 0.00006 3 34 8 0.00016 0.00005 0.00001 0.00007 0.00007 1 35 8 0.00025 0.00012 -0.00001 0.00012 -0.00086 2 35 8 0.00010 -0.00024 0.00001 -0.00003 0.00003 3 35 8 -0.00003 0.00004 0.00000 0.00000 0.00067 1 36 1 0.00080 0.00009 0.00023 -0.00139 -0.00491 2 36 1 -0.00040 -0.00123 -0.00017 0.00047 0.00022 3 36 1 -0.00131 -0.00077 -0.00004 -0.00007 0.01064 1 37 8 0.00170 -0.00005 0.00000 0.00000 0.00001 2 37 8 0.00065 0.00003 -0.00001 0.00000 0.00055 3 37 8 0.00045 0.00007 0.00003 0.00000 -0.00006 1 38 1 -0.01131 -0.00021 0.00005 -0.00004 0.00073 2 38 1 0.00058 -0.00093 0.00038 -0.00003 -0.00047 3 38 1 -0.00504 0.00035 -0.00044 -0.00001 0.00073 1 39 6 -0.05267 0.00158 -0.00017 -0.00005 -0.00001 2 39 6 0.00783 0.00027 -0.00004 -0.00002 0.00008 3 39 6 0.00836 -0.00031 -0.00001 -0.00001 0.00000 1 40 8 0.00374 -0.00009 0.00006 0.00003 -0.00002 2 40 8 0.00028 -0.00022 0.00004 0.00001 -0.00003 3 40 8 -0.00014 -0.00032 0.00002 0.00001 -0.00001 1 41 8 0.03333 -0.00057 0.00009 0.00003 0.00002 2 41 8 -0.00602 0.00007 0.00000 0.00000 -0.00003 3 41 8 -0.00571 -0.00016 -0.00002 0.00000 -0.00001 1 42 6 0.00183 -0.00026 0.00001 0.00003 0.00000 2 42 6 0.00095 0.00046 0.00002 -0.00002 -0.00005 3 42 6 0.00028 0.00101 -0.00002 -0.00007 -0.00001 1 43 1 -0.00803 0.00127 -0.00008 -0.00030 -0.00001 2 43 1 -0.00147 -0.00537 0.00018 0.00044 0.00011 3 43 1 -0.00192 -0.01492 0.00059 0.00124 0.00023 1 44 1 -0.00305 0.00049 -0.00019 -0.00013 0.00018 2 44 1 0.00338 0.00194 -0.00063 -0.00041 0.00056 3 44 1 0.00217 0.00207 -0.00012 -0.00009 0.00003 1 45 1 -0.00673 0.00118 -0.00006 -0.00023 -0.00001 2 45 1 -0.00190 -0.00131 0.00017 0.00031 -0.00002 3 45 1 0.00310 0.00260 -0.00022 -0.00026 -0.00004 1 46 6 -0.00015 0.00000 0.00000 0.00012 0.00003 2 46 6 0.00020 -0.00003 0.00001 -0.00012 0.00002 3 46 6 0.00004 0.00002 0.00000 0.00017 0.00001 1 47 6 -0.00018 0.00004 -0.00001 0.00071 -0.00001 2 47 6 0.00003 0.00002 0.00000 0.01352 0.00035 3 47 6 -0.00004 -0.00002 0.00000 0.00266 0.00007 1 48 6 -0.00006 -0.00005 0.00002 0.03645 0.00015 2 48 6 -0.00008 0.00006 -0.00002 -0.03376 -0.00009 3 48 6 -0.00002 0.00011 -0.00004 -0.06607 -0.00029 1 49 6 -0.00011 0.00003 0.00000 0.00060 -0.00009 2 49 6 -0.00010 -0.00013 -0.00001 -0.00374 0.00043 3 49 6 -0.00004 0.00009 0.00001 0.00229 -0.00062 1 50 6 -0.00029 -0.00003 -0.00002 -0.00078 -0.00035 2 50 6 -0.00027 0.00028 0.00000 0.00032 0.00012 3 50 6 0.00008 -0.00008 0.00000 0.00028 -0.00003 1 51 1 0.00072 0.00017 -0.00001 -0.00100 -0.00014 2 51 1 -0.00067 0.00036 -0.00003 -0.00026 -0.00022 3 51 1 0.00012 -0.00016 0.00002 0.00171 0.00004 1 52 1 0.00020 0.00053 -0.00021 -0.41593 -0.00173 2 52 1 0.00013 -0.00064 0.00023 0.43113 0.00170 3 52 1 0.00005 -0.00115 0.00042 0.77683 0.00308 1 53 1 -0.00032 -0.00040 -0.00003 -0.00661 0.00194 2 53 1 -0.00025 0.00156 0.00007 0.03901 -0.00595 3 53 1 -0.00020 -0.00147 -0.00008 -0.03986 0.00697 1 54 1 -0.00016 0.00143 0.00001 0.00177 0.00133 2 54 1 -0.00027 -0.00203 -0.00008 -0.00409 -0.00217 3 54 1 -0.00040 0.00018 0.00001 0.00039 0.00056 1 55 1 0.00015 -0.00002 0.00000 0.00370 0.00012 2 55 1 0.00009 -0.00025 0.00003 -0.16027 -0.00419 3 55 1 -0.00002 -0.00002 0.00000 -0.04059 -0.00096 1 56 8 0.00009 -0.00003 0.00001 -0.00062 -0.00001 2 56 8 -0.00004 0.00001 0.00000 0.00010 0.00001 3 56 8 0.00003 0.00001 0.00000 0.00052 0.00001 1 57 8 0.00010 -0.00001 0.00000 0.00012 0.00001 2 57 8 0.00001 0.00000 0.00000 0.00015 0.00001 3 57 8 0.00003 0.00000 0.00000 0.00000 0.00000 1 58 1 -0.00029 0.00006 -0.00001 0.00060 0.00001 2 58 1 -0.00005 0.00002 -0.00002 -0.00058 -0.00003 3 58 1 0.00017 -0.00005 0.00003 0.00088 -0.00002 1 59 8 0.00004 0.00000 0.00000 -0.00066 0.00001 2 59 8 0.00003 -0.00001 0.00000 -0.00183 0.00000 3 59 8 0.00000 0.00001 0.00000 0.00083 0.00001 1 60 1 0.00012 0.00000 0.00003 -0.00705 -0.00004 2 60 1 0.00007 0.00006 0.00000 -0.00260 -0.00001 3 60 1 0.00006 -0.00006 0.00001 -0.00363 -0.00001 1 61 8 0.00019 0.00005 0.00001 0.00008 -0.00005 2 61 8 0.00002 0.00003 0.00000 0.00030 0.00011 3 61 8 0.00007 -0.00001 0.00000 0.00021 0.00011 1 62 1 -0.00109 -0.00041 -0.00005 -0.00114 -0.00218 2 62 1 0.00114 -0.00077 0.00007 -0.00050 0.00069 3 62 1 -0.00025 0.00034 -0.00003 0.00117 -0.00359 1 63 6 0.00053 0.00002 0.00001 -0.00006 0.00002 2 63 6 -0.00184 0.00003 0.00002 0.00005 -0.00005 3 63 6 -0.00068 0.00003 -0.00002 0.00011 -0.00001 1 64 8 -0.00003 -0.00001 0.00000 0.00003 0.00000 2 64 8 -0.00004 0.00000 -0.00001 0.00003 0.00002 3 64 8 0.00014 0.00000 0.00001 -0.00006 0.00000 1 65 8 -0.00032 0.00000 0.00000 0.00003 -0.00002 2 65 8 0.00125 -0.00003 -0.00001 -0.00003 0.00002 3 65 8 0.00031 -0.00001 0.00001 -0.00003 0.00000 1 66 6 0.00002 -0.00003 0.00000 0.00003 -0.00004 2 66 6 0.00014 0.00002 -0.00002 0.00004 0.00000 3 66 6 -0.00007 -0.00001 0.00001 -0.00003 -0.00001 1 67 1 0.00012 -0.00012 0.00026 -0.00086 -0.00004 2 67 1 0.00032 -0.00009 0.00014 -0.00052 -0.00004 3 67 1 -0.00008 0.00013 -0.00026 0.00095 0.00010 1 68 1 -0.00006 0.00003 0.00004 -0.00028 -0.00002 2 68 1 0.00020 -0.00010 0.00004 -0.00014 -0.00002 3 68 1 -0.00001 -0.00004 0.00013 -0.00066 -0.00017 1 69 1 -0.00022 0.00056 -0.00023 0.00067 0.00061 2 69 1 -0.00004 -0.00021 0.00007 -0.00020 -0.00021 3 69 1 0.00004 0.00005 -0.00003 0.00018 0.00012 176 177 178 179 180 A A A A A Frequencies --- 3069.1782 3072.7313 3077.7162 3080.6556 3088.3078 Reduced masses --- 1.0314 1.0328 1.0871 1.0868 1.0863 Force constants --- 5.7245 5.7451 6.0672 6.0767 6.1045 IR Intensities --- 25.2718 24.2836 47.7368 27.8130 10.2470 Coord Atom Element: 1 1 6 -0.00039 -0.00001 -0.00001 -0.00003 -0.00007 2 1 6 -0.00002 0.00000 0.00000 0.00000 -0.00003 3 1 6 0.00054 0.00001 0.00000 0.00002 0.00001 1 2 6 0.00009 -0.00010 -0.00001 0.00021 -0.00043 2 2 6 0.00010 0.00019 -0.00003 -0.00077 0.00113 3 2 6 0.00003 -0.00014 0.00001 0.00048 -0.00051 1 3 6 0.00000 0.00011 0.00003 -0.00001 -0.00022 2 3 6 0.00004 0.00013 0.00004 0.00003 -0.00020 3 3 6 0.00004 0.00008 0.00002 0.00001 -0.00012 1 4 6 -0.00006 -0.00002 -0.00001 -0.00001 0.00001 2 4 6 -0.00004 -0.00001 0.00000 0.00002 0.00002 3 4 6 -0.00002 0.00007 0.00001 0.00003 0.00000 1 5 6 0.00012 0.00001 0.00000 0.00001 0.00001 2 5 6 0.00004 0.00000 0.00000 -0.00001 0.00000 3 5 6 -0.00005 -0.00001 0.00000 -0.00001 -0.00001 1 6 1 -0.00027 -0.00139 -0.00034 -0.00006 0.00212 2 6 1 -0.00046 -0.00184 -0.00043 -0.00003 0.00277 3 6 1 -0.00036 -0.00075 -0.00021 -0.00007 0.00131 1 7 1 0.00013 0.00014 0.00003 0.00009 -0.00007 2 7 1 0.00014 0.00016 0.00003 0.00002 -0.00003 3 7 1 0.00009 -0.00083 -0.00015 -0.00037 0.00012 1 8 1 0.00081 -0.00005 -0.00001 -0.00002 0.00012 2 8 1 -0.00026 0.00000 0.00000 0.00001 0.00001 3 8 1 -0.00028 0.00004 0.00001 -0.00001 -0.00009 1 9 1 0.00049 0.00102 -0.00008 -0.00277 0.00470 2 9 1 -0.00062 -0.00288 0.00024 0.00817 -0.01231 3 9 1 0.00067 0.00126 -0.00012 -0.00410 0.00627 1 10 8 0.00003 0.00001 0.00001 0.00004 0.00005 2 10 8 0.00014 0.00002 0.00001 0.00000 0.00000 3 10 8 -0.00044 0.00001 0.00000 -0.00001 0.00000 1 11 8 -0.00003 -0.00005 0.00003 0.00042 -0.00035 2 11 8 0.00003 0.00001 -0.00001 -0.00030 -0.00019 3 11 8 0.00001 0.00003 0.00000 0.00000 0.00080 1 12 8 0.00000 0.00000 0.00000 0.00001 0.00001 2 12 8 -0.00001 0.00001 0.00000 -0.00001 -0.00001 3 12 8 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 1 13 1 0.00002 0.00007 0.00002 -0.00016 -0.00012 2 13 1 0.00017 0.00004 0.00002 0.00010 -0.00004 3 13 1 0.00024 0.00005 0.00003 0.00011 0.00009 1 14 8 0.00002 0.00001 0.00000 0.00001 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0.00012 3 54 1 0.00000 0.00034 0.00095 0.00019 -0.00004 1 55 1 0.00001 -0.00012 -0.03807 0.00132 -0.00006 2 55 1 -0.00030 0.00159 0.95786 -0.03227 0.00127 3 55 1 -0.00007 0.00045 0.21248 -0.00715 0.00029 1 56 8 0.00000 -0.00001 0.00155 -0.00002 0.00000 2 56 8 0.00000 -0.00001 -0.00007 -0.00002 0.00000 3 56 8 0.00000 0.00006 -0.00086 0.00005 0.00001 1 57 8 0.00000 -0.00001 -0.00122 0.00006 0.00000 2 57 8 0.00000 0.00000 0.00015 -0.00001 0.00000 3 57 8 0.00000 0.00001 -0.00033 0.00001 0.00000 1 58 1 -0.00001 0.00005 -0.00350 0.00011 0.00002 2 58 1 0.00000 -0.00003 -0.00201 0.00004 -0.00001 3 58 1 0.00001 0.00001 0.00104 0.00009 0.00001 1 59 8 0.00000 -0.00001 -0.00027 0.00001 0.00000 2 59 8 0.00000 -0.00002 0.00035 -0.00001 0.00000 3 59 8 0.00000 0.00000 0.00004 -0.00001 0.00000 1 60 1 0.00001 0.00017 0.00319 0.00006 0.00004 2 60 1 -0.00001 0.00012 0.00190 -0.00005 0.00003 3 60 1 0.00002 -0.00001 -0.00177 0.00013 -0.00002 1 61 8 0.00001 0.00000 -0.00009 0.00007 0.00008 2 61 8 0.00000 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-0.00082 0.00258 0.00009 2 68 1 -0.00002 -0.00100 -0.00052 0.00176 0.00003 3 68 1 -0.00011 -0.00572 -0.00226 0.00656 0.00020 1 69 1 0.00004 0.00798 0.00372 -0.00579 0.00018 2 69 1 -0.00001 -0.00261 -0.00137 0.00181 -0.00008 3 69 1 0.00001 0.00127 0.00058 -0.00098 0.00001 181 182 183 184 185 A A A A A Frequencies --- 3090.2218 3097.4264 3107.2965 3113.1993 3113.7650 Reduced masses --- 1.0289 1.0874 1.0862 1.0841 1.0874 Force constants --- 5.7892 6.1469 6.1794 6.1907 6.2115 IR Intensities --- 39.6052 14.7267 3.2833 4.8579 11.8890 Coord Atom Element: 1 1 6 -0.00001 0.00000 0.00012 0.00000 0.00019 2 1 6 0.00000 0.00000 0.00008 0.00000 0.00008 3 1 6 0.00001 0.00000 -0.00014 0.00000 0.00002 1 2 6 -0.00005 0.00001 0.02823 -0.00023 0.00783 2 2 6 0.00003 -0.00002 -0.05942 0.00054 -0.02087 3 2 6 -0.00002 0.00001 0.03021 -0.00028 0.01065 1 3 6 0.00008 0.00000 0.02239 0.00064 -0.03763 2 3 6 0.00009 0.00001 0.02817 0.00084 -0.04952 3 3 6 0.00006 0.00000 0.01509 0.00043 -0.02562 1 4 6 -0.00001 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0.00000 1 62 1 -0.00013 0.00000 -0.00004 0.00011 -0.00004 2 62 1 -0.00028 -0.00012 0.00018 -0.00029 0.00000 3 62 1 0.00020 0.00004 0.00002 0.00045 0.00000 1 63 6 0.00000 0.00000 -0.00004 0.00012 0.00000 2 63 6 0.00006 -0.00001 0.00027 -0.00044 0.00000 3 63 6 0.00001 0.00000 -0.00002 -0.00031 -0.00001 1 64 8 0.00000 0.00000 -0.00001 -0.00074 0.00000 2 64 8 -0.00002 0.00000 -0.00007 0.00000 0.00000 3 64 8 0.00001 0.00000 0.00004 0.00028 0.00000 1 65 8 0.00000 0.00000 0.00001 0.00000 0.00000 2 65 8 -0.00003 0.00001 -0.00002 0.00002 0.00000 3 65 8 -0.00001 0.00000 -0.00009 0.00012 0.00000 1 66 6 -0.00007 -0.00008 0.00009 0.09028 0.00014 2 66 6 0.00002 -0.00002 0.00010 0.00472 0.00001 3 66 6 -0.00002 0.00002 0.00004 -0.03119 -0.00005 1 67 1 0.00009 0.00049 -0.00086 -0.44994 -0.00071 2 67 1 0.00004 0.00030 -0.00059 -0.27725 -0.00044 3 67 1 -0.00008 -0.00053 0.00093 0.49503 0.00079 1 68 1 0.00011 0.00008 -0.00045 0.01863 0.00002 2 68 1 0.00001 0.00005 -0.00034 0.00009 0.00000 3 68 1 0.00025 0.00029 -0.00147 -0.01049 -0.00004 1 69 1 0.00069 0.00041 0.00014 -0.63504 -0.00095 2 69 1 -0.00028 -0.00015 -0.00009 0.22386 0.00033 3 69 1 0.00009 0.00007 0.00001 -0.11190 -0.00017 191 192 193 194 195 A A A A A Frequencies --- 3189.3111 3189.9428 3195.4813 3245.6434 3585.6643 Reduced masses --- 1.1095 1.0855 1.1073 1.0913 1.0667 Force constants --- 6.6495 6.5079 6.6618 6.7734 8.0804 IR Intensities --- 5.4884 3.1123 10.6425 0.1904 306.8714 Coord Atom Element: 1 1 6 -0.00002 0.00001 -0.00001 0.00060 -0.00009 2 1 6 0.00000 0.00000 0.00000 -0.00211 -0.00001 3 1 6 0.00001 0.00000 0.00000 -0.00340 0.00004 1 2 6 -0.00004 0.00002 -0.00002 0.00004 -0.00019 2 2 6 -0.00004 -0.00001 0.00001 -0.00020 0.00000 3 2 6 0.00002 0.00000 0.00000 -0.00014 0.00004 1 3 6 -0.00002 0.00000 0.00000 0.00081 0.00002 2 3 6 -0.00004 0.00000 0.00001 0.00015 -0.00001 3 3 6 -0.00001 0.00000 0.00000 0.00011 0.00003 1 4 6 -0.00001 0.00000 0.00000 0.00045 -0.00001 2 4 6 0.00000 0.00000 0.00000 0.00104 0.00002 3 4 6 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-0.00206 -0.00002 -0.00032 3 45 1 0.55503 0.01799 0.00228 0.00002 0.00029 1 46 6 0.00016 -0.00228 0.00046 0.00000 -0.00003 2 46 6 0.00023 -0.00330 0.00069 0.00000 -0.00008 3 46 6 0.00003 0.00002 -0.00007 0.00000 0.00004 1 47 6 -0.00002 -0.00014 0.00011 0.00000 -0.00006 2 47 6 0.00004 -0.00010 -0.00020 0.00000 -0.00014 3 47 6 0.00004 0.00000 -0.00016 0.00000 -0.00020 1 48 6 0.00001 -0.00019 0.00001 0.00000 -0.00008 2 48 6 0.00002 -0.00022 0.00001 0.00000 0.00013 3 48 6 0.00003 -0.00012 -0.00003 0.00000 -0.00005 1 49 6 -0.00003 0.00068 -0.00002 0.00000 -0.00090 2 49 6 0.00011 -0.00312 0.00004 0.00000 -0.00185 3 49 6 -0.00012 0.00392 -0.00007 0.00000 -0.00073 1 50 6 -0.00088 0.03021 -0.00042 0.00000 0.00050 2 50 6 0.00240 -0.07737 0.00092 0.00000 -0.00015 3 50 6 -0.00028 0.01032 -0.00016 0.00000 -0.00011 1 51 1 -0.00237 0.03123 -0.00451 0.00001 0.00007 2 51 1 -0.00244 0.03490 -0.00564 0.00001 0.00030 3 51 1 0.00014 0.00022 0.00050 0.00000 -0.00031 1 52 1 0.00003 -0.00005 -0.00010 -0.00001 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-0.00004 0.00000 0.00000 -0.00011 2 59 8 0.00000 0.00005 -0.00001 0.00000 0.00010 3 59 8 -0.00001 0.00006 0.00000 0.00000 -0.00007 1 60 1 -0.00005 -0.00068 -0.00002 0.00000 0.00453 2 60 1 -0.00003 0.00036 0.00010 0.00000 0.00019 3 60 1 0.00004 -0.00004 -0.00009 0.00000 0.00217 1 61 8 0.00000 -0.00027 -0.00003 0.00000 0.00792 2 61 8 0.00000 0.00014 -0.00003 0.00000 0.00626 3 61 8 -0.00003 0.00051 0.00005 0.00000 -0.00922 1 62 1 -0.00008 0.00342 0.00047 0.00000 -0.11297 2 62 1 -0.00038 0.00545 0.00048 -0.00001 -0.09717 3 62 1 0.00025 -0.00319 -0.00052 0.00000 0.16270 1 63 6 -0.00016 0.00023 -0.00021 0.00000 0.00012 2 63 6 0.00087 -0.00069 0.00020 0.00000 -0.00014 3 63 6 0.00012 0.00001 -0.00006 0.00000 -0.00010 1 64 8 -0.00002 0.00001 -0.00005 0.00000 -0.00003 2 64 8 -0.00023 0.00012 -0.00021 0.00000 0.00003 3 64 8 0.00009 -0.00006 -0.00046 0.00000 0.00003 1 65 8 0.00003 -0.00011 0.00004 0.00000 -0.00006 2 65 8 -0.00021 0.00032 0.00007 0.00000 0.00009 3 65 8 -0.00035 -0.00013 -0.00002 0.00000 0.00004 1 66 6 -0.00042 0.00044 0.03114 0.00000 0.00006 2 66 6 0.00022 -0.00012 -0.00437 0.00000 0.00000 3 66 6 -0.00033 0.00101 0.08977 0.00000 -0.00003 1 67 1 -0.00073 0.00233 0.21500 0.00000 -0.00032 2 67 1 -0.00059 0.00138 0.12178 0.00000 -0.00017 3 67 1 0.00059 -0.00206 -0.21004 0.00000 0.00056 1 68 1 0.00082 -0.00300 -0.26129 0.00000 0.00026 2 68 1 0.00027 -0.00163 -0.17497 0.00000 -0.00006 3 68 1 0.00274 -0.00969 -0.81962 0.00000 -0.00050 1 69 1 0.00480 -0.00449 -0.31954 -0.00004 -0.00037 2 69 1 -0.00187 0.00163 0.10752 0.00001 0.00014 3 69 1 0.00066 -0.00039 -0.03506 -0.00001 -0.00018 196 197 198 199 200 A A A A A Frequencies --- 3651.0921 3681.6584 3701.2817 3717.7000 3726.1916 Reduced masses --- 1.0649 1.0654 1.0650 1.0659 1.0655 Force constants --- 8.3634 8.5082 8.5959 8.6802 8.7165 IR Intensities --- 140.7049 127.6649 77.0913 12.3636 15.5205 Coord Atom Element: 1 1 6 0.00004 0.00068 -0.00001 -0.00027 0.00007 2 1 6 0.00000 0.00032 0.00000 0.00004 -0.00001 3 1 6 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62 1 0.00093 1 63 6 -0.00004 2 63 6 -0.00006 3 63 6 0.00015 1 64 8 0.00001 2 64 8 0.00004 3 64 8 -0.00005 1 65 8 0.00002 2 65 8 -0.00001 3 65 8 -0.00005 1 66 6 0.00003 2 66 6 -0.00004 3 66 6 0.00004 1 67 1 0.00012 2 67 1 0.00008 3 67 1 -0.00024 1 68 1 -0.00034 2 68 1 -0.00005 3 68 1 -0.00024 1 69 1 0.00006 2 69 1 0.00007 3 69 1 0.00014 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 -- 14.6920 17.8315 23.6272 Red. masses -- 6.4607 7.8048 7.9556 Frc consts -- 0.0008 0.0015 0.0026 IR Inten -- 1.9019 1.5464 0.2458 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.00 -0.05 0.05 -0.03 0.04 0.01 0.06 2 6 -0.02 0.02 -0.02 0.01 -0.05 0.05 0.05 0.00 -0.02 3 6 -0.05 0.09 -0.03 0.01 -0.12 0.05 0.13 -0.03 -0.01 4 6 -0.05 0.13 -0.07 0.02 -0.08 0.06 0.15 -0.03 0.08 5 6 -0.05 0.11 -0.04 -0.02 0.02 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-0.01 0.03 -0.04 0.04 0.06 0.04 0.01 62 1 0.06 0.02 -0.02 0.05 -0.03 0.06 0.05 0.02 -0.01 63 6 0.01 -0.12 0.04 0.03 0.05 0.00 -0.13 -0.08 0.03 64 8 0.06 -0.17 0.00 0.06 0.06 0.02 -0.15 -0.12 -0.02 65 8 -0.03 -0.14 0.09 0.00 0.05 -0.02 -0.17 -0.09 0.05 66 6 0.12 -0.16 -0.07 0.10 0.05 0.04 -0.10 -0.11 -0.06 67 1 0.15 -0.22 -0.08 0.12 0.05 0.06 -0.12 -0.15 -0.10 68 1 0.11 -0.13 -0.08 0.09 0.03 0.05 -0.06 -0.09 -0.08 69 1 0.14 -0.12 -0.10 0.11 0.08 0.03 -0.10 -0.08 -0.03 4 5 6 A A A Frequencies -- 31.8032 43.1986 46.9478 Red. masses -- 7.1614 6.9018 6.0244 Frc consts -- 0.0043 0.0076 0.0078 IR Inten -- 2.3889 1.3792 0.5917 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.02 -0.02 0.00 0.01 0.00 0.00 -0.01 2 6 0.00 -0.07 -0.02 0.00 -0.04 -0.03 -0.01 0.02 0.06 3 6 0.02 -0.03 -0.02 0.00 0.01 -0.03 -0.05 0.00 0.05 4 6 0.04 0.05 -0.02 0.01 0.06 -0.05 -0.06 -0.01 0.01 5 6 -0.01 0.08 0.00 -0.01 0.03 -0.01 -0.03 -0.02 -0.01 6 1 0.07 -0.05 -0.04 0.02 0.00 -0.06 -0.07 0.00 0.08 7 1 0.03 0.08 -0.01 -0.01 0.12 -0.04 -0.09 -0.02 0.01 8 1 -0.03 0.15 0.00 -0.01 0.05 0.00 -0.04 -0.04 -0.03 9 1 0.02 -0.07 -0.03 0.02 -0.04 -0.05 -0.01 0.02 0.06 10 8 -0.03 -0.06 0.02 -0.02 -0.03 -0.01 0.00 0.02 0.02 11 8 -0.01 -0.10 -0.04 0.00 -0.07 -0.04 0.00 0.02 0.08 12 8 -0.03 -0.04 0.00 -0.04 0.01 0.00 -0.06 0.00 0.06 13 1 -0.04 -0.02 -0.01 -0.06 0.02 0.03 -0.07 0.00 0.05 14 8 0.10 0.07 -0.04 0.04 0.05 -0.13 -0.07 -0.02 0.01 15 1 0.17 0.06 -0.08 0.10 0.08 -0.20 -0.10 -0.02 0.04 16 6 -0.11 0.05 0.05 -0.02 -0.02 0.03 0.03 -0.02 -0.03 17 8 -0.06 -0.06 0.07 -0.11 0.06 0.01 0.07 -0.02 -0.02 18 8 -0.20 0.17 0.07 0.05 -0.08 0.05 0.03 -0.03 -0.05 19 6 0.03 -0.16 0.01 -0.18 0.12 0.04 0.08 -0.01 -0.01 20 1 0.08 -0.12 -0.08 -0.19 0.09 0.12 0.06 -0.01 -0.02 21 1 0.03 -0.23 0.06 -0.18 0.16 -0.03 0.08 0.00 0.01 22 1 0.06 -0.21 0.00 -0.23 0.17 0.06 0.10 -0.02 -0.02 23 6 -0.01 -0.04 0.03 0.02 -0.02 0.06 0.02 -0.03 0.03 24 6 0.04 -0.03 -0.06 0.00 -0.06 -0.01 0.01 -0.04 0.00 25 6 0.06 0.05 -0.08 -0.01 -0.04 -0.01 -0.02 0.00 0.00 26 6 0.04 -0.02 -0.04 0.02 0.05 -0.05 -0.04 -0.01 0.06 27 6 0.01 -0.05 -0.01 0.02 0.00 0.01 -0.01 0.00 0.07 28 1 -0.01 0.00 0.05 0.02 0.02 0.08 0.03 -0.07 0.02 29 1 0.12 0.06 -0.16 -0.07 -0.05 0.00 0.00 0.01 -0.04 30 1 -0.01 -0.01 -0.04 0.08 0.12 -0.02 -0.08 -0.03 0.05 31 1 0.00 -0.05 -0.01 0.03 0.03 0.02 0.00 0.01 0.07 32 1 0.05 -0.09 -0.10 0.01 -0.07 -0.01 0.03 -0.06 0.00 33 8 0.00 -0.05 0.02 0.02 -0.06 0.03 0.00 -0.05 0.04 34 8 0.05 0.00 -0.07 0.01 -0.06 -0.03 0.02 -0.04 -0.04 35 8 0.03 0.17 -0.03 0.04 -0.10 -0.01 -0.05 0.06 0.01 36 1 0.05 0.21 -0.08 0.02 -0.14 0.03 -0.03 0.09 -0.01 37 8 0.09 -0.06 -0.01 -0.04 0.10 -0.17 -0.02 -0.03 0.12 38 1 0.12 -0.06 0.00 -0.04 0.02 -0.17 -0.02 0.01 0.12 39 6 -0.03 -0.08 0.07 0.05 -0.07 0.14 0.10 0.01 0.02 40 8 -0.04 -0.06 0.06 0.07 -0.05 0.07 0.16 0.06 -0.18 41 8 -0.03 -0.12 0.12 0.06 -0.12 0.26 0.12 0.00 0.16 42 6 -0.05 -0.01 0.02 0.05 -0.02 -0.04 0.13 0.01 -0.30 43 1 -0.07 0.01 0.01 -0.02 -0.01 -0.06 0.04 -0.13 -0.28 44 1 -0.07 0.00 0.01 0.04 -0.01 -0.08 0.17 0.02 -0.46 45 1 0.00 0.00 0.00 0.12 0.00 -0.07 0.18 0.09 -0.25 46 6 0.00 0.03 -0.01 -0.02 0.02 -0.02 -0.03 0.00 0.00 47 6 -0.02 -0.04 0.03 0.05 0.08 0.05 -0.01 0.01 0.01 48 6 0.06 0.00 0.03 0.02 0.01 0.01 0.01 0.04 0.02 49 6 0.07 0.08 -0.02 0.02 -0.07 -0.01 0.02 0.06 -0.01 50 6 0.03 0.03 -0.03 -0.01 -0.05 -0.03 -0.01 0.00 -0.01 51 1 0.02 0.02 -0.01 -0.05 0.05 -0.04 -0.04 0.01 0.03 52 1 0.06 -0.01 0.04 0.05 -0.01 0.03 0.03 0.06 0.02 53 1 0.14 0.13 0.02 0.00 -0.10 -0.04 0.04 0.09 0.02 54 1 0.00 0.02 -0.02 -0.03 -0.06 -0.07 -0.04 -0.01 0.01 55 1 -0.08 -0.04 0.01 0.13 0.07 0.09 -0.02 0.02 -0.01 56 8 -0.03 0.02 0.01 0.03 0.05 0.02 -0.02 0.01 0.00 57 8 0.00 -0.13 0.05 0.01 0.18 0.05 -0.01 -0.01 0.03 58 1 -0.05 -0.13 0.06 0.03 0.22 0.07 -0.03 -0.02 0.03 59 8 0.12 -0.03 0.07 -0.05 0.04 -0.05 0.01 0.03 0.06 60 1 0.10 -0.08 0.10 -0.05 0.10 -0.03 0.00 0.02 0.07 61 8 0.03 0.13 -0.12 0.06 -0.10 0.03 0.01 0.09 -0.09 62 1 0.03 0.08 -0.15 0.06 -0.09 0.04 0.03 0.04 -0.11 63 6 -0.02 0.06 -0.03 -0.04 0.03 -0.03 -0.08 -0.02 -0.02 64 8 -0.07 0.08 -0.03 -0.04 0.04 -0.03 -0.10 -0.03 -0.04 65 8 0.01 0.07 -0.04 -0.05 0.03 -0.05 -0.10 -0.03 -0.02 66 6 -0.09 0.07 -0.01 0.00 0.04 0.00 -0.05 -0.03 -0.04 67 1 -0.13 0.10 -0.04 -0.01 0.04 -0.01 -0.06 -0.05 -0.07 68 1 -0.05 0.07 -0.02 0.02 0.01 -0.01 -0.01 -0.04 -0.06 69 1 -0.10 0.05 0.03 0.00 0.07 0.03 -0.05 -0.01 -0.01 7 8 9 A A A Frequencies -- 55.3742 59.1272 68.3301 Red. masses -- 5.9003 5.9079 6.5143 Frc consts -- 0.0107 0.0122 0.0179 IR Inten -- 1.0310 0.3642 4.0529 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.03 0.03 0.00 0.01 0.05 -0.04 0.03 2 6 0.01 -0.04 0.02 0.03 0.00 0.05 0.05 -0.08 0.04 3 6 -0.02 0.03 0.02 0.00 0.02 0.05 0.03 0.02 0.03 4 6 -0.03 0.04 -0.02 -0.01 0.01 0.01 0.02 0.04 -0.03 5 6 -0.01 0.00 0.00 0.00 0.02 -0.02 0.02 0.05 -0.04 6 1 -0.03 0.05 -0.01 -0.02 0.04 0.05 0.02 0.04 0.00 7 1 -0.05 0.09 -0.02 -0.04 0.00 0.01 -0.02 0.07 -0.03 8 1 -0.02 0.03 -0.02 -0.02 0.05 -0.06 -0.02 0.16 -0.10 9 1 0.00 -0.06 -0.02 0.01 -0.02 0.03 -0.02 -0.13 -0.02 10 8 0.03 -0.07 0.07 0.06 -0.03 0.06 0.10 -0.16 0.13 11 8 0.01 -0.04 0.03 0.03 0.02 0.06 0.05 -0.03 0.02 12 8 -0.02 0.06 0.09 0.00 0.04 0.08 0.02 0.06 0.12 13 1 0.01 0.04 0.08 0.06 0.02 0.02 0.16 0.01 0.00 14 8 -0.03 0.02 -0.10 -0.01 0.02 0.02 0.06 0.04 -0.07 15 1 -0.04 0.05 -0.12 -0.03 0.01 0.05 0.08 0.05 -0.10 16 6 0.03 -0.02 0.00 0.05 0.02 -0.02 0.04 0.01 -0.02 17 8 -0.09 0.18 -0.03 0.13 -0.01 -0.01 0.12 0.03 -0.01 18 8 0.13 -0.15 -0.02 -0.01 0.05 -0.06 -0.04 0.05 -0.08 19 6 -0.11 0.29 0.09 0.16 -0.01 0.00 0.16 0.06 0.05 20 1 -0.08 0.24 0.24 0.16 -0.01 0.00 0.18 0.05 0.12 21 1 -0.11 0.27 0.04 0.16 -0.02 0.02 0.15 0.04 0.05 22 1 -0.14 0.44 0.09 0.18 -0.01 -0.01 0.16 0.14 0.04 23 6 -0.01 -0.05 -0.02 0.01 0.00 0.01 -0.05 0.05 -0.02 24 6 0.03 -0.02 -0.01 0.01 0.00 0.00 0.00 0.07 -0.02 25 6 0.02 -0.03 -0.01 -0.02 -0.04 0.02 0.00 0.02 0.00 26 6 0.00 -0.09 0.03 -0.01 -0.02 0.04 0.00 0.03 -0.01 27 6 0.00 -0.07 0.01 0.01 -0.01 0.04 -0.01 0.00 0.01 28 1 -0.02 -0.06 -0.03 -0.02 0.02 0.00 -0.11 0.10 -0.03 29 1 0.07 -0.02 -0.03 -0.04 -0.04 0.06 -0.02 0.01 0.04 30 1 -0.04 -0.11 0.02 -0.03 -0.03 0.04 0.01 0.06 0.00 31 1 -0.01 -0.09 0.00 0.00 -0.01 0.04 -0.05 -0.04 0.04 32 1 0.05 -0.04 -0.01 0.02 0.02 0.03 -0.03 0.12 0.00 33 8 0.00 -0.03 -0.01 0.04 0.01 -0.02 0.03 0.09 -0.08 34 8 0.04 0.00 -0.03 0.01 0.00 -0.03 -0.02 0.05 0.01 35 8 -0.02 0.03 -0.01 -0.02 -0.09 -0.01 0.01 -0.03 -0.03 36 1 0.01 0.08 -0.02 -0.02 -0.10 0.01 0.00 -0.05 -0.01 37 8 0.03 -0.11 0.08 -0.02 -0.01 0.06 0.00 0.03 -0.06 38 1 0.03 -0.08 0.08 -0.02 0.00 0.06 0.03 -0.03 -0.05 39 6 -0.04 -0.04 -0.05 -0.01 -0.01 0.02 -0.08 0.00 0.03 40 8 -0.06 -0.04 -0.01 -0.02 -0.05 0.11 -0.12 0.07 -0.03 41 8 -0.05 -0.03 -0.12 -0.01 0.01 -0.05 -0.09 -0.09 0.12 42 6 -0.05 -0.03 0.04 -0.01 -0.02 0.15 -0.12 0.14 -0.09 43 1 -0.01 -0.03 0.04 0.02 0.04 0.13 -0.15 0.18 -0.10 44 1 -0.06 -0.03 0.06 -0.03 -0.03 0.21 -0.16 0.15 -0.07 45 1 -0.07 -0.03 0.05 -0.02 -0.06 0.12 -0.06 0.13 -0.13 46 6 0.01 0.02 0.00 -0.01 0.03 -0.04 -0.01 -0.02 0.01 47 6 -0.01 -0.02 0.00 0.03 0.03 0.03 -0.02 -0.03 -0.01 48 6 0.04 0.03 0.02 0.02 -0.03 -0.02 -0.02 -0.02 -0.01 49 6 0.04 0.07 -0.01 0.02 -0.06 -0.03 -0.02 -0.02 0.00 50 6 0.02 0.03 -0.01 0.01 -0.01 -0.06 0.01 0.01 0.00 51 1 0.02 0.01 0.01 -0.02 0.03 -0.03 0.00 -0.02 0.05 52 1 0.04 0.04 0.01 0.04 -0.06 0.01 -0.02 -0.02 -0.01 53 1 0.07 0.11 0.02 0.02 -0.09 -0.06 -0.03 -0.05 -0.02 54 1 0.00 0.02 0.02 0.01 -0.02 -0.10 0.04 0.03 0.00 55 1 -0.06 -0.02 -0.03 0.08 0.03 0.08 -0.03 -0.03 -0.02 56 8 0.00 0.01 0.00 0.00 0.03 0.00 -0.02 -0.03 -0.01 57 8 0.02 -0.10 0.01 0.00 0.11 0.04 -0.01 -0.05 -0.02 58 1 -0.02 -0.12 0.01 0.00 0.15 0.06 -0.01 -0.06 -0.03 59 8 0.08 0.01 0.07 -0.01 -0.02 -0.08 -0.02 -0.02 0.00 60 1 0.07 -0.04 0.08 -0.02 0.03 -0.05 -0.01 -0.03 -0.01 61 8 0.03 0.10 -0.08 0.03 -0.08 0.01 -0.02 -0.04 0.05 62 1 0.04 0.06 -0.09 0.03 -0.06 0.02 -0.03 0.00 0.06 63 6 0.01 0.02 -0.01 -0.06 0.02 -0.06 -0.07 -0.06 -0.02 64 8 -0.03 0.01 -0.02 -0.24 0.00 -0.16 0.03 -0.06 0.02 65 8 0.02 0.02 0.00 0.04 0.04 -0.01 -0.20 -0.08 -0.08 66 6 -0.04 0.01 -0.03 -0.24 0.01 -0.19 0.13 -0.06 0.07 67 1 -0.06 0.02 -0.05 -0.33 0.00 -0.28 0.20 -0.09 0.12 68 1 -0.01 0.02 -0.04 -0.12 0.04 -0.23 0.09 -0.12 0.09 69 1 -0.05 0.00 0.00 -0.26 -0.01 -0.08 0.17 0.02 0.02 10 11 12 A A A Frequencies -- 78.7145 84.0322 88.6054 Red. masses -- 6.0514 6.7061 6.6210 Frc consts -- 0.0221 0.0279 0.0306 IR Inten -- 6.1597 1.6446 1.1776 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.01 -0.02 0.08 -0.04 0.04 0.06 -0.02 2 6 0.01 0.04 0.00 0.00 0.06 0.03 0.08 -0.04 0.06 3 6 0.01 0.05 0.00 -0.03 -0.07 0.03 0.05 -0.13 0.06 4 6 0.01 0.00 0.02 -0.02 0.02 0.01 0.06 0.07 -0.03 5 6 0.02 0.00 0.01 -0.02 0.03 -0.01 0.02 0.12 -0.05 6 1 -0.02 0.08 -0.02 0.03 -0.15 0.12 0.14 -0.24 0.14 7 1 0.03 -0.03 0.02 -0.05 0.02 0.01 -0.04 0.14 -0.04 8 1 0.02 -0.01 0.01 0.01 -0.05 0.03 0.01 0.15 -0.07 9 1 0.00 0.03 -0.02 0.07 0.12 0.11 0.09 0.00 0.13 10 8 0.02 0.02 0.01 -0.06 0.16 -0.10 0.05 0.02 0.00 11 8 0.00 0.03 0.00 0.00 0.02 0.05 0.06 -0.03 0.04 12 8 0.07 0.08 0.01 -0.14 -0.16 -0.06 -0.15 -0.23 0.01 13 1 0.13 0.05 -0.01 -0.35 -0.06 0.04 -0.30 -0.12 0.02 14 8 -0.04 0.00 0.06 0.06 0.03 0.00 0.27 0.11 -0.13 15 1 -0.08 -0.01 0.09 0.10 0.01 -0.01 0.37 0.07 -0.17 16 6 0.04 0.01 -0.01 0.02 0.00 0.01 0.09 0.00 0.00 17 8 0.09 0.00 -0.01 -0.06 -0.02 0.01 0.12 -0.02 0.01 18 8 0.02 0.01 -0.04 0.11 -0.05 0.08 0.14 -0.04 0.02 19 6 0.08 0.01 0.00 -0.09 -0.05 -0.05 0.06 0.00 -0.01 20 1 0.07 0.01 0.00 -0.12 -0.03 -0.12 0.03 -0.01 0.00 21 1 0.08 0.02 -0.01 -0.08 -0.02 -0.03 0.06 0.04 -0.03 22 1 0.08 0.01 0.00 -0.08 -0.13 -0.05 0.04 -0.01 0.01 23 6 0.04 -0.04 0.00 0.00 0.03 0.02 0.00 -0.01 0.00 24 6 -0.02 -0.08 -0.04 0.04 0.05 0.02 -0.04 -0.03 0.00 25 6 -0.03 -0.02 -0.05 0.02 -0.01 0.05 -0.03 0.00 -0.01 26 6 -0.03 -0.01 -0.02 0.01 -0.02 0.06 -0.03 0.00 -0.01 27 6 0.01 0.01 -0.01 0.01 0.00 0.04 -0.01 -0.01 0.02 28 1 0.08 -0.05 0.02 -0.04 0.04 0.00 0.02 -0.04 0.00 29 1 -0.03 -0.01 -0.11 0.01 -0.01 0.09 -0.02 0.00 -0.04 30 1 -0.05 -0.02 -0.02 0.00 -0.04 0.05 -0.04 0.02 0.00 31 1 0.02 0.04 -0.01 0.01 -0.01 0.02 -0.04 -0.02 0.06 32 1 -0.01 -0.12 -0.06 0.06 0.07 0.06 -0.06 -0.04 -0.02 33 8 -0.02 -0.10 0.02 0.05 0.06 -0.02 -0.04 -0.03 0.02 34 8 -0.01 -0.09 -0.07 0.05 0.05 -0.01 -0.05 -0.03 0.02 35 8 -0.04 0.03 -0.03 0.01 -0.05 0.01 -0.04 0.03 0.00 36 1 -0.03 0.05 -0.05 0.01 -0.05 0.02 -0.04 0.04 -0.02 37 8 -0.04 0.00 0.02 0.02 -0.02 0.09 -0.03 0.01 -0.02 38 1 -0.04 0.03 0.02 0.01 0.02 0.09 -0.02 -0.02 -0.01 39 6 0.05 -0.04 0.01 -0.02 0.02 0.01 0.01 0.00 -0.03 40 8 0.06 -0.12 0.14 -0.05 0.03 0.05 0.02 -0.02 -0.01 41 8 0.05 0.03 -0.08 -0.03 0.02 -0.03 0.01 0.03 -0.05 42 6 0.07 -0.13 0.15 -0.05 0.08 0.06 0.02 -0.05 0.02 43 1 0.07 -0.05 0.13 -0.04 0.16 0.04 0.04 -0.08 0.03 44 1 0.08 -0.15 0.23 -0.08 0.07 0.14 0.04 -0.06 0.01 45 1 0.05 -0.19 0.11 -0.04 0.03 0.01 -0.01 -0.04 0.05 46 6 -0.07 0.01 -0.03 0.03 0.05 -0.01 -0.05 -0.01 0.01 47 6 -0.04 0.01 0.02 0.03 -0.02 0.01 -0.07 0.01 -0.03 48 6 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-0.03 -0.02 -0.06 0.03 0.05 67 1 0.25 0.07 0.26 0.18 -0.10 -0.01 -0.06 0.06 0.07 68 1 0.12 -0.06 0.22 0.19 -0.14 -0.01 -0.10 0.06 0.06 69 1 0.20 0.18 0.15 0.18 0.13 0.03 -0.07 -0.01 0.02 13 14 15 A A A Frequencies -- 95.7302 97.0456 104.0904 Red. masses -- 7.1609 7.6038 8.4751 Frc consts -- 0.0387 0.0422 0.0541 IR Inten -- 0.8256 0.8955 6.9638 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 -0.02 0.04 -0.01 0.02 0.09 -0.03 2 6 0.00 -0.02 -0.01 -0.01 0.04 0.03 0.01 0.12 -0.07 3 6 0.02 -0.01 -0.01 -0.04 -0.01 0.03 0.06 0.09 -0.07 4 6 0.02 0.00 -0.01 -0.04 0.01 0.02 0.06 0.03 0.01 5 6 0.02 -0.02 0.02 -0.03 0.02 0.00 0.06 0.03 0.02 6 1 0.02 0.00 -0.02 -0.02 -0.04 0.07 0.05 0.10 -0.08 7 1 0.02 0.03 0.00 -0.05 -0.02 0.02 0.12 -0.01 0.01 8 1 0.02 -0.02 0.03 -0.03 -0.01 0.00 0.09 -0.04 0.08 9 1 0.00 -0.02 -0.02 0.01 0.06 0.06 0.06 0.15 -0.05 10 8 0.00 -0.02 0.00 -0.03 0.07 -0.01 -0.02 0.17 -0.10 11 8 0.00 -0.02 -0.02 -0.01 0.03 0.04 0.00 0.04 -0.07 12 8 0.02 0.00 -0.01 -0.08 -0.04 0.00 0.13 0.09 -0.12 13 1 0.00 0.00 0.02 -0.14 -0.01 0.03 0.06 0.10 -0.01 14 8 0.02 -0.01 -0.05 -0.03 0.02 0.05 0.01 0.04 0.09 15 1 0.03 0.01 -0.07 -0.02 0.00 0.07 0.06 0.02 0.06 16 6 -0.01 0.00 0.01 0.01 0.00 0.00 0.08 0.04 -0.02 17 8 -0.07 0.06 -0.01 0.00 0.00 0.00 0.06 0.05 -0.02 18 8 0.02 -0.03 0.01 0.05 -0.03 0.02 0.17 -0.04 0.00 19 6 0.01 0.03 0.02 0.00 -0.01 -0.02 0.06 0.01 -0.06 20 1 0.06 0.04 0.02 -0.02 -0.01 -0.04 0.06 0.03 -0.10 21 1 0.01 -0.03 0.05 0.00 0.00 0.00 0.06 0.00 -0.04 22 1 0.03 0.06 0.01 0.01 -0.04 -0.02 0.07 -0.03 -0.06 23 6 0.01 -0.01 0.05 -0.04 0.03 -0.05 -0.02 -0.01 -0.06 24 6 0.01 -0.01 0.02 0.02 0.05 -0.08 -0.01 -0.01 -0.02 25 6 0.09 0.13 -0.03 -0.02 0.00 -0.05 0.03 -0.04 -0.02 26 6 0.05 0.01 0.00 -0.04 -0.02 0.01 0.02 -0.12 0.00 27 6 0.02 0.00 0.00 -0.03 0.00 0.01 0.01 -0.04 -0.09 28 1 0.08 -0.04 0.06 -0.13 0.07 -0.08 -0.03 0.06 -0.04 29 1 0.20 0.15 -0.18 -0.03 0.00 -0.01 0.09 -0.03 -0.03 30 1 -0.02 -0.03 -0.01 -0.10 -0.04 0.00 -0.05 -0.24 -0.05 31 1 0.02 0.00 -0.01 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-0.08 0.00 0.02 50 6 0.00 -0.04 0.00 0.05 -0.01 -0.04 -0.04 0.00 0.04 51 1 0.00 -0.03 0.01 0.11 -0.19 0.00 -0.04 0.02 0.01 52 1 -0.07 -0.24 0.00 0.09 -0.06 0.04 -0.08 0.04 -0.03 53 1 0.01 -0.09 0.01 0.14 0.01 -0.02 -0.11 0.00 0.02 54 1 0.01 -0.04 -0.02 0.09 0.01 -0.02 -0.04 0.00 0.05 55 1 0.17 -0.01 0.16 0.28 0.00 0.07 -0.09 0.01 -0.05 56 8 0.00 -0.02 0.02 -0.11 -0.19 -0.10 0.00 0.02 0.02 57 8 -0.03 0.21 0.06 -0.10 0.22 0.28 -0.02 -0.03 -0.09 58 1 0.02 0.27 0.08 -0.10 0.17 0.26 0.00 -0.02 -0.10 59 8 -0.02 -0.12 -0.22 0.09 -0.03 -0.03 -0.10 0.03 0.00 60 1 -0.03 -0.05 -0.20 0.05 0.00 0.05 -0.08 0.03 -0.03 61 8 -0.12 -0.07 0.00 0.06 0.03 -0.08 -0.07 -0.01 0.05 62 1 -0.14 -0.03 0.00 0.09 -0.02 -0.09 -0.09 0.01 0.05 63 6 -0.04 -0.04 -0.02 0.07 -0.05 -0.01 -0.01 0.01 0.04 64 8 -0.05 -0.04 -0.03 0.17 0.00 0.08 -0.03 0.00 0.02 65 8 -0.07 -0.04 -0.03 0.09 -0.04 -0.06 0.02 0.01 0.06 66 6 0.02 -0.04 0.00 -0.02 -0.01 0.07 -0.06 0.00 0.00 67 1 0.02 -0.06 0.00 -0.02 0.07 0.12 -0.07 0.00 -0.02 68 1 0.04 -0.08 0.00 -0.13 0.04 0.09 -0.07 0.03 -0.01 69 1 0.03 0.00 0.03 -0.06 -0.14 -0.02 -0.07 -0.02 -0.01 16 17 18 A A A Frequencies -- 116.8073 119.9842 127.3167 Red. masses -- 5.8882 5.6609 5.9555 Frc consts -- 0.0473 0.0480 0.0569 IR Inten -- 1.7106 9.3791 3.8802 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 -0.04 0.00 -0.02 0.02 0.01 0.03 0.05 2 6 -0.03 -0.01 -0.02 0.00 0.00 0.02 0.01 0.07 0.01 3 6 -0.04 0.03 -0.02 0.00 -0.02 0.02 0.03 0.02 0.01 4 6 -0.04 0.05 0.01 0.00 0.00 0.00 0.03 0.01 0.04 5 6 -0.10 0.21 -0.12 0.01 -0.03 0.02 0.06 -0.11 0.15 6 1 -0.04 0.03 -0.03 0.01 -0.02 0.03 0.04 0.01 0.02 7 1 -0.03 -0.18 -0.03 -0.01 0.04 0.01 0.06 0.15 0.07 8 1 -0.14 0.31 -0.19 0.01 -0.04 0.03 0.11 -0.24 0.24 9 1 -0.04 -0.03 -0.05 -0.01 0.00 0.03 0.09 0.13 0.06 10 8 -0.01 -0.04 0.05 0.00 0.00 0.01 -0.07 0.17 -0.07 11 8 -0.03 -0.03 -0.03 0.00 0.01 0.00 -0.01 -0.02 -0.01 12 8 -0.05 0.03 -0.01 -0.02 -0.02 0.01 0.04 0.01 -0.01 13 1 0.13 0.00 -0.21 -0.06 -0.01 0.05 -0.14 0.05 0.19 14 8 0.01 0.13 0.32 0.01 -0.02 -0.06 -0.02 -0.05 -0.14 15 1 0.02 -0.03 0.47 0.00 0.01 -0.08 0.00 0.05 -0.26 16 6 0.04 -0.02 -0.01 0.00 0.00 0.00 0.04 0.04 0.01 17 8 0.14 -0.08 0.00 0.01 0.01 0.00 0.20 -0.02 0.03 18 8 0.10 -0.09 -0.01 -0.02 0.01 -0.01 -0.03 0.07 -0.04 19 6 -0.04 0.03 0.01 0.02 0.01 0.01 0.01 0.07 0.01 20 1 -0.13 -0.02 0.07 0.03 0.01 0.02 -0.08 0.04 0.04 21 1 -0.03 0.15 -0.06 0.02 0.00 0.01 0.03 0.20 -0.06 22 1 -0.09 0.02 0.03 0.02 0.02 0.01 -0.04 0.03 0.04 23 6 0.00 -0.04 0.03 -0.03 0.01 -0.04 0.02 -0.05 0.07 24 6 -0.01 -0.05 0.01 -0.02 0.02 -0.05 -0.01 -0.08 0.05 25 6 0.00 0.00 -0.01 -0.02 0.01 -0.05 -0.02 -0.04 0.04 26 6 0.01 0.02 -0.03 -0.04 0.00 -0.02 0.00 0.00 0.01 27 6 -0.01 -0.02 -0.01 -0.03 0.00 -0.01 0.01 -0.01 0.01 28 1 0.05 -0.06 0.05 -0.06 0.02 -0.06 0.10 -0.07 0.10 29 1 0.01 0.01 -0.05 -0.02 0.01 -0.06 -0.03 -0.04 0.03 30 1 0.05 0.06 -0.01 -0.07 -0.01 -0.02 0.05 0.02 0.02 31 1 0.00 0.00 -0.01 -0.04 0.00 0.00 0.03 0.01 0.01 32 1 0.02 -0.10 -0.02 -0.03 0.03 -0.05 0.03 -0.13 0.05 33 8 -0.05 -0.07 0.08 0.00 0.02 -0.08 -0.06 -0.09 0.14 34 8 0.01 -0.04 -0.02 -0.02 0.02 -0.02 0.02 -0.06 -0.03 35 8 0.03 0.04 0.03 -0.05 0.02 -0.06 0.01 -0.03 0.07 36 1 0.02 0.03 0.01 -0.03 0.05 -0.05 0.01 -0.04 0.07 37 8 0.00 0.03 -0.12 -0.03 -0.01 0.02 -0.04 0.03 -0.05 38 1 -0.02 -0.02 -0.13 -0.02 0.00 0.02 -0.07 0.03 -0.06 39 6 -0.04 -0.02 -0.02 0.01 0.00 0.00 -0.05 -0.02 0.00 40 8 -0.07 0.04 -0.09 0.05 -0.08 0.07 -0.12 0.13 -0.13 41 8 -0.04 -0.05 -0.02 0.02 0.03 0.00 -0.06 -0.09 0.00 42 6 -0.06 0.00 -0.01 0.04 -0.05 -0.03 -0.10 0.06 0.05 43 1 -0.02 -0.01 0.00 -0.02 -0.06 -0.04 0.01 0.10 0.07 44 1 -0.04 -0.01 0.00 0.03 -0.04 -0.06 -0.07 0.03 0.15 45 1 -0.11 -0.01 0.01 0.09 -0.04 -0.05 -0.22 0.00 0.07 46 6 0.00 0.02 -0.01 -0.04 0.13 0.00 -0.01 -0.01 -0.03 47 6 0.03 0.00 0.03 -0.01 0.02 0.09 0.01 0.00 0.00 48 6 0.03 -0.03 0.01 0.00 -0.08 0.03 0.03 0.00 0.00 49 6 0.03 -0.02 0.00 0.01 -0.03 0.01 0.03 0.00 -0.02 50 6 0.00 -0.02 -0.01 -0.02 0.02 -0.02 -0.01 -0.03 -0.03 51 1 -0.03 0.05 -0.03 -0.10 0.18 -0.03 -0.01 0.00 -0.05 52 1 0.02 -0.05 0.02 -0.02 -0.16 0.07 0.04 0.01 0.00 53 1 0.05 -0.01 0.01 0.06 -0.03 0.00 0.04 0.01 -0.01 54 1 -0.02 -0.03 -0.03 -0.03 0.00 -0.08 -0.04 -0.04 -0.03 55 1 0.01 -0.01 0.06 -0.08 0.00 0.19 0.01 0.00 0.00 56 8 0.04 0.05 0.04 0.05 0.19 0.13 -0.01 0.00 -0.02 57 8 0.04 -0.01 0.01 0.05 -0.03 0.00 0.00 -0.01 0.03 58 1 0.02 0.04 0.04 0.00 0.11 0.09 -0.03 0.01 0.04 59 8 0.04 -0.03 -0.02 0.05 -0.09 -0.06 0.03 0.00 0.02 60 1 0.04 -0.03 0.00 0.04 -0.09 -0.04 0.02 0.00 0.04 61 8 0.02 0.00 -0.03 -0.04 -0.01 0.00 0.05 0.01 -0.06 62 1 0.02 -0.02 -0.04 -0.08 0.02 -0.01 0.08 -0.04 -0.07 63 6 0.01 0.00 0.00 -0.01 0.04 0.04 0.01 0.00 -0.03 64 8 0.07 -0.02 0.00 0.29 -0.05 0.08 0.11 0.00 0.02 65 8 0.00 -0.01 0.03 -0.15 -0.02 0.12 -0.03 -0.01 -0.04 66 6 0.00 -0.01 -0.06 -0.08 -0.02 -0.18 -0.06 0.00 -0.06 67 1 -0.04 -0.01 -0.09 -0.20 0.02 -0.27 -0.11 0.04 -0.09 68 1 0.02 0.04 -0.08 -0.13 0.25 -0.22 -0.09 0.10 -0.08 69 1 -0.02 -0.07 -0.05 -0.18 -0.31 -0.23 -0.11 -0.13 -0.08 19 20 21 A A A Frequencies -- 134.7941 143.9222 150.7478 Red. masses -- 4.8077 5.3378 5.3351 Frc consts -- 0.0515 0.0651 0.0714 IR Inten -- 1.6919 3.2573 0.7427 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.05 -0.04 0.00 0.03 0.02 -0.02 -0.04 2 6 -0.03 0.02 0.01 -0.02 -0.01 0.00 0.01 -0.02 -0.05 3 6 -0.01 -0.01 0.01 -0.03 -0.01 0.00 0.03 0.00 -0.05 4 6 -0.01 0.01 0.03 -0.03 0.00 0.02 0.04 -0.01 -0.04 5 6 -0.01 -0.03 0.08 -0.03 0.00 0.03 0.02 0.03 -0.07 6 1 0.00 -0.03 0.03 -0.01 -0.03 0.01 0.02 0.02 -0.07 7 1 0.01 0.07 0.04 -0.01 0.01 0.02 0.03 -0.03 -0.05 8 1 0.00 -0.08 0.12 -0.03 -0.01 0.04 0.00 0.08 -0.09 9 1 0.01 0.04 0.04 0.00 0.00 0.00 -0.04 -0.05 -0.07 10 8 -0.06 0.06 -0.01 -0.05 0.01 0.01 0.04 -0.07 -0.01 11 8 -0.03 -0.02 -0.02 -0.02 -0.04 -0.01 0.01 0.03 -0.01 12 8 -0.04 -0.03 -0.01 -0.06 -0.03 -0.01 0.10 0.02 -0.07 13 1 -0.11 0.00 0.04 -0.08 -0.01 -0.02 0.25 -0.03 -0.21 14 8 -0.02 -0.01 -0.04 -0.04 0.00 0.02 0.08 0.01 -0.02 15 1 -0.01 0.03 -0.09 -0.05 0.00 0.02 0.11 -0.02 -0.02 16 6 0.01 0.00 0.02 -0.01 -0.01 0.02 -0.01 -0.02 -0.02 17 8 0.22 -0.07 0.05 0.15 -0.07 0.04 0.06 -0.09 -0.01 18 8 -0.06 0.03 -0.05 -0.06 0.01 -0.02 -0.06 0.04 -0.02 19 6 -0.05 0.11 0.06 -0.08 0.09 0.07 -0.17 0.04 -0.02 20 1 -0.18 0.04 0.16 -0.20 0.03 0.16 -0.30 -0.02 0.05 21 1 -0.03 0.29 -0.06 -0.06 0.25 -0.02 -0.15 0.21 -0.10 22 1 -0.13 0.10 0.10 -0.14 0.10 0.09 -0.23 0.01 0.01 23 6 -0.05 0.00 -0.05 -0.01 0.00 0.00 0.02 0.00 0.01 24 6 -0.01 0.02 -0.05 0.03 0.04 0.01 0.00 0.01 0.12 25 6 -0.01 0.02 -0.05 0.08 0.05 0.00 -0.02 -0.06 0.14 26 6 -0.02 0.00 -0.03 0.06 0.00 0.00 0.01 -0.05 0.06 27 6 -0.04 -0.02 -0.02 0.01 -0.02 0.00 0.02 0.00 -0.01 28 1 -0.09 0.01 -0.06 -0.03 -0.01 -0.01 0.06 -0.02 0.02 29 1 0.01 0.02 -0.07 0.11 0.05 -0.02 -0.02 -0.07 0.20 30 1 -0.03 0.02 -0.03 0.05 0.02 0.00 0.07 -0.11 0.04 31 1 -0.05 -0.03 -0.02 0.01 -0.03 -0.02 0.03 0.00 -0.03 32 1 -0.02 0.03 -0.05 0.01 0.03 -0.01 0.05 0.02 0.17 33 8 -0.01 0.02 -0.08 0.01 0.03 0.00 -0.02 0.01 0.08 34 8 -0.01 0.02 0.00 0.01 0.04 0.04 0.03 0.07 0.05 35 8 -0.03 0.05 -0.06 0.10 0.08 0.04 -0.02 -0.09 0.12 36 1 -0.01 0.07 -0.05 0.05 0.02 -0.02 0.00 -0.07 0.16 37 8 -0.01 -0.01 -0.06 0.12 -0.04 -0.01 -0.04 -0.02 0.06 38 1 -0.03 -0.02 -0.06 0.09 -0.04 -0.02 -0.07 0.00 0.05 39 6 -0.02 -0.02 -0.02 0.01 0.00 0.00 0.02 0.00 0.01 40 8 0.02 -0.09 0.04 0.05 -0.11 0.13 0.03 -0.06 0.08 41 8 -0.01 0.01 -0.01 0.01 0.08 -0.08 0.02 0.02 0.00 42 6 0.00 -0.06 -0.08 0.02 0.00 -0.11 0.02 0.02 -0.05 43 1 -0.07 -0.14 -0.07 -0.13 0.02 -0.15 -0.06 0.01 -0.06 44 1 -0.01 -0.04 -0.18 -0.03 0.04 -0.19 -0.02 0.05 -0.11 45 1 0.07 0.00 -0.06 0.19 0.05 -0.18 0.12 0.07 -0.07 46 6 0.01 0.02 0.03 0.03 -0.05 -0.01 0.00 0.04 0.00 47 6 0.03 0.00 0.04 0.01 -0.01 -0.06 -0.05 0.00 -0.01 48 6 0.01 -0.04 0.02 -0.01 0.05 -0.01 -0.01 -0.01 -0.04 49 6 0.01 0.00 0.03 -0.01 -0.03 0.00 -0.01 0.10 0.00 50 6 0.01 0.00 0.03 0.04 0.01 0.00 0.00 0.09 0.01 51 1 -0.01 0.03 0.02 0.06 -0.08 0.03 0.06 -0.01 0.04 52 1 -0.02 -0.09 0.02 0.04 0.14 -0.04 -0.10 -0.10 -0.04 53 1 0.04 0.02 0.04 -0.07 -0.08 -0.04 0.01 0.12 0.01 54 1 0.02 0.01 0.02 0.07 0.02 0.01 -0.02 0.09 0.03 55 1 0.03 0.00 0.08 0.02 0.00 -0.13 -0.02 0.00 0.00 56 8 0.04 0.04 0.05 0.00 -0.08 -0.06 -0.10 -0.02 -0.06 57 8 0.04 0.02 0.01 0.00 -0.02 -0.05 -0.09 0.02 0.06 58 1 0.05 0.04 0.02 0.03 -0.08 -0.09 -0.11 -0.01 0.05 59 8 0.06 -0.05 -0.05 -0.09 0.08 0.08 0.13 -0.06 -0.13 60 1 0.06 -0.06 -0.05 -0.07 0.10 0.04 0.12 -0.11 -0.11 61 8 -0.03 0.03 0.00 0.05 -0.09 0.10 -0.07 0.13 -0.03 62 1 -0.06 0.04 -0.01 0.03 -0.03 0.11 0.01 0.09 0.01 63 6 0.02 0.00 0.04 -0.01 -0.02 -0.05 -0.02 0.00 -0.01 64 8 -0.16 -0.02 -0.06 0.07 0.03 0.04 0.01 -0.02 -0.02 65 8 0.11 0.01 0.11 -0.08 -0.02 -0.15 -0.06 -0.01 0.01 66 6 0.18 -0.03 0.06 -0.17 0.03 -0.02 0.00 -0.02 -0.04 67 1 0.24 -0.12 0.07 -0.20 0.11 -0.01 0.03 -0.02 -0.01 68 1 0.27 -0.20 0.07 -0.25 0.13 -0.01 -0.04 -0.01 -0.02 69 1 0.25 0.22 0.14 -0.22 -0.14 -0.08 0.00 -0.03 -0.08 22 23 24 A A A Frequencies -- 154.8248 161.8472 168.1388 Red. masses -- 4.0617 4.7769 5.0175 Frc consts -- 0.0574 0.0737 0.0836 IR Inten -- 1.4851 3.4036 6.5734 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.01 0.05 -0.01 -0.05 0.03 0.04 -0.03 2 6 0.01 0.01 0.02 0.05 0.00 0.03 0.06 -0.02 0.06 3 6 0.01 0.01 0.02 0.01 0.00 0.02 0.00 0.01 0.06 4 6 0.00 0.01 0.02 0.00 -0.02 -0.02 -0.02 0.00 0.02 5 6 0.01 -0.01 0.04 0.03 0.00 -0.07 0.02 -0.02 0.00 6 1 0.00 0.02 0.02 -0.01 0.02 0.02 -0.03 0.04 0.04 7 1 0.01 0.03 0.02 -0.03 -0.04 -0.03 -0.02 -0.03 0.02 8 1 0.03 -0.04 0.06 0.02 0.00 -0.10 0.03 -0.08 0.01 9 1 0.04 0.04 0.04 0.03 -0.01 0.03 0.15 0.04 0.09 10 8 -0.02 0.06 -0.01 0.07 -0.01 -0.02 0.00 0.08 -0.05 11 8 0.00 -0.03 0.00 0.06 0.04 0.06 0.06 -0.10 0.05 12 8 0.01 0.03 0.05 0.03 0.02 0.06 -0.03 0.06 0.18 13 1 -0.07 0.04 0.16 0.09 -0.01 0.03 -0.17 0.06 0.39 14 8 -0.01 0.00 0.00 0.01 -0.02 -0.01 -0.08 -0.02 0.05 15 1 -0.02 0.02 0.00 -0.03 -0.03 0.03 -0.14 -0.01 0.09 16 6 0.01 0.02 0.00 0.01 0.01 -0.03 0.02 0.03 -0.02 17 8 -0.09 0.09 -0.02 -0.01 -0.07 -0.02 -0.02 -0.01 -0.02 18 8 0.08 -0.03 0.01 -0.03 0.08 0.01 0.03 0.05 0.01 19 6 0.15 -0.07 -0.04 -0.18 -0.01 -0.07 -0.07 -0.03 -0.09 20 1 0.28 0.00 -0.13 -0.29 -0.03 -0.07 -0.11 -0.02 -0.15 21 1 0.13 -0.24 0.05 -0.16 0.13 -0.11 -0.06 0.01 -0.09 22 1 0.20 -0.07 -0.06 -0.20 -0.08 -0.05 -0.07 -0.12 -0.08 23 6 -0.01 -0.03 0.03 0.05 0.00 0.01 0.00 -0.03 -0.01 24 6 -0.02 -0.03 0.05 0.00 -0.04 -0.02 0.04 0.01 -0.01 25 6 -0.01 -0.01 0.04 -0.03 0.00 -0.02 0.06 -0.02 -0.02 26 6 0.01 0.03 -0.01 -0.03 0.01 0.03 0.06 -0.01 -0.02 27 6 -0.01 -0.01 0.01 0.03 0.01 0.04 0.02 -0.08 0.04 28 1 0.03 -0.06 0.04 0.04 -0.01 0.01 -0.06 -0.02 -0.04 29 1 -0.02 -0.01 0.03 -0.01 0.00 -0.07 0.05 -0.02 0.01 30 1 0.07 0.09 0.01 -0.06 0.01 0.02 0.10 0.09 0.02 31 1 -0.01 -0.01 0.02 0.03 0.03 0.07 -0.01 -0.10 0.06 32 1 0.02 -0.06 0.05 -0.03 -0.01 -0.02 0.02 0.03 -0.02 33 8 -0.06 -0.04 0.09 0.07 -0.02 -0.02 0.06 0.02 -0.06 34 8 0.00 -0.01 0.00 -0.01 -0.12 -0.03 0.03 0.04 0.06 35 8 0.02 0.00 0.08 -0.06 0.06 -0.01 0.03 -0.04 -0.05 36 1 0.01 -0.02 0.07 -0.04 0.09 -0.05 0.06 -0.02 -0.01 37 8 -0.03 0.06 -0.13 -0.06 0.03 0.05 0.05 0.00 -0.17 38 1 -0.03 -0.02 -0.14 -0.08 0.05 0.04 0.01 -0.08 -0.19 39 6 -0.04 -0.02 0.00 0.01 -0.01 0.00 0.01 -0.03 -0.02 40 8 -0.02 -0.13 0.15 -0.05 0.00 0.09 0.01 -0.01 -0.06 41 8 -0.04 0.04 -0.11 -0.01 -0.02 -0.09 0.01 -0.04 0.01 42 6 -0.06 0.06 -0.20 -0.06 0.19 -0.08 0.02 -0.08 0.05 43 1 -0.28 0.04 -0.25 -0.14 0.32 -0.14 0.09 -0.16 0.09 44 1 -0.15 0.11 -0.35 -0.17 0.22 -0.02 0.05 -0.09 0.02 45 1 0.20 0.15 -0.28 0.10 0.17 -0.19 -0.06 -0.06 0.13 46 6 0.00 0.01 -0.01 0.00 -0.06 0.03 0.02 -0.01 0.06 47 6 0.00 0.00 0.00 0.06 0.00 0.02 -0.02 0.01 -0.03 48 6 0.01 0.00 0.00 -0.01 -0.02 0.02 -0.03 0.00 -0.04 49 6 0.01 0.02 0.00 0.00 -0.04 0.01 -0.03 0.08 0.03 50 6 -0.01 0.01 0.00 -0.01 -0.11 0.03 0.02 0.05 0.06 51 1 0.01 0.00 -0.01 -0.06 -0.01 -0.01 0.05 -0.02 0.10 52 1 -0.01 -0.02 0.00 0.02 0.00 0.02 -0.11 -0.07 -0.05 53 1 0.02 0.02 0.00 0.02 0.03 0.07 -0.04 0.11 0.05 54 1 -0.02 0.00 0.00 -0.02 -0.11 0.05 0.02 0.05 0.11 55 1 0.00 0.00 0.00 0.07 0.00 0.04 0.00 0.01 -0.03 56 8 -0.02 0.00 -0.02 0.11 0.01 0.09 0.00 -0.02 0.00 57 8 -0.01 0.00 0.03 0.09 0.03 -0.07 -0.02 0.04 -0.06 58 1 -0.03 0.00 0.03 0.13 0.08 -0.06 0.07 -0.03 -0.12 59 8 0.04 -0.02 -0.02 -0.07 0.00 0.03 0.06 -0.03 -0.13 60 1 0.03 -0.03 0.00 -0.06 0.04 0.02 0.07 -0.05 -0.17 61 8 0.01 0.02 -0.02 -0.02 0.02 -0.12 -0.08 0.10 0.00 62 1 0.03 0.00 -0.01 -0.02 -0.05 -0.16 -0.06 0.09 0.02 63 6 0.01 0.00 0.00 0.00 -0.02 0.03 -0.03 -0.02 0.04 64 8 -0.01 -0.02 -0.03 -0.03 0.01 0.05 -0.03 0.01 0.07 65 8 0.03 0.00 0.02 0.03 -0.01 0.00 -0.08 -0.02 -0.01 66 6 0.04 -0.02 -0.02 -0.05 0.01 0.06 -0.11 0.01 0.07 67 1 0.04 -0.04 -0.03 -0.13 0.03 0.00 -0.11 0.04 0.09 68 1 0.05 -0.03 -0.03 0.04 0.02 0.03 -0.16 0.03 0.08 69 1 0.05 0.01 -0.02 -0.07 -0.02 0.15 -0.13 -0.05 0.03 25 26 27 A A A Frequencies -- 174.3581 186.4558 201.0800 Red. masses -- 4.9184 4.5269 1.0665 Frc consts -- 0.0881 0.0927 0.0254 IR Inten -- 12.8838 5.3241 0.0678 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 -0.06 0.01 -0.02 0.03 0.00 0.00 0.00 2 6 0.06 -0.02 0.05 0.01 0.00 -0.03 0.00 0.00 0.00 3 6 0.02 0.00 0.06 -0.03 0.00 -0.03 0.00 0.00 0.00 4 6 0.00 -0.02 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 5 6 0.04 0.00 -0.05 -0.01 -0.01 0.02 0.00 0.00 0.00 6 1 -0.02 0.04 0.03 0.00 -0.04 0.01 0.00 0.00 0.00 7 1 -0.03 -0.04 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 8 1 0.03 -0.02 -0.07 -0.01 -0.03 0.01 0.00 0.00 0.00 9 1 0.09 0.01 0.08 0.02 -0.01 -0.06 0.00 0.00 0.00 10 8 0.05 0.03 -0.04 0.00 -0.01 0.01 0.00 0.00 0.00 11 8 0.06 -0.03 0.06 0.02 -0.01 -0.01 0.00 0.00 0.00 12 8 0.03 0.06 0.16 -0.12 -0.05 -0.05 -0.01 0.00 0.00 13 1 -0.01 0.03 0.28 -0.20 0.01 -0.05 -0.02 0.00 0.01 14 8 0.00 -0.01 0.01 -0.11 -0.01 0.04 -0.01 0.00 0.00 15 1 -0.04 -0.02 0.06 -0.16 0.00 0.07 -0.01 0.00 0.00 16 6 0.02 0.02 -0.04 0.00 -0.01 0.04 0.00 0.00 0.00 17 8 -0.01 -0.05 -0.04 0.01 0.01 0.04 0.00 0.00 0.00 18 8 0.01 0.07 0.00 -0.03 0.01 0.03 0.00 0.00 0.00 19 6 -0.16 -0.02 -0.11 0.04 0.04 0.09 0.00 0.00 0.00 20 1 -0.28 -0.03 -0.15 0.09 0.02 0.14 0.01 0.00 0.01 21 1 -0.14 0.11 -0.12 0.03 0.00 0.07 0.00 0.00 0.00 22 1 -0.17 -0.13 -0.09 0.02 0.11 0.09 0.00 0.01 0.00 23 6 -0.01 -0.01 0.01 0.10 -0.02 0.02 0.00 0.00 0.00 24 6 0.00 0.00 -0.02 0.05 -0.04 -0.03 0.00 0.01 0.01 25 6 0.02 0.03 -0.02 0.07 -0.03 -0.04 0.00 0.00 0.01 26 6 0.01 0.00 0.00 0.08 -0.01 -0.01 0.01 0.00 0.00 27 6 0.00 -0.03 0.03 0.08 -0.01 0.00 0.00 0.00 0.00 28 1 -0.02 -0.01 0.01 0.10 -0.03 0.01 0.00 0.00 -0.01 29 1 0.04 0.04 -0.05 0.04 -0.03 -0.01 0.01 0.00 0.01 30 1 -0.03 0.02 0.01 0.06 0.01 -0.01 0.01 0.00 0.00 31 1 -0.03 -0.05 0.06 0.10 0.01 -0.01 0.00 -0.01 0.00 32 1 0.00 -0.02 -0.04 0.01 -0.03 -0.06 0.00 0.01 0.01 33 8 -0.02 -0.01 0.01 0.09 -0.03 0.00 0.01 0.01 -0.01 34 8 -0.01 0.02 -0.03 0.02 -0.05 0.00 0.00 0.01 0.01 35 8 0.03 0.07 0.00 0.07 -0.09 -0.07 0.01 -0.01 0.01 36 1 -0.01 0.02 -0.06 0.07 -0.10 -0.05 0.00 -0.01 0.01 37 8 0.05 -0.04 0.01 0.09 -0.01 -0.01 0.01 0.00 -0.01 38 1 0.00 -0.02 -0.01 0.10 -0.02 -0.01 0.01 -0.01 -0.01 39 6 -0.01 -0.01 0.00 0.08 -0.01 -0.01 0.00 0.00 0.00 40 8 0.00 -0.01 -0.01 0.01 0.05 0.04 0.00 0.00 0.00 41 8 -0.01 0.00 0.00 0.07 -0.04 -0.06 0.00 0.00 0.00 42 6 -0.01 -0.03 -0.01 0.02 0.22 0.02 0.00 0.00 0.00 43 1 -0.01 -0.06 0.00 0.04 0.50 -0.06 0.01 0.00 0.00 44 1 0.01 -0.03 -0.04 -0.08 0.22 0.27 0.00 0.00 0.01 45 1 -0.01 -0.02 0.00 0.09 0.10 -0.15 0.00 -0.01 0.00 46 6 -0.05 0.07 -0.07 -0.06 0.06 -0.01 0.00 0.00 0.00 47 6 -0.08 -0.01 0.01 -0.10 0.01 0.00 -0.01 0.00 0.00 48 6 -0.01 0.01 0.02 -0.06 0.00 -0.02 -0.01 0.00 0.00 49 6 -0.01 -0.06 -0.04 -0.04 0.02 -0.02 -0.01 0.00 0.00 50 6 -0.03 0.03 -0.08 -0.04 0.01 -0.01 0.00 0.00 0.00 51 1 -0.03 0.05 -0.08 -0.04 0.05 -0.01 0.01 -0.01 0.00 52 1 0.06 0.06 0.03 -0.06 -0.03 -0.01 0.00 0.01 0.00 53 1 -0.01 -0.13 -0.10 -0.04 0.03 -0.02 0.00 0.01 0.00 54 1 -0.04 0.02 -0.15 -0.09 -0.01 -0.04 0.00 0.01 0.00 55 1 -0.10 -0.01 0.01 -0.12 0.00 0.01 0.00 0.00 0.00 56 8 -0.11 0.04 -0.05 -0.09 0.04 -0.01 -0.01 -0.01 0.00 57 8 -0.09 -0.05 0.10 -0.10 -0.01 0.02 -0.02 0.00 0.01 58 1 -0.23 0.01 0.17 -0.16 0.03 0.05 -0.03 0.01 0.02 59 8 -0.08 0.03 0.10 -0.04 -0.01 -0.04 -0.02 0.00 0.01 60 1 -0.10 0.04 0.15 -0.05 -0.01 -0.02 -0.02 0.00 0.01 61 8 0.03 -0.12 0.07 -0.04 0.02 -0.04 -0.02 0.01 -0.01 62 1 -0.01 -0.03 0.09 -0.02 0.00 -0.03 -0.01 0.01 -0.01 63 6 0.01 0.04 -0.04 -0.02 0.02 0.03 0.01 0.00 -0.01 64 8 0.05 -0.02 -0.09 0.00 -0.02 -0.01 0.02 0.00 0.00 65 8 0.06 0.03 0.07 0.01 0.02 0.12 0.00 0.00 -0.01 66 6 0.15 -0.01 -0.11 0.04 -0.02 -0.02 0.03 0.00 0.00 67 1 0.23 -0.07 -0.07 0.12 -0.04 0.04 -0.40 0.03 -0.38 68 1 0.10 -0.04 -0.09 -0.04 -0.03 0.01 0.57 0.02 -0.17 69 1 0.19 0.07 -0.18 0.07 0.02 -0.10 -0.08 -0.06 0.57 28 29 30 A A A Frequencies -- 209.0793 211.5190 217.2624 Red. masses -- 1.4988 2.4065 5.8607 Frc consts -- 0.0386 0.0634 0.1630 IR Inten -- 0.2366 1.6242 5.0891 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.00 0.07 -0.02 -0.01 -0.10 0.03 0.02 2 6 -0.02 -0.01 0.01 0.03 0.02 0.00 -0.03 -0.03 0.00 3 6 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 4 6 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.02 5 6 -0.02 0.01 0.01 0.04 -0.01 -0.02 -0.06 0.01 0.04 6 1 -0.01 0.02 -0.02 0.02 -0.03 0.03 -0.02 0.03 -0.05 7 1 -0.01 0.01 0.01 0.00 -0.02 -0.01 0.01 0.02 0.02 8 1 -0.02 0.02 0.03 0.04 -0.03 -0.05 -0.05 0.02 0.09 9 1 0.00 0.00 0.02 -0.01 0.00 -0.02 0.02 0.00 0.01 10 8 -0.04 0.01 0.00 0.07 -0.02 0.00 -0.11 0.03 -0.01 11 8 -0.02 -0.04 -0.01 0.03 0.06 0.00 -0.04 -0.10 -0.01 12 8 0.05 0.03 0.04 -0.08 -0.04 -0.03 0.07 0.04 0.03 13 1 0.09 -0.01 0.05 -0.18 0.02 0.01 0.13 -0.01 0.05 14 8 0.06 0.01 -0.01 -0.08 -0.01 0.02 0.07 0.02 0.00 15 1 0.09 0.00 -0.02 -0.13 0.01 0.04 0.15 0.00 -0.05 16 6 -0.02 -0.01 -0.02 0.03 0.01 0.02 -0.05 -0.01 -0.01 17 8 0.01 0.00 -0.01 -0.01 0.01 0.02 0.01 0.00 -0.01 18 8 0.00 -0.04 -0.03 0.00 0.06 0.05 -0.01 -0.09 -0.06 19 6 0.00 -0.01 -0.02 0.00 0.01 0.02 0.03 -0.01 -0.01 20 1 -0.06 0.00 -0.06 0.11 0.00 0.09 0.01 0.00 -0.05 21 1 0.00 0.03 0.02 -0.01 -0.07 -0.07 0.03 0.00 0.03 22 1 0.04 -0.06 -0.04 -0.08 0.09 0.05 0.07 -0.05 -0.03 23 6 -0.01 -0.01 0.02 0.00 0.01 -0.07 -0.02 0.01 -0.02 24 6 0.00 0.00 -0.02 -0.03 0.01 0.04 0.01 0.05 0.08 25 6 0.00 0.01 -0.03 -0.02 -0.01 0.05 0.01 -0.03 0.12 26 6 -0.01 0.00 0.00 -0.01 -0.01 -0.01 0.04 -0.04 0.03 27 6 -0.02 -0.01 0.01 0.00 0.01 -0.04 0.00 -0.06 0.02 28 1 -0.01 -0.01 0.02 0.01 0.01 -0.06 -0.14 0.04 -0.07 29 1 -0.01 0.01 -0.02 0.01 0.00 0.01 0.04 -0.03 0.14 30 1 -0.03 0.00 0.00 0.04 -0.02 -0.01 0.11 -0.01 0.04 31 1 -0.02 0.00 0.02 -0.01 0.00 -0.04 0.00 -0.07 0.01 32 1 0.01 -0.03 -0.04 -0.01 0.04 0.08 -0.02 0.20 0.17 33 8 -0.03 -0.02 0.02 -0.01 0.02 -0.04 0.14 0.11 -0.13 34 8 0.00 0.01 0.00 -0.01 0.01 0.02 0.00 -0.02 0.05 35 8 -0.01 -0.02 -0.05 0.00 0.07 0.12 0.02 0.00 0.16 36 1 0.00 -0.01 -0.03 -0.01 0.06 0.07 0.01 0.00 0.11 37 8 0.01 -0.01 0.02 -0.04 0.01 -0.04 0.02 -0.03 -0.09 38 1 0.01 0.00 0.02 -0.06 -0.01 -0.05 0.01 -0.10 -0.10 39 6 0.01 0.02 0.01 -0.01 -0.03 -0.03 0.02 0.02 -0.01 40 8 0.02 0.01 0.00 0.00 -0.04 -0.03 0.04 0.01 -0.02 41 8 0.01 0.04 0.00 -0.01 -0.07 0.02 0.03 0.04 0.01 42 6 0.01 0.01 -0.03 0.00 -0.09 -0.03 0.05 0.02 0.04 43 1 -0.02 0.55 -0.20 -0.02 0.38 -0.18 0.10 0.14 0.02 44 1 0.07 -0.10 0.51 0.08 -0.20 0.45 0.04 0.01 0.18 45 1 -0.02 -0.38 -0.38 -0.07 -0.45 -0.34 0.01 -0.06 -0.01 46 6 0.00 0.00 0.01 0.01 0.00 0.00 0.01 0.00 -0.02 47 6 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.03 0.05 48 6 0.00 0.01 0.00 0.01 0.00 0.01 -0.04 -0.07 0.04 49 6 0.00 0.01 0.01 0.00 0.00 0.01 -0.02 -0.04 -0.03 50 6 0.00 0.01 0.01 0.00 0.00 0.01 0.00 -0.05 -0.01 51 1 0.01 0.00 0.02 0.01 0.00 -0.01 0.00 0.00 -0.04 52 1 -0.01 0.00 -0.01 0.00 0.01 0.00 0.04 0.00 0.04 53 1 -0.01 0.00 0.00 0.01 0.01 0.01 0.07 0.05 0.04 54 1 0.01 0.02 0.00 0.00 0.00 0.00 0.01 -0.05 -0.02 55 1 0.00 0.01 -0.01 0.02 0.00 0.00 0.04 -0.04 0.09 56 8 0.00 0.00 0.00 0.01 0.00 0.00 0.03 0.01 0.05 57 8 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.03 0.03 58 1 0.02 -0.03 -0.03 0.00 0.01 0.02 -0.08 0.21 0.14 59 8 0.02 0.00 -0.02 0.00 0.00 0.02 -0.16 -0.02 0.12 60 1 0.03 -0.01 -0.03 0.00 0.00 0.03 -0.18 0.03 0.16 61 8 0.01 -0.01 0.04 -0.01 0.01 0.00 -0.13 0.08 -0.21 62 1 -0.01 0.02 0.04 0.00 0.00 0.00 0.01 -0.09 -0.22 63 6 0.00 0.00 0.01 0.01 0.00 -0.01 0.02 0.02 -0.04 64 8 -0.01 0.00 0.01 0.00 0.00 -0.02 0.02 0.01 -0.05 65 8 0.00 0.00 0.01 0.01 0.00 -0.03 0.02 0.02 -0.04 66 6 -0.01 0.00 0.02 0.01 0.01 -0.03 0.05 0.01 -0.08 67 1 -0.04 0.00 -0.01 0.05 -0.01 0.01 0.19 -0.03 0.02 68 1 0.03 -0.01 0.01 -0.04 0.01 -0.01 -0.12 0.02 -0.03 69 1 -0.02 -0.01 0.06 0.02 0.02 -0.08 0.09 0.04 -0.26 31 32 33 A A A Frequencies -- 232.9918 236.1676 238.3603 Red. masses -- 1.0857 3.5569 1.8472 Frc consts -- 0.0347 0.1169 0.0618 IR Inten -- 2.3064 24.9565 13.1297 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.01 0.03 -0.01 0.04 -0.04 0.00 2 6 0.00 0.00 0.00 0.02 0.04 0.02 -0.01 -0.04 -0.05 3 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 -0.04 4 6 0.00 0.00 0.00 -0.02 -0.01 0.00 0.03 0.02 -0.01 5 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.04 0.00 -0.01 6 1 -0.01 0.01 -0.01 -0.02 -0.01 0.06 0.05 0.00 -0.09 7 1 0.00 -0.01 -0.01 -0.03 0.01 0.00 0.06 -0.02 -0.01 8 1 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.04 -0.01 -0.01 9 1 0.01 0.01 0.01 0.03 0.04 0.01 -0.02 -0.05 -0.05 10 8 -0.01 0.01 -0.03 0.03 0.02 0.03 0.01 -0.04 -0.04 11 8 0.00 -0.01 0.00 0.02 0.01 0.05 0.00 -0.01 -0.05 12 8 0.01 0.01 0.01 0.00 -0.02 -0.06 -0.02 0.01 0.01 13 1 -0.02 0.01 0.08 0.44 -0.09 -0.61 -0.59 0.13 0.68 14 8 0.01 0.00 0.00 -0.04 -0.02 -0.04 0.00 0.02 0.06 15 1 0.02 -0.01 0.01 -0.12 0.01 -0.01 0.06 0.00 0.02 16 6 0.00 -0.01 0.00 0.02 0.02 0.01 0.01 -0.02 0.00 17 8 0.01 -0.02 0.00 -0.01 0.01 0.01 0.01 0.00 0.00 18 8 -0.01 0.00 0.00 0.03 0.03 0.04 -0.02 0.00 -0.01 19 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.02 0.01 20 1 0.49 -0.04 0.30 -0.03 0.00 -0.02 -0.09 0.02 -0.03 21 1 -0.08 -0.35 -0.44 0.00 0.01 0.03 0.02 0.08 0.09 22 1 -0.42 0.37 0.15 0.02 -0.03 0.00 0.08 -0.04 -0.02 23 6 0.00 0.00 0.01 0.01 -0.02 0.05 0.00 0.01 0.01 24 6 0.00 0.00 0.00 0.05 0.00 -0.02 -0.01 0.00 0.00 25 6 0.00 0.00 0.00 0.03 0.01 -0.05 -0.01 0.00 -0.01 26 6 -0.01 -0.01 0.00 0.02 0.02 0.02 -0.01 0.00 -0.01 27 6 0.00 -0.01 0.01 0.02 -0.01 0.04 0.00 0.02 -0.03 28 1 0.00 0.00 0.01 0.04 -0.03 0.06 0.04 0.00 0.03 29 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 0.02 30 1 -0.01 0.00 0.00 0.01 0.06 0.03 -0.01 -0.04 -0.03 31 1 0.00 0.00 0.01 0.02 -0.01 0.04 0.00 0.02 -0.04 32 1 0.00 -0.01 -0.01 0.04 -0.08 -0.09 0.00 -0.03 -0.03 33 8 -0.01 0.00 0.01 -0.03 -0.04 0.09 -0.05 -0.01 0.05 34 8 0.00 0.01 0.00 0.03 0.05 0.08 -0.01 0.02 0.03 35 8 -0.02 0.00 -0.02 -0.05 -0.06 -0.17 -0.03 -0.05 -0.06 36 1 -0.01 0.01 -0.01 0.00 -0.01 -0.08 0.00 -0.02 -0.01 37 8 0.00 -0.01 0.00 0.01 0.02 -0.03 -0.01 0.00 0.04 38 1 -0.04 0.01 -0.01 -0.02 0.01 -0.05 0.07 -0.01 0.07 39 6 0.00 0.01 0.01 -0.02 -0.02 0.01 0.00 0.02 0.01 40 8 0.00 0.01 0.00 -0.02 -0.01 -0.01 0.01 0.01 0.01 41 8 0.00 0.02 0.00 -0.02 -0.01 -0.01 0.00 0.03 0.01 42 6 0.00 0.02 0.01 -0.03 -0.07 -0.04 0.00 0.01 0.00 43 1 0.01 0.01 0.01 -0.07 -0.04 -0.06 0.00 0.00 0.01 44 1 0.00 0.02 0.00 0.03 -0.09 -0.01 0.00 0.02 -0.02 45 1 0.01 0.02 0.01 -0.04 -0.11 -0.07 0.01 0.02 0.01 46 6 0.01 0.00 0.00 0.07 -0.01 0.02 0.03 -0.02 0.01 47 6 0.00 0.00 0.00 0.02 -0.03 0.03 0.02 -0.01 0.02 48 6 0.00 0.00 0.00 -0.02 -0.04 0.03 0.00 -0.02 0.02 49 6 0.00 0.00 0.00 -0.02 0.00 0.03 -0.01 0.00 0.02 50 6 0.00 0.00 0.00 0.04 0.03 0.04 0.01 0.00 0.02 51 1 0.01 0.00 0.00 0.10 -0.03 0.03 0.03 -0.02 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.01 53 1 0.00 0.00 0.00 0.02 0.03 0.05 0.02 0.02 0.03 54 1 0.01 0.00 0.01 0.06 0.04 0.07 0.02 0.01 0.04 55 1 0.01 0.00 0.00 0.07 -0.04 0.05 0.05 -0.02 0.03 56 8 0.00 0.00 0.00 0.03 -0.04 0.02 0.03 -0.02 0.01 57 8 0.00 0.00 0.00 0.01 0.03 0.03 0.02 0.02 0.01 58 1 0.00 0.00 0.00 0.00 0.08 0.06 0.02 0.04 0.02 59 8 0.00 0.00 0.01 -0.08 -0.02 0.09 -0.02 -0.01 0.04 60 1 0.00 0.00 0.01 -0.08 0.00 0.09 -0.02 -0.01 0.05 61 8 -0.01 0.00 0.01 -0.15 0.06 0.01 -0.06 0.04 -0.01 62 1 -0.01 0.01 0.01 -0.11 0.07 0.04 -0.04 0.02 0.00 63 6 0.00 0.00 0.00 0.03 0.01 -0.03 0.02 0.00 -0.02 64 8 0.00 0.00 0.00 0.02 0.01 -0.05 0.01 0.00 -0.02 65 8 0.00 0.00 -0.01 0.00 0.01 -0.09 0.00 0.00 -0.05 66 6 0.00 0.00 -0.01 0.04 0.01 -0.10 0.02 0.01 -0.05 67 1 0.01 0.00 0.00 0.09 -0.02 -0.08 0.05 -0.01 -0.03 68 1 0.00 0.00 0.00 -0.01 0.04 -0.09 -0.01 0.02 -0.04 69 1 0.00 0.00 -0.01 0.06 0.03 -0.17 0.03 0.02 -0.08 34 35 36 A A A Frequencies -- 243.0205 268.5980 278.6146 Red. masses -- 5.2809 4.8933 4.0506 Frc consts -- 0.1838 0.2080 0.1853 IR Inten -- 3.3020 6.3834 4.9359 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.02 -0.01 -0.02 0.00 -0.03 -0.02 0.00 2 6 -0.01 0.00 0.01 -0.02 -0.01 -0.04 -0.03 0.02 0.01 3 6 0.00 -0.01 0.02 -0.01 0.02 -0.06 -0.02 -0.01 0.02 4 6 0.00 0.00 0.01 0.01 0.01 -0.02 -0.02 -0.02 0.01 5 6 -0.03 0.00 0.03 0.00 0.01 -0.01 -0.03 0.00 0.00 6 1 -0.01 0.00 0.01 0.00 0.03 -0.09 -0.04 0.01 0.02 7 1 -0.01 0.02 0.02 0.02 -0.01 -0.01 -0.04 -0.01 0.00 8 1 -0.03 0.01 0.05 0.00 0.00 0.01 -0.03 -0.01 0.01 9 1 -0.01 0.00 0.02 0.02 -0.02 -0.09 -0.05 0.02 0.03 10 8 -0.04 0.01 0.02 -0.03 -0.01 -0.04 -0.03 0.01 0.00 11 8 -0.02 -0.01 -0.01 0.01 -0.03 0.06 -0.01 0.08 0.02 12 8 0.01 0.01 0.04 0.06 0.02 -0.10 0.03 0.01 0.02 13 1 0.04 -0.01 0.02 -0.31 0.09 0.34 -0.09 0.02 0.20 14 8 0.03 0.00 0.00 0.02 0.02 0.02 0.07 0.01 0.01 15 1 0.05 0.00 -0.02 0.12 0.00 -0.03 0.15 -0.02 -0.03 16 6 -0.02 -0.01 -0.01 -0.02 -0.03 0.00 -0.03 -0.04 -0.01 17 8 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.02 -0.02 -0.01 18 8 -0.01 -0.04 -0.03 -0.03 -0.03 -0.02 -0.04 -0.04 -0.04 19 6 0.02 -0.01 -0.01 0.03 0.01 0.04 0.00 0.00 0.03 20 1 -0.03 0.00 -0.07 0.03 0.00 0.06 0.04 -0.02 0.08 21 1 0.03 0.01 0.05 0.03 0.00 0.06 -0.01 -0.04 0.00 22 1 0.07 -0.07 -0.03 0.05 0.04 0.03 -0.03 0.06 0.03 23 6 0.07 -0.06 -0.08 0.07 -0.04 0.06 0.05 0.02 0.03 24 6 0.00 -0.04 0.00 0.12 0.02 0.01 0.01 -0.03 -0.02 25 6 -0.05 -0.02 -0.02 0.01 0.02 0.03 0.05 0.01 -0.04 26 6 -0.07 -0.03 -0.01 -0.01 0.03 0.07 0.05 0.08 0.02 27 6 0.00 -0.02 -0.02 0.06 -0.01 0.10 0.05 0.07 0.03 28 1 0.07 -0.11 -0.09 0.01 -0.04 0.04 0.00 0.06 0.02 29 1 0.03 -0.01 -0.12 0.04 0.02 0.01 -0.03 0.01 -0.06 30 1 -0.04 -0.03 -0.01 0.01 0.07 0.09 0.01 0.09 0.02 31 1 0.02 0.02 0.00 0.09 0.04 0.11 0.08 0.09 0.01 32 1 0.00 -0.03 0.01 0.16 0.02 0.05 -0.08 0.02 -0.05 33 8 0.04 -0.05 -0.06 0.14 0.02 0.02 0.11 0.00 -0.07 34 8 0.01 0.01 0.04 0.13 0.07 -0.05 -0.03 -0.11 0.05 35 8 -0.12 0.15 0.03 -0.09 0.07 -0.03 0.11 -0.02 0.00 36 1 -0.07 0.23 -0.02 -0.07 0.12 -0.07 0.08 -0.07 0.01 37 8 -0.15 0.03 -0.05 -0.12 0.13 0.02 0.01 0.12 0.10 38 1 -0.14 0.01 -0.05 -0.03 0.04 0.05 0.05 0.17 0.12 39 6 0.11 -0.07 -0.07 0.00 -0.06 0.00 -0.02 -0.02 0.01 40 8 0.04 -0.03 -0.01 -0.03 -0.02 -0.03 -0.05 0.01 -0.01 41 8 0.10 -0.16 -0.06 -0.02 -0.10 -0.08 -0.04 -0.06 -0.06 42 6 0.06 0.19 0.09 -0.04 -0.12 -0.06 -0.06 -0.14 -0.07 43 1 0.19 0.16 0.13 -0.09 -0.11 -0.07 -0.15 -0.16 -0.08 44 1 -0.12 0.26 0.06 0.04 -0.15 -0.05 0.06 -0.18 -0.08 45 1 0.12 0.30 0.17 -0.07 -0.16 -0.08 -0.10 -0.19 -0.09 46 6 0.05 -0.02 0.02 0.04 0.07 0.00 -0.02 -0.04 0.03 47 6 0.01 0.00 -0.01 -0.03 -0.01 -0.01 -0.03 0.01 0.01 48 6 0.00 0.03 0.02 0.01 -0.03 -0.04 -0.03 0.03 0.02 49 6 -0.02 0.03 0.07 0.04 -0.04 -0.07 -0.04 0.04 0.06 50 6 0.01 0.04 0.06 0.10 0.08 -0.06 -0.05 -0.07 0.07 51 1 0.08 -0.05 0.01 0.06 0.05 0.09 -0.01 -0.05 -0.02 52 1 -0.05 0.03 -0.01 0.10 0.00 -0.01 -0.09 -0.01 0.01 53 1 -0.05 0.00 0.04 0.05 -0.07 -0.11 -0.08 0.07 0.10 54 1 0.00 0.04 0.11 0.11 0.08 -0.11 -0.09 -0.08 0.11 55 1 0.03 0.01 -0.04 -0.05 -0.01 0.01 -0.02 0.02 -0.03 56 8 -0.01 -0.05 -0.03 -0.03 0.04 -0.01 -0.03 -0.05 0.01 57 8 -0.01 0.00 0.04 -0.03 -0.02 0.00 -0.04 0.00 0.02 58 1 0.04 -0.11 -0.03 -0.14 0.11 0.10 0.17 -0.31 -0.20 59 8 0.06 0.01 0.01 -0.11 0.02 0.00 0.04 0.01 -0.04 60 1 0.07 -0.03 -0.02 -0.11 0.09 0.01 0.10 -0.02 -0.16 61 8 -0.04 0.00 0.21 -0.04 -0.04 0.03 0.03 0.03 0.00 62 1 -0.16 0.17 0.23 -0.08 0.07 0.07 0.04 -0.03 -0.02 63 6 0.03 0.02 -0.02 -0.01 -0.01 0.01 0.00 0.03 0.02 64 8 0.01 0.01 -0.04 0.00 -0.02 0.01 0.00 0.03 0.00 65 8 -0.02 0.02 -0.09 -0.01 -0.02 0.08 -0.02 0.04 -0.03 66 6 0.04 0.02 -0.12 -0.06 -0.03 0.12 0.07 0.05 -0.15 67 1 0.06 -0.03 -0.14 -0.08 0.05 0.15 0.09 -0.06 -0.20 68 1 0.04 0.08 -0.13 -0.07 -0.10 0.13 0.09 0.15 -0.17 69 1 0.05 0.04 -0.14 -0.07 -0.07 0.15 0.09 0.09 -0.18 37 38 39 A A A Frequencies -- 282.7651 290.3376 297.2436 Red. masses -- 4.4735 1.4056 3.9180 Frc consts -- 0.2107 0.0698 0.2040 IR Inten -- 8.1969 201.0828 7.8382 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.04 0.00 0.00 -0.01 0.00 0.02 -0.13 2 6 -0.03 0.05 0.04 0.00 0.00 0.00 0.01 0.02 0.01 3 6 0.00 -0.02 0.08 0.00 0.00 -0.01 -0.03 -0.06 0.02 4 6 -0.01 -0.01 0.04 -0.01 0.00 -0.01 -0.06 -0.08 -0.07 5 6 -0.03 -0.02 0.05 0.00 0.00 -0.02 -0.05 0.01 -0.16 6 1 -0.02 -0.02 0.10 -0.01 0.00 -0.01 -0.12 0.00 0.03 7 1 -0.04 0.02 0.04 -0.01 -0.01 -0.01 -0.14 -0.15 -0.10 8 1 -0.03 -0.01 0.06 0.00 0.00 -0.02 -0.04 -0.05 -0.17 9 1 -0.14 0.03 0.12 0.02 0.00 -0.01 0.05 0.08 0.11 10 8 -0.02 0.01 0.06 0.00 0.01 -0.01 -0.02 0.11 -0.14 11 8 -0.04 0.17 -0.07 0.01 -0.02 0.02 0.01 0.03 0.00 12 8 -0.05 -0.01 0.15 0.02 0.00 -0.02 0.06 0.02 0.10 13 1 0.08 -0.04 -0.01 -0.01 0.00 0.03 0.17 -0.06 0.11 14 8 0.07 0.00 0.00 0.00 0.00 0.00 0.06 -0.04 -0.02 15 1 0.15 -0.01 -0.04 -0.02 -0.01 0.02 -0.06 -0.12 0.16 16 6 -0.03 -0.02 -0.02 0.00 0.00 0.00 -0.03 -0.05 0.00 17 8 -0.01 -0.01 -0.02 0.00 0.00 0.00 -0.04 -0.07 0.01 18 8 -0.03 -0.06 -0.07 0.00 0.01 0.01 -0.03 0.03 0.09 19 6 -0.04 -0.03 -0.06 0.01 0.01 0.02 0.10 0.07 0.27 20 1 0.02 -0.02 -0.04 0.00 0.00 0.03 -0.03 0.00 0.38 21 1 -0.05 -0.07 -0.12 0.01 0.01 0.04 0.11 0.12 0.44 22 1 -0.10 -0.01 -0.03 0.03 0.02 0.01 0.29 0.21 0.16 23 6 0.05 0.02 -0.10 0.00 0.00 0.02 0.00 0.00 -0.03 24 6 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.01 0.01 0.00 25 6 0.03 0.03 -0.01 0.00 -0.01 -0.01 -0.01 0.01 0.00 26 6 0.03 0.05 -0.04 0.00 0.00 0.01 -0.01 0.00 -0.01 27 6 0.00 0.10 -0.11 0.01 -0.01 0.02 -0.01 0.01 -0.02 28 1 0.16 -0.04 -0.07 -0.03 0.02 0.01 0.03 -0.02 -0.03 29 1 -0.02 0.02 0.02 0.00 0.00 -0.03 -0.02 0.00 0.01 30 1 0.04 -0.01 -0.06 -0.01 0.02 0.01 0.00 0.00 -0.02 31 1 0.03 0.12 -0.15 0.00 -0.01 0.03 -0.02 0.00 -0.02 32 1 0.04 -0.04 -0.02 -0.04 0.01 -0.02 0.01 -0.01 0.00 33 8 -0.08 -0.02 0.05 0.03 0.00 -0.03 -0.04 0.00 0.02 34 8 0.03 0.07 0.02 -0.02 -0.04 0.03 0.00 0.02 -0.01 35 8 0.10 -0.06 0.00 0.00 0.01 0.00 0.01 -0.01 0.01 36 1 0.07 -0.12 0.03 0.00 0.00 -0.02 0.00 -0.02 0.02 37 8 0.03 0.05 0.05 0.00 0.01 0.00 0.01 -0.01 -0.01 38 1 -0.02 0.16 0.03 0.01 0.00 0.01 0.00 0.00 -0.02 39 6 0.04 -0.04 -0.08 -0.01 0.01 0.02 0.01 -0.01 -0.02 40 8 0.00 -0.05 -0.01 -0.01 0.01 0.00 0.01 -0.02 0.00 41 8 0.03 -0.16 -0.03 -0.01 0.02 0.00 0.01 -0.03 0.01 42 6 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.02 0.01 43 1 0.03 -0.01 0.02 -0.02 -0.02 -0.01 0.03 0.02 0.02 44 1 -0.03 0.01 -0.01 0.01 -0.02 -0.01 -0.02 0.03 0.01 45 1 0.02 0.02 0.02 -0.02 -0.02 -0.01 0.02 0.03 0.02 46 6 0.03 0.03 -0.02 0.00 -0.01 0.00 0.00 0.00 -0.01 47 6 0.01 -0.01 -0.02 0.00 0.00 -0.05 0.01 0.00 0.01 48 6 0.00 -0.03 -0.02 -0.01 0.03 -0.03 0.00 -0.01 0.01 49 6 0.01 0.00 -0.04 -0.03 0.02 0.02 0.01 0.00 -0.01 50 6 0.03 0.04 -0.03 -0.03 -0.03 0.03 0.00 0.01 -0.01 51 1 0.02 0.04 0.02 -0.03 0.01 -0.03 0.00 0.00 0.00 52 1 0.03 0.00 -0.02 -0.05 0.04 -0.06 0.02 -0.01 0.01 53 1 0.03 -0.01 -0.04 -0.07 0.02 0.03 0.02 -0.01 -0.01 54 1 0.06 0.05 -0.04 -0.05 -0.03 0.05 0.01 0.02 -0.02 55 1 0.01 -0.02 0.02 -0.02 0.00 -0.06 0.02 0.00 0.02 56 8 0.03 0.03 0.00 0.04 0.01 -0.01 0.00 0.00 0.00 57 8 0.01 0.00 -0.02 0.00 -0.03 -0.01 0.01 0.01 0.00 58 1 -0.29 0.44 0.30 -0.50 0.62 0.47 0.09 -0.07 -0.07 59 8 -0.03 -0.02 0.03 0.07 0.00 -0.01 -0.01 -0.01 0.01 60 1 -0.12 -0.01 0.19 -0.07 -0.06 0.25 0.01 0.00 -0.01 61 8 -0.05 0.02 -0.05 0.01 0.00 0.04 -0.01 0.00 -0.01 62 1 0.01 -0.01 -0.02 -0.01 0.01 0.03 0.00 0.00 0.00 63 6 0.01 -0.02 -0.02 0.01 -0.01 0.00 0.00 0.00 -0.01 64 8 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 65 8 0.01 -0.02 0.01 0.01 0.00 -0.03 0.00 0.00 0.00 66 6 -0.04 -0.03 0.08 0.00 0.00 0.00 -0.01 -0.01 0.02 67 1 -0.05 0.04 0.12 0.00 0.00 0.00 -0.01 0.01 0.02 68 1 -0.06 -0.09 0.10 -0.01 0.00 0.00 -0.01 -0.02 0.02 69 1 -0.05 -0.05 0.11 0.00 0.00 0.00 -0.01 -0.01 0.02 40 41 42 A A A Frequencies -- 312.7152 325.9946 336.0854 Red. masses -- 4.0904 4.6225 4.1287 Frc consts -- 0.2357 0.2894 0.2748 IR Inten -- 7.5545 7.7853 7.3390 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.07 0.09 0.04 0.00 0.00 -0.01 0.00 0.00 0.01 3 6 -0.06 0.03 0.03 0.01 -0.01 0.00 -0.01 0.00 0.00 4 6 -0.05 -0.02 0.03 0.01 0.00 0.00 -0.01 0.00 0.00 5 6 -0.03 -0.01 -0.02 0.01 -0.01 0.00 -0.01 0.00 0.00 6 1 -0.09 0.03 0.07 0.01 -0.01 -0.01 -0.01 0.00 0.01 7 1 -0.12 -0.01 0.02 0.02 0.00 0.00 -0.01 0.00 0.00 8 1 -0.04 -0.02 -0.07 0.02 -0.01 0.01 -0.02 0.01 -0.01 9 1 -0.15 0.03 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 10 8 0.04 -0.01 0.06 0.00 0.00 -0.02 0.00 0.00 0.01 11 8 -0.04 0.21 0.16 -0.01 0.00 -0.03 0.00 0.00 0.02 12 8 0.09 0.01 -0.13 -0.03 0.00 0.04 0.01 0.00 -0.02 13 1 -0.33 0.09 0.37 0.06 -0.02 -0.07 -0.03 0.01 0.04 14 8 0.06 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 15 1 0.45 0.00 -0.30 -0.04 0.00 0.04 0.06 0.00 -0.06 16 6 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 20 1 -0.03 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 21 1 -0.01 0.01 0.02 0.01 0.00 0.01 0.00 0.00 -0.01 22 1 0.01 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 23 6 -0.02 -0.02 -0.01 0.00 0.01 -0.01 0.00 0.00 0.01 24 6 0.00 -0.01 0.00 0.01 0.02 0.02 -0.02 -0.06 -0.02 25 6 0.01 0.00 0.01 0.00 0.01 0.01 0.02 -0.03 -0.03 26 6 0.00 -0.02 0.05 0.00 -0.01 -0.01 0.02 0.01 0.00 27 6 -0.05 -0.02 0.06 0.00 0.01 -0.03 0.01 0.00 0.01 28 1 -0.02 -0.05 -0.02 0.02 0.00 0.00 -0.04 0.03 0.01 29 1 0.02 0.01 0.00 0.02 0.00 0.03 0.00 -0.03 -0.08 30 1 0.02 0.10 0.09 0.01 -0.03 -0.01 0.00 0.02 0.00 31 1 -0.03 -0.04 0.01 0.00 0.01 -0.04 0.01 -0.01 0.01 32 1 -0.01 -0.02 -0.02 0.00 0.01 0.00 -0.07 -0.02 -0.03 33 8 -0.02 -0.01 0.01 -0.02 0.01 0.03 0.03 -0.03 -0.07 34 8 0.00 -0.01 0.02 0.00 0.01 0.06 -0.04 -0.04 0.07 35 8 -0.04 0.00 -0.04 -0.05 0.00 -0.03 0.05 0.00 0.01 36 1 -0.02 0.02 -0.05 -0.02 0.04 -0.03 0.04 -0.01 0.02 37 8 0.12 -0.12 -0.18 -0.01 0.00 -0.01 0.00 0.02 0.02 38 1 -0.05 -0.25 -0.26 -0.02 0.00 -0.01 0.01 0.03 0.02 39 6 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.02 40 8 0.00 -0.02 -0.01 0.00 -0.01 0.00 -0.01 0.02 0.01 41 8 0.01 -0.01 0.01 0.00 0.00 0.01 -0.01 0.03 0.00 42 6 0.01 0.03 0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 43 1 0.04 0.04 0.02 0.01 0.01 0.01 -0.03 -0.02 -0.01 44 1 -0.03 0.04 0.03 0.00 0.01 0.01 0.01 -0.01 -0.03 45 1 0.02 0.04 0.02 0.01 0.01 0.00 -0.01 0.00 -0.01 46 6 0.00 0.00 0.00 0.04 -0.02 0.04 0.00 0.07 -0.10 47 6 0.00 0.00 0.00 0.04 0.03 0.02 0.00 0.05 0.06 48 6 0.00 0.01 0.00 0.03 0.06 0.00 -0.02 0.04 0.06 49 6 0.00 -0.01 0.00 0.02 -0.02 0.02 -0.04 0.04 0.03 50 6 -0.01 -0.02 0.00 0.03 -0.03 0.04 -0.07 0.00 -0.01 51 1 -0.01 0.00 0.00 0.04 -0.02 0.04 -0.04 0.10 -0.17 52 1 0.00 0.00 0.00 0.05 0.02 0.03 -0.04 0.01 0.06 53 1 -0.01 0.00 0.01 0.01 0.01 0.05 -0.01 0.04 0.01 54 1 -0.01 -0.02 0.00 0.06 -0.02 0.04 -0.14 -0.02 0.00 55 1 -0.01 0.01 -0.01 -0.09 0.05 -0.12 -0.04 0.05 0.05 56 8 0.00 0.00 0.00 0.04 -0.01 0.04 0.01 0.11 0.04 57 8 0.00 -0.01 0.01 0.04 -0.22 0.20 0.02 -0.03 0.08 58 1 -0.01 -0.03 0.00 -0.34 -0.13 0.34 0.17 -0.33 -0.12 59 8 0.00 0.01 -0.02 -0.16 0.16 -0.25 0.02 0.04 -0.01 60 1 0.01 0.02 -0.03 -0.01 0.39 -0.50 0.09 0.03 -0.13 61 8 0.02 -0.01 -0.01 0.03 0.01 -0.06 -0.08 0.05 0.06 62 1 0.03 -0.03 -0.02 0.09 -0.10 -0.08 -0.08 0.08 0.08 63 6 0.00 0.00 0.00 0.02 0.00 0.02 0.07 -0.03 -0.15 64 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.08 -0.07 -0.18 65 8 0.00 0.00 0.00 0.00 0.00 -0.03 0.08 -0.04 -0.10 66 6 0.00 0.00 -0.01 0.01 0.01 -0.03 -0.09 -0.13 0.16 67 1 0.00 0.00 -0.01 0.02 -0.03 -0.04 -0.12 0.15 0.30 68 1 0.00 0.01 -0.01 0.00 0.04 -0.03 -0.14 -0.37 0.23 69 1 0.00 0.00 -0.01 0.02 0.02 -0.05 -0.13 -0.22 0.24 43 44 45 A A A Frequencies -- 340.2420 341.8195 348.9504 Red. masses -- 1.2166 5.1146 6.2149 Frc consts -- 0.0830 0.3521 0.4459 IR Inten -- 213.4363 10.7398 8.8189 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 -0.08 0.15 -0.04 -0.01 0.01 0.00 2 6 0.01 -0.02 -0.02 -0.03 -0.06 0.03 0.02 -0.04 -0.02 3 6 -0.02 0.00 -0.02 -0.02 -0.08 0.03 0.01 0.01 -0.03 4 6 -0.01 -0.01 0.01 -0.08 -0.09 0.02 0.02 0.02 -0.01 5 6 0.00 -0.01 -0.01 -0.14 0.09 -0.05 0.01 0.00 0.01 6 1 -0.01 0.00 -0.02 -0.09 -0.03 0.05 0.03 0.00 -0.05 7 1 0.03 -0.05 0.01 -0.12 -0.05 0.02 0.05 0.02 0.00 8 1 0.01 -0.04 -0.01 -0.21 0.26 -0.19 0.02 0.00 0.04 9 1 0.02 -0.01 -0.02 -0.05 -0.07 0.02 0.08 -0.02 -0.03 10 8 0.01 0.00 -0.02 -0.02 -0.07 0.12 -0.02 0.00 -0.03 11 8 0.01 -0.02 -0.01 -0.04 -0.06 -0.03 0.03 -0.08 0.02 12 8 -0.03 0.02 0.03 0.18 -0.06 -0.08 -0.01 0.01 -0.01 13 1 0.12 -0.02 -0.13 -0.27 -0.01 0.53 0.04 0.00 -0.07 14 8 -0.05 -0.02 0.06 -0.10 -0.12 -0.09 -0.03 0.01 0.01 15 1 0.73 0.03 -0.64 -0.08 -0.03 -0.21 -0.01 0.02 -0.01 16 6 0.01 0.01 0.00 0.02 0.13 0.00 -0.01 0.00 0.00 17 8 0.00 0.00 0.00 0.06 0.02 0.02 0.01 0.00 0.01 18 8 0.01 0.02 0.02 0.15 0.11 0.13 -0.01 -0.02 -0.01 19 6 0.01 0.01 0.01 0.00 0.01 -0.05 0.00 0.00 0.00 20 1 0.00 0.00 0.01 0.02 0.02 -0.06 0.01 0.00 -0.01 21 1 0.01 0.01 0.02 -0.01 0.01 -0.11 0.00 0.00 -0.01 22 1 0.02 0.01 0.01 -0.07 -0.01 -0.02 0.00 -0.01 0.00 23 6 0.00 0.00 0.00 -0.02 -0.01 -0.03 0.04 0.01 -0.02 24 6 0.00 0.00 0.00 -0.01 0.02 -0.01 -0.04 0.15 0.08 25 6 0.00 0.00 0.00 0.01 0.03 -0.02 -0.02 0.12 0.05 26 6 0.00 0.00 0.00 -0.01 0.05 -0.01 -0.01 0.06 0.03 27 6 0.01 0.00 -0.01 -0.03 0.01 0.00 0.02 0.00 0.05 28 1 0.00 0.01 0.00 -0.02 -0.05 -0.04 0.06 -0.10 -0.05 29 1 0.01 0.00 0.00 -0.03 0.03 -0.01 0.01 0.12 0.17 30 1 0.00 -0.01 -0.01 -0.04 0.03 -0.02 -0.02 0.08 0.04 31 1 0.00 0.00 0.00 -0.04 0.01 0.01 0.00 0.02 0.11 32 1 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.17 0.17 -0.01 33 8 0.00 0.00 0.00 -0.03 0.01 0.00 0.00 0.14 0.13 34 8 0.00 0.00 0.00 -0.01 0.03 0.00 -0.13 0.04 0.23 35 8 0.00 0.00 0.00 0.09 -0.02 0.01 -0.14 0.01 -0.15 36 1 0.00 0.00 0.00 0.05 -0.09 0.03 -0.12 0.04 -0.14 37 8 -0.02 0.01 0.01 -0.02 0.07 0.07 0.04 0.03 0.01 38 1 0.01 0.01 0.02 0.11 0.06 0.12 0.06 -0.02 0.01 39 6 0.00 0.00 0.00 0.02 -0.03 -0.04 0.04 -0.04 -0.09 40 8 0.00 0.00 0.00 0.02 -0.04 -0.02 0.03 -0.07 -0.02 41 8 0.00 0.01 0.00 0.02 -0.06 -0.02 0.03 -0.17 -0.05 42 6 0.00 0.00 0.00 0.03 0.03 0.02 0.05 -0.01 0.01 43 1 0.00 0.00 0.00 0.07 0.05 0.02 0.09 0.02 0.01 44 1 0.00 0.00 0.00 -0.03 0.04 0.04 -0.01 0.00 0.04 45 1 0.00 0.00 0.00 0.04 0.04 0.02 0.05 -0.01 0.01 46 6 0.00 0.00 0.00 0.01 -0.01 0.01 -0.04 0.01 -0.04 47 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.03 0.00 48 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.04 0.02 49 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.04 0.02 50 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.10 -0.08 0.02 51 1 0.00 0.00 0.00 0.01 -0.01 0.02 -0.07 0.03 -0.11 52 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.06 0.02 0.00 53 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.10 -0.03 0.03 54 1 0.00 0.00 0.00 0.03 0.02 0.00 -0.06 -0.07 -0.03 55 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.03 0.00 56 8 0.00 0.00 0.00 0.01 -0.01 0.00 -0.02 0.03 -0.01 57 8 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 0.02 -0.02 58 1 -0.01 0.02 0.01 -0.02 0.01 0.03 0.09 -0.08 -0.11 59 8 0.00 0.00 0.00 -0.02 0.00 -0.02 0.11 -0.01 0.03 60 1 0.00 0.00 0.01 -0.01 0.03 -0.04 0.07 -0.11 0.10 61 8 0.00 0.00 0.00 0.00 0.01 -0.03 0.16 -0.07 -0.13 62 1 0.01 -0.01 0.00 0.03 -0.03 -0.02 0.36 -0.38 -0.16 63 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.04 64 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 -0.01 -0.05 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 66 6 0.00 0.00 0.00 0.01 0.01 -0.01 -0.02 -0.03 0.03 67 1 0.00 0.00 -0.01 0.01 -0.01 -0.02 -0.03 0.04 0.05 68 1 0.00 0.01 0.00 0.01 0.02 -0.02 -0.02 -0.08 0.04 69 1 0.00 0.00 0.00 0.01 0.02 -0.02 -0.03 -0.04 0.06 46 47 48 A A A Frequencies -- 371.3000 372.7739 385.0747 Red. masses -- 6.2009 6.4761 7.6590 Frc consts -- 0.5037 0.5302 0.6691 IR Inten -- 31.6440 4.1566 3.3181 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.03 -0.05 0.02 0.01 -0.01 0.00 2 6 0.02 0.05 0.03 0.10 0.03 0.06 0.01 0.01 0.01 3 6 0.00 0.02 0.03 0.02 0.08 0.01 0.00 0.01 0.01 4 6 -0.01 0.00 0.00 0.01 0.08 -0.01 0.00 0.01 0.00 5 6 -0.01 0.00 -0.01 0.03 0.00 0.00 0.01 0.00 -0.01 6 1 -0.01 0.01 0.07 0.04 0.04 0.06 0.00 0.01 0.02 7 1 -0.04 0.00 0.00 0.01 0.06 -0.02 -0.01 0.00 0.00 8 1 -0.01 0.00 -0.02 0.05 -0.04 0.05 0.01 -0.01 0.00 9 1 0.02 0.04 0.02 0.26 0.05 -0.02 0.02 0.02 0.01 10 8 0.02 0.02 0.04 0.02 0.07 0.01 0.01 0.01 0.01 11 8 0.01 0.02 0.02 0.12 -0.14 0.17 0.01 -0.01 0.01 12 8 0.01 -0.01 -0.03 0.03 0.01 -0.15 0.00 0.00 -0.02 13 1 -0.08 0.03 0.05 -0.11 0.09 -0.08 -0.02 0.01 -0.01 14 8 0.01 0.01 0.00 -0.04 0.08 0.04 0.00 0.01 0.00 15 1 -0.02 0.00 0.04 0.11 0.08 -0.08 0.02 0.01 -0.01 16 6 0.00 -0.02 -0.01 -0.02 -0.08 -0.02 0.00 -0.01 -0.01 17 8 -0.02 -0.02 -0.02 -0.06 -0.05 -0.03 -0.01 -0.01 -0.01 18 8 -0.02 -0.01 -0.02 -0.09 -0.07 -0.10 -0.01 0.00 -0.01 19 6 0.00 -0.01 0.02 -0.02 -0.02 0.05 0.00 0.00 0.01 20 1 0.00 -0.02 0.04 -0.01 -0.04 0.10 0.00 -0.01 0.02 21 1 0.00 -0.01 0.03 -0.02 -0.03 0.06 0.00 0.00 0.02 22 1 0.01 0.02 0.01 0.00 0.05 0.03 0.01 0.01 0.00 23 6 -0.07 -0.03 -0.03 -0.08 -0.03 -0.05 -0.04 -0.01 -0.02 24 6 0.06 -0.12 -0.04 -0.08 0.04 -0.06 0.04 0.03 -0.02 25 6 0.13 -0.11 -0.08 -0.01 0.06 -0.07 0.02 0.00 -0.01 26 6 0.04 -0.09 0.00 -0.04 0.08 0.00 -0.02 -0.02 0.00 27 6 0.00 -0.05 -0.04 -0.04 -0.07 0.12 -0.02 -0.02 -0.01 28 1 -0.09 0.04 -0.01 -0.11 -0.11 -0.10 -0.02 -0.03 -0.02 29 1 0.20 -0.10 -0.20 -0.09 0.05 -0.05 0.04 0.00 0.00 30 1 0.06 -0.10 0.00 -0.15 0.15 0.02 -0.02 -0.03 0.00 31 1 -0.03 -0.15 -0.10 -0.16 -0.15 0.23 -0.04 -0.05 -0.01 32 1 0.01 -0.16 -0.11 -0.06 -0.01 -0.08 0.10 -0.02 0.00 33 8 -0.07 -0.11 -0.11 -0.13 0.01 0.00 -0.06 0.00 0.02 34 8 0.03 0.08 0.31 -0.08 0.07 -0.09 0.07 0.04 -0.08 35 8 0.07 0.08 -0.03 0.21 -0.05 0.06 0.04 0.02 0.01 36 1 0.06 0.09 -0.13 0.11 -0.21 0.11 0.01 0.00 -0.07 37 8 -0.19 0.09 0.01 -0.04 0.08 0.09 -0.07 0.02 0.01 38 1 -0.12 0.10 0.05 0.06 0.09 0.13 -0.05 0.02 0.02 39 6 -0.04 0.01 0.03 0.00 -0.04 -0.08 -0.02 -0.01 -0.02 40 8 -0.01 0.00 -0.01 0.03 -0.10 -0.05 0.01 -0.04 -0.02 41 8 -0.01 0.13 0.06 0.01 -0.05 0.00 -0.01 0.03 0.03 42 6 -0.01 0.05 0.02 0.05 0.07 0.04 0.02 0.03 0.02 43 1 0.03 0.06 0.03 0.17 0.13 0.05 0.07 0.06 0.02 44 1 -0.05 0.07 0.02 -0.09 0.11 0.10 -0.04 0.04 0.05 45 1 0.01 0.07 0.03 0.08 0.10 0.06 0.03 0.04 0.02 46 6 0.06 0.07 0.01 -0.04 -0.03 -0.01 0.09 -0.05 0.10 47 6 0.01 -0.02 -0.04 0.06 0.00 0.01 -0.23 -0.04 0.09 48 6 0.02 -0.03 -0.03 0.02 -0.01 0.01 -0.15 0.01 0.06 49 6 0.02 -0.06 -0.01 0.00 0.01 0.01 -0.01 0.10 0.00 50 6 0.04 0.02 0.02 -0.04 0.03 -0.02 0.09 0.02 0.06 51 1 0.10 0.03 0.04 -0.06 -0.02 0.00 0.14 -0.09 0.07 52 1 0.04 0.01 -0.05 0.01 -0.01 0.00 -0.14 -0.12 0.14 53 1 0.00 -0.05 0.01 0.05 0.01 0.00 -0.07 0.11 0.02 54 1 0.04 0.01 -0.07 0.02 0.05 -0.01 0.16 0.07 0.18 55 1 0.03 -0.02 -0.01 0.06 0.00 0.01 -0.26 -0.04 0.07 56 8 -0.04 -0.01 -0.09 0.03 -0.01 -0.01 0.02 -0.03 0.32 57 8 -0.01 0.02 -0.02 0.07 -0.03 0.03 -0.22 0.06 -0.14 58 1 0.03 -0.03 -0.06 0.00 0.02 0.08 -0.15 0.32 -0.02 59 8 -0.01 -0.03 0.03 -0.03 0.01 -0.02 -0.07 -0.03 -0.06 60 1 -0.02 -0.03 0.06 -0.01 0.05 -0.05 0.01 -0.06 -0.21 61 8 0.09 -0.05 -0.13 -0.07 0.04 0.00 0.27 0.00 -0.01 62 1 0.41 -0.35 -0.08 -0.04 0.04 0.02 0.05 0.04 -0.15 63 6 0.00 0.04 0.02 -0.02 -0.02 0.01 0.07 -0.01 -0.04 64 8 -0.01 0.01 -0.01 -0.02 0.01 0.05 0.05 -0.04 -0.09 65 8 -0.06 0.01 0.08 0.02 -0.01 -0.02 0.07 0.00 -0.14 66 6 -0.02 0.01 0.01 0.01 0.02 -0.01 0.02 -0.07 -0.01 67 1 -0.03 0.03 0.01 0.02 -0.04 -0.04 0.04 0.00 0.05 68 1 -0.01 0.00 0.01 0.03 0.06 -0.03 -0.02 -0.13 0.02 69 1 -0.02 0.00 0.03 0.02 0.03 -0.03 0.02 -0.08 -0.02 49 50 51 A A A Frequencies -- 394.0827 437.8641 448.0654 Red. masses -- 5.3115 5.7222 5.8670 Frc consts -- 0.4860 0.6464 0.6940 IR Inten -- 7.9448 5.0426 5.8220 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.11 -0.02 0.11 -0.14 0.07 0.00 -0.06 0.08 2 6 0.16 0.08 0.09 0.03 0.14 0.06 0.07 -0.05 -0.02 3 6 0.14 0.02 0.08 -0.11 0.07 0.07 -0.08 -0.07 -0.04 4 6 0.05 0.03 0.01 -0.16 -0.08 -0.03 -0.12 -0.03 -0.05 5 6 -0.05 0.10 -0.01 -0.12 -0.12 -0.04 -0.13 0.02 -0.04 6 1 0.14 -0.04 0.22 -0.26 0.10 0.26 -0.16 -0.02 -0.02 7 1 0.06 0.02 0.01 -0.24 -0.09 -0.04 -0.12 -0.05 -0.06 8 1 -0.08 0.30 0.00 -0.10 -0.26 -0.09 -0.12 -0.05 -0.07 9 1 0.18 0.09 0.11 0.11 0.15 0.00 0.13 -0.02 -0.03 10 8 0.01 0.07 0.17 0.07 0.10 0.17 -0.04 0.01 -0.08 11 8 0.12 0.00 -0.07 -0.05 -0.17 -0.17 0.14 0.02 0.08 12 8 0.07 -0.08 -0.02 -0.03 0.05 -0.08 0.06 0.00 0.00 13 1 -0.25 0.05 0.20 -0.15 0.09 0.04 0.11 -0.08 0.09 14 8 -0.15 -0.04 -0.01 0.15 0.02 0.02 0.01 0.02 0.00 15 1 0.01 0.11 -0.30 0.24 -0.16 0.14 0.03 -0.06 0.06 16 6 -0.09 -0.03 -0.06 0.13 -0.07 -0.01 0.00 -0.01 0.12 17 8 -0.07 -0.11 -0.06 -0.04 0.00 -0.04 0.07 0.15 0.15 18 8 -0.06 -0.10 -0.11 0.00 0.10 0.02 -0.07 -0.06 0.00 19 6 -0.03 -0.04 0.09 -0.02 0.01 -0.02 0.00 0.00 -0.08 20 1 -0.04 -0.09 0.20 -0.01 0.00 0.00 0.05 0.09 -0.28 21 1 -0.02 -0.04 0.14 -0.02 0.00 -0.04 -0.01 -0.02 -0.16 22 1 0.03 0.10 0.05 -0.03 0.03 -0.02 -0.10 -0.22 -0.01 23 6 0.08 0.05 -0.02 0.02 -0.01 0.04 0.10 0.07 -0.06 24 6 0.00 0.01 0.03 0.00 0.07 0.03 -0.04 0.02 -0.04 25 6 -0.01 -0.03 0.03 0.02 0.01 0.01 0.03 -0.04 -0.05 26 6 0.03 -0.06 -0.05 0.03 -0.06 -0.07 -0.01 -0.12 -0.04 27 6 0.09 0.02 -0.10 0.05 -0.04 -0.07 0.10 -0.02 -0.02 28 1 0.16 0.07 0.02 0.04 0.02 0.06 0.17 0.00 -0.06 29 1 0.06 -0.03 0.06 0.10 0.01 0.10 0.14 -0.04 -0.01 30 1 0.08 -0.13 -0.08 0.05 -0.12 -0.09 -0.04 -0.14 -0.05 31 1 0.08 0.02 -0.09 0.09 0.00 -0.09 0.05 -0.07 0.01 32 1 0.01 0.02 0.05 -0.02 0.08 0.02 -0.04 0.00 -0.06 33 8 0.01 0.02 0.05 0.06 0.07 0.07 -0.05 0.00 0.04 34 8 0.00 -0.02 -0.02 -0.02 -0.01 -0.03 -0.06 0.10 -0.01 35 8 -0.10 0.01 -0.02 -0.01 0.01 -0.03 0.06 0.02 0.01 36 1 -0.04 0.10 -0.03 0.00 0.02 -0.04 0.04 0.01 -0.01 37 8 0.01 -0.05 -0.04 -0.06 0.00 0.01 -0.11 -0.07 -0.04 38 1 -0.05 0.00 -0.05 -0.12 0.19 0.01 -0.01 -0.14 0.00 39 6 0.00 0.05 0.01 -0.01 -0.01 0.01 0.07 0.11 -0.01 40 8 -0.02 0.06 0.05 0.00 -0.02 -0.01 -0.02 0.16 0.13 41 8 0.00 0.03 0.02 -0.01 0.02 0.00 0.06 -0.06 0.00 42 6 -0.04 -0.05 -0.02 0.01 0.00 0.00 -0.06 -0.06 -0.03 43 1 -0.13 -0.09 -0.03 0.03 0.01 0.00 -0.25 -0.16 -0.04 44 1 0.06 -0.08 -0.07 -0.01 0.00 0.01 0.18 -0.13 -0.13 45 1 -0.06 -0.07 -0.03 0.01 0.00 0.00 -0.09 -0.12 -0.06 46 6 -0.01 0.00 0.00 -0.03 -0.01 -0.01 -0.05 -0.02 -0.01 47 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.03 48 6 0.00 0.01 0.00 0.00 0.02 0.00 -0.01 -0.01 0.03 49 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.01 0.00 50 6 0.00 -0.01 0.00 -0.01 -0.02 -0.01 -0.04 0.04 -0.02 51 1 -0.01 0.00 -0.01 -0.05 0.01 -0.01 -0.06 -0.01 0.02 52 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 -0.03 0.03 53 1 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.03 -0.01 -0.02 54 1 -0.01 -0.02 0.00 -0.01 -0.02 -0.01 0.03 0.07 -0.02 55 1 -0.01 0.00 -0.01 -0.01 0.02 -0.01 0.00 0.00 0.04 56 8 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.01 0.01 57 8 0.00 0.00 0.00 0.00 0.00 0.01 0.03 -0.01 -0.01 58 1 0.00 -0.01 -0.01 0.02 -0.06 -0.02 0.02 0.06 0.03 59 8 0.01 0.00 0.00 0.03 0.01 0.00 -0.01 -0.01 -0.01 60 1 0.00 0.00 0.02 -0.03 0.00 0.10 0.01 0.00 -0.04 61 8 0.00 -0.01 0.02 -0.03 -0.01 0.00 0.02 0.00 -0.01 62 1 -0.06 0.04 0.00 -0.10 0.05 -0.01 0.08 -0.05 0.00 63 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.02 -0.04 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 0.05 65 8 0.00 0.00 0.00 0.02 0.00 -0.01 0.04 -0.01 -0.05 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 67 1 0.00 0.00 0.00 0.00 -0.02 -0.01 0.02 -0.05 -0.04 68 1 0.00 0.00 0.00 0.01 0.02 -0.01 0.02 0.04 -0.02 69 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.02 0.01 -0.03 52 53 54 A A A Frequencies -- 454.3119 460.2181 464.0734 Red. masses -- 3.0846 5.5564 3.1953 Frc consts -- 0.3751 0.6934 0.4054 IR Inten -- 17.3422 3.1853 22.6584 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 -0.01 0.10 -0.13 0.08 0.02 -0.01 -0.01 2 6 -0.01 -0.01 -0.03 0.04 -0.01 0.05 -0.01 0.00 0.02 3 6 0.00 -0.01 -0.02 0.01 -0.09 0.05 0.01 0.02 0.02 4 6 0.03 -0.01 0.01 -0.08 0.05 -0.06 0.00 0.02 0.01 5 6 0.00 0.01 0.02 -0.04 0.10 -0.12 0.03 -0.01 0.00 6 1 0.01 0.00 -0.05 0.00 -0.10 0.09 0.02 0.01 0.01 7 1 0.05 -0.01 0.01 -0.18 0.01 -0.08 -0.01 0.02 0.00 8 1 0.00 0.04 0.03 -0.04 0.06 -0.17 0.03 -0.03 0.01 9 1 -0.04 -0.02 -0.03 0.05 0.04 0.15 0.00 0.00 0.02 10 8 -0.02 -0.03 -0.02 0.01 0.06 -0.08 0.01 0.01 0.01 11 8 0.02 0.08 0.04 0.01 -0.02 -0.05 -0.04 -0.07 -0.03 12 8 -0.02 0.01 0.02 0.14 -0.10 0.02 0.00 0.00 -0.02 13 1 0.01 0.00 0.00 0.15 -0.14 0.09 -0.01 0.01 -0.02 14 8 0.01 -0.03 -0.01 -0.12 0.09 0.01 -0.01 0.02 0.01 15 1 -0.05 -0.01 0.02 0.01 0.09 -0.10 0.03 0.02 -0.02 16 6 -0.03 0.02 0.00 0.04 -0.07 0.12 0.02 -0.01 -0.02 17 8 0.01 0.00 0.01 0.04 0.13 0.13 -0.02 -0.03 -0.03 18 8 0.01 -0.02 0.00 -0.10 -0.06 -0.05 0.01 0.02 0.00 19 6 0.01 0.00 0.00 -0.01 0.00 -0.06 0.00 0.00 0.01 20 1 0.01 0.00 0.00 0.03 0.08 -0.24 -0.01 -0.01 0.05 21 1 0.01 0.00 0.00 -0.02 -0.03 -0.13 0.00 0.01 0.03 22 1 0.00 -0.01 0.00 -0.09 -0.20 0.00 0.02 0.04 0.00 23 6 -0.01 -0.01 0.00 -0.05 0.00 -0.03 0.00 0.01 -0.01 24 6 0.03 0.05 0.01 0.03 -0.03 0.04 -0.01 -0.07 -0.02 25 6 0.08 0.00 0.00 -0.01 0.00 0.05 -0.06 -0.02 0.00 26 6 0.04 -0.08 0.01 0.05 0.08 0.01 -0.03 0.07 0.01 27 6 0.05 -0.04 -0.02 -0.03 0.04 -0.04 -0.06 0.04 0.03 28 1 0.03 0.01 0.03 -0.04 0.03 -0.01 -0.05 -0.02 -0.05 29 1 0.17 0.00 0.06 -0.09 0.00 0.02 -0.16 -0.02 -0.09 30 1 0.05 -0.09 0.01 0.11 0.07 0.01 -0.03 0.10 0.02 31 1 0.06 -0.07 -0.07 -0.04 0.02 -0.04 -0.08 0.04 0.06 32 1 0.01 0.04 -0.02 0.05 -0.02 0.07 0.04 -0.08 0.01 33 8 0.01 0.04 0.06 -0.02 -0.02 -0.03 -0.04 -0.07 -0.09 34 8 0.01 -0.01 -0.02 0.06 -0.09 0.00 0.02 0.08 0.06 35 8 0.05 0.02 -0.03 -0.09 -0.01 -0.01 -0.04 -0.01 0.05 36 1 0.01 -0.03 -0.12 -0.05 0.05 -0.02 -0.06 -0.03 0.03 37 8 -0.09 0.02 -0.01 0.11 0.07 0.04 0.09 -0.01 0.01 38 1 0.03 -0.07 0.04 -0.10 0.24 -0.04 -0.07 0.08 -0.05 39 6 -0.05 -0.02 -0.02 -0.06 -0.03 -0.03 0.07 0.04 0.02 40 8 0.00 -0.08 -0.05 0.00 -0.10 -0.07 -0.01 0.11 0.08 41 8 -0.03 0.05 0.04 -0.04 0.06 0.04 0.05 -0.07 -0.05 42 6 0.02 0.02 0.01 0.02 0.03 0.02 -0.02 -0.02 -0.01 43 1 0.10 0.05 0.02 0.13 0.08 0.03 -0.14 -0.08 -0.02 44 1 -0.08 0.05 0.05 -0.11 0.07 0.07 0.11 -0.06 -0.07 45 1 0.03 0.05 0.03 0.04 0.07 0.04 -0.04 -0.06 -0.03 46 6 -0.04 -0.03 0.00 0.06 0.01 0.02 0.02 -0.01 0.03 47 6 -0.04 0.05 -0.01 -0.02 0.00 -0.03 -0.04 0.03 0.00 48 6 0.00 0.06 -0.02 0.01 0.02 -0.04 0.00 0.03 -0.02 49 6 -0.03 -0.03 -0.06 0.00 -0.02 -0.02 -0.01 -0.02 -0.06 50 6 0.01 -0.04 -0.04 0.05 -0.05 0.02 0.04 0.03 -0.02 51 1 -0.10 0.03 0.04 0.06 0.00 -0.01 0.00 0.02 0.09 52 1 0.05 0.03 0.02 0.05 0.03 -0.03 0.06 0.00 0.02 53 1 -0.07 -0.04 -0.07 -0.04 -0.01 0.00 -0.04 -0.05 -0.08 54 1 0.02 -0.03 -0.02 -0.01 -0.07 0.02 0.10 0.05 -0.03 55 1 -0.07 0.06 -0.06 -0.02 0.01 -0.06 -0.07 0.03 -0.04 56 8 0.05 0.05 0.06 0.02 -0.01 0.01 0.04 0.03 0.07 57 8 -0.05 -0.01 0.05 -0.05 0.01 0.02 -0.06 0.00 0.03 58 1 0.08 -0.32 -0.15 0.00 -0.15 -0.08 0.07 -0.27 -0.14 59 8 0.09 0.05 -0.04 0.03 0.02 -0.01 0.05 0.03 -0.05 60 1 -0.28 0.04 0.64 -0.12 0.02 0.27 -0.32 0.07 0.64 61 8 -0.09 -0.05 -0.02 -0.03 -0.02 0.00 -0.03 -0.04 -0.04 62 1 -0.17 0.06 -0.01 -0.15 0.09 -0.02 0.07 -0.08 0.00 63 6 -0.03 -0.05 0.01 0.03 0.03 0.01 -0.01 -0.04 0.02 64 8 -0.02 -0.01 0.08 0.01 0.01 -0.04 -0.02 -0.01 0.06 65 8 0.06 -0.02 -0.06 -0.04 0.01 0.04 0.04 -0.02 -0.05 66 6 0.01 0.00 -0.02 -0.01 0.00 0.01 0.01 0.00 -0.02 67 1 0.02 -0.08 -0.06 -0.01 0.04 0.03 0.02 -0.07 -0.05 68 1 0.02 0.07 -0.04 -0.02 -0.03 0.02 0.02 0.06 -0.03 69 1 0.02 0.02 -0.05 -0.01 -0.01 0.02 0.02 0.02 -0.04 55 56 57 A A A Frequencies -- 478.6179 480.4647 494.8663 Red. masses -- 4.1572 3.9039 2.1603 Frc consts -- 0.5611 0.5310 0.3117 IR Inten -- 9.1955 7.7124 94.3596 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.05 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 2 6 0.07 -0.02 -0.04 0.00 0.01 0.00 0.00 0.01 0.00 3 6 -0.06 0.04 -0.07 0.01 -0.01 0.01 0.00 0.00 0.00 4 6 -0.03 -0.07 -0.02 0.00 0.00 0.00 0.01 -0.01 0.00 5 6 -0.09 -0.07 0.06 0.00 0.02 -0.01 0.00 0.01 -0.01 6 1 -0.13 0.08 -0.03 0.01 -0.01 0.01 0.00 0.00 0.00 7 1 0.06 -0.07 0.00 -0.01 -0.01 -0.01 0.01 -0.02 0.00 8 1 -0.07 -0.10 0.08 0.00 0.03 -0.02 -0.01 0.02 -0.01 9 1 0.16 -0.02 -0.12 -0.02 0.01 0.02 0.00 0.01 -0.01 10 8 -0.02 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.14 -0.03 0.05 -0.02 0.01 -0.02 0.00 0.01 0.00 12 8 -0.07 0.08 -0.03 0.01 -0.01 0.01 -0.01 0.00 0.00 13 1 -0.07 0.08 -0.03 0.00 -0.01 0.02 -0.01 0.00 0.01 14 8 0.09 -0.06 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 15 1 0.04 -0.14 0.13 -0.01 0.01 -0.02 0.00 -0.01 0.00 16 6 -0.02 0.03 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.01 17 8 0.01 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 18 8 0.02 0.01 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 19 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.00 0.01 0.00 0.01 -0.02 0.00 0.00 -0.01 21 1 -0.01 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 22 1 -0.04 0.01 0.00 -0.01 -0.02 0.00 0.00 -0.02 0.00 23 6 -0.03 0.06 -0.14 -0.02 -0.02 0.02 0.00 -0.01 0.03 24 6 -0.01 -0.05 0.03 0.01 -0.05 0.01 -0.01 -0.01 0.00 25 6 0.01 -0.06 0.06 0.03 -0.06 0.04 0.00 -0.02 0.00 26 6 0.11 0.06 0.05 0.09 0.02 0.05 0.02 0.00 0.00 27 6 0.03 0.01 -0.01 0.03 0.01 0.00 0.02 0.00 0.00 28 1 0.02 0.00 -0.14 -0.04 0.05 0.03 0.00 0.03 0.04 29 1 -0.01 -0.06 0.01 0.02 -0.05 0.00 0.00 -0.02 0.00 30 1 0.17 0.05 0.06 0.16 0.05 0.06 0.04 0.01 0.01 31 1 -0.07 -0.15 -0.02 0.04 -0.03 -0.07 0.04 0.01 -0.01 32 1 0.05 -0.06 0.07 0.02 -0.04 0.02 -0.02 0.00 0.00 33 8 -0.13 -0.04 -0.05 0.00 -0.04 -0.05 0.02 -0.01 -0.01 34 8 0.03 -0.06 -0.03 0.00 0.06 0.03 -0.02 0.02 -0.01 35 8 -0.13 0.00 0.00 -0.09 0.01 0.00 -0.03 0.00 0.00 36 1 -0.03 0.15 0.00 -0.02 0.12 -0.02 0.04 0.09 0.08 37 8 0.10 0.13 0.02 0.07 0.07 0.02 0.02 0.01 0.01 38 1 0.59 -0.24 0.21 -0.08 0.17 -0.04 -0.11 0.11 -0.05 39 6 -0.01 0.05 -0.08 -0.02 -0.04 0.02 -0.01 -0.03 0.02 40 8 -0.01 -0.01 0.02 0.00 -0.05 -0.04 0.00 -0.03 -0.03 41 8 0.00 0.01 0.05 -0.02 0.03 0.00 -0.01 0.02 0.00 42 6 -0.02 0.00 0.01 0.01 0.02 0.00 0.01 0.01 0.00 43 1 -0.01 0.00 0.01 0.07 0.04 0.01 0.04 0.02 0.00 44 1 -0.02 0.01 0.00 -0.05 0.04 0.02 -0.03 0.02 0.02 45 1 -0.01 0.01 0.01 0.03 0.04 0.02 0.01 0.02 0.01 46 6 0.02 0.00 0.00 -0.11 0.02 -0.03 -0.06 0.00 -0.01 47 6 0.00 -0.01 -0.01 -0.01 0.03 0.04 0.02 -0.02 0.06 48 6 0.01 0.00 -0.01 -0.01 -0.03 0.03 0.00 -0.05 0.06 49 6 0.01 -0.01 0.00 0.01 0.02 -0.02 0.04 0.03 0.07 50 6 0.01 -0.03 0.01 -0.05 0.07 -0.06 -0.04 0.04 0.00 51 1 0.02 -0.01 -0.02 -0.16 0.07 0.10 -0.04 -0.02 0.00 52 1 0.02 0.00 0.00 -0.02 -0.04 0.03 -0.03 -0.09 0.07 53 1 0.01 0.01 0.01 0.07 -0.01 -0.06 0.12 0.04 0.07 54 1 -0.03 -0.04 0.01 -0.06 0.06 -0.09 -0.04 0.04 0.00 55 1 0.00 -0.01 -0.02 -0.04 0.01 0.11 0.04 -0.03 0.08 56 8 0.00 -0.02 0.00 -0.03 0.11 -0.02 -0.08 -0.04 -0.03 57 8 -0.01 0.00 0.00 0.03 0.00 -0.02 0.09 -0.02 -0.06 58 1 0.00 -0.01 -0.01 -0.04 0.14 0.08 0.17 0.08 -0.02 59 8 0.00 0.01 -0.01 -0.03 -0.04 0.05 -0.06 -0.02 -0.11 60 1 -0.04 0.02 0.07 0.31 -0.09 -0.58 -0.49 0.20 0.69 61 8 0.01 0.00 0.02 0.03 0.01 0.01 0.07 0.06 0.04 62 1 -0.13 0.10 -0.02 0.09 -0.03 0.03 0.14 -0.03 0.03 63 6 0.01 0.02 0.00 -0.07 -0.13 0.01 -0.03 0.01 -0.02 64 8 0.01 0.00 -0.02 -0.05 -0.03 0.18 0.02 0.00 -0.02 65 8 -0.02 0.01 0.02 0.14 -0.05 -0.16 0.01 0.02 -0.01 66 6 0.00 0.00 0.00 0.02 -0.01 -0.03 0.00 -0.02 0.00 67 1 0.00 0.03 0.02 0.03 -0.20 -0.13 0.00 0.01 0.01 68 1 -0.01 -0.02 0.01 0.06 0.15 -0.08 0.00 -0.03 0.01 69 1 -0.01 0.00 0.01 0.05 0.03 -0.09 0.00 -0.02 0.01 58 59 60 A A A Frequencies -- 499.9581 513.0859 517.4472 Red. masses -- 1.3422 3.5281 5.1161 Frc consts -- 0.1977 0.5472 0.8071 IR Inten -- 147.1495 28.2887 19.2221 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.01 0.02 -0.02 -0.01 0.01 0.00 0.00 2 6 -0.03 -0.01 0.01 -0.07 -0.04 0.02 0.00 0.02 0.00 3 6 0.00 -0.02 0.03 -0.01 -0.03 0.05 0.01 0.00 0.00 4 6 -0.03 0.04 0.01 -0.02 0.08 0.05 0.01 -0.01 -0.01 5 6 0.01 0.00 0.00 0.05 -0.02 0.03 0.00 0.01 -0.01 6 1 0.02 -0.03 0.03 0.06 -0.05 -0.02 0.00 0.00 0.01 7 1 -0.06 0.06 0.01 -0.08 0.13 0.05 0.00 -0.02 -0.01 8 1 0.02 -0.05 0.00 0.07 -0.09 0.04 -0.01 0.03 -0.02 9 1 -0.03 0.01 0.05 -0.11 -0.04 0.04 0.00 0.02 0.00 10 8 0.00 0.02 -0.01 -0.01 -0.04 -0.04 0.00 0.01 0.01 11 8 -0.03 0.01 -0.02 -0.08 -0.03 0.01 0.00 0.02 -0.01 12 8 0.04 -0.03 0.01 0.06 -0.05 0.00 0.00 0.00 0.01 13 1 0.08 -0.04 -0.03 0.08 -0.07 0.01 0.00 0.00 0.00 14 8 -0.03 0.06 0.00 -0.05 0.10 0.01 0.00 -0.01 0.00 15 1 -0.01 0.06 -0.02 -0.02 0.12 -0.03 0.00 -0.01 -0.01 16 6 0.03 -0.02 -0.01 0.02 -0.01 -0.05 0.00 0.00 0.01 17 8 -0.02 -0.02 -0.02 -0.02 -0.05 -0.07 0.00 0.01 0.01 18 8 0.00 0.02 -0.01 0.03 0.05 0.03 -0.01 -0.01 -0.01 19 6 -0.01 0.00 0.00 0.02 0.01 0.01 0.00 0.00 0.00 20 1 0.01 -0.02 0.04 -0.01 -0.02 0.08 0.00 0.00 -0.01 21 1 -0.01 -0.01 0.00 0.02 0.03 0.04 -0.01 -0.01 -0.01 22 1 -0.02 0.05 0.00 0.06 0.08 -0.02 -0.02 -0.01 0.00 23 6 0.00 -0.01 0.01 -0.03 0.04 -0.09 0.00 -0.02 0.05 24 6 0.01 0.00 0.01 0.02 0.03 0.01 0.00 -0.03 -0.02 25 6 0.00 0.00 0.00 0.12 -0.05 0.05 -0.01 -0.04 0.00 26 6 0.00 -0.01 -0.01 0.11 -0.07 0.09 0.03 0.00 0.01 27 6 -0.02 0.01 -0.01 -0.01 -0.06 0.02 0.02 0.01 0.00 28 1 0.00 0.00 0.02 -0.03 -0.10 -0.14 -0.01 0.06 0.07 29 1 0.02 0.00 0.01 0.22 -0.04 0.09 0.00 -0.03 -0.03 30 1 -0.03 -0.06 -0.02 0.20 -0.01 0.12 0.04 0.00 0.01 31 1 0.00 0.01 -0.03 -0.03 -0.19 -0.12 0.05 0.02 -0.03 32 1 0.01 0.01 0.01 -0.01 0.03 -0.01 0.02 -0.04 -0.01 33 8 0.01 0.00 0.00 -0.08 0.04 0.01 0.01 -0.04 -0.03 34 8 0.01 -0.01 0.00 0.00 -0.06 -0.03 -0.03 0.11 0.02 35 8 0.00 0.00 0.00 0.00 0.02 -0.05 -0.03 0.00 0.02 36 1 0.01 0.02 0.03 0.03 0.08 -0.17 -0.04 0.00 0.03 37 8 -0.04 0.02 -0.02 -0.03 0.07 0.01 0.02 0.02 0.00 38 1 0.74 -0.53 0.28 -0.35 0.27 -0.12 0.17 -0.09 0.06 39 6 0.00 -0.01 0.01 0.03 0.09 -0.08 0.00 -0.04 0.05 40 8 0.00 0.01 0.00 0.00 0.06 0.07 0.00 -0.01 -0.03 41 8 0.00 -0.01 -0.01 0.03 -0.05 0.01 -0.01 0.01 -0.02 42 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.01 0.01 0.00 43 1 0.00 0.00 0.00 -0.09 -0.05 -0.01 0.04 0.02 0.00 44 1 0.01 0.00 0.00 0.09 -0.05 -0.04 -0.02 0.02 0.01 45 1 0.00 0.00 0.00 -0.02 -0.05 -0.02 0.02 0.02 0.00 46 6 -0.01 0.01 0.00 -0.06 -0.03 -0.03 -0.09 -0.13 -0.02 47 6 0.00 0.00 0.01 0.01 0.00 0.03 -0.03 0.02 0.11 48 6 0.00 -0.01 0.01 0.01 0.01 0.03 0.03 0.12 0.10 49 6 0.01 0.00 0.01 0.02 0.00 -0.01 -0.01 -0.05 -0.09 50 6 -0.01 0.01 0.00 -0.02 -0.04 -0.02 0.02 -0.01 -0.10 51 1 -0.02 0.01 0.01 -0.05 -0.04 -0.04 0.03 -0.22 0.00 52 1 -0.01 -0.01 0.01 0.03 -0.01 0.04 0.15 0.06 0.20 53 1 0.02 0.00 0.01 0.04 0.03 0.01 -0.01 -0.13 -0.17 54 1 -0.02 0.00 0.00 -0.06 -0.06 -0.01 0.16 0.05 -0.07 55 1 0.00 0.00 0.02 0.01 0.00 0.02 -0.03 0.05 -0.02 56 8 -0.01 0.01 -0.01 -0.04 -0.04 0.00 -0.07 -0.18 0.16 57 8 0.01 0.00 -0.01 0.04 0.00 -0.03 0.08 -0.02 -0.12 58 1 0.02 0.01 0.00 0.03 0.10 0.03 0.04 0.37 0.11 59 8 -0.01 -0.01 -0.01 0.01 0.02 -0.01 0.13 0.15 -0.01 60 1 -0.05 0.02 0.06 0.01 0.03 -0.02 0.28 0.04 -0.29 61 8 0.01 0.01 0.01 0.00 0.01 0.02 -0.15 -0.05 -0.03 62 1 0.07 -0.04 0.03 -0.35 0.25 -0.08 0.21 -0.19 0.15 63 6 -0.01 -0.01 0.00 -0.04 0.01 -0.02 -0.11 0.04 -0.07 64 8 0.00 0.00 0.01 0.02 0.01 -0.02 0.05 0.01 -0.06 65 8 0.01 0.00 -0.02 0.00 0.01 0.02 -0.01 0.04 0.09 66 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 -0.01 67 1 0.00 -0.02 -0.01 0.00 0.02 0.01 0.02 0.06 0.02 68 1 0.00 0.01 -0.01 0.00 -0.01 0.00 0.01 -0.04 0.01 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 61 62 63 A A A Frequencies -- 543.2430 550.0528 557.6432 Red. masses -- 3.6583 2.7605 2.4387 Frc consts -- 0.6361 0.4921 0.4468 IR Inten -- 10.2503 54.6379 61.3169 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.03 -0.01 0.01 0.01 -0.01 0.01 0.00 2 6 0.05 -0.10 -0.01 0.01 -0.01 -0.01 0.03 -0.02 0.00 3 6 -0.06 -0.07 -0.01 -0.01 -0.02 0.00 -0.01 0.00 -0.01 4 6 -0.11 0.07 0.02 -0.03 0.02 0.01 -0.01 0.00 -0.01 5 6 -0.07 -0.11 0.12 -0.02 -0.02 0.03 -0.02 -0.02 0.02 6 1 -0.06 -0.06 -0.05 -0.01 -0.02 0.00 -0.02 0.00 -0.01 7 1 -0.08 0.19 0.04 -0.02 0.05 0.01 0.01 0.01 0.00 8 1 -0.01 -0.32 0.18 -0.01 -0.07 0.04 -0.01 -0.05 0.03 9 1 0.05 -0.10 -0.03 0.00 -0.02 -0.01 0.04 -0.02 -0.01 10 8 -0.05 -0.06 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 0.00 11 8 0.11 0.04 0.03 0.03 0.04 0.00 0.04 0.00 0.00 12 8 0.07 -0.04 -0.01 0.02 -0.02 0.01 0.00 0.01 -0.01 13 1 0.10 -0.10 0.08 0.04 -0.04 0.02 0.01 0.00 0.00 14 8 -0.02 0.17 0.02 -0.01 0.04 0.00 0.00 0.02 0.00 15 1 0.02 0.07 0.09 0.01 0.02 0.01 0.02 -0.01 0.02 16 6 0.00 0.01 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 17 8 -0.02 -0.06 -0.09 -0.01 -0.01 -0.02 0.00 0.00 -0.01 18 8 0.05 0.06 0.05 0.01 0.01 0.00 0.00 0.00 0.00 19 6 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.02 -0.02 0.09 0.00 -0.01 0.02 0.00 0.00 0.00 21 1 0.02 0.04 0.04 0.00 0.00 0.01 0.00 0.00 0.00 22 1 0.07 0.11 -0.03 0.01 0.02 0.00 0.01 0.01 0.00 23 6 0.07 0.01 -0.02 0.01 0.00 0.09 0.02 0.00 -0.02 24 6 0.00 -0.02 -0.01 -0.08 0.00 -0.01 -0.01 -0.01 0.03 25 6 -0.05 0.01 -0.02 0.00 -0.07 -0.01 -0.04 0.04 -0.02 26 6 -0.02 0.02 -0.07 0.05 -0.02 -0.02 -0.09 0.04 -0.05 27 6 0.07 0.04 -0.05 0.07 0.01 -0.01 -0.03 0.03 -0.01 28 1 0.13 0.04 0.02 -0.01 0.14 0.14 0.04 -0.02 -0.01 29 1 -0.08 0.01 -0.04 0.01 -0.07 0.00 -0.12 0.04 -0.04 30 1 -0.03 -0.01 -0.09 0.06 -0.03 -0.02 -0.12 0.01 -0.06 31 1 0.05 0.10 0.04 0.09 0.01 -0.04 -0.04 0.09 0.08 32 1 0.03 -0.02 0.01 -0.09 0.00 -0.01 -0.03 0.00 0.02 33 8 0.03 -0.01 0.02 0.00 -0.03 -0.03 0.03 0.00 0.01 34 8 0.01 0.02 -0.02 -0.10 0.12 0.01 0.01 -0.05 0.15 35 8 -0.02 0.00 0.02 -0.03 0.00 0.03 0.04 -0.02 0.00 36 1 0.00 0.01 0.16 -0.05 0.00 -0.20 0.00 -0.06 -0.06 37 8 0.03 -0.03 0.01 0.02 0.02 0.00 -0.01 -0.05 0.00 38 1 -0.26 0.23 -0.10 0.07 0.00 0.02 0.00 -0.04 0.00 39 6 -0.04 -0.02 -0.02 -0.01 -0.06 0.10 -0.01 0.00 -0.02 40 8 -0.02 -0.06 -0.04 0.02 -0.01 -0.03 -0.01 -0.02 -0.01 41 8 -0.02 0.07 0.04 -0.03 -0.02 -0.05 0.00 0.02 0.02 42 6 -0.03 0.00 0.00 0.05 0.01 -0.01 -0.02 0.00 0.00 43 1 0.03 0.02 0.01 0.07 0.03 -0.01 0.00 0.00 0.00 44 1 -0.08 0.02 0.02 0.01 0.02 0.01 -0.03 0.00 0.00 45 1 -0.01 0.02 0.02 0.05 0.02 0.00 -0.01 0.00 0.00 46 6 0.02 0.01 0.02 0.02 -0.05 -0.03 -0.03 0.01 -0.01 47 6 -0.01 0.01 0.00 0.04 -0.02 -0.03 -0.04 -0.01 0.03 48 6 -0.01 0.01 0.00 -0.04 -0.01 -0.03 0.10 -0.02 0.01 49 6 -0.01 -0.01 0.02 -0.04 0.04 -0.05 0.12 -0.01 -0.05 50 6 0.01 0.02 0.01 -0.03 0.04 -0.02 0.06 -0.04 -0.02 51 1 0.03 0.01 0.02 0.00 -0.04 -0.06 -0.02 0.01 0.05 52 1 -0.01 0.01 0.00 -0.07 0.00 -0.05 0.22 -0.02 0.07 53 1 -0.03 -0.05 -0.01 -0.02 0.08 -0.03 0.17 0.05 -0.01 54 1 0.02 0.03 0.01 0.06 0.08 0.03 -0.01 -0.08 -0.09 55 1 -0.01 0.01 -0.01 0.07 -0.02 -0.04 -0.07 -0.01 0.05 56 8 0.00 0.00 0.00 0.08 -0.03 0.02 -0.07 0.01 0.00 57 8 -0.01 0.00 0.00 0.01 0.01 0.06 -0.02 0.01 -0.06 58 1 -0.01 0.00 -0.01 -0.01 -0.11 0.00 0.02 0.13 -0.01 59 8 0.01 0.00 0.00 -0.02 -0.03 0.01 -0.01 0.04 -0.01 60 1 0.01 -0.01 -0.01 -0.04 -0.05 0.03 0.02 0.12 -0.05 61 8 -0.04 0.00 -0.01 0.09 -0.02 -0.02 0.02 0.02 0.01 62 1 0.43 -0.31 0.15 -0.64 0.43 -0.27 -0.62 0.51 -0.16 63 6 0.01 0.00 0.01 0.01 0.01 -0.01 -0.05 -0.01 -0.01 64 8 0.00 -0.01 0.00 0.00 0.02 -0.02 0.00 -0.01 0.03 65 8 0.00 0.00 -0.01 -0.03 -0.02 0.06 0.03 0.01 -0.02 66 6 0.00 -0.01 0.00 0.00 0.04 0.01 0.00 -0.02 -0.01 67 1 0.00 -0.01 0.00 0.00 0.05 0.02 0.01 -0.04 -0.02 68 1 0.00 -0.01 0.00 -0.01 0.02 0.01 0.01 0.01 -0.01 69 1 0.00 -0.01 0.00 0.00 0.04 0.00 0.01 -0.01 -0.02 64 65 66 A A A Frequencies -- 594.1697 596.4678 603.9805 Red. masses -- 6.2865 3.6560 6.8807 Frc consts -- 1.3076 0.7664 1.4789 IR Inten -- 43.9529 82.0357 17.9555 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 0.00 0.02 -0.01 -0.09 -0.24 0.16 2 6 0.03 -0.01 0.00 0.01 0.00 0.00 0.02 0.01 -0.01 3 6 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.17 -0.02 -0.13 4 6 -0.02 0.00 0.00 -0.02 0.00 0.01 0.16 0.00 -0.23 5 6 -0.01 -0.02 0.02 0.00 -0.01 0.01 -0.13 0.05 -0.02 6 1 -0.03 0.00 0.01 -0.02 0.00 0.01 0.19 -0.05 -0.12 7 1 -0.01 0.02 0.00 -0.02 0.01 0.01 0.33 -0.11 -0.22 8 1 0.00 -0.08 0.03 0.01 -0.04 0.00 -0.13 0.33 0.16 9 1 0.03 -0.02 -0.02 0.00 -0.01 -0.01 0.05 0.07 0.08 10 8 0.01 -0.01 0.00 0.01 -0.01 -0.01 -0.17 0.10 0.10 11 8 0.04 0.03 0.01 0.01 0.01 0.01 0.02 0.07 0.05 12 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.06 13 1 0.00 -0.01 0.02 0.00 0.00 0.01 0.02 -0.02 0.00 14 8 0.00 0.02 0.00 0.00 0.01 0.00 -0.05 -0.02 0.03 15 1 0.01 0.00 0.02 0.00 0.00 0.01 0.01 -0.03 0.00 16 6 -0.01 0.02 0.00 -0.01 0.02 0.00 0.08 -0.19 -0.04 17 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.03 -0.16 18 8 0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.09 0.21 19 6 0.00 -0.01 0.01 0.00 -0.01 0.01 0.07 0.12 -0.15 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.08 -0.06 21 1 0.00 0.00 0.01 0.00 -0.01 0.01 0.07 0.12 -0.12 22 1 0.00 -0.01 0.01 0.00 -0.01 0.01 0.08 0.17 -0.15 23 6 -0.10 0.07 0.10 -0.06 0.05 0.06 -0.03 0.02 0.02 24 6 -0.04 0.04 -0.02 -0.05 0.02 -0.01 0.01 0.00 -0.01 25 6 0.02 -0.04 0.00 0.02 -0.01 -0.01 0.02 0.01 0.01 26 6 0.05 -0.04 -0.02 0.04 -0.03 -0.01 -0.01 0.00 0.06 27 6 0.00 0.00 -0.03 0.01 -0.01 -0.02 -0.02 0.00 0.04 28 1 -0.13 0.27 0.15 -0.08 0.16 0.09 -0.06 0.04 0.01 29 1 0.06 -0.04 0.04 0.08 -0.01 0.03 0.01 0.01 0.00 30 1 0.06 -0.06 -0.03 0.05 -0.04 -0.01 -0.01 0.03 0.07 31 1 -0.03 -0.09 -0.08 -0.02 -0.08 -0.06 -0.03 -0.03 0.03 32 1 -0.02 0.03 -0.01 -0.08 0.04 -0.03 0.00 -0.01 -0.02 33 8 -0.08 0.01 -0.03 -0.05 0.03 -0.01 -0.03 0.00 -0.01 34 8 -0.01 -0.02 -0.09 -0.05 -0.04 0.03 0.00 -0.01 0.00 35 8 -0.01 -0.01 0.01 -0.02 0.00 -0.02 0.02 0.00 -0.01 36 1 0.06 0.08 0.04 0.16 0.19 0.33 0.00 -0.02 -0.02 37 8 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.02 -0.02 38 1 -0.06 0.06 -0.02 -0.06 0.06 -0.02 -0.02 -0.10 -0.03 39 6 -0.03 -0.03 0.17 -0.02 0.00 0.09 -0.01 0.00 0.03 40 8 0.07 0.06 0.00 0.04 0.04 0.00 0.02 0.01 0.00 41 8 -0.10 -0.11 -0.12 -0.07 -0.08 -0.07 -0.03 -0.03 -0.02 42 6 0.16 0.02 -0.01 0.11 0.01 -0.01 0.04 0.00 0.00 43 1 0.14 0.02 -0.02 0.09 0.01 -0.01 0.03 0.01 0.00 44 1 0.15 0.02 -0.01 0.10 0.01 -0.01 0.03 0.01 0.00 45 1 0.14 0.01 -0.01 0.10 0.01 -0.01 0.03 0.00 0.00 46 6 0.08 0.12 0.14 -0.04 -0.04 -0.05 -0.01 0.00 0.00 47 6 -0.05 0.05 0.02 -0.02 -0.06 -0.06 0.00 0.00 0.00 48 6 0.07 0.02 0.05 0.13 -0.05 -0.06 0.01 0.00 0.00 49 6 0.04 -0.15 0.12 0.15 0.01 -0.01 0.01 0.00 0.00 50 6 0.02 -0.01 0.12 0.02 -0.09 -0.03 0.00 -0.01 0.00 51 1 0.12 0.08 0.07 -0.10 0.01 -0.05 -0.01 0.00 0.00 52 1 0.12 0.03 0.08 0.20 0.00 -0.05 0.01 0.00 0.00 53 1 0.01 -0.09 0.18 0.18 0.01 -0.02 0.01 0.01 0.00 54 1 0.02 -0.03 -0.04 0.02 -0.09 -0.04 -0.01 -0.02 0.00 55 1 -0.11 0.05 0.03 -0.05 -0.07 -0.04 0.00 0.00 0.00 56 8 -0.15 0.04 -0.09 0.09 0.03 0.05 0.00 0.00 0.00 57 8 0.01 -0.01 -0.08 -0.15 0.02 -0.02 -0.01 0.00 0.00 58 1 0.01 0.16 0.01 -0.08 -0.07 -0.09 0.00 0.00 0.00 59 8 0.06 0.08 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 60 1 0.08 0.06 -0.02 -0.01 0.13 -0.05 0.00 0.01 0.00 61 8 -0.07 -0.09 -0.10 -0.03 0.12 0.09 0.00 0.01 0.01 62 1 -0.32 -0.02 -0.23 0.50 -0.13 0.32 0.03 0.00 0.02 63 6 0.14 0.06 0.14 -0.05 -0.02 -0.05 -0.01 0.00 0.00 64 8 -0.02 -0.05 0.01 0.01 0.02 -0.01 0.00 0.00 0.00 65 8 -0.01 0.08 -0.12 0.01 -0.03 0.04 0.00 0.00 0.00 66 6 -0.01 -0.13 0.00 0.00 0.05 0.00 0.00 0.00 0.00 67 1 -0.02 -0.09 0.02 0.00 0.04 0.00 0.00 0.00 0.00 68 1 -0.02 -0.13 0.00 0.01 0.04 0.00 0.00 0.00 0.00 69 1 -0.01 -0.13 0.01 0.00 0.04 0.01 0.00 0.00 0.00 67 68 69 A A A Frequencies -- 622.9831 643.5579 648.1318 Red. masses -- 5.1225 6.4748 7.1213 Frc consts -- 1.1714 1.5800 1.7625 IR Inten -- 29.8956 13.0080 16.5338 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 -0.03 -0.09 0.02 -0.23 0.00 0.00 0.00 2 6 0.09 -0.02 0.01 0.04 0.05 0.12 0.01 0.00 0.00 3 6 -0.01 -0.01 -0.03 0.05 0.10 0.16 0.00 0.00 0.00 4 6 -0.04 0.00 -0.05 -0.02 0.01 -0.03 0.00 0.00 -0.01 5 6 -0.03 -0.06 0.02 0.13 -0.14 -0.07 0.00 -0.01 0.00 6 1 -0.05 0.01 0.01 0.03 0.07 0.26 0.00 0.00 0.00 7 1 0.01 0.01 -0.04 -0.19 -0.01 -0.06 0.00 0.00 -0.01 8 1 0.01 -0.20 0.08 0.21 -0.33 0.08 0.00 -0.02 0.01 9 1 0.09 -0.03 0.01 -0.01 0.01 0.08 0.01 0.00 0.00 10 8 0.02 -0.01 0.01 0.03 -0.07 0.01 0.00 0.00 0.00 11 8 0.07 0.01 -0.03 -0.01 -0.02 -0.02 0.00 0.00 -0.01 12 8 0.00 0.01 -0.01 0.01 0.00 -0.04 0.00 0.00 0.00 13 1 -0.01 0.00 0.02 -0.15 0.14 -0.10 0.00 0.00 0.00 14 8 0.00 0.04 0.01 0.00 0.07 0.01 0.00 0.00 0.00 15 1 0.05 -0.04 0.05 0.10 -0.01 0.02 0.01 0.00 0.01 16 6 -0.03 0.03 0.00 -0.29 -0.06 0.01 0.00 0.00 0.00 17 8 0.01 0.01 0.03 0.12 0.03 -0.01 0.00 0.00 0.00 18 8 0.00 -0.01 -0.02 -0.11 -0.13 0.27 0.00 0.00 0.00 19 6 -0.01 -0.01 0.02 0.10 0.15 -0.18 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.10 0.16 -0.23 0.00 0.00 0.00 21 1 -0.01 -0.02 0.01 0.09 0.13 -0.20 0.00 0.00 0.00 22 1 -0.01 -0.03 0.02 0.01 0.02 -0.12 0.00 0.00 0.00 23 6 -0.11 0.07 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 24 6 0.14 -0.02 0.04 -0.01 0.01 0.01 0.02 0.00 -0.01 25 6 0.02 0.07 0.05 0.00 0.00 0.00 0.00 0.00 0.01 26 6 -0.07 0.02 0.02 0.01 -0.01 -0.03 0.00 0.00 0.01 27 6 -0.11 0.07 -0.06 -0.01 0.00 -0.03 0.00 0.01 0.00 28 1 -0.11 0.18 0.05 0.01 0.00 0.01 0.00 0.00 0.01 29 1 -0.03 0.07 0.01 0.01 0.00 0.02 -0.01 0.00 0.00 30 1 -0.04 -0.06 -0.01 0.02 -0.03 -0.04 0.00 0.00 0.01 31 1 -0.18 0.02 0.00 0.00 0.01 -0.03 0.00 0.01 0.00 32 1 0.19 -0.03 0.06 -0.01 0.01 0.01 0.03 -0.01 -0.02 33 8 -0.04 0.01 -0.02 0.01 0.00 0.00 -0.01 -0.01 0.00 34 8 0.17 -0.11 0.05 -0.01 0.01 0.00 0.00 0.03 0.00 35 8 0.04 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.01 36 1 -0.19 -0.26 -0.34 0.02 0.03 0.03 -0.02 -0.01 -0.01 37 8 -0.04 -0.05 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 38 1 -0.11 -0.07 -0.05 0.15 -0.05 0.07 0.00 -0.01 0.00 39 6 -0.05 0.03 0.09 0.01 -0.02 0.01 0.01 -0.01 0.01 40 8 0.05 0.05 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 41 8 -0.11 -0.09 -0.07 0.02 0.01 0.00 0.01 0.00 0.00 42 6 0.15 0.01 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 43 1 0.12 0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 44 1 0.14 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 45 1 0.13 0.00 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 46 6 -0.02 -0.02 -0.05 0.00 0.00 0.00 -0.14 -0.06 0.11 47 6 0.02 0.03 0.05 0.00 0.00 0.00 0.08 0.03 -0.12 48 6 -0.14 0.03 0.01 0.00 0.00 0.00 0.00 -0.01 -0.17 49 6 -0.13 0.09 -0.07 0.00 0.00 0.00 -0.01 0.02 -0.01 50 6 0.01 0.02 -0.05 0.00 0.00 0.00 0.06 -0.01 0.05 51 1 0.00 -0.03 0.06 0.00 0.00 0.00 -0.16 -0.04 0.25 52 1 -0.22 -0.03 0.00 0.00 0.00 0.00 -0.06 0.05 -0.24 53 1 -0.17 0.04 -0.10 0.00 0.00 0.00 -0.12 0.05 0.03 54 1 -0.12 -0.02 0.06 0.01 0.01 0.00 0.11 0.01 0.08 55 1 0.09 0.03 0.05 0.00 0.00 0.00 0.10 0.03 -0.10 56 8 -0.03 -0.03 0.00 0.00 0.00 0.00 0.08 -0.03 0.01 57 8 0.12 -0.01 0.05 0.00 0.00 0.00 0.03 0.01 0.07 58 1 0.07 -0.01 0.06 0.00 0.00 0.00 -0.10 -0.21 -0.02 59 8 -0.01 -0.05 0.00 0.00 0.00 0.00 -0.03 -0.08 0.04 60 1 -0.04 -0.14 0.06 0.00 0.00 0.00 0.01 -0.12 -0.05 61 8 0.03 0.00 0.02 0.00 0.00 0.00 0.02 0.01 0.01 62 1 0.10 -0.03 0.06 -0.01 0.00 -0.01 0.02 0.01 0.00 63 6 -0.09 -0.04 -0.07 0.00 0.00 0.00 -0.33 0.17 0.02 64 8 0.01 0.02 0.02 0.00 0.00 0.00 0.09 -0.09 0.00 65 8 0.03 -0.04 0.04 0.00 0.00 0.00 0.07 0.35 -0.06 66 6 0.01 0.05 -0.01 0.00 0.00 0.00 0.00 -0.30 0.01 67 1 0.01 0.01 -0.02 0.00 0.00 0.00 -0.02 -0.14 0.07 68 1 0.01 0.07 -0.01 0.00 0.00 0.00 -0.02 -0.32 0.02 69 1 0.01 0.05 -0.02 0.00 0.00 0.00 -0.01 -0.29 0.04 70 71 72 A A A Frequencies -- 669.9217 685.1959 694.6507 Red. masses -- 5.8532 5.6982 4.1360 Frc consts -- 1.5477 1.5762 1.1759 IR Inten -- 25.0390 30.2026 3.3948 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.08 0.08 0.03 -0.07 0.11 0.00 0.00 0.00 2 6 -0.06 -0.01 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 3 6 -0.06 0.06 0.12 -0.07 0.04 0.07 0.00 0.00 0.00 4 6 -0.01 0.01 0.23 -0.03 0.01 0.21 0.00 0.00 0.00 5 6 0.05 0.15 -0.01 0.00 0.13 0.03 0.00 0.00 0.00 6 1 -0.01 0.05 0.05 -0.05 0.05 0.01 0.00 0.00 0.00 7 1 -0.14 0.04 0.22 -0.07 0.05 0.22 0.00 0.00 0.00 8 1 -0.07 0.43 -0.22 -0.12 0.40 -0.17 0.00 0.00 0.00 9 1 -0.03 -0.03 -0.06 0.07 -0.06 -0.05 0.00 0.00 0.00 10 8 -0.03 -0.01 -0.11 -0.03 -0.01 -0.12 0.00 0.00 0.00 11 8 0.00 -0.06 0.02 0.11 0.02 0.05 0.00 -0.01 -0.01 12 8 -0.02 0.03 -0.04 -0.02 0.05 -0.05 0.00 0.00 0.00 13 1 -0.03 0.07 -0.10 -0.02 0.06 -0.08 0.00 0.00 0.00 14 8 0.03 -0.10 -0.03 0.03 -0.09 -0.03 0.00 0.00 0.00 15 1 -0.13 0.10 -0.10 -0.11 0.08 -0.09 0.00 0.00 0.00 16 6 -0.01 -0.07 -0.01 0.00 -0.06 -0.01 0.00 0.00 0.00 17 8 -0.01 -0.04 -0.08 -0.01 -0.05 -0.08 0.00 0.00 0.00 18 8 -0.03 -0.01 0.07 -0.02 0.00 0.05 0.00 0.00 0.00 19 6 0.04 0.06 -0.06 0.03 0.05 -0.05 0.00 0.00 0.00 20 1 0.01 0.02 0.00 0.00 0.01 0.02 0.00 0.00 0.00 21 1 0.04 0.06 -0.03 0.03 0.05 -0.01 0.00 0.00 0.00 22 1 0.05 0.10 -0.07 0.06 0.10 -0.07 0.00 0.00 0.00 23 6 0.09 0.11 -0.03 -0.09 -0.06 0.00 0.02 0.01 0.00 24 6 -0.01 -0.07 -0.03 0.02 0.07 0.08 0.06 0.00 -0.04 25 6 -0.05 -0.08 -0.08 0.01 0.08 0.06 -0.01 -0.02 -0.02 26 6 -0.01 0.01 -0.08 0.02 0.00 -0.15 -0.03 0.01 0.01 27 6 0.11 0.03 0.02 -0.07 -0.04 -0.14 0.00 0.03 0.02 28 1 0.17 0.03 -0.02 -0.11 0.13 0.06 0.04 -0.02 0.00 29 1 -0.08 -0.08 -0.16 0.04 0.07 0.15 -0.06 -0.03 -0.04 30 1 -0.07 0.01 -0.08 0.06 -0.11 -0.19 -0.03 0.02 0.01 31 1 0.10 0.05 0.07 -0.15 -0.09 -0.06 0.01 0.05 0.04 32 1 0.00 -0.04 0.00 0.06 0.07 0.11 0.13 -0.05 -0.03 33 8 0.04 0.01 0.04 -0.06 0.01 -0.03 0.00 -0.02 0.01 34 8 0.02 -0.01 0.04 0.06 -0.04 0.00 0.06 0.07 -0.03 35 8 -0.02 0.00 0.04 -0.01 -0.01 -0.03 -0.01 -0.02 0.02 36 1 -0.02 0.01 0.01 0.04 0.04 0.09 0.19 0.21 0.28 37 8 0.01 -0.02 0.00 0.00 0.03 0.02 0.00 -0.02 0.00 38 1 0.09 0.01 0.04 0.00 0.21 0.04 0.00 -0.04 -0.01 39 6 -0.14 0.18 -0.12 0.12 -0.19 0.18 -0.02 0.03 -0.03 40 8 0.05 -0.02 0.03 -0.03 0.05 -0.02 0.00 -0.01 0.00 41 8 -0.20 -0.07 0.04 0.15 0.05 -0.06 -0.03 -0.01 0.01 42 6 0.17 0.01 -0.01 -0.11 0.00 0.00 0.02 0.00 0.00 43 1 0.19 0.02 -0.01 -0.14 -0.02 0.00 0.03 0.01 0.00 44 1 0.10 0.03 0.01 -0.04 -0.03 -0.02 0.01 0.01 0.01 45 1 0.15 0.02 0.01 -0.10 -0.02 -0.01 0.02 0.00 0.00 46 6 0.02 0.01 0.01 -0.01 0.00 0.00 -0.06 -0.04 0.02 47 6 0.00 0.00 0.02 0.00 0.02 0.00 0.00 0.05 -0.06 48 6 -0.02 0.01 -0.01 -0.03 0.01 0.00 -0.02 0.01 0.06 49 6 -0.02 0.03 -0.06 -0.02 0.00 0.02 -0.01 -0.11 0.26 50 6 0.01 0.03 -0.02 0.02 -0.02 0.01 0.06 -0.02 0.10 51 1 0.06 -0.01 0.04 -0.02 0.01 0.05 -0.14 0.04 0.18 52 1 -0.01 -0.01 0.00 -0.05 0.00 -0.01 -0.16 0.03 -0.02 53 1 -0.03 0.00 -0.08 -0.04 0.01 0.03 -0.01 -0.02 0.35 54 1 -0.02 0.02 0.01 0.00 -0.03 0.02 0.18 0.01 0.03 55 1 0.02 0.01 0.02 0.00 0.02 0.00 -0.06 0.06 -0.11 56 8 -0.01 -0.02 0.01 -0.01 0.01 -0.01 0.02 0.05 -0.05 57 8 0.03 0.00 0.01 0.02 0.00 0.01 -0.05 0.00 -0.01 58 1 0.02 0.00 0.02 0.00 -0.01 0.01 -0.11 -0.04 -0.03 59 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.03 0.01 0.00 60 1 -0.01 -0.03 0.01 0.00 -0.04 0.00 0.04 -0.02 -0.03 61 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.06 62 1 0.04 0.01 0.04 -0.02 -0.02 -0.02 -0.36 -0.05 -0.31 63 6 0.00 0.01 0.01 -0.05 -0.02 -0.04 -0.20 -0.09 -0.16 64 8 0.00 -0.01 0.01 0.01 0.01 0.00 0.07 0.03 -0.07 65 8 0.00 0.02 -0.01 0.02 -0.02 0.01 0.07 -0.08 0.05 66 6 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 0.12 0.01 67 1 0.00 -0.03 0.00 0.00 0.02 0.00 0.00 0.15 0.02 68 1 0.00 -0.01 0.00 0.00 0.02 0.00 0.01 0.06 0.02 69 1 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.10 0.02 73 74 75 A A A Frequencies -- 719.9162 741.9843 766.3967 Red. masses -- 1.8632 1.9895 5.7346 Frc consts -- 0.5689 0.6453 1.9845 IR Inten -- 23.5666 109.6086 0.8653 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 0.01 0.00 0.02 0.01 -0.03 0.03 2 6 -0.04 0.00 0.01 0.04 0.00 -0.01 0.05 -0.02 0.02 3 6 0.02 -0.01 -0.02 -0.01 0.00 0.01 0.00 0.01 0.01 4 6 0.02 0.00 -0.05 -0.02 0.00 0.03 -0.01 0.00 0.00 5 6 0.01 -0.02 -0.01 -0.01 0.01 0.01 -0.02 0.00 0.01 6 1 0.03 -0.01 -0.03 -0.03 0.01 0.02 -0.02 0.02 0.02 7 1 0.03 -0.02 -0.06 -0.02 0.02 0.04 0.01 0.00 0.00 8 1 0.04 -0.06 0.05 -0.03 0.05 -0.04 -0.04 0.08 -0.04 9 1 -0.05 0.01 0.03 0.05 0.00 -0.02 0.04 -0.02 0.03 10 8 -0.01 0.01 0.03 0.01 -0.01 -0.02 -0.01 0.00 -0.03 11 8 -0.02 0.02 0.06 0.01 -0.03 -0.06 0.03 0.03 -0.01 12 8 0.00 -0.01 0.01 0.00 0.01 -0.01 -0.01 0.01 -0.02 13 1 0.01 -0.01 0.01 0.00 0.01 -0.01 -0.01 0.03 -0.03 14 8 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 15 1 0.02 -0.02 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 16 6 0.02 0.00 0.00 -0.02 0.00 0.00 -0.04 0.04 -0.01 17 8 0.00 0.01 0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.01 18 8 0.01 0.01 -0.01 0.00 -0.01 0.01 0.02 0.00 0.00 19 6 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.02 21 1 -0.01 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 0.01 22 1 -0.02 -0.02 0.02 0.01 0.02 -0.01 0.01 0.01 0.00 23 6 -0.04 -0.05 0.00 0.03 0.07 -0.01 -0.03 -0.11 -0.01 24 6 -0.02 0.01 0.04 0.01 0.00 -0.04 0.08 -0.06 0.11 25 6 -0.01 -0.01 -0.04 0.04 0.03 0.02 0.03 0.07 0.07 26 6 0.02 0.00 -0.14 -0.03 0.00 0.16 -0.02 0.02 -0.02 27 6 -0.02 -0.08 -0.02 0.00 0.10 0.04 -0.10 -0.02 -0.07 28 1 -0.04 -0.11 -0.02 0.03 0.12 0.01 0.00 -0.20 -0.03 29 1 -0.01 -0.02 -0.03 0.02 0.03 0.02 -0.02 0.08 0.04 30 1 -0.03 0.01 -0.14 -0.01 -0.01 0.16 0.03 -0.04 -0.05 31 1 -0.03 -0.09 -0.01 0.02 0.11 0.03 -0.12 0.00 -0.02 32 1 -0.01 0.02 0.06 0.00 -0.03 -0.08 0.13 -0.10 0.13 33 8 0.03 0.02 0.02 -0.04 -0.02 -0.02 0.09 -0.06 -0.01 34 8 0.03 -0.02 0.02 0.01 0.00 0.01 0.04 0.08 -0.02 35 8 -0.02 -0.01 -0.01 0.03 -0.01 -0.04 0.02 0.00 -0.06 36 1 0.37 0.43 0.68 0.39 0.38 0.66 0.06 0.04 0.03 37 8 0.02 0.03 0.02 -0.04 -0.05 -0.02 0.00 0.01 0.01 38 1 0.06 0.18 0.05 -0.12 -0.21 -0.07 -0.01 0.04 0.01 39 6 -0.01 0.03 -0.02 0.01 -0.03 0.03 -0.04 0.05 -0.04 40 8 0.01 0.03 0.03 0.00 -0.03 -0.03 0.01 0.04 0.04 41 8 -0.01 -0.01 0.00 0.01 0.01 -0.01 -0.06 -0.01 0.02 42 6 0.02 0.00 0.00 -0.03 0.00 0.00 0.07 0.00 0.00 43 1 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 -0.01 -0.01 44 1 0.06 -0.01 -0.01 -0.07 0.01 0.01 0.11 -0.01 -0.02 45 1 0.02 -0.01 -0.01 -0.02 0.02 0.01 0.05 -0.01 -0.01 46 6 0.03 0.01 0.00 0.00 -0.01 -0.02 -0.04 -0.01 -0.17 47 6 -0.01 0.02 0.01 0.00 0.00 0.01 0.07 -0.19 -0.04 48 6 -0.05 0.02 -0.01 -0.03 0.01 0.00 -0.03 0.00 0.20 49 6 -0.03 0.03 -0.06 -0.01 0.02 -0.04 -0.02 -0.05 0.14 50 6 0.01 0.02 -0.02 -0.03 0.00 -0.03 -0.14 0.05 -0.12 51 1 0.05 -0.01 0.04 0.01 -0.01 -0.06 -0.06 0.00 -0.35 52 1 -0.06 0.00 -0.01 -0.04 0.00 0.00 -0.18 0.07 0.09 53 1 -0.02 0.00 -0.09 0.02 0.00 -0.06 0.21 -0.07 0.09 54 1 -0.02 0.01 0.01 -0.04 0.00 -0.01 -0.11 0.06 -0.20 55 1 0.02 0.02 0.00 0.02 0.01 -0.01 0.11 -0.18 -0.13 56 8 -0.01 -0.01 0.01 0.01 -0.01 0.01 0.16 -0.04 -0.02 57 8 0.04 0.00 0.02 0.01 0.00 0.01 -0.13 0.01 -0.02 58 1 0.01 -0.01 0.02 0.01 0.00 0.01 0.00 0.04 -0.04 59 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.04 0.09 -0.04 60 1 -0.01 -0.07 0.01 0.00 -0.04 0.00 0.04 0.14 -0.03 61 8 0.01 -0.04 -0.01 0.01 -0.03 -0.01 0.00 0.00 -0.01 62 1 -0.09 0.05 -0.03 -0.12 0.07 -0.04 -0.19 -0.03 -0.16 63 6 -0.01 0.00 0.00 0.03 0.01 0.02 0.04 0.08 0.05 64 8 0.00 0.00 0.01 -0.01 0.00 0.01 -0.04 -0.01 0.08 65 8 0.00 0.00 0.00 -0.01 0.01 0.00 -0.04 0.09 0.00 66 6 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.11 0.00 67 1 0.00 -0.01 -0.01 0.00 -0.03 -0.01 0.00 -0.16 -0.02 68 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 -0.04 -0.02 69 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.09 -0.03 76 77 78 A A A Frequencies -- 769.7879 784.4536 792.1646 Red. masses -- 6.0631 5.4315 6.4796 Frc consts -- 2.1168 1.9693 2.3957 IR Inten -- 5.2102 14.0961 21.6242 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.27 0.17 0.09 0.11 0.05 0.04 0.02 0.00 2 6 0.04 0.08 0.03 0.02 0.14 -0.19 -0.08 0.08 -0.08 3 6 0.01 0.00 0.01 -0.12 -0.15 -0.19 -0.05 -0.07 -0.09 4 6 -0.01 -0.03 -0.11 -0.04 0.00 0.09 0.01 0.00 0.00 5 6 0.03 -0.07 -0.01 -0.02 0.03 0.10 0.04 -0.01 0.02 6 1 -0.06 0.00 0.12 -0.14 -0.16 -0.15 -0.04 -0.08 -0.10 7 1 0.00 -0.01 -0.11 0.16 0.13 0.13 0.06 0.03 0.01 8 1 -0.19 0.54 -0.35 -0.12 0.13 -0.15 0.00 0.07 -0.07 9 1 0.04 0.08 0.05 0.12 0.18 -0.20 -0.03 0.11 -0.08 10 8 -0.04 0.02 -0.05 0.21 0.08 0.06 0.08 0.05 0.07 11 8 -0.01 0.00 0.00 0.01 0.01 -0.06 -0.04 -0.04 0.03 12 8 0.00 -0.01 0.00 0.02 -0.04 0.08 0.02 -0.03 0.04 13 1 0.01 -0.01 -0.01 0.21 -0.27 0.28 0.11 -0.14 0.14 14 8 -0.01 0.04 0.01 0.00 0.02 -0.01 -0.01 0.02 0.00 15 1 0.10 -0.08 0.05 -0.06 0.05 0.00 -0.01 0.01 0.01 16 6 -0.33 0.37 -0.11 -0.12 -0.02 0.03 -0.06 0.02 0.00 17 8 0.06 -0.05 0.00 0.00 -0.07 -0.07 0.01 -0.02 -0.01 18 8 0.15 -0.04 0.00 -0.08 -0.09 0.07 -0.02 -0.04 0.02 19 6 -0.02 -0.06 0.05 0.05 0.07 -0.09 0.01 0.02 -0.02 20 1 -0.03 -0.08 0.11 0.02 0.04 -0.01 0.00 0.01 -0.01 21 1 -0.02 -0.03 0.09 0.05 0.08 -0.05 0.01 0.02 -0.01 22 1 0.03 0.04 0.02 0.06 0.12 -0.10 0.01 0.03 -0.03 23 6 -0.01 -0.01 0.01 -0.06 -0.12 0.01 -0.01 0.14 0.01 24 6 -0.01 0.00 -0.01 -0.03 -0.01 0.04 0.07 0.06 -0.15 25 6 -0.01 -0.01 -0.01 -0.02 0.08 0.03 -0.05 -0.16 -0.14 26 6 0.00 0.00 -0.01 -0.01 0.01 0.04 0.00 0.00 -0.08 27 6 0.00 -0.02 0.00 -0.02 -0.10 0.03 0.09 0.00 0.09 28 1 -0.02 -0.03 0.00 -0.09 -0.23 -0.04 -0.10 0.26 0.01 29 1 -0.01 -0.01 -0.01 -0.05 0.08 0.02 -0.07 -0.17 -0.14 30 1 -0.01 0.01 0.00 -0.04 0.08 0.07 -0.10 0.08 -0.06 31 1 0.01 -0.03 -0.01 0.02 -0.10 -0.03 0.08 -0.03 0.08 32 1 -0.02 0.01 -0.01 -0.03 -0.03 0.03 0.07 0.13 -0.10 33 8 0.00 0.01 0.01 0.04 -0.04 -0.02 -0.12 0.15 0.06 34 8 -0.01 -0.01 0.00 -0.03 0.01 -0.01 0.08 -0.07 0.06 35 8 0.00 0.00 0.01 0.02 0.00 -0.03 -0.05 -0.01 0.11 36 1 -0.02 -0.01 -0.01 0.00 -0.04 0.07 -0.06 0.01 -0.10 37 8 0.01 0.01 0.00 0.00 0.02 0.01 0.02 -0.01 0.00 38 1 0.04 -0.02 0.01 -0.02 -0.03 -0.01 0.08 0.06 0.03 39 6 0.00 0.01 -0.01 -0.02 0.04 -0.05 0.06 -0.06 0.06 40 8 0.00 0.00 0.00 0.00 0.04 0.04 0.00 -0.04 -0.05 41 8 0.00 0.00 0.00 -0.03 -0.01 0.02 0.08 0.00 -0.03 42 6 0.00 0.00 0.00 0.05 0.01 0.00 -0.08 -0.01 0.00 43 1 -0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.02 0.01 0.01 44 1 0.00 0.00 0.00 0.09 -0.01 -0.01 -0.12 0.00 0.02 45 1 0.00 0.00 0.00 0.03 -0.02 -0.01 -0.06 0.01 0.01 46 6 0.00 0.00 0.03 -0.01 -0.01 0.04 0.11 0.08 -0.14 47 6 -0.01 0.03 0.01 -0.01 0.03 0.00 0.02 -0.11 0.02 48 6 0.01 0.00 -0.03 0.02 -0.01 -0.04 -0.11 0.02 0.17 49 6 0.00 0.01 -0.02 0.01 0.00 -0.02 -0.05 0.00 0.05 50 6 0.02 0.00 0.02 0.00 0.02 0.03 0.06 -0.07 -0.11 51 1 0.01 0.00 0.06 -0.01 -0.01 0.06 0.13 0.06 -0.13 52 1 0.03 -0.01 -0.02 0.05 -0.01 -0.03 -0.22 0.02 0.11 53 1 -0.03 0.01 -0.01 -0.02 0.00 -0.01 0.05 0.00 0.03 54 1 0.02 0.00 0.03 0.02 0.03 0.04 -0.05 -0.12 -0.15 55 1 -0.02 0.03 0.02 -0.02 0.02 0.01 0.07 -0.10 -0.04 56 8 -0.02 0.01 0.00 -0.02 0.00 0.01 0.06 -0.02 -0.06 57 8 0.02 0.00 0.00 0.01 0.00 0.00 -0.04 0.01 0.00 58 1 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.06 0.05 0.00 59 8 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.03 0.05 -0.03 60 1 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.01 61 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.03 0.02 62 1 0.03 0.00 0.02 0.00 0.01 0.00 -0.02 -0.01 -0.02 63 6 0.00 -0.01 -0.01 0.01 -0.01 0.00 -0.08 0.03 -0.04 64 8 0.01 0.00 -0.02 0.01 0.00 -0.02 -0.03 -0.01 0.10 65 8 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.05 0.02 66 6 0.00 0.02 0.00 0.00 0.02 0.00 0.00 -0.08 0.00 67 1 0.00 0.03 0.00 0.00 0.04 0.01 0.00 -0.18 -0.05 68 1 0.00 0.01 0.00 0.00 0.00 0.01 0.02 0.02 -0.03 69 1 0.00 0.01 0.01 0.00 0.02 0.01 0.02 -0.05 -0.04 79 80 81 A A A Frequencies -- 811.8560 831.7213 836.5746 Red. masses -- 5.3303 4.4473 5.0826 Frc consts -- 2.0700 1.8126 2.0958 IR Inten -- 11.6598 16.4445 1.7699 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 -0.01 -0.02 0.04 0.01 -0.01 2 6 0.03 -0.01 0.01 -0.06 0.02 -0.02 -0.13 -0.05 0.04 3 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.10 -0.07 -0.08 4 6 -0.01 0.00 0.01 0.01 0.00 -0.01 0.04 0.00 -0.05 5 6 -0.02 0.01 0.01 0.04 -0.01 -0.02 0.11 0.01 -0.01 6 1 -0.01 0.01 0.00 0.01 -0.01 -0.01 -0.07 -0.04 -0.19 7 1 0.01 0.01 0.01 -0.03 -0.02 -0.02 0.07 -0.02 -0.05 8 1 -0.02 0.00 0.00 0.04 0.02 -0.01 0.11 0.06 -0.01 9 1 0.02 -0.01 0.02 -0.04 0.02 -0.04 -0.06 0.02 0.13 10 8 0.01 0.00 -0.01 -0.01 0.01 0.03 0.03 0.09 0.10 11 8 0.02 0.02 -0.01 -0.02 -0.03 0.03 -0.03 -0.08 0.09 12 8 0.00 0.01 -0.01 0.01 -0.01 0.01 0.00 0.02 -0.01 13 1 -0.01 0.01 0.00 0.02 -0.03 0.02 0.11 -0.11 0.11 14 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 15 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 16 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 0.02 0.00 17 8 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 18 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.02 0.01 19 6 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 22 1 0.01 0.01 -0.01 -0.01 -0.02 0.01 0.00 0.01 -0.01 23 6 -0.04 -0.06 0.03 0.09 0.01 -0.07 0.06 0.15 -0.07 24 6 0.19 0.05 -0.16 -0.14 -0.01 0.14 0.04 -0.07 0.19 25 6 0.00 -0.05 -0.02 -0.02 0.10 0.06 0.05 -0.08 0.01 26 6 -0.02 0.01 -0.03 0.01 0.00 0.00 -0.02 0.02 -0.13 27 6 -0.07 -0.01 -0.03 0.09 -0.01 0.01 0.01 0.12 0.02 28 1 -0.03 -0.11 0.01 0.11 0.07 -0.03 0.08 0.27 -0.01 29 1 -0.07 -0.07 0.01 0.03 0.11 0.07 0.10 -0.07 -0.10 30 1 0.02 0.00 -0.04 -0.01 0.00 0.00 -0.02 -0.07 -0.17 31 1 -0.07 0.00 -0.02 0.11 0.02 0.04 -0.05 0.18 0.20 32 1 0.22 -0.02 -0.20 -0.09 -0.02 0.19 0.16 -0.01 0.34 33 8 0.02 0.02 0.05 -0.04 -0.07 -0.08 -0.04 0.02 -0.02 34 8 0.04 0.11 0.05 -0.03 -0.01 -0.01 0.09 0.03 -0.01 35 8 -0.05 -0.03 0.10 0.04 0.02 -0.09 0.03 0.02 -0.07 36 1 0.00 0.06 0.03 -0.03 -0.10 -0.05 0.07 0.09 -0.12 37 8 0.02 0.02 0.01 -0.02 -0.01 0.00 -0.02 -0.05 -0.01 38 1 0.03 0.04 0.01 0.00 0.00 0.00 0.05 0.12 0.04 39 6 0.00 0.02 -0.03 -0.02 -0.02 0.05 0.01 -0.03 0.07 40 8 0.00 0.01 0.02 0.00 0.01 0.00 0.00 -0.03 -0.04 41 8 0.00 -0.01 0.01 -0.03 0.02 0.00 0.00 0.01 -0.02 42 6 0.01 0.00 0.00 0.03 0.00 0.00 -0.03 -0.01 0.00 43 1 -0.02 -0.01 0.00 0.03 0.00 0.00 0.03 0.02 0.00 44 1 0.03 0.00 -0.01 0.01 0.01 -0.01 -0.08 0.01 0.02 45 1 0.00 -0.01 -0.01 0.02 0.01 0.00 -0.02 0.02 0.01 46 6 -0.16 -0.14 -0.07 0.10 -0.01 0.00 -0.18 -0.09 0.02 47 6 -0.07 0.23 -0.03 -0.07 0.23 -0.04 0.02 0.03 -0.04 48 6 -0.04 0.02 0.01 -0.10 0.03 0.19 0.07 -0.02 -0.06 49 6 0.05 -0.04 0.02 0.05 -0.05 0.00 0.02 -0.02 0.02 50 6 0.01 -0.21 -0.06 0.11 -0.06 -0.11 -0.12 0.08 0.03 51 1 -0.24 -0.10 -0.36 0.15 -0.05 0.09 -0.22 -0.07 -0.08 52 1 -0.03 -0.10 0.08 -0.10 -0.16 0.30 0.08 0.01 -0.07 53 1 0.04 0.05 0.09 0.22 -0.05 -0.03 0.04 -0.03 0.01 54 1 0.19 -0.15 -0.10 0.18 -0.04 -0.19 -0.12 0.08 0.05 55 1 -0.11 0.27 -0.18 -0.10 0.29 -0.33 0.00 0.03 -0.04 56 8 -0.02 0.02 -0.01 0.04 -0.02 -0.08 0.01 -0.01 0.05 57 8 0.05 -0.01 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 58 1 -0.18 -0.13 0.00 -0.25 -0.12 -0.01 -0.06 -0.04 -0.02 59 8 -0.03 -0.10 0.02 -0.02 -0.10 -0.01 -0.01 -0.01 0.01 60 1 -0.02 -0.14 -0.01 -0.03 -0.12 0.02 0.02 0.04 -0.03 61 8 0.02 0.08 0.05 0.00 0.06 0.03 -0.01 -0.02 -0.01 62 1 -0.06 0.08 0.00 0.09 0.01 0.06 -0.02 -0.03 -0.03 63 6 0.21 0.05 0.11 -0.03 0.02 -0.02 0.11 0.00 0.07 64 8 -0.03 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.06 65 8 -0.06 0.01 -0.01 0.00 0.03 0.02 -0.02 -0.01 -0.02 66 6 0.00 -0.02 -0.01 0.00 -0.03 0.00 0.00 0.03 -0.01 67 1 -0.01 0.01 0.01 0.00 -0.05 -0.01 0.00 0.09 0.03 68 1 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.01 -0.04 0.01 69 1 -0.01 -0.03 0.01 0.00 -0.03 0.00 -0.01 0.01 0.01 82 83 84 A A A Frequencies -- 846.5172 855.6860 864.3705 Red. masses -- 4.9930 1.6904 3.6665 Frc consts -- 2.1081 0.7292 1.6140 IR Inten -- 8.1792 9.4437 1.5493 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.04 -0.05 0.03 -0.07 0.02 0.04 -0.01 2 6 -0.11 0.06 -0.05 0.02 0.05 -0.02 -0.02 -0.15 0.15 3 6 -0.01 0.01 0.02 0.02 0.02 0.01 -0.11 -0.09 -0.06 4 6 0.02 0.00 -0.01 0.00 -0.02 0.00 0.02 0.00 -0.06 5 6 0.07 -0.03 -0.03 0.02 -0.15 0.08 0.10 -0.03 0.05 6 1 0.03 -0.03 0.01 0.00 0.00 0.07 -0.15 0.00 -0.17 7 1 -0.07 -0.02 -0.02 0.02 0.08 0.02 0.13 0.02 -0.04 8 1 0.03 0.11 -0.07 -0.32 0.76 -0.48 -0.05 0.42 -0.19 9 1 -0.08 0.04 -0.12 0.02 0.03 -0.05 0.00 -0.06 0.35 10 8 -0.03 0.01 0.05 -0.02 -0.02 -0.03 0.02 0.08 0.04 11 8 -0.02 -0.05 0.06 0.00 0.00 0.00 0.00 -0.01 0.02 12 8 0.01 -0.03 0.03 0.00 -0.01 0.01 -0.02 0.08 -0.07 13 1 0.02 -0.04 0.03 -0.01 0.01 -0.01 0.08 -0.05 0.06 14 8 -0.01 0.02 0.00 -0.01 0.05 0.00 0.00 0.01 0.00 15 1 0.01 0.00 0.00 0.05 -0.02 0.03 0.03 -0.04 0.03 16 6 0.01 0.00 -0.01 0.07 -0.06 0.00 0.00 -0.02 0.01 17 8 0.01 0.02 0.02 0.00 0.03 0.02 -0.01 -0.01 0.00 18 8 0.01 0.01 0.00 -0.01 0.02 0.00 -0.02 -0.02 0.00 19 6 -0.01 -0.01 0.02 -0.01 -0.01 0.01 0.01 0.01 -0.02 20 1 0.00 0.00 -0.01 0.01 0.02 -0.03 0.00 0.01 -0.01 21 1 -0.01 -0.02 0.00 -0.01 -0.02 -0.01 0.01 0.01 -0.01 22 1 -0.02 -0.04 0.02 -0.03 -0.06 0.03 0.01 0.01 -0.01 23 6 0.17 -0.04 -0.17 -0.02 0.01 0.00 0.03 -0.01 0.05 24 6 0.08 0.10 -0.09 0.00 -0.01 0.02 -0.04 0.03 -0.07 25 6 -0.06 0.20 0.08 -0.01 -0.01 -0.01 0.07 0.01 0.07 26 6 -0.02 0.00 -0.01 -0.01 0.01 0.00 0.03 -0.03 -0.02 27 6 0.14 -0.11 -0.03 0.01 -0.01 0.01 -0.09 0.10 -0.06 28 1 0.25 0.06 -0.10 -0.04 0.01 -0.01 0.12 -0.05 0.08 29 1 -0.11 0.18 0.23 -0.02 -0.01 -0.05 0.17 0.00 0.20 30 1 -0.01 0.02 0.00 -0.03 0.02 0.00 0.17 -0.17 -0.07 31 1 0.15 -0.08 0.00 0.00 -0.01 0.01 -0.10 0.15 0.00 32 1 0.14 -0.06 -0.16 0.02 0.01 0.05 -0.10 -0.04 -0.17 33 8 -0.08 -0.10 -0.06 -0.01 0.02 0.00 0.05 -0.07 -0.01 34 8 0.04 0.04 0.02 0.01 0.00 0.00 -0.07 0.03 -0.03 35 8 -0.02 -0.03 0.04 0.00 0.00 -0.01 -0.02 -0.01 0.01 36 1 -0.06 -0.11 0.17 0.01 0.00 -0.01 0.01 0.04 -0.02 37 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 38 1 0.02 0.03 0.02 0.01 -0.02 0.00 0.01 0.06 0.01 39 6 -0.06 -0.08 0.13 0.01 0.00 0.00 -0.01 0.04 -0.05 40 8 -0.02 0.06 0.01 0.00 0.00 0.00 0.00 -0.02 0.00 41 8 -0.08 0.05 0.00 0.01 0.00 0.00 -0.01 -0.01 0.01 42 6 0.08 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 43 1 0.04 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 44 1 0.09 0.00 -0.03 -0.01 0.00 0.00 -0.02 0.01 0.01 45 1 0.07 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 46 6 -0.04 0.00 -0.07 -0.02 -0.01 0.01 0.10 0.05 -0.03 47 6 0.02 -0.12 0.05 0.00 0.01 -0.01 -0.02 -0.03 0.04 48 6 0.01 0.00 -0.11 0.01 0.00 0.01 -0.03 0.01 -0.04 49 6 -0.04 0.02 0.02 0.01 0.00 0.00 -0.03 0.00 0.00 50 6 0.01 -0.11 0.03 -0.02 0.02 0.00 0.08 -0.10 -0.01 51 1 -0.09 0.03 -0.21 -0.02 -0.01 0.01 0.11 0.04 -0.04 52 1 -0.03 0.10 -0.19 0.01 -0.01 0.01 -0.05 0.03 -0.06 53 1 -0.21 0.07 0.10 0.03 -0.01 -0.01 -0.12 0.04 0.06 54 1 0.06 -0.08 0.04 -0.03 0.02 0.01 0.17 -0.07 -0.05 55 1 0.05 -0.16 0.23 0.00 0.01 -0.02 0.00 -0.05 0.11 56 8 -0.05 0.03 0.03 0.01 0.00 0.00 -0.04 0.02 -0.01 57 8 0.01 0.00 0.01 0.00 0.00 0.00 0.02 0.00 0.01 58 1 0.17 0.07 0.01 -0.02 -0.01 0.00 0.09 0.04 0.01 59 8 0.01 0.06 0.00 0.00 0.00 0.00 0.00 0.02 0.00 60 1 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 -0.05 0.02 61 8 0.01 0.01 0.01 0.00 -0.01 0.00 0.01 0.03 0.02 62 1 -0.08 0.01 -0.05 -0.01 0.00 0.00 0.04 -0.01 0.01 63 6 0.03 0.01 0.00 0.01 0.00 0.01 -0.04 0.00 -0.04 64 8 -0.02 0.00 0.02 0.00 0.00 -0.01 -0.01 0.00 0.04 65 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 66 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 67 1 0.00 -0.04 -0.01 0.00 0.01 0.00 0.00 -0.07 -0.02 68 1 0.00 0.01 -0.01 0.00 -0.01 0.00 0.01 0.03 -0.01 69 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 85 86 87 A A A Frequencies -- 873.0016 901.9268 923.7655 Red. masses -- 3.6799 3.6340 3.5843 Frc consts -- 1.6524 1.7417 1.8021 IR Inten -- 9.6571 48.6354 59.9712 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 2 6 0.03 0.06 -0.05 -0.02 0.05 -0.07 -0.01 0.03 -0.04 3 6 0.05 0.04 0.02 0.03 0.03 0.01 -0.02 0.01 0.01 4 6 -0.01 0.00 0.03 0.00 0.00 0.03 0.00 0.00 0.00 5 6 -0.06 0.00 -0.01 -0.02 -0.01 -0.02 0.04 0.01 -0.01 6 1 0.06 0.01 0.06 0.08 -0.01 0.02 -0.02 -0.01 0.04 7 1 -0.03 0.01 0.02 -0.05 0.00 0.02 -0.04 -0.02 -0.01 8 1 -0.03 -0.09 0.02 -0.01 -0.06 -0.02 0.05 0.00 0.03 9 1 0.02 0.02 -0.12 0.01 0.02 -0.16 0.01 0.01 -0.10 10 8 0.00 -0.04 -0.03 0.00 -0.01 0.01 -0.02 -0.01 0.02 11 8 0.00 0.01 -0.02 0.02 -0.01 0.03 0.02 -0.01 0.02 12 8 0.01 -0.03 0.02 0.01 -0.03 0.03 0.01 -0.02 0.01 13 1 -0.04 0.03 -0.03 -0.02 0.01 -0.01 0.02 -0.03 0.02 14 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 15 1 -0.01 0.01 -0.01 -0.01 0.02 -0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.01 0.00 18 8 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.01 0.00 19 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 -0.01 0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 22 1 0.00 0.00 0.00 -0.01 -0.02 0.01 0.00 -0.01 0.01 23 6 -0.05 -0.01 0.07 -0.05 -0.04 0.16 -0.03 0.04 0.05 24 6 -0.06 -0.03 0.18 0.02 0.09 -0.07 0.01 -0.01 -0.08 25 6 0.01 -0.08 -0.01 0.09 0.08 0.12 0.00 0.08 0.04 26 6 -0.01 0.02 -0.05 0.01 -0.01 -0.16 0.02 -0.01 -0.01 27 6 0.04 0.05 0.08 0.07 0.11 0.08 0.00 0.00 -0.03 28 1 -0.15 -0.05 0.01 -0.18 -0.08 0.08 -0.02 0.09 0.07 29 1 0.06 -0.06 -0.12 0.25 0.06 0.39 -0.02 0.07 0.12 30 1 -0.08 0.04 -0.04 0.09 -0.19 -0.22 0.06 -0.08 -0.04 31 1 0.09 0.16 0.13 0.17 0.39 0.27 -0.04 -0.07 -0.03 32 1 0.08 0.03 0.36 0.02 -0.02 -0.16 -0.06 -0.06 -0.18 33 8 -0.03 0.00 -0.05 -0.08 -0.08 -0.11 0.01 -0.02 0.00 34 8 0.01 0.08 -0.05 0.03 -0.03 0.01 0.00 -0.05 0.03 35 8 0.04 0.03 -0.08 -0.05 -0.02 0.03 -0.02 -0.02 0.03 36 1 0.09 0.09 -0.05 -0.03 0.01 -0.03 -0.05 -0.04 -0.01 37 8 -0.01 -0.03 0.00 -0.03 -0.05 -0.01 -0.01 -0.01 0.00 38 1 0.01 0.00 0.01 0.05 0.12 0.05 0.00 0.01 0.01 39 6 0.01 0.04 -0.05 0.01 0.10 -0.11 0.01 0.04 -0.03 40 8 0.00 -0.02 0.00 0.01 -0.04 0.00 0.01 -0.02 -0.01 41 8 0.02 -0.02 0.00 0.02 -0.03 0.02 0.02 -0.02 0.00 42 6 -0.02 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 0.00 43 1 -0.01 0.00 0.01 -0.01 0.01 0.01 -0.01 0.00 0.01 44 1 -0.03 0.01 0.01 -0.06 0.01 0.02 -0.05 0.01 0.00 45 1 -0.02 0.00 0.00 -0.03 0.01 0.02 -0.02 0.01 0.01 46 6 0.02 0.02 -0.09 -0.02 -0.02 0.02 0.01 0.14 0.03 47 6 0.00 -0.05 0.04 0.00 -0.01 0.01 0.06 0.05 -0.11 48 6 -0.03 0.02 -0.15 0.01 -0.01 0.06 0.00 0.03 -0.11 49 6 -0.04 -0.04 0.08 0.00 0.03 -0.05 0.03 -0.10 0.14 50 6 0.10 -0.17 -0.03 -0.04 0.01 0.04 -0.06 0.09 -0.16 51 1 0.01 0.02 -0.23 -0.05 0.00 0.03 0.17 0.01 0.14 52 1 -0.13 0.11 -0.25 0.07 -0.05 0.11 -0.19 0.12 -0.26 53 1 -0.26 0.06 0.21 0.05 0.00 -0.09 0.12 -0.09 0.13 54 1 0.28 -0.12 -0.16 -0.08 0.01 0.16 -0.23 -0.02 -0.53 55 1 0.01 -0.08 0.19 0.00 -0.01 -0.01 0.05 0.08 -0.21 56 8 -0.09 0.02 0.05 0.03 0.01 -0.04 -0.06 -0.12 0.18 57 8 0.04 0.00 0.02 -0.02 0.00 -0.01 0.03 0.01 0.01 58 1 0.13 0.04 0.02 0.00 0.01 0.00 -0.15 -0.11 -0.02 59 8 0.00 0.04 0.01 0.00 0.00 -0.01 -0.01 -0.02 0.01 60 1 0.00 -0.11 0.02 0.00 0.06 -0.01 -0.01 -0.10 0.01 61 8 0.01 0.07 0.03 -0.01 -0.03 -0.01 0.01 0.05 0.01 62 1 0.01 -0.07 -0.05 0.02 0.02 0.04 -0.11 -0.03 -0.12 63 6 0.03 0.02 -0.03 -0.01 0.00 0.01 0.02 -0.02 -0.01 64 8 -0.02 0.01 0.05 0.01 0.00 -0.02 -0.01 0.00 0.01 65 8 -0.01 -0.01 0.01 0.00 0.01 0.00 0.01 -0.03 -0.02 66 6 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.01 0.00 67 1 0.01 -0.10 -0.03 0.00 0.03 0.01 0.01 -0.02 -0.01 68 1 0.01 0.03 -0.02 -0.01 -0.01 0.01 0.01 0.03 -0.01 69 1 0.01 -0.02 -0.03 0.00 0.01 0.01 0.01 0.02 -0.02 88 89 90 A A A Frequencies -- 926.0772 934.6236 949.4921 Red. masses -- 3.1928 3.3979 4.2404 Frc consts -- 1.6133 1.7488 2.2524 IR Inten -- 55.0046 14.2297 57.5302 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.04 -0.01 -0.05 -0.04 0.02 0.00 -0.01 2 6 0.09 0.13 0.00 -0.06 0.04 -0.10 -0.02 -0.19 0.09 3 6 -0.19 -0.04 0.06 0.01 0.03 -0.02 0.01 -0.04 0.01 4 6 0.02 -0.02 -0.15 0.00 0.00 0.07 -0.02 0.01 0.02 5 6 0.20 0.10 0.06 0.03 -0.02 -0.06 0.04 -0.02 -0.02 6 1 -0.44 -0.03 0.41 0.11 -0.02 -0.06 0.04 0.02 -0.18 7 1 -0.05 -0.10 -0.18 -0.10 -0.01 0.05 -0.07 0.00 0.01 8 1 0.28 0.19 0.37 0.04 -0.07 -0.08 0.00 0.03 -0.13 9 1 0.07 0.05 -0.14 0.03 0.02 -0.24 -0.08 -0.12 0.29 10 8 -0.10 -0.10 -0.01 -0.03 0.03 0.06 -0.01 0.09 0.05 11 8 0.00 0.00 -0.01 0.05 -0.04 0.07 0.02 0.08 -0.09 12 8 0.02 -0.01 0.00 0.01 -0.05 0.04 -0.03 0.06 -0.05 13 1 0.12 -0.14 0.14 0.01 -0.03 0.01 0.00 0.05 -0.04 14 8 -0.01 -0.02 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 15 1 0.07 -0.12 0.04 -0.03 0.05 -0.02 0.00 -0.01 0.01 16 6 0.05 -0.02 0.04 -0.01 0.00 -0.03 -0.02 0.00 -0.01 17 8 -0.02 -0.02 -0.02 0.02 0.03 0.01 0.00 0.00 0.01 18 8 0.00 0.02 -0.02 0.01 0.01 0.01 0.00 -0.01 0.00 19 6 0.01 0.01 -0.01 -0.01 -0.02 0.02 0.00 0.00 0.00 20 1 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 21 1 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 -0.01 0.00 22 1 0.02 0.05 -0.03 -0.02 -0.05 0.03 0.00 -0.01 0.00 23 6 -0.04 0.00 0.05 -0.06 0.19 0.06 -0.08 -0.02 0.13 24 6 0.00 -0.01 0.02 -0.02 -0.09 0.00 -0.02 0.01 0.03 25 6 -0.03 0.02 -0.01 -0.04 0.08 0.02 -0.16 0.12 -0.06 26 6 0.01 0.00 0.01 0.05 -0.01 0.04 0.07 -0.03 0.06 27 6 0.04 -0.01 -0.02 -0.09 -0.03 -0.12 0.21 -0.11 0.01 28 1 -0.07 0.02 0.04 0.10 0.33 0.20 -0.21 0.06 0.09 29 1 -0.07 0.03 -0.05 -0.14 0.09 -0.08 -0.30 0.12 -0.17 30 1 -0.02 0.00 0.01 0.11 -0.10 0.00 -0.06 0.07 0.10 31 1 0.05 -0.04 -0.06 -0.31 -0.42 -0.21 0.35 -0.14 -0.27 32 1 0.03 0.00 0.05 0.00 -0.18 -0.06 0.08 0.02 0.13 33 8 -0.01 0.00 -0.02 0.11 -0.05 0.04 -0.07 0.01 -0.07 34 8 0.01 0.00 0.00 -0.02 0.04 -0.01 0.08 -0.02 0.04 35 8 0.01 0.00 -0.01 0.00 0.00 -0.01 0.02 0.01 -0.01 36 1 -0.01 -0.03 0.04 -0.04 -0.09 0.08 -0.09 -0.19 0.15 37 8 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.02 -0.02 -0.01 38 1 0.00 -0.06 -0.01 -0.04 0.00 -0.01 -0.04 -0.04 -0.02 39 6 0.01 0.03 -0.03 0.04 0.08 -0.04 0.02 0.06 -0.08 40 8 0.01 -0.01 0.00 0.04 -0.06 -0.03 0.02 -0.02 0.00 41 8 0.02 -0.01 0.00 0.04 -0.03 -0.01 0.04 -0.03 0.00 42 6 -0.02 0.00 0.00 -0.08 0.00 0.00 -0.04 0.00 0.01 43 1 -0.01 0.00 0.00 0.00 0.01 0.02 -0.04 0.00 0.01 44 1 -0.02 0.00 0.01 -0.12 0.01 0.03 -0.02 0.00 0.00 45 1 -0.02 0.00 0.00 -0.07 0.02 0.02 -0.03 0.00 0.00 46 6 -0.02 -0.03 -0.01 -0.01 -0.05 -0.02 -0.09 -0.02 0.01 47 6 0.00 -0.01 0.01 -0.02 -0.02 0.04 0.02 -0.03 -0.01 48 6 0.00 0.00 0.01 -0.01 -0.01 0.01 -0.03 0.00 0.01 49 6 0.00 0.01 -0.01 -0.01 0.02 -0.01 0.00 0.00 0.02 50 6 0.01 -0.01 0.02 0.05 -0.03 0.03 0.03 0.00 -0.03 51 1 -0.04 0.00 -0.03 -0.05 -0.02 -0.07 -0.11 0.00 0.05 52 1 0.01 -0.01 0.02 0.02 -0.02 0.04 -0.09 0.03 -0.03 53 1 -0.02 0.01 -0.01 -0.07 0.03 0.01 0.00 0.00 0.01 54 1 0.03 0.01 0.06 0.17 0.03 0.12 0.01 -0.01 -0.07 55 1 0.00 -0.01 0.03 -0.02 -0.03 0.09 0.03 -0.04 0.02 56 8 0.01 0.02 -0.02 0.01 0.04 -0.05 0.01 0.01 -0.01 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.02 0.02 0.00 0.06 0.04 0.01 0.02 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 60 1 0.00 0.01 0.00 0.00 0.01 0.00 0.01 -0.02 -0.01 61 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 62 1 0.00 0.01 0.00 0.00 0.01 0.01 -0.03 0.02 -0.01 63 6 0.00 0.00 0.01 0.01 0.01 0.00 0.04 0.00 0.05 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 65 8 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 0.00 -0.01 66 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 67 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.06 0.02 68 1 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.01 69 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.02 91 92 93 A A A Frequencies -- 953.1292 959.1454 999.0136 Red. masses -- 3.5252 5.0027 3.5395 Frc consts -- 1.8868 2.7116 2.0813 IR Inten -- 44.5164 74.9962 14.6547 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.09 -0.07 -0.07 -0.11 -0.08 2 6 0.01 0.03 -0.01 -0.03 -0.09 -0.15 0.08 0.15 0.11 3 6 0.00 0.01 0.00 -0.07 0.02 0.00 -0.08 -0.15 -0.09 4 6 0.01 0.00 0.00 -0.05 0.00 0.11 0.11 0.01 0.15 5 6 -0.02 0.00 0.01 0.22 0.00 -0.11 -0.04 0.01 -0.07 6 1 0.00 0.00 0.02 0.03 -0.02 -0.08 -0.10 -0.16 -0.01 7 1 0.03 0.00 0.00 -0.35 -0.08 0.05 0.43 0.11 0.21 8 1 -0.01 -0.01 0.02 0.21 0.01 -0.14 0.02 -0.16 0.06 9 1 0.01 0.02 -0.03 0.15 -0.10 -0.34 0.09 0.22 0.28 10 8 0.01 -0.02 -0.01 -0.15 0.11 0.18 -0.01 -0.07 -0.01 11 8 -0.01 -0.02 0.02 0.15 0.04 -0.06 -0.01 -0.02 -0.01 12 8 0.00 -0.01 0.01 0.01 -0.04 0.02 -0.03 0.08 -0.03 13 1 0.00 0.00 0.00 0.07 -0.08 0.03 0.16 -0.15 0.20 14 8 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 0.04 -0.01 15 1 0.00 0.00 0.00 -0.02 0.04 -0.02 -0.21 0.35 -0.16 16 6 0.00 0.00 0.00 -0.02 -0.02 -0.07 -0.01 -0.06 -0.12 17 8 0.00 0.00 0.00 0.03 0.06 0.02 0.06 0.11 -0.01 18 8 0.00 0.00 0.00 0.02 0.02 0.01 0.02 0.03 0.03 19 6 0.00 0.00 0.00 -0.03 -0.04 0.05 -0.05 -0.08 0.08 20 1 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00 -0.02 -0.03 21 1 0.00 0.00 0.00 -0.03 -0.06 0.01 -0.06 -0.09 0.03 22 1 0.00 0.01 0.00 -0.05 -0.10 0.06 -0.08 -0.17 0.10 23 6 0.02 0.00 -0.02 -0.05 -0.16 -0.01 0.00 -0.02 0.01 24 6 0.00 -0.01 0.00 0.04 0.01 0.00 0.00 0.01 0.00 25 6 0.02 -0.02 0.02 0.04 -0.12 -0.02 -0.01 0.00 -0.01 26 6 -0.01 0.00 -0.01 -0.05 0.05 0.07 0.00 -0.01 0.01 27 6 -0.04 0.02 0.00 -0.04 0.07 0.00 0.02 0.00 -0.01 28 1 0.04 -0.01 -0.02 -0.12 -0.28 -0.09 0.00 -0.01 0.01 29 1 0.05 -0.02 0.03 0.03 -0.11 -0.08 -0.01 0.00 -0.01 30 1 0.02 -0.02 -0.02 -0.03 0.04 0.07 -0.01 -0.01 0.01 31 1 -0.06 0.02 0.04 0.05 0.28 0.09 0.03 0.02 -0.03 32 1 -0.04 -0.01 -0.02 -0.03 0.11 0.03 0.01 0.03 0.02 33 8 0.01 0.00 0.01 -0.01 0.07 0.02 -0.01 0.00 -0.01 34 8 -0.04 0.00 0.01 -0.05 0.00 -0.02 0.01 0.00 0.00 35 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 36 1 0.03 0.05 0.00 0.08 0.12 -0.06 0.00 -0.01 0.01 37 8 0.00 0.00 0.00 0.02 0.00 0.00 0.01 0.01 0.00 38 1 0.01 0.01 0.00 -0.07 -0.08 -0.05 0.04 -0.06 0.01 39 6 0.00 -0.01 0.01 -0.02 -0.06 -0.01 0.00 0.00 -0.01 40 8 -0.01 0.00 0.00 -0.03 0.05 0.03 0.00 0.00 0.00 41 8 -0.01 0.01 0.00 -0.01 0.02 0.01 0.00 0.00 0.00 42 6 0.01 0.00 0.00 0.06 0.01 0.00 0.00 0.00 0.00 43 1 0.01 -0.01 0.00 -0.03 -0.02 -0.01 0.00 0.00 0.00 44 1 0.00 0.01 -0.01 0.12 -0.01 -0.02 0.01 0.00 0.00 45 1 0.01 0.00 -0.01 0.04 -0.03 -0.02 0.00 0.00 0.00 46 6 -0.11 0.02 0.19 0.03 0.03 0.03 0.00 0.00 0.00 47 6 0.03 -0.14 0.01 0.00 0.00 0.00 0.00 0.00 0.00 48 6 -0.13 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 -0.02 -0.04 0.00 0.00 -0.02 0.00 0.00 0.00 50 6 0.09 -0.07 -0.14 -0.02 -0.02 -0.01 0.00 0.00 0.00 51 1 -0.17 0.10 0.49 0.04 0.02 0.06 -0.01 0.00 0.00 52 1 -0.28 0.09 -0.07 0.01 0.00 0.02 0.00 0.00 0.00 53 1 0.04 -0.02 -0.05 0.01 0.00 -0.02 0.00 0.00 0.00 54 1 0.10 -0.11 -0.42 -0.04 -0.03 -0.04 -0.01 0.00 0.00 55 1 0.10 -0.17 0.13 0.00 0.00 -0.01 0.00 0.00 0.00 56 8 0.04 0.03 -0.07 0.00 -0.01 0.00 0.00 0.00 0.00 57 8 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.11 0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.03 0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.01 -0.13 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 61 8 0.01 0.05 0.02 0.00 0.01 0.01 0.00 0.00 0.00 62 1 0.04 0.06 0.04 0.02 0.00 0.01 0.00 0.00 0.00 63 6 0.02 -0.04 0.16 -0.02 -0.01 0.00 0.00 0.00 0.00 64 8 0.04 -0.06 -0.11 0.00 -0.01 0.00 0.00 0.00 0.00 65 8 0.01 0.00 -0.05 0.01 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.11 0.00 0.00 0.01 0.00 0.00 0.00 0.00 67 1 -0.01 0.26 0.08 0.00 0.01 0.00 0.00 0.00 0.00 68 1 -0.03 -0.04 0.04 0.00 0.00 0.00 0.00 0.00 0.00 69 1 -0.03 0.07 0.07 0.00 0.01 0.00 0.00 0.00 0.00 94 95 96 A A A Frequencies -- 1020.3315 1038.9397 1044.1075 Red. masses -- 4.2711 3.9075 4.6852 Frc consts -- 2.6198 2.4850 3.0093 IR Inten -- 142.8075 465.2572 50.1610 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.02 -0.01 0.08 0.03 -0.01 2 6 -0.01 0.00 0.00 -0.02 0.06 0.03 0.05 0.08 0.02 3 6 0.00 0.00 0.01 0.03 -0.01 -0.03 0.06 -0.02 -0.08 4 6 0.00 0.00 -0.01 0.02 -0.03 0.02 -0.02 -0.06 0.07 5 6 -0.01 0.00 0.00 -0.02 -0.02 -0.02 0.03 -0.03 -0.07 6 1 0.00 0.00 0.01 0.06 -0.01 -0.08 0.14 -0.04 -0.14 7 1 0.01 0.00 -0.01 0.11 0.00 0.03 0.05 -0.03 0.08 8 1 -0.01 0.01 0.02 -0.04 -0.11 -0.15 -0.02 -0.22 -0.39 9 1 -0.02 0.00 0.01 -0.05 0.06 0.07 0.04 0.06 0.00 10 8 0.01 0.00 -0.01 -0.03 -0.03 0.00 -0.13 -0.05 0.04 11 8 0.00 0.00 0.00 -0.03 -0.06 0.10 -0.03 -0.05 0.10 12 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.01 14 8 0.00 0.00 0.00 -0.01 0.02 -0.01 -0.01 0.04 -0.02 15 1 0.00 0.00 0.00 -0.02 0.04 -0.01 -0.01 0.04 -0.01 16 6 0.00 0.00 0.00 0.02 0.04 0.06 0.03 0.06 0.11 17 8 0.00 0.00 0.00 -0.03 -0.05 0.02 -0.06 -0.10 0.04 18 8 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.01 -0.04 19 6 0.00 0.00 0.00 0.03 0.04 -0.04 0.05 0.08 -0.07 20 1 0.00 0.00 0.00 0.01 0.02 0.01 0.02 0.04 0.01 21 1 0.00 0.00 0.00 0.03 0.05 -0.02 0.05 0.09 -0.04 22 1 0.00 0.00 0.00 0.02 0.07 -0.04 0.05 0.12 -0.08 23 6 0.01 0.02 0.03 -0.04 -0.07 0.03 0.08 -0.07 0.10 24 6 0.08 0.06 0.05 0.19 -0.18 0.01 -0.11 0.16 -0.02 25 6 -0.05 -0.03 -0.01 -0.05 0.06 0.04 -0.09 -0.10 -0.03 26 6 -0.01 0.01 0.01 0.07 0.01 0.02 -0.05 -0.06 0.08 27 6 0.00 -0.04 -0.03 0.08 0.09 -0.10 -0.05 0.05 -0.15 28 1 0.09 0.07 0.09 -0.19 0.05 -0.02 0.28 -0.04 0.20 29 1 -0.11 -0.02 -0.09 -0.37 0.07 -0.28 -0.03 -0.10 0.01 30 1 -0.04 0.06 0.02 0.27 -0.31 -0.10 0.06 -0.16 0.04 31 1 -0.03 -0.13 -0.08 0.16 0.26 -0.02 -0.06 0.08 -0.10 32 1 0.31 0.02 0.20 0.09 -0.07 0.00 -0.03 0.28 0.13 33 8 0.00 -0.05 -0.02 -0.05 0.13 0.00 -0.03 -0.03 -0.04 34 8 0.04 0.14 -0.04 -0.13 0.01 -0.02 0.09 -0.03 0.03 35 8 0.02 0.02 -0.02 0.01 0.01 -0.02 0.05 0.05 -0.04 36 1 0.03 0.02 0.04 0.01 -0.02 0.14 0.01 -0.04 -0.02 37 8 0.01 0.00 0.00 -0.03 -0.03 -0.01 0.06 0.07 0.00 38 1 0.00 0.00 0.00 0.00 -0.02 0.01 -0.08 -0.15 -0.09 39 6 0.01 0.05 0.00 -0.01 -0.05 -0.05 0.00 0.02 -0.04 40 8 0.03 -0.02 -0.01 -0.05 0.03 0.02 -0.01 0.00 0.01 41 8 0.00 -0.01 0.00 0.02 0.01 0.01 0.00 0.00 0.01 42 6 -0.03 0.00 0.00 0.05 0.00 0.00 0.01 0.00 0.00 43 1 0.01 0.00 0.01 -0.02 -0.02 -0.01 0.01 0.00 0.00 44 1 -0.05 0.00 0.01 0.10 -0.01 -0.02 0.00 0.00 0.00 45 1 -0.02 0.01 0.01 0.03 -0.03 -0.02 0.01 0.00 0.01 46 6 0.07 0.21 0.10 0.09 -0.04 0.04 -0.07 0.04 -0.04 47 6 -0.05 -0.02 -0.02 0.03 0.03 0.03 0.02 -0.02 -0.05 48 6 0.05 0.01 0.04 0.06 0.00 0.00 -0.04 0.01 0.02 49 6 -0.02 0.01 -0.11 -0.07 0.00 -0.01 0.06 0.03 0.01 50 6 -0.24 -0.23 0.07 -0.01 -0.01 -0.05 0.03 0.01 0.04 51 1 0.04 0.21 -0.01 0.09 -0.03 0.08 -0.09 0.04 -0.07 52 1 0.29 -0.05 0.19 0.09 -0.03 0.03 -0.11 0.04 -0.03 53 1 -0.12 0.09 -0.02 -0.12 0.00 0.00 0.13 0.02 -0.01 54 1 -0.36 -0.30 -0.14 -0.07 -0.04 -0.05 0.02 0.02 0.08 55 1 0.02 0.02 -0.21 -0.03 0.02 0.07 0.04 -0.01 -0.09 56 8 0.04 -0.10 -0.01 -0.01 0.02 -0.01 -0.01 -0.01 0.03 57 8 0.02 0.02 0.01 -0.03 -0.02 -0.02 0.01 0.01 0.01 58 1 -0.04 -0.03 0.00 0.02 0.04 0.00 -0.05 -0.04 -0.01 59 8 -0.01 -0.04 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 60 1 0.00 0.06 -0.01 0.00 0.11 0.01 0.00 -0.04 0.00 61 8 0.01 0.03 0.03 0.01 0.03 0.02 -0.02 -0.04 -0.02 62 1 -0.01 0.10 0.05 -0.10 -0.06 -0.11 0.06 0.06 0.09 63 6 -0.09 -0.04 -0.01 -0.03 0.00 -0.01 0.02 0.00 0.00 64 8 0.02 -0.05 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 65 8 0.03 -0.01 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 66 6 -0.01 0.06 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 67 1 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 68 1 0.01 0.03 0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 69 1 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 97 98 99 A A A Frequencies -- 1046.3122 1065.8185 1072.6694 Red. masses -- 4.4447 5.1265 4.5069 Frc consts -- 2.8669 3.4312 3.0553 IR Inten -- 147.0169 91.3544 177.2920 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.12 -0.05 -0.04 0.01 -0.01 -0.01 0.00 0.00 0.00 3 6 -0.08 0.10 0.07 0.00 0.00 0.00 0.00 -0.01 0.01 4 6 0.06 0.06 -0.09 -0.02 0.02 -0.01 0.01 -0.03 0.01 5 6 -0.09 0.01 0.07 0.01 0.00 0.01 0.00 0.00 0.00 6 1 -0.13 0.12 0.10 0.01 0.00 -0.01 -0.02 0.00 0.02 7 1 0.08 0.03 -0.09 -0.05 0.02 -0.01 0.00 -0.03 0.00 8 1 -0.04 0.22 0.41 0.01 0.02 0.01 0.01 0.01 0.02 9 1 -0.04 -0.06 -0.15 0.02 -0.02 -0.02 0.00 0.00 0.01 10 8 0.18 0.05 -0.06 0.00 0.01 0.00 0.00 0.00 0.00 11 8 0.01 -0.07 0.08 -0.01 0.01 -0.01 0.01 0.01 -0.02 12 8 0.04 -0.08 0.03 0.00 0.00 0.00 0.00 0.01 0.00 13 1 -0.07 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.01 -0.04 0.02 0.01 -0.02 0.00 -0.01 0.02 -0.01 15 1 0.00 -0.02 0.00 0.01 -0.03 0.01 0.00 0.01 0.00 16 6 -0.03 -0.05 -0.09 -0.01 -0.01 -0.01 0.00 0.00 0.00 17 8 0.06 0.09 -0.04 0.01 0.02 -0.01 0.00 0.00 0.00 18 8 0.00 0.00 0.04 0.00 0.00 0.01 0.00 0.00 0.00 19 6 -0.04 -0.07 0.06 -0.01 -0.02 0.01 0.00 0.00 0.00 20 1 -0.02 -0.04 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 21 1 -0.04 -0.06 0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 22 1 -0.04 -0.10 0.06 0.00 -0.01 0.01 -0.01 0.00 0.00 23 6 0.03 -0.08 0.09 0.07 -0.01 0.04 -0.05 0.04 -0.04 24 6 -0.03 0.05 -0.03 0.02 0.10 0.00 -0.01 -0.07 0.02 25 6 -0.12 -0.06 0.00 -0.03 -0.07 0.02 0.03 0.05 -0.01 26 6 0.02 -0.05 0.09 -0.06 0.00 0.00 0.07 0.01 -0.02 27 6 -0.02 0.09 -0.14 -0.04 -0.06 -0.02 0.01 0.03 0.06 28 1 0.13 -0.01 0.16 0.19 0.00 0.10 -0.14 0.01 -0.10 29 1 -0.22 -0.05 -0.13 0.06 -0.07 0.11 0.02 0.05 -0.08 30 1 0.25 -0.29 0.00 -0.11 0.12 0.05 0.07 -0.01 -0.03 31 1 0.04 0.19 -0.11 -0.07 -0.12 -0.04 -0.01 0.01 0.06 32 1 -0.01 0.19 0.09 0.07 0.15 0.09 0.01 -0.15 -0.03 33 8 -0.03 0.03 -0.02 -0.03 -0.04 -0.03 0.03 0.01 0.03 34 8 0.03 -0.02 0.02 0.01 -0.01 0.01 -0.04 0.05 -0.02 35 8 0.05 0.05 -0.05 0.03 0.02 -0.02 -0.03 -0.01 0.01 36 1 0.00 -0.07 0.06 0.06 0.07 0.02 -0.06 -0.08 0.01 37 8 0.02 0.03 -0.01 0.03 0.03 0.01 -0.03 -0.04 0.00 38 1 -0.04 -0.06 -0.04 0.00 -0.01 -0.01 0.03 0.06 0.03 39 6 -0.01 -0.03 -0.07 0.00 0.07 0.03 0.00 -0.05 -0.01 40 8 -0.05 0.02 0.02 0.08 -0.02 -0.02 -0.06 0.01 0.01 41 8 0.02 0.01 0.02 -0.03 -0.01 0.00 0.02 0.01 0.00 42 6 0.05 0.00 0.00 -0.07 0.00 0.01 0.05 0.00 -0.01 43 1 0.00 -0.01 -0.01 -0.01 0.02 0.01 0.02 -0.02 -0.01 44 1 0.08 -0.01 -0.02 -0.09 0.01 0.01 0.04 0.00 0.00 45 1 0.04 -0.02 -0.01 -0.03 0.03 0.01 0.02 -0.02 -0.01 46 6 -0.03 0.01 -0.02 0.10 -0.14 0.07 -0.04 0.12 -0.03 47 6 0.01 -0.01 -0.02 0.32 0.10 0.01 0.22 -0.06 -0.16 48 6 -0.01 0.00 0.01 0.11 -0.02 0.06 -0.02 0.08 0.14 49 6 0.03 0.02 0.01 -0.18 0.06 0.00 0.08 0.17 -0.04 50 6 0.02 0.01 0.02 -0.03 -0.04 -0.14 0.10 -0.11 0.08 51 1 -0.04 0.02 -0.04 0.09 -0.10 0.31 -0.17 0.22 -0.18 52 1 -0.05 0.02 -0.02 -0.04 -0.01 -0.03 -0.27 0.15 -0.03 53 1 0.05 0.01 0.00 -0.14 0.02 -0.05 0.19 0.19 -0.04 54 1 0.00 0.01 0.04 -0.07 -0.06 -0.09 0.15 -0.08 0.21 55 1 0.02 0.00 -0.04 0.13 0.03 0.28 0.15 -0.04 -0.23 56 8 -0.01 -0.01 0.02 -0.12 0.10 0.03 -0.14 0.01 0.10 57 8 0.01 0.01 0.00 -0.15 -0.07 -0.08 -0.02 0.01 -0.02 58 1 -0.03 -0.02 0.00 -0.14 0.01 -0.04 -0.22 -0.11 -0.03 59 8 0.00 0.00 0.00 0.00 -0.05 0.01 -0.02 -0.09 -0.02 60 1 0.00 -0.01 0.00 0.01 0.43 0.02 -0.02 0.20 0.00 61 8 -0.01 -0.02 -0.01 0.01 0.01 0.01 -0.05 -0.13 -0.05 62 1 0.02 0.02 0.03 -0.04 -0.06 -0.06 0.09 0.17 0.22 63 6 0.01 0.00 0.00 0.02 0.01 0.00 0.01 -0.01 0.01 64 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 65 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 -0.02 -0.02 66 6 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.02 0.00 67 1 0.00 0.00 0.00 0.00 0.02 0.01 0.00 -0.02 -0.01 68 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.02 0.03 0.00 69 1 0.00 0.00 0.00 -0.01 -0.03 0.00 0.01 0.03 -0.02 100 101 102 A A A Frequencies -- 1075.0278 1081.3184 1087.0330 Red. masses -- 4.6458 6.1448 3.2082 Frc consts -- 3.1634 4.2331 2.2336 IR Inten -- 51.1623 6.5938 97.0259 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.06 0.08 0.05 0.02 -0.01 0.00 -0.01 0.00 0.00 3 6 0.03 -0.03 -0.08 -0.01 0.02 -0.01 0.00 -0.01 0.01 4 6 -0.19 0.38 -0.08 0.00 0.02 -0.01 0.00 0.01 0.00 5 6 0.05 -0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 6 1 0.37 -0.17 -0.28 -0.01 0.02 0.00 0.01 -0.01 0.00 7 1 -0.27 0.44 -0.06 0.03 0.04 0.00 0.00 0.01 0.00 8 1 -0.03 -0.07 -0.26 -0.01 0.00 -0.01 0.00 0.00 0.01 9 1 0.07 0.11 0.09 0.00 -0.04 -0.03 -0.02 0.01 0.02 10 8 -0.05 -0.05 0.01 0.00 0.01 0.00 0.00 0.00 0.00 11 8 -0.03 -0.01 0.02 -0.02 0.00 0.02 0.00 0.00 0.00 12 8 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.01 0.00 13 1 0.11 -0.10 0.07 -0.01 0.01 -0.01 0.01 0.00 0.01 14 8 0.07 -0.25 0.08 0.01 -0.02 0.01 0.00 0.00 0.00 15 1 0.03 -0.21 0.05 0.00 -0.01 0.00 0.00 0.00 0.00 16 6 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 17 8 0.03 0.04 -0.04 0.01 0.02 -0.02 0.00 0.00 0.00 18 8 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 19 6 -0.02 -0.04 0.03 -0.01 -0.02 0.01 0.00 0.00 0.00 20 1 -0.01 -0.03 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 21 1 -0.02 -0.01 0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 22 1 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 23 6 0.01 0.01 0.01 0.04 -0.12 -0.07 0.01 0.01 0.03 24 6 0.01 -0.02 0.00 0.14 -0.06 0.00 0.06 0.00 0.02 25 6 0.00 0.01 0.00 -0.06 -0.03 0.06 0.03 -0.01 0.01 26 6 0.00 -0.02 -0.01 -0.03 -0.03 0.00 -0.01 0.06 0.00 27 6 0.00 0.01 0.00 0.02 0.00 -0.03 0.01 -0.03 -0.03 28 1 -0.01 0.05 0.01 -0.03 -0.39 -0.21 0.05 0.11 0.09 29 1 0.00 0.02 -0.01 -0.17 -0.02 -0.07 -0.06 -0.01 -0.03 30 1 0.01 -0.05 -0.03 0.14 -0.17 -0.05 -0.06 0.14 0.03 31 1 0.00 0.01 0.01 0.11 0.21 0.05 -0.01 -0.09 -0.06 32 1 0.00 -0.02 0.00 0.04 0.06 0.01 0.09 0.02 0.05 33 8 0.00 0.01 0.00 -0.04 0.06 0.00 -0.01 0.00 -0.02 34 8 0.00 0.00 0.00 -0.13 -0.02 -0.01 -0.02 0.03 -0.01 35 8 0.00 0.00 0.00 0.03 0.03 -0.03 0.00 -0.01 0.01 36 1 -0.01 -0.01 0.01 0.01 -0.02 0.03 0.01 0.04 -0.06 37 8 0.00 0.01 0.00 0.02 0.03 0.00 -0.02 -0.03 0.00 38 1 0.01 -0.03 0.00 0.01 0.00 -0.01 0.01 0.01 0.02 39 6 0.00 -0.01 -0.01 0.00 0.16 0.18 0.00 -0.01 -0.03 40 8 -0.03 0.00 0.01 0.34 -0.03 -0.06 -0.03 0.00 0.01 41 8 0.01 0.00 0.00 -0.12 -0.05 -0.04 0.02 0.00 0.01 42 6 0.03 0.00 -0.01 -0.29 0.02 0.05 0.02 0.00 0.00 43 1 0.02 0.00 -0.01 -0.15 0.05 0.06 0.02 0.00 -0.01 44 1 0.01 0.00 0.00 -0.17 -0.01 0.05 0.01 0.00 -0.01 45 1 0.01 -0.01 0.00 -0.17 0.06 0.02 0.02 0.00 0.00 46 6 -0.01 0.02 -0.01 -0.01 0.03 -0.02 0.06 -0.07 0.09 47 6 -0.01 -0.01 -0.01 -0.04 -0.05 -0.06 0.05 0.01 -0.05 48 6 0.00 0.01 0.01 -0.06 0.02 0.01 -0.17 -0.10 -0.02 49 6 0.01 0.01 0.00 0.11 0.03 -0.01 0.12 -0.09 -0.08 50 6 0.01 -0.01 0.01 0.06 0.02 0.05 -0.10 -0.03 0.06 51 1 -0.01 0.02 -0.03 -0.03 0.05 -0.10 0.02 -0.03 0.08 52 1 0.00 0.01 0.01 -0.16 0.05 -0.05 -0.34 -0.01 -0.15 53 1 0.00 0.01 0.00 0.22 0.01 -0.04 0.55 -0.12 -0.19 54 1 0.01 -0.01 0.02 0.04 0.02 0.13 -0.14 -0.04 0.11 55 1 0.00 0.00 -0.04 -0.03 -0.03 -0.10 0.07 -0.05 0.23 56 8 0.00 -0.01 0.00 -0.02 0.00 0.02 -0.05 0.06 0.01 57 8 0.01 0.00 0.00 0.05 0.03 0.02 0.01 0.00 0.00 58 1 0.00 0.00 0.00 -0.02 -0.04 0.01 -0.16 -0.10 -0.02 59 8 0.00 -0.01 0.00 0.00 0.01 -0.01 0.04 0.12 0.01 60 1 0.00 0.00 0.00 -0.01 -0.11 0.00 0.01 -0.24 0.04 61 8 0.00 -0.01 0.00 -0.02 -0.04 -0.02 0.01 0.03 0.01 62 1 0.00 0.01 0.01 0.02 0.05 0.06 0.07 0.13 0.11 63 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 -0.09 64 8 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.13 0.02 65 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.03 66 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.11 -0.02 67 1 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.04 -0.01 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.02 69 1 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 -0.08 -0.02 103 104 105 A A A Frequencies -- 1096.0387 1096.8933 1100.7169 Red. masses -- 3.1086 2.7153 4.6779 Frc consts -- 2.2002 1.9249 3.3393 IR Inten -- 97.8176 116.0692 14.4194 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 0.00 -0.04 -0.05 0.00 0.00 0.00 2 6 -0.01 -0.02 0.01 -0.01 -0.04 0.02 0.00 -0.01 0.00 3 6 -0.05 0.03 0.01 -0.14 0.09 0.02 -0.01 0.01 0.00 4 6 0.04 0.04 -0.01 0.11 0.14 -0.02 0.01 0.00 0.00 5 6 -0.03 -0.02 -0.01 -0.06 -0.07 -0.06 0.00 0.00 0.00 6 1 -0.12 0.05 0.07 -0.30 0.11 0.22 -0.03 0.01 0.01 7 1 0.20 0.06 0.01 0.54 0.17 0.06 0.03 0.01 0.00 8 1 -0.04 -0.04 -0.06 -0.10 -0.15 -0.25 0.00 -0.01 -0.01 9 1 -0.03 -0.05 -0.03 0.03 -0.11 -0.16 0.00 -0.01 -0.01 10 8 0.00 0.01 0.00 -0.03 0.02 0.01 0.00 0.00 0.00 11 8 0.00 0.00 0.01 0.02 0.01 -0.03 0.00 0.00 0.00 12 8 0.01 -0.03 0.01 0.04 -0.07 0.02 0.00 0.00 0.00 13 1 0.00 -0.01 -0.01 0.03 -0.06 0.00 0.00 0.00 0.00 14 8 0.01 -0.02 0.01 0.03 -0.06 0.04 0.00 0.00 0.00 15 1 -0.06 0.10 -0.06 -0.19 0.31 -0.17 -0.01 0.02 -0.01 16 6 0.00 0.01 0.00 0.01 0.04 0.02 0.00 0.00 0.00 17 8 -0.01 -0.02 0.02 -0.05 -0.07 0.08 0.00 0.00 0.00 18 8 0.00 0.00 -0.01 0.02 0.01 -0.03 0.00 0.00 0.00 19 6 0.01 0.02 -0.01 0.04 0.07 -0.04 0.00 0.00 0.00 20 1 0.01 0.02 -0.01 0.03 0.07 -0.05 0.00 0.00 0.00 21 1 0.01 0.00 0.00 0.03 0.03 -0.04 0.00 0.00 0.00 22 1 -0.01 -0.01 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 23 6 0.10 -0.03 0.11 -0.04 0.00 -0.05 0.02 0.00 0.02 24 6 0.07 -0.03 0.05 -0.05 0.02 0.00 0.02 0.00 0.01 25 6 0.15 -0.01 0.00 0.00 0.02 -0.04 0.01 -0.01 0.01 26 6 -0.09 0.15 0.01 0.04 -0.02 0.01 -0.01 0.02 0.00 27 6 0.01 -0.11 -0.12 0.00 0.03 0.03 0.00 -0.02 -0.01 28 1 0.22 0.28 0.28 -0.09 -0.14 -0.11 0.04 0.04 0.04 29 1 0.10 -0.02 0.01 0.01 0.02 -0.04 0.03 -0.01 0.01 30 1 -0.33 0.45 0.12 0.03 -0.04 0.00 -0.04 0.08 0.02 31 1 -0.03 -0.20 -0.16 0.04 0.06 -0.01 -0.02 -0.05 -0.02 32 1 -0.06 0.10 0.04 -0.01 -0.05 -0.02 0.02 0.02 0.02 33 8 -0.07 0.04 -0.06 0.03 -0.02 0.02 -0.01 0.00 -0.01 34 8 -0.07 -0.03 -0.02 0.04 0.02 0.00 -0.02 0.00 0.00 35 8 -0.04 -0.04 0.04 -0.01 -0.01 0.01 0.00 0.00 0.00 36 1 0.07 0.16 -0.12 -0.03 -0.04 0.01 0.01 0.01 0.00 37 8 -0.02 -0.04 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 38 1 -0.01 -0.03 0.02 -0.01 0.01 0.00 0.01 0.01 0.01 39 6 -0.01 0.01 -0.06 0.00 0.00 0.03 0.00 0.00 -0.01 40 8 0.01 0.00 0.01 0.02 0.00 -0.01 -0.01 0.00 0.00 41 8 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 42 6 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 43 1 0.00 -0.01 0.00 -0.02 0.00 0.00 -0.02 0.01 -0.01 44 1 0.05 -0.01 -0.01 -0.02 0.00 0.00 -0.02 0.01 -0.02 45 1 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.04 0.00 -0.01 46 6 0.00 0.02 -0.05 0.00 0.00 0.01 -0.08 0.01 0.13 47 6 -0.03 -0.03 -0.02 0.03 0.02 0.01 -0.08 -0.10 0.01 48 6 0.02 0.05 0.02 0.00 -0.02 0.00 0.09 0.16 0.03 49 6 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.10 0.05 50 6 0.06 0.03 0.01 -0.03 -0.02 0.00 0.02 -0.02 -0.08 51 1 0.00 0.02 -0.11 0.00 0.00 0.03 -0.10 0.06 0.46 52 1 0.02 0.05 0.01 0.00 -0.02 0.00 0.10 0.14 0.03 53 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.25 0.12 0.11 54 1 0.07 0.05 0.09 -0.01 -0.02 -0.04 -0.07 -0.08 -0.26 55 1 -0.05 -0.01 -0.12 0.03 0.01 0.05 -0.15 -0.05 -0.20 56 8 -0.01 0.00 0.02 0.00 0.00 0.00 0.04 0.00 -0.04 57 8 0.02 0.01 0.01 -0.02 -0.01 -0.01 0.03 0.02 0.03 58 1 0.04 0.02 0.01 -0.02 -0.01 -0.01 0.31 0.17 0.04 59 8 -0.01 -0.03 -0.01 0.00 0.01 0.00 -0.04 -0.11 -0.02 60 1 -0.01 0.01 -0.01 0.00 0.01 0.00 -0.02 0.08 -0.04 61 8 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.03 -0.05 -0.02 62 1 0.00 -0.06 -0.02 0.01 0.02 0.01 -0.01 -0.03 0.01 63 6 -0.01 0.00 0.04 0.00 0.00 -0.01 0.08 -0.01 -0.09 64 8 0.00 -0.07 -0.01 0.00 0.01 0.00 -0.01 0.30 0.02 65 8 0.00 0.02 -0.01 0.00 0.00 0.00 -0.01 -0.08 0.03 66 6 0.00 0.05 0.01 0.00 -0.01 0.00 0.02 -0.24 -0.06 67 1 0.01 0.00 -0.01 0.00 0.00 0.00 -0.03 0.05 0.03 68 1 0.00 0.04 0.01 0.00 -0.01 0.00 -0.02 -0.19 -0.05 69 1 0.00 0.04 0.00 0.00 -0.01 0.00 0.03 -0.16 0.00 106 107 108 A A A Frequencies -- 1109.2544 1110.5275 1115.2895 Red. masses -- 4.6891 3.7089 3.7485 Frc consts -- 3.3994 2.6950 2.7472 IR Inten -- 49.3673 12.5111 26.0155 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.06 -0.03 0.03 0.02 0.01 0.09 0.06 0.02 2 6 -0.08 0.03 -0.03 0.03 -0.02 0.01 0.11 -0.06 0.04 3 6 0.01 -0.10 0.08 -0.01 0.04 -0.03 -0.05 0.12 -0.07 4 6 0.04 0.07 -0.01 -0.01 -0.02 0.00 -0.01 -0.04 0.01 5 6 -0.02 -0.03 -0.02 0.01 0.01 0.00 0.02 0.02 -0.01 6 1 0.12 -0.22 0.16 -0.08 0.09 -0.04 -0.30 0.27 -0.01 7 1 -0.16 0.05 -0.04 0.10 -0.01 0.02 0.38 0.00 0.07 8 1 0.00 0.09 0.15 -0.01 -0.04 -0.08 -0.02 -0.18 -0.31 9 1 -0.02 0.08 0.01 0.01 -0.04 -0.01 0.05 -0.14 -0.06 10 8 0.04 0.00 -0.01 -0.02 0.00 0.00 -0.08 0.00 0.02 11 8 0.08 0.02 -0.07 -0.03 0.00 0.01 -0.07 0.05 -0.03 12 8 -0.03 0.08 -0.04 0.01 -0.03 0.02 0.04 -0.09 0.04 13 1 0.13 -0.11 0.14 -0.05 0.04 -0.06 -0.12 0.10 -0.15 14 8 0.00 -0.03 0.02 0.00 0.01 -0.01 0.00 0.01 -0.01 15 1 -0.06 0.08 -0.04 0.01 -0.01 0.00 -0.01 0.04 -0.02 16 6 0.02 0.03 0.00 -0.01 -0.01 0.00 -0.02 -0.02 0.00 17 8 -0.06 -0.08 0.10 0.02 0.03 -0.03 0.05 0.06 -0.08 18 8 0.03 0.02 -0.04 -0.01 -0.01 0.01 -0.03 -0.02 0.03 19 6 0.05 0.09 -0.05 -0.02 -0.03 0.02 -0.04 -0.07 0.03 20 1 0.04 0.10 -0.08 -0.01 -0.03 0.03 -0.04 -0.08 0.07 21 1 0.03 0.00 -0.04 -0.01 0.00 0.01 -0.03 -0.01 0.04 22 1 -0.05 -0.06 0.02 0.02 0.02 -0.01 0.04 0.06 -0.03 23 6 0.00 0.05 0.01 0.00 0.01 0.00 0.05 0.07 0.01 24 6 0.09 0.06 -0.06 -0.01 -0.02 0.02 0.08 0.00 -0.03 25 6 -0.15 -0.13 0.16 0.04 0.04 -0.04 -0.11 -0.04 0.10 26 6 0.02 0.05 -0.04 -0.04 -0.05 0.00 0.00 -0.04 -0.07 27 6 -0.04 -0.05 0.09 0.01 0.00 -0.01 -0.02 -0.05 0.10 28 1 0.04 0.06 0.04 -0.03 0.04 0.01 -0.01 0.10 0.00 29 1 -0.21 -0.14 0.26 0.15 0.04 -0.04 -0.08 -0.05 0.17 30 1 0.24 0.11 -0.01 -0.12 -0.06 -0.01 0.10 -0.01 -0.05 31 1 -0.12 -0.19 0.07 0.03 0.05 0.00 -0.07 -0.14 0.07 32 1 0.12 0.11 0.02 0.07 -0.06 0.05 0.10 0.03 0.02 33 8 0.00 -0.06 0.01 0.00 0.01 0.00 -0.02 -0.02 -0.01 34 8 -0.07 -0.03 0.01 0.02 0.04 0.00 -0.05 -0.02 0.01 35 8 0.09 0.09 -0.10 -0.03 -0.02 0.02 0.05 0.05 -0.06 36 1 0.06 0.02 -0.01 -0.07 -0.09 -0.03 0.03 -0.01 0.06 37 8 -0.02 -0.04 0.00 0.03 0.04 0.00 0.01 0.01 0.00 38 1 0.13 0.18 0.09 -0.05 -0.06 -0.05 0.06 0.11 0.03 39 6 0.00 -0.01 -0.02 0.00 0.00 -0.01 0.01 -0.01 -0.01 40 8 -0.04 0.00 0.00 -0.01 0.00 0.00 -0.07 -0.01 0.00 41 8 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.01 0.00 42 6 0.03 -0.01 -0.01 0.01 0.00 0.00 0.05 -0.01 -0.02 43 1 0.05 0.00 -0.01 0.00 0.00 0.00 0.10 0.01 -0.01 44 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.05 0.01 0.02 45 1 0.01 0.00 0.01 0.01 0.00 0.00 0.02 0.01 0.02 46 6 0.05 -0.06 -0.01 0.11 -0.09 0.03 0.02 -0.03 -0.01 47 6 -0.09 -0.02 -0.02 -0.08 0.04 0.07 -0.07 -0.06 -0.11 48 6 0.02 -0.01 -0.01 0.01 -0.01 -0.08 0.02 -0.04 0.04 49 6 0.05 0.09 0.07 0.15 0.21 0.14 -0.04 -0.02 -0.01 50 6 0.01 0.02 -0.06 -0.10 -0.07 -0.11 0.02 0.02 -0.01 51 1 0.10 -0.09 0.02 0.18 -0.15 0.06 0.03 -0.03 0.00 52 1 -0.12 -0.01 -0.09 -0.37 -0.02 -0.27 0.07 -0.03 0.07 53 1 0.14 0.07 0.04 0.32 0.24 0.14 0.01 -0.05 -0.05 54 1 -0.07 0.00 0.02 -0.25 -0.13 -0.12 0.02 0.03 0.07 55 1 -0.14 -0.02 -0.01 -0.13 0.02 0.17 -0.11 -0.06 -0.08 56 8 0.00 0.03 0.00 0.02 0.02 -0.03 -0.03 0.04 0.03 57 8 0.05 0.03 0.02 0.01 -0.01 0.01 0.08 0.05 0.02 58 1 0.02 0.00 0.01 0.13 0.07 0.02 -0.15 -0.10 0.00 59 8 -0.01 0.00 0.00 -0.02 0.01 0.01 0.01 0.02 0.00 60 1 0.00 0.06 0.00 -0.02 -0.03 0.02 0.03 0.14 -0.01 61 8 -0.03 -0.06 -0.02 -0.06 -0.15 -0.04 0.01 0.02 0.01 62 1 0.01 -0.04 0.01 0.03 0.07 0.14 -0.03 -0.07 -0.07 63 6 -0.01 0.01 0.02 -0.03 0.01 0.01 0.00 0.00 0.00 64 8 0.00 -0.05 0.00 0.01 -0.07 0.00 0.00 -0.01 0.00 65 8 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.00 0.00 66 6 0.00 0.04 0.01 0.00 0.05 0.01 0.00 0.01 0.00 67 1 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 68 1 -0.01 0.02 0.01 -0.01 0.02 0.02 0.00 0.00 0.00 69 1 -0.01 0.01 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 109 110 111 A A A Frequencies -- 1118.0354 1119.7478 1126.0327 Red. masses -- 3.5624 4.2239 3.5596 Frc consts -- 2.6236 3.1204 2.6592 IR Inten -- 210.0561 58.9848 17.7658 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.01 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.04 0.01 0.02 0.02 -0.03 0.00 0.00 0.00 0.00 3 6 0.01 0.03 -0.04 -0.02 0.02 0.01 0.00 0.00 0.00 4 6 -0.03 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.02 0.02 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 6 1 -0.05 0.07 -0.04 -0.09 0.05 0.05 0.01 -0.01 0.00 7 1 0.07 0.00 0.03 0.11 0.01 0.01 -0.02 0.00 0.00 8 1 0.01 -0.05 -0.09 -0.01 -0.04 -0.07 0.00 0.01 0.02 9 1 0.05 0.00 -0.01 -0.01 -0.05 -0.02 0.00 0.00 0.00 10 8 -0.03 -0.02 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 11 8 -0.02 0.00 0.01 -0.01 0.03 -0.03 0.00 -0.01 0.00 12 8 0.01 -0.03 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 13 1 -0.04 0.03 -0.04 -0.01 0.01 -0.02 0.00 0.00 0.01 14 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.03 -0.05 0.02 -0.03 0.05 -0.02 0.00 0.00 0.00 16 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.02 0.03 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 18 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.03 -0.04 0.04 0.01 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.03 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 23 6 0.06 -0.04 0.00 0.00 0.06 0.02 -0.02 0.00 -0.01 24 6 0.00 0.10 0.00 0.07 -0.07 -0.03 -0.02 0.03 0.00 25 6 -0.03 -0.03 -0.03 -0.06 -0.04 0.12 -0.01 0.01 -0.03 26 6 0.24 0.15 -0.01 -0.14 -0.08 -0.04 0.01 -0.03 0.01 27 6 -0.07 0.03 0.03 0.02 -0.07 0.04 0.00 0.02 0.00 28 1 0.17 -0.24 -0.02 -0.08 0.21 0.03 -0.02 -0.05 -0.03 29 1 -0.37 -0.03 -0.15 0.10 -0.04 0.24 -0.02 0.01 -0.03 30 1 0.33 0.27 0.05 -0.07 -0.11 -0.05 0.00 -0.08 -0.01 31 1 -0.13 -0.15 -0.09 0.01 -0.03 0.10 0.01 0.04 0.00 32 1 -0.02 0.20 0.06 0.07 -0.08 -0.03 0.02 0.00 0.01 33 8 -0.01 -0.03 -0.01 -0.01 0.01 0.00 0.01 -0.02 0.01 34 8 0.00 -0.02 0.01 -0.06 0.00 -0.01 0.04 0.01 0.00 35 8 -0.01 0.01 0.00 0.05 0.04 -0.05 0.00 -0.01 0.01 36 1 -0.01 0.02 -0.06 0.02 -0.02 0.02 -0.02 -0.02 -0.02 37 8 -0.13 -0.16 0.00 0.07 0.08 0.00 0.01 0.01 0.00 38 1 0.14 0.23 0.16 -0.01 -0.03 -0.05 -0.02 -0.03 -0.02 39 6 0.00 0.01 0.03 0.00 -0.01 -0.03 0.00 0.00 0.01 40 8 0.00 0.00 -0.01 -0.03 0.00 0.01 -0.01 0.00 0.00 41 8 -0.02 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 42 6 0.00 -0.01 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 43 1 0.02 0.02 0.00 0.05 -0.01 0.00 0.01 0.00 0.00 44 1 -0.04 0.01 0.01 0.01 0.00 0.01 -0.01 0.00 0.01 45 1 0.01 0.02 0.01 -0.01 0.00 0.01 0.00 0.00 0.01 46 6 -0.01 0.03 -0.02 -0.05 0.10 -0.02 0.10 -0.15 0.00 47 6 0.05 0.06 0.11 0.14 0.10 0.18 0.01 -0.11 -0.05 48 6 -0.02 0.06 -0.05 -0.07 0.13 -0.07 0.01 0.25 0.03 49 6 0.05 0.00 0.01 0.11 -0.05 -0.03 0.06 -0.15 -0.04 50 6 0.00 0.02 0.01 0.03 0.03 0.08 -0.10 0.01 0.03 51 1 -0.01 0.01 -0.03 -0.09 0.13 -0.14 0.08 -0.12 0.03 52 1 -0.07 0.05 -0.07 -0.08 0.12 -0.08 0.01 0.39 -0.07 53 1 0.03 0.00 0.02 0.01 -0.04 0.00 0.17 -0.25 -0.16 54 1 -0.05 0.01 -0.02 -0.03 0.00 0.02 -0.07 0.04 0.13 55 1 0.07 0.07 0.04 0.21 0.13 0.04 -0.24 -0.08 -0.20 56 8 0.04 -0.04 -0.03 0.06 -0.08 -0.04 -0.07 0.12 0.02 57 8 -0.07 -0.05 -0.01 -0.14 -0.10 -0.03 0.02 0.01 0.04 58 1 0.21 0.13 0.01 0.36 0.24 0.02 0.47 0.26 0.06 59 8 -0.02 -0.02 0.00 -0.03 -0.04 -0.01 -0.04 -0.12 -0.04 60 1 -0.03 -0.19 0.01 -0.07 -0.42 0.03 -0.05 -0.23 -0.02 61 8 -0.01 -0.02 -0.01 -0.01 0.00 -0.01 0.00 0.06 0.01 62 1 0.01 0.02 0.03 -0.01 0.11 0.05 -0.01 0.04 -0.02 63 6 -0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.02 0.02 -0.01 64 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.07 0.00 65 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.04 0.01 66 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.05 0.01 67 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 -0.02 68 1 0.00 0.01 0.00 0.01 0.01 -0.01 0.00 0.04 0.02 69 1 0.00 0.02 0.00 0.01 0.02 -0.01 -0.01 0.00 -0.01 112 113 114 A A A Frequencies -- 1145.9503 1153.1114 1178.9045 Red. masses -- 2.8639 3.0267 1.3452 Frc consts -- 2.2159 2.3712 1.1016 IR Inten -- 22.3734 148.2550 8.1490 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.08 0.03 0.02 0.01 0.00 0.00 0.00 0.00 2 6 -0.06 -0.01 -0.06 0.04 -0.05 -0.10 0.00 0.00 0.00 3 6 0.04 -0.08 0.12 0.03 -0.08 0.10 0.00 0.00 0.00 4 6 0.08 0.02 -0.06 0.05 0.02 -0.01 0.00 0.00 0.00 5 6 -0.05 -0.04 -0.01 -0.02 -0.03 -0.01 0.00 0.00 0.00 6 1 0.01 -0.20 0.42 0.03 -0.22 0.40 0.01 0.00 0.00 7 1 0.16 0.08 -0.03 -0.05 0.03 -0.02 -0.01 0.00 0.00 8 1 -0.11 -0.24 -0.37 -0.04 -0.07 -0.12 0.00 0.01 0.01 9 1 -0.16 -0.11 -0.18 0.08 -0.12 -0.28 0.00 0.00 -0.01 10 8 -0.05 0.00 0.01 -0.01 0.03 0.02 0.00 0.00 0.00 11 8 0.02 -0.02 0.03 -0.02 0.04 -0.02 0.00 0.00 0.00 12 8 -0.03 0.08 -0.04 -0.03 0.08 -0.04 0.00 0.00 0.00 13 1 0.13 -0.10 0.11 0.14 -0.11 0.13 0.00 0.00 0.00 14 8 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 15 1 -0.05 0.08 -0.03 -0.07 0.10 -0.04 0.00 0.00 0.00 16 6 0.00 0.01 0.08 0.00 0.01 0.01 0.00 0.00 0.00 17 8 0.05 0.07 -0.10 0.01 0.01 -0.02 0.00 0.00 0.00 18 8 -0.04 -0.03 0.03 -0.01 -0.01 0.01 0.00 0.00 0.00 19 6 -0.04 -0.10 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 20 1 -0.10 -0.18 0.20 -0.02 -0.03 0.03 0.00 0.00 0.00 21 1 0.00 0.09 0.07 0.00 0.03 0.00 0.00 0.01 0.00 22 1 0.11 0.25 -0.11 0.02 0.04 -0.02 0.00 0.00 0.00 23 6 -0.10 0.00 -0.04 0.18 -0.01 0.07 -0.02 0.01 -0.01 24 6 -0.03 0.03 -0.02 0.03 -0.04 0.04 0.04 0.04 0.02 25 6 0.01 -0.05 0.04 0.00 0.08 -0.08 0.00 0.00 -0.03 26 6 -0.03 0.07 0.02 0.07 -0.12 -0.02 0.00 -0.01 0.00 27 6 0.07 0.02 -0.06 -0.15 -0.01 0.09 0.01 0.02 0.00 28 1 -0.09 0.00 -0.03 0.20 -0.02 0.07 -0.01 -0.02 -0.01 29 1 -0.03 -0.06 0.12 0.00 0.10 -0.30 0.03 0.00 -0.03 30 1 -0.04 0.09 0.03 0.13 -0.28 -0.08 -0.08 0.00 0.00 31 1 0.09 0.05 -0.06 -0.23 -0.05 0.19 0.01 -0.01 -0.03 32 1 -0.02 -0.03 -0.06 0.02 0.08 0.12 0.03 0.04 0.03 33 8 0.04 -0.04 0.03 -0.07 0.06 -0.06 0.01 -0.03 0.00 34 8 0.01 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.01 0.00 35 8 0.02 0.02 -0.01 -0.03 -0.03 0.03 0.00 -0.01 0.01 36 1 0.04 0.06 -0.06 -0.07 -0.10 0.09 -0.01 -0.01 0.01 37 8 -0.01 -0.03 0.00 0.01 0.04 0.00 0.00 0.01 0.00 38 1 -0.03 -0.05 -0.01 0.00 0.06 -0.01 -0.02 -0.02 -0.01 39 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.01 40 8 0.01 0.01 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.00 41 8 0.01 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 42 6 -0.01 0.01 0.01 0.01 -0.02 -0.02 0.00 0.00 -0.01 43 1 -0.07 -0.02 0.00 0.12 0.04 -0.01 0.07 -0.01 0.00 44 1 0.07 -0.01 -0.02 -0.11 0.01 0.03 -0.02 0.00 0.03 45 1 -0.01 -0.02 -0.02 0.03 0.04 0.03 -0.05 0.01 0.03 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 51 1 0.00 -0.01 0.02 -0.01 0.01 -0.01 0.02 -0.01 0.00 52 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 53 1 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.02 -0.02 -0.02 54 1 0.02 0.01 -0.01 -0.03 -0.01 0.01 0.01 0.01 0.02 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 60 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 61 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 62 1 0.02 0.00 0.02 -0.03 -0.01 -0.03 0.00 -0.02 -0.01 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.01 0.02 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 -0.06 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.21 -0.20 0.13 68 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.22 -0.50 -0.05 69 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.11 0.71 0.17 115 116 117 A A A Frequencies -- 1179.7593 1183.6071 1189.0946 Red. masses -- 2.9594 1.3525 1.4887 Frc consts -- 2.4268 1.1164 1.2402 IR Inten -- 118.3655 10.4010 76.3456 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.02 2 6 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.05 0.03 0.04 3 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.02 -0.02 4 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 5 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 6 1 0.03 -0.02 -0.02 0.01 0.00 0.00 0.01 0.06 -0.14 7 1 -0.04 0.00 -0.01 -0.01 0.00 0.00 -0.02 -0.08 -0.01 8 1 0.00 0.03 0.04 0.00 0.01 0.01 0.01 0.05 0.06 9 1 0.00 -0.01 -0.02 0.00 0.00 -0.01 -0.05 0.08 0.12 10 8 0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 11 8 -0.01 -0.02 0.02 0.00 0.00 0.00 0.06 0.00 -0.04 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.01 13 1 0.00 -0.01 0.01 0.00 0.00 0.00 -0.02 0.01 -0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.06 -0.04 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.05 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.04 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.08 -0.09 -0.04 20 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.40 -0.36 0.37 21 1 0.01 0.02 -0.02 0.00 0.00 -0.01 0.16 0.52 -0.25 22 1 -0.01 0.00 0.01 0.00 -0.01 0.00 -0.17 0.23 0.04 23 6 -0.08 0.03 -0.04 -0.02 0.01 -0.01 0.01 0.00 0.01 24 6 0.16 0.15 0.11 0.04 0.03 0.03 0.01 0.00 0.01 25 6 -0.01 0.01 -0.12 -0.01 0.00 -0.03 0.00 0.01 -0.01 26 6 0.01 -0.05 0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 27 6 0.04 0.08 -0.01 0.01 0.02 0.00 -0.02 0.00 0.03 28 1 -0.02 -0.06 -0.04 0.00 0.00 0.00 0.03 0.02 0.03 29 1 0.12 0.01 -0.14 0.04 0.00 -0.03 0.04 0.01 -0.03 30 1 -0.31 -0.01 0.01 -0.08 0.00 0.00 0.00 -0.02 0.00 31 1 0.02 -0.03 -0.11 0.00 -0.02 -0.03 -0.05 -0.03 0.04 32 1 0.16 0.18 0.14 0.04 0.04 0.04 0.01 0.02 0.02 33 8 0.02 -0.13 0.00 0.01 -0.03 0.00 -0.01 0.00 -0.01 34 8 -0.13 -0.04 0.00 -0.03 -0.01 0.00 -0.01 0.00 0.00 35 8 -0.02 -0.02 0.04 0.00 0.00 0.01 0.00 0.00 0.00 36 1 -0.04 -0.04 0.06 -0.01 -0.01 0.02 -0.01 -0.02 0.02 37 8 0.02 0.02 0.00 0.01 0.01 0.00 0.00 0.01 0.00 38 1 -0.08 -0.07 -0.06 -0.02 -0.02 -0.02 0.01 0.02 0.00 39 6 0.02 0.04 0.03 0.00 0.01 -0.01 0.00 -0.01 -0.01 40 8 -0.05 -0.02 0.03 -0.01 0.03 -0.04 0.01 0.00 0.00 41 8 0.02 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 42 6 0.02 0.00 -0.08 0.02 -0.08 0.10 0.00 0.01 0.01 43 1 0.40 -0.06 0.03 -0.44 0.24 -0.10 -0.06 -0.02 0.01 44 1 -0.08 -0.01 0.17 -0.34 0.10 -0.21 0.07 -0.01 -0.02 45 1 -0.31 0.03 0.15 0.70 0.07 -0.16 -0.01 -0.02 -0.02 46 6 -0.01 0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 47 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.05 0.05 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 51 1 0.01 0.01 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 52 1 -0.03 -0.01 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 53 1 0.04 -0.05 -0.05 0.00 -0.01 -0.01 0.00 0.00 0.00 54 1 0.02 0.04 0.06 0.01 0.01 -0.01 0.00 0.00 0.00 55 1 0.01 0.02 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 56 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.03 -0.07 -0.06 0.00 -0.01 -0.01 0.00 0.00 0.00 63 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 64 8 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.06 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 67 1 -0.11 0.15 -0.05 -0.01 0.02 0.00 0.00 0.00 0.00 68 1 -0.13 0.23 0.03 -0.01 0.01 0.00 0.00 0.00 0.00 69 1 -0.05 -0.36 -0.06 0.00 -0.01 0.00 0.00 0.00 0.00 118 119 120 A A A Frequencies -- 1193.0642 1196.6035 1205.5691 Red. masses -- 1.5797 1.5631 1.3905 Frc consts -- 1.3248 1.3187 1.1907 IR Inten -- 19.4757 103.1998 9.3014 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.02 -0.01 -0.02 0.00 0.00 0.00 2 6 -0.01 0.01 0.00 -0.07 0.04 0.04 0.00 0.00 0.00 3 6 0.01 0.00 0.00 -0.02 0.02 -0.01 0.00 0.00 0.00 4 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 6 1 -0.02 0.01 0.02 0.02 0.06 -0.15 0.00 0.00 0.00 7 1 0.04 0.01 0.01 -0.02 -0.09 -0.02 -0.01 -0.01 0.00 8 1 0.00 -0.03 -0.04 0.00 0.03 0.04 0.00 0.01 0.01 9 1 -0.02 0.00 0.01 -0.07 0.09 0.14 0.01 0.00 0.00 10 8 -0.01 -0.01 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 11 8 0.01 0.00 -0.01 0.08 0.00 -0.04 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.01 -0.02 0.01 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.02 0.01 -0.01 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 15 1 0.01 -0.02 0.01 -0.04 0.08 -0.04 0.00 0.01 0.00 16 6 0.00 0.00 0.00 0.03 0.02 0.07 0.00 0.00 0.00 17 8 0.01 -0.01 0.00 0.04 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 19 6 -0.02 0.01 0.00 -0.10 -0.01 -0.06 0.00 0.00 0.00 20 1 0.09 0.06 -0.06 0.23 -0.02 0.15 0.00 -0.01 0.01 21 1 -0.04 -0.12 0.09 -0.11 -0.28 0.47 0.00 0.00 0.01 22 1 0.07 -0.01 -0.04 0.41 0.39 -0.36 0.01 0.01 -0.01 23 6 0.00 0.02 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 24 6 0.04 0.04 0.03 0.00 -0.01 0.00 -0.01 -0.01 0.00 25 6 -0.02 0.01 -0.04 0.00 0.01 -0.01 0.00 0.00 0.01 26 6 0.03 -0.04 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 27 6 -0.02 0.02 0.04 -0.02 0.00 0.02 0.00 0.00 0.00 28 1 0.03 0.22 0.09 0.03 -0.05 0.00 0.00 0.00 0.00 29 1 0.05 0.01 -0.04 0.04 0.01 -0.03 -0.01 0.00 0.01 30 1 -0.03 -0.02 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 31 1 -0.07 -0.02 0.07 -0.04 -0.03 0.02 0.00 0.00 0.00 32 1 0.06 0.06 0.06 0.00 0.01 0.01 -0.01 -0.01 -0.01 33 8 0.00 -0.04 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 34 8 -0.03 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 35 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.03 -0.04 0.04 -0.01 -0.02 0.02 0.00 0.00 -0.01 37 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.02 -0.01 0.01 0.04 0.00 0.00 0.00 0.00 39 6 -0.04 -0.08 -0.07 0.01 0.01 0.01 0.00 0.00 0.00 40 8 0.06 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 8 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.02 0.11 0.07 0.00 -0.02 -0.01 0.00 0.00 0.00 43 1 -0.49 -0.17 0.04 0.08 0.03 -0.01 -0.01 0.00 0.00 44 1 0.65 -0.09 -0.17 -0.12 0.02 0.03 0.01 0.00 0.00 45 1 -0.10 -0.20 -0.17 0.02 0.04 0.03 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.01 -0.05 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 50 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 51 1 0.00 0.00 0.01 0.00 0.00 0.00 0.03 0.00 -0.09 52 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 53 1 0.01 -0.02 -0.02 0.00 0.00 0.00 0.04 -0.02 -0.01 54 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.07 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 56 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.03 0.07 64 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.05 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.01 -0.12 67 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.70 0.22 68 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.18 -0.51 0.07 69 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.09 -0.20 0.27 121 122 123 A A A Frequencies -- 1209.7736 1240.4721 1241.2103 Red. masses -- 2.1384 1.2834 1.3081 Frc consts -- 1.8439 1.1636 1.1874 IR Inten -- 90.7998 58.5421 27.3098 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.06 0.04 0.00 0.00 0.00 0.01 0.01 0.00 2 6 -0.16 0.07 0.04 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 4 6 -0.01 -0.02 -0.04 0.00 0.00 0.00 0.01 -0.01 0.00 5 6 0.02 0.04 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 6 1 -0.13 0.09 0.04 -0.02 0.01 0.00 0.08 -0.05 0.00 7 1 0.30 0.20 0.04 0.00 0.00 0.00 0.00 0.01 0.00 8 1 -0.03 -0.23 -0.31 0.00 0.00 0.00 -0.01 -0.01 -0.01 9 1 -0.34 0.07 0.20 -0.01 0.00 0.01 0.06 0.00 -0.07 10 8 -0.04 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.15 -0.02 -0.06 0.00 0.00 0.00 0.01 -0.01 0.02 12 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.06 0.07 -0.06 -0.01 0.01 -0.01 0.04 -0.04 0.04 14 8 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.13 -0.23 0.12 0.00 0.01 0.00 0.02 -0.04 0.02 16 6 -0.02 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 18 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.02 0.03 0.07 0.00 0.00 0.00 0.00 0.00 0.01 20 1 0.03 0.16 -0.25 0.00 0.00 0.01 -0.01 0.01 -0.02 21 1 -0.01 -0.06 -0.17 0.00 0.00 0.01 0.00 0.00 -0.02 22 1 -0.15 -0.30 0.18 0.00 0.01 -0.01 -0.02 -0.03 0.02 23 6 0.01 -0.02 0.02 0.00 0.01 0.00 0.01 -0.03 0.01 24 6 0.01 0.00 0.01 0.01 0.01 0.00 0.01 -0.05 -0.01 25 6 0.01 0.01 -0.02 0.01 0.00 0.00 -0.08 0.01 -0.02 26 6 -0.01 -0.02 0.02 0.00 0.01 0.00 0.01 -0.04 0.01 27 6 -0.03 -0.01 0.03 0.00 -0.02 0.00 -0.01 0.09 -0.01 28 1 0.05 -0.02 0.04 0.00 0.03 0.01 0.01 -0.12 -0.03 29 1 0.04 0.02 -0.09 -0.10 0.00 -0.06 0.54 0.01 0.28 30 1 0.02 -0.07 0.00 0.01 -0.08 -0.03 -0.09 0.42 0.18 31 1 -0.09 -0.02 0.12 0.00 0.03 0.06 0.00 -0.13 -0.29 32 1 0.00 0.02 0.02 -0.01 0.04 0.00 0.09 -0.11 0.01 33 8 -0.01 0.01 -0.01 0.00 -0.01 0.00 -0.01 0.04 -0.01 34 8 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 35 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.01 -0.01 36 1 -0.02 -0.02 0.02 0.01 0.02 -0.02 -0.07 -0.14 0.14 37 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 38 1 0.00 0.04 -0.01 -0.03 -0.05 -0.02 0.18 0.28 0.10 39 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 40 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.11 0.04 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 44 1 -0.13 0.02 0.04 0.00 0.00 0.00 0.01 0.00 0.00 45 1 0.02 0.05 0.03 0.00 0.00 0.00 -0.01 0.00 0.00 46 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.00 47 6 0.00 0.00 0.00 -0.03 -0.02 0.04 0.00 -0.01 0.00 48 6 0.00 0.00 0.00 -0.02 0.10 0.01 -0.01 0.01 0.00 49 6 0.00 0.00 0.00 0.05 -0.02 0.00 0.02 -0.01 0.00 50 6 0.00 0.00 0.00 -0.01 0.02 0.01 0.00 0.01 0.01 51 1 0.00 0.00 0.00 0.06 -0.06 0.02 0.01 -0.02 -0.03 52 1 0.00 0.00 0.00 0.11 0.20 0.02 0.09 0.02 0.05 53 1 0.00 0.00 0.00 -0.16 0.01 0.08 -0.09 0.03 0.06 54 1 0.00 0.00 0.00 -0.03 0.00 -0.10 -0.05 -0.02 -0.08 55 1 0.00 0.00 0.00 0.29 -0.13 0.55 0.05 -0.02 0.08 56 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 57 8 0.00 0.00 0.00 0.02 0.02 -0.03 0.00 0.00 0.00 58 1 0.00 0.00 0.00 -0.56 -0.34 -0.08 -0.09 -0.06 -0.01 59 8 0.00 0.00 0.00 0.00 -0.05 -0.01 0.00 0.00 0.00 60 1 0.00 0.00 0.00 -0.01 0.07 -0.01 -0.01 -0.04 0.00 61 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.01 0.05 0.03 -0.01 0.07 0.02 63 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 64 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.03 0.01 0.00 0.01 0.00 0.00 0.01 0.00 68 1 -0.01 -0.03 0.00 -0.01 -0.02 0.01 0.00 -0.02 0.00 69 1 0.00 -0.01 0.01 -0.01 -0.01 0.02 0.00 -0.01 0.00 124 125 126 A A A Frequencies -- 1246.9928 1256.2361 1268.5251 Red. masses -- 1.2398 1.2442 1.2872 Frc consts -- 1.1358 1.1569 1.2204 IR Inten -- 76.7714 20.4248 38.6504 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 2 6 0.01 -0.02 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 3 6 0.01 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.02 4 6 0.00 -0.02 0.03 0.00 0.00 0.00 -0.02 0.01 0.00 5 6 0.01 0.04 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 6 1 -0.04 -0.03 0.14 -0.02 0.01 0.00 -0.11 0.03 0.09 7 1 0.26 0.55 0.16 0.00 -0.01 0.00 -0.02 -0.07 -0.01 8 1 0.03 -0.04 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.04 9 1 0.03 -0.03 -0.05 -0.01 0.00 0.01 0.01 0.01 0.02 10 8 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.02 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.03 0.04 -0.03 14 8 -0.03 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 15 1 0.28 -0.52 0.28 -0.01 0.02 -0.01 -0.05 0.10 -0.05 16 6 0.00 -0.02 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.02 17 8 -0.01 0.01 0.06 0.00 0.00 0.00 0.00 0.00 0.01 18 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 20 1 -0.04 -0.13 0.20 0.00 0.00 0.00 -0.01 -0.02 0.04 21 1 0.02 0.04 0.13 0.00 0.00 0.00 0.00 0.00 0.02 22 1 0.07 0.18 -0.11 0.00 0.00 0.00 0.00 0.02 -0.01 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.04 24 6 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.02 0.01 25 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.02 26 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.05 0.03 27 6 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.03 -0.05 -0.04 28 1 -0.01 0.02 0.00 0.00 0.04 0.01 -0.08 0.48 0.13 29 1 0.01 0.00 0.00 -0.04 0.00 -0.07 0.09 0.01 -0.08 30 1 0.00 0.01 0.01 0.02 -0.05 -0.02 0.20 0.30 0.17 31 1 0.02 0.03 0.00 0.00 0.04 0.06 0.11 0.45 0.33 32 1 0.00 0.00 0.00 -0.01 0.05 0.01 0.03 -0.01 0.01 33 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.02 0.02 34 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.02 -0.04 -0.07 0.06 37 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 38 1 0.00 0.01 0.00 -0.03 -0.04 -0.01 0.17 0.25 0.10 39 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.05 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.04 0.03 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 -0.01 43 1 0.01 0.00 0.00 0.02 0.00 0.00 0.16 0.06 0.00 44 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.03 45 1 0.00 0.00 0.00 -0.02 0.00 0.01 0.05 0.07 0.03 46 6 0.00 0.00 0.00 0.01 -0.05 -0.02 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.05 -0.01 -0.04 0.00 0.00 0.00 48 6 0.00 0.00 0.00 -0.06 -0.03 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.03 0.02 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.05 -0.08 0.05 0.00 0.00 0.01 52 1 0.00 0.00 0.00 0.43 -0.10 0.30 -0.03 0.00 -0.02 53 1 0.00 0.00 0.00 -0.25 0.31 0.34 0.01 -0.03 -0.02 54 1 0.00 0.00 0.00 -0.08 -0.05 -0.36 0.01 0.01 0.01 55 1 0.00 0.00 0.00 0.02 0.01 -0.14 -0.01 0.00 0.00 56 8 0.00 0.00 0.00 -0.02 0.03 0.02 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.08 0.05 0.02 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.03 -0.01 0.00 0.00 0.00 60 1 0.00 0.00 0.00 -0.03 -0.34 0.01 0.00 0.02 0.00 61 8 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.12 0.19 0.20 -0.01 0.01 -0.01 63 6 0.00 0.00 0.00 0.01 0.01 -0.02 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 -0.01 -0.05 0.01 0.00 0.00 0.00 69 1 0.00 0.00 0.00 -0.01 -0.02 0.02 0.00 0.00 0.00 127 128 129 A A A Frequencies -- 1270.7289 1295.3966 1298.4263 Red. masses -- 1.4481 1.7048 1.9792 Frc consts -- 1.3777 1.6855 1.9659 IR Inten -- 74.6987 116.6341 82.9115 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.01 -0.03 0.00 0.02 -0.01 0.00 0.01 2 6 0.00 0.00 0.07 -0.02 -0.02 0.04 -0.02 -0.01 0.02 3 6 -0.07 0.11 0.01 0.07 0.06 -0.08 0.03 0.03 -0.04 4 6 0.02 -0.02 0.01 -0.11 0.01 0.01 -0.05 0.00 0.00 5 6 -0.04 -0.02 -0.02 0.04 0.03 0.03 0.02 0.01 0.02 6 1 0.54 -0.28 -0.12 0.00 -0.16 0.49 0.02 -0.09 0.24 7 1 0.11 -0.05 0.02 0.24 -0.42 -0.01 0.12 -0.22 -0.01 8 1 0.00 0.10 0.17 0.02 -0.03 -0.08 0.00 -0.03 -0.05 9 1 0.01 -0.11 -0.18 -0.22 -0.13 -0.02 -0.10 -0.06 -0.01 10 8 -0.02 0.00 -0.01 0.02 0.01 -0.02 0.01 0.00 -0.01 11 8 0.01 0.01 -0.03 0.00 -0.01 0.01 0.01 0.00 0.00 12 8 -0.01 -0.02 -0.02 -0.02 0.00 -0.01 -0.01 0.00 0.00 13 1 0.29 -0.37 0.30 0.18 -0.23 0.21 0.10 -0.12 0.11 14 8 -0.01 0.01 -0.02 0.02 0.00 -0.01 0.01 0.00 -0.01 15 1 0.11 -0.21 0.12 -0.06 0.11 -0.07 -0.04 0.06 -0.03 16 6 0.00 0.02 0.04 -0.01 -0.03 -0.07 -0.01 -0.02 -0.05 17 8 0.01 0.00 -0.04 -0.01 0.00 0.05 0.00 0.00 0.03 18 8 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.01 0.00 19 6 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 -0.02 20 1 0.03 0.06 -0.10 -0.03 -0.07 0.12 -0.02 -0.05 0.08 21 1 -0.01 -0.01 -0.06 0.01 0.00 0.08 0.01 0.00 0.05 22 1 -0.01 -0.06 0.04 0.01 0.05 -0.03 -0.01 0.02 -0.02 23 6 0.00 0.00 -0.01 0.00 -0.02 0.00 -0.02 0.05 0.02 24 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 25 6 0.01 0.00 0.00 -0.01 0.00 -0.01 0.03 0.01 0.02 26 6 0.00 -0.01 0.00 0.02 0.03 -0.01 -0.06 -0.04 0.03 27 6 -0.01 -0.03 0.00 0.02 0.04 0.02 0.00 -0.05 -0.05 28 1 -0.05 0.14 0.02 0.00 0.04 0.03 0.12 -0.34 -0.07 29 1 -0.09 0.00 -0.06 0.05 -0.01 0.11 -0.07 0.03 -0.26 30 1 0.05 0.03 0.02 -0.12 -0.16 -0.09 0.18 0.20 0.13 31 1 0.05 0.12 0.09 -0.05 -0.19 -0.13 0.10 0.23 0.12 32 1 -0.01 0.02 0.00 0.01 -0.01 0.00 -0.01 0.00 -0.01 33 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 34 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 36 1 0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 38 1 0.03 0.03 0.01 -0.10 -0.14 -0.06 0.18 0.27 0.10 39 6 0.00 -0.01 -0.01 -0.03 -0.05 -0.04 0.06 0.11 0.09 40 8 0.01 0.01 0.01 0.04 0.03 0.02 -0.09 -0.08 -0.05 41 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 -0.01 42 6 -0.01 -0.01 0.00 -0.03 -0.02 -0.01 0.07 0.04 0.02 43 1 0.04 0.01 0.00 0.14 0.05 0.00 -0.31 -0.11 0.00 44 1 -0.03 0.00 0.01 -0.05 -0.01 0.02 0.12 0.03 -0.05 45 1 0.01 0.02 0.01 0.05 0.06 0.02 -0.11 -0.14 -0.05 46 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 51 1 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 0.01 0.07 52 1 0.01 0.00 0.00 -0.02 0.00 -0.01 0.12 0.02 0.05 53 1 0.00 0.01 0.01 -0.01 0.01 0.01 0.04 -0.04 -0.05 54 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.10 55 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 -0.02 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 60 1 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 -0.13 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 62 1 0.01 0.00 0.01 0.00 0.01 0.01 -0.03 -0.09 -0.07 63 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.02 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 68 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 0.04 -0.01 69 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 -0.01 130 131 132 A A A Frequencies -- 1298.9532 1319.7147 1321.3790 Red. masses -- 1.2326 1.7877 1.2822 Frc consts -- 1.2254 1.8345 1.3190 IR Inten -- 141.1820 142.7244 16.9594 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.05 -0.08 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.07 -0.01 -0.08 0.00 0.00 0.00 4 6 0.01 0.00 0.00 -0.06 0.01 0.05 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 -0.02 -0.05 0.00 0.00 0.00 6 1 0.00 0.01 -0.03 -0.30 0.06 0.34 0.00 0.00 -0.01 7 1 -0.01 0.03 0.00 0.07 0.25 0.11 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.08 0.30 0.46 0.00 0.00 -0.01 9 1 0.02 0.01 0.00 -0.38 -0.18 0.00 0.01 0.01 0.00 10 8 0.00 0.00 0.00 0.00 0.03 0.01 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.02 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.01 0.02 0.06 0.14 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 -0.01 -0.08 0.00 0.00 0.00 18 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.01 -0.01 0.05 0.00 0.00 0.00 20 1 0.00 0.01 -0.01 0.05 0.11 -0.19 0.00 0.00 0.00 21 1 0.00 0.00 -0.01 -0.01 0.01 -0.13 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.02 -0.02 0.03 0.00 0.00 0.00 23 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 24 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 25 6 -0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 26 6 0.01 0.00 0.00 0.01 0.02 0.00 0.00 0.00 0.00 27 6 0.00 0.01 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 28 1 -0.01 0.06 0.02 0.08 -0.07 0.02 0.02 -0.02 0.00 29 1 -0.03 -0.01 0.10 0.17 0.01 -0.02 0.02 0.00 0.00 30 1 -0.04 -0.02 -0.01 0.07 0.02 0.00 0.02 -0.01 0.00 31 1 -0.01 -0.03 -0.02 -0.08 -0.01 0.16 0.01 0.00 -0.01 32 1 0.03 -0.05 0.00 0.04 -0.03 0.01 0.07 -0.05 0.02 33 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 34 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.02 0.03 -0.05 -0.04 -0.06 0.06 0.01 0.02 -0.01 37 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 38 1 -0.02 -0.03 -0.01 -0.02 -0.05 -0.01 0.00 0.00 0.00 39 6 -0.01 -0.02 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 40 8 0.02 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.05 0.03 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 44 1 -0.02 -0.01 0.01 0.01 0.00 0.00 0.01 0.00 0.00 45 1 0.03 0.03 0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 46 6 0.01 0.01 -0.02 0.00 0.00 0.00 -0.02 0.02 -0.12 47 6 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 48 6 -0.02 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 49 6 0.01 0.06 0.05 0.00 0.00 0.00 0.01 -0.07 -0.02 50 6 0.00 -0.04 -0.06 0.00 0.00 0.00 0.01 -0.02 0.01 51 1 -0.03 0.07 0.23 0.00 0.00 0.01 0.14 -0.05 0.74 52 1 0.43 0.07 0.19 0.00 0.00 0.00 -0.21 -0.12 -0.06 53 1 0.15 -0.11 -0.13 -0.01 -0.02 -0.02 -0.11 0.16 0.21 54 1 -0.09 -0.01 0.42 -0.02 -0.01 0.01 -0.24 -0.07 0.36 55 1 0.17 -0.01 0.02 0.00 0.00 0.00 0.02 0.02 -0.07 56 8 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 -0.08 -0.06 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 59 8 -0.02 0.02 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 60 1 -0.05 -0.47 0.01 0.00 -0.01 0.00 0.02 0.13 0.00 61 8 -0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 62 1 -0.12 -0.30 -0.24 -0.01 0.00 -0.01 0.07 0.15 0.13 63 6 0.01 -0.01 0.02 0.00 0.00 0.00 0.03 0.00 0.02 64 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 66 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 68 1 0.01 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 133 134 135 A A A Frequencies -- 1327.0398 1332.9331 1334.1817 Red. masses -- 1.3402 2.5835 1.7240 Frc consts -- 1.3905 2.7044 1.8081 IR Inten -- 16.0025 123.4019 349.5495 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 0.06 0.02 -0.01 -0.10 -0.04 0.01 2 6 0.02 0.01 0.00 0.01 0.02 0.01 -0.03 -0.04 -0.02 3 6 -0.02 0.00 0.02 -0.01 -0.01 0.00 0.02 0.03 -0.01 4 6 0.01 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.02 0.02 5 6 -0.01 0.00 0.01 -0.02 -0.01 0.00 0.03 0.01 0.00 6 1 0.09 -0.01 -0.13 0.03 0.00 -0.08 -0.06 -0.01 0.19 7 1 -0.02 -0.01 -0.02 -0.04 0.07 0.00 0.08 -0.13 0.00 8 1 -0.01 0.01 0.02 0.00 0.09 0.14 0.00 -0.15 -0.23 9 1 -0.10 -0.05 -0.02 -0.26 -0.15 -0.09 0.43 0.27 0.19 10 8 -0.01 0.00 0.00 -0.02 0.01 0.00 0.04 -0.01 -0.01 11 8 -0.01 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 -0.01 0.02 -0.02 0.03 -0.05 0.06 14 8 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 15 1 -0.01 0.02 -0.01 -0.03 0.06 -0.03 0.06 -0.12 0.06 16 6 -0.01 -0.02 -0.05 -0.01 -0.02 -0.05 0.02 0.04 0.09 17 8 0.00 0.00 0.03 0.00 0.00 0.03 0.00 -0.01 -0.06 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 19 6 0.00 0.00 -0.02 0.00 0.00 -0.02 -0.01 -0.01 0.03 20 1 -0.01 -0.03 0.06 -0.01 -0.03 0.06 0.03 0.06 -0.11 21 1 0.00 -0.01 0.05 0.00 -0.01 0.04 -0.01 0.01 -0.08 22 1 0.00 0.01 -0.01 0.00 0.02 -0.01 0.00 -0.03 0.03 23 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 24 6 0.00 0.01 -0.02 0.00 -0.01 0.01 0.00 0.01 -0.01 25 6 -0.04 -0.02 0.00 -0.02 0.00 -0.03 0.01 0.00 0.02 26 6 -0.01 0.12 0.00 0.05 -0.02 0.00 -0.05 0.03 0.00 27 6 0.01 -0.05 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 28 1 -0.02 0.01 -0.01 0.04 0.04 0.04 -0.28 0.11 -0.11 29 1 0.65 0.05 -0.24 -0.10 -0.04 0.27 0.14 0.04 -0.24 30 1 0.34 -0.19 -0.12 -0.17 0.03 0.02 0.18 -0.09 -0.04 31 1 -0.03 0.00 0.12 -0.06 0.07 0.16 0.10 -0.07 -0.27 32 1 0.06 0.06 0.07 0.04 -0.11 -0.04 -0.07 0.20 0.08 33 8 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 -0.02 0.02 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 -0.01 0.00 -0.01 0.01 0.01 0.00 0.00 -0.01 0.00 36 1 -0.15 -0.25 0.23 0.04 0.07 -0.06 -0.03 -0.06 0.05 37 8 -0.01 -0.01 0.02 0.00 0.01 0.00 0.00 -0.01 0.00 38 1 -0.14 -0.24 -0.06 -0.05 -0.07 -0.03 0.03 0.04 0.02 39 6 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 40 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 45 1 -0.01 -0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 46 6 0.00 0.00 -0.01 0.06 -0.01 -0.05 0.02 0.00 -0.02 47 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.01 -0.03 -0.04 0.00 -0.01 -0.01 0.01 50 6 0.00 0.00 0.00 -0.01 0.01 -0.03 -0.01 0.00 -0.01 51 1 0.01 0.00 0.00 0.11 -0.08 -0.31 0.05 -0.03 -0.09 52 1 0.01 -0.01 0.01 0.04 0.13 -0.05 0.02 0.05 -0.02 53 1 -0.03 -0.10 -0.07 0.09 0.20 0.21 0.03 0.05 0.06 54 1 -0.03 -0.01 0.03 -0.04 0.02 0.10 0.04 0.03 0.06 55 1 0.01 0.00 0.00 0.01 0.01 -0.01 0.02 0.01 -0.01 56 8 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 0.01 0.01 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 59 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 60 1 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 61 8 0.00 0.01 0.00 0.01 -0.01 -0.01 0.00 0.00 -0.01 62 1 -0.05 0.00 -0.04 0.11 0.20 0.19 0.03 0.08 0.06 63 6 -0.01 -0.01 0.01 -0.12 -0.10 0.22 -0.04 -0.04 0.09 64 8 0.00 0.01 -0.01 0.04 0.12 -0.10 0.02 0.05 -0.04 65 8 0.00 0.00 0.00 0.02 -0.02 -0.02 0.01 -0.01 -0.01 66 6 0.00 -0.01 0.00 -0.01 -0.09 0.03 0.00 -0.04 0.01 67 1 0.00 0.00 0.00 -0.08 0.03 0.02 -0.03 0.01 0.01 68 1 0.00 0.02 -0.01 0.06 0.35 -0.08 0.02 0.14 -0.03 69 1 0.01 0.01 -0.01 0.10 0.19 -0.11 0.04 0.08 -0.04 136 137 138 A A A Frequencies -- 1340.5789 1342.4448 1347.2058 Red. masses -- 1.6534 1.3167 1.4018 Frc consts -- 1.7507 1.3981 1.4990 IR Inten -- 48.5379 66.6540 37.6546 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.01 -0.05 -0.01 0.01 -0.01 0.00 0.00 2 6 -0.02 -0.01 -0.01 0.01 -0.02 -0.02 0.00 0.00 0.00 3 6 0.00 0.02 0.00 -0.02 0.02 0.01 0.00 0.01 0.00 4 6 0.00 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 5 6 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.02 0.08 0.03 -0.02 0.02 0.01 0.00 0.00 7 1 0.03 -0.08 -0.01 0.01 -0.08 -0.01 0.00 -0.02 0.00 8 1 -0.01 -0.09 -0.13 -0.01 -0.10 -0.15 0.00 -0.02 -0.03 9 1 0.12 0.13 0.15 0.18 0.14 0.14 0.02 0.03 0.03 10 8 0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 11 8 0.01 0.00 0.01 -0.02 0.01 -0.01 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.03 -0.04 0.04 0.02 -0.03 0.03 0.01 -0.01 0.01 14 8 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 15 1 0.03 -0.06 0.03 0.04 -0.07 0.03 0.01 -0.01 0.01 16 6 0.01 0.01 0.03 0.01 0.01 0.03 0.00 0.00 0.00 17 8 0.00 0.00 -0.02 0.00 0.00 -0.02 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 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 20 1 0.02 0.02 -0.04 0.01 0.02 -0.03 0.00 0.00 -0.01 21 1 0.00 0.01 -0.02 0.00 0.01 -0.02 0.00 0.00 0.00 22 1 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 23 6 0.05 0.00 0.00 -0.10 0.02 -0.01 -0.01 0.00 0.00 24 6 0.00 -0.01 0.02 0.00 0.00 0.01 0.01 0.00 0.00 25 6 -0.05 -0.01 -0.07 -0.01 -0.01 0.01 -0.02 0.00 -0.01 26 6 0.12 0.05 0.01 0.01 0.00 -0.01 0.01 0.01 0.00 27 6 -0.07 -0.07 -0.04 0.04 0.00 0.02 0.00 -0.02 -0.01 28 1 -0.17 0.12 -0.06 0.74 -0.22 0.31 0.07 -0.02 0.02 29 1 0.07 -0.07 0.50 0.04 0.00 -0.07 0.09 0.01 0.04 30 1 -0.25 -0.06 -0.04 -0.02 0.02 0.00 0.02 -0.02 -0.01 31 1 0.14 0.37 0.12 -0.04 0.05 0.22 0.01 0.06 0.06 32 1 0.13 -0.24 -0.05 0.07 -0.23 -0.12 0.08 -0.02 0.04 33 8 -0.01 0.01 0.00 0.01 0.03 -0.03 0.00 0.01 -0.01 34 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 35 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.01 0.03 -0.03 -0.03 -0.06 0.04 0.01 0.01 0.00 37 8 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.19 -0.31 -0.10 -0.03 -0.06 -0.02 -0.03 -0.05 -0.02 39 6 0.03 0.07 0.04 -0.01 -0.04 -0.01 0.00 0.01 0.01 40 8 -0.04 -0.04 -0.02 0.02 0.02 0.01 -0.01 -0.01 0.00 41 8 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 42 6 0.03 0.01 0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 43 1 -0.12 -0.04 0.00 0.06 0.02 0.00 -0.04 0.00 -0.01 44 1 0.00 0.02 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 45 1 -0.05 -0.06 -0.01 0.02 0.02 0.00 0.00 -0.01 0.00 46 6 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.03 0.07 47 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.01 49 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.06 -0.05 0.00 50 6 0.02 0.01 0.02 0.01 0.00 0.01 -0.03 0.00 -0.10 51 1 0.00 -0.01 0.00 0.02 -0.02 -0.06 -0.13 0.13 -0.08 52 1 -0.03 -0.05 0.02 -0.01 -0.02 0.01 0.15 0.38 -0.13 53 1 -0.03 -0.06 -0.07 -0.03 -0.03 -0.02 0.22 0.32 0.30 54 1 -0.12 -0.06 -0.09 -0.07 -0.03 -0.04 0.29 0.20 0.42 55 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.07 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 60 1 0.00 0.03 0.00 0.00 0.01 0.00 -0.01 -0.08 -0.01 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 62 1 -0.03 -0.06 -0.05 -0.01 0.00 -0.01 0.12 0.25 0.22 63 6 0.01 0.01 -0.02 -0.01 -0.01 0.02 0.02 0.02 -0.06 64 8 0.00 -0.01 0.01 0.00 0.01 -0.01 -0.01 -0.03 0.03 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 67 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 -0.02 -0.01 68 1 0.00 -0.02 0.01 0.00 0.03 -0.01 -0.01 -0.09 0.02 69 1 -0.01 -0.01 0.01 0.01 0.02 -0.01 -0.03 -0.05 0.02 139 140 141 A A A Frequencies -- 1362.8230 1363.0952 1363.9681 Red. masses -- 1.3335 1.2716 1.3287 Frc consts -- 1.4592 1.3920 1.4565 IR Inten -- 7.8213 6.0904 7.7429 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.03 -0.01 0.00 0.01 0.00 0.00 0.00 2 6 -0.02 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.07 0.07 0.00 0.02 -0.02 0.00 0.01 -0.01 4 6 -0.09 0.05 0.00 0.03 -0.01 0.00 0.01 -0.01 0.00 5 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.14 -0.08 -0.14 -0.04 0.02 0.04 -0.02 0.01 0.02 7 1 0.63 -0.38 0.05 -0.17 0.10 -0.01 -0.10 0.07 -0.01 8 1 0.04 0.15 0.20 -0.01 -0.04 -0.06 -0.01 -0.02 -0.03 9 1 0.18 0.03 -0.15 -0.05 -0.01 0.04 -0.02 -0.01 0.01 10 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.02 0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 13 1 -0.17 0.24 -0.19 0.05 -0.07 0.06 0.03 -0.04 0.03 14 8 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 15 1 0.04 -0.09 0.05 -0.01 0.02 -0.01 -0.01 0.02 -0.01 16 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 24 6 0.00 0.01 0.01 0.02 0.01 0.01 0.00 0.00 0.01 25 6 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 -0.01 26 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 27 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.05 0.01 0.03 0.01 0.03 0.02 -0.01 0.00 -0.01 29 1 0.00 -0.01 0.02 -0.01 -0.01 0.05 0.02 0.00 0.00 30 1 0.02 -0.03 -0.01 0.03 -0.01 -0.01 0.10 -0.02 -0.01 31 1 0.07 0.04 -0.08 -0.02 -0.03 0.01 -0.01 -0.04 -0.02 32 1 0.06 -0.10 -0.03 0.10 -0.15 -0.05 0.07 -0.09 -0.01 33 8 0.00 0.01 -0.01 -0.01 0.02 -0.01 0.00 0.00 0.00 34 8 0.00 -0.01 0.00 0.00 -0.04 0.01 -0.01 0.00 -0.01 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.02 0.03 -0.03 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.01 39 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 0.01 44 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 46 6 0.00 0.01 -0.02 0.02 0.02 -0.04 -0.04 0.01 -0.06 47 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.03 0.00 48 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 -0.04 0.02 49 6 -0.01 0.01 0.00 0.02 0.03 0.00 -0.08 0.03 -0.01 50 6 -0.03 -0.01 0.02 -0.11 -0.02 0.02 0.03 -0.01 0.09 51 1 0.05 -0.03 0.10 0.05 0.01 0.28 0.21 -0.18 0.22 52 1 0.02 0.03 -0.01 -0.04 -0.19 0.07 0.22 0.54 -0.18 53 1 0.07 -0.01 -0.03 -0.02 -0.05 -0.06 0.48 0.05 -0.10 54 1 0.21 0.07 -0.10 0.78 0.30 -0.16 -0.02 -0.10 -0.39 55 1 0.02 0.00 0.00 0.12 0.01 -0.05 -0.06 0.01 0.07 56 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 58 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.05 0.03 0.01 59 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 -0.02 60 1 0.00 -0.01 0.00 -0.01 -0.04 0.00 0.00 0.01 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 62 1 0.00 0.00 0.00 -0.02 0.02 0.00 0.01 -0.04 -0.01 63 6 0.00 0.00 0.01 0.00 -0.01 0.02 0.01 0.01 0.00 64 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.01 0.00 0.01 0.02 0.00 0.00 0.00 0.00 69 1 0.00 0.00 -0.01 0.01 0.01 -0.03 0.00 0.00 0.00 142 143 144 A A A Frequencies -- 1382.6292 1386.6486 1393.4062 Red. masses -- 1.3323 1.3751 1.5781 Frc consts -- 1.5006 1.5579 1.8053 IR Inten -- 49.5825 21.3899 47.2337 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.13 0.04 -0.02 2 6 0.04 -0.01 -0.06 0.01 0.00 0.00 -0.04 -0.05 -0.09 3 6 -0.04 0.01 0.03 -0.01 0.00 0.00 0.02 0.06 0.00 4 6 0.01 0.03 0.01 0.00 0.00 0.00 -0.03 -0.02 -0.01 5 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.02 6 1 0.11 -0.07 -0.03 0.01 0.00 -0.02 -0.01 -0.02 0.20 7 1 0.11 -0.21 -0.01 0.00 -0.02 0.00 0.05 0.19 0.04 8 1 -0.01 -0.06 -0.09 0.00 -0.02 -0.03 0.03 0.22 0.35 9 1 -0.22 0.05 0.28 -0.03 -0.01 0.01 0.35 0.43 0.56 10 8 0.01 0.01 0.01 0.00 0.00 0.00 -0.05 -0.04 0.02 11 8 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 12 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 13 1 -0.03 0.03 -0.02 0.00 0.00 0.00 0.09 -0.11 0.07 14 8 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 -0.01 0.02 15 1 0.05 -0.11 0.06 0.01 -0.02 0.01 -0.05 0.12 -0.06 16 6 0.00 0.01 0.01 0.00 0.00 0.00 -0.02 -0.02 -0.05 17 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 18 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 20 1 0.01 0.01 -0.01 0.00 0.00 0.00 -0.02 -0.03 0.05 21 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 0.02 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 23 6 0.00 -0.04 0.00 0.02 0.00 0.01 -0.01 -0.01 -0.01 24 6 0.01 -0.04 -0.02 -0.01 0.05 0.07 0.00 -0.01 0.00 25 6 -0.01 0.02 -0.02 -0.01 0.01 -0.10 0.00 0.00 -0.01 26 6 0.00 -0.01 0.02 -0.09 0.02 0.03 -0.01 0.00 0.01 27 6 0.07 0.04 -0.05 0.03 0.01 0.00 0.01 0.00 0.01 28 1 -0.13 0.04 -0.03 -0.10 -0.01 -0.04 0.03 0.04 0.03 29 1 0.00 -0.01 0.19 -0.04 -0.03 0.22 0.00 -0.01 0.07 30 1 0.02 0.07 0.05 0.63 -0.13 -0.01 0.02 -0.08 -0.02 31 1 -0.45 -0.27 0.50 -0.09 -0.18 -0.02 -0.02 -0.04 0.01 32 1 -0.16 0.30 0.11 0.21 -0.45 -0.15 -0.03 0.03 0.01 33 8 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 0.00 0.00 34 8 0.01 0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.01 -0.02 0.02 0.00 0.00 0.00 36 1 0.02 0.03 -0.03 0.13 0.21 -0.19 0.02 0.03 -0.02 37 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 38 1 0.03 0.02 0.01 0.07 0.08 0.04 0.01 0.07 0.00 39 6 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.01 0.00 40 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.03 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 44 1 -0.02 0.01 0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 45 1 -0.02 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 46 6 0.00 0.00 -0.01 0.00 -0.01 0.02 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 50 6 -0.01 -0.01 0.01 0.02 0.02 -0.01 0.00 0.00 0.00 51 1 -0.01 0.02 0.06 -0.04 0.02 -0.13 -0.01 0.01 0.00 52 1 0.00 0.00 0.00 -0.03 -0.14 0.06 0.00 -0.02 0.01 53 1 0.04 0.02 0.00 -0.01 0.04 0.05 0.01 0.01 0.00 54 1 0.03 0.00 -0.03 -0.12 -0.03 0.04 -0.01 0.00 -0.01 55 1 0.01 0.00 0.00 0.02 -0.01 0.01 0.01 0.00 0.01 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.01 -0.02 -0.01 0.03 -0.03 0.01 0.00 -0.01 0.00 63 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 145 146 147 A A A Frequencies -- 1401.8705 1406.3106 1407.1489 Red. masses -- 1.3040 1.5167 1.3711 Frc consts -- 1.5099 1.7673 1.5996 IR Inten -- 1.1489 46.6945 3.6923 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.02 -0.01 0.00 0.02 -0.02 0.00 0.04 3 6 0.01 -0.01 0.00 0.01 -0.01 0.00 0.02 -0.01 -0.01 4 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.02 0.02 -0.01 -0.04 0.03 -0.01 -0.05 0.05 -0.03 7 1 -0.01 0.03 0.00 0.00 0.04 0.00 -0.01 0.07 0.01 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 9 1 0.05 -0.03 -0.09 0.07 -0.04 -0.13 0.15 -0.05 -0.22 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 11 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 13 1 0.00 0.00 0.00 0.01 -0.02 0.01 0.02 -0.02 0.02 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 15 1 -0.01 0.02 -0.01 -0.01 0.02 -0.01 -0.02 0.05 -0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.02 0.02 -0.01 -0.01 -0.12 -0.06 -0.05 -0.05 -0.05 24 6 0.00 -0.04 -0.03 0.02 0.02 0.06 0.01 -0.06 -0.03 25 6 -0.01 0.03 -0.02 -0.01 -0.03 0.01 -0.01 0.04 -0.06 26 6 0.00 0.01 0.00 0.00 0.00 -0.01 -0.02 0.01 0.01 27 6 -0.01 -0.02 0.01 0.01 0.04 0.05 0.01 0.00 0.04 28 1 0.12 -0.06 0.04 0.09 0.46 0.22 0.28 0.21 0.21 29 1 0.06 0.02 0.11 -0.03 -0.03 -0.06 0.03 0.00 0.31 30 1 0.07 -0.03 -0.01 0.01 -0.05 -0.03 0.22 -0.11 -0.03 31 1 0.09 0.08 -0.04 -0.06 -0.16 -0.08 0.08 0.00 -0.08 32 1 0.05 0.25 0.24 -0.38 -0.11 -0.39 -0.07 0.39 0.27 33 8 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.01 34 8 0.00 0.00 0.00 0.02 0.01 -0.01 0.00 0.01 0.00 35 8 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 -0.01 0.01 36 1 0.06 0.10 -0.10 -0.07 -0.10 0.11 0.09 0.15 -0.14 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 39 6 0.00 -0.01 0.00 0.03 0.09 0.03 0.02 0.05 0.02 40 8 0.00 0.00 0.00 -0.03 -0.03 -0.01 -0.02 -0.01 -0.01 41 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 42 6 0.00 0.00 0.00 0.02 0.01 0.00 0.02 0.01 0.00 43 1 0.01 0.00 0.00 -0.10 -0.03 -0.01 -0.06 -0.03 0.00 44 1 -0.01 0.00 -0.01 -0.05 0.03 -0.01 -0.04 0.03 -0.01 45 1 0.00 -0.01 0.00 -0.07 -0.06 0.00 -0.04 -0.04 -0.01 46 6 0.05 -0.03 -0.03 0.04 -0.02 -0.03 -0.04 0.02 0.02 47 6 -0.03 0.00 -0.03 0.01 0.01 0.01 0.00 -0.01 0.01 48 6 0.03 0.07 -0.04 -0.01 0.00 0.00 -0.01 -0.01 0.01 49 6 -0.07 -0.01 0.02 0.00 0.00 0.00 0.02 0.01 -0.01 50 6 0.02 0.01 0.03 0.00 0.00 0.01 -0.01 -0.01 -0.01 51 1 -0.39 0.37 0.08 -0.30 0.29 0.11 0.30 -0.28 -0.07 52 1 -0.01 -0.35 0.17 0.03 0.07 -0.02 -0.02 0.04 -0.03 53 1 0.42 0.07 -0.01 0.03 0.03 0.02 -0.10 0.01 0.01 54 1 -0.04 -0.04 -0.18 -0.07 -0.03 -0.04 0.05 0.02 0.07 55 1 0.15 -0.05 0.21 -0.22 -0.02 0.07 0.14 0.03 -0.12 56 8 -0.01 -0.02 0.01 0.00 -0.03 0.00 0.00 0.03 0.00 57 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 58 1 0.06 0.03 0.01 -0.03 -0.02 0.00 0.01 0.01 0.00 59 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 61 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 62 1 0.05 0.07 0.08 0.00 -0.01 -0.01 -0.02 -0.08 -0.05 63 6 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 68 1 -0.01 0.01 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 69 1 0.00 0.00 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 148 149 150 A A A Frequencies -- 1412.8067 1422.4825 1427.1389 Red. masses -- 1.2816 1.3154 1.3869 Frc consts -- 1.5072 1.5682 1.6643 IR Inten -- 17.6127 7.3920 18.5144 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.02 0.00 -0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.02 -0.03 0.02 7 1 0.00 -0.01 0.00 0.00 0.02 0.00 -0.01 -0.04 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 9 1 -0.03 0.00 0.03 0.04 0.00 -0.04 -0.10 0.00 0.08 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.01 -0.03 0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.01 -0.04 -0.01 0.00 0.05 0.02 0.00 -0.07 -0.03 24 6 0.00 0.02 0.02 0.03 -0.01 0.04 -0.07 0.02 -0.07 25 6 0.00 -0.02 0.03 -0.02 0.00 -0.03 0.04 0.01 0.04 26 6 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.02 0.01 0.00 -0.02 -0.01 0.00 0.03 0.02 28 1 -0.05 0.14 0.03 -0.01 -0.17 -0.07 0.02 0.23 0.10 29 1 0.01 0.00 -0.18 0.02 -0.02 0.12 -0.05 0.03 -0.15 30 1 -0.11 0.03 0.00 0.10 0.02 0.01 -0.11 -0.04 -0.02 31 1 -0.05 -0.06 0.00 0.03 0.07 0.02 -0.03 -0.09 -0.06 32 1 -0.09 -0.15 -0.20 -0.29 0.10 -0.14 0.61 -0.16 0.34 33 8 0.00 0.01 0.00 -0.01 -0.01 -0.01 0.01 0.02 0.01 34 8 0.00 0.00 0.00 0.01 0.01 -0.01 -0.03 -0.02 0.02 35 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 36 1 -0.05 -0.08 0.08 0.00 0.00 0.01 0.03 0.04 -0.05 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 38 1 -0.01 -0.01 -0.01 -0.01 -0.03 0.00 0.02 0.06 0.01 39 6 0.01 0.03 0.01 -0.01 -0.03 -0.01 0.01 0.04 0.02 40 8 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 -0.01 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 43 1 -0.03 -0.01 0.00 0.04 0.01 0.00 -0.05 -0.01 -0.01 44 1 -0.01 0.01 0.00 0.02 -0.01 0.00 -0.03 0.02 0.00 45 1 -0.01 -0.01 0.00 0.02 0.02 0.00 -0.04 -0.02 0.00 46 6 -0.04 0.02 0.04 0.05 -0.04 -0.01 0.03 -0.03 0.00 47 6 -0.06 0.00 -0.04 -0.05 0.01 0.02 -0.02 0.01 0.01 48 6 0.04 0.04 -0.01 -0.05 -0.05 0.00 -0.04 -0.03 0.00 49 6 -0.05 -0.02 0.00 0.05 0.01 -0.01 0.02 0.00 0.02 50 6 0.02 -0.01 -0.01 -0.02 0.01 0.00 0.01 0.02 0.00 51 1 0.23 -0.23 -0.13 -0.26 0.24 0.08 -0.19 0.17 0.00 52 1 -0.06 -0.22 0.08 0.08 0.31 -0.13 0.10 0.19 -0.05 53 1 0.26 0.09 0.04 -0.14 0.05 0.06 -0.15 -0.13 -0.07 54 1 -0.06 -0.03 0.06 0.00 0.01 -0.05 -0.06 -0.01 -0.02 55 1 0.71 0.02 0.00 0.53 0.11 -0.29 0.24 0.06 -0.16 56 8 0.00 0.03 0.01 -0.02 0.01 0.01 -0.01 0.00 0.01 57 8 -0.01 -0.03 0.01 0.00 -0.02 0.00 0.00 -0.01 0.00 58 1 0.17 0.09 0.02 0.09 0.06 0.02 0.05 0.03 0.01 59 8 -0.01 0.00 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 60 1 0.00 0.00 0.00 0.04 0.30 -0.02 0.03 0.20 -0.02 61 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 -0.01 62 1 0.01 0.05 0.03 -0.05 -0.13 -0.10 0.02 0.05 0.03 63 6 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 66 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 -0.01 -0.01 0.01 -0.02 -0.01 0.01 0.00 0.01 68 1 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 69 1 -0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 0.01 151 152 153 A A A Frequencies -- 1435.6870 1443.1684 1445.0742 Red. masses -- 1.3229 1.4635 1.2961 Frc consts -- 1.6065 1.7959 1.5946 IR Inten -- 24.2567 45.5205 60.9434 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 -0.04 0.00 0.05 0.00 0.00 0.00 0.02 0.01 -0.04 3 6 0.06 -0.01 0.03 0.02 0.00 0.02 0.06 0.00 0.08 4 6 -0.04 -0.03 -0.02 -0.01 0.00 0.00 -0.02 0.02 0.00 5 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.12 0.23 -0.20 -0.07 0.12 -0.09 -0.27 0.48 -0.35 7 1 0.10 0.13 0.03 0.04 -0.01 0.01 0.14 -0.10 0.01 8 1 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 9 1 0.33 0.00 -0.30 0.01 0.01 -0.01 -0.07 0.02 0.05 10 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.02 0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 12 8 -0.02 -0.01 -0.02 -0.01 0.00 -0.01 -0.04 -0.02 -0.04 13 1 0.12 -0.17 0.13 0.06 -0.09 0.07 0.25 -0.35 0.27 14 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 15 1 -0.05 0.11 -0.06 0.00 0.00 0.00 0.03 -0.05 0.02 16 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 17 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 21 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 22 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 23 6 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 25 6 0.01 -0.02 -0.01 -0.01 0.00 0.01 0.00 0.01 0.02 26 6 0.01 0.04 0.06 0.01 0.00 -0.01 0.01 -0.03 -0.04 27 6 0.04 -0.01 -0.05 0.00 0.00 0.00 -0.01 0.02 0.00 28 1 -0.10 -0.08 -0.07 -0.02 0.00 -0.01 -0.01 0.00 -0.01 29 1 0.02 -0.03 0.06 0.05 0.02 -0.07 -0.02 0.02 -0.08 30 1 -0.29 -0.31 -0.07 -0.01 0.05 0.01 0.15 0.27 0.07 31 1 -0.23 -0.10 0.32 -0.02 0.00 0.02 0.01 0.01 -0.06 32 1 0.10 -0.08 0.02 0.01 -0.01 -0.01 0.03 -0.01 0.01 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 36 1 -0.05 -0.09 0.08 0.02 0.03 -0.04 0.03 0.05 -0.05 37 8 0.00 -0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.03 38 1 0.16 0.30 0.07 -0.02 -0.04 -0.01 -0.12 -0.25 -0.05 39 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 -0.02 0.03 0.00 0.00 -0.01 0.00 47 6 -0.01 0.00 0.00 0.01 0.04 -0.10 0.00 -0.01 0.03 48 6 0.01 0.00 0.00 -0.12 0.02 -0.03 0.02 0.00 0.00 49 6 -0.01 0.00 0.01 0.06 0.00 0.00 -0.01 0.00 -0.01 50 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 0.01 51 1 -0.01 0.01 0.00 0.10 -0.07 0.00 -0.02 0.02 -0.01 52 1 0.00 0.02 -0.01 0.26 -0.04 0.21 -0.05 0.00 -0.04 53 1 -0.03 -0.07 -0.05 0.03 0.09 0.09 0.02 0.03 0.01 54 1 -0.02 -0.01 0.00 0.07 0.05 0.12 -0.01 -0.01 -0.03 55 1 0.04 0.00 0.00 -0.17 -0.09 0.45 0.02 0.02 -0.13 56 8 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 57 8 0.00 0.00 0.00 -0.01 -0.02 0.03 0.00 0.01 -0.01 58 1 0.01 0.00 0.00 0.33 0.19 0.05 -0.10 -0.05 -0.02 59 8 0.00 0.00 0.00 0.03 -0.03 0.02 -0.01 0.00 0.00 60 1 0.00 -0.04 0.00 0.07 0.52 -0.02 -0.01 -0.09 0.00 61 8 0.00 0.00 -0.01 -0.01 0.00 0.02 0.00 0.00 0.00 62 1 0.01 0.09 0.05 -0.07 -0.18 -0.13 0.01 -0.01 0.00 63 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 -0.02 0.05 0.02 0.01 -0.01 0.00 68 1 0.00 0.00 0.00 0.02 0.02 -0.01 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.01 0.02 -0.02 0.00 0.00 0.01 154 155 156 A A A Frequencies -- 1452.6038 1453.9635 1463.2966 Red. masses -- 1.4064 1.4555 1.5475 Frc consts -- 1.7485 1.8129 1.9523 IR Inten -- 25.6396 42.2121 4.8395 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 -0.04 -0.01 0.01 0.05 0.02 -0.01 2 6 -0.01 0.00 0.01 -0.03 -0.01 0.01 -0.07 -0.01 0.07 3 6 -0.01 0.00 0.00 -0.01 0.01 0.01 0.02 -0.02 -0.06 4 6 -0.03 -0.04 -0.02 -0.08 -0.10 -0.06 0.05 0.05 0.04 5 6 0.02 0.01 0.00 0.04 0.03 0.01 -0.03 -0.02 0.00 6 1 0.11 -0.10 0.02 0.25 -0.17 -0.02 -0.16 -0.01 0.18 7 1 0.06 0.16 0.02 0.20 0.39 0.05 -0.18 -0.19 -0.04 8 1 0.01 -0.01 -0.02 0.04 -0.03 -0.05 -0.02 0.04 0.07 9 1 0.09 0.01 -0.06 0.14 0.03 -0.07 0.36 0.04 -0.24 10 8 0.01 0.00 0.00 0.02 0.01 0.00 -0.01 -0.01 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 12 8 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.01 13 1 -0.04 0.05 -0.04 -0.04 0.06 -0.04 -0.04 0.06 -0.05 14 8 0.01 0.00 0.01 0.03 0.00 0.04 -0.01 0.00 -0.02 15 1 -0.07 0.13 -0.06 -0.17 0.32 -0.16 0.09 -0.17 0.09 16 6 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 -0.01 -0.02 17 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 -0.01 0.02 0.01 -0.01 0.00 -0.01 0.03 21 1 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 -0.01 0.00 22 1 0.00 0.00 0.00 0.02 0.00 -0.01 0.01 -0.02 -0.01 23 6 0.00 -0.01 0.00 0.01 -0.01 0.01 0.01 0.00 0.01 24 6 -0.02 0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 25 6 -0.04 0.01 0.04 0.01 0.01 0.01 0.01 0.00 0.00 26 6 0.02 0.00 0.00 0.00 -0.04 -0.05 0.00 -0.03 -0.03 27 6 0.01 0.01 -0.01 0.02 0.03 -0.01 0.03 0.02 -0.03 28 1 -0.05 0.02 -0.01 -0.06 -0.03 -0.04 -0.07 -0.04 -0.04 29 1 0.16 0.05 -0.22 -0.09 0.00 -0.01 -0.07 -0.01 0.01 30 1 -0.11 0.02 0.01 0.20 0.36 0.10 0.12 0.24 0.07 31 1 -0.08 -0.03 0.10 -0.11 -0.06 0.09 -0.17 -0.08 0.19 32 1 0.08 -0.07 -0.01 0.06 -0.01 0.03 0.01 -0.01 -0.01 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 35 8 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 36 1 0.08 0.13 -0.14 0.00 0.00 0.00 -0.03 -0.05 0.05 37 8 0.00 0.00 0.00 0.00 0.01 0.04 0.00 0.01 0.02 38 1 -0.02 -0.02 -0.01 -0.18 -0.34 -0.08 -0.13 -0.24 -0.06 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 44 1 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 45 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 46 6 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 47 6 0.04 -0.05 0.09 -0.01 0.02 -0.03 0.02 -0.03 0.05 48 6 -0.03 0.04 -0.05 0.01 -0.01 0.02 -0.05 0.01 -0.06 49 6 0.00 -0.02 -0.05 0.00 0.01 0.02 -0.02 0.00 0.06 50 6 0.00 0.01 0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 51 1 0.01 -0.02 -0.04 -0.01 0.01 0.01 0.05 -0.05 0.01 52 1 0.01 -0.12 0.05 0.00 0.05 -0.02 0.20 -0.06 0.11 53 1 0.30 0.36 0.24 -0.12 -0.15 -0.10 0.13 -0.20 -0.15 54 1 0.02 0.02 -0.04 -0.01 -0.01 0.01 -0.01 -0.01 0.06 55 1 -0.10 0.04 -0.35 0.04 -0.01 0.10 -0.04 0.02 -0.20 56 8 -0.01 0.02 -0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 57 8 0.01 0.02 -0.02 0.00 -0.01 0.01 0.00 0.01 -0.01 58 1 -0.23 -0.12 -0.03 0.07 0.04 0.01 -0.10 -0.05 -0.01 59 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.01 -0.01 0.01 60 1 0.02 0.16 0.00 -0.01 -0.05 0.00 0.03 0.23 -0.01 61 8 -0.01 -0.01 0.04 0.00 0.00 -0.02 0.01 0.00 -0.02 62 1 -0.08 -0.35 -0.22 0.04 0.14 0.09 0.06 0.23 0.15 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 67 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 -0.02 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.01 69 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.02 -0.02 157 158 159 A A A Frequencies -- 1464.1736 1485.7689 1504.5838 Red. masses -- 1.5412 1.2767 1.1935 Frc consts -- 1.9466 1.6605 1.5919 IR Inten -- 50.6104 26.8651 4.1478 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.05 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.02 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.11 -0.01 0.13 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.13 -0.13 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.28 0.03 -0.19 -0.02 0.00 0.01 0.00 0.00 0.00 10 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.03 0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.06 -0.12 0.06 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.02 0.01 -0.02 0.02 0.00 0.01 -0.01 0.00 0.00 25 6 -0.02 0.01 0.02 -0.11 0.03 0.04 0.00 0.00 0.00 26 6 0.02 -0.02 -0.02 0.03 0.00 0.01 0.00 0.00 0.00 27 6 0.02 0.01 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 28 1 -0.06 -0.01 -0.03 -0.01 0.02 0.00 0.00 0.00 0.00 29 1 0.07 0.04 -0.13 0.30 0.10 -0.28 -0.01 0.00 0.00 30 1 0.01 0.15 0.04 -0.14 -0.07 -0.01 0.01 0.00 0.00 31 1 -0.15 -0.06 0.18 0.00 0.03 0.04 0.00 0.00 0.00 32 1 0.14 -0.05 0.05 -0.17 -0.02 -0.16 0.02 -0.01 0.01 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 35 8 0.01 -0.02 0.00 0.02 -0.06 0.02 0.00 0.00 0.00 36 1 0.08 0.13 -0.12 0.31 0.48 -0.44 -0.01 -0.01 0.01 37 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 38 1 -0.09 -0.15 -0.04 0.02 0.06 0.01 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 44 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.02 0.01 0.01 45 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 46 6 0.02 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 -0.02 47 6 -0.03 0.04 -0.07 0.00 0.01 -0.01 0.00 0.00 -0.01 48 6 0.07 -0.02 0.08 0.00 -0.02 0.00 0.00 0.00 0.00 49 6 0.03 0.00 -0.07 0.00 0.02 0.04 0.00 0.00 -0.01 50 6 -0.01 0.02 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 51 1 -0.07 0.07 -0.01 0.01 -0.01 0.02 0.00 0.01 -0.03 52 1 -0.26 0.09 -0.15 0.05 0.04 0.00 -0.01 0.00 0.00 53 1 -0.19 0.23 0.17 -0.13 -0.24 -0.17 -0.01 0.03 0.02 54 1 0.01 0.02 -0.08 0.00 -0.01 0.01 -0.02 0.00 0.00 55 1 0.06 -0.03 0.26 0.01 0.00 0.01 -0.01 0.00 0.03 56 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.12 0.06 0.01 0.02 0.01 0.00 0.01 0.00 0.00 59 8 -0.02 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 60 1 -0.04 -0.30 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 61 8 -0.01 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 0.00 62 1 -0.07 -0.29 -0.18 0.10 0.20 0.16 -0.01 -0.04 -0.02 63 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 -0.01 0.06 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.05 -0.02 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 66 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 0.08 0.03 67 1 0.01 0.03 0.02 -0.01 -0.03 -0.02 0.04 -0.35 -0.18 68 1 -0.01 0.05 -0.01 0.00 -0.03 0.01 0.29 -0.58 0.07 69 1 0.01 0.03 0.02 -0.01 -0.02 -0.01 -0.14 -0.48 -0.38 160 161 162 A A A Frequencies -- 1513.6003 1515.5713 1521.5373 Red. masses -- 1.1825 1.2181 1.0443 Frc consts -- 1.5962 1.6485 1.4244 IR Inten -- 7.8377 8.0914 12.1425 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.02 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.02 -0.07 0.05 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.14 0.22 -0.55 0.00 0.00 0.00 0.01 0.00 0.00 21 1 0.03 0.38 -0.25 0.00 0.00 0.00 0.00 0.01 0.00 22 1 0.19 0.59 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 -0.01 0.02 0.00 -0.01 0.00 -0.01 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.01 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.01 0.06 0.04 0.00 0.00 0.00 40 8 0.00 0.00 0.00 -0.05 -0.03 -0.01 0.01 -0.01 0.01 41 8 0.00 0.00 0.00 0.02 -0.01 -0.01 0.00 0.00 0.00 42 6 0.00 0.00 0.00 -0.09 -0.01 0.02 0.02 -0.04 0.03 43 1 0.00 0.00 0.00 0.49 0.19 0.07 -0.01 0.64 -0.19 44 1 0.00 0.00 0.00 0.60 -0.21 -0.18 0.09 0.03 -0.53 45 1 0.00 0.00 0.00 0.46 0.18 -0.14 -0.41 0.01 0.31 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 -0.01 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.02 0.00 68 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.03 -0.02 0.00 69 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.04 163 164 165 A A A Frequencies -- 1523.1779 1528.1049 1529.4189 Red. masses -- 1.0726 1.0484 1.0573 Frc consts -- 1.4662 1.4423 1.4572 IR Inten -- 17.5310 11.5594 9.1841 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 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 6 0.00 0.00 0.00 -0.06 -0.01 -0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.65 0.02 0.27 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.05 0.57 -0.02 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.13 -0.39 -0.04 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.02 0.03 0.01 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.03 -0.01 0.00 -0.01 0.00 0.01 0.01 0.00 44 1 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 -0.02 45 1 -0.02 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 46 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.03 -0.02 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 52 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 54 1 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 55 1 -0.01 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 0.01 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.02 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 63 6 -0.01 -0.01 0.03 0.00 0.00 0.00 -0.01 0.00 0.02 64 8 0.01 0.03 -0.02 0.00 0.00 0.00 0.01 0.01 -0.01 65 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.03 -0.05 0.00 0.00 0.00 0.06 0.01 0.01 67 1 0.46 -0.46 0.12 0.00 0.00 0.00 -0.35 -0.24 -0.50 68 1 -0.23 0.15 0.01 0.00 0.00 0.00 -0.60 -0.23 0.27 69 1 -0.21 -0.28 0.60 0.00 0.00 0.00 0.10 0.24 0.13 166 167 168 A A A Frequencies -- 1539.2016 1539.7113 1704.2078 Red. masses -- 1.0511 1.0525 8.1745 Frc consts -- 1.4672 1.4700 13.9880 IR Inten -- 20.6023 11.4876 61.7296 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.17 0.27 0.47 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 0.06 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.30 -0.45 6 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.06 0.03 -0.01 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.18 0.13 0.09 8 1 0.00 0.00 0.00 0.00 0.01 0.01 0.26 0.33 0.31 9 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.06 -0.05 -0.05 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.01 -0.05 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 -0.07 -0.04 17 8 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 -0.01 19 6 0.00 0.00 0.00 0.02 -0.03 -0.04 0.00 0.00 0.00 20 1 0.02 0.01 -0.02 0.17 0.09 -0.22 -0.01 0.00 -0.02 21 1 0.01 0.02 0.07 0.09 0.20 0.65 -0.01 0.01 -0.04 22 1 -0.06 0.02 0.03 -0.59 0.16 0.25 0.03 0.03 -0.02 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 28 1 0.02 0.02 0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 29 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 31 1 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 32 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.00 -0.01 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 40 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.01 -0.03 -0.05 0.00 0.00 0.01 0.00 0.00 0.00 43 1 -0.39 0.11 -0.15 0.04 -0.01 0.02 0.00 0.00 0.00 44 1 0.26 -0.19 0.45 -0.03 0.02 -0.05 0.00 0.00 0.00 45 1 0.08 0.53 0.45 -0.01 -0.06 -0.05 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.01 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 169 170 171 A A A Frequencies -- 1808.1654 1814.0768 1818.6739 Red. masses -- 12.1972 12.0904 12.5918 Frc consts -- 23.4956 23.4424 24.5385 IR Inten -- 412.2927 259.5652 244.0080 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.05 -0.01 0.05 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 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 -0.02 -0.04 6 1 0.00 -0.02 0.02 0.00 -0.01 0.02 0.00 0.00 0.00 7 1 0.00 0.01 0.00 0.00 0.00 0.00 0.04 0.03 0.01 8 1 0.01 0.00 0.01 0.00 0.00 0.00 0.06 0.03 0.05 9 1 -0.03 -0.03 -0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 11 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 -0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.01 -0.01 16 6 0.03 0.02 -0.02 0.02 0.02 -0.02 0.53 0.48 -0.38 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 0.02 18 8 -0.02 -0.02 0.01 -0.01 -0.01 0.01 -0.35 -0.31 0.24 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.03 20 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.07 0.05 -0.11 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 -0.06 22 1 0.00 0.01 0.00 0.00 0.00 0.00 0.05 0.07 0.01 23 6 -0.04 0.01 0.01 -0.03 0.00 0.01 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 27 6 0.02 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 28 1 0.01 0.08 0.05 0.01 0.07 0.04 0.00 -0.01 0.00 29 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 -0.04 0.01 0.00 -0.03 0.01 0.00 0.00 0.00 32 1 0.01 -0.01 0.00 0.01 -0.02 -0.01 0.00 0.00 0.00 33 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 39 6 0.62 -0.11 -0.11 0.47 -0.07 -0.08 -0.05 0.01 0.01 40 8 -0.03 0.01 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 41 8 -0.40 0.08 0.07 -0.30 0.06 0.05 0.03 -0.01 -0.01 42 6 -0.03 -0.01 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 43 1 0.12 0.00 0.03 0.07 0.02 0.02 -0.01 0.00 0.00 44 1 0.04 -0.05 -0.02 0.02 -0.03 -0.03 0.00 0.00 0.00 45 1 0.08 0.02 -0.04 0.07 0.02 -0.04 -0.01 0.00 0.00 46 6 -0.01 0.02 0.02 0.02 -0.03 -0.02 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 51 1 0.07 -0.07 -0.11 -0.09 0.09 0.14 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 54 1 0.00 -0.01 -0.02 0.00 0.02 0.03 0.00 0.00 0.00 55 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 63 6 0.11 -0.46 -0.10 -0.15 0.60 0.13 0.00 0.00 0.00 64 8 0.00 0.02 0.01 0.00 -0.04 -0.01 0.00 0.00 0.00 65 8 -0.08 0.30 0.07 0.10 -0.39 -0.09 0.00 0.00 0.00 66 6 0.00 0.02 -0.01 0.00 -0.03 0.01 0.00 0.00 0.00 67 1 0.02 -0.03 -0.04 -0.03 0.04 0.05 0.00 0.00 0.00 68 1 0.01 -0.09 0.02 -0.01 0.11 -0.03 0.00 0.00 0.00 69 1 -0.03 -0.06 -0.02 0.04 0.08 0.02 0.00 0.00 0.00 172 173 174 A A A Frequencies -- 3004.9287 3022.5892 3033.5507 Red. masses -- 1.0815 1.0845 1.0853 Frc consts -- 5.7537 5.8378 5.8846 IR Inten -- 16.1894 41.7944 31.3180 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 0.01 -0.08 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 -0.02 -0.03 -0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.00 -0.15 -0.16 0.97 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.04 0.03 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 -0.41 -0.33 0.85 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.02 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.03 -0.07 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.42 0.43 0.78 53 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 -0.04 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 -0.04 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 175 176 177 A A A Frequencies -- 3051.2570 3069.1782 3072.7313 Red. masses -- 1.0860 1.0314 1.0328 Frc consts -- 5.9573 5.7245 5.7451 IR Inten -- 14.2074 25.2718 24.2836 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 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 6 0.00 0.00 0.00 -0.01 -0.04 0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.15 0.66 0.28 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.47 -0.08 -0.03 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.21 -0.06 -0.43 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.01 -0.08 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 29 1 -0.06 0.97 0.10 0.00 0.00 0.00 0.00 0.01 0.00 30 1 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 -0.01 31 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.11 -0.10 0.12 0.00 0.00 0.00 0.01 0.01 -0.02 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.01 -0.03 43 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.22 0.71 44 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.42 -0.08 45 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.18 0.28 -0.31 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 178 179 180 A A A Frequencies -- 3077.7162 3080.6556 3088.3078 Red. masses -- 1.0871 1.0868 1.0863 Frc consts -- 6.0672 6.0767 6.1045 IR Inten -- 47.7368 27.8130 10.2470 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.04 0.04 -0.06 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.08 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 28 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.02 29 1 0.00 0.00 0.00 0.01 -0.19 -0.02 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 -0.35 0.91 31 1 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.16 0.11 -0.09 32 1 -0.02 -0.02 0.02 -0.53 -0.51 0.64 -0.01 -0.01 0.01 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.01 44 1 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 -0.08 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 -0.07 0.07 0.13 0.00 0.00 -0.01 0.00 0.00 0.00 53 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 -0.04 0.96 0.21 0.00 -0.03 -0.01 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 69 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 181 182 183 A A A Frequencies -- 3090.2218 3097.4264 3107.2965 Red. masses -- 1.0289 1.0874 1.0862 Frc consts -- 5.7892 6.1469 6.1794 IR Inten -- 39.6052 14.7267 3.2833 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.06 0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.26 -0.34 -0.17 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 0.72 -0.34 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 29 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.06 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.16 -0.11 0.08 32 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 -0.01 0.06 -0.06 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 51 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 -0.03 0.02 0.05 0.00 0.00 0.00 53 1 0.00 0.01 -0.01 0.14 -0.67 0.72 0.00 0.00 0.00 54 1 0.00 0.00 0.00 -0.02 0.06 -0.01 0.00 0.00 0.00 55 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.01 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.38 0.23 -0.40 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.15 0.10 0.45 0.00 0.00 0.00 0.00 0.00 0.00 69 1 -0.60 0.21 -0.09 -0.01 0.00 0.00 0.00 0.00 0.00 184 185 186 A A A Frequencies -- 3113.1993 3113.7650 3115.5916 Red. masses -- 1.0841 1.0874 1.0866 Frc consts -- 6.1907 6.2115 6.2142 IR Inten -- 4.8579 11.8890 17.5986 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 -0.02 0.01 -0.01 0.03 -0.01 3 6 0.00 0.00 0.00 -0.04 -0.05 -0.03 0.02 0.03 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 -0.01 0.00 0.44 0.58 0.29 -0.22 -0.29 -0.15 7 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.01 0.00 -0.10 0.24 -0.12 0.16 -0.35 0.17 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 27 6 0.00 0.00 0.00 -0.03 0.02 -0.02 -0.05 0.03 -0.03 28 1 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.02 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 -0.04 0.11 0.00 -0.06 0.16 31 1 0.00 0.00 0.00 0.39 -0.27 0.22 0.59 -0.41 0.33 32 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 -0.06 -0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.65 0.75 -0.07 0.01 0.01 0.00 -0.01 -0.01 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 187 188 189 A A A Frequencies -- 3153.3737 3158.9342 3169.0463 Red. masses -- 1.1043 1.1025 1.1084 Frc consts -- 6.4698 6.4821 6.5584 IR Inten -- 29.4327 28.2553 22.1535 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 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 6 0.01 -0.06 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.13 0.58 0.24 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.33 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.31 0.07 0.61 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 -0.02 -0.05 -0.07 0.00 0.00 0.00 43 1 0.00 0.00 0.00 -0.11 0.17 0.57 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.23 0.68 0.10 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.12 -0.22 0.20 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 -0.03 67 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.45 -0.28 0.50 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 69 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.64 0.22 -0.11 190 191 192 A A A Frequencies -- 3175.9569 3189.3111 3189.9428 Red. masses -- 1.1094 1.1095 1.0855 Frc consts -- 6.5930 6.6495 6.5079 IR Inten -- 4.1344 5.4884 3.1123 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 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 6 -0.09 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.02 -0.15 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.80 -0.13 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.23 0.07 0.49 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 -0.01 0.08 -0.05 0.00 0.00 0.00 43 1 0.00 0.00 0.00 -0.03 0.06 0.16 0.00 0.00 0.02 44 1 0.00 0.00 0.00 -0.17 -0.48 -0.09 0.00 -0.01 0.00 45 1 0.00 0.00 0.00 0.33 -0.53 0.56 0.01 -0.02 0.02 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.08 0.01 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 -0.05 54 1 0.00 0.00 0.00 0.01 -0.03 0.00 -0.36 0.92 -0.12 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 193 194 195 A A A Frequencies -- 3195.4813 3245.6434 3585.6643 Red. masses -- 1.1073 1.0913 1.0667 Frc consts -- 6.6618 6.7734 8.0804 IR Inten -- 10.6425 0.1904 306.8714 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.08 -0.01 0.03 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.94 0.18 -0.28 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.03 0.01 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.80 -0.54 -0.12 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 62 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 -0.10 0.16 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.03 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.22 0.12 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 68 1 -0.26 -0.17 -0.82 0.00 0.00 0.00 0.00 0.00 0.00 69 1 -0.32 0.11 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 196 197 198 A A A Frequencies -- 3651.0921 3681.6584 3701.2817 Red. masses -- 1.0649 1.0654 1.0650 Frc consts -- 8.3634 8.5082 8.5959 IR Inten -- 140.7049 127.6649 77.0913 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.18 0.12 0.02 0.01 -0.01 0.00 -0.01 0.00 0.00 37 8 0.00 0.00 0.00 0.03 0.01 -0.06 0.00 0.00 0.00 38 1 0.00 0.00 0.01 -0.42 -0.09 0.90 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 53 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 59 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 -0.03 60 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.88 -0.03 0.48 61 8 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.51 -0.42 0.72 0.00 0.00 0.00 0.00 0.00 0.01 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 199 200 201 A A A Frequencies -- 3717.7000 3726.1916 3752.1354 Red. masses -- 1.0659 1.0655 1.0660 Frc consts -- 8.6802 8.7165 8.8425 IR Inten -- 12.3636 15.5205 41.5857 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 -0.03 -0.05 -0.02 0.00 0.00 0.00 13 1 0.03 0.04 0.02 0.54 0.77 0.33 0.00 0.00 0.00 14 8 -0.03 -0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.49 0.64 0.59 -0.03 -0.04 -0.03 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 -0.05 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 -0.46 0.86 59 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 61 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 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 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 8 and mass 15.99491 Atom 34 has atomic number 8 and mass 15.99491 Atom 35 has atomic number 8 and mass 15.99491 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 8 and mass 15.99491 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 6 and mass 12.00000 Atom 40 has atomic number 8 and mass 15.99491 Atom 41 has atomic number 8 and mass 15.99491 Atom 42 has atomic number 6 and mass 12.00000 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 6 and mass 12.00000 Atom 47 has atomic number 6 and mass 12.00000 Atom 48 has atomic number 6 and mass 12.00000 Atom 49 has atomic number 6 and mass 12.00000 Atom 50 has atomic number 6 and mass 12.00000 Atom 51 has atomic number 1 and mass 1.00783 Atom 52 has atomic number 1 and mass 1.00783 Atom 53 has atomic number 1 and mass 1.00783 Atom 54 has atomic number 1 and mass 1.00783 Atom 55 has atomic number 1 and mass 1.00783 Atom 56 has atomic number 8 and mass 15.99491 Atom 57 has atomic number 8 and mass 15.99491 Atom 58 has atomic number 1 and mass 1.00783 Atom 59 has atomic number 8 and mass 15.99491 Atom 60 has atomic number 1 and mass 1.00783 Atom 61 has atomic number 8 and mass 15.99491 Atom 62 has atomic number 1 and mass 1.00783 Atom 63 has atomic number 6 and mass 12.00000 Atom 64 has atomic number 8 and mass 15.99491 Atom 65 has atomic number 8 and mass 15.99491 Atom 66 has atomic number 6 and mass 12.00000 Atom 67 has atomic number 1 and mass 1.00783 Atom 68 has atomic number 1 and mass 1.00783 Atom 69 has atomic number 1 and mass 1.00783 Molecular mass: 570.14321 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- ****************************** X 0.99946 -0.02223 -0.02432 Y 0.03293 0.65310 0.75655 Z 0.00093 0.75694 -0.65348 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00858 0.00236 0.00225 Rotational constants (GHZ): 0.17876 0.04913 0.04690 Zero-point vibrational energy 1436074.3 (Joules/Mol) 343.22999 (Kcal/Mol) Warning -- explicit consideration of 66 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 21.14 25.66 33.99 45.76 62.15 (Kelvin) 67.55 79.67 85.07 98.31 113.25 120.90 127.48 137.73 139.63 149.76 168.06 172.63 183.18 193.94 207.07 216.89 222.76 232.86 241.91 250.86 268.27 289.31 300.82 304.33 312.59 335.22 339.79 342.95 349.65 386.45 400.86 406.84 417.73 427.67 449.93 469.03 483.55 489.53 491.80 502.06 534.22 536.34 554.04 567.00 629.99 644.67 653.65 662.15 667.70 688.62 691.28 712.00 719.33 738.22 744.49 781.60 791.40 802.32 854.88 858.18 868.99 896.33 925.94 932.52 963.87 985.84 999.45 1035.80 1067.55 1102.67 1107.55 1128.65 1139.75 1168.08 1196.66 1203.64 1217.95 1231.14 1243.63 1256.05 1297.67 1329.09 1332.42 1344.71 1366.11 1371.34 1379.99 1437.36 1468.03 1494.80 1502.24 1505.41 1533.47 1543.33 1546.72 1555.77 1564.00 1576.95 1578.18 1583.68 1595.97 1597.80 1604.65 1608.60 1611.07 1620.11 1648.76 1659.07 1696.18 1697.41 1702.94 1710.84 1716.55 1721.64 1734.54 1740.59 1784.76 1785.82 1794.14 1807.44 1825.12 1828.29 1863.78 1868.14 1868.90 1898.77 1901.17 1909.31 1917.79 1919.59 1928.79 1931.48 1938.33 1960.80 1961.19 1962.44 1989.29 1995.08 2004.80 2016.98 2023.36 2024.57 2032.71 2046.63 2053.33 2065.63 2076.39 2079.14 2089.97 2091.93 2105.35 2106.62 2137.69 2164.76 2177.73 2180.57 2189.15 2191.51 2198.60 2200.49 2214.57 2215.30 2451.97 2601.54 2610.05 2616.66 4323.42 4348.83 4364.60 4390.07 4415.86 4420.97 4428.14 4432.37 4443.38 4446.13 4456.50 4470.70 4479.19 4480.01 4482.64 4537.00 4545.00 4559.55 4569.49 4588.70 4589.61 4597.58 4669.75 5158.96 5253.10 5297.08 5325.31 5348.93 5361.15 5398.48 Zero-point correction= 0.546972 (Hartree/Particle) Thermal correction to Energy= 0.586028 Thermal correction to Enthalpy= 0.586972 Thermal correction to Gibbs Free Energy= 0.474002 Sum of electronic and zero-point Energies= -2171.619273 Sum of electronic and thermal Energies= -2171.580217 Sum of electronic and thermal Enthalpies= -2171.579273 Sum of electronic and thermal Free Energies= -2171.692243 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 367.738 145.982 237.766 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.907 Rotational 0.889 2.981 37.898 Vibrational 365.961 140.021 154.961 Vibration 1 0.593 1.986 7.247 Vibration 2 0.593 1.986 6.862 Vibration 3 0.593 1.985 6.303 Vibration 4 0.594 1.983 5.714 Vibration 5 0.595 1.980 5.107 Vibration 6 0.595 1.979 4.942 Vibration 7 0.596 1.975 4.616 Vibration 8 0.596 1.974 4.486 Vibration 9 0.598 1.969 4.201 Vibration 10 0.600 1.963 3.923 Vibration 11 0.601 1.960 3.794 Vibration 12 0.601 1.957 3.691 Vibration 13 0.603 1.952 3.539 Vibration 14 0.603 1.951 3.513 Vibration 15 0.605 1.946 3.376 Vibration 16 0.608 1.935 3.153 Vibration 17 0.609 1.933 3.101 Vibration 18 0.611 1.926 2.986 Vibration 19 0.613 1.919 2.876 Vibration 20 0.616 1.909 2.751 Vibration 21 0.618 1.902 2.663 Vibration 22 0.620 1.897 2.612 Vibration 23 0.622 1.889 2.528 Vibration 24 0.625 1.882 2.456 Vibration 25 0.627 1.874 2.388 Vibration 26 0.632 1.858 2.263 Vibration 27 0.638 1.838 2.123 Vibration 28 0.642 1.827 2.052 Vibration 29 0.643 1.823 2.031 Vibration 30 0.646 1.815 1.982 Vibration 31 0.654 1.790 1.856 Vibration 32 0.655 1.785 1.832 Vibration 33 0.656 1.782 1.815 Vibration 34 0.659 1.774 1.781 Vibration 35 0.673 1.731 1.605 Vibration 36 0.679 1.713 1.542 Vibration 37 0.682 1.706 1.517 Vibration 38 0.686 1.692 1.472 Vibration 39 0.691 1.679 1.432 Vibration 40 0.701 1.649 1.348 Vibration 41 0.710 1.624 1.280 Vibration 42 0.717 1.603 1.231 Vibration 43 0.720 1.595 1.211 Vibration 44 0.721 1.592 1.204 Vibration 45 0.726 1.577 1.171 Vibration 46 0.743 1.531 1.074 Vibration 47 0.744 1.528 1.068 Vibration 48 0.754 1.502 1.019 Vibration 49 0.761 1.483 0.985 Vibration 50 0.798 1.388 0.833 Vibration 51 0.807 1.365 0.802 Vibration 52 0.813 1.351 0.783 Vibration 53 0.818 1.338 0.765 Vibration 54 0.822 1.330 0.754 Vibration 55 0.835 1.297 0.714 Vibration 56 0.837 1.293 0.709 Vibration 57 0.850 1.261 0.671 Vibration 58 0.855 1.250 0.658 Vibration 59 0.868 1.221 0.626 Vibration 60 0.872 1.211 0.616 Vibration 61 0.898 1.154 0.558 Vibration 62 0.905 1.140 0.544 Vibration 63 0.913 1.123 0.529 Vibration 64 0.952 1.044 0.460 Vibration 65 0.954 1.039 0.456 Vibration 66 0.962 1.023 0.443 Q Log10(Q) Ln(Q) Total Bot 0.943182-218 -218.025404 -502.022046 Total V=0 0.366125D+34 33.563629 77.283112 Vib (Bot) 0.412183-234 -234.384910 -539.691200 Vib (Bot) 1 0.141016D+02 1.149269 2.646290 Vib (Bot) 2 0.116177D+02 1.065120 2.452529 Vib (Bot) 3 0.876585D+01 0.942794 2.170864 Vib (Bot) 4 0.650946D+01 0.813545 1.873257 Vib (Bot) 5 0.478835D+01 0.680186 1.566187 Vib (Bot) 6 0.440452D+01 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Vib (Bot) 51 0.383329D+00 -0.416429 -0.958863 Vib (Bot) 52 0.376142D+00 -0.424648 -0.977788 Vib (Bot) 53 0.369515D+00 -0.432368 -0.995565 Vib (Bot) 54 0.365274D+00 -0.437381 -1.007108 Vib (Bot) 55 0.349851D+00 -0.456117 -1.050249 Vib (Bot) 56 0.347955D+00 -0.458477 -1.055683 Vib (Bot) 57 0.333626D+00 -0.476740 -1.097734 Vib (Bot) 58 0.328746D+00 -0.483140 -1.112470 Vib (Bot) 59 0.316584D+00 -0.499511 -1.150167 Vib (Bot) 60 0.312672D+00 -0.504911 -1.162600 Vib (Bot) 61 0.290751D+00 -0.536478 -1.235287 Vib (Bot) 62 0.285290D+00 -0.544713 -1.254249 Vib (Bot) 63 0.279352D+00 -0.553848 -1.275281 Vib (Bot) 64 0.252814D+00 -0.597199 -1.375101 Vib (Bot) 65 0.251249D+00 -0.599896 -1.381310 Vib (Bot) 66 0.246213D+00 -0.608688 -1.401556 Vib (V=0) 0.160001D+18 17.204123 39.613958 Vib (V=0) 1 0.146105D+02 1.164665 2.681740 Vib (V=0) 2 0.121284D+02 1.083805 2.495553 Vib (V=0) 3 0.928010D+01 0.967553 2.227872 Vib (V=0) 4 0.702864D+01 0.846871 1.949993 Vib (V=0) 5 0.531439D+01 0.725453 1.670418 Vib 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0.453504 Vib (V=0) 29 0.156332D+01 0.194047 0.446810 Vib (V=0) 30 0.153961D+01 0.187411 0.431529 Vib (V=0) 31 0.148119D+01 0.170610 0.392844 Vib (V=0) 32 0.147043D+01 0.167443 0.385552 Vib (V=0) 33 0.146318D+01 0.165298 0.380613 Vib (V=0) 34 0.144826D+01 0.160848 0.370366 Vib (V=0) 35 0.137661D+01 0.138811 0.319625 Vib (V=0) 36 0.135257D+01 0.131161 0.302010 Vib (V=0) 37 0.134318D+01 0.128135 0.295042 Vib (V=0) 38 0.132684D+01 0.122820 0.282803 Vib (V=0) 39 0.131278D+01 0.118192 0.272147 Vib (V=0) 40 0.128389D+01 0.108528 0.249895 Vib (V=0) 41 0.126166D+01 0.100942 0.232427 Vib (V=0) 42 0.124616D+01 0.095574 0.220067 Vib (V=0) 43 0.124010D+01 0.093456 0.215191 Vib (V=0) 44 0.123784D+01 0.092666 0.213371 Vib (V=0) 45 0.122797D+01 0.089186 0.205358 Vib (V=0) 46 0.120000D+01 0.079180 0.182319 Vib (V=0) 47 0.119830D+01 0.078565 0.180902 Vib (V=0) 48 0.118476D+01 0.073630 0.169539 Vib (V=0) 49 0.117552D+01 0.070230 0.161710 Vib (V=0) 50 0.113750D+01 0.055950 0.128829 Vib (V=0) 51 0.113003D+01 0.053091 0.122246 Vib (V=0) 52 0.112569D+01 0.051417 0.118393 Vib (V=0) 53 0.112172D+01 0.049886 0.114867 Vib (V=0) 54 0.111921D+01 0.048913 0.112626 Vib (V=0) 55 0.111024D+01 0.045418 0.104578 Vib (V=0) 56 0.110916D+01 0.044993 0.103600 Vib (V=0) 57 0.110109D+01 0.041822 0.096299 Vib (V=0) 58 0.109839D+01 0.040758 0.093848 Vib (V=0) 59 0.109180D+01 0.038142 0.087826 Vib (V=0) 60 0.108972D+01 0.037313 0.085916 Vib (V=0) 61 0.107839D+01 0.032776 0.075470 Vib (V=0) 62 0.107567D+01 0.031677 0.072939 Vib (V=0) 63 0.107275D+01 0.030497 0.070222 Vib (V=0) 64 0.106028D+01 0.025421 0.058534 Vib (V=0) 65 0.105958D+01 0.025132 0.057870 Vib (V=0) 66 0.105733D+01 0.024212 0.055751 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.535095D+09 8.728431 20.097955 Rotational 0.427636D+08 7.631075 17.571199 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014848 -0.000002378 -0.000001600 2 6 -0.000003171 0.000001315 0.000002009 3 6 -0.000007487 0.000001869 -0.000004602 4 6 0.000003565 -0.000002388 -0.000002629 5 6 0.000005286 0.000003887 -0.000000494 6 1 0.000002135 0.000003574 -0.000001634 7 1 -0.000002469 0.000002771 -0.000001319 8 1 -0.000001956 0.000000646 -0.000001339 9 1 0.000000068 0.000001071 -0.000002806 10 8 0.000007418 0.000001433 0.000005894 11 8 0.000005909 0.000003479 -0.000005352 12 8 -0.000002492 0.000000186 0.000005283 13 1 0.000002221 0.000002972 -0.000002907 14 8 -0.000002539 0.000004216 -0.000002767 15 1 -0.000000385 0.000001530 -0.000004985 16 6 0.000012962 -0.000004199 -0.000007843 17 8 0.000002095 0.000010634 -0.000001655 18 8 -0.000006019 0.000000438 0.000002251 19 6 -0.000008512 -0.000017353 0.000005940 20 1 -0.000000644 0.000000488 -0.000003022 21 1 0.000000270 0.000000176 -0.000005610 22 1 0.000001160 -0.000003516 -0.000004333 23 6 -0.000008087 -0.000005734 0.000003352 24 6 -0.000016405 0.000009571 -0.000006477 25 6 0.000023236 0.000005397 0.000003880 26 6 -0.000011102 -0.000003286 -0.000002489 27 6 0.000000301 -0.000004650 0.000006748 28 1 -0.000000778 -0.000000022 -0.000001084 29 1 -0.000001357 -0.000004430 0.000001582 30 1 0.000002012 -0.000002896 -0.000000419 31 1 0.000001754 -0.000001183 -0.000003657 32 1 -0.000000776 -0.000004392 0.000002307 33 8 0.000019784 -0.000017908 -0.000001854 34 8 0.000004073 -0.000002317 0.000004446 35 8 -0.000005462 -0.000003481 0.000005013 36 1 -0.000000784 -0.000004355 -0.000002326 37 8 0.000008267 -0.000000447 -0.000001422 38 1 -0.000000122 -0.000000862 0.000001951 39 6 -0.000000856 0.000020386 -0.000035309 40 8 -0.000006271 0.000000259 0.000009956 41 8 -0.000000544 -0.000009689 0.000008870 42 6 0.000008791 -0.000003154 -0.000006236 43 1 -0.000000477 -0.000000994 -0.000000183 44 1 -0.000001137 0.000001121 -0.000000720 45 1 0.000000037 0.000004397 -0.000003163 46 6 -0.000009089 0.000025492 -0.000008137 47 6 0.000038826 0.000005818 -0.000003264 48 6 -0.000001548 0.000002361 0.000007354 49 6 -0.000011411 -0.000019969 -0.000014439 50 6 0.000003948 -0.000005418 0.000009034 51 1 -0.000002039 -0.000003440 0.000005220 52 1 0.000002126 -0.000002305 0.000003162 53 1 0.000003145 0.000004108 0.000000138 54 1 -0.000001763 0.000004295 -0.000002542 55 1 -0.000002916 -0.000001632 0.000004790 56 8 -0.000015645 -0.000014124 0.000016390 57 8 -0.000016893 -0.000003759 -0.000005584 58 1 -0.000001291 0.000002029 0.000005514 59 8 0.000001175 -0.000003770 0.000004552 60 1 -0.000000614 0.000001377 -0.000001593 61 8 0.000005289 0.000011612 0.000016424 62 1 0.000001361 -0.000001411 0.000002397 63 6 0.000010981 -0.000008363 0.000008805 64 8 -0.000000495 -0.000000893 -0.000002766 65 8 -0.000006239 0.000008235 -0.000003846 66 6 -0.000006679 0.000012806 -0.000002637 67 1 -0.000001144 0.000001352 0.000003686 68 1 0.000000914 0.000000668 0.000002082 69 1 0.000003333 0.000002752 0.000006015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038826 RMS 0.000007533 Z-matrix is all fixed cartesians, so copy forces. Leave Link 716 at Sat Apr 12 09:17:26 2014, MaxMem= 1048576000 cpu: 1.5 (Enter /ccipl/logiciels/gaussian/g09D01/D01-neha-normal-12.8-p/g09/l103.exe) 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 --- 0.00005 0.00009 0.00017 0.00028 0.00047 Eigenvalues --- 0.00050 0.00067 0.00072 0.00112 0.00130 Eigenvalues --- 0.00151 0.00154 0.00174 0.00202 0.00210 Eigenvalues --- 0.00226 0.00262 0.00278 0.00317 0.00355 Eigenvalues --- 0.00380 0.00440 0.00472 0.00505 0.00551 Eigenvalues --- 0.00567 0.00610 0.00626 0.00669 0.00696 Eigenvalues --- 0.00873 0.00925 0.00990 0.01016 0.01155 Eigenvalues --- 0.01297 0.01385 0.01447 0.01655 0.01750 Eigenvalues --- 0.01876 0.02105 0.02129 0.02431 0.02548 Eigenvalues --- 0.02704 0.02809 0.02924 0.03223 0.03373 Eigenvalues --- 0.03615 0.03702 0.03792 0.03820 0.04097 Eigenvalues --- 0.04362 0.04838 0.04907 0.04953 0.05062 Eigenvalues --- 0.05098 0.05124 0.05392 0.05407 0.05459 Eigenvalues --- 0.05761 0.05915 0.06025 0.06165 0.06232 Eigenvalues --- 0.06635 0.06794 0.06887 0.07181 0.07384 Eigenvalues --- 0.07535 0.07655 0.07834 0.08085 0.08390 Eigenvalues --- 0.08788 0.08882 0.09002 0.09472 0.09534 Eigenvalues --- 0.09653 0.09781 0.09888 0.10527 0.10854 Eigenvalues --- 0.11170 0.11292 0.11515 0.11548 0.11830 Eigenvalues --- 0.12500 0.13147 0.13199 0.13237 0.13449 Eigenvalues --- 0.13946 0.14323 0.14725 0.14983 0.15306 Eigenvalues --- 0.15697 0.16334 0.16532 0.16632 0.18179 Eigenvalues --- 0.18321 0.19316 0.19533 0.19755 0.20151 Eigenvalues --- 0.20466 0.21022 0.21882 0.22918 0.23199 Eigenvalues --- 0.23446 0.24370 0.24878 0.24993 0.26201 Eigenvalues --- 0.26730 0.27470 0.28090 0.29466 0.29718 Eigenvalues --- 0.31260 0.31877 0.33202 0.35806 0.36394 Eigenvalues --- 0.36550 0.40190 0.40250 0.42725 0.44797 Eigenvalues --- 0.44942 0.45896 0.47278 0.49249 0.51384 Eigenvalues --- 0.52210 0.53790 0.56698 0.57874 0.58204 Eigenvalues --- 0.59710 0.60065 0.61679 0.61854 0.62237 Eigenvalues --- 0.63123 0.64677 0.66109 0.66999 0.67317 Eigenvalues --- 0.67410 0.69015 0.69394 0.70242 0.73105 Eigenvalues --- 0.74763 0.77554 0.78444 0.81885 0.82952 Eigenvalues --- 0.83326 0.84134 0.84531 0.85408 0.85658 Eigenvalues --- 0.86618 0.87947 0.88159 0.88486 0.88886 Eigenvalues --- 0.89554 0.89760 0.90091 0.90176 0.90879 Eigenvalues --- 0.92513 0.93277 0.93829 0.93995 0.95240 Eigenvalues --- 0.99801 1.02106 1.03453 1.04051 1.05146 Eigenvalues --- 1.06675 1.07362 1.35678 1.66152 1.67268 Eigenvalues --- 1.68435 Angle between quadratic step and forces= 84.84 degrees. Linear search not attempted -- first point. TrRot= -0.000014 -0.000029 0.000075 -0.000002 0.000007 -0.000002 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -9.96773 -0.00001 0.00000 -0.00055 -0.00056 -9.96829 Y1 -1.97680 0.00000 0.00000 0.00006 0.00006 -1.97674 Z1 0.77547 0.00000 0.00000 -0.00020 -0.00006 0.77542 X2 -6.15671 0.00000 0.00000 -0.00022 -0.00023 -6.15694 Y2 0.46136 0.00000 0.00000 -0.00050 -0.00051 0.46085 Z2 0.92412 0.00000 0.00000 0.00004 0.00015 0.92427 X3 -6.45237 -0.00001 0.00000 -0.00053 -0.00052 -6.45289 Y3 0.48253 0.00000 0.00000 -0.00001 -0.00002 0.48251 Z3 3.79544 0.00000 0.00000 -0.00002 0.00010 3.79553 X4 -9.27106 0.00000 0.00000 -0.00054 -0.00052 -9.27158 Y4 0.95095 0.00000 0.00000 0.00048 0.00048 0.95144 Z4 4.38627 0.00000 0.00000 -0.00051 -0.00037 4.38590 X5 -10.86683 0.00001 0.00000 -0.00065 -0.00065 -10.86747 Y5 -0.83118 0.00000 0.00000 0.00063 0.00064 -0.83054 Z5 2.85389 0.00000 0.00000 -0.00057 -0.00042 2.85348 X6 -5.29748 0.00000 0.00000 -0.00042 -0.00039 -5.29787 Y6 2.02660 0.00000 0.00000 -0.00004 -0.00005 2.02655 Z6 4.54035 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File lengths (MBytes): RWF= 3174 Int= 0 D2E= 0 Chk= 26 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 12 09:17:26 2014.