Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/rzepa/run/84052/Gau-17957.inp" -scrdir="/home/rzepa/run/84052/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 17958. 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. 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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 22-Nov-2013 ****************************************** %nprocshared=12 Will use up to 12 processors via shared memory. %mem=41400MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5810438.cx1b/rwf ---------------------------------------------------------------------- # freq wb97xd/6-311g(d,p) # scrf=(cpcm,solvent=water) integral=grid=ul trafine output=wfn ---------------------------------------------------------------------- 1/10=4,30=1,38=1/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=101,11=2,16=1,25=1,30=1,70=2101,71=2,72=1,74=-58,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,53=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99/6=100/99; ----- 25977 ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 25 0 -0.34786 0.63329 -0.26023 17 0 -0.59982 0.86676 3.49223 8 0 -1.98197 -0.151 0.04477 8 0 0.44027 -1.08335 -0.05894 7 0 -1.1353 2.40416 0.08942 7 0 1.24648 1.49374 0.38901 6 0 -3.1607 0.34569 -0.30042 6 0 -4.26061 -0.54586 -0.48503 6 0 -5.46384 -0.00301 -0.90716 1 0 -6.3052 -0.6612 -1.07925 6 0 -5.66362 1.3679 -1.11143 6 0 -4.63185 2.23306 -0.8574 1 0 -4.76379 3.30497 -0.95989 6 0 -3.37711 1.7363 -0.46236 6 0 -2.36857 2.69367 -0.10284 1 0 -2.70691 3.71821 0.04286 6 0 -0.18998 3.38054 0.65182 1 0 -0.21532 3.22214 1.73743 6 0 -0.45303 4.849 0.34127 1 0 -1.41691 5.16536 0.74572 1 0 -0.48677 4.98974 -0.74561 6 0 0.65392 5.71187 0.95498 1 0 0.59375 5.64592 2.04759 1 0 0.48681 6.7586 0.69077 6 0 2.04199 5.2672 0.49698 1 0 2.81188 5.87116 0.98261 1 0 2.14041 5.43366 -0.58209 6 0 2.29291 3.78686 0.79994 1 0 3.27136 3.49862 0.40734 1 0 2.30487 3.62213 1.88405 6 0 1.19189 2.94721 0.16779 1 0 1.22673 3.08472 -0.92151 6 0 2.30601 0.91018 0.82854 1 0 3.15989 1.52904 1.09482 6 0 2.47706 -0.49502 1.03174 6 0 3.66896 -0.89285 1.65958 1 0 4.39663 -0.13806 1.93687 6 0 3.90225 -2.22047 1.90672 6 0 2.92011 -3.15369 1.56139 1 0 3.11598 -4.19017 1.80053 6 0 1.71716 -2.82054 0.95311 6 0 1.50244 -1.44651 0.62724 8 0 -0.19316 0.78524 -1.82452 1 0 4.82035 -2.54774 2.37788 1 0 -6.62926 1.73259 -1.43865 6 0 1.42399 -1.16048 -2.47297 6 0 0.42716 -0.38841 -3.06733 6 0 2.76195 -0.71884 -2.20645 6 0 3.13548 0.63657 -2.27897 6 0 3.71328 -1.66115 -1.77779 6 0 4.41676 1.02781 -1.93304 1 0 2.41108 1.38397 -2.58126 6 0 4.99803 -1.26709 -1.44863 1 0 3.42734 -2.70405 -1.69978 6 0 5.34938 0.07793 -1.51855 1 0 4.69144 2.07489 -1.97786 1 0 5.72153 -2.00192 -1.11792 1 0 6.35049 0.3901 -1.24505 6 0 0.6322 -3.8861 0.73422 6 0 -4.12855 -2.04237 -0.17765 6 0 0.28918 -4.05842 -0.75407 1 0 -0.43627 -4.86864 -0.87304 1 0 -0.15599 -3.15408 -1.16156 1 0 1.18157 -4.32049 -1.33159 6 0 -0.62343 -3.45782 1.51253 1 0 -0.98298 -2.48893 1.17165 1 0 -1.42287 -4.18981 1.36461 1 0 -0.40845 -3.39856 2.58411 6 0 -3.01215 -2.67258 -1.02905 1 0 -3.26203 -2.59989 -2.09254 1 0 -2.05745 -2.18153 -0.85946 1 0 -2.90512 -3.7325 -0.77758 6 0 -3.84111 -2.19758 1.32894 1 0 -2.94029 -1.66022 1.62328 1 0 -4.68282 -1.81047 1.91201 1 0 -3.70997 -3.25423 1.58121 6 0 1.0616 -5.26334 1.26109 1 0 1.92955 -5.6583 0.72471 1 0 1.29082 -5.24302 2.33014 1 0 0.23711 -5.96592 1.11483 6 0 -5.42134 -2.81564 -0.47654 1 0 -5.26258 -3.87072 -0.23577 1 0 -6.26312 -2.46473 0.1279 1 0 -5.70045 -2.75582 -1.53295 1 0 0.71674 0.42028 -3.72687 1 0 1.1973 -2.18635 -2.2232 1 0 -0.50204 -0.88227 -3.32243 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 Stoichiometry C36H44ClMnN2O3 Framework group C1[X(C36H44ClMnN2O3)] Deg. of freedom 255 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 25 0 -0.347857 0.633290 -0.260234 2 17 0 -0.599815 0.866762 3.492228 3 8 0 -1.981969 -0.150995 0.044774 4 8 0 0.440266 -1.083350 -0.058939 5 7 0 -1.135295 2.404155 0.089423 6 7 0 1.246481 1.493736 0.389011 7 6 0 -3.160703 0.345689 -0.300424 8 6 0 -4.260609 -0.545864 -0.485031 9 6 0 -5.463840 -0.003012 -0.907163 10 1 0 -6.305198 -0.661198 -1.079254 11 6 0 -5.663620 1.367895 -1.111426 12 6 0 -4.631846 2.233057 -0.857402 13 1 0 -4.763787 3.304966 -0.959891 14 6 0 -3.377109 1.736296 -0.462355 15 6 0 -2.368574 2.693665 -0.102841 16 1 0 -2.706912 3.718209 0.042860 17 6 0 -0.189977 3.380542 0.651822 18 1 0 -0.215320 3.222137 1.737430 19 6 0 -0.453027 4.849002 0.341269 20 1 0 -1.416914 5.165364 0.745719 21 1 0 -0.486767 4.989740 -0.745613 22 6 0 0.653922 5.711866 0.954979 23 1 0 0.593747 5.645918 2.047586 24 1 0 0.486810 6.758603 0.690771 25 6 0 2.041986 5.267199 0.496979 26 1 0 2.811875 5.871159 0.982608 27 1 0 2.140410 5.433663 -0.582087 28 6 0 2.292914 3.786864 0.799944 29 1 0 3.271361 3.498622 0.407337 30 1 0 2.304867 3.622127 1.884045 31 6 0 1.191886 2.947205 0.167791 32 1 0 1.226732 3.084720 -0.921506 33 6 0 2.306015 0.910182 0.828535 34 1 0 3.159892 1.529037 1.094818 35 6 0 2.477058 -0.495019 1.031738 36 6 0 3.668961 -0.892854 1.659583 37 1 0 4.396632 -0.138062 1.936873 38 6 0 3.902247 -2.220469 1.906719 39 6 0 2.920109 -3.153686 1.561387 40 1 0 3.115975 -4.190166 1.800529 41 6 0 1.717158 -2.820542 0.953111 42 6 0 1.502435 -1.446506 0.627238 43 8 0 -0.193164 0.785238 -1.824519 44 1 0 4.820346 -2.547742 2.377883 45 1 0 -6.629257 1.732594 -1.438648 46 6 0 1.423992 -1.160484 -2.472966 47 6 0 0.427163 -0.388407 -3.067330 48 6 0 2.761946 -0.718840 -2.206446 49 6 0 3.135478 0.636565 -2.278974 50 6 0 3.713281 -1.661149 -1.777786 51 6 0 4.416758 1.027805 -1.933035 52 1 0 2.411075 1.383970 -2.581257 53 6 0 4.998030 -1.267090 -1.448625 54 1 0 3.427339 -2.704050 -1.699775 55 6 0 5.349376 0.077932 -1.518545 56 1 0 4.691439 2.074891 -1.977857 57 1 0 5.721532 -2.001921 -1.117924 58 1 0 6.350488 0.390097 -1.245050 59 6 0 0.632201 -3.886098 0.734219 60 6 0 -4.128547 -2.042371 -0.177647 61 6 0 0.289177 -4.058416 -0.754065 62 1 0 -0.436273 -4.868642 -0.873036 63 1 0 -0.155985 -3.154084 -1.161556 64 1 0 1.181566 -4.320491 -1.331591 65 6 0 -0.623429 -3.457817 1.512525 66 1 0 -0.982982 -2.488930 1.171651 67 1 0 -1.422868 -4.189808 1.364614 68 1 0 -0.408449 -3.398562 2.584110 69 6 0 -3.012146 -2.672578 -1.029053 70 1 0 -3.262027 -2.599893 -2.092537 71 1 0 -2.057454 -2.181529 -0.859456 72 1 0 -2.905117 -3.732495 -0.777582 73 6 0 -3.841106 -2.197584 1.328942 74 1 0 -2.940291 -1.660215 1.623281 75 1 0 -4.682816 -1.810471 1.912008 76 1 0 -3.709970 -3.254231 1.581214 77 6 0 1.061602 -5.263344 1.261092 78 1 0 1.929554 -5.658304 0.724710 79 1 0 1.290815 -5.243018 2.330142 80 1 0 0.237106 -5.965919 1.114832 81 6 0 -5.421340 -2.815644 -0.476539 82 1 0 -5.262583 -3.870722 -0.235768 83 1 0 -6.263120 -2.464728 0.127897 84 1 0 -5.700453 -2.755815 -1.532945 85 1 0 0.716738 0.420278 -3.726865 86 1 0 1.197298 -2.186345 -2.223197 87 1 0 -0.502044 -0.882274 -3.322432 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0953220 0.0782006 0.0558018 Standard basis: 6-311G(d,p) (5D, 7F) There are 1122 symmetry adapted cartesian basis functions of A symmetry. There are 1074 symmetry adapted basis functions of A symmetry. 1074 basis functions, 1794 primitive gaussians, 1122 cartesian basis functions 170 alpha electrons 170 beta electrons nuclear repulsion energy 6786.2252507600 Hartrees. NAtoms= 87 NActive= 87 NUniq= 87 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 on. Nuclear repulsion after empirical dispersion term = 6786.1146737712 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 87. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 1074 RedAO= T EigKep= 1.38D-04 NBF= 1074 NBsUse= 1074 1.00D-06 EigRej= -1.00D+00 NBFU= 1074 ExpMin= 3.96D-02 ExpMax= 2.44D+05 ExpMxC= 8.22D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 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 Petite list used in FoFCou. 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. Inv3: Mode=1 IEnd= 73804800. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 4932. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 3390 367. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 4932. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 4615 1096. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 7 forward-backward iterations EnCoef did 2 forward-backward iterations Restarting incremental Fock formation. Error on total polarization charges = 0.02188 SCF Done: E(RwB97XD) = -3344.62638393 A.U. after 26 cycles NFock= 26 Conv=0.98D-08 -V/T= 2.0027 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 1074 NBasis= 1074 NAE= 170 NBE= 170 NFC= 0 NFV= 0 NROrb= 1074 NOA= 170 NOB= 170 NVA= 904 NVB= 904 **** Warning!!: The largest alpha MO coefficient is 0.12768615D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 88 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 264 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 264 vectors produced by pass 0 Test12= 1.54D-13 1.00D-09 XBig12= 3.85D+02 8.68D+00. AX will form 72 AO Fock derivatives at one time. 261 vectors produced by pass 1 Test12= 1.54D-13 1.00D-09 XBig12= 8.77D+01 1.51D+00. 261 vectors produced by pass 2 Test12= 1.54D-13 1.00D-09 XBig12= 5.44D+00 2.99D-01. 261 vectors produced by pass 3 Test12= 1.54D-13 1.00D-09 XBig12= 8.89D-02 2.77D-02. 261 vectors produced by pass 4 Test12= 1.54D-13 1.00D-09 XBig12= 9.03D-04 2.11D-03. 261 vectors produced by pass 5 Test12= 1.54D-13 1.00D-09 XBig12= 7.30D-06 1.98D-04. 244 vectors produced by pass 6 Test12= 1.54D-13 1.00D-09 XBig12= 5.57D-08 1.61D-05. 118 vectors produced by pass 7 Test12= 1.54D-13 1.00D-09 XBig12= 3.49D-10 1.39D-06. 19 vectors produced by pass 8 Test12= 1.54D-13 1.00D-09 XBig12= 2.12D-12 9.46D-08. 3 vectors produced by pass 9 Test12= 1.54D-13 1.00D-09 XBig12= 1.41D-14 9.82D-09. 1 vectors produced by pass 10 Test12= 1.54D-13 1.00D-09 XBig12= 3.24D-16 1.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 1954 with 264 vectors. Isotropic polarizability for W= 0.000000 757.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -235.75584-101.60947 -27.53357 -23.61939 -23.60185 Alpha occ. eigenvalues -- -23.58381 -19.32030 -19.25653 -19.25595 -14.48656 Alpha occ. eigenvalues -- -14.48017 -10.37330 -10.36655 -10.36502 -10.36367 Alpha occ. eigenvalues -- -10.34070 -10.33604 -10.33600 -10.33519 -10.31814 Alpha occ. eigenvalues -- -10.31192 -10.30911 -10.30881 -10.30733 -10.30612 Alpha occ. eigenvalues -- -10.30426 -10.30405 -10.30388 -10.30201 -10.30198 Alpha occ. eigenvalues -- -10.30197 -10.30096 -10.29918 -10.29915 -10.29619 Alpha occ. eigenvalues -- -10.29444 -10.29252 -10.28894 -10.28756 -10.28607 Alpha occ. eigenvalues -- -10.28530 -10.26841 -10.26735 -10.26589 -10.26203 Alpha occ. eigenvalues -- -10.25975 -10.25826 -9.47775 -7.22066 -7.22060 Alpha occ. eigenvalues -- -7.22054 -3.34430 -2.22943 -2.19353 -2.16516 Alpha occ. eigenvalues -- -1.14047 -1.13453 -1.08702 -1.07936 -1.06187 Alpha occ. eigenvalues -- -0.98827 -0.97411 -0.96942 -0.95136 -0.92694 Alpha occ. eigenvalues -- -0.92403 -0.91946 -0.88891 -0.87796 -0.86910 Alpha occ. eigenvalues -- -0.85381 -0.84846 -0.84764 -0.83698 -0.83562 Alpha occ. eigenvalues -- -0.79452 -0.78744 -0.78465 -0.78160 -0.77712 Alpha occ. eigenvalues -- -0.76919 -0.76538 -0.74997 -0.72722 -0.72338 Alpha occ. eigenvalues -- -0.72060 -0.72007 -0.71169 -0.68106 -0.67939 Alpha occ. eigenvalues -- -0.67233 -0.66049 -0.65526 -0.64430 -0.63068 Alpha occ. eigenvalues -- -0.62853 -0.61094 -0.60949 -0.60240 -0.59449 Alpha occ. eigenvalues -- -0.59033 -0.57515 -0.57183 -0.56973 -0.56400 Alpha occ. eigenvalues -- -0.56355 -0.55824 -0.55683 -0.55245 -0.55068 Alpha occ. eigenvalues -- -0.54490 -0.54223 -0.53784 -0.53476 -0.53246 Alpha occ. eigenvalues -- -0.52729 -0.52462 -0.52174 -0.52026 -0.51727 Alpha occ. eigenvalues -- -0.51430 -0.51217 -0.50568 -0.50230 -0.49345 Alpha occ. eigenvalues -- -0.49101 -0.48579 -0.48120 -0.47973 -0.47648 Alpha occ. eigenvalues -- -0.47366 -0.46784 -0.46298 -0.45960 -0.45777 Alpha occ. eigenvalues -- -0.45720 -0.45342 -0.45211 -0.45026 -0.44938 Alpha occ. eigenvalues -- -0.44783 -0.44412 -0.44184 -0.43844 -0.43600 Alpha occ. eigenvalues -- -0.43356 -0.43087 -0.42704 -0.42347 -0.41961 Alpha occ. eigenvalues -- -0.41585 -0.41166 -0.41029 -0.40909 -0.40450 Alpha occ. eigenvalues -- -0.39864 -0.39151 -0.39042 -0.38232 -0.37338 Alpha occ. eigenvalues -- -0.35073 -0.33842 -0.33667 -0.33212 -0.32727 Alpha occ. eigenvalues -- -0.32717 -0.32418 -0.30424 -0.30058 -0.29186 Alpha virt. eigenvalues -- -0.08553 -0.04634 -0.01583 -0.00342 0.00898 Alpha virt. eigenvalues -- 0.03998 0.04432 0.05369 0.06333 0.06593 Alpha virt. eigenvalues -- 0.09795 0.10087 0.10559 0.11209 0.11888 Alpha virt. eigenvalues -- 0.12319 0.12684 0.13119 0.13265 0.13397 Alpha virt. eigenvalues -- 0.14200 0.14384 0.14751 0.15032 0.15551 Alpha virt. eigenvalues -- 0.16206 0.16428 0.17008 0.17277 0.17722 Alpha virt. eigenvalues -- 0.18028 0.18122 0.18301 0.18727 0.18903 Alpha virt. eigenvalues -- 0.19507 0.19537 0.20187 0.20284 0.20590 Alpha virt. eigenvalues -- 0.20710 0.21068 0.21328 0.21637 0.21736 Alpha virt. eigenvalues -- 0.22072 0.22272 0.22566 0.22846 0.23138 Alpha virt. eigenvalues -- 0.23669 0.24039 0.24265 0.24303 0.24937 Alpha virt. eigenvalues -- 0.24995 0.25395 0.25719 0.26309 0.26614 Alpha virt. eigenvalues -- 0.26765 0.27252 0.27529 0.27651 0.28092 Alpha virt. eigenvalues -- 0.28291 0.28851 0.29158 0.29744 0.29876 Alpha virt. eigenvalues -- 0.30280 0.30862 0.31278 0.31511 0.31728 Alpha virt. eigenvalues -- 0.32314 0.32400 0.32548 0.33273 0.33577 Alpha virt. eigenvalues -- 0.33811 0.34247 0.34410 0.34799 0.35429 Alpha virt. eigenvalues -- 0.35624 0.35865 0.36277 0.36762 0.37115 Alpha virt. eigenvalues -- 0.37127 0.37589 0.37783 0.37887 0.38908 Alpha virt. eigenvalues -- 0.39159 0.39558 0.39738 0.40110 0.40434 Alpha virt. eigenvalues -- 0.41380 0.41688 0.41880 0.42095 0.42418 Alpha virt. eigenvalues -- 0.42566 0.42924 0.43160 0.43293 0.44289 Alpha virt. eigenvalues -- 0.44480 0.44832 0.45193 0.45412 0.45512 Alpha virt. eigenvalues -- 0.46175 0.46267 0.46568 0.46777 0.46984 Alpha virt. eigenvalues -- 0.47240 0.47327 0.47930 0.47972 0.48352 Alpha virt. eigenvalues -- 0.48970 0.49134 0.49317 0.49577 0.50006 Alpha virt. eigenvalues -- 0.50518 0.50882 0.50995 0.51284 0.51923 Alpha virt. eigenvalues -- 0.52160 0.52248 0.52374 0.52933 0.53316 Alpha virt. eigenvalues -- 0.53567 0.53957 0.54591 0.54842 0.55709 Alpha virt. eigenvalues -- 0.56053 0.56657 0.56962 0.57301 0.57560 Alpha virt. eigenvalues -- 0.57691 0.58291 0.58521 0.58965 0.59173 Alpha virt. eigenvalues -- 0.59673 0.59797 0.60080 0.60475 0.60793 Alpha virt. eigenvalues -- 0.61496 0.61771 0.61899 0.62555 0.62875 Alpha virt. eigenvalues -- 0.62909 0.63316 0.63922 0.64261 0.64502 Alpha virt. eigenvalues -- 0.64784 0.65104 0.65247 0.65662 0.65806 Alpha virt. eigenvalues -- 0.66054 0.66211 0.66335 0.66820 0.67058 Alpha virt. eigenvalues -- 0.67185 0.67452 0.67635 0.67913 0.68032 Alpha virt. eigenvalues -- 0.68313 0.68562 0.68791 0.68986 0.69031 Alpha virt. eigenvalues -- 0.69165 0.69449 0.69510 0.69697 0.69878 Alpha virt. eigenvalues -- 0.70078 0.70363 0.70514 0.70872 0.71197 Alpha virt. eigenvalues -- 0.71401 0.71685 0.72050 0.72260 0.72309 Alpha virt. eigenvalues -- 0.72403 0.72660 0.73099 0.73440 0.73740 Alpha virt. eigenvalues -- 0.74243 0.74532 0.74630 0.75046 0.75250 Alpha virt. eigenvalues -- 0.75417 0.75489 0.75956 0.76206 0.76829 Alpha virt. eigenvalues -- 0.77111 0.77293 0.77601 0.78205 0.78415 Alpha virt. eigenvalues -- 0.78690 0.79091 0.79436 0.79606 0.79931 Alpha virt. eigenvalues -- 0.80450 0.80575 0.81302 0.81806 0.82148 Alpha virt. eigenvalues -- 0.82718 0.83196 0.83356 0.83920 0.84290 Alpha virt. eigenvalues -- 0.84845 0.85580 0.85987 0.86173 0.86570 Alpha virt. eigenvalues -- 0.86993 0.87491 0.88552 0.88836 0.89296 Alpha virt. eigenvalues -- 0.89819 0.90206 0.90667 0.90977 0.91157 Alpha virt. eigenvalues -- 0.91283 0.92369 0.92545 0.93070 0.94100 Alpha virt. eigenvalues -- 0.94437 0.94845 0.96022 0.96320 0.96912 Alpha virt. eigenvalues -- 0.97112 0.97610 0.98371 0.98916 0.99519 Alpha virt. eigenvalues -- 1.00163 1.00307 1.00715 1.01325 1.01820 Alpha virt. eigenvalues -- 1.02224 1.02906 1.03056 1.03865 1.04235 Alpha virt. eigenvalues -- 1.04392 1.04780 1.05007 1.05196 1.05439 Alpha virt. eigenvalues -- 1.05816 1.06128 1.06255 1.06962 1.07446 Alpha virt. eigenvalues -- 1.07557 1.07829 1.08444 1.08626 1.09466 Alpha virt. eigenvalues -- 1.09950 1.11041 1.11632 1.11886 1.12054 Alpha virt. eigenvalues -- 1.12648 1.13716 1.14128 1.14383 1.15196 Alpha virt. eigenvalues -- 1.16182 1.16257 1.16802 1.17441 1.17444 Alpha virt. eigenvalues -- 1.18172 1.18547 1.19243 1.19477 1.19764 Alpha virt. eigenvalues -- 1.20091 1.21165 1.21304 1.21699 1.21979 Alpha virt. eigenvalues -- 1.22560 1.23470 1.23820 1.24369 1.25026 Alpha virt. eigenvalues -- 1.25535 1.26302 1.26828 1.27342 1.27892 Alpha virt. eigenvalues -- 1.28830 1.30108 1.30577 1.30833 1.31271 Alpha virt. eigenvalues -- 1.32074 1.32370 1.32861 1.33533 1.34338 Alpha virt. eigenvalues -- 1.34435 1.34835 1.35481 1.35707 1.36797 Alpha virt. eigenvalues -- 1.38371 1.39647 1.40283 1.41495 1.42599 Alpha virt. eigenvalues -- 1.43723 1.44276 1.45320 1.46078 1.46489 Alpha virt. eigenvalues -- 1.47103 1.47298 1.47393 1.48068 1.48564 Alpha virt. eigenvalues -- 1.48890 1.49598 1.49982 1.50877 1.51980 Alpha virt. eigenvalues -- 1.52266 1.52542 1.52797 1.53359 1.53636 Alpha virt. eigenvalues -- 1.53850 1.54147 1.54317 1.54491 1.55178 Alpha virt. eigenvalues -- 1.55646 1.55750 1.56193 1.56588 1.57040 Alpha virt. eigenvalues -- 1.57302 1.57365 1.57637 1.57871 1.58166 Alpha virt. eigenvalues -- 1.58503 1.58660 1.59078 1.59381 1.59835 Alpha virt. eigenvalues -- 1.60008 1.60272 1.60337 1.60512 1.60827 Alpha virt. eigenvalues -- 1.61041 1.61352 1.61419 1.61548 1.62247 Alpha virt. eigenvalues -- 1.62536 1.62794 1.63201 1.63915 1.64104 Alpha virt. eigenvalues -- 1.64640 1.65180 1.65251 1.65650 1.66262 Alpha virt. eigenvalues -- 1.66662 1.67026 1.67287 1.67808 1.68028 Alpha virt. eigenvalues -- 1.68585 1.69447 1.69715 1.69896 1.70217 Alpha virt. eigenvalues -- 1.70605 1.70657 1.71144 1.71512 1.72209 Alpha virt. eigenvalues -- 1.72472 1.72857 1.73339 1.73618 1.73940 Alpha virt. eigenvalues -- 1.74314 1.74603 1.75128 1.75520 1.75705 Alpha virt. eigenvalues -- 1.75991 1.76314 1.76932 1.77403 1.77913 Alpha virt. eigenvalues -- 1.78110 1.78761 1.79037 1.79463 1.80004 Alpha virt. eigenvalues -- 1.80553 1.80736 1.80975 1.81222 1.81883 Alpha virt. eigenvalues -- 1.81991 1.82203 1.82376 1.82740 1.83121 Alpha virt. eigenvalues -- 1.83594 1.83885 1.84234 1.84613 1.85269 Alpha virt. eigenvalues -- 1.85477 1.85632 1.86145 1.86493 1.87047 Alpha virt. eigenvalues -- 1.87287 1.87499 1.88259 1.88349 1.89261 Alpha virt. eigenvalues -- 1.89751 1.90109 1.90599 1.90834 1.91269 Alpha virt. eigenvalues -- 1.91743 1.92489 1.92709 1.92910 1.93712 Alpha virt. eigenvalues -- 1.94193 1.94394 1.94625 1.94721 1.96011 Alpha virt. eigenvalues -- 1.96195 1.96588 1.96856 1.97759 1.97945 Alpha virt. eigenvalues -- 1.98451 1.98565 1.99012 1.99053 1.99511 Alpha virt. eigenvalues -- 2.00447 2.00561 2.00781 2.01093 2.01672 Alpha virt. eigenvalues -- 2.02371 2.02704 2.02889 2.03395 2.03741 Alpha virt. eigenvalues -- 2.04004 2.04148 2.04608 2.04792 2.05261 Alpha virt. eigenvalues -- 2.05575 2.06105 2.06588 2.07550 2.08222 Alpha virt. eigenvalues -- 2.08337 2.08795 2.09516 2.10234 2.10601 Alpha virt. eigenvalues -- 2.10835 2.11208 2.12517 2.12837 2.13677 Alpha virt. eigenvalues -- 2.14861 2.15587 2.16045 2.16416 2.16961 Alpha virt. eigenvalues -- 2.17374 2.18346 2.18466 2.18882 2.19243 Alpha virt. eigenvalues -- 2.20368 2.20498 2.20974 2.21676 2.22153 Alpha virt. eigenvalues -- 2.22869 2.22907 2.23924 2.24622 2.25351 Alpha virt. eigenvalues -- 2.26088 2.26922 2.27213 2.28131 2.28448 Alpha virt. eigenvalues -- 2.28899 2.29988 2.30494 2.30665 2.31387 Alpha virt. eigenvalues -- 2.31742 2.32028 2.32387 2.32753 2.32960 Alpha virt. eigenvalues -- 2.34022 2.34280 2.34993 2.35677 2.36265 Alpha virt. eigenvalues -- 2.36603 2.37129 2.38265 2.38419 2.39484 Alpha virt. eigenvalues -- 2.39872 2.40278 2.40549 2.40713 2.41191 Alpha virt. eigenvalues -- 2.41967 2.42393 2.43636 2.43873 2.44681 Alpha virt. eigenvalues -- 2.44790 2.45903 2.45985 2.46374 2.47134 Alpha virt. eigenvalues -- 2.47605 2.47818 2.48422 2.48706 2.49145 Alpha virt. eigenvalues -- 2.49848 2.50301 2.50585 2.51477 2.51865 Alpha virt. eigenvalues -- 2.52385 2.52829 2.53768 2.54470 2.55443 Alpha virt. eigenvalues -- 2.56093 2.56504 2.57086 2.57434 2.57800 Alpha virt. eigenvalues -- 2.58062 2.59108 2.59437 2.59893 2.60550 Alpha virt. eigenvalues -- 2.60726 2.61489 2.61642 2.61899 2.62474 Alpha virt. eigenvalues -- 2.62937 2.63591 2.63946 2.64168 2.64677 Alpha virt. eigenvalues -- 2.65012 2.65486 2.65746 2.66887 2.67216 Alpha virt. eigenvalues -- 2.67432 2.67816 2.68255 2.68551 2.69145 Alpha virt. eigenvalues -- 2.69398 2.69476 2.69968 2.70215 2.70463 Alpha virt. eigenvalues -- 2.71024 2.71128 2.71554 2.72324 2.73012 Alpha virt. eigenvalues -- 2.73169 2.73946 2.74187 2.74396 2.75100 Alpha virt. eigenvalues -- 2.75450 2.75695 2.76303 2.76866 2.77034 Alpha virt. eigenvalues -- 2.77619 2.78002 2.78770 2.78890 2.79317 Alpha virt. eigenvalues -- 2.79396 2.79931 2.79979 2.80724 2.81128 Alpha virt. eigenvalues -- 2.81356 2.81677 2.82032 2.82479 2.82964 Alpha virt. eigenvalues -- 2.83570 2.83972 2.84246 2.84974 2.85603 Alpha virt. eigenvalues -- 2.86258 2.86553 2.86852 2.87081 2.87561 Alpha virt. eigenvalues -- 2.88468 2.88744 2.89039 2.89173 2.89901 Alpha virt. eigenvalues -- 2.90528 2.90739 2.91219 2.91781 2.92237 Alpha virt. eigenvalues -- 2.92469 2.93048 2.93403 2.93635 2.93981 Alpha virt. eigenvalues -- 2.94695 2.95547 2.96383 2.96512 2.97342 Alpha virt. eigenvalues -- 2.97884 2.98739 2.99396 2.99638 3.00296 Alpha virt. eigenvalues -- 3.00680 3.01426 3.01738 3.02320 3.03116 Alpha virt. eigenvalues -- 3.03269 3.04536 3.05338 3.06518 3.07180 Alpha virt. eigenvalues -- 3.08014 3.08291 3.08718 3.09581 3.10833 Alpha virt. eigenvalues -- 3.11537 3.12373 3.14021 3.14496 3.15609 Alpha virt. eigenvalues -- 3.16383 3.17364 3.18168 3.18311 3.19521 Alpha virt. eigenvalues -- 3.20061 3.20379 3.20809 3.21019 3.22392 Alpha virt. eigenvalues -- 3.22945 3.24161 3.25251 3.27508 3.27954 Alpha virt. eigenvalues -- 3.28459 3.29641 3.30683 3.31482 3.32419 Alpha virt. eigenvalues -- 3.33480 3.33837 3.34432 3.35220 3.35546 Alpha virt. eigenvalues -- 3.36470 3.37161 3.37809 3.38929 3.41106 Alpha virt. eigenvalues -- 3.42342 3.43562 3.45940 3.46058 3.46395 Alpha virt. eigenvalues -- 3.47316 3.49631 3.51733 3.51940 3.53745 Alpha virt. eigenvalues -- 3.55070 3.57288 3.59859 3.60375 3.61936 Alpha virt. eigenvalues -- 3.63351 3.63914 3.64837 3.66385 3.67155 Alpha virt. eigenvalues -- 3.70548 3.72235 3.74834 3.75079 3.77495 Alpha virt. eigenvalues -- 3.78311 3.79142 3.80046 3.82725 3.84362 Alpha virt. eigenvalues -- 3.86288 3.87792 3.87874 3.88462 3.88654 Alpha virt. eigenvalues -- 3.89229 3.89353 3.89718 3.90220 3.90682 Alpha virt. eigenvalues -- 3.91381 3.91812 3.91957 3.92678 3.94602 Alpha virt. eigenvalues -- 3.95533 3.96661 3.96868 3.98932 4.00412 Alpha virt. eigenvalues -- 4.01424 4.02346 4.08892 4.11014 4.13330 Alpha virt. eigenvalues -- 4.14139 4.15698 4.18228 4.19356 4.20265 Alpha virt. eigenvalues -- 4.22688 4.23067 4.23330 4.25418 4.28863 Alpha virt. eigenvalues -- 4.34189 4.35189 4.36175 4.36726 4.38483 Alpha virt. eigenvalues -- 4.39522 4.40514 4.43397 4.45713 4.48150 Alpha virt. eigenvalues -- 4.52761 4.54011 4.54733 4.56800 4.58132 Alpha virt. eigenvalues -- 4.92012 4.92804 4.93059 5.00455 5.08823 Alpha virt. eigenvalues -- 5.13306 5.14312 5.17739 5.24827 5.36347 Alpha virt. eigenvalues -- 5.38534 5.49038 5.50083 5.55944 5.61481 Alpha virt. eigenvalues -- 5.72543 5.76613 5.77547 6.14857 7.65005 Alpha virt. eigenvalues -- 7.70747 7.80728 9.64644 23.65699 23.66460 Alpha virt. eigenvalues -- 23.69373 23.70056 23.91297 23.91612 23.93612 Alpha virt. eigenvalues -- 23.93999 23.95399 24.01226 24.01630 24.02620 Alpha virt. eigenvalues -- 24.03066 24.03382 24.03746 24.05676 24.05782 Alpha virt. eigenvalues -- 24.06374 24.07604 24.07875 24.08404 24.08891 Alpha virt. eigenvalues -- 24.09470 24.09651 24.10120 24.11998 24.13097 Alpha virt. eigenvalues -- 24.14763 24.15416 24.17217 24.18749 24.22839 Alpha virt. eigenvalues -- 24.23256 24.23531 24.31926 24.32628 24.32908 Alpha virt. eigenvalues -- 25.67855 25.75639 25.77082 31.05069 31.09031 Alpha virt. eigenvalues -- 31.11933 35.73995 35.76256 49.92943 50.12774 Alpha virt. eigenvalues -- 50.15599 134.41164 215.66704 713.79427 Condensed to atoms (all electrons): Mulliken charges: 1 1 Mn 1.507561 2 Cl -0.975593 3 O -0.589416 4 O -0.584425 5 N -0.589457 6 N -0.607072 7 C 0.313086 8 C -0.058219 9 C -0.087902 10 H 0.135909 11 C -0.135021 12 C -0.066149 13 H 0.129865 14 C -0.215508 15 C 0.277881 16 H 0.160602 17 C 0.031351 18 H 0.195380 19 C -0.249729 20 H 0.151178 21 H 0.147362 22 C -0.237416 23 H 0.133494 24 H 0.141226 25 C -0.236249 26 H 0.141939 27 H 0.133179 28 C -0.273672 29 H 0.155558 30 H 0.150922 31 C -0.029392 32 H 0.182537 33 C 0.312131 34 H 0.170415 35 C -0.179277 36 C -0.069518 37 H 0.130263 38 C -0.118629 39 C -0.090669 40 H 0.138112 41 C -0.033147 42 C 0.284407 43 O -0.446898 44 H 0.125595 45 H 0.125468 46 C -0.061303 47 C -0.136366 48 C -0.073292 49 C -0.114438 50 C -0.081254 51 C -0.118033 52 H 0.149436 53 C -0.107716 54 H 0.147022 55 C -0.089230 56 H 0.143581 57 H 0.137293 58 H 0.142240 59 C -0.243209 60 C -0.240906 61 C -0.303945 62 H 0.125685 63 H 0.143091 64 H 0.124772 65 C -0.286801 66 H 0.146542 67 H 0.116006 68 H 0.113879 69 C -0.295567 70 H 0.113085 71 H 0.152126 72 H 0.115038 73 C -0.280799 74 H 0.136721 75 H 0.115776 76 H 0.119334 77 C -0.317484 78 H 0.127870 79 H 0.128864 80 H 0.130306 81 C -0.314284 82 H 0.128917 83 H 0.126148 84 H 0.127059 85 H 0.191039 86 H 0.173988 87 H 0.186745 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Mn 1.507561 2 Cl -0.975593 3 O -0.589416 4 O -0.584425 5 N -0.589457 6 N -0.607072 7 C 0.313086 8 C -0.058219 9 C 0.048008 11 C -0.009553 12 C 0.063715 14 C -0.215508 15 C 0.438483 17 C 0.226731 19 C 0.048811 22 C 0.037304 25 C 0.038869 28 C 0.032808 31 C 0.153144 33 C 0.482547 35 C -0.179277 36 C 0.060745 38 C 0.006966 39 C 0.047443 41 C -0.033147 42 C 0.284407 43 O -0.446898 46 C 0.112686 47 C 0.241418 48 C -0.073292 49 C 0.034998 50 C 0.065768 51 C 0.025548 53 C 0.029577 55 C 0.053010 59 C -0.243209 60 C -0.240906 61 C 0.089603 65 C 0.089625 69 C 0.084682 73 C 0.091032 77 C 0.069556 81 C 0.067839 APT charges: 1 1 Mn 1.546802 2 Cl -1.022758 3 O -1.650029 4 O -0.646569 5 N -1.013226 6 N -0.904767 7 C 1.026473 8 C -0.229518 9 C 0.090382 10 H 0.065182 11 C -0.352239 12 C 0.224036 13 H 0.046369 14 C -0.652455 15 C 1.029526 16 H -0.003116 17 C 0.320647 18 H -0.033315 19 C 0.054695 20 H -0.034092 21 H -0.036375 22 C 0.134331 23 H -0.043405 24 H -0.055659 25 C 0.144224 26 H -0.054382 27 H -0.042321 28 C 0.040285 29 H -0.023571 30 H -0.030816 31 C 0.398392 32 H -0.067556 33 C 0.974228 34 H 0.068610 35 C -0.620197 36 C 0.171176 37 H 0.063676 38 C -0.290952 39 C 0.134735 40 H 0.071415 41 C -0.168048 42 C 0.618425 43 O 0.673118 44 H 0.039317 45 H 0.028410 46 C 0.962812 47 C -1.318801 48 C -0.558217 49 C 0.052138 50 C 0.121417 51 C -0.265729 52 H 0.093813 53 C -0.094119 54 H 0.082623 55 C 0.065156 56 H 0.054745 57 H 0.050170 58 H 0.053151 59 C 0.212608 60 C 0.209216 61 C -0.014701 62 H -0.029571 63 H 0.013874 64 H -0.016862 65 C -0.013441 66 H 0.061163 67 H -0.030340 68 H -0.030361 69 C 0.003297 70 H -0.040171 71 H 0.040249 72 H -0.030112 73 C 0.007799 74 H 0.033888 75 H -0.040182 76 H -0.033102 77 C 0.051849 78 H -0.027864 79 H -0.022924 80 H -0.023334 81 C 0.052237 82 H -0.023103 83 H -0.030984 84 H -0.029645 85 H 0.176922 86 H 0.163780 87 H 0.121564 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Mn 1.546802 2 Cl -1.022758 3 O -1.650029 4 O -0.646569 5 N -1.013226 6 N -0.904767 7 C 1.026473 8 C -0.229518 9 C 0.155565 11 C -0.323829 12 C 0.270405 14 C -0.652455 15 C 1.026411 17 C 0.287332 19 C -0.015772 22 C 0.035266 25 C 0.047521 28 C -0.014102 31 C 0.330837 33 C 1.042838 35 C -0.620197 36 C 0.234853 38 C -0.251634 39 C 0.206150 41 C -0.168048 42 C 0.618425 43 O 0.673118 46 C 1.126592 47 C -1.020315 48 C -0.558217 49 C 0.145951 50 C 0.204040 51 C -0.210984 53 C -0.043949 55 C 0.118307 59 C 0.212608 60 C 0.209216 61 C -0.047260 65 C -0.012978 69 C -0.026737 73 C -0.031596 77 C -0.022274 81 C -0.031494 Electronic spatial extent (au): = 21230.1942 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 9.9168 Y= 4.0472 Z= -17.2733 Tot= 20.3246 Quadrupole moment (field-independent basis, Debye-Ang): XX= -217.3621 YY= -218.9423 ZZ= -323.4622 XY= -1.0756 XZ= 16.2731 YZ= -10.0156 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 35.8934 YY= 34.3133 ZZ= -70.2067 XY= -1.0756 XZ= 16.2731 YZ= -10.0156 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 105.1515 YYY= 147.6316 ZZZ= -256.9380 XYY= 25.3411 XXY= 40.4782 XXZ= -25.5267 XZZ= 47.7377 YZZ= -31.1845 YYZ= -7.1558 XYZ= 1.6132 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12322.4799 YYYY= -10293.2012 ZZZZ= -4763.7346 XXXY= -131.8534 XXXZ= 310.2819 YYYX= -112.6044 YYYZ= -11.8858 ZZZX= 201.0889 ZZZY= -185.1325 XXYY= -3822.6799 XXZZ= -3093.9200 YYZZ= -2557.4651 XXYZ= -101.1405 YYXZ= 59.0302 ZZXY= 53.9641 N-N= 6.786114673771D+03 E-N=-2.143637041912D+04 KE= 3.335623192794D+03 Exact polarizability: 979.061 -77.604 747.449 -1.154 -1.573 547.101 Approx polarizability: 662.434 -37.904 584.940 26.903 -2.641 469.465 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -595.1070 -8.1825 -5.3825 -0.0024 -0.0016 0.0023 Low frequencies --- 4.0297 13.2382 15.9020 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 793.1907879 1169.9421322 404.2371787 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 -- -595.1069 13.0859 15.5342 Red. masses -- 11.1730 4.7130 4.6905 Frc consts -- 2.3314 0.0005 0.0007 IR Inten -- 3688.9262 1.2966 1.3573 Atom AN X Y Z X Y Z X Y Z 1 25 0.01 0.02 -0.03 0.00 -0.02 0.03 0.00 0.02 0.02 2 17 0.00 0.00 0.00 0.02 0.05 0.03 0.05 0.03 0.02 3 8 0.01 0.01 0.00 -0.01 0.00 0.04 0.00 0.00 0.02 4 8 -0.08 0.08 0.10 -0.01 -0.03 0.05 0.01 0.02 0.02 5 7 0.01 -0.04 0.08 0.02 -0.01 0.01 -0.01 0.01 0.05 6 7 -0.02 -0.01 0.00 0.01 -0.03 0.02 0.00 0.03 0.00 7 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 8 6 0.01 0.00 0.00 0.01 0.01 -0.04 0.02 -0.01 -0.05 9 6 0.01 0.00 0.00 0.02 0.02 -0.06 0.02 -0.01 -0.06 10 1 0.01 0.00 0.00 0.02 0.02 -0.09 0.03 -0.01 -0.10 11 6 0.01 0.00 0.00 0.03 0.02 -0.04 0.01 0.00 -0.02 12 6 0.00 0.01 0.00 0.03 0.02 -0.01 -0.01 0.00 0.03 13 1 0.00 0.00 0.00 0.04 0.02 -0.01 -0.01 0.00 0.05 14 6 0.00 0.00 0.00 0.02 0.01 0.00 -0.01 0.00 0.03 15 6 0.00 -0.03 -0.01 0.02 0.00 0.01 -0.02 0.00 0.06 16 1 0.07 -0.01 -0.09 0.03 0.00 0.01 -0.02 0.00 0.08 17 6 0.01 0.00 0.02 0.03 -0.02 0.01 -0.01 0.01 0.05 18 1 0.03 0.01 0.02 0.03 -0.01 0.01 0.01 -0.01 0.05 19 6 -0.01 -0.01 0.00 0.04 -0.01 0.00 -0.04 0.01 0.08 20 1 0.00 -0.01 0.00 0.04 -0.01 0.00 -0.03 -0.01 0.11 21 1 -0.01 -0.01 0.00 0.04 -0.02 0.00 -0.06 0.03 0.09 22 6 0.00 -0.01 0.00 0.05 -0.02 0.00 -0.03 0.01 0.07 23 1 0.00 0.00 0.00 0.05 -0.02 0.00 -0.01 -0.01 0.07 24 1 -0.01 -0.01 -0.01 0.06 -0.02 0.00 -0.05 0.02 0.10 25 6 0.00 0.00 0.00 0.04 -0.03 0.00 -0.04 0.04 0.03 26 1 0.00 -0.01 0.00 0.05 -0.04 0.00 -0.04 0.04 0.02 27 1 0.00 0.00 0.00 0.05 -0.04 0.00 -0.07 0.06 0.03 28 6 0.00 -0.01 0.00 0.03 -0.03 0.01 -0.01 0.04 0.00 29 1 0.00 -0.01 -0.01 0.03 -0.04 0.01 -0.02 0.05 -0.03 30 1 0.00 -0.01 0.00 0.03 -0.03 0.01 0.01 0.02 0.00 31 6 0.00 0.00 0.00 0.03 -0.03 0.01 -0.02 0.03 0.02 32 1 0.00 0.00 0.00 0.03 -0.03 0.01 -0.05 0.04 0.02 33 6 -0.01 -0.02 0.00 0.02 -0.03 0.00 0.02 0.04 -0.03 34 1 -0.03 0.00 -0.02 0.02 -0.04 -0.01 0.02 0.04 -0.05 35 6 0.00 0.00 0.01 0.01 -0.03 0.01 0.03 0.04 -0.03 36 6 0.00 0.00 0.00 0.01 -0.04 0.00 0.04 0.05 -0.05 37 1 0.01 0.00 -0.01 0.02 -0.04 -0.02 0.05 0.05 -0.08 38 6 0.00 0.00 0.00 0.01 -0.04 0.00 0.05 0.05 -0.04 39 6 -0.01 0.01 -0.01 0.00 -0.04 0.02 0.04 0.05 0.01 40 1 -0.01 0.01 -0.01 -0.01 -0.04 0.02 0.04 0.05 0.02 41 6 -0.02 0.02 -0.01 -0.01 -0.03 0.04 0.02 0.04 0.03 42 6 0.00 0.02 0.02 -0.01 -0.03 0.03 0.02 0.03 0.00 43 8 -0.19 0.22 0.41 0.00 -0.05 0.03 -0.02 0.03 0.02 44 1 -0.01 0.00 0.00 0.01 -0.05 -0.02 0.06 0.06 -0.05 45 1 0.01 0.00 0.00 0.04 0.03 -0.06 0.01 0.00 -0.02 46 6 -0.04 -0.06 -0.17 -0.02 -0.05 0.05 -0.08 -0.02 -0.01 47 6 0.28 -0.43 -0.48 -0.08 -0.12 0.06 -0.06 0.02 0.01 48 6 0.04 0.01 -0.02 -0.03 0.03 -0.01 -0.06 -0.07 -0.02 49 6 0.01 -0.03 0.00 -0.10 0.05 -0.09 -0.02 -0.08 0.00 50 6 0.00 0.03 -0.02 0.03 0.10 0.01 -0.08 -0.11 -0.06 51 6 0.02 -0.01 0.01 -0.12 0.13 -0.14 0.00 -0.13 -0.01 52 1 0.01 -0.02 0.01 -0.15 -0.01 -0.11 0.00 -0.05 0.03 53 6 0.01 0.02 0.00 0.02 0.18 -0.04 -0.07 -0.16 -0.07 54 1 -0.01 0.02 -0.01 0.08 0.09 0.07 -0.12 -0.10 -0.07 55 6 0.02 0.01 0.01 -0.06 0.20 -0.12 -0.02 -0.17 -0.05 56 1 0.01 0.00 0.01 -0.17 0.14 -0.19 0.04 -0.14 0.01 57 1 0.00 0.01 0.01 0.06 0.24 -0.03 -0.09 -0.19 -0.09 58 1 0.02 0.01 0.02 -0.06 0.27 -0.16 -0.01 -0.21 -0.06 59 6 -0.01 0.00 0.00 -0.03 -0.02 0.06 0.02 0.03 0.07 60 6 0.00 0.00 0.00 0.00 0.00 -0.07 0.03 -0.02 -0.11 61 6 0.00 0.00 0.00 -0.02 -0.05 0.06 0.02 -0.01 0.07 62 1 0.00 0.00 0.01 -0.03 -0.04 0.08 0.03 -0.03 0.09 63 1 0.00 0.00 -0.01 -0.01 -0.06 0.04 0.01 -0.03 0.05 64 1 0.00 0.01 0.00 -0.03 -0.08 0.07 0.03 -0.01 0.08 65 6 0.00 0.00 0.00 -0.02 0.00 0.05 0.02 0.06 0.05 66 1 -0.01 0.00 0.01 -0.02 -0.01 0.02 0.01 0.04 0.02 67 1 0.00 0.00 0.00 -0.03 0.00 0.07 0.02 0.05 0.08 68 1 0.00 0.00 0.00 -0.02 0.03 0.05 0.02 0.09 0.05 69 6 0.00 0.00 0.00 0.04 0.03 -0.05 0.08 0.03 -0.09 70 1 0.00 0.00 0.00 0.07 0.05 -0.06 0.12 0.07 -0.09 71 1 0.01 -0.01 -0.01 0.03 0.03 -0.01 0.06 0.04 -0.03 72 1 0.00 0.00 0.00 0.03 0.02 -0.08 0.08 0.02 -0.12 73 6 0.00 0.00 0.00 -0.04 -0.04 -0.07 -0.03 -0.07 -0.10 74 1 0.00 0.00 0.01 -0.05 -0.04 -0.03 -0.05 -0.07 -0.04 75 1 0.00 0.00 0.00 -0.06 -0.05 -0.09 -0.06 -0.11 -0.12 76 1 0.00 0.00 0.00 -0.05 -0.04 -0.09 -0.03 -0.08 -0.14 77 6 0.00 0.00 0.00 -0.04 -0.02 0.09 0.02 0.05 0.11 78 1 0.00 0.00 0.00 -0.05 -0.04 0.09 0.01 0.02 0.12 79 1 0.00 0.00 0.00 -0.03 0.01 0.09 0.03 0.09 0.11 80 1 0.00 0.00 0.00 -0.05 -0.01 0.11 0.01 0.05 0.15 81 6 0.00 0.00 0.00 0.02 0.01 -0.14 0.06 -0.03 -0.19 82 1 0.00 0.00 0.00 0.01 0.00 -0.16 0.07 -0.04 -0.24 83 1 0.00 0.00 0.00 0.00 -0.01 -0.15 0.03 -0.07 -0.21 84 1 0.00 0.00 0.00 0.05 0.04 -0.14 0.10 0.02 -0.20 85 1 0.00 0.19 0.18 -0.15 -0.16 -0.01 -0.04 0.02 0.01 86 1 -0.08 0.06 0.24 0.04 -0.05 0.11 -0.11 -0.01 -0.02 87 1 0.01 -0.07 -0.15 -0.08 -0.17 0.15 -0.07 0.05 0.01 4 5 6 A A A Frequencies -- 21.6478 28.5937 48.7639 Red. masses -- 7.8909 5.9129 10.3252 Frc consts -- 0.0022 0.0028 0.0145 IR Inten -- 12.6631 8.4972 15.5427 Atom AN X Y Z X Y Z X Y Z 1 25 -0.02 -0.02 0.00 0.00 -0.01 0.01 -0.02 -0.01 -0.06 2 17 0.09 0.33 -0.01 0.07 0.21 -0.01 0.42 -0.10 -0.04 3 8 -0.01 -0.02 0.03 0.00 -0.01 0.00 -0.02 -0.02 -0.02 4 8 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 0.01 0.00 -0.08 5 7 -0.01 -0.01 0.01 -0.01 -0.01 -0.01 -0.02 -0.03 0.01 6 7 -0.01 -0.02 -0.01 0.00 -0.01 0.01 -0.01 0.00 -0.08 7 6 -0.02 -0.02 0.05 0.01 -0.01 -0.04 -0.02 -0.02 -0.01 8 6 -0.01 -0.02 0.03 0.01 -0.01 -0.02 -0.03 -0.01 -0.01 9 6 -0.03 -0.01 0.08 0.03 -0.03 -0.10 -0.02 0.00 -0.02 10 1 -0.03 -0.01 0.07 0.03 -0.03 -0.09 -0.03 0.00 -0.02 11 6 -0.05 0.00 0.15 0.05 -0.04 -0.18 -0.02 0.00 -0.01 12 6 -0.05 -0.01 0.15 0.04 -0.03 -0.19 -0.02 -0.01 0.00 13 1 -0.06 0.00 0.20 0.05 -0.04 -0.24 -0.02 -0.01 0.01 14 6 -0.03 -0.01 0.10 0.02 -0.02 -0.11 -0.02 -0.02 0.00 15 6 -0.02 -0.02 0.07 0.01 -0.01 -0.08 -0.02 -0.02 0.02 16 1 -0.02 -0.02 0.10 0.00 -0.01 -0.11 -0.03 -0.03 0.04 17 6 0.00 -0.01 -0.02 -0.03 -0.03 0.04 -0.02 -0.04 0.02 18 1 0.01 0.02 -0.02 -0.05 -0.07 0.03 0.02 -0.09 0.01 19 6 0.02 -0.01 -0.06 -0.03 -0.02 0.09 -0.06 -0.03 0.10 20 1 0.02 0.01 -0.06 -0.05 -0.04 0.08 -0.05 -0.06 0.16 21 1 0.01 -0.04 -0.06 0.00 0.03 0.10 -0.11 0.03 0.11 22 6 0.03 -0.01 -0.09 -0.06 -0.03 0.17 -0.05 -0.04 0.09 23 1 0.03 0.02 -0.08 -0.09 -0.09 0.16 0.01 -0.09 0.09 24 1 0.04 -0.01 -0.11 -0.06 -0.02 0.21 -0.08 -0.03 0.15 25 6 0.02 -0.03 -0.08 -0.04 0.00 0.18 -0.06 0.01 0.00 26 1 0.03 -0.03 -0.10 -0.06 -0.02 0.23 -0.05 0.00 -0.02 27 1 0.02 -0.06 -0.08 -0.01 0.05 0.20 -0.12 0.05 0.00 28 6 0.01 -0.03 -0.04 -0.03 -0.01 0.12 -0.02 0.00 -0.07 29 1 0.00 -0.05 -0.04 -0.02 0.02 0.13 -0.03 0.03 -0.12 30 1 0.01 0.00 -0.04 -0.06 -0.06 0.12 0.03 -0.04 -0.08 31 6 0.00 -0.03 -0.02 -0.01 0.00 0.06 -0.03 0.00 -0.05 32 1 -0.01 -0.04 -0.03 0.02 0.04 0.07 -0.08 0.03 -0.05 33 6 -0.03 -0.02 0.03 0.00 -0.01 0.00 -0.01 0.01 -0.05 34 1 -0.03 -0.03 0.04 0.00 -0.02 0.01 -0.02 0.01 -0.04 35 6 -0.04 -0.03 0.04 0.01 -0.02 -0.02 -0.02 0.01 -0.02 36 6 -0.05 -0.03 0.06 0.01 -0.02 -0.04 -0.06 0.02 0.05 37 1 -0.06 -0.02 0.09 0.02 -0.02 -0.05 -0.06 0.02 0.05 38 6 -0.05 -0.03 0.05 0.02 -0.02 -0.06 -0.09 0.02 0.11 39 6 -0.03 -0.03 0.00 0.02 -0.02 -0.05 -0.09 0.02 0.10 40 1 -0.02 -0.03 -0.02 0.02 -0.02 -0.06 -0.12 0.03 0.16 41 6 -0.01 -0.03 -0.03 0.01 -0.02 -0.03 -0.06 0.02 0.03 42 6 -0.02 -0.03 0.00 0.00 -0.02 -0.02 -0.02 0.01 -0.02 43 8 -0.03 -0.02 0.00 0.01 0.00 0.01 -0.03 -0.02 -0.06 44 1 -0.06 -0.03 0.07 0.03 -0.03 -0.07 -0.12 0.03 0.17 45 1 -0.06 0.00 0.19 0.06 -0.05 -0.24 -0.02 0.00 -0.01 46 6 0.02 0.03 0.00 -0.02 -0.01 -0.01 0.07 0.02 0.00 47 6 0.04 0.04 -0.01 -0.02 0.00 0.00 0.07 0.01 -0.03 48 6 0.02 0.02 0.03 -0.02 -0.01 -0.02 0.06 0.03 0.02 49 6 0.03 0.01 0.05 -0.02 -0.01 0.00 0.06 0.03 0.00 50 6 0.00 0.01 0.05 -0.01 -0.02 -0.04 0.05 0.04 0.06 51 6 0.03 0.00 0.07 -0.02 -0.01 0.00 0.05 0.04 0.02 52 1 0.05 0.02 0.04 -0.03 -0.01 0.02 0.06 0.02 -0.03 53 6 0.00 -0.01 0.08 -0.01 -0.02 -0.05 0.04 0.05 0.08 54 1 -0.01 0.01 0.03 -0.01 -0.02 -0.06 0.05 0.05 0.08 55 6 0.01 -0.01 0.09 -0.02 -0.01 -0.03 0.04 0.05 0.06 56 1 0.04 0.00 0.08 -0.03 -0.01 0.01 0.05 0.04 0.00 57 1 -0.01 -0.02 0.09 -0.01 -0.02 -0.07 0.04 0.06 0.11 58 1 0.01 -0.02 0.11 -0.02 -0.02 -0.03 0.04 0.06 0.07 59 6 0.01 -0.05 -0.08 0.00 -0.02 -0.02 -0.08 0.05 0.03 60 6 0.01 -0.04 -0.06 -0.01 0.00 0.07 -0.05 -0.01 -0.01 61 6 0.04 -0.01 -0.10 -0.02 -0.01 -0.02 -0.04 0.02 0.03 62 1 0.06 -0.02 -0.13 -0.02 -0.01 -0.01 -0.07 0.05 0.03 63 1 0.03 0.00 -0.07 -0.02 -0.01 -0.01 0.00 0.03 -0.01 64 1 0.06 0.03 -0.09 -0.03 -0.01 -0.03 -0.04 -0.02 0.06 65 6 -0.01 -0.10 -0.10 0.01 -0.02 0.00 -0.08 0.10 0.00 66 1 -0.03 -0.10 -0.10 0.01 -0.02 0.01 -0.04 0.11 -0.01 67 1 0.01 -0.11 -0.13 0.01 -0.02 0.01 -0.10 0.12 -0.01 68 1 -0.04 -0.11 -0.10 0.03 -0.02 0.00 -0.10 0.09 0.00 69 6 0.02 0.03 -0.09 -0.03 -0.06 0.09 -0.05 -0.03 0.01 70 1 0.02 0.08 -0.09 -0.05 -0.12 0.09 -0.04 -0.04 0.01 71 1 0.01 0.04 -0.07 -0.03 -0.05 0.04 -0.05 -0.04 0.01 72 1 0.04 0.02 -0.15 -0.03 -0.04 0.15 -0.06 -0.03 0.03 73 6 0.00 -0.12 -0.07 0.02 0.08 0.07 -0.08 0.00 0.00 74 1 -0.01 -0.11 -0.03 0.03 0.08 0.03 -0.08 -0.01 0.01 75 1 -0.01 -0.17 -0.05 0.04 0.13 0.07 -0.08 0.02 -0.02 76 1 0.02 -0.13 -0.13 0.00 0.10 0.13 -0.10 0.00 0.01 77 6 0.03 -0.06 -0.12 0.01 -0.02 -0.03 -0.13 0.05 0.07 78 1 0.05 -0.02 -0.11 0.00 -0.02 -0.05 -0.12 0.02 0.11 79 1 -0.01 -0.09 -0.11 0.02 -0.02 -0.04 -0.16 0.06 0.08 80 1 0.05 -0.07 -0.17 0.01 -0.02 -0.02 -0.14 0.06 0.06 81 6 0.02 -0.04 -0.11 -0.03 0.00 0.14 -0.06 0.00 -0.02 82 1 0.04 -0.05 -0.18 -0.04 0.02 0.22 -0.07 0.00 -0.01 83 1 0.02 -0.09 -0.09 -0.01 0.06 0.12 -0.06 0.01 -0.03 84 1 0.02 0.03 -0.11 -0.04 -0.07 0.14 -0.05 0.00 -0.02 85 1 0.05 0.06 0.03 -0.03 -0.01 -0.01 0.08 0.02 -0.01 86 1 0.02 0.02 -0.03 -0.02 -0.01 -0.01 0.07 0.01 -0.02 87 1 0.05 0.04 -0.06 -0.03 0.00 0.01 0.10 -0.01 -0.08 7 8 9 A A A Frequencies -- 51.8340 64.7468 70.4013 Red. masses -- 5.7444 4.9980 3.7657 Frc consts -- 0.0091 0.0123 0.0110 IR Inten -- 9.3493 5.0546 2.0082 Atom AN X Y Z X Y Z X Y Z 1 25 -0.02 0.01 0.06 -0.03 -0.02 0.06 0.00 -0.01 0.01 2 17 0.13 -0.08 0.09 -0.02 0.03 0.06 -0.07 0.02 0.01 3 8 -0.01 0.03 0.10 -0.04 -0.03 0.04 0.00 -0.01 0.02 4 8 -0.03 0.00 0.05 -0.01 0.00 0.03 0.01 0.00 -0.01 5 7 -0.01 0.02 0.03 -0.03 -0.02 0.07 0.00 -0.02 0.06 6 7 -0.02 0.01 0.04 -0.01 -0.02 0.04 0.01 0.00 -0.03 7 6 0.00 0.02 0.02 -0.03 -0.02 0.02 0.01 -0.01 0.01 8 6 0.02 0.01 -0.02 -0.03 -0.01 -0.02 0.01 0.00 -0.01 9 6 0.05 -0.01 -0.12 -0.01 0.00 -0.08 0.02 0.00 -0.06 10 1 0.06 -0.02 -0.16 -0.01 0.01 -0.12 0.03 0.01 -0.08 11 6 0.06 -0.02 -0.18 0.01 0.00 -0.09 0.04 0.00 -0.07 12 6 0.04 -0.01 -0.13 0.00 -0.01 -0.03 0.03 0.00 -0.02 13 1 0.04 -0.01 -0.18 0.02 -0.01 -0.03 0.03 0.00 -0.02 14 6 0.01 0.01 -0.03 -0.02 -0.02 0.02 0.01 0.00 0.02 15 6 0.00 0.02 -0.01 -0.02 -0.02 0.05 0.01 -0.01 0.06 16 1 0.00 0.03 -0.06 -0.03 -0.02 0.04 0.01 -0.01 0.07 17 6 0.00 0.03 -0.01 -0.02 -0.01 0.04 0.02 -0.03 0.06 18 1 0.01 0.09 0.00 0.01 0.01 0.04 0.08 -0.09 0.05 19 6 0.02 0.02 -0.09 -0.03 -0.02 0.00 -0.02 -0.02 0.16 20 1 0.03 0.05 -0.09 -0.01 -0.01 0.04 0.01 -0.05 0.27 21 1 0.00 -0.04 -0.09 -0.09 -0.06 0.00 -0.13 0.03 0.17 22 6 0.04 0.05 -0.16 0.00 0.01 -0.09 0.03 -0.04 0.08 23 1 0.05 0.12 -0.15 0.05 0.06 -0.09 0.15 -0.09 0.09 24 1 0.05 0.03 -0.23 -0.02 -0.01 -0.13 -0.01 -0.03 0.15 25 6 0.03 0.00 -0.14 -0.03 -0.01 -0.14 -0.01 0.00 -0.09 26 1 0.04 0.02 -0.19 0.00 0.02 -0.21 0.03 0.00 -0.17 27 1 0.02 -0.07 -0.15 -0.08 -0.07 -0.16 -0.14 0.02 -0.10 28 6 0.01 0.01 -0.05 -0.01 0.00 -0.08 0.04 0.00 -0.14 29 1 0.00 -0.02 -0.03 -0.02 -0.01 -0.10 0.00 0.01 -0.24 30 1 0.01 0.08 -0.04 0.04 0.06 -0.07 0.15 -0.01 -0.14 31 6 -0.01 0.00 0.00 -0.03 -0.02 0.00 -0.01 -0.01 -0.04 32 1 -0.01 -0.04 -0.01 -0.08 -0.06 0.00 -0.09 -0.01 -0.05 33 6 -0.02 0.00 0.05 0.01 -0.01 0.00 0.02 0.01 -0.03 34 1 -0.02 0.00 0.06 0.01 0.00 -0.03 0.02 0.01 -0.06 35 6 -0.03 0.00 0.05 0.02 -0.01 -0.03 0.00 0.01 0.02 36 6 -0.02 0.00 0.04 0.05 -0.03 -0.09 -0.03 0.02 0.08 37 1 -0.03 0.01 0.06 0.07 -0.04 -0.11 -0.03 0.03 0.08 38 6 0.00 0.00 0.01 0.06 -0.04 -0.13 -0.05 0.03 0.14 39 6 0.01 -0.01 -0.02 0.03 -0.03 -0.09 -0.04 0.02 0.12 40 1 0.03 -0.01 -0.05 0.03 -0.04 -0.12 -0.05 0.03 0.16 41 6 0.01 -0.01 -0.02 0.00 -0.01 -0.02 -0.01 0.01 0.04 42 6 -0.02 0.00 0.03 0.01 0.00 0.00 0.00 0.00 0.02 43 8 -0.05 0.02 0.06 -0.01 0.01 0.06 -0.03 0.01 0.01 44 1 0.00 0.00 0.01 0.08 -0.05 -0.19 -0.08 0.04 0.20 45 1 0.08 -0.03 -0.26 0.03 0.01 -0.14 0.05 0.01 -0.10 46 6 -0.08 0.03 -0.01 0.08 0.07 0.06 -0.01 0.04 -0.02 47 6 -0.08 0.05 0.01 0.08 0.08 0.06 -0.01 0.05 -0.01 48 6 -0.08 0.02 0.01 0.09 0.05 0.04 0.00 0.02 -0.03 49 6 -0.07 0.02 0.04 0.11 0.05 0.08 0.05 0.00 -0.12 50 6 -0.10 0.00 0.00 0.10 0.02 -0.04 -0.03 0.02 0.03 51 6 -0.08 0.00 0.07 0.13 0.02 0.02 0.06 -0.02 -0.16 52 1 -0.06 0.03 0.05 0.10 0.07 0.15 0.07 0.01 -0.17 53 6 -0.10 -0.01 0.04 0.12 -0.01 -0.10 -0.02 -0.01 0.01 54 1 -0.10 0.00 -0.03 0.08 0.02 -0.06 -0.07 0.03 0.10 55 6 -0.09 -0.02 0.07 0.14 -0.02 -0.07 0.03 -0.02 -0.10 56 1 -0.07 0.00 0.10 0.15 0.01 0.04 0.10 -0.03 -0.24 57 1 -0.11 -0.03 0.03 0.13 -0.04 -0.17 -0.05 -0.01 0.06 58 1 -0.09 -0.03 0.10 0.16 -0.04 -0.12 0.04 -0.04 -0.13 59 6 0.04 -0.03 -0.06 -0.03 0.02 0.01 0.02 -0.01 -0.02 60 6 0.03 0.01 0.01 -0.07 -0.01 -0.01 -0.01 0.00 0.01 61 6 0.03 0.02 -0.06 -0.07 0.03 0.02 0.07 0.03 -0.03 62 1 0.06 -0.01 -0.09 -0.11 0.07 0.04 0.11 0.00 -0.08 63 1 -0.01 0.02 -0.02 -0.02 0.05 0.01 0.05 0.02 -0.02 64 1 0.04 0.08 -0.08 -0.09 -0.02 0.01 0.10 0.08 -0.02 65 6 0.03 -0.10 -0.03 0.00 0.06 0.04 -0.01 -0.05 -0.05 66 1 0.00 -0.10 0.01 0.00 0.06 0.05 -0.01 -0.05 -0.04 67 1 0.05 -0.12 -0.06 -0.02 0.08 0.07 0.00 -0.06 -0.11 68 1 0.03 -0.15 -0.03 0.03 0.06 0.04 -0.06 -0.09 -0.04 69 6 0.05 0.02 0.02 -0.07 -0.04 0.03 -0.02 -0.02 0.01 70 1 0.05 0.00 0.02 -0.03 -0.04 0.02 -0.04 -0.04 0.01 71 1 0.04 0.04 0.02 -0.06 -0.06 0.05 -0.02 -0.02 -0.02 72 1 0.06 0.03 0.04 -0.09 -0.04 0.04 -0.03 -0.02 0.02 73 6 0.02 0.03 0.01 -0.10 -0.01 0.00 0.01 0.02 0.01 74 1 0.02 0.03 0.01 -0.09 -0.04 0.01 0.02 0.01 -0.01 75 1 0.02 0.03 0.00 -0.10 0.02 -0.01 0.02 0.04 0.01 76 1 0.02 0.03 0.02 -0.14 -0.01 0.01 0.00 0.02 0.02 77 6 0.08 -0.05 -0.12 -0.06 0.02 0.01 0.04 -0.02 -0.05 78 1 0.10 0.01 -0.15 -0.09 -0.02 -0.02 0.08 0.03 -0.01 79 1 0.08 -0.09 -0.12 -0.02 0.02 0.00 -0.02 -0.05 -0.03 80 1 0.11 -0.06 -0.16 -0.09 0.04 0.05 0.06 -0.03 -0.12 81 6 0.04 0.00 0.00 -0.08 0.01 -0.03 -0.02 0.01 0.04 82 1 0.04 0.01 0.04 -0.11 0.01 -0.01 -0.04 0.02 0.07 83 1 0.03 0.02 -0.02 -0.09 0.04 -0.05 -0.01 0.05 0.03 84 1 0.06 -0.03 0.00 -0.06 0.00 -0.04 -0.03 -0.01 0.04 85 1 -0.08 0.07 0.04 0.10 0.11 0.10 -0.01 0.06 0.01 86 1 -0.09 0.03 -0.03 0.08 0.06 0.03 -0.02 0.04 -0.02 87 1 -0.09 0.07 0.01 0.10 0.08 0.01 -0.01 0.05 -0.02 10 11 12 A A A Frequencies -- 77.1593 81.2035 92.6125 Red. masses -- 4.7562 4.0964 3.4816 Frc consts -- 0.0167 0.0159 0.0176 IR Inten -- 0.8580 1.9934 1.4729 Atom AN X Y Z X Y Z X Y Z 1 25 -0.03 0.01 0.01 0.00 -0.03 -0.01 0.01 -0.01 0.03 2 17 0.06 -0.03 0.03 -0.01 0.01 -0.04 0.03 0.00 0.01 3 8 -0.05 0.05 0.01 -0.02 -0.01 -0.03 0.00 -0.04 -0.06 4 8 -0.05 0.00 0.07 0.01 -0.02 0.01 0.03 -0.01 0.01 5 7 -0.03 0.02 -0.05 0.01 -0.02 0.02 0.01 -0.02 0.02 6 7 -0.04 0.02 0.01 0.01 -0.01 -0.04 0.01 -0.01 0.05 7 6 -0.04 0.05 -0.01 -0.02 0.02 -0.02 -0.01 -0.02 -0.03 8 6 -0.05 0.05 0.01 -0.04 0.04 -0.01 -0.03 0.00 -0.02 9 6 -0.06 0.05 0.03 -0.03 0.07 -0.01 -0.03 0.03 0.01 10 1 -0.06 0.05 0.06 -0.04 0.09 -0.01 -0.05 0.05 0.02 11 6 -0.05 0.05 0.02 0.00 0.07 -0.01 -0.01 0.03 0.02 12 6 -0.04 0.05 -0.02 0.02 0.05 0.00 0.01 0.01 0.01 13 1 -0.03 0.05 -0.04 0.04 0.05 0.01 0.03 0.01 0.02 14 6 -0.04 0.05 -0.04 0.01 0.02 -0.01 0.01 -0.02 -0.02 15 6 -0.02 0.04 -0.07 0.02 0.00 0.01 0.01 -0.02 -0.01 16 1 -0.01 0.05 -0.09 0.03 0.00 0.02 0.01 -0.02 -0.04 17 6 -0.04 0.02 -0.03 0.02 -0.04 0.03 -0.01 0.00 0.00 18 1 -0.06 0.02 -0.03 0.06 -0.09 0.02 -0.03 0.06 0.00 19 6 -0.03 0.02 -0.03 -0.02 -0.02 0.12 0.01 -0.01 -0.09 20 1 -0.04 0.02 -0.06 0.01 -0.05 0.22 -0.01 0.01 -0.15 21 1 0.01 0.03 -0.03 -0.11 0.03 0.13 0.06 -0.08 -0.10 22 6 -0.05 0.02 0.02 0.02 -0.04 0.07 -0.03 0.02 -0.08 23 1 -0.09 0.00 0.02 0.12 -0.09 0.07 -0.09 0.09 -0.08 24 1 -0.04 0.02 0.03 -0.01 -0.03 0.13 -0.01 0.00 -0.16 25 6 -0.04 0.02 0.06 -0.02 -0.01 -0.08 0.00 -0.01 0.03 26 1 -0.05 0.01 0.10 0.02 -0.01 -0.14 -0.03 0.01 0.06 27 1 0.00 0.04 0.07 -0.12 0.01 -0.08 0.08 -0.04 0.03 28 6 -0.05 0.02 0.04 0.03 -0.01 -0.12 -0.02 0.00 0.09 29 1 -0.04 0.02 0.06 0.00 0.01 -0.19 0.00 -0.01 0.15 30 1 -0.07 0.00 0.04 0.11 -0.02 -0.12 -0.08 0.03 0.09 31 6 -0.03 0.02 0.01 -0.01 -0.01 -0.05 0.01 -0.01 0.05 32 1 0.00 0.02 0.01 -0.07 -0.01 -0.05 0.05 -0.01 0.05 33 6 -0.04 0.02 0.03 0.01 0.01 -0.03 0.02 0.00 0.03 34 1 -0.05 0.02 0.03 0.00 0.02 -0.03 0.02 0.00 0.02 35 6 -0.04 0.02 0.03 0.02 0.01 -0.02 0.03 0.00 0.02 36 6 -0.02 0.04 0.01 0.04 0.03 -0.04 0.03 0.00 0.02 37 1 -0.03 0.05 0.01 0.03 0.05 -0.05 0.03 0.01 0.01 38 6 0.01 0.04 -0.01 0.08 0.04 -0.06 0.02 0.01 0.05 39 6 0.03 0.02 -0.02 0.09 0.02 -0.05 0.02 0.01 0.06 40 1 0.07 0.02 -0.05 0.12 0.02 -0.06 0.01 0.01 0.08 41 6 0.02 0.00 0.00 0.07 0.00 -0.01 0.02 0.00 0.05 42 6 -0.03 0.01 0.04 0.03 0.00 -0.01 0.03 -0.01 0.02 43 8 0.01 -0.05 0.01 -0.02 -0.05 -0.01 0.03 0.05 0.04 44 1 0.02 0.05 -0.02 0.09 0.05 -0.08 0.02 0.01 0.06 45 1 -0.06 0.05 0.04 0.00 0.09 0.00 -0.01 0.05 0.03 46 6 0.05 -0.08 0.12 0.00 -0.05 0.01 -0.02 0.05 -0.04 47 6 0.03 -0.13 0.09 -0.01 -0.06 0.01 -0.02 0.07 -0.02 48 6 0.06 -0.07 0.06 -0.01 -0.02 0.03 -0.02 0.03 -0.03 49 6 0.06 -0.07 -0.04 -0.06 -0.01 0.09 0.00 0.03 -0.02 50 6 0.07 -0.04 0.07 0.01 -0.01 0.01 -0.03 0.01 -0.05 51 6 0.08 -0.06 -0.13 -0.09 0.03 0.15 0.00 0.01 -0.02 52 1 0.04 -0.09 -0.04 -0.08 -0.02 0.10 0.00 0.04 -0.01 53 6 0.09 -0.03 -0.02 -0.02 0.03 0.07 -0.02 -0.01 -0.05 54 1 0.07 -0.04 0.15 0.05 -0.02 -0.05 -0.05 0.02 -0.05 55 6 0.10 -0.04 -0.13 -0.07 0.04 0.15 -0.01 -0.01 -0.04 56 1 0.08 -0.06 -0.21 -0.12 0.04 0.21 0.02 0.00 -0.01 57 1 0.11 -0.01 -0.02 0.00 0.04 0.06 -0.03 -0.02 -0.07 58 1 0.12 -0.03 -0.21 -0.09 0.07 0.20 0.00 -0.03 -0.05 59 6 0.06 -0.04 -0.03 0.08 -0.02 0.02 0.04 -0.01 0.02 60 6 -0.03 0.05 -0.02 -0.07 0.04 -0.02 -0.07 0.00 -0.03 61 6 0.02 -0.01 -0.02 0.04 -0.04 0.03 0.15 -0.06 0.00 62 1 0.06 -0.04 -0.02 0.05 -0.05 0.06 0.21 -0.11 -0.04 63 1 -0.04 -0.02 0.02 0.01 -0.05 0.04 0.12 -0.09 -0.04 64 1 0.01 0.05 -0.06 0.02 -0.03 0.00 0.21 -0.01 0.06 65 6 0.05 -0.13 0.00 0.08 -0.03 0.04 -0.03 0.00 -0.11 66 1 -0.01 -0.14 0.02 0.04 -0.06 0.00 -0.02 -0.02 -0.19 67 1 0.09 -0.17 0.01 0.10 -0.06 0.08 0.00 -0.02 -0.14 68 1 0.06 -0.13 0.00 0.11 0.02 0.03 -0.13 0.07 -0.09 69 6 -0.04 0.08 -0.06 -0.11 0.01 -0.06 -0.15 -0.04 -0.11 70 1 -0.05 0.12 -0.06 -0.13 0.04 -0.06 -0.22 -0.03 -0.09 71 1 -0.04 0.07 -0.05 -0.09 -0.04 -0.06 -0.12 -0.08 -0.17 72 1 -0.04 0.07 -0.11 -0.15 0.00 -0.09 -0.17 -0.05 -0.12 73 6 0.02 0.01 -0.03 -0.01 0.01 -0.04 0.02 -0.02 -0.05 74 1 0.02 0.01 -0.05 0.02 -0.02 -0.08 0.05 -0.05 -0.10 75 1 0.03 -0.02 0.00 0.03 0.03 0.01 0.07 -0.01 0.01 76 1 0.04 0.01 -0.07 -0.03 0.01 -0.06 0.01 -0.03 -0.06 77 6 0.14 -0.04 -0.09 0.12 -0.01 0.02 0.01 0.02 0.12 78 1 0.15 0.03 -0.12 0.11 0.01 0.00 0.04 -0.02 0.19 79 1 0.15 -0.08 -0.09 0.15 0.01 0.01 -0.05 0.08 0.13 80 1 0.17 -0.08 -0.11 0.13 -0.02 0.05 0.01 0.01 0.11 81 6 -0.03 0.05 -0.01 -0.11 0.08 0.02 -0.12 0.05 0.06 82 1 -0.02 0.04 -0.03 -0.14 0.08 0.02 -0.15 0.04 0.07 83 1 -0.02 0.03 0.02 -0.07 0.11 0.05 -0.07 0.09 0.11 84 1 -0.06 0.07 0.00 -0.14 0.08 0.03 -0.19 0.04 0.08 85 1 0.01 -0.17 0.03 -0.02 -0.06 0.00 -0.01 0.09 0.01 86 1 0.06 -0.07 0.18 0.01 -0.05 0.00 -0.04 0.05 -0.05 87 1 0.03 -0.16 0.13 0.00 -0.07 0.01 -0.03 0.09 -0.02 13 14 15 A A A Frequencies -- 96.3337 106.1558 108.8497 Red. masses -- 3.3778 4.3294 4.0007 Frc consts -- 0.0185 0.0287 0.0279 IR Inten -- 1.7964 8.0523 8.5186 Atom AN X Y Z X Y Z X Y Z 1 25 0.02 -0.01 0.01 0.04 0.02 0.01 0.01 0.01 0.00 2 17 0.01 0.00 -0.05 0.01 0.01 -0.01 0.00 0.00 -0.08 3 8 0.01 -0.04 -0.04 0.04 -0.03 -0.07 0.02 -0.01 -0.01 4 8 0.03 0.00 0.02 0.04 0.04 -0.03 0.02 0.01 -0.02 5 7 0.02 -0.02 0.00 0.01 -0.01 0.06 0.01 0.00 0.02 6 7 0.02 0.00 0.02 0.02 0.03 0.05 0.01 0.02 0.00 7 6 0.01 -0.03 -0.02 0.03 -0.03 -0.03 0.02 -0.01 0.00 8 6 -0.02 -0.01 -0.01 0.03 -0.03 -0.04 0.01 -0.01 -0.01 9 6 -0.01 0.01 0.01 0.03 -0.02 -0.04 0.02 0.00 -0.02 10 1 -0.03 0.03 0.01 0.04 -0.02 -0.07 0.02 0.00 -0.04 11 6 0.00 0.02 0.02 0.03 -0.02 0.00 0.02 0.00 0.00 12 6 0.02 0.00 0.02 0.02 -0.02 0.06 0.01 0.00 0.03 13 1 0.04 0.00 0.03 0.01 -0.02 0.11 0.01 0.00 0.05 14 6 0.02 -0.03 0.00 0.02 -0.03 0.04 0.01 -0.01 0.03 15 6 0.02 -0.03 -0.01 0.00 -0.03 0.08 0.01 -0.01 0.04 16 1 0.01 -0.03 -0.01 -0.02 -0.04 0.13 0.00 -0.01 0.06 17 6 0.01 0.00 -0.01 -0.01 0.01 0.06 0.01 0.01 0.02 18 1 -0.01 0.02 -0.01 0.00 0.02 0.06 0.01 0.01 0.02 19 6 0.01 -0.01 -0.06 -0.05 0.00 0.03 -0.01 0.00 0.01 20 1 -0.01 -0.01 -0.10 -0.04 -0.01 0.07 0.00 0.00 0.02 21 1 0.05 -0.04 -0.06 -0.10 -0.04 0.03 -0.02 -0.01 0.01 22 6 -0.02 0.01 -0.03 -0.04 0.05 -0.05 -0.01 0.02 -0.02 23 1 -0.06 0.03 -0.03 0.00 0.11 -0.05 0.00 0.04 -0.02 24 1 -0.01 0.00 -0.06 -0.07 0.03 -0.10 -0.01 0.01 -0.04 25 6 0.00 0.00 0.04 -0.05 0.05 -0.08 -0.01 0.02 -0.02 26 1 -0.02 0.01 0.07 -0.05 0.10 -0.14 -0.01 0.03 -0.04 27 1 0.06 0.00 0.04 -0.09 -0.01 -0.09 -0.01 0.00 -0.02 28 6 0.00 0.00 0.05 -0.01 0.07 0.00 0.00 0.03 0.00 29 1 0.01 0.01 0.09 -0.01 0.07 0.00 0.01 0.03 0.01 30 1 -0.04 0.01 0.06 0.01 0.13 0.01 0.00 0.04 0.00 31 6 0.02 0.00 0.02 0.00 0.03 0.05 0.01 0.02 0.01 32 1 0.05 0.00 0.02 -0.03 0.02 0.04 0.00 0.02 0.01 33 6 0.03 0.00 0.02 0.01 0.03 0.08 0.01 0.01 0.01 34 1 0.02 0.01 0.02 0.00 0.03 0.12 0.01 0.01 0.02 35 6 0.03 0.01 0.02 0.01 0.02 0.05 0.00 0.01 0.01 36 6 0.02 0.01 0.04 -0.01 -0.01 0.05 -0.02 0.01 0.06 37 1 0.02 0.01 0.05 -0.01 -0.03 0.11 -0.02 0.01 0.07 38 6 0.02 0.01 0.05 0.00 -0.03 -0.04 -0.06 0.02 0.13 39 6 0.02 0.01 0.04 0.01 -0.02 -0.10 -0.06 0.02 0.12 40 1 0.02 0.01 0.05 0.02 -0.03 -0.17 -0.09 0.03 0.16 41 6 0.03 0.01 0.02 0.01 0.02 -0.07 -0.02 0.01 0.03 42 6 0.03 0.01 0.01 0.02 0.03 -0.01 0.01 0.01 0.01 43 8 0.03 0.02 0.02 0.09 0.03 0.02 0.01 0.00 0.01 44 1 0.01 0.01 0.07 0.00 -0.06 -0.06 -0.09 0.02 0.20 45 1 0.00 0.03 0.04 0.03 -0.01 -0.01 0.02 0.00 -0.01 46 6 -0.02 0.03 -0.05 -0.01 -0.10 0.08 -0.01 -0.06 0.05 47 6 -0.01 0.04 -0.03 -0.04 -0.14 0.07 -0.01 -0.08 0.04 48 6 -0.02 0.01 -0.04 -0.01 -0.08 0.03 -0.01 -0.04 0.04 49 6 0.01 0.01 -0.08 -0.03 -0.08 -0.06 -0.09 -0.01 0.18 50 6 -0.04 0.01 0.01 0.00 -0.04 0.09 0.07 -0.04 -0.15 51 6 0.01 0.00 -0.05 -0.04 -0.04 -0.07 -0.08 0.01 0.11 52 1 0.03 0.01 -0.12 -0.04 -0.11 -0.11 -0.16 -0.01 0.35 53 6 -0.05 0.00 0.04 -0.01 0.00 0.10 0.08 -0.02 -0.23 54 1 -0.06 0.02 0.04 0.02 -0.04 0.15 0.12 -0.06 -0.25 55 6 -0.02 -0.01 0.01 -0.04 0.00 0.02 0.01 0.01 -0.11 56 1 0.02 -0.01 -0.08 -0.06 -0.04 -0.13 -0.14 0.04 0.23 57 1 -0.07 0.00 0.09 -0.01 0.04 0.16 0.15 -0.02 -0.41 58 1 -0.03 -0.01 0.03 -0.05 0.04 0.02 0.03 0.02 -0.18 59 6 0.02 0.02 0.02 -0.03 0.06 -0.08 -0.01 0.01 -0.02 60 6 -0.08 -0.02 -0.02 0.00 -0.03 -0.02 0.00 -0.01 0.00 61 6 -0.11 0.14 0.04 -0.06 0.03 -0.07 0.00 0.06 -0.03 62 1 -0.16 0.18 0.05 -0.07 0.03 -0.03 0.01 0.05 -0.05 63 1 -0.08 0.19 0.13 -0.08 0.02 -0.08 -0.03 0.06 0.01 64 1 -0.17 0.11 -0.04 -0.08 0.02 -0.09 0.00 0.09 -0.04 65 6 0.09 -0.02 0.17 -0.01 0.11 -0.08 -0.01 -0.03 -0.01 66 1 0.07 0.01 0.26 0.02 0.12 -0.09 -0.01 -0.01 0.04 67 1 0.07 0.00 0.19 -0.04 0.14 -0.06 -0.02 -0.01 -0.06 68 1 0.20 -0.09 0.15 0.00 0.13 -0.08 -0.03 -0.09 -0.01 69 6 -0.06 -0.06 0.05 -0.05 -0.07 -0.05 0.00 -0.03 0.02 70 1 0.03 -0.03 0.03 -0.11 -0.11 -0.04 0.01 -0.04 0.02 71 1 -0.05 -0.11 0.13 -0.05 -0.06 -0.13 0.00 -0.03 0.02 72 1 -0.13 -0.07 0.03 -0.04 -0.06 -0.02 -0.01 -0.02 0.04 73 6 -0.13 -0.04 -0.01 0.05 0.00 -0.02 -0.01 0.01 0.00 74 1 -0.11 -0.08 0.01 0.07 0.00 -0.07 -0.01 0.00 0.00 75 1 -0.13 -0.01 -0.02 0.07 0.03 -0.01 -0.01 0.03 -0.01 76 1 -0.17 -0.05 -0.01 0.04 0.01 0.00 -0.03 0.01 0.02 77 6 0.07 -0.02 -0.13 -0.08 0.05 -0.06 0.00 -0.01 -0.08 78 1 0.05 0.06 -0.21 -0.12 0.00 -0.08 0.03 0.05 -0.07 79 1 0.11 -0.13 -0.14 -0.05 0.06 -0.07 -0.04 -0.07 -0.07 80 1 0.07 -0.02 -0.17 -0.12 0.08 -0.02 0.03 -0.02 -0.15 81 6 -0.09 0.02 -0.08 -0.03 0.00 0.06 -0.01 0.00 0.00 82 1 -0.13 0.01 -0.09 -0.05 0.00 0.10 -0.02 0.00 0.01 83 1 -0.10 0.03 -0.10 0.00 0.05 0.08 -0.01 0.02 -0.01 84 1 -0.05 0.05 -0.08 -0.08 -0.04 0.07 0.00 -0.01 0.00 85 1 -0.02 0.05 -0.01 -0.07 -0.20 -0.02 -0.01 -0.10 0.02 86 1 -0.03 0.03 -0.05 0.00 -0.09 0.13 0.02 -0.07 0.03 87 1 -0.02 0.06 -0.02 -0.07 -0.14 0.19 -0.02 -0.08 0.07 16 17 18 A A A Frequencies -- 115.8124 120.3039 126.6974 Red. masses -- 7.8320 3.2509 4.3399 Frc consts -- 0.0619 0.0277 0.0410 IR Inten -- 22.7017 0.9745 5.0334 Atom AN X Y Z X Y Z X Y Z 1 25 0.03 -0.01 -0.02 0.00 0.00 0.02 -0.02 0.00 -0.06 2 17 -0.03 0.02 0.34 0.01 0.00 -0.02 -0.01 0.01 0.12 3 8 0.02 -0.01 0.00 0.00 0.00 -0.05 0.00 0.00 0.01 4 8 0.05 0.01 -0.04 -0.02 -0.01 0.02 0.00 0.00 -0.06 5 7 0.03 -0.02 -0.07 -0.01 -0.01 0.00 -0.01 0.01 0.01 6 7 0.03 0.01 -0.03 0.00 -0.01 0.03 -0.02 -0.01 -0.04 7 6 0.02 -0.02 -0.02 0.00 0.01 -0.04 -0.01 0.00 0.03 8 6 -0.01 0.00 0.06 0.00 0.00 0.00 0.01 -0.01 -0.07 9 6 -0.03 0.01 0.14 -0.02 -0.01 0.04 0.05 -0.02 -0.17 10 1 -0.06 0.03 0.24 -0.02 -0.02 0.08 0.08 -0.03 -0.29 11 6 -0.01 0.00 0.07 -0.02 -0.02 0.02 0.03 0.00 -0.08 12 6 0.04 -0.02 -0.09 -0.01 -0.01 -0.04 -0.03 0.01 0.12 13 1 0.07 -0.02 -0.17 -0.02 -0.01 -0.07 -0.06 0.01 0.21 14 6 0.05 -0.03 -0.12 0.00 0.00 -0.06 -0.04 0.00 0.15 15 6 0.05 -0.01 -0.17 0.00 0.00 -0.06 -0.04 -0.01 0.18 16 1 0.06 0.00 -0.26 0.01 0.01 -0.09 -0.06 -0.03 0.30 17 6 0.01 -0.02 -0.05 -0.01 -0.02 0.02 0.00 0.01 -0.01 18 1 0.02 -0.06 -0.05 -0.01 -0.04 0.02 0.00 0.05 -0.01 19 6 -0.03 -0.02 0.01 -0.02 -0.01 0.04 0.05 0.01 -0.07 20 1 -0.03 -0.06 0.03 -0.01 -0.02 0.09 0.03 0.05 -0.14 21 1 -0.03 0.03 0.02 -0.07 0.00 0.05 0.12 -0.03 -0.08 22 6 -0.05 -0.02 0.04 0.00 -0.01 0.00 0.03 0.00 -0.02 23 1 -0.03 -0.08 0.04 0.05 -0.01 0.00 -0.05 0.03 -0.03 24 1 -0.07 -0.01 0.10 -0.01 -0.01 0.01 0.07 0.00 -0.06 25 6 -0.04 0.03 0.00 -0.02 -0.01 -0.06 0.05 -0.03 0.08 26 1 -0.05 0.04 0.00 0.00 0.00 -0.11 0.03 -0.06 0.16 27 1 -0.07 0.07 0.00 -0.07 -0.04 -0.07 0.15 -0.01 0.09 28 6 0.01 0.03 -0.05 0.00 0.00 -0.03 -0.01 -0.04 0.06 29 1 0.01 0.07 -0.08 -0.01 -0.01 -0.05 0.01 -0.06 0.10 30 1 0.03 0.00 -0.06 0.03 0.02 -0.03 -0.06 -0.07 0.06 31 6 0.02 0.01 -0.05 -0.01 -0.02 0.01 0.00 0.00 0.00 32 1 0.02 0.00 -0.05 -0.03 -0.03 0.01 0.02 0.03 0.00 33 6 0.05 0.02 -0.06 0.00 -0.02 0.02 -0.02 0.00 -0.05 34 1 0.06 0.02 -0.08 0.00 -0.02 0.02 -0.03 0.00 -0.04 35 6 0.05 0.02 -0.03 -0.01 -0.02 0.02 -0.01 0.00 -0.04 36 6 0.02 0.01 0.01 -0.01 -0.03 0.02 -0.02 0.03 -0.01 37 1 0.03 0.00 0.01 -0.01 -0.03 0.02 -0.03 0.04 -0.01 38 6 -0.03 0.01 0.07 -0.02 -0.03 0.02 -0.02 0.04 0.04 39 6 -0.03 0.02 0.06 -0.02 -0.03 0.02 -0.01 0.03 0.03 40 1 -0.07 0.02 0.11 -0.03 -0.03 0.02 -0.02 0.04 0.07 41 6 0.01 0.03 0.00 -0.02 -0.02 0.02 0.00 0.01 -0.01 42 6 0.04 0.02 -0.03 -0.01 -0.01 0.02 0.00 0.00 -0.04 43 8 0.02 -0.04 -0.02 0.04 0.05 0.02 -0.06 -0.05 -0.07 44 1 -0.06 0.01 0.13 -0.02 -0.04 0.02 -0.03 0.06 0.07 45 1 -0.03 0.01 0.13 -0.03 -0.02 0.05 0.05 -0.01 -0.15 46 6 0.01 -0.05 -0.04 -0.01 0.04 -0.01 0.02 -0.02 -0.03 47 6 0.00 -0.06 -0.02 0.00 0.06 0.00 0.03 -0.02 -0.04 48 6 0.01 -0.04 -0.04 -0.01 0.03 0.00 0.02 -0.01 -0.02 49 6 -0.03 -0.03 0.02 0.00 0.03 0.01 0.01 -0.01 -0.01 50 6 0.03 -0.03 -0.07 -0.02 0.02 -0.02 0.03 -0.01 -0.01 51 6 -0.05 0.00 0.06 0.01 0.01 0.01 0.00 0.00 0.01 52 1 -0.06 -0.04 0.04 0.01 0.04 0.03 0.00 -0.01 0.00 53 6 0.02 0.00 -0.04 -0.01 0.00 -0.03 0.02 0.01 0.00 54 1 0.07 -0.04 -0.12 -0.03 0.02 -0.03 0.04 -0.01 -0.02 55 6 -0.03 0.02 0.03 0.01 0.00 -0.02 0.01 0.01 0.01 56 1 -0.09 0.01 0.11 0.02 0.01 0.02 -0.01 0.01 0.02 57 1 0.04 0.01 -0.07 -0.01 -0.01 -0.05 0.03 0.01 0.00 58 1 -0.05 0.04 0.07 0.02 -0.02 -0.03 0.00 0.02 0.02 59 6 -0.02 0.06 -0.04 -0.03 -0.01 0.05 0.01 0.00 0.03 60 6 -0.04 -0.02 0.00 0.06 0.00 -0.03 0.01 0.00 -0.03 61 6 -0.03 0.10 -0.04 -0.13 0.04 0.07 -0.06 0.01 0.04 62 1 -0.05 0.12 -0.05 -0.20 0.11 0.09 -0.11 0.05 0.08 63 1 -0.02 0.12 -0.02 -0.07 0.09 0.11 -0.03 0.03 0.06 64 1 -0.04 0.10 -0.06 -0.18 -0.02 0.02 -0.10 -0.04 0.00 65 6 -0.01 0.08 -0.03 0.02 0.00 0.13 0.05 -0.01 0.09 66 1 0.01 0.09 -0.02 -0.01 -0.02 0.11 0.01 -0.03 0.06 67 1 -0.02 0.10 -0.04 0.02 -0.02 0.22 0.05 -0.03 0.17 68 1 0.00 0.06 -0.03 0.10 0.05 0.11 0.11 0.05 0.07 69 6 -0.05 0.02 -0.05 -0.01 0.06 -0.17 -0.05 -0.04 -0.07 70 1 -0.06 0.09 -0.04 -0.11 0.13 -0.14 -0.11 -0.08 -0.06 71 1 -0.04 -0.01 -0.02 0.00 0.07 -0.23 -0.04 -0.03 -0.14 72 1 -0.06 0.00 -0.11 0.03 0.05 -0.25 -0.03 -0.03 -0.04 73 6 -0.04 -0.11 -0.01 0.22 -0.02 -0.07 0.09 0.05 -0.05 74 1 -0.04 -0.12 0.02 0.20 0.04 -0.13 0.12 0.05 -0.12 75 1 -0.04 -0.15 0.01 0.24 -0.10 0.02 0.13 0.08 -0.01 76 1 -0.03 -0.13 -0.08 0.31 -0.02 -0.11 0.10 0.06 -0.02 77 6 -0.06 0.04 -0.08 -0.02 -0.03 -0.02 0.05 0.00 -0.01 78 1 -0.04 0.05 -0.07 -0.04 -0.01 -0.05 0.05 0.03 -0.03 79 1 -0.08 -0.01 -0.07 0.00 -0.07 -0.02 0.06 -0.03 -0.01 80 1 -0.06 0.05 -0.13 -0.03 -0.02 -0.02 0.06 -0.02 -0.02 81 6 -0.05 0.01 -0.05 0.05 -0.02 0.10 -0.03 0.02 0.09 82 1 -0.05 -0.01 -0.13 0.09 -0.02 0.09 -0.06 0.03 0.18 83 1 -0.04 -0.04 -0.01 0.10 -0.03 0.17 0.01 0.11 0.09 84 1 -0.06 0.09 -0.04 -0.05 -0.04 0.12 -0.08 -0.08 0.10 85 1 -0.02 -0.06 -0.03 0.01 0.07 0.01 0.04 -0.02 -0.03 86 1 0.03 -0.06 -0.05 -0.02 0.04 -0.01 0.03 -0.02 -0.04 87 1 -0.01 -0.07 0.00 -0.01 0.08 -0.01 0.04 -0.04 -0.08 19 20 21 A A A Frequencies -- 130.8574 145.9117 154.1164 Red. masses -- 4.7338 4.0186 4.4782 Frc consts -- 0.0478 0.0504 0.0627 IR Inten -- 3.0247 2.6523 0.3194 Atom AN X Y Z X Y Z X Y Z 1 25 -0.03 -0.01 0.04 -0.01 0.00 -0.05 -0.01 0.05 0.01 2 17 -0.02 -0.01 -0.10 0.00 0.00 0.02 0.02 -0.01 0.03 3 8 -0.02 -0.01 0.17 0.00 0.00 -0.01 0.01 -0.04 -0.11 4 8 0.03 0.03 -0.01 0.05 0.01 -0.05 -0.06 0.04 0.08 5 7 0.01 0.01 -0.01 0.00 0.00 -0.02 0.00 0.05 -0.06 6 7 0.02 0.01 -0.05 -0.03 -0.02 0.02 0.00 0.03 -0.02 7 6 -0.01 -0.02 0.12 0.00 0.00 -0.01 0.00 -0.05 -0.07 8 6 -0.01 -0.02 0.11 -0.01 0.00 0.01 0.00 -0.07 -0.07 9 6 0.02 -0.02 0.02 -0.01 0.00 0.02 -0.01 -0.08 -0.02 10 1 0.02 -0.02 0.00 -0.02 0.00 0.05 -0.01 -0.08 -0.02 11 6 0.05 -0.04 -0.09 -0.01 0.00 0.00 -0.04 -0.07 0.04 12 6 0.05 -0.04 -0.09 0.00 0.00 -0.03 -0.05 -0.06 0.04 13 1 0.08 -0.04 -0.19 0.00 -0.01 -0.05 -0.08 -0.06 0.08 14 6 0.02 -0.03 0.03 0.00 0.00 -0.03 -0.01 -0.04 -0.03 15 6 0.01 0.00 -0.01 0.00 0.00 -0.03 -0.02 0.00 -0.05 16 1 0.01 0.01 -0.07 0.00 0.00 -0.03 -0.05 0.00 -0.06 17 6 0.03 0.02 -0.05 0.00 -0.01 0.01 0.03 0.04 -0.06 18 1 0.03 0.04 -0.04 -0.01 -0.02 0.01 0.03 0.02 -0.07 19 6 0.06 0.02 -0.06 0.03 0.01 0.03 0.11 0.07 0.00 20 1 0.04 0.03 -0.12 0.05 0.03 0.05 0.11 0.10 -0.03 21 1 0.14 0.04 -0.06 0.02 0.02 0.04 0.18 0.14 0.00 22 6 0.04 -0.01 0.04 0.07 -0.03 0.02 0.14 -0.04 0.11 23 1 -0.03 -0.06 0.03 0.10 -0.05 0.02 0.14 -0.18 0.10 24 1 0.07 0.00 0.07 0.09 -0.02 0.05 0.17 0.00 0.25 25 6 0.06 0.00 0.09 0.05 -0.05 -0.02 0.13 -0.02 0.04 26 1 0.04 -0.05 0.18 0.08 -0.06 -0.04 0.15 -0.08 0.09 27 1 0.13 0.07 0.11 0.02 -0.06 -0.02 0.11 0.09 0.06 28 6 0.03 -0.03 0.01 0.02 -0.05 -0.01 0.09 -0.04 -0.10 29 1 0.03 -0.01 0.01 0.01 -0.09 -0.02 0.05 -0.06 -0.18 30 1 0.01 -0.09 0.00 0.03 -0.03 -0.01 0.15 -0.12 -0.11 31 6 0.03 0.01 -0.04 -0.01 -0.02 0.01 0.03 0.01 -0.07 32 1 0.04 0.02 -0.04 -0.01 -0.03 0.01 0.02 -0.01 -0.07 33 6 0.02 0.02 -0.04 -0.09 0.01 0.19 -0.01 0.02 -0.01 34 1 0.02 0.03 -0.07 -0.15 0.03 0.32 0.01 0.01 -0.04 35 6 0.03 0.03 -0.01 -0.06 0.02 0.16 -0.03 0.03 0.02 36 6 0.02 0.03 0.00 -0.09 0.03 0.21 0.01 0.02 -0.05 37 1 0.02 0.02 0.01 -0.16 0.05 0.36 0.03 0.02 -0.09 38 6 0.01 0.02 0.01 0.00 0.02 0.04 0.02 0.02 -0.07 39 6 0.01 0.02 0.00 0.08 0.00 -0.12 -0.01 0.03 -0.03 40 1 0.00 0.02 0.00 0.13 -0.02 -0.22 0.01 0.03 -0.05 41 6 0.02 0.03 -0.02 0.06 0.00 -0.08 -0.04 0.03 0.04 42 6 0.03 0.03 -0.01 0.02 0.01 0.00 -0.05 0.04 0.06 43 8 -0.16 -0.08 0.02 -0.06 -0.01 -0.05 0.05 0.08 0.03 44 1 0.00 0.02 0.02 0.00 0.02 0.04 0.04 0.01 -0.13 45 1 0.08 -0.04 -0.19 -0.01 -0.01 0.01 -0.06 -0.07 0.09 46 6 -0.01 0.00 0.05 -0.02 0.02 -0.01 -0.03 0.02 0.08 47 6 -0.01 -0.03 0.03 0.02 0.03 -0.06 -0.01 0.01 0.04 48 6 -0.01 0.00 0.04 -0.03 0.02 0.03 -0.03 0.02 0.08 49 6 0.01 0.00 0.02 -0.02 0.02 0.04 -0.03 0.02 0.07 50 6 -0.01 0.00 0.05 -0.03 0.01 -0.01 -0.03 0.01 0.06 51 6 0.01 -0.01 -0.01 0.00 0.00 -0.03 -0.01 0.00 0.01 52 1 0.01 0.00 0.02 -0.03 0.03 0.09 -0.03 0.02 0.10 53 6 0.00 -0.01 0.03 0.00 -0.01 -0.07 -0.01 0.00 0.00 54 1 -0.01 0.00 0.07 -0.03 0.01 -0.01 -0.04 0.02 0.08 55 6 0.01 -0.01 0.00 0.02 -0.02 -0.10 0.00 -0.01 -0.03 56 1 0.02 -0.01 -0.03 0.01 -0.01 -0.04 0.00 0.00 -0.01 57 1 0.00 -0.01 0.04 0.01 -0.03 -0.12 -0.01 -0.01 -0.03 58 1 0.02 -0.01 -0.02 0.04 -0.04 -0.18 0.02 -0.02 -0.09 59 6 -0.01 0.07 -0.04 0.04 0.01 -0.02 -0.02 0.02 0.01 60 6 -0.02 -0.04 0.03 -0.01 -0.01 0.01 -0.02 -0.07 -0.03 61 6 -0.02 0.08 -0.04 -0.02 -0.07 0.00 0.02 0.04 0.00 62 1 -0.02 0.08 -0.03 -0.06 -0.05 0.08 0.06 0.01 -0.04 63 1 -0.02 0.08 -0.03 0.00 -0.08 -0.04 -0.02 0.03 0.02 64 1 -0.02 0.08 -0.05 -0.06 -0.14 -0.02 0.04 0.11 0.01 65 6 0.00 0.11 -0.05 0.09 0.10 0.01 -0.05 -0.04 -0.01 66 1 0.02 0.11 -0.07 0.08 0.08 -0.04 -0.06 -0.04 0.01 67 1 -0.01 0.12 -0.04 0.07 0.10 0.13 -0.03 -0.05 -0.06 68 1 -0.01 0.13 -0.05 0.16 0.19 0.00 -0.09 -0.07 0.00 69 6 -0.08 0.05 -0.11 0.00 -0.01 0.03 -0.04 -0.14 -0.01 70 1 -0.15 0.16 -0.09 0.02 0.00 0.02 -0.07 -0.24 -0.01 71 1 -0.07 0.04 -0.12 0.00 -0.02 0.05 -0.04 -0.13 -0.07 72 1 -0.05 0.02 -0.23 -0.02 -0.01 0.02 -0.04 -0.12 0.08 73 6 0.05 -0.19 -0.01 -0.03 -0.02 0.01 -0.02 -0.02 -0.03 74 1 0.05 -0.19 0.01 -0.03 -0.04 0.02 -0.01 -0.02 -0.05 75 1 0.06 -0.28 0.07 -0.03 -0.01 0.01 -0.01 0.02 -0.04 76 1 0.09 -0.21 -0.13 -0.05 -0.03 0.00 -0.03 -0.01 0.02 77 6 -0.05 0.06 -0.03 0.02 0.04 0.06 0.01 0.02 -0.02 78 1 -0.06 0.04 -0.03 -0.03 -0.05 0.03 0.02 0.05 -0.03 79 1 -0.06 0.06 -0.03 0.09 0.12 0.04 0.02 0.00 -0.02 80 1 -0.07 0.08 -0.04 -0.02 0.06 0.17 0.03 0.00 -0.03 81 6 -0.05 0.00 0.04 -0.01 0.00 -0.02 -0.04 -0.06 0.02 82 1 -0.06 -0.02 -0.01 -0.02 -0.01 -0.04 -0.05 -0.06 0.05 83 1 -0.02 -0.01 0.08 -0.02 -0.01 -0.03 -0.02 -0.04 0.02 84 1 -0.09 0.04 0.05 0.00 0.02 -0.03 -0.06 -0.10 0.02 85 1 -0.02 0.00 0.06 0.06 0.04 -0.02 0.00 -0.02 0.01 86 1 0.01 -0.01 0.03 -0.03 0.02 -0.03 -0.05 0.04 0.12 87 1 0.01 -0.06 -0.01 0.03 0.04 -0.12 -0.03 0.03 0.07 22 23 24 A A A Frequencies -- 162.4305 177.9056 182.8741 Red. masses -- 4.5201 4.0572 5.1002 Frc consts -- 0.0703 0.0757 0.1005 IR Inten -- 0.0807 3.2393 11.2121 Atom AN X Y Z X Y Z X Y Z 1 25 0.03 0.05 -0.03 -0.03 0.02 -0.01 -0.01 0.00 -0.01 2 17 -0.01 0.00 0.01 0.00 0.01 -0.01 -0.01 0.01 0.02 3 8 0.06 -0.01 0.03 -0.03 0.01 -0.04 0.00 -0.03 -0.07 4 8 -0.05 0.00 -0.07 0.00 0.02 -0.05 0.06 0.01 -0.12 5 7 0.04 0.04 0.02 -0.05 0.03 0.06 0.00 -0.03 0.07 6 7 0.00 0.06 -0.02 -0.06 -0.01 0.06 0.02 -0.02 -0.02 7 6 0.05 -0.03 0.06 -0.04 0.00 -0.02 0.01 -0.01 -0.06 8 6 0.03 -0.02 0.09 -0.04 -0.01 0.03 0.00 0.00 -0.03 9 6 0.05 -0.01 0.05 -0.05 -0.03 0.05 -0.02 0.02 0.05 10 1 0.04 0.00 0.06 -0.06 -0.03 0.10 -0.04 0.03 0.11 11 6 0.08 -0.02 -0.04 -0.04 -0.04 -0.03 -0.01 0.02 0.05 12 6 0.08 -0.02 -0.05 -0.03 -0.02 -0.09 0.02 0.01 -0.03 13 1 0.10 -0.03 -0.11 -0.04 -0.03 -0.14 0.03 0.01 -0.04 14 6 0.06 -0.03 0.02 -0.03 0.00 -0.05 0.03 -0.01 -0.07 15 6 0.03 0.00 0.02 -0.05 0.02 0.00 0.02 -0.01 -0.03 16 1 0.00 -0.01 0.03 -0.06 0.01 0.01 0.03 -0.01 -0.07 17 6 0.02 0.06 0.02 -0.04 0.01 0.11 0.00 -0.03 0.07 18 1 0.03 0.05 0.02 -0.07 -0.01 0.11 0.01 -0.02 0.07 19 6 -0.01 0.06 0.03 0.05 0.03 0.10 -0.01 -0.04 0.02 20 1 -0.01 0.04 0.06 0.11 0.11 0.17 0.01 -0.03 0.04 21 1 -0.04 0.06 0.03 -0.04 -0.02 0.09 -0.06 -0.10 0.01 22 6 -0.01 0.08 0.00 0.17 0.01 -0.06 0.01 0.01 -0.08 23 1 0.01 0.11 0.00 0.23 0.14 -0.05 0.00 0.14 -0.07 24 1 -0.02 0.07 -0.03 0.21 -0.01 -0.16 0.01 -0.02 -0.20 25 6 -0.01 0.08 -0.01 0.13 -0.11 -0.06 0.01 -0.04 -0.01 26 1 -0.01 0.10 -0.03 0.18 -0.11 -0.15 0.00 -0.01 -0.02 27 1 -0.02 0.07 -0.02 0.11 -0.25 -0.08 0.05 -0.11 -0.02 28 6 0.01 0.08 0.00 0.00 -0.09 0.10 -0.01 -0.02 0.08 29 1 0.02 0.09 0.01 -0.01 -0.20 0.15 0.00 -0.04 0.14 30 1 0.01 0.09 0.01 -0.04 0.00 0.11 -0.07 0.01 0.09 31 6 0.02 0.07 0.01 -0.05 -0.02 0.11 0.00 -0.01 0.05 32 1 0.01 0.09 0.01 -0.06 0.02 0.12 0.00 0.04 0.05 33 6 -0.03 0.01 -0.03 -0.03 0.00 -0.02 0.06 -0.02 -0.13 34 1 -0.01 -0.02 -0.01 -0.03 0.00 -0.03 0.08 -0.02 -0.19 35 6 -0.07 -0.01 -0.04 0.01 0.01 -0.07 0.06 -0.02 -0.13 36 6 -0.09 0.00 -0.02 0.01 0.04 -0.05 0.04 0.00 -0.08 37 1 -0.10 0.01 -0.01 0.00 0.06 -0.08 0.05 0.00 -0.11 38 6 -0.08 0.01 -0.02 -0.01 0.06 0.03 -0.02 0.01 0.04 39 6 -0.06 0.00 -0.03 -0.02 0.06 0.05 -0.02 0.01 0.05 40 1 -0.04 0.01 -0.03 -0.04 0.07 0.11 -0.06 0.03 0.12 41 6 -0.06 -0.02 -0.04 0.00 0.03 -0.01 0.02 0.00 -0.05 42 6 -0.07 -0.02 -0.05 0.00 0.02 -0.05 0.04 -0.01 -0.09 43 8 0.06 0.09 -0.02 0.06 0.05 0.00 -0.13 0.05 -0.01 44 1 -0.08 0.02 0.00 -0.03 0.07 0.07 -0.05 0.01 0.11 45 1 0.10 -0.02 -0.10 -0.04 -0.05 -0.04 -0.03 0.03 0.11 46 6 0.00 0.01 0.01 0.03 -0.04 -0.01 -0.07 0.02 0.14 47 6 0.02 0.02 0.00 -0.02 -0.05 0.05 0.02 0.01 0.00 48 6 0.01 0.00 0.01 0.05 -0.05 -0.09 -0.08 0.03 0.21 49 6 0.01 0.00 0.01 0.03 -0.04 -0.08 -0.06 0.02 0.15 50 6 0.01 0.01 0.01 0.06 -0.03 -0.07 -0.08 0.03 0.21 51 6 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.03 52 1 0.00 0.00 0.01 0.03 -0.06 -0.13 -0.07 0.03 0.20 53 6 0.01 0.01 0.00 0.03 0.00 0.01 -0.03 0.01 0.06 54 1 0.01 0.01 0.01 0.09 -0.04 -0.09 -0.11 0.05 0.30 55 6 0.01 0.01 0.00 -0.01 0.02 0.07 0.02 -0.01 -0.11 56 1 0.00 0.01 0.00 -0.03 0.00 0.02 0.03 -0.01 -0.13 57 1 0.01 0.01 0.00 0.03 0.02 0.05 -0.03 0.01 0.05 58 1 0.01 0.01 -0.01 -0.05 0.05 0.17 0.08 -0.04 -0.28 59 6 -0.02 -0.10 0.02 0.02 0.03 -0.01 0.02 -0.01 -0.02 60 6 -0.03 -0.05 0.03 -0.02 -0.02 0.02 0.02 0.01 -0.01 61 6 -0.07 -0.18 0.04 0.02 0.02 -0.01 -0.03 -0.05 -0.01 62 1 -0.10 -0.17 0.12 0.03 0.01 0.00 -0.02 -0.06 0.04 63 1 -0.06 -0.19 -0.01 0.01 0.02 -0.01 -0.05 -0.07 -0.03 64 1 -0.10 -0.24 0.03 0.02 0.03 0.00 -0.05 -0.06 -0.03 65 6 -0.01 -0.14 0.05 0.02 0.03 -0.01 0.05 0.02 0.00 66 1 -0.07 -0.17 0.02 0.01 0.02 -0.01 0.04 0.00 -0.02 67 1 0.02 -0.19 0.11 0.02 0.02 0.00 0.04 0.01 0.06 68 1 0.02 -0.08 0.04 0.02 0.03 -0.01 0.09 0.06 -0.01 69 6 -0.06 -0.04 -0.01 0.00 0.02 0.01 0.03 -0.01 0.02 70 1 -0.03 0.08 -0.01 0.01 0.07 0.01 0.03 -0.06 0.01 71 1 -0.03 -0.11 0.06 0.00 0.01 0.04 0.02 0.01 0.00 72 1 -0.13 -0.07 -0.11 -0.01 0.01 -0.04 0.04 0.00 0.06 73 6 -0.03 -0.18 0.02 -0.02 -0.05 0.02 0.01 0.05 -0.01 74 1 -0.03 -0.20 0.06 -0.04 -0.03 0.04 0.01 0.05 -0.02 75 1 -0.03 -0.24 0.06 -0.04 -0.11 0.03 0.01 0.09 -0.02 76 1 -0.02 -0.20 -0.09 0.02 -0.06 -0.02 -0.01 0.06 0.03 77 6 0.07 -0.06 0.06 0.03 0.03 0.00 0.04 0.00 -0.02 78 1 0.08 -0.04 0.06 0.06 0.06 0.02 0.05 0.02 0.00 79 1 0.09 -0.01 0.06 0.00 0.03 0.00 0.02 0.00 -0.01 80 1 0.10 -0.11 0.10 0.05 0.02 -0.03 0.05 -0.02 -0.03 81 6 -0.07 0.03 -0.01 0.00 -0.04 -0.01 0.03 -0.01 -0.02 82 1 -0.12 0.01 -0.06 0.03 -0.05 -0.03 0.05 -0.01 -0.04 83 1 -0.06 0.04 0.00 -0.01 -0.08 0.00 0.02 -0.03 -0.01 84 1 -0.06 0.09 -0.01 0.01 -0.02 -0.01 0.02 0.01 -0.02 85 1 0.04 0.00 -0.02 -0.06 -0.09 -0.02 0.09 0.03 0.06 86 1 -0.01 0.01 0.02 0.04 -0.04 0.01 -0.08 0.02 0.09 87 1 0.00 0.04 0.01 -0.03 -0.06 0.14 0.03 0.04 -0.09 25 26 27 A A A Frequencies -- 186.8014 213.2718 234.6804 Red. masses -- 3.7740 3.5673 2.5395 Frc consts -- 0.0776 0.0956 0.0824 IR Inten -- 6.2862 2.4031 8.0731 Atom AN X Y Z X Y Z X Y Z 1 25 -0.02 -0.01 0.09 0.02 0.01 -0.02 0.00 -0.01 0.03 2 17 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 3 8 -0.03 -0.01 0.00 -0.01 0.03 -0.05 -0.01 0.03 0.08 4 8 0.01 -0.01 -0.07 0.03 0.00 -0.02 -0.01 -0.02 0.02 5 7 -0.02 0.00 0.02 -0.04 -0.03 0.00 0.00 0.03 -0.04 6 7 0.02 0.01 -0.02 0.00 -0.03 0.02 -0.01 0.01 0.03 7 6 -0.02 0.00 -0.02 -0.04 0.02 0.04 -0.01 0.01 0.03 8 6 -0.02 0.00 -0.04 -0.05 0.02 0.08 0.01 0.00 -0.01 9 6 -0.03 0.00 -0.02 -0.02 0.00 -0.03 0.01 -0.01 -0.02 10 1 -0.02 -0.01 -0.03 -0.01 -0.01 -0.06 0.02 -0.02 -0.04 11 6 -0.03 0.00 0.02 -0.01 -0.01 -0.11 -0.02 -0.01 0.02 12 6 -0.03 0.00 0.02 -0.05 0.01 -0.02 -0.02 0.00 0.02 13 1 -0.04 0.00 0.04 -0.05 0.01 -0.04 -0.04 -0.01 0.02 14 6 -0.02 0.00 -0.01 -0.07 0.02 0.07 -0.01 0.01 0.00 15 6 -0.01 0.01 -0.04 -0.05 -0.01 0.08 -0.01 0.02 -0.04 16 1 0.01 0.02 -0.12 -0.03 -0.02 0.14 0.00 0.03 -0.07 17 6 0.01 0.01 -0.05 -0.02 -0.03 -0.03 -0.01 0.02 -0.01 18 1 0.04 0.05 -0.05 -0.01 0.00 -0.03 -0.03 0.00 -0.02 19 6 0.03 0.01 -0.08 0.00 -0.05 -0.07 0.00 0.04 0.03 20 1 -0.01 0.01 -0.16 -0.02 -0.03 -0.15 0.01 0.03 0.06 21 1 0.13 0.02 -0.08 0.10 -0.05 -0.08 -0.03 0.07 0.04 22 6 -0.02 -0.02 0.04 -0.04 -0.08 0.02 0.02 0.02 0.02 23 1 -0.07 -0.11 0.03 -0.07 -0.17 0.02 0.05 0.02 0.02 24 1 -0.01 0.00 0.12 -0.03 -0.06 0.11 0.02 0.03 0.03 25 6 0.00 0.03 0.06 -0.02 -0.03 0.02 0.01 0.01 -0.02 26 1 -0.02 -0.01 0.14 -0.04 -0.06 0.07 0.03 0.02 -0.07 27 1 0.04 0.13 0.08 -0.02 0.04 0.03 -0.03 -0.02 -0.03 28 6 0.02 0.00 -0.07 0.00 -0.05 -0.07 -0.01 0.02 0.01 29 1 0.01 0.04 -0.14 -0.02 -0.02 -0.13 0.00 0.00 0.03 30 1 0.07 -0.07 -0.09 0.06 -0.09 -0.08 -0.02 0.04 0.02 31 6 0.01 0.00 -0.06 -0.02 -0.05 -0.03 0.00 0.01 0.02 32 1 -0.01 -0.03 -0.07 -0.03 -0.08 -0.04 0.01 0.00 0.01 33 6 0.04 0.00 -0.08 0.02 -0.02 -0.01 0.00 0.00 -0.01 34 1 0.07 -0.02 -0.15 0.02 -0.01 -0.04 0.01 0.00 -0.03 35 6 0.01 -0.01 -0.05 0.03 -0.02 -0.01 0.01 0.00 -0.02 36 6 -0.05 0.01 0.06 0.03 -0.02 0.00 0.01 0.00 -0.02 37 1 -0.09 0.02 0.14 0.03 -0.02 0.00 0.01 0.00 -0.03 38 6 -0.07 0.01 0.11 0.02 -0.02 0.02 -0.01 0.00 0.02 39 6 0.00 0.00 -0.02 0.01 -0.01 0.01 0.00 0.00 0.02 40 1 0.00 0.00 -0.01 0.00 -0.01 0.02 -0.01 0.00 0.04 41 6 0.04 -0.02 -0.11 0.02 0.00 0.00 0.01 -0.01 -0.01 42 6 0.03 -0.02 -0.08 0.02 -0.01 -0.01 0.00 -0.01 -0.01 43 8 0.02 0.09 0.12 0.19 0.14 0.01 0.05 -0.03 0.02 44 1 -0.12 0.03 0.23 0.01 -0.02 0.03 -0.02 0.01 0.04 45 1 -0.04 0.01 0.05 0.02 -0.03 -0.22 -0.03 -0.02 0.03 46 6 0.00 0.01 0.03 -0.02 -0.02 0.02 0.01 -0.04 -0.06 47 6 -0.05 -0.01 0.09 0.06 0.05 -0.02 0.14 0.14 -0.06 48 6 0.03 0.00 -0.06 -0.02 -0.04 0.06 0.00 -0.11 0.02 49 6 0.04 0.00 -0.05 -0.06 -0.03 0.05 -0.06 -0.09 0.01 50 6 0.03 0.00 -0.07 -0.01 -0.02 0.07 0.04 -0.06 0.05 51 6 0.02 0.00 0.02 -0.05 0.00 -0.02 -0.09 -0.01 -0.04 52 1 0.05 0.00 -0.07 -0.08 -0.05 0.07 -0.10 -0.13 0.02 53 6 0.01 0.00 0.00 0.00 0.02 0.01 0.03 0.03 0.02 54 1 0.04 -0.01 -0.10 0.01 -0.02 0.10 0.10 -0.07 0.07 55 6 0.00 0.00 0.06 -0.02 0.02 -0.05 -0.03 0.05 -0.04 56 1 0.02 0.00 0.04 -0.07 0.00 -0.05 -0.15 0.01 -0.07 57 1 0.00 -0.01 0.01 0.02 0.04 0.01 0.07 0.09 0.03 58 1 -0.02 0.01 0.14 -0.01 0.03 -0.11 -0.04 0.10 -0.09 59 6 0.03 -0.02 -0.06 0.02 0.01 -0.01 0.01 0.00 -0.01 60 6 0.00 0.01 -0.02 -0.02 0.02 0.05 0.00 -0.01 -0.02 61 6 -0.07 -0.13 -0.02 0.03 0.01 -0.01 -0.02 -0.01 -0.01 62 1 -0.14 -0.09 0.10 0.06 -0.02 -0.02 -0.05 0.01 0.01 63 1 -0.03 -0.14 -0.09 -0.01 -0.01 0.00 0.00 0.00 0.00 64 1 -0.13 -0.26 -0.05 0.04 0.05 -0.01 -0.04 -0.04 -0.02 65 6 0.08 0.06 -0.01 0.02 0.03 0.00 0.01 0.02 -0.01 66 1 0.03 0.01 -0.11 0.07 0.06 0.05 -0.06 -0.05 -0.14 67 1 0.08 0.02 0.18 -0.01 0.07 -0.06 0.05 -0.05 0.13 68 1 0.19 0.22 -0.04 0.01 -0.04 0.00 0.06 0.19 -0.03 69 6 0.02 -0.01 0.01 0.01 0.13 0.02 -0.02 -0.03 -0.01 70 1 0.00 -0.10 0.01 0.13 0.43 0.01 -0.16 -0.30 0.00 71 1 0.00 0.03 -0.03 0.04 -0.01 0.24 -0.06 0.13 -0.23 72 1 0.06 0.01 0.09 -0.13 0.05 -0.25 0.17 0.04 0.21 73 6 0.00 0.07 -0.01 -0.01 -0.06 0.05 -0.01 0.00 -0.01 74 1 0.01 0.06 -0.03 -0.07 0.02 0.09 0.02 -0.05 -0.03 75 1 0.00 0.11 -0.03 -0.06 -0.20 0.07 0.01 0.08 -0.02 76 1 -0.03 0.07 0.04 0.10 -0.06 -0.04 -0.09 0.00 0.01 77 6 0.03 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 78 1 0.02 -0.03 0.04 -0.02 -0.02 -0.01 0.02 0.01 0.02 79 1 0.03 0.06 0.02 0.01 0.01 0.00 -0.04 -0.01 0.00 80 1 0.02 0.00 0.07 -0.02 0.02 0.01 0.01 -0.01 -0.04 81 6 0.02 -0.02 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 82 1 0.03 -0.01 0.01 0.01 0.01 0.04 0.00 -0.01 -0.05 83 1 0.01 -0.02 -0.01 -0.03 0.00 -0.04 0.00 -0.02 0.03 84 1 0.02 -0.04 -0.01 0.06 -0.03 -0.01 -0.05 0.03 0.00 85 1 -0.11 -0.01 0.06 0.13 0.03 -0.02 0.29 0.20 0.08 86 1 0.03 0.01 0.05 -0.08 -0.01 0.00 -0.10 -0.04 -0.17 87 1 -0.07 -0.01 0.20 0.01 0.14 -0.02 0.12 0.27 -0.26 28 29 30 A A A Frequencies -- 238.3564 245.9619 252.5627 Red. masses -- 5.2789 1.4976 3.3230 Frc consts -- 0.1767 0.0534 0.1249 IR Inten -- 0.6003 1.3488 4.2244 Atom AN X Y Z X Y Z X Y Z 1 25 0.01 0.09 -0.03 -0.01 0.00 0.02 0.00 -0.04 0.01 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.01 0.11 0.03 -0.01 -0.02 -0.02 0.01 0.01 0.06 4 8 0.10 0.06 0.04 0.02 0.00 -0.03 -0.10 -0.05 0.07 5 7 -0.04 0.08 -0.14 0.00 0.02 0.01 0.02 0.01 -0.10 6 7 0.06 -0.02 0.04 0.00 0.01 0.01 -0.04 0.00 -0.03 7 6 -0.04 0.04 0.03 0.00 0.00 -0.03 0.02 0.01 0.03 8 6 -0.01 -0.01 0.01 0.00 -0.01 -0.03 0.05 0.00 -0.01 9 6 -0.01 -0.06 -0.08 0.00 -0.01 -0.02 0.06 -0.01 -0.06 10 1 0.04 -0.10 -0.15 0.00 -0.01 -0.02 0.09 -0.02 -0.14 11 6 -0.08 -0.07 -0.03 -0.01 -0.01 0.02 0.02 0.00 0.03 12 6 -0.14 -0.01 0.04 -0.01 -0.01 0.02 -0.01 0.01 0.08 13 1 -0.20 -0.02 0.06 -0.02 0.00 0.04 -0.03 0.01 0.14 14 6 -0.10 0.04 0.02 0.00 0.00 -0.02 0.01 0.01 0.02 15 6 -0.07 0.06 -0.06 0.00 0.01 -0.03 0.02 0.02 -0.07 16 1 -0.06 0.06 -0.03 0.00 0.02 -0.07 0.04 0.03 -0.10 17 6 -0.01 0.02 -0.05 0.00 0.03 0.00 -0.01 -0.01 -0.05 18 1 -0.07 -0.06 -0.07 0.00 0.03 0.00 -0.02 -0.09 -0.06 19 6 -0.01 0.05 0.07 0.01 0.04 0.01 -0.04 0.00 0.07 20 1 0.01 0.00 0.16 0.01 0.04 0.00 0.01 -0.03 0.21 21 1 -0.09 0.13 0.08 0.02 0.04 0.01 -0.18 0.07 0.09 22 6 0.02 0.04 0.03 0.02 0.04 0.01 0.02 0.00 -0.02 23 1 0.10 0.01 0.04 0.02 0.03 0.01 0.07 0.06 -0.01 24 1 -0.01 0.05 0.07 0.02 0.04 0.01 0.04 -0.01 -0.07 25 6 -0.03 0.03 -0.07 0.01 0.03 0.00 0.00 -0.06 -0.04 26 1 0.02 0.08 -0.21 0.02 0.02 0.01 0.02 -0.03 -0.11 27 1 -0.14 -0.07 -0.10 0.01 0.04 0.00 -0.03 -0.16 -0.05 28 6 -0.01 0.06 0.04 0.01 0.03 -0.01 -0.05 -0.04 0.08 29 1 0.01 0.04 0.12 0.00 0.02 -0.01 0.00 -0.07 0.21 30 1 -0.07 0.13 0.06 0.02 0.03 -0.01 -0.18 0.01 0.09 31 6 0.04 0.00 0.03 0.00 0.02 0.00 0.00 0.00 -0.02 32 1 0.10 -0.02 0.03 0.00 0.01 0.00 0.06 0.02 -0.01 33 6 0.09 -0.04 0.00 0.00 0.00 0.00 -0.03 0.00 -0.08 34 1 0.09 -0.03 -0.02 0.01 0.00 0.00 -0.01 -0.02 -0.12 35 6 0.13 -0.06 0.00 0.00 0.00 0.00 -0.04 0.01 -0.05 36 6 0.11 -0.12 0.02 -0.01 -0.01 0.01 -0.05 0.05 -0.02 37 1 0.15 -0.16 0.02 -0.01 -0.01 0.02 -0.07 0.08 -0.02 38 6 0.03 -0.13 0.08 0.00 -0.01 0.00 -0.03 0.07 0.03 39 6 0.00 -0.10 0.06 0.00 -0.01 -0.01 0.02 0.03 -0.01 40 1 -0.05 -0.10 0.10 0.00 -0.02 -0.01 0.04 0.03 -0.01 41 6 0.05 -0.06 -0.01 0.00 -0.01 0.00 0.02 0.00 -0.04 42 6 0.09 -0.03 0.01 0.01 -0.01 -0.01 -0.03 -0.01 -0.01 43 8 -0.07 0.01 -0.04 -0.07 -0.02 0.01 0.14 -0.01 0.03 44 1 -0.01 -0.16 0.13 0.00 -0.01 0.00 -0.04 0.10 0.08 45 1 -0.09 -0.11 -0.06 -0.02 0.00 0.05 0.01 -0.01 0.04 46 6 -0.01 0.02 0.03 0.00 -0.02 -0.01 0.00 0.01 -0.02 47 6 -0.05 -0.07 -0.01 0.04 0.05 0.00 -0.03 -0.05 -0.03 48 6 -0.01 0.05 0.00 0.01 -0.05 -0.01 -0.02 0.06 0.02 49 6 0.02 0.04 0.00 -0.01 -0.04 -0.02 0.00 0.05 0.04 50 6 -0.03 0.03 -0.01 0.03 -0.03 0.00 -0.05 0.03 0.03 51 6 0.03 0.00 0.02 -0.03 -0.01 -0.02 0.03 0.01 0.02 52 1 0.04 0.06 -0.01 -0.03 -0.06 -0.02 0.01 0.07 0.06 53 6 -0.02 -0.01 0.00 0.02 0.01 0.01 -0.03 -0.01 0.00 54 1 -0.05 0.03 -0.02 0.06 -0.03 0.00 -0.09 0.05 0.04 55 6 0.01 -0.02 0.02 -0.01 0.02 0.00 0.01 -0.03 -0.03 56 1 0.06 0.00 0.03 -0.05 0.00 -0.03 0.06 0.00 0.02 57 1 -0.04 -0.04 -0.01 0.04 0.03 0.02 -0.05 -0.04 -0.02 58 1 0.01 -0.05 0.03 -0.02 0.05 0.01 0.04 -0.06 -0.08 59 6 0.03 -0.06 -0.01 0.00 -0.01 0.00 0.01 0.02 -0.04 60 6 -0.03 -0.02 0.00 0.01 0.00 -0.01 0.02 0.00 0.00 61 6 0.02 -0.07 0.00 0.02 -0.01 0.00 0.01 -0.01 -0.04 62 1 -0.04 -0.02 0.02 0.04 -0.02 -0.02 -0.03 0.03 -0.01 63 1 0.07 -0.05 -0.02 0.02 -0.02 -0.01 0.06 0.00 -0.08 64 1 0.00 -0.14 0.00 0.04 0.00 0.02 0.00 -0.08 -0.02 65 6 0.06 0.01 0.01 0.01 -0.01 0.02 0.05 0.08 -0.01 66 1 0.08 0.00 -0.03 0.17 0.13 0.24 0.11 0.12 0.04 67 1 0.04 0.02 0.07 -0.09 0.15 -0.22 -0.01 0.14 -0.03 68 1 0.10 0.06 0.00 -0.05 -0.31 0.05 0.07 0.02 -0.02 69 6 -0.04 -0.02 0.01 0.01 -0.02 0.01 0.01 -0.04 0.02 70 1 -0.03 -0.03 0.01 0.23 0.34 -0.02 0.16 0.19 0.00 71 1 -0.04 -0.02 0.01 0.08 -0.27 0.32 0.07 -0.21 0.22 72 1 -0.03 -0.02 0.01 -0.28 -0.12 -0.27 -0.19 -0.10 -0.15 73 6 -0.03 -0.06 0.00 0.03 0.01 -0.01 0.03 -0.03 -0.01 74 1 0.00 -0.11 0.00 0.04 0.02 -0.04 0.06 -0.07 -0.01 75 1 -0.01 -0.04 0.02 0.04 0.01 0.00 0.06 -0.01 0.02 76 1 -0.07 -0.08 -0.04 0.05 0.02 -0.01 -0.01 -0.04 -0.03 77 6 -0.03 -0.08 0.00 -0.03 -0.02 0.01 -0.03 0.02 -0.01 78 1 -0.02 -0.11 0.03 -0.09 -0.08 -0.04 -0.06 -0.03 -0.01 79 1 -0.07 -0.11 0.01 0.04 -0.01 -0.01 -0.01 0.05 -0.02 80 1 -0.05 -0.04 -0.04 -0.08 0.02 0.07 -0.06 0.05 0.03 81 6 -0.05 0.00 0.01 -0.01 0.01 0.02 -0.02 0.07 0.01 82 1 -0.07 0.00 0.03 -0.05 0.02 0.11 -0.11 0.08 0.08 83 1 -0.05 0.03 0.00 -0.01 0.08 -0.04 -0.01 0.17 -0.04 84 1 -0.05 -0.02 0.01 0.03 -0.07 0.00 0.02 0.02 0.00 85 1 -0.10 -0.09 -0.05 0.08 0.08 0.07 -0.08 -0.05 -0.06 86 1 0.03 0.02 0.08 -0.03 -0.02 -0.06 0.04 0.01 0.03 87 1 -0.04 -0.12 0.06 0.04 0.08 -0.08 -0.03 -0.07 0.05 31 32 33 A A A Frequencies -- 258.8367 270.1785 275.6958 Red. masses -- 2.2118 2.3126 2.4958 Frc consts -- 0.0873 0.0995 0.1118 IR Inten -- 9.2855 1.2969 8.0784 Atom AN X Y Z X Y Z X Y Z 1 25 0.01 -0.01 0.01 0.00 -0.02 0.00 -0.01 -0.01 -0.01 2 17 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 3 8 -0.02 -0.03 -0.08 0.01 -0.01 -0.02 -0.02 0.00 -0.06 4 8 -0.04 0.00 0.10 0.00 -0.03 -0.02 -0.05 -0.04 0.08 5 7 0.02 0.00 0.01 -0.01 0.02 0.02 -0.02 0.02 0.05 6 7 0.05 0.02 -0.05 -0.07 0.01 0.12 -0.01 0.01 -0.04 7 6 -0.03 -0.02 -0.03 0.02 0.00 -0.02 -0.02 0.01 -0.03 8 6 -0.06 -0.01 0.00 0.02 0.00 0.00 -0.02 0.00 0.01 9 6 -0.05 0.00 -0.01 0.01 0.01 0.01 -0.04 0.01 0.07 10 1 -0.06 0.00 -0.01 0.01 0.01 0.03 -0.07 0.03 0.15 11 6 -0.01 0.00 -0.03 0.01 0.00 0.01 -0.01 0.00 -0.04 12 6 -0.01 -0.01 0.00 0.01 0.00 0.00 0.01 0.01 -0.08 13 1 0.00 -0.01 0.00 0.01 0.00 0.00 0.02 0.00 -0.14 14 6 -0.01 -0.02 0.01 0.01 0.00 -0.01 -0.01 0.01 0.00 15 6 0.01 -0.03 0.03 -0.01 0.01 0.01 -0.03 0.00 0.10 16 1 0.00 -0.03 0.07 -0.03 0.00 0.02 -0.05 -0.02 0.18 17 6 0.03 0.00 0.01 -0.05 0.06 0.03 0.00 0.03 0.04 18 1 0.06 -0.02 0.01 -0.10 0.13 0.04 0.03 0.05 0.04 19 6 0.01 0.01 0.05 0.03 0.06 -0.06 0.01 0.04 0.01 20 1 0.03 -0.01 0.10 -0.01 0.12 -0.20 0.01 0.06 -0.01 21 1 -0.06 0.02 0.05 0.19 0.04 -0.07 0.02 0.01 0.00 22 6 0.02 0.06 -0.02 0.01 0.01 0.06 0.01 0.07 -0.02 23 1 0.03 0.14 -0.02 0.00 -0.13 0.05 -0.02 0.14 -0.01 24 1 0.01 0.04 -0.10 0.02 0.04 0.18 0.01 0.06 -0.08 25 6 0.03 0.05 0.01 0.00 0.04 -0.01 0.02 0.06 0.04 26 1 0.02 0.05 0.03 0.02 0.01 -0.02 0.01 0.02 0.12 27 1 0.07 0.04 0.02 -0.06 0.08 -0.01 0.09 0.12 0.06 28 6 0.02 0.05 0.03 0.02 0.02 -0.07 0.01 0.03 -0.03 29 1 0.04 0.05 0.08 -0.04 0.02 -0.21 -0.01 0.05 -0.07 30 1 -0.03 0.05 0.04 0.17 0.02 -0.07 0.05 -0.01 -0.04 31 6 0.04 0.03 -0.01 -0.06 0.01 0.07 -0.01 0.03 -0.01 32 1 0.05 0.07 -0.01 -0.10 -0.06 0.06 -0.06 0.05 -0.01 33 6 0.04 0.01 -0.04 -0.05 0.00 0.07 0.00 -0.02 -0.07 34 1 0.05 0.01 -0.05 -0.06 0.01 0.09 0.02 -0.03 -0.11 35 6 0.01 0.01 0.01 0.00 -0.01 -0.03 -0.01 -0.02 -0.02 36 6 0.00 0.00 0.03 0.03 0.00 -0.09 -0.03 -0.01 0.01 37 1 0.00 -0.01 0.04 0.06 0.00 -0.15 -0.04 0.00 0.03 38 6 -0.01 0.00 0.02 0.01 0.01 -0.01 -0.01 -0.01 0.04 39 6 0.01 -0.01 -0.02 -0.03 0.00 0.08 0.04 -0.04 -0.01 40 1 0.02 -0.01 -0.05 -0.07 0.02 0.18 0.06 -0.05 -0.03 41 6 0.01 0.00 -0.02 0.01 -0.02 0.00 0.04 -0.05 -0.01 42 6 0.00 0.01 0.04 0.01 -0.02 -0.03 -0.01 -0.04 0.02 43 8 -0.01 -0.08 -0.01 0.01 -0.07 -0.01 0.04 -0.04 -0.02 44 1 -0.02 -0.01 0.04 0.01 0.02 0.00 -0.01 0.03 0.08 45 1 0.00 0.02 -0.05 0.00 0.00 0.02 0.00 0.00 -0.07 46 6 0.01 0.00 -0.03 0.02 -0.01 -0.04 0.01 0.00 -0.02 47 6 0.01 0.02 -0.02 -0.02 -0.05 -0.04 0.00 -0.02 -0.02 48 6 0.00 0.00 0.00 -0.01 0.03 0.01 -0.01 0.01 0.01 49 6 -0.01 0.01 0.01 0.00 0.03 0.02 0.00 0.02 0.02 50 6 -0.01 0.00 0.00 -0.03 0.02 0.03 -0.01 0.01 0.01 51 6 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.01 52 1 -0.01 0.01 0.02 0.01 0.04 0.03 0.00 0.02 0.03 53 6 0.00 0.00 -0.01 -0.02 -0.01 0.01 -0.01 0.00 0.00 54 1 -0.01 0.00 0.00 -0.05 0.03 0.04 -0.02 0.01 0.01 55 6 0.00 0.00 -0.01 0.01 -0.02 -0.02 0.00 -0.01 -0.01 56 1 0.00 0.00 0.01 0.04 -0.01 -0.01 0.01 0.00 0.01 57 1 0.00 0.00 -0.01 -0.03 -0.02 0.02 -0.01 -0.01 -0.01 58 1 0.00 -0.01 -0.02 0.02 -0.04 -0.06 0.01 -0.02 -0.03 59 6 0.00 0.01 -0.03 0.01 -0.01 -0.02 0.03 -0.03 0.00 60 6 -0.03 0.00 0.02 0.01 0.01 0.00 0.00 0.00 0.00 61 6 -0.03 -0.03 -0.02 0.01 -0.02 -0.02 0.07 0.01 -0.02 62 1 -0.11 0.04 0.03 -0.13 0.11 0.01 0.10 -0.01 -0.07 63 1 0.05 -0.01 -0.06 0.17 0.04 -0.07 0.05 0.01 0.01 64 1 -0.06 -0.15 -0.02 -0.03 -0.20 0.01 0.10 0.06 0.01 65 6 -0.01 0.00 -0.03 0.03 0.03 -0.01 0.08 0.06 0.03 66 1 -0.17 -0.12 -0.21 -0.07 -0.06 -0.17 0.21 0.14 0.13 67 1 0.09 -0.15 0.19 0.07 -0.06 0.20 -0.02 0.19 -0.04 68 1 0.06 0.28 -0.06 0.11 0.27 -0.04 0.10 -0.08 0.03 69 6 -0.01 0.07 0.00 0.01 -0.02 0.01 0.01 -0.02 0.02 70 1 0.05 0.26 -0.01 0.09 0.11 0.00 -0.05 -0.20 0.02 71 1 0.01 -0.01 0.12 0.04 -0.13 0.12 -0.02 0.07 -0.09 72 1 -0.08 0.02 -0.18 -0.12 -0.05 -0.08 0.11 0.02 0.17 73 6 -0.04 0.03 0.03 0.01 0.00 0.01 0.03 -0.03 -0.01 74 1 -0.20 0.26 0.09 -0.03 0.05 0.03 0.16 -0.22 -0.08 75 1 -0.18 -0.22 0.00 -0.02 -0.06 0.00 0.15 0.17 0.03 76 1 0.23 0.06 0.00 0.07 0.00 -0.01 -0.19 -0.06 0.00 77 6 0.01 0.02 0.00 -0.02 -0.02 -0.02 -0.09 -0.07 -0.01 78 1 0.05 0.05 0.05 0.08 0.04 0.10 -0.18 -0.20 -0.07 79 1 -0.06 0.03 0.01 -0.20 -0.07 0.02 0.01 -0.08 -0.03 80 1 0.04 -0.01 -0.06 0.03 -0.05 -0.20 -0.20 0.04 0.08 81 6 0.02 -0.10 0.02 0.00 0.03 -0.01 0.01 0.00 -0.02 82 1 0.07 -0.06 0.14 -0.04 0.03 0.03 0.05 -0.03 -0.18 83 1 -0.04 -0.08 -0.07 -0.01 0.07 -0.04 0.04 -0.11 0.09 84 1 0.09 -0.22 -0.01 0.03 0.01 -0.01 -0.07 0.14 0.01 85 1 0.03 0.04 0.01 -0.05 -0.04 -0.04 -0.01 -0.02 -0.04 86 1 0.00 0.00 -0.03 0.06 -0.03 -0.06 0.02 0.00 -0.01 87 1 0.03 0.02 -0.08 0.00 -0.09 -0.03 0.00 -0.03 -0.01 34 35 36 A A A Frequencies -- 280.0713 289.5379 302.2751 Red. masses -- 3.1877 2.2466 1.6621 Frc consts -- 0.1473 0.1110 0.0895 IR Inten -- 1.4807 4.8423 0.2017 Atom AN X Y Z X Y Z X Y Z 1 25 -0.03 0.06 -0.01 0.02 0.01 0.00 0.00 0.02 -0.01 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.02 0.01 -0.06 0.01 0.02 0.01 0.02 -0.02 0.06 4 8 -0.06 0.05 0.14 -0.01 0.04 0.10 0.00 0.00 0.00 5 7 -0.01 -0.01 0.03 -0.02 -0.01 0.01 0.00 0.00 -0.01 6 7 0.00 -0.03 -0.03 0.00 0.00 0.03 0.00 0.00 -0.04 7 6 0.03 0.02 -0.03 0.01 0.00 -0.01 0.02 -0.03 0.02 8 6 0.06 0.01 0.00 0.01 0.00 0.00 0.01 -0.02 0.00 9 6 0.05 0.02 0.03 0.00 -0.02 0.04 0.00 -0.03 0.03 10 1 0.04 0.03 0.06 -0.01 -0.03 0.09 0.00 -0.04 0.07 11 6 0.03 0.02 0.02 -0.01 -0.03 0.00 0.00 -0.04 0.01 12 6 0.03 0.03 -0.01 -0.01 -0.02 -0.04 0.02 -0.05 -0.02 13 1 0.02 0.03 -0.01 -0.01 -0.03 -0.06 0.03 -0.06 -0.05 14 6 0.02 0.03 -0.02 -0.01 -0.01 -0.01 0.01 -0.04 0.00 15 6 0.00 0.02 0.02 -0.03 -0.02 0.05 -0.01 -0.02 0.02 16 1 0.00 0.02 0.04 -0.04 -0.03 0.11 -0.03 -0.03 0.04 17 6 0.00 -0.04 0.01 -0.02 -0.01 0.03 0.01 0.00 -0.01 18 1 0.03 -0.02 0.02 -0.04 0.01 0.03 0.02 -0.02 -0.01 19 6 -0.03 -0.07 -0.03 0.01 -0.02 -0.03 -0.01 0.00 0.01 20 1 -0.03 -0.07 -0.04 -0.01 0.01 -0.08 0.00 -0.02 0.05 21 1 -0.02 -0.10 -0.03 0.06 -0.06 -0.03 -0.05 0.01 0.02 22 6 -0.05 -0.06 -0.03 0.00 -0.04 0.00 0.00 0.01 -0.01 23 1 -0.08 -0.04 -0.03 -0.01 -0.07 0.00 0.00 0.03 -0.01 24 1 -0.04 -0.06 -0.05 0.00 -0.03 0.03 0.01 0.00 -0.04 25 6 -0.04 -0.06 0.01 0.00 -0.03 0.00 0.01 0.00 0.01 26 1 -0.05 -0.06 0.04 0.00 -0.02 -0.01 0.00 -0.01 0.02 27 1 0.00 -0.05 0.02 -0.01 -0.02 0.00 0.03 0.00 0.01 28 6 -0.02 -0.06 -0.01 0.00 -0.02 -0.01 0.00 -0.01 0.00 29 1 -0.02 -0.04 -0.02 -0.02 -0.03 -0.06 0.01 -0.01 0.03 30 1 -0.02 -0.09 -0.02 0.05 -0.02 -0.01 -0.03 -0.02 0.00 31 6 -0.01 -0.04 -0.02 -0.02 -0.01 0.03 0.01 0.00 -0.03 32 1 -0.03 -0.02 -0.02 -0.04 -0.02 0.03 0.02 0.02 -0.02 33 6 0.01 -0.02 -0.03 0.04 0.02 -0.01 -0.02 -0.01 0.01 34 1 0.01 -0.01 -0.07 0.04 0.03 -0.05 -0.03 -0.01 0.04 35 6 0.01 -0.01 0.01 0.06 0.03 -0.01 -0.02 -0.01 0.02 36 6 0.01 -0.02 0.01 0.05 0.02 0.00 -0.01 -0.01 -0.01 37 1 0.03 -0.02 -0.01 0.06 0.01 -0.01 0.00 -0.01 -0.02 38 6 -0.01 -0.02 0.02 -0.01 0.02 0.04 0.01 -0.01 -0.02 39 6 -0.01 -0.01 0.00 -0.01 0.03 0.00 0.00 -0.01 0.01 40 1 -0.02 -0.01 -0.02 0.00 0.04 0.00 -0.01 -0.01 0.02 41 6 0.00 0.00 0.00 0.00 0.03 -0.03 0.00 -0.01 0.02 42 6 -0.03 0.02 0.06 0.02 0.04 0.03 -0.01 -0.01 0.01 43 8 -0.08 0.02 -0.03 0.02 -0.08 -0.02 0.00 0.05 0.00 44 1 -0.02 -0.03 0.03 -0.03 0.00 0.08 0.02 0.00 -0.04 45 1 0.02 0.00 0.03 -0.02 -0.04 0.00 0.00 -0.04 0.02 46 6 -0.01 0.01 0.05 0.00 0.00 -0.02 -0.01 0.00 0.02 47 6 0.02 0.07 0.06 0.01 0.01 -0.03 0.00 0.01 0.02 48 6 0.01 -0.05 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 49 6 0.00 -0.05 -0.04 0.00 0.01 0.00 0.00 -0.01 -0.01 50 6 0.04 -0.04 -0.03 -0.01 0.01 0.00 0.01 -0.01 0.00 51 6 -0.03 -0.01 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 52 1 -0.01 -0.06 -0.06 0.01 0.02 0.00 0.00 -0.02 -0.01 53 6 0.03 0.01 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 54 1 0.07 -0.04 -0.04 -0.02 0.01 -0.01 0.02 -0.01 0.00 55 6 -0.02 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.01 56 1 -0.06 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 57 1 0.05 0.03 -0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 58 1 -0.04 0.05 0.08 0.00 -0.01 0.00 -0.01 0.01 0.02 59 6 0.01 0.01 -0.02 -0.01 0.01 -0.04 0.01 -0.01 0.01 60 6 0.05 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.01 61 6 0.03 -0.01 -0.03 -0.13 -0.10 0.00 0.04 0.02 0.00 62 1 -0.07 0.07 -0.02 -0.24 -0.03 0.17 -0.02 0.08 -0.04 63 1 0.14 0.02 -0.08 -0.08 -0.10 -0.07 0.13 0.06 -0.01 64 1 0.01 -0.14 0.01 -0.22 -0.26 -0.06 0.05 -0.05 0.03 65 6 0.03 0.04 -0.01 -0.05 -0.03 -0.07 0.02 0.02 0.01 66 1 -0.10 -0.08 -0.20 0.08 0.07 0.08 -0.04 -0.05 -0.12 67 1 0.10 -0.09 0.26 -0.10 0.08 -0.31 0.05 -0.05 0.19 68 1 0.14 0.33 -0.05 -0.17 -0.26 -0.03 0.09 0.22 -0.01 69 6 0.03 -0.11 0.06 0.00 0.01 -0.02 -0.02 0.05 -0.06 70 1 0.15 -0.04 0.04 0.03 0.10 -0.02 0.03 0.31 -0.06 71 1 0.08 -0.24 0.17 0.01 -0.03 0.04 0.02 -0.06 0.08 72 1 -0.14 -0.13 0.04 -0.05 -0.01 -0.09 -0.13 -0.01 -0.28 73 6 0.07 -0.08 0.00 0.00 0.04 -0.01 -0.04 0.11 0.00 74 1 0.04 -0.04 0.02 0.14 -0.17 -0.08 0.12 -0.12 -0.08 75 1 0.05 -0.18 0.05 0.12 0.30 -0.02 0.08 0.48 -0.07 76 1 0.14 -0.09 -0.09 -0.27 0.02 0.08 -0.38 0.11 0.18 77 6 -0.01 0.01 -0.01 0.06 0.05 0.00 -0.02 -0.03 -0.01 78 1 0.06 0.04 0.08 0.04 0.06 -0.03 0.06 0.02 0.08 79 1 -0.14 -0.01 0.01 0.13 0.11 -0.01 -0.15 -0.09 0.02 80 1 0.02 -0.01 -0.13 0.08 0.01 0.09 0.02 -0.05 -0.16 81 6 0.00 0.11 -0.02 -0.01 0.02 -0.01 0.00 -0.01 -0.01 82 1 -0.11 0.09 -0.03 0.01 0.00 -0.12 0.03 -0.02 -0.06 83 1 0.02 0.18 -0.03 0.02 -0.03 0.06 0.01 -0.06 0.04 84 1 0.02 0.15 -0.03 -0.06 0.12 0.01 -0.04 0.04 0.00 85 1 0.07 0.05 0.06 0.03 0.01 -0.02 0.00 -0.01 0.00 86 1 -0.06 0.03 0.06 -0.01 0.01 0.01 -0.01 0.01 0.02 87 1 0.02 0.09 0.00 0.02 0.01 -0.07 -0.01 0.01 0.04 37 38 39 A A A Frequencies -- 311.7274 316.4197 323.4143 Red. masses -- 2.1875 2.3898 2.0771 Frc consts -- 0.1252 0.1410 0.1280 IR Inten -- 0.7699 6.8353 1.5073 Atom AN X Y Z X Y Z X Y Z 1 25 0.02 -0.02 0.02 0.03 0.02 0.00 0.00 0.03 -0.02 2 17 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 8 -0.01 0.04 0.00 0.01 0.06 0.12 0.01 0.02 0.11 4 8 0.07 -0.01 -0.07 -0.01 0.02 0.00 0.02 0.01 0.03 5 7 -0.04 -0.01 0.05 -0.03 0.00 0.05 0.00 0.01 0.00 6 7 0.03 0.01 -0.06 0.01 0.00 0.02 -0.03 0.00 -0.02 7 6 -0.01 0.04 0.00 0.02 0.01 0.00 0.02 -0.02 0.02 8 6 0.02 0.01 0.00 0.04 -0.01 -0.03 0.01 -0.01 -0.02 9 6 0.00 -0.03 -0.01 0.01 -0.04 0.02 0.00 0.03 0.03 10 1 0.02 -0.06 -0.01 0.03 -0.07 0.05 -0.01 0.04 0.05 11 6 -0.05 -0.04 0.00 -0.04 -0.05 0.05 0.02 0.03 0.04 12 6 -0.07 -0.01 -0.01 -0.03 -0.04 -0.03 0.05 0.01 -0.03 13 1 -0.11 -0.01 -0.01 -0.06 -0.04 -0.05 0.08 0.01 -0.05 14 6 -0.04 0.03 -0.02 -0.01 0.00 -0.06 0.03 -0.02 -0.02 15 6 -0.03 0.03 -0.02 -0.03 0.00 0.01 0.00 -0.01 0.02 16 1 0.00 0.04 -0.06 -0.04 -0.01 0.03 -0.02 -0.02 0.06 17 6 0.00 -0.01 0.02 -0.03 -0.01 0.07 -0.01 0.01 0.01 18 1 0.05 -0.04 0.02 -0.04 0.02 0.08 -0.01 0.01 0.01 19 6 -0.01 -0.01 0.05 0.01 -0.02 -0.01 -0.02 0.01 0.00 20 1 0.02 -0.01 0.13 -0.01 0.02 -0.08 -0.01 0.01 0.01 21 1 -0.12 -0.02 0.05 0.06 -0.10 -0.03 -0.03 0.00 0.00 22 6 0.01 0.05 -0.06 -0.01 0.00 -0.03 -0.01 0.00 -0.01 23 1 -0.04 0.23 -0.05 -0.04 0.05 -0.02 -0.02 0.02 -0.01 24 1 0.02 0.01 -0.23 0.00 -0.01 -0.07 0.02 -0.01 -0.04 25 6 0.05 0.01 0.08 0.02 0.00 0.03 0.00 -0.03 0.01 26 1 0.00 -0.06 0.24 -0.01 -0.02 0.11 -0.01 -0.05 0.05 27 1 0.21 0.12 0.11 0.07 0.07 0.05 0.03 -0.01 0.02 28 6 -0.01 -0.02 -0.04 0.02 -0.01 -0.05 -0.02 -0.03 -0.02 29 1 -0.02 -0.01 -0.07 -0.03 0.00 -0.16 -0.02 -0.03 -0.04 30 1 0.00 -0.10 -0.05 0.13 -0.05 -0.05 0.00 -0.06 -0.02 31 6 -0.02 0.01 -0.06 -0.03 0.00 0.04 -0.03 0.00 -0.01 32 1 -0.06 0.03 -0.06 -0.11 0.01 0.04 -0.04 0.00 -0.01 33 6 0.01 0.02 0.00 0.04 -0.01 -0.06 -0.03 0.00 -0.01 34 1 0.00 0.02 0.02 0.07 -0.02 -0.13 -0.04 0.01 -0.01 35 6 0.00 0.02 0.04 0.01 -0.01 -0.03 0.01 0.00 0.00 36 6 0.01 0.02 0.03 -0.03 -0.03 0.05 0.03 0.04 0.00 37 1 0.00 0.01 0.05 -0.05 -0.04 0.11 0.01 0.06 -0.02 38 6 0.04 0.01 -0.04 -0.04 -0.04 0.02 0.04 0.05 0.02 39 6 0.03 0.00 -0.01 -0.01 -0.03 -0.07 0.06 0.01 0.03 40 1 0.04 0.00 -0.02 0.00 -0.04 -0.15 0.07 0.01 0.04 41 6 0.00 0.00 0.03 -0.02 0.01 -0.02 0.05 -0.03 0.01 42 6 0.03 0.00 0.01 -0.01 0.01 -0.01 0.03 -0.02 0.02 43 8 0.03 0.01 0.02 0.04 -0.05 -0.02 0.02 0.05 -0.02 44 1 0.06 0.00 -0.09 -0.07 -0.05 0.05 0.05 0.07 0.02 45 1 -0.06 -0.07 0.00 -0.07 -0.08 0.12 0.01 0.05 0.08 46 6 0.01 -0.01 -0.03 0.01 -0.01 -0.03 0.00 0.00 0.01 47 6 -0.01 -0.02 0.00 0.00 -0.02 -0.03 0.00 0.00 0.01 48 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 49 6 -0.01 0.01 0.02 0.00 0.01 0.02 0.00 0.00 0.00 50 6 -0.01 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 52 1 -0.01 0.01 0.04 0.00 0.02 0.03 0.00 -0.01 -0.01 53 6 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 54 1 -0.02 0.01 0.02 -0.02 0.01 0.01 0.00 0.00 0.00 55 6 0.00 -0.01 -0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 56 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 57 1 -0.01 0.00 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 58 1 0.01 -0.01 -0.05 0.01 -0.01 -0.03 -0.01 0.00 0.01 59 6 -0.01 -0.01 0.02 -0.01 0.02 0.01 0.02 -0.04 0.00 60 6 0.02 0.01 0.00 0.00 0.00 -0.03 -0.02 -0.01 -0.03 61 6 -0.03 0.02 0.02 0.05 0.04 -0.01 -0.02 -0.03 0.01 62 1 -0.27 0.24 0.06 0.26 -0.13 -0.11 -0.22 0.13 0.07 63 1 0.23 0.14 0.00 -0.14 -0.03 0.04 0.16 0.05 -0.02 64 1 -0.11 -0.26 0.04 0.15 0.31 0.02 -0.10 -0.26 0.00 65 6 -0.06 -0.05 -0.04 0.00 -0.02 0.05 0.01 -0.01 -0.03 66 1 -0.08 -0.08 -0.08 -0.12 -0.08 0.00 0.10 0.06 0.07 67 1 -0.01 -0.09 -0.07 0.06 -0.11 0.19 -0.04 0.07 -0.19 68 1 -0.13 -0.02 -0.02 0.08 0.10 0.03 -0.07 -0.17 -0.01 69 6 0.01 -0.03 0.03 -0.02 -0.03 -0.03 -0.03 -0.04 -0.03 70 1 0.04 -0.04 0.02 0.01 0.06 -0.03 -0.08 -0.10 -0.03 71 1 0.03 -0.07 0.04 0.00 -0.08 0.02 -0.03 -0.01 -0.09 72 1 -0.03 -0.03 0.05 -0.09 -0.05 -0.10 0.00 -0.02 0.02 73 6 0.03 -0.03 0.00 -0.03 0.06 -0.02 -0.03 0.06 -0.02 74 1 0.04 -0.06 0.01 -0.15 0.24 0.02 -0.21 0.34 0.03 75 1 0.04 -0.03 0.02 -0.13 -0.11 -0.06 -0.19 -0.22 -0.06 76 1 0.01 -0.04 -0.04 0.18 0.08 0.00 0.30 0.10 -0.02 77 6 -0.01 -0.02 0.01 0.02 0.04 0.02 -0.07 -0.08 -0.02 78 1 0.11 0.07 0.14 -0.07 -0.02 -0.08 -0.12 -0.15 -0.04 79 1 -0.20 -0.06 0.05 0.18 0.09 -0.01 -0.05 -0.12 -0.02 80 1 0.06 -0.06 -0.19 -0.02 0.05 0.18 -0.14 0.00 -0.01 81 6 -0.01 0.09 -0.02 -0.04 0.05 0.00 0.00 -0.07 0.00 82 1 -0.07 0.06 -0.07 -0.10 0.06 0.10 0.00 -0.03 0.19 83 1 0.02 0.10 0.01 -0.03 0.14 -0.06 -0.05 0.01 -0.11 84 1 -0.02 0.15 -0.01 0.00 -0.03 -0.02 0.07 -0.24 -0.03 85 1 -0.04 -0.01 0.00 -0.01 -0.03 -0.04 0.01 -0.02 -0.02 86 1 0.05 -0.04 -0.09 0.02 -0.01 -0.03 0.00 0.01 0.03 87 1 -0.01 -0.03 0.02 0.01 -0.04 -0.02 -0.01 0.01 0.03 40 41 42 A A A Frequencies -- 329.6233 331.5488 339.9770 Red. masses -- 2.8877 2.0952 2.3080 Frc consts -- 0.1849 0.1357 0.1572 IR Inten -- 3.9257 2.2305 2.3511 Atom AN X Y Z X Y Z X Y Z 1 25 -0.01 0.02 -0.01 -0.01 0.00 0.01 0.00 0.03 -0.01 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.06 0.08 0.10 -0.01 0.00 0.01 0.01 0.02 -0.02 4 8 -0.04 0.01 -0.02 0.01 0.00 -0.04 -0.02 0.01 0.01 5 7 0.03 -0.03 0.01 0.00 0.01 -0.03 0.01 -0.01 0.06 6 7 0.04 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.03 7 6 -0.06 0.02 0.02 -0.01 0.00 0.00 0.00 0.01 -0.01 8 6 -0.05 -0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 9 6 -0.05 0.05 0.00 -0.03 0.02 0.08 0.03 0.01 -0.08 10 1 -0.07 0.07 -0.01 -0.06 0.03 0.15 0.05 0.00 -0.17 11 6 -0.02 0.07 0.01 0.00 0.01 -0.02 0.01 0.02 0.02 12 6 0.00 0.06 -0.04 0.02 0.00 -0.07 -0.01 0.03 0.07 13 1 0.02 0.06 -0.08 0.04 0.00 -0.14 -0.03 0.03 0.15 14 6 -0.01 0.03 -0.02 -0.01 0.00 0.03 0.02 0.02 -0.04 15 6 0.03 -0.01 0.01 -0.03 -0.01 0.08 0.04 0.01 -0.08 16 1 0.05 -0.01 0.02 -0.04 -0.03 0.19 0.06 0.04 -0.20 17 6 0.05 -0.05 0.03 0.01 0.01 -0.04 -0.01 -0.01 0.07 18 1 0.05 -0.06 0.02 -0.01 0.03 -0.04 -0.05 0.03 0.08 19 6 0.01 -0.07 0.01 0.03 0.02 -0.03 0.01 -0.04 -0.03 20 1 0.00 -0.09 0.02 0.00 0.02 -0.09 -0.02 0.01 -0.14 21 1 -0.02 -0.11 0.01 0.10 0.06 -0.03 0.11 -0.11 -0.05 22 6 -0.03 -0.01 -0.03 0.01 -0.04 0.06 -0.02 -0.04 0.00 23 1 -0.05 0.05 -0.03 0.07 -0.20 0.06 -0.03 -0.08 0.00 24 1 -0.06 -0.03 -0.10 -0.01 0.00 0.22 -0.03 -0.03 0.04 25 6 0.01 0.03 0.02 -0.03 -0.01 -0.07 -0.01 -0.01 -0.01 26 1 -0.04 0.04 0.08 0.02 0.05 -0.25 -0.02 0.02 -0.04 27 1 0.06 0.07 0.03 -0.19 -0.14 -0.11 -0.05 -0.02 -0.02 28 6 0.06 0.02 -0.01 -0.02 0.02 0.07 0.03 0.00 0.00 29 1 0.05 0.05 -0.05 0.02 0.00 0.19 0.00 0.00 -0.09 30 1 0.10 0.01 -0.01 -0.14 0.11 0.09 0.12 0.01 0.00 31 6 0.05 0.00 0.01 0.03 0.00 0.01 -0.01 0.00 0.07 32 1 0.04 0.00 0.01 0.09 0.01 0.01 -0.06 0.02 0.07 33 6 0.00 0.00 0.08 0.04 -0.01 -0.07 0.02 -0.01 -0.08 34 1 -0.02 0.00 0.17 0.07 -0.02 -0.14 0.06 -0.03 -0.16 35 6 -0.02 -0.01 0.01 0.00 0.00 -0.02 -0.01 -0.01 -0.04 36 6 0.00 -0.04 -0.04 -0.04 0.00 0.06 -0.05 0.03 0.05 37 1 0.02 -0.05 -0.08 -0.07 0.00 0.14 -0.09 0.05 0.11 38 6 -0.02 -0.04 -0.03 -0.01 -0.01 0.00 -0.01 0.03 0.02 39 6 -0.07 0.01 0.03 0.03 -0.01 -0.08 0.05 0.00 -0.08 40 1 -0.12 0.01 0.08 0.05 -0.02 -0.15 0.09 -0.01 -0.14 41 6 -0.03 0.03 -0.02 -0.01 0.01 0.00 0.01 -0.01 -0.01 42 6 -0.03 0.02 -0.02 0.00 0.00 -0.02 -0.02 -0.01 -0.01 43 8 0.05 -0.01 -0.01 0.01 0.00 0.02 -0.02 -0.02 -0.02 44 1 -0.02 -0.06 -0.05 -0.02 -0.01 0.02 -0.02 0.05 0.05 45 1 -0.02 0.09 0.03 0.01 0.01 -0.05 0.00 0.03 0.05 46 6 0.01 -0.01 -0.02 0.02 -0.02 -0.04 0.02 -0.01 -0.04 47 6 0.00 -0.01 -0.01 -0.01 -0.02 0.00 -0.02 0.00 0.02 48 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 49 6 0.00 0.01 0.01 -0.01 0.00 0.03 -0.01 0.00 0.02 50 6 -0.01 0.00 0.01 0.00 0.00 0.02 0.01 0.00 0.01 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.01 0.01 -0.02 0.00 0.04 -0.01 -0.01 0.04 53 6 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.01 54 1 -0.02 0.01 0.02 0.00 0.00 0.02 0.01 -0.01 0.01 55 6 0.00 0.00 -0.01 0.01 -0.01 -0.02 0.01 0.00 -0.02 56 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 57 1 -0.01 0.00 0.01 0.00 0.00 0.03 0.00 0.01 0.02 58 1 0.01 -0.01 -0.03 0.02 -0.01 -0.06 0.01 0.00 -0.04 59 6 0.00 0.03 -0.02 0.00 0.01 0.02 0.01 -0.02 0.02 60 6 -0.04 -0.05 -0.04 0.00 0.00 -0.02 -0.01 -0.01 0.02 61 6 0.03 -0.02 -0.02 0.03 0.07 0.02 0.03 0.06 0.02 62 1 -0.02 0.02 0.00 -0.14 0.23 -0.03 -0.17 0.25 -0.02 63 1 0.11 -0.02 -0.09 0.24 0.17 0.02 0.26 0.18 0.04 64 1 0.04 -0.11 0.03 0.00 -0.11 0.06 -0.01 -0.14 0.04 65 6 0.04 0.05 0.03 -0.03 -0.05 0.01 -0.01 -0.04 0.00 66 1 0.12 0.11 0.13 -0.07 -0.06 0.02 0.00 -0.03 0.00 67 1 -0.03 0.13 -0.02 0.01 -0.08 -0.03 0.00 -0.04 -0.05 68 1 0.07 -0.07 0.03 -0.07 -0.07 0.01 -0.05 -0.06 0.00 69 6 0.01 -0.09 0.04 0.00 -0.07 0.01 0.00 0.06 -0.02 70 1 0.14 -0.07 0.01 0.06 -0.07 0.00 -0.06 0.06 -0.01 71 1 0.01 -0.15 0.16 0.03 -0.14 0.05 -0.02 0.12 -0.06 72 1 -0.09 -0.10 0.05 -0.09 -0.07 0.03 0.08 0.06 -0.05 73 6 0.05 -0.03 -0.06 0.05 0.04 -0.03 -0.06 -0.07 0.03 74 1 0.14 -0.13 -0.17 0.02 0.11 -0.07 0.05 -0.28 0.06 75 1 0.15 0.08 0.00 0.04 0.00 -0.01 0.01 0.11 0.01 76 1 -0.05 -0.04 -0.05 0.13 0.06 0.00 -0.31 -0.11 0.02 77 6 0.06 0.06 0.01 0.01 0.02 0.04 -0.03 -0.03 0.03 78 1 0.22 0.19 0.16 0.09 0.07 0.14 0.02 -0.04 0.11 79 1 -0.15 0.05 0.05 -0.13 0.02 0.07 -0.12 -0.04 0.05 80 1 0.18 -0.04 -0.19 0.06 -0.02 -0.08 -0.02 -0.02 -0.05 81 6 -0.01 -0.14 0.03 0.00 0.01 -0.03 0.01 -0.07 0.06 82 1 0.05 -0.10 0.16 0.01 -0.01 -0.10 0.06 -0.05 0.15 83 1 -0.03 -0.12 -0.02 0.01 -0.03 0.00 0.00 -0.05 0.03 84 1 0.00 -0.29 0.02 -0.01 0.07 -0.03 0.01 -0.18 0.06 85 1 -0.01 -0.02 -0.03 -0.05 0.00 0.01 -0.04 -0.01 0.00 86 1 0.03 -0.01 -0.04 0.05 -0.04 -0.11 0.04 -0.03 -0.09 87 1 0.00 -0.02 0.01 -0.01 -0.03 0.02 -0.01 -0.03 0.02 43 44 45 A A A Frequencies -- 352.2644 355.5466 365.4252 Red. masses -- 3.3474 1.4632 3.0226 Frc consts -- 0.2447 0.1090 0.2378 IR Inten -- 3.1462 1.9956 10.9157 Atom AN X Y Z X Y Z X Y Z 1 25 0.06 0.01 0.02 0.00 -0.01 0.00 -0.03 -0.05 -0.05 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.01 0.07 0.01 -0.02 0.02 0.01 -0.03 0.01 0.07 4 8 -0.03 -0.01 -0.02 0.05 0.01 -0.03 -0.02 -0.07 0.02 5 7 0.01 -0.06 0.03 0.00 0.00 0.01 0.01 -0.02 0.01 6 7 0.08 0.05 -0.08 -0.01 0.00 0.01 0.01 -0.01 -0.02 7 6 -0.02 0.02 -0.03 -0.02 0.01 0.01 -0.02 0.01 0.00 8 6 -0.01 0.00 -0.01 -0.02 0.00 0.00 -0.01 0.00 -0.02 9 6 -0.02 -0.05 -0.01 -0.01 0.04 0.01 -0.02 -0.02 -0.02 10 1 -0.01 -0.08 0.00 -0.02 0.05 0.00 -0.01 -0.03 -0.04 11 6 -0.06 -0.06 -0.01 0.00 0.05 0.00 -0.03 -0.02 0.03 12 6 -0.08 -0.03 -0.02 0.01 0.04 -0.01 -0.02 -0.01 -0.01 13 1 -0.12 -0.03 -0.01 0.03 0.04 -0.03 -0.04 -0.02 -0.01 14 6 -0.04 0.01 -0.03 -0.01 0.02 0.01 -0.01 0.00 -0.04 15 6 0.00 -0.04 0.02 0.00 0.01 0.00 0.01 -0.01 0.00 16 1 0.03 -0.04 0.06 0.01 0.02 -0.01 0.01 -0.02 0.04 17 6 0.03 -0.06 0.03 -0.01 0.01 0.00 0.02 -0.02 0.06 18 1 0.03 -0.05 0.03 0.00 0.01 0.00 -0.04 -0.01 0.06 19 6 0.04 -0.10 -0.04 0.00 0.01 0.00 0.07 -0.02 -0.02 20 1 0.01 -0.07 -0.14 0.00 0.01 0.00 0.03 0.02 -0.15 21 1 0.14 -0.15 -0.05 0.00 0.02 0.00 0.20 -0.08 -0.03 22 6 0.00 -0.10 0.01 0.00 0.00 0.00 0.01 0.03 0.03 23 1 0.04 -0.23 0.01 0.01 -0.02 0.00 0.03 -0.02 0.03 24 1 -0.07 -0.08 0.14 0.01 0.00 0.02 -0.06 0.03 0.07 25 6 0.01 0.01 -0.06 0.00 -0.01 0.00 0.01 0.09 -0.03 26 1 0.00 0.10 -0.16 0.01 -0.02 -0.01 0.02 0.12 -0.09 27 1 -0.08 -0.08 -0.08 -0.01 -0.02 -0.01 -0.06 0.06 -0.04 28 6 0.06 0.05 0.07 -0.02 -0.01 0.00 0.04 0.09 0.02 29 1 0.07 0.01 0.14 -0.01 -0.02 0.02 0.04 0.09 0.00 30 1 0.00 0.13 0.08 -0.03 -0.01 0.00 0.09 0.15 0.03 31 6 0.07 0.03 0.03 -0.01 0.00 -0.01 0.03 0.02 0.07 32 1 0.08 0.12 0.04 -0.01 0.00 -0.01 0.00 0.06 0.07 33 6 0.00 0.04 0.07 0.01 0.01 -0.02 0.00 -0.02 -0.02 34 1 -0.03 0.02 0.21 0.02 0.02 -0.06 -0.01 -0.02 0.00 35 6 -0.06 0.04 0.01 0.01 0.02 0.02 0.00 -0.02 -0.02 36 6 -0.03 0.09 -0.05 0.02 0.03 0.01 -0.01 0.02 0.02 37 1 -0.03 0.11 -0.11 0.03 0.03 0.00 -0.04 0.05 0.05 38 6 0.00 0.10 -0.04 0.02 0.02 0.00 0.04 0.03 0.03 39 6 -0.01 0.07 0.04 0.01 0.02 0.01 0.08 -0.01 0.00 40 1 0.00 0.08 0.08 0.03 0.01 -0.02 0.11 -0.01 -0.01 41 6 -0.01 0.01 0.01 -0.01 0.01 0.04 0.05 -0.03 0.01 42 6 -0.04 0.01 -0.01 0.02 0.01 0.02 0.02 -0.04 0.01 43 8 -0.04 -0.03 0.01 0.02 0.00 0.00 0.02 0.07 -0.03 44 1 0.03 0.13 -0.08 0.03 0.02 -0.03 0.04 0.06 0.05 45 1 -0.08 -0.08 0.01 0.01 0.05 -0.01 -0.05 -0.02 0.06 46 6 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.04 0.03 0.14 47 6 0.00 0.01 0.02 0.00 -0.01 -0.01 0.05 0.01 -0.02 48 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.04 49 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 -0.06 50 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 52 1 0.00 0.00 0.00 0.00 0.01 0.00 0.03 0.00 -0.11 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.05 54 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.05 55 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.06 56 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 57 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.02 -0.10 58 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.06 0.01 0.14 59 6 0.00 -0.03 -0.01 -0.02 -0.01 0.01 0.01 -0.01 0.00 60 6 -0.01 0.01 0.00 -0.01 -0.02 -0.01 0.00 0.00 0.00 61 6 0.04 -0.07 -0.01 -0.02 0.00 0.01 -0.09 0.06 0.02 62 1 0.00 -0.04 -0.01 0.03 -0.05 0.01 0.01 -0.03 0.03 63 1 0.10 -0.07 -0.08 -0.08 -0.03 0.02 -0.26 0.03 0.15 64 1 0.05 -0.14 0.04 -0.01 0.06 -0.01 -0.13 0.23 -0.12 65 6 0.03 0.00 0.03 -0.05 -0.04 -0.03 -0.04 0.00 -0.07 66 1 0.02 0.00 0.03 -0.19 -0.17 -0.25 -0.05 -0.05 -0.16 67 1 0.01 0.01 0.10 0.06 -0.20 0.18 0.01 -0.05 -0.09 68 1 0.10 0.02 0.01 -0.02 0.27 -0.05 -0.13 0.07 -0.06 69 6 0.01 0.02 0.01 0.01 -0.05 0.03 0.02 -0.01 0.03 70 1 0.00 -0.01 0.01 0.13 0.05 0.01 0.10 0.03 0.02 71 1 -0.01 0.06 0.00 0.03 -0.14 0.16 0.02 -0.02 0.11 72 1 0.05 0.04 0.04 -0.11 -0.08 -0.03 -0.01 -0.01 0.02 73 6 0.00 0.00 -0.01 0.03 -0.03 -0.02 0.04 -0.01 -0.01 74 1 -0.05 0.07 0.01 0.15 -0.19 -0.09 0.07 -0.05 -0.05 75 1 -0.03 -0.10 0.01 0.14 0.16 0.02 0.07 0.02 0.02 76 1 0.10 0.00 -0.04 -0.16 -0.05 0.00 0.00 -0.02 -0.03 77 6 -0.11 -0.09 -0.05 -0.03 -0.04 -0.03 -0.01 0.00 0.03 78 1 -0.22 -0.20 -0.16 -0.25 -0.18 -0.28 0.11 0.06 0.17 79 1 0.01 -0.16 -0.08 0.30 -0.02 -0.10 -0.19 0.01 0.07 80 1 -0.23 0.03 0.02 -0.18 0.07 0.27 0.06 -0.05 -0.12 81 6 -0.04 0.06 0.00 0.01 -0.06 0.00 -0.01 0.04 -0.01 82 1 -0.05 0.04 -0.11 0.03 -0.04 0.10 -0.10 0.06 0.10 83 1 0.01 0.03 0.08 -0.02 -0.03 -0.06 -0.03 0.15 -0.10 84 1 -0.10 0.17 0.02 0.05 -0.15 -0.01 0.06 -0.04 -0.03 85 1 -0.01 0.03 0.04 0.00 -0.01 -0.01 0.14 -0.03 -0.03 86 1 0.01 -0.01 -0.04 0.01 0.00 -0.01 -0.10 0.09 0.28 87 1 0.00 0.01 -0.01 0.00 -0.01 -0.01 0.03 0.05 -0.04 46 47 48 A A A Frequencies -- 367.0419 374.6838 380.3039 Red. masses -- 1.8018 1.4618 2.7105 Frc consts -- 0.1430 0.1209 0.2310 IR Inten -- 5.0932 0.3976 6.5189 Atom AN X Y Z X Y Z X Y Z 1 25 -0.05 0.00 -0.02 0.02 -0.01 0.01 -0.01 0.01 -0.01 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.02 -0.02 0.00 0.01 0.02 -0.04 0.00 -0.04 -0.05 4 8 -0.04 -0.03 0.00 -0.01 -0.02 0.00 0.00 0.03 0.02 5 7 0.02 0.00 -0.01 -0.02 0.01 0.04 0.00 -0.02 0.02 6 7 0.01 -0.02 0.02 0.02 0.00 -0.04 0.00 0.01 0.04 7 6 -0.01 0.00 0.02 0.01 0.04 0.00 -0.04 0.00 0.13 8 6 0.00 0.00 0.02 0.03 0.01 0.03 -0.04 0.01 0.11 9 6 0.00 -0.03 0.00 0.01 -0.01 0.05 -0.02 -0.01 0.03 10 1 0.01 -0.04 -0.02 0.03 -0.03 0.06 0.01 -0.02 -0.07 11 6 0.00 -0.03 0.00 -0.01 -0.03 0.00 0.01 -0.02 -0.05 12 6 -0.01 -0.02 0.01 -0.02 0.00 -0.04 -0.01 -0.02 0.03 13 1 -0.02 -0.03 -0.01 -0.04 0.00 -0.09 0.01 -0.02 -0.06 14 6 0.00 0.00 0.01 -0.01 0.04 0.00 -0.03 0.00 0.12 15 6 0.02 0.01 -0.02 -0.01 0.03 0.03 0.03 0.02 -0.12 16 1 0.03 0.01 -0.05 0.00 0.04 0.02 0.09 0.07 -0.36 17 6 0.04 -0.02 0.02 0.01 0.01 -0.01 0.00 -0.02 0.03 18 1 0.02 -0.04 0.01 0.04 0.03 0.00 -0.03 -0.02 0.03 19 6 0.02 -0.04 0.01 0.01 0.01 -0.01 -0.01 -0.03 0.01 20 1 0.01 -0.05 -0.01 0.00 0.01 -0.04 0.00 -0.02 0.01 21 1 0.03 -0.06 0.01 0.04 0.02 -0.01 -0.02 -0.06 0.00 22 6 -0.01 0.02 -0.01 0.00 0.00 0.02 0.00 -0.02 -0.02 23 1 -0.02 0.05 0.00 0.01 -0.05 0.01 -0.01 0.01 -0.02 24 1 -0.05 0.00 -0.04 0.00 0.01 0.06 -0.02 -0.03 -0.05 25 6 0.00 0.05 0.00 -0.02 -0.01 -0.01 0.02 0.01 0.01 26 1 -0.02 0.07 0.01 0.00 0.00 -0.06 -0.01 0.02 0.04 27 1 0.00 0.06 0.01 -0.05 -0.04 -0.02 0.05 0.03 0.02 28 6 0.05 0.05 0.00 -0.03 0.00 0.02 0.04 0.01 -0.01 29 1 0.05 0.07 -0.04 0.00 -0.01 0.08 0.01 0.01 -0.09 30 1 0.10 0.06 0.00 -0.10 0.01 0.02 0.12 0.00 -0.01 31 6 0.05 -0.01 0.03 0.00 0.00 -0.03 0.01 0.00 0.05 32 1 0.05 -0.01 0.03 0.01 0.02 -0.02 -0.01 0.00 0.04 33 6 -0.01 -0.03 0.02 -0.01 -0.01 0.01 0.02 0.02 0.00 34 1 -0.01 -0.03 0.04 -0.01 -0.01 0.04 0.03 0.02 -0.02 35 6 -0.01 -0.03 -0.01 -0.02 -0.01 0.01 0.02 0.02 -0.02 36 6 0.00 -0.03 -0.02 -0.01 -0.01 -0.01 0.01 0.03 0.01 37 1 0.00 -0.02 -0.06 -0.01 -0.01 -0.03 0.00 0.03 0.03 38 6 0.00 -0.02 0.02 0.00 -0.01 -0.01 -0.01 0.03 0.01 39 6 -0.01 -0.01 0.04 -0.01 -0.01 0.02 0.00 0.03 -0.03 40 1 -0.01 -0.01 0.03 -0.01 -0.01 0.03 0.00 0.02 -0.05 41 6 0.00 0.00 0.02 0.00 -0.01 0.01 -0.01 0.02 -0.02 42 6 -0.03 -0.01 0.00 -0.01 -0.02 0.00 0.00 0.03 0.00 43 8 0.00 0.05 -0.01 -0.02 -0.01 0.01 0.02 -0.03 -0.02 44 1 0.01 -0.01 0.01 0.01 0.00 -0.03 -0.03 0.02 0.03 45 1 0.00 -0.04 -0.02 -0.01 -0.06 -0.02 0.06 -0.03 -0.19 46 6 0.01 -0.01 -0.04 0.00 0.00 -0.01 0.00 0.00 0.02 47 6 -0.03 0.00 0.02 -0.01 0.00 0.01 0.01 0.00 -0.01 48 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 49 6 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.01 -0.01 50 6 0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 -0.01 -0.01 0.03 0.00 0.00 0.01 0.00 0.01 -0.02 53 6 0.01 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 54 1 0.01 -0.01 0.03 0.00 0.00 0.01 -0.01 0.00 -0.01 55 6 0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 56 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.01 0.01 0.03 0.00 0.00 0.01 0.00 -0.01 -0.02 58 1 0.02 0.00 -0.04 0.01 0.00 -0.01 -0.01 0.00 0.02 59 6 0.02 0.02 0.01 0.00 0.00 0.01 -0.01 -0.01 -0.01 60 6 0.02 0.01 0.01 0.03 0.01 0.00 -0.01 0.00 0.02 61 6 0.02 0.04 0.02 -0.01 0.00 0.01 0.02 -0.02 -0.01 62 1 -0.21 0.24 0.05 0.01 -0.02 0.02 0.05 -0.05 -0.03 63 1 0.27 0.14 -0.02 -0.03 -0.01 0.02 -0.01 -0.04 -0.03 64 1 -0.05 -0.24 0.04 -0.01 0.01 0.00 0.04 0.02 0.01 65 6 -0.01 0.03 -0.05 0.00 0.04 -0.01 0.01 -0.04 0.04 66 1 0.01 0.02 -0.09 0.07 0.06 -0.01 -0.01 -0.03 0.09 67 1 0.00 0.03 -0.07 -0.03 0.09 -0.05 0.02 -0.05 0.05 68 1 -0.06 0.06 -0.04 -0.02 0.01 0.00 0.06 -0.08 0.03 69 6 -0.01 -0.01 -0.02 -0.02 -0.02 -0.05 -0.07 -0.06 -0.01 70 1 -0.06 -0.01 -0.01 -0.13 -0.07 -0.03 -0.15 -0.11 0.00 71 1 0.01 -0.04 -0.06 -0.01 0.01 -0.16 -0.04 -0.10 -0.11 72 1 -0.03 -0.02 -0.02 0.01 0.00 -0.01 -0.11 -0.05 0.04 73 6 0.00 0.03 0.02 -0.04 -0.02 0.01 0.09 0.09 0.01 74 1 -0.04 0.08 0.03 0.01 -0.12 0.05 0.12 0.13 -0.14 75 1 -0.04 -0.01 -0.01 -0.02 0.09 -0.04 0.16 0.16 0.06 76 1 0.05 0.04 0.04 -0.18 -0.03 0.03 0.13 0.12 0.11 77 6 0.08 0.03 -0.01 0.04 0.01 -0.01 -0.07 -0.03 0.01 78 1 -0.15 -0.07 -0.30 0.05 0.05 -0.03 -0.02 -0.05 0.10 79 1 0.49 0.11 -0.10 0.05 0.00 -0.01 -0.18 -0.05 0.03 80 1 -0.03 0.09 0.37 0.07 -0.02 -0.02 -0.07 0.00 -0.10 81 6 0.01 0.04 -0.03 0.03 0.01 -0.01 0.03 0.00 -0.14 82 1 -0.01 0.02 -0.08 -0.12 0.10 0.47 -0.04 0.01 -0.05 83 1 0.01 0.02 -0.02 -0.10 0.31 -0.37 -0.12 0.03 -0.36 84 1 0.03 0.10 -0.03 0.32 -0.39 -0.11 0.28 -0.04 -0.21 85 1 -0.06 -0.01 -0.01 -0.01 0.01 0.01 0.03 -0.01 -0.02 86 1 0.04 -0.02 -0.09 0.00 -0.01 -0.02 -0.01 0.01 0.04 87 1 -0.03 -0.02 0.06 0.00 0.00 0.00 0.02 0.00 -0.03 49 50 51 A A A Frequencies -- 383.5540 385.4955 391.9735 Red. masses -- 2.5881 2.3479 2.6233 Frc consts -- 0.2243 0.2056 0.2375 IR Inten -- 5.0273 1.7370 15.3361 Atom AN X Y Z X Y Z X Y Z 1 25 0.01 0.04 0.02 -0.04 0.01 -0.01 -0.03 0.00 -0.02 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.01 0.02 -0.02 -0.02 -0.08 0.04 -0.01 -0.02 0.03 4 8 -0.04 -0.02 0.04 0.02 0.05 0.01 0.01 0.00 0.05 5 7 0.02 0.01 -0.06 0.00 -0.02 -0.03 -0.03 -0.01 0.14 6 7 0.00 0.00 0.00 0.00 0.01 0.01 0.02 -0.01 -0.12 7 6 0.00 0.00 -0.02 -0.01 -0.08 -0.01 -0.01 0.00 0.04 8 6 0.00 -0.01 0.00 -0.05 -0.01 -0.02 0.00 0.00 0.00 9 6 -0.01 -0.01 0.02 -0.05 0.01 -0.02 0.01 0.00 -0.03 10 1 -0.01 0.00 0.04 -0.06 0.03 -0.04 0.02 -0.01 -0.08 11 6 0.00 -0.01 0.00 -0.02 0.01 0.03 0.01 0.00 0.02 12 6 0.00 -0.01 -0.01 0.03 -0.05 0.01 0.01 0.00 0.02 13 1 0.00 -0.01 -0.01 0.08 -0.04 0.04 0.00 0.00 0.03 14 6 0.00 -0.01 0.00 0.02 -0.09 -0.04 0.01 0.00 0.00 15 6 0.00 -0.02 0.03 -0.01 -0.08 0.01 0.01 0.03 -0.07 16 1 -0.02 -0.04 0.13 -0.06 -0.10 0.07 0.04 0.07 -0.28 17 6 0.02 -0.01 -0.03 -0.01 -0.01 0.00 0.00 0.02 0.04 18 1 0.01 -0.04 -0.03 -0.03 -0.02 0.00 0.05 0.07 0.05 19 6 -0.03 -0.02 0.01 0.01 0.00 0.01 0.05 0.02 -0.03 20 1 -0.01 -0.06 0.09 0.01 0.02 0.01 0.01 0.05 -0.15 21 1 -0.11 0.00 0.02 0.01 0.01 0.01 0.18 -0.02 -0.04 22 6 -0.02 -0.02 -0.03 0.02 0.01 0.00 0.01 0.01 0.04 23 1 -0.03 0.03 -0.02 0.03 0.00 0.00 0.03 -0.07 0.04 24 1 -0.01 -0.03 -0.07 0.01 0.01 0.01 0.00 0.03 0.11 25 6 0.00 -0.01 0.02 0.03 0.02 0.00 -0.02 0.01 -0.03 26 1 -0.03 0.00 0.07 0.02 0.01 0.01 0.03 0.01 -0.12 27 1 0.05 0.02 0.03 0.04 0.02 0.00 -0.10 -0.05 -0.05 28 6 0.04 -0.01 -0.02 0.00 0.02 0.00 -0.05 0.01 0.03 29 1 0.03 0.01 -0.06 0.00 0.00 0.01 -0.02 -0.01 0.12 30 1 0.07 -0.03 -0.02 0.00 0.03 0.00 -0.15 0.05 0.04 31 6 0.03 0.00 -0.01 0.00 0.01 0.01 -0.02 0.01 -0.02 32 1 0.05 -0.02 -0.01 -0.01 0.02 0.01 -0.05 0.08 -0.01 33 6 -0.05 -0.02 0.09 0.02 0.03 -0.02 -0.01 0.00 -0.02 34 1 -0.10 -0.01 0.24 0.02 0.04 -0.05 -0.04 0.02 0.04 35 6 0.01 -0.02 -0.07 0.03 0.03 0.02 0.01 0.00 0.04 36 6 0.01 0.02 -0.04 0.03 -0.01 0.02 0.03 -0.01 0.02 37 1 -0.03 0.05 -0.03 0.05 -0.03 0.02 0.05 -0.02 0.00 38 6 0.01 0.04 0.04 -0.01 -0.02 -0.01 0.03 -0.02 0.00 39 6 0.04 0.01 0.02 -0.03 0.00 -0.01 0.01 -0.02 0.02 40 1 0.02 0.03 0.10 -0.04 -0.01 -0.04 0.02 -0.02 0.03 41 6 0.06 -0.04 -0.07 -0.02 0.03 0.01 0.01 -0.01 0.03 42 6 0.03 -0.04 -0.08 0.01 0.04 0.02 0.01 0.00 0.04 43 8 -0.05 0.02 0.01 0.02 0.03 -0.01 0.03 0.05 -0.03 44 1 -0.02 0.08 0.13 -0.01 -0.05 -0.02 0.05 -0.03 -0.04 45 1 0.00 -0.01 -0.01 -0.01 0.06 0.07 0.00 0.01 0.03 46 6 0.02 -0.01 -0.10 0.02 -0.01 -0.06 0.03 -0.02 -0.13 47 6 -0.06 0.01 0.03 -0.03 0.00 0.00 -0.08 0.01 0.02 48 6 0.02 -0.02 -0.03 0.01 -0.01 -0.02 0.02 -0.03 -0.06 49 6 0.00 -0.01 0.06 -0.01 0.00 0.03 0.00 -0.01 0.06 50 6 0.03 -0.01 0.02 0.01 0.00 0.01 0.02 0.00 0.03 51 6 0.01 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 0.02 52 1 -0.03 -0.01 0.12 -0.02 0.00 0.06 -0.03 -0.01 0.14 53 6 0.01 0.02 0.06 0.00 0.00 0.03 0.01 0.02 0.06 54 1 0.05 -0.01 0.03 0.01 0.00 0.02 0.04 0.00 0.07 55 6 0.04 0.01 -0.04 0.02 0.00 -0.03 0.05 0.00 -0.06 56 1 0.00 0.00 -0.01 -0.01 0.00 0.02 -0.02 0.01 0.04 57 1 0.00 0.03 0.12 0.00 0.01 0.05 0.00 0.03 0.12 58 1 0.06 0.01 -0.11 0.03 0.00 -0.07 0.07 0.00 -0.15 59 6 0.03 -0.03 -0.03 -0.01 0.00 0.00 -0.01 0.00 0.00 60 6 -0.01 0.00 0.00 -0.02 0.02 -0.01 0.00 -0.01 0.00 61 6 -0.09 0.10 -0.02 0.03 -0.04 -0.01 -0.06 -0.06 0.01 62 1 0.05 -0.02 -0.07 -0.01 -0.01 0.00 0.15 -0.25 0.05 63 1 -0.29 0.10 0.20 0.08 -0.04 -0.07 -0.30 -0.16 0.02 64 1 -0.11 0.37 -0.18 0.04 -0.11 0.04 -0.03 0.17 -0.05 65 6 0.01 -0.08 -0.05 0.01 -0.02 0.03 -0.01 0.04 -0.02 66 1 -0.07 -0.12 -0.08 -0.01 -0.02 0.04 0.03 0.05 -0.04 67 1 0.07 -0.15 -0.03 0.01 -0.02 0.05 -0.03 0.07 -0.02 68 1 -0.02 -0.02 -0.04 0.05 -0.02 0.02 -0.03 0.06 -0.01 69 6 0.00 0.00 0.02 0.08 0.11 0.06 -0.01 -0.02 0.01 70 1 0.04 0.04 0.01 0.10 -0.05 0.04 0.02 0.03 0.00 71 1 -0.01 0.00 0.07 -0.01 0.28 0.04 0.00 -0.06 0.05 72 1 -0.01 0.00 0.00 0.26 0.16 0.18 -0.06 -0.04 -0.03 73 6 0.02 0.00 -0.01 0.06 -0.03 -0.03 0.01 0.02 0.00 74 1 0.06 -0.03 -0.06 0.13 -0.11 -0.10 -0.02 0.08 -0.01 75 1 0.07 0.05 0.03 0.15 0.02 0.06 -0.01 -0.03 0.01 76 1 -0.01 0.00 0.01 0.00 -0.05 -0.08 0.08 0.03 0.01 77 6 -0.04 0.00 0.11 -0.02 -0.01 -0.01 0.01 0.00 -0.03 78 1 -0.02 -0.11 0.22 -0.03 -0.02 -0.02 0.09 0.09 0.02 79 1 -0.11 0.14 0.12 -0.02 -0.03 -0.01 -0.09 -0.06 -0.01 80 1 -0.06 0.02 0.16 -0.04 0.01 -0.02 0.08 -0.05 -0.16 81 6 -0.01 0.00 -0.02 -0.05 0.10 0.00 0.00 -0.01 -0.01 82 1 -0.05 0.01 0.05 -0.26 0.14 0.33 0.06 -0.04 -0.18 83 1 -0.04 0.05 -0.10 -0.10 0.39 -0.24 0.03 -0.13 0.10 84 1 0.06 -0.05 -0.04 0.13 -0.15 -0.07 -0.07 0.12 0.02 85 1 -0.14 0.02 0.01 -0.07 -0.01 -0.02 -0.17 -0.02 -0.06 86 1 0.02 -0.03 -0.16 0.03 -0.02 -0.09 0.04 -0.04 -0.19 87 1 -0.06 -0.03 0.09 -0.03 -0.02 0.05 -0.08 -0.04 0.12 52 53 54 A A A Frequencies -- 397.0332 400.0272 413.5942 Red. masses -- 2.7406 3.2479 2.9490 Frc consts -- 0.2545 0.3062 0.2972 IR Inten -- 9.7453 22.4476 4.4901 Atom AN X Y Z X Y Z X Y Z 1 25 -0.05 0.01 0.01 0.07 0.05 0.02 -0.02 0.02 0.01 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.01 0.01 -0.02 0.03 0.03 0.00 -0.01 -0.01 -0.01 4 8 0.02 -0.01 -0.04 0.00 -0.02 -0.03 0.01 0.01 -0.02 5 7 0.03 0.02 -0.11 0.01 -0.01 0.00 0.00 0.01 0.02 6 7 -0.03 -0.01 0.13 -0.02 0.02 0.03 0.00 0.00 0.01 7 6 0.00 0.02 -0.03 0.00 -0.04 0.01 0.00 0.00 -0.01 8 6 0.03 0.00 -0.01 -0.05 -0.01 0.01 0.00 0.00 -0.01 9 6 0.01 -0.01 0.03 -0.03 0.00 -0.02 0.00 -0.01 0.00 10 1 0.00 -0.01 0.07 -0.03 0.01 -0.04 0.00 -0.01 0.01 11 6 0.01 -0.02 0.00 -0.02 0.01 -0.01 0.00 -0.01 0.00 12 6 0.00 0.01 -0.02 0.00 -0.02 0.02 0.01 -0.01 0.00 13 1 -0.02 0.00 -0.04 0.02 -0.02 0.05 0.00 -0.01 0.00 14 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.01 0.00 0.00 15 6 0.00 0.02 0.05 0.00 -0.05 -0.02 0.00 0.01 0.00 16 1 -0.01 -0.01 0.21 -0.01 -0.05 -0.05 0.00 0.01 -0.03 17 6 0.04 -0.04 -0.01 -0.03 0.03 0.00 0.02 0.00 -0.01 18 1 -0.02 -0.10 -0.02 -0.03 0.05 0.00 0.05 0.00 -0.01 19 6 -0.01 -0.06 0.02 -0.04 0.03 0.00 0.00 -0.01 0.00 20 1 0.01 -0.10 0.08 -0.03 0.03 0.03 0.00 -0.03 0.02 21 1 -0.08 -0.06 0.03 -0.07 0.04 0.00 -0.02 0.00 0.00 22 6 -0.03 -0.01 -0.03 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 23 1 -0.04 0.06 -0.03 -0.01 -0.01 -0.01 -0.01 0.00 0.00 24 1 -0.06 -0.03 -0.10 0.03 0.00 0.00 -0.01 -0.01 -0.01 25 6 0.01 0.03 0.02 0.00 -0.04 0.01 -0.01 -0.01 0.00 26 1 -0.04 0.06 0.06 -0.01 -0.03 0.01 -0.01 0.00 0.00 27 1 0.04 0.05 0.03 0.01 -0.03 0.01 -0.01 -0.01 0.00 28 6 0.09 0.03 0.00 0.01 -0.03 -0.01 0.01 0.00 0.00 29 1 0.06 0.08 -0.09 -0.01 -0.03 -0.06 0.02 0.01 0.02 30 1 0.19 0.01 -0.01 0.05 -0.06 -0.01 -0.01 -0.01 0.00 31 6 0.06 -0.02 0.05 -0.02 0.01 0.01 0.02 -0.01 -0.02 32 1 0.09 -0.08 0.04 -0.02 0.01 0.01 0.04 -0.03 -0.02 33 6 0.04 -0.02 -0.07 -0.01 -0.05 -0.08 0.00 -0.01 0.00 34 1 0.12 -0.04 -0.30 0.06 -0.10 -0.20 0.01 -0.01 -0.02 35 6 -0.02 0.00 0.04 -0.09 -0.04 0.03 -0.01 0.00 0.01 36 6 -0.01 0.06 0.04 -0.07 -0.01 0.00 0.00 0.01 0.00 37 1 -0.04 0.08 0.03 -0.08 0.01 -0.05 0.00 0.01 -0.01 38 6 0.04 0.06 -0.02 0.00 0.00 -0.03 0.01 0.01 0.00 39 6 0.04 0.04 -0.02 0.02 -0.03 0.02 0.00 0.01 0.00 40 1 0.08 0.03 -0.07 0.06 -0.02 -0.01 0.00 0.01 0.01 41 6 -0.01 0.00 0.05 -0.01 -0.05 0.06 0.00 0.00 0.00 42 6 -0.03 0.00 0.04 -0.07 -0.06 0.04 -0.01 0.00 -0.01 43 8 -0.01 0.01 0.01 -0.05 -0.03 0.00 0.02 -0.03 0.00 44 1 0.07 0.06 -0.07 0.05 0.04 -0.09 0.01 0.01 -0.01 45 1 0.01 -0.04 -0.01 0.00 0.03 -0.02 0.00 0.00 0.01 46 6 0.01 -0.01 -0.07 0.00 0.00 0.00 0.01 0.00 -0.05 47 6 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.02 48 6 0.01 -0.01 -0.03 0.00 0.00 0.01 0.01 -0.01 -0.02 49 6 0.00 0.00 0.04 0.00 0.00 0.00 0.05 -0.03 -0.17 50 6 0.01 0.00 0.00 0.00 0.00 -0.01 -0.05 0.03 0.21 51 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.07 0.02 0.20 52 1 -0.01 0.00 0.08 0.01 0.00 -0.01 0.13 -0.06 -0.42 53 6 0.00 0.01 0.04 0.00 0.00 -0.01 0.06 -0.02 -0.16 54 1 0.03 0.00 -0.01 0.00 0.00 -0.02 -0.12 0.07 0.49 55 6 0.03 0.00 -0.02 0.00 0.00 0.01 0.02 0.00 -0.03 56 1 0.01 0.00 0.00 0.01 0.00 -0.01 -0.14 0.05 0.41 57 1 -0.01 0.01 0.07 0.00 0.00 -0.02 0.13 -0.05 -0.36 58 1 0.04 0.00 -0.06 0.00 0.00 0.02 0.03 0.00 -0.09 59 6 -0.02 -0.01 0.03 0.02 -0.03 0.05 0.01 -0.01 0.00 60 6 0.04 0.00 0.00 -0.08 0.00 0.01 0.00 0.00 0.00 61 6 -0.03 -0.08 0.03 -0.03 0.03 0.06 -0.02 0.01 0.00 62 1 0.17 -0.26 0.07 -0.02 0.02 0.06 0.00 -0.01 -0.01 63 1 -0.24 -0.20 0.00 -0.07 0.05 0.15 -0.05 0.01 0.04 64 1 0.02 0.11 0.02 -0.06 0.08 -0.02 -0.03 0.05 -0.04 65 6 -0.03 0.06 0.00 0.00 0.13 -0.09 0.01 0.00 -0.01 66 1 0.04 0.07 -0.04 0.16 0.14 -0.23 0.02 0.00 -0.02 67 1 -0.07 0.11 -0.01 -0.08 0.23 -0.14 0.01 0.00 -0.01 68 1 -0.06 0.08 0.01 -0.14 0.21 -0.07 0.00 0.00 -0.01 69 6 -0.01 -0.03 -0.04 -0.01 0.05 0.09 0.01 0.00 0.00 70 1 -0.04 0.01 -0.02 0.08 0.03 0.06 0.01 0.01 0.00 71 1 0.02 -0.07 -0.06 -0.06 0.10 0.17 0.00 0.01 0.00 72 1 -0.05 -0.04 -0.07 0.03 0.06 0.11 0.01 0.00 -0.01 73 6 -0.04 -0.01 0.02 0.10 0.03 -0.02 -0.01 0.00 0.00 74 1 -0.06 -0.01 0.10 0.12 0.10 -0.21 -0.01 0.00 0.01 75 1 -0.08 -0.02 -0.04 0.18 -0.02 0.12 -0.02 -0.01 -0.01 76 1 -0.05 -0.01 0.02 0.24 0.05 -0.03 0.00 0.00 0.00 77 6 -0.02 -0.05 -0.07 0.10 -0.04 -0.02 0.00 -0.01 0.01 78 1 0.08 0.10 -0.03 0.12 0.09 -0.08 0.00 -0.03 0.03 79 1 -0.15 -0.20 -0.04 0.15 -0.09 -0.03 -0.02 0.00 0.02 80 1 0.05 -0.08 -0.31 0.17 -0.11 -0.05 -0.01 -0.01 0.01 81 6 0.03 0.01 0.02 -0.06 -0.02 -0.07 0.00 0.01 0.00 82 1 0.02 0.02 0.03 -0.07 -0.03 -0.11 -0.01 0.01 0.01 83 1 0.04 0.03 0.02 -0.12 -0.05 -0.13 0.01 0.02 0.01 84 1 0.02 0.00 0.02 0.03 0.02 -0.09 -0.01 0.01 0.01 85 1 -0.07 0.01 -0.01 0.01 0.02 0.03 -0.06 0.00 -0.04 86 1 0.02 -0.03 -0.11 0.00 -0.01 -0.02 -0.01 0.01 -0.02 87 1 -0.03 -0.02 0.01 0.01 0.00 -0.03 -0.01 -0.02 0.00 55 56 57 A A A Frequencies -- 424.0410 430.3881 434.3038 Red. masses -- 4.1306 3.0760 3.1883 Frc consts -- 0.4376 0.3357 0.3543 IR Inten -- 15.3913 9.0943 8.6599 Atom AN X Y Z X Y Z X Y Z 1 25 -0.07 0.07 0.02 0.04 -0.02 -0.02 0.03 -0.04 -0.02 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.02 -0.03 -0.03 0.02 0.01 -0.04 0.02 0.04 0.01 4 8 0.04 0.06 -0.07 -0.04 -0.04 0.04 0.02 -0.03 -0.02 5 7 0.00 0.01 0.15 0.01 -0.01 0.03 0.01 -0.01 0.01 6 7 -0.02 -0.02 0.03 -0.01 -0.01 0.05 -0.03 -0.01 0.09 7 6 -0.02 -0.01 0.02 -0.03 0.01 0.11 0.01 0.02 -0.01 8 6 0.00 -0.02 -0.02 -0.01 0.00 0.01 0.01 0.00 0.00 9 6 -0.02 -0.04 0.02 -0.04 -0.01 0.08 0.01 -0.02 -0.01 10 1 -0.02 -0.04 0.03 -0.02 -0.02 0.07 0.02 -0.03 0.00 11 6 0.01 -0.04 0.01 0.00 -0.03 -0.03 -0.01 -0.02 0.00 12 6 0.02 -0.04 -0.02 0.00 -0.02 -0.03 -0.02 0.00 0.00 13 1 0.01 -0.05 -0.08 0.03 -0.03 -0.21 -0.05 0.00 0.00 14 6 0.02 0.00 0.04 -0.04 0.01 0.15 0.00 0.02 -0.02 15 6 0.03 0.03 -0.02 0.03 0.02 -0.06 0.01 0.00 0.01 16 1 0.05 0.07 -0.26 0.09 0.07 -0.27 0.03 0.00 0.03 17 6 0.10 0.02 -0.04 0.01 0.02 -0.02 0.02 0.00 0.00 18 1 0.24 0.06 -0.03 0.00 0.04 -0.01 0.03 0.00 0.00 19 6 0.00 -0.01 0.00 -0.02 0.03 0.00 0.03 0.01 0.01 20 1 -0.01 -0.10 0.05 -0.01 0.00 0.05 0.01 0.00 -0.02 21 1 -0.05 0.04 0.00 -0.06 0.06 0.01 0.05 0.02 0.01 22 6 -0.03 0.00 0.01 -0.01 0.01 0.00 0.01 0.04 0.02 23 1 -0.04 -0.01 0.01 -0.02 0.03 0.00 0.01 0.06 0.02 24 1 -0.02 0.00 0.01 0.02 0.01 -0.02 0.00 0.03 -0.01 25 6 -0.04 -0.02 0.00 -0.01 -0.01 0.01 -0.01 0.01 0.00 26 1 -0.03 0.02 -0.06 -0.01 -0.01 0.01 0.02 0.00 -0.03 27 1 -0.09 -0.06 -0.01 -0.01 -0.01 0.01 -0.04 0.01 0.00 28 6 0.02 -0.01 0.03 0.02 -0.01 -0.01 -0.02 0.01 0.00 29 1 0.08 0.05 0.13 0.01 0.01 -0.06 -0.01 0.03 0.03 30 1 -0.09 -0.02 0.03 0.07 -0.03 -0.01 -0.05 0.00 0.00 31 6 0.09 -0.03 -0.07 0.01 -0.01 0.02 0.00 -0.02 -0.01 32 1 0.15 -0.07 -0.07 0.03 -0.05 0.01 0.00 -0.07 -0.01 33 6 -0.01 -0.04 -0.01 0.00 -0.02 0.00 0.04 -0.02 -0.09 34 1 0.04 -0.05 -0.14 0.01 -0.02 0.00 0.15 -0.05 -0.41 35 6 -0.05 -0.02 0.07 0.01 -0.01 -0.04 -0.08 0.01 0.15 36 6 0.01 0.00 -0.02 -0.01 0.02 0.00 0.01 0.01 -0.02 37 1 0.02 0.02 -0.10 -0.03 0.04 0.03 0.08 0.00 -0.18 38 6 0.02 0.01 -0.02 0.01 0.02 0.02 0.02 0.01 -0.03 39 6 -0.01 0.02 0.05 0.03 0.01 -0.02 -0.03 0.02 0.07 40 1 -0.02 0.03 0.08 0.05 0.01 -0.04 0.00 0.01 0.02 41 6 0.00 -0.01 -0.01 0.01 0.00 0.01 -0.02 0.01 0.04 42 6 -0.03 0.00 0.01 0.00 -0.02 0.00 -0.06 0.01 0.13 43 8 0.12 -0.13 0.00 -0.06 0.05 -0.03 -0.06 0.06 -0.02 44 1 0.05 0.01 -0.08 -0.01 0.04 0.05 0.09 -0.01 -0.18 45 1 0.02 -0.03 0.00 0.04 -0.04 -0.17 -0.02 -0.03 0.01 46 6 0.05 -0.04 0.03 -0.02 0.02 0.00 -0.02 0.02 -0.02 47 6 0.10 -0.05 -0.04 -0.04 0.02 0.01 -0.05 0.01 0.00 48 6 -0.01 0.05 0.02 0.00 -0.02 0.00 0.00 -0.02 0.00 49 6 -0.03 0.06 0.02 0.01 -0.02 0.00 0.01 -0.03 0.01 50 6 -0.03 0.01 -0.07 0.02 -0.01 0.01 0.02 -0.01 0.01 51 6 0.01 0.01 -0.06 0.00 0.00 0.01 0.01 -0.01 0.01 52 1 -0.03 0.07 0.06 0.01 -0.03 -0.01 0.01 -0.03 0.00 53 6 -0.06 -0.02 0.01 0.02 0.01 0.00 0.02 0.01 0.00 54 1 -0.06 0.01 -0.17 0.04 -0.01 0.03 0.05 -0.02 0.01 55 6 -0.05 -0.03 0.01 0.02 0.01 0.00 0.02 0.01 0.00 56 1 0.07 -0.01 -0.11 -0.02 0.00 0.01 -0.02 0.00 0.00 57 1 -0.08 -0.03 0.04 0.03 0.01 0.00 0.03 0.02 0.00 58 1 -0.06 -0.04 0.05 0.02 0.02 -0.01 0.02 0.02 0.00 59 6 0.05 -0.05 -0.03 -0.03 0.03 0.01 0.03 0.00 -0.12 60 6 0.02 -0.01 -0.05 0.00 -0.02 -0.13 -0.03 0.00 0.01 61 6 -0.05 0.05 -0.02 0.01 -0.02 0.00 -0.04 0.01 -0.14 62 1 -0.03 0.04 -0.04 0.01 -0.02 0.02 -0.11 0.06 -0.08 63 1 -0.12 0.08 0.13 0.03 -0.04 -0.07 -0.01 0.04 -0.11 64 1 -0.10 0.15 -0.15 0.03 -0.06 0.05 -0.10 -0.06 -0.19 65 6 0.06 -0.02 -0.04 -0.04 0.01 0.01 0.11 -0.07 0.02 66 1 0.08 -0.01 -0.06 -0.07 0.00 0.02 0.03 -0.04 0.17 67 1 0.05 0.00 -0.03 -0.02 -0.02 0.02 0.10 -0.08 0.09 68 1 0.06 0.00 -0.05 -0.04 0.02 0.01 0.28 -0.17 -0.01 69 6 0.07 0.02 -0.01 0.14 0.00 0.01 -0.03 0.01 0.01 70 1 0.13 0.01 -0.02 0.32 -0.07 -0.04 -0.04 -0.01 0.01 71 1 0.03 0.06 0.05 0.07 0.09 0.15 -0.04 0.03 0.00 72 1 0.11 0.02 0.00 0.19 0.03 0.09 0.00 0.02 0.02 73 6 -0.04 0.01 -0.04 -0.06 0.02 -0.14 0.01 0.01 0.00 74 1 -0.09 0.05 0.02 -0.10 0.06 -0.09 0.02 0.01 -0.04 75 1 -0.10 -0.03 -0.10 -0.12 0.01 -0.21 0.03 0.01 0.03 76 1 -0.02 0.02 -0.03 -0.05 0.03 -0.10 0.02 0.01 0.00 77 6 0.00 -0.04 0.07 -0.01 0.03 -0.03 -0.04 0.07 0.07 78 1 -0.01 -0.13 0.13 0.00 0.07 -0.06 -0.03 -0.10 0.22 79 1 -0.03 0.07 0.07 0.01 -0.01 -0.03 -0.10 0.31 0.08 80 1 -0.04 -0.01 0.12 0.02 0.01 -0.05 -0.08 0.09 0.21 81 6 -0.03 0.04 0.05 -0.08 0.02 0.10 -0.02 -0.03 -0.02 82 1 -0.09 0.04 0.09 -0.12 0.04 0.22 0.02 -0.02 -0.02 83 1 0.05 0.13 0.11 0.08 0.16 0.24 -0.04 -0.06 -0.04 84 1 -0.13 0.01 0.07 -0.31 -0.10 0.15 0.01 -0.03 -0.02 85 1 0.18 -0.04 0.01 -0.07 0.00 -0.02 -0.09 0.00 -0.03 86 1 0.09 -0.06 0.00 -0.04 0.02 0.01 -0.03 0.02 -0.03 87 1 0.11 -0.01 -0.14 -0.05 0.00 0.05 -0.05 -0.01 0.05 58 59 60 A A A Frequencies -- 449.1990 469.1956 472.7487 Red. masses -- 3.6721 3.3929 3.6051 Frc consts -- 0.4366 0.4401 0.4747 IR Inten -- 9.9366 5.0523 12.1611 Atom AN X Y Z X Y Z X Y Z 1 25 0.01 -0.01 -0.02 0.01 0.02 0.02 0.01 -0.03 -0.02 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.01 0.07 0.02 0.04 0.00 -0.02 -0.03 0.01 0.04 4 8 -0.04 -0.02 0.01 -0.02 0.04 -0.01 -0.02 0.07 0.02 5 7 0.05 0.01 0.13 -0.02 -0.01 -0.08 0.00 -0.09 0.10 6 7 -0.04 -0.08 0.10 -0.01 -0.06 0.05 -0.02 0.03 0.13 7 6 -0.01 0.02 -0.06 0.03 -0.01 0.02 -0.03 0.00 0.00 8 6 -0.01 -0.02 -0.01 0.02 0.00 0.02 -0.02 0.00 -0.02 9 6 -0.01 -0.06 -0.04 0.03 0.02 0.03 -0.02 0.01 -0.02 10 1 0.00 -0.07 -0.04 0.03 0.01 0.03 -0.03 0.02 -0.03 11 6 -0.02 -0.06 0.03 0.02 0.01 -0.01 -0.03 0.02 0.01 12 6 -0.02 -0.03 0.00 0.01 0.01 0.01 -0.01 0.02 -0.02 13 1 -0.09 -0.04 0.06 0.03 0.01 0.00 0.01 0.02 -0.02 14 6 0.03 0.02 -0.08 0.00 -0.01 0.03 -0.02 -0.01 -0.01 15 6 0.05 0.00 0.05 -0.02 0.01 -0.03 0.02 -0.07 0.01 16 1 0.04 0.00 0.03 -0.01 0.01 0.01 0.07 -0.04 -0.09 17 6 0.13 0.05 -0.07 0.02 -0.14 0.04 0.02 0.00 -0.08 18 1 0.27 0.11 -0.06 0.02 -0.26 0.02 0.12 0.05 -0.07 19 6 0.02 0.06 0.00 0.20 -0.11 0.06 -0.03 0.02 0.00 20 1 -0.01 -0.08 0.04 0.10 -0.07 -0.20 0.03 -0.02 0.16 21 1 0.00 0.15 0.02 0.42 -0.20 0.04 -0.18 0.12 0.02 22 6 -0.04 0.10 0.04 0.04 0.11 0.05 0.04 -0.03 -0.01 23 1 -0.08 0.19 0.05 0.08 0.25 0.06 0.07 -0.15 -0.01 24 1 0.03 0.09 -0.06 -0.11 0.04 -0.12 0.01 -0.01 0.12 25 6 -0.09 -0.04 0.02 -0.01 0.10 -0.01 0.06 0.03 -0.01 26 1 -0.01 -0.05 -0.09 0.09 -0.06 0.03 0.02 -0.01 0.11 27 1 -0.19 -0.08 0.00 -0.01 0.17 0.00 0.15 0.10 0.01 28 6 -0.02 -0.05 -0.01 -0.20 0.04 -0.06 -0.03 0.03 0.00 29 1 0.04 0.07 0.06 -0.14 0.00 0.13 0.02 -0.02 0.17 30 1 -0.09 -0.09 -0.02 -0.37 0.08 -0.05 -0.21 0.06 0.01 31 6 0.07 -0.10 -0.08 -0.08 -0.10 -0.06 0.01 0.00 -0.06 32 1 0.16 -0.23 -0.09 -0.15 -0.16 -0.07 0.09 -0.11 -0.07 33 6 0.00 -0.05 0.05 0.01 -0.03 0.03 0.03 0.05 0.03 34 1 -0.02 -0.03 0.04 0.00 -0.01 0.01 0.06 0.04 -0.06 35 6 0.04 -0.03 -0.06 0.00 -0.01 -0.01 0.02 0.04 -0.02 36 6 0.02 0.04 0.02 0.00 0.03 -0.01 0.00 -0.01 -0.02 37 1 -0.04 0.08 0.08 -0.03 0.04 0.00 0.03 -0.04 0.00 38 6 0.03 0.05 0.04 -0.01 0.03 0.00 -0.06 -0.01 0.01 39 6 0.04 0.05 -0.04 -0.02 0.05 -0.02 -0.05 0.01 -0.05 40 1 0.04 0.05 -0.03 -0.03 0.05 -0.01 -0.08 0.01 -0.07 41 6 0.01 0.02 -0.02 -0.02 0.01 -0.03 -0.03 0.03 -0.04 42 6 0.01 -0.01 -0.06 -0.02 0.01 -0.03 -0.01 0.05 -0.01 43 8 -0.01 0.01 -0.02 -0.01 -0.03 0.02 0.02 -0.02 -0.03 44 1 -0.01 0.05 0.11 -0.03 0.02 0.02 -0.10 -0.04 0.05 45 1 -0.04 -0.05 0.12 0.03 -0.01 -0.05 -0.04 0.03 0.03 46 6 -0.01 0.01 0.01 0.00 0.00 0.00 -0.12 0.05 0.00 47 6 -0.01 0.01 0.01 0.00 0.00 0.01 -0.12 0.03 -0.08 48 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.04 -0.05 0.04 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.07 0.03 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.03 -0.01 52 1 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.05 -0.06 0.01 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.05 0.00 54 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.14 -0.03 -0.02 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.05 0.05 56 1 0.00 0.00 -0.02 0.00 0.00 0.00 -0.01 -0.01 -0.08 57 1 0.01 0.00 0.00 0.00 0.00 0.00 0.06 0.03 -0.03 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.06 0.07 59 6 -0.05 0.06 0.03 0.01 -0.03 0.02 0.05 -0.07 0.04 60 6 -0.06 0.00 0.05 -0.02 -0.01 -0.02 0.05 0.01 0.01 61 6 0.05 -0.05 0.02 0.01 0.01 0.03 0.00 0.04 0.06 62 1 0.05 -0.05 0.04 0.00 0.02 -0.01 -0.03 0.08 0.00 63 1 0.10 -0.09 -0.13 0.01 0.04 0.08 0.00 0.10 0.21 64 1 0.10 -0.13 0.14 0.00 0.04 0.01 -0.04 0.10 -0.02 65 6 -0.07 -0.02 0.05 0.00 0.02 -0.02 0.04 0.03 -0.05 66 1 -0.14 -0.03 0.07 0.05 0.02 -0.06 0.15 0.04 -0.14 67 1 -0.02 -0.07 0.05 -0.02 0.05 -0.03 -0.02 0.10 -0.10 68 1 -0.07 -0.03 0.05 -0.03 0.04 -0.01 -0.06 0.08 -0.04 69 6 -0.06 0.05 0.04 0.01 0.02 0.01 0.00 -0.04 -0.03 70 1 -0.08 0.05 0.04 0.06 0.01 0.00 -0.04 0.00 -0.01 71 1 -0.08 0.10 0.02 -0.01 0.05 0.05 0.04 -0.11 -0.06 72 1 0.01 0.05 0.03 0.04 0.02 0.02 -0.07 -0.05 -0.05 73 6 0.06 -0.01 0.03 0.00 0.01 -0.03 -0.02 -0.01 0.03 74 1 0.12 -0.02 -0.11 -0.01 0.04 -0.06 -0.05 -0.02 0.12 75 1 0.15 0.03 0.13 0.00 0.01 -0.02 -0.07 -0.04 -0.02 76 1 0.07 -0.01 0.02 0.04 0.02 -0.01 -0.04 -0.02 0.01 77 6 -0.04 0.04 -0.06 0.01 -0.05 0.01 0.03 -0.12 0.03 78 1 -0.05 0.10 -0.12 0.00 -0.05 0.00 0.01 -0.14 0.03 79 1 -0.02 -0.06 -0.07 0.01 -0.08 0.01 0.01 -0.17 0.04 80 1 -0.03 0.04 -0.12 0.00 -0.04 -0.01 0.00 -0.07 -0.01 81 6 -0.04 -0.02 -0.06 -0.03 -0.02 0.00 0.06 0.04 0.01 82 1 -0.04 -0.03 -0.08 -0.02 -0.02 0.02 0.03 0.03 -0.01 83 1 -0.12 -0.06 -0.14 -0.02 -0.02 0.02 0.07 0.04 0.02 84 1 0.08 0.01 -0.09 -0.06 -0.04 0.01 0.05 0.07 0.02 85 1 -0.01 -0.01 -0.02 0.00 0.02 0.03 -0.15 -0.01 -0.14 86 1 -0.01 0.01 0.02 0.00 -0.01 -0.01 -0.20 0.09 0.08 87 1 -0.01 0.00 0.01 0.00 0.01 0.00 -0.13 0.01 -0.01 61 62 63 A A A Frequencies -- 482.9828 490.3378 492.1676 Red. masses -- 3.6378 4.2980 3.1582 Frc consts -- 0.5000 0.6088 0.4507 IR Inten -- 18.0296 7.6404 43.4977 Atom AN X Y Z X Y Z X Y Z 1 25 0.03 0.03 -0.02 0.03 0.09 0.03 0.05 -0.03 -0.02 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.01 0.03 0.02 -0.05 -0.04 0.02 -0.05 -0.03 0.03 4 8 -0.01 -0.04 0.02 0.03 -0.03 -0.02 -0.01 0.06 0.02 5 7 -0.01 -0.11 0.07 0.01 -0.01 -0.02 0.05 0.00 -0.03 6 7 -0.05 0.02 0.11 0.00 -0.03 -0.06 0.02 -0.03 -0.02 7 6 -0.03 -0.03 0.01 -0.05 -0.07 0.02 -0.05 -0.02 0.02 8 6 -0.03 -0.01 0.00 -0.08 -0.01 0.00 -0.06 0.01 -0.01 9 6 -0.02 0.04 -0.02 -0.08 0.04 -0.03 -0.08 0.01 -0.03 10 1 -0.03 0.05 -0.05 -0.11 0.08 -0.07 -0.09 0.02 -0.06 11 6 -0.03 0.05 0.00 -0.04 0.07 -0.02 -0.06 0.02 -0.01 12 6 -0.01 0.03 -0.01 0.00 0.00 0.01 -0.02 -0.01 -0.01 13 1 0.04 0.03 0.00 0.08 0.01 0.01 0.02 -0.01 -0.03 14 6 -0.04 -0.04 -0.01 -0.02 -0.07 0.01 -0.02 -0.03 0.01 15 6 0.00 -0.11 -0.01 -0.01 -0.09 -0.03 0.03 -0.05 0.00 16 1 0.05 -0.09 -0.10 -0.03 -0.10 -0.05 0.02 -0.06 0.03 17 6 -0.02 -0.02 -0.06 0.00 -0.01 0.03 0.03 0.03 0.02 18 1 0.06 0.00 -0.06 -0.03 -0.03 0.02 -0.02 0.03 0.02 19 6 -0.02 -0.01 0.00 0.04 0.01 0.01 0.03 0.06 0.01 20 1 0.05 -0.01 0.16 -0.01 0.01 -0.10 -0.04 0.03 -0.13 21 1 -0.16 0.07 0.02 0.15 -0.02 0.01 0.17 0.05 0.00 22 6 0.06 -0.04 -0.01 0.00 0.07 0.03 -0.03 0.11 0.05 23 1 0.12 -0.21 -0.02 -0.02 0.17 0.03 -0.10 0.32 0.05 24 1 -0.03 -0.01 0.17 0.01 0.04 -0.09 0.08 0.07 -0.19 25 6 0.09 0.09 -0.02 -0.03 0.00 0.00 -0.09 -0.08 0.03 26 1 0.03 0.01 0.18 0.03 -0.01 -0.08 0.02 -0.04 -0.20 27 1 0.24 0.20 0.01 -0.11 -0.04 -0.01 -0.27 -0.19 -0.01 28 6 -0.06 0.07 -0.01 -0.01 -0.01 -0.01 0.03 -0.07 -0.01 29 1 -0.01 -0.03 0.20 -0.02 0.01 -0.06 -0.01 0.04 -0.19 30 1 -0.27 0.13 0.01 0.04 -0.03 -0.02 0.21 -0.15 -0.02 31 6 -0.02 0.01 -0.05 -0.01 -0.02 0.01 0.01 -0.04 0.03 32 1 0.03 -0.09 -0.06 -0.04 0.02 0.01 0.00 -0.01 0.04 33 6 -0.02 -0.02 -0.01 -0.05 -0.09 -0.02 0.03 0.00 0.01 34 1 0.02 -0.04 -0.10 -0.05 -0.10 0.01 0.00 0.01 0.04 35 6 -0.01 -0.02 -0.02 -0.04 -0.07 0.01 0.01 0.01 0.00 36 6 -0.01 0.00 -0.01 -0.02 0.02 0.01 0.01 0.02 0.00 37 1 -0.03 0.02 -0.02 -0.06 0.07 -0.01 0.03 0.01 -0.02 38 6 0.02 0.01 0.03 0.07 0.03 0.00 -0.04 0.02 -0.01 39 6 0.05 -0.02 0.00 0.06 0.00 0.05 -0.05 0.05 -0.03 40 1 0.08 -0.02 0.01 0.09 0.01 0.10 -0.05 0.04 -0.06 41 6 0.03 -0.03 0.01 0.03 -0.05 0.02 -0.05 0.02 -0.01 42 6 0.00 -0.04 0.00 0.00 -0.08 -0.02 -0.02 0.04 0.02 43 8 -0.06 0.05 -0.03 0.05 -0.06 0.01 -0.03 0.04 0.00 44 1 0.02 0.05 0.05 0.10 0.08 -0.02 -0.05 -0.02 -0.02 45 1 -0.03 0.06 0.00 -0.02 0.12 -0.04 -0.04 0.07 -0.02 46 6 0.12 -0.04 0.01 -0.10 0.02 -0.02 0.06 0.00 0.02 47 6 0.11 -0.01 0.11 -0.09 0.00 -0.10 0.05 0.01 0.07 48 6 0.06 0.04 -0.06 -0.07 -0.02 0.09 0.04 0.01 -0.07 49 6 -0.03 0.07 -0.02 0.03 -0.05 0.02 -0.02 0.03 -0.01 50 6 -0.04 -0.01 0.00 0.03 0.01 0.00 -0.02 -0.01 0.00 51 6 -0.05 0.03 0.02 0.05 -0.03 -0.04 -0.03 0.02 0.03 52 1 -0.06 0.05 0.00 0.07 -0.04 -0.05 -0.05 0.02 0.04 53 6 -0.06 -0.05 0.02 0.05 0.04 -0.04 -0.03 -0.02 0.03 54 1 -0.14 0.02 0.04 0.12 -0.02 -0.07 -0.08 0.01 0.05 55 6 -0.07 -0.05 -0.07 0.06 0.04 0.08 -0.03 -0.03 -0.06 56 1 0.00 0.02 0.11 0.02 -0.02 -0.15 -0.02 0.02 0.11 57 1 -0.06 -0.02 0.07 0.07 0.01 -0.13 -0.04 0.00 0.10 58 1 -0.06 -0.07 -0.11 0.04 0.06 0.13 -0.02 -0.04 -0.10 59 6 -0.03 0.03 -0.01 -0.05 0.05 -0.03 0.02 -0.06 0.01 60 6 0.06 0.00 0.01 0.09 0.01 0.02 0.07 0.03 0.00 61 6 -0.01 -0.01 -0.02 0.00 -0.02 -0.06 -0.01 0.02 0.01 62 1 0.05 -0.06 -0.01 0.01 -0.04 -0.03 -0.01 0.03 -0.04 63 1 -0.03 -0.05 -0.08 0.03 -0.06 -0.17 -0.04 0.06 0.12 64 1 0.03 0.01 0.02 0.04 -0.08 0.03 -0.03 0.10 -0.05 65 6 -0.03 0.00 0.03 -0.05 -0.02 0.06 0.04 0.02 -0.03 66 1 -0.08 -0.01 0.07 -0.14 -0.03 0.13 0.13 0.04 -0.07 67 1 -0.01 -0.03 0.04 -0.01 -0.08 0.09 -0.02 0.09 -0.03 68 1 0.00 -0.03 0.03 0.04 -0.07 0.04 0.02 0.05 -0.03 69 6 0.01 -0.05 -0.04 0.03 -0.07 -0.06 0.01 -0.06 -0.03 70 1 -0.05 -0.02 -0.02 -0.06 -0.06 -0.04 -0.02 -0.04 -0.02 71 1 0.05 -0.11 -0.09 0.10 -0.16 -0.14 0.07 -0.15 -0.08 72 1 -0.05 -0.06 -0.06 -0.07 -0.08 -0.06 -0.09 -0.07 -0.03 73 6 -0.01 -0.01 0.04 -0.01 -0.02 0.05 -0.02 -0.01 0.03 74 1 -0.02 -0.04 0.12 -0.02 -0.07 0.18 -0.05 -0.04 0.15 75 1 -0.04 0.00 -0.02 -0.07 0.01 -0.04 -0.09 -0.04 -0.04 76 1 -0.07 -0.02 0.04 -0.11 -0.04 0.04 -0.07 -0.03 -0.01 77 6 -0.01 0.06 -0.02 -0.02 0.11 -0.03 0.02 -0.08 0.03 78 1 0.01 0.10 -0.02 0.00 0.15 -0.03 0.02 -0.11 0.05 79 1 0.00 0.08 -0.02 0.01 0.16 -0.04 0.00 -0.08 0.04 80 1 0.03 0.01 -0.01 0.03 0.05 0.02 0.01 -0.07 0.03 81 6 0.06 0.04 0.01 0.10 0.08 0.02 0.08 0.06 0.02 82 1 0.01 0.03 -0.01 0.01 0.06 0.00 0.05 0.05 0.01 83 1 0.07 0.07 0.01 0.13 0.15 0.02 0.11 0.09 0.04 84 1 0.07 0.08 0.01 0.11 0.13 0.02 0.07 0.08 0.03 85 1 0.13 -0.02 0.11 -0.10 0.02 -0.08 0.05 -0.01 0.06 86 1 0.18 -0.06 -0.03 -0.12 0.01 -0.06 0.07 0.00 0.05 87 1 0.12 0.00 0.08 -0.09 0.00 -0.10 0.04 0.01 0.09 64 65 66 A A A Frequencies -- 518.0411 523.5009 525.4951 Red. masses -- 3.3787 3.7801 3.6322 Frc consts -- 0.5342 0.6104 0.5910 IR Inten -- 74.5625 48.8778 8.5101 Atom AN X Y Z X Y Z X Y Z 1 25 -0.01 0.01 -0.01 -0.03 0.01 0.01 0.00 -0.02 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.01 -0.02 0.02 -0.07 0.17 -0.05 -0.03 0.07 -0.02 4 8 -0.12 -0.09 -0.03 -0.03 -0.04 -0.04 0.12 0.08 0.07 5 7 -0.03 0.01 0.01 0.08 -0.06 -0.04 0.07 -0.04 -0.02 6 7 0.11 0.01 0.04 0.02 0.02 -0.02 -0.11 0.00 -0.04 7 6 0.01 -0.02 0.01 -0.10 0.01 -0.02 -0.04 0.03 -0.01 8 6 0.00 0.00 -0.01 -0.01 -0.12 0.05 0.00 -0.03 0.02 9 6 0.00 0.02 -0.01 0.05 -0.02 0.03 0.01 -0.04 0.01 10 1 0.00 0.02 -0.02 -0.02 0.08 -0.04 0.00 -0.02 -0.01 11 6 -0.01 0.02 0.01 0.11 0.01 0.02 0.03 -0.03 0.01 12 6 0.01 0.00 0.00 0.03 0.09 0.02 0.00 0.02 0.00 13 1 0.04 0.00 0.00 0.01 0.09 0.01 -0.05 0.02 -0.02 14 6 0.00 -0.02 0.00 -0.02 0.01 -0.01 0.00 0.04 -0.01 15 6 -0.03 0.00 -0.01 0.07 -0.11 0.00 0.07 -0.03 0.01 16 1 -0.05 0.00 -0.03 0.10 -0.11 0.05 0.10 -0.03 0.07 17 6 -0.03 0.01 -0.01 -0.02 0.01 0.02 0.02 0.00 0.01 18 1 -0.03 0.02 -0.01 -0.07 0.02 0.02 0.02 -0.01 0.01 19 6 -0.01 0.03 0.00 0.00 0.04 0.00 0.01 -0.01 0.00 20 1 -0.01 0.03 0.00 -0.02 0.08 -0.06 0.00 0.00 -0.02 21 1 -0.01 0.04 0.00 0.07 0.03 -0.01 0.03 -0.02 0.00 22 6 0.00 0.01 0.00 0.01 0.03 0.02 0.00 0.00 0.00 23 1 -0.01 0.03 0.00 0.00 0.08 0.02 0.00 0.00 0.00 24 1 0.04 0.01 -0.02 0.06 0.03 -0.03 -0.02 0.00 0.01 25 6 -0.01 -0.03 0.01 -0.01 -0.04 0.01 0.00 0.02 0.00 26 1 0.01 -0.05 0.00 0.03 -0.06 -0.04 0.00 0.03 -0.02 27 1 -0.02 -0.04 0.01 -0.05 -0.06 0.00 -0.01 0.01 -0.01 28 6 -0.03 -0.03 -0.01 -0.04 -0.03 -0.01 0.02 0.01 0.01 29 1 -0.04 -0.02 -0.03 -0.06 -0.04 -0.06 0.02 0.01 0.01 30 1 -0.01 -0.05 -0.02 -0.01 -0.06 -0.02 0.02 0.03 0.01 31 6 -0.01 -0.02 0.00 -0.04 0.02 0.01 0.00 0.02 0.00 32 1 -0.02 -0.04 0.00 -0.09 0.04 0.01 0.00 0.04 0.00 33 6 0.13 0.05 0.05 0.03 0.05 -0.01 -0.12 -0.01 -0.03 34 1 0.16 0.02 0.05 0.04 0.05 -0.02 -0.16 0.04 -0.02 35 6 0.00 0.02 0.01 -0.01 0.03 0.02 0.04 0.02 -0.01 36 6 0.00 -0.04 0.01 -0.01 -0.04 0.01 0.05 0.05 -0.02 37 1 0.00 -0.03 -0.01 0.00 -0.06 0.03 0.08 0.01 -0.01 38 6 0.04 -0.03 0.02 0.02 -0.05 -0.01 -0.07 0.03 0.00 39 6 0.02 0.02 0.00 0.00 -0.03 0.03 -0.04 -0.01 -0.05 40 1 -0.03 0.00 -0.05 -0.06 -0.04 0.03 0.03 0.00 -0.04 41 6 0.02 0.07 0.02 0.03 0.04 0.00 -0.05 -0.06 -0.02 42 6 -0.06 0.05 -0.01 0.00 0.03 -0.02 0.07 -0.02 0.04 43 8 -0.03 0.06 -0.02 0.01 -0.02 0.01 -0.01 0.05 0.01 44 1 0.04 -0.02 0.01 0.04 -0.04 -0.03 -0.11 -0.01 0.04 45 1 -0.01 0.03 0.02 0.10 -0.04 -0.03 0.03 -0.05 -0.01 46 6 0.08 -0.08 -0.11 -0.02 0.00 0.02 0.06 -0.06 -0.11 47 6 0.00 -0.02 0.06 0.00 0.01 0.00 -0.01 0.00 0.08 48 6 -0.04 0.04 0.17 0.00 -0.01 -0.04 -0.04 0.03 0.16 49 6 -0.01 0.03 0.00 0.00 -0.01 0.00 -0.01 0.02 0.00 50 6 -0.01 0.01 0.02 0.00 0.01 -0.01 -0.01 0.01 0.03 51 6 0.02 0.00 -0.08 0.00 0.00 0.02 0.01 -0.01 -0.07 52 1 0.06 0.01 -0.21 0.00 0.01 0.05 0.05 0.00 -0.20 53 6 0.02 -0.03 -0.09 -0.01 0.01 0.02 0.02 -0.02 -0.08 54 1 0.01 -0.01 -0.12 0.00 0.01 0.03 0.01 -0.01 -0.09 55 6 -0.05 0.00 0.10 0.02 0.00 -0.02 -0.04 0.00 0.09 56 1 0.11 -0.03 -0.26 -0.02 0.01 0.07 0.09 -0.03 -0.24 57 1 0.09 -0.06 -0.29 -0.03 0.01 0.06 0.08 -0.05 -0.27 58 1 -0.07 0.01 0.17 0.02 0.00 -0.04 -0.06 0.01 0.15 59 6 0.07 0.03 0.01 0.05 0.04 0.01 -0.08 -0.07 -0.01 60 6 0.01 0.01 0.00 0.03 -0.18 0.03 0.00 -0.05 0.00 61 6 -0.03 -0.01 0.05 0.00 0.00 0.04 0.00 0.01 -0.05 62 1 0.04 -0.09 0.16 -0.01 -0.01 0.13 0.02 0.01 -0.21 63 1 -0.13 -0.06 0.06 -0.04 -0.03 0.03 0.05 0.06 0.00 64 1 -0.06 0.04 -0.04 -0.04 -0.03 -0.01 0.06 0.09 0.01 65 6 0.04 -0.01 -0.04 0.03 -0.02 -0.02 -0.04 0.04 0.03 66 1 0.01 -0.03 -0.05 -0.02 -0.04 -0.02 0.06 0.07 0.02 67 1 0.08 -0.05 -0.09 0.08 -0.07 -0.07 -0.13 0.12 0.10 68 1 -0.03 -0.02 -0.03 -0.02 -0.04 -0.01 0.03 0.06 0.02 69 6 0.00 -0.01 0.00 0.09 -0.03 -0.08 0.02 0.00 -0.02 70 1 0.00 0.00 0.00 0.04 0.09 -0.06 0.01 0.02 -0.01 71 1 0.01 -0.02 0.00 0.02 0.11 -0.06 0.00 0.04 -0.01 72 1 -0.02 -0.01 0.00 0.27 -0.04 -0.22 0.08 -0.01 -0.05 73 6 -0.01 0.00 0.00 0.01 0.03 0.08 0.00 0.01 0.01 74 1 -0.01 -0.01 0.03 -0.04 0.16 -0.01 -0.01 0.06 -0.02 75 1 -0.01 -0.01 0.00 -0.03 0.13 -0.04 0.00 0.03 -0.01 76 1 -0.01 -0.01 -0.01 0.06 0.10 0.34 0.03 0.03 0.08 77 6 -0.03 -0.01 -0.01 -0.02 0.01 -0.01 0.05 -0.04 0.03 78 1 -0.05 -0.09 0.01 -0.05 -0.05 -0.01 0.09 0.05 0.02 79 1 -0.09 -0.09 0.00 -0.05 -0.05 0.00 0.10 0.05 0.02 80 1 -0.10 0.08 -0.09 -0.08 0.08 -0.05 0.14 -0.16 0.10 81 6 0.02 0.01 0.01 -0.10 0.01 -0.03 -0.04 0.00 -0.01 82 1 0.02 0.01 0.00 -0.37 -0.04 -0.08 -0.10 -0.01 -0.02 83 1 0.02 0.00 0.01 -0.03 0.20 -0.04 -0.02 0.04 -0.01 84 1 0.01 0.01 0.01 -0.06 0.15 -0.03 -0.03 0.03 -0.01 85 1 -0.03 0.04 0.12 0.03 0.01 0.01 -0.06 0.07 0.14 86 1 0.21 -0.20 -0.46 -0.05 0.03 0.09 0.16 -0.16 -0.40 87 1 0.05 -0.06 -0.04 -0.01 0.04 -0.01 0.02 -0.02 0.02 67 68 69 A A A Frequencies -- 552.9784 566.9330 570.3230 Red. masses -- 3.8115 3.5649 3.4308 Frc consts -- 0.6867 0.6751 0.6575 IR Inten -- 12.1864 51.7974 41.7480 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.02 0.00 0.00 0.01 0.02 -0.01 0.01 0.02 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.02 0.03 -0.01 -0.03 -0.04 -0.08 -0.01 0.03 0.05 4 8 0.02 0.01 0.01 0.01 -0.06 -0.01 0.01 -0.05 0.00 5 7 0.13 -0.04 -0.04 0.04 0.06 -0.04 0.02 0.00 0.01 6 7 -0.12 0.06 0.01 0.03 0.04 0.04 0.01 0.05 0.03 7 6 -0.01 0.04 0.02 -0.07 0.03 0.17 0.02 -0.01 -0.11 8 6 -0.03 0.06 0.01 -0.06 0.01 0.09 0.00 -0.01 -0.06 9 6 -0.07 -0.07 0.00 0.00 -0.05 -0.16 -0.05 0.00 0.09 10 1 -0.02 -0.12 -0.01 0.10 -0.08 -0.52 -0.12 0.03 0.31 11 6 -0.02 -0.08 -0.01 -0.04 -0.01 0.19 0.04 -0.02 -0.12 12 6 0.00 -0.08 0.02 0.06 -0.03 -0.13 -0.01 -0.01 0.10 13 1 -0.05 -0.09 -0.03 0.08 -0.04 -0.32 -0.05 -0.01 0.21 14 6 0.05 0.02 0.02 0.06 0.03 -0.05 0.00 0.00 0.04 15 6 0.13 -0.04 0.02 0.02 0.05 0.06 0.03 0.00 -0.03 16 1 0.17 -0.04 0.11 -0.02 0.01 0.24 0.04 0.01 -0.11 17 6 0.04 0.00 0.05 0.01 0.01 0.03 0.01 0.00 0.01 18 1 0.05 -0.05 0.04 0.03 -0.02 0.03 0.03 -0.02 0.01 19 6 0.03 -0.04 0.01 0.00 -0.02 0.00 0.02 -0.02 0.01 20 1 0.00 -0.01 -0.09 0.00 -0.01 -0.01 0.00 -0.01 -0.05 21 1 0.12 -0.11 0.00 0.00 -0.07 -0.01 0.07 -0.04 0.00 22 6 0.00 -0.01 0.01 -0.01 -0.03 -0.01 0.00 0.00 0.01 23 1 0.00 0.03 0.01 0.00 -0.07 -0.01 -0.01 0.05 0.01 24 1 -0.01 -0.02 -0.04 -0.01 -0.03 0.02 0.01 -0.02 -0.05 25 6 -0.01 -0.02 0.00 -0.01 -0.02 0.00 -0.01 -0.03 0.01 26 1 0.01 -0.04 -0.02 -0.02 -0.06 0.06 0.01 -0.03 -0.03 27 1 -0.03 -0.03 -0.01 0.04 0.01 0.01 -0.04 -0.05 0.00 28 6 -0.04 -0.02 -0.01 -0.05 -0.02 -0.02 -0.02 -0.02 -0.01 29 1 -0.03 -0.03 0.03 -0.04 -0.04 0.05 -0.02 -0.02 0.00 30 1 -0.11 -0.04 -0.01 -0.13 -0.02 -0.02 -0.04 -0.05 -0.01 31 6 -0.04 0.05 -0.03 -0.02 0.01 -0.03 -0.01 0.02 -0.02 32 1 -0.09 0.06 -0.03 -0.07 -0.01 -0.03 -0.03 0.01 -0.02 33 6 -0.09 0.07 -0.05 0.05 0.05 0.02 0.03 0.06 0.01 34 1 -0.07 0.08 -0.17 0.06 0.03 0.01 0.05 0.05 -0.02 35 6 -0.04 0.06 0.02 0.00 0.03 -0.01 0.00 0.04 0.00 36 6 -0.05 -0.07 -0.02 -0.01 0.01 -0.02 -0.01 0.00 -0.02 37 1 -0.01 -0.12 0.00 0.01 -0.01 -0.02 0.01 -0.02 -0.01 38 6 -0.03 -0.08 -0.02 -0.02 0.01 0.00 -0.03 0.00 0.00 39 6 0.00 -0.10 0.03 0.01 -0.03 0.00 0.01 -0.04 0.00 40 1 -0.10 -0.10 0.09 0.05 -0.02 -0.01 0.03 -0.03 0.02 41 6 0.08 0.03 -0.03 0.00 -0.03 0.01 0.02 -0.02 0.00 42 6 0.05 0.04 -0.02 0.01 -0.01 0.01 0.02 0.00 0.00 43 8 0.00 0.00 0.01 -0.01 0.00 -0.02 0.00 0.01 -0.03 44 1 -0.02 -0.02 0.00 -0.02 0.03 0.01 -0.02 0.03 0.01 45 1 0.01 -0.03 -0.04 -0.06 0.04 0.30 0.07 0.00 -0.19 46 6 -0.01 -0.04 -0.01 0.05 0.10 0.01 0.10 0.20 -0.01 47 6 0.00 0.00 0.03 -0.01 -0.01 -0.07 -0.03 0.00 -0.10 48 6 -0.02 0.00 0.00 0.05 -0.01 0.03 0.11 -0.01 0.07 49 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 0.02 50 6 -0.01 0.02 0.00 0.02 -0.06 0.01 0.04 -0.14 0.04 51 6 0.01 -0.01 0.00 -0.02 0.02 -0.02 -0.05 0.05 -0.05 52 1 0.03 0.02 -0.02 -0.07 -0.06 0.01 -0.14 -0.12 0.00 53 6 0.00 0.01 -0.01 0.01 -0.03 0.01 0.02 -0.07 0.00 54 1 0.00 0.02 0.00 0.00 -0.06 -0.01 0.00 -0.13 -0.03 55 6 0.02 0.00 0.01 -0.06 -0.01 -0.01 -0.13 -0.01 -0.01 56 1 0.01 -0.01 -0.01 0.00 0.02 -0.02 0.01 0.03 -0.08 57 1 -0.01 -0.01 -0.02 0.06 0.02 0.01 0.14 0.03 -0.02 58 1 0.02 0.00 0.01 -0.06 0.00 -0.01 -0.14 0.01 0.00 59 6 0.09 0.09 0.03 -0.03 -0.02 -0.01 -0.02 -0.01 0.00 60 6 -0.01 0.12 -0.03 0.01 -0.01 -0.01 0.00 0.01 0.00 61 6 0.01 -0.01 0.10 -0.01 0.00 -0.03 -0.01 0.00 -0.01 62 1 0.04 -0.06 0.26 -0.01 0.01 -0.07 0.00 -0.01 -0.04 63 1 -0.08 -0.08 0.04 0.02 0.02 -0.02 0.00 0.00 -0.01 64 1 -0.03 -0.03 0.05 0.01 0.01 -0.01 0.01 0.02 0.00 65 6 0.03 -0.05 -0.04 -0.02 0.01 0.01 -0.02 0.01 0.01 66 1 -0.08 -0.09 -0.04 0.01 0.02 0.01 0.00 0.01 0.00 67 1 0.16 -0.16 -0.14 -0.05 0.04 0.04 -0.03 0.02 0.02 68 1 -0.08 -0.06 -0.01 0.01 0.02 0.01 -0.01 0.01 0.01 69 6 -0.06 0.00 0.04 0.02 -0.01 -0.01 -0.01 0.00 0.00 70 1 -0.01 -0.07 0.03 0.03 -0.02 -0.01 -0.02 0.00 0.01 71 1 0.00 -0.11 0.04 0.02 -0.02 0.00 0.00 -0.01 0.00 72 1 -0.21 0.01 0.15 0.01 -0.01 0.00 -0.02 0.00 0.00 73 6 -0.02 -0.01 -0.08 0.00 0.01 0.00 0.00 -0.01 0.00 74 1 0.00 -0.09 -0.01 -0.01 0.03 -0.01 0.01 -0.03 0.02 75 1 -0.01 -0.05 -0.03 -0.01 0.02 -0.02 0.00 -0.02 0.01 76 1 -0.07 -0.05 -0.23 0.01 0.02 0.03 -0.01 -0.02 -0.03 77 6 -0.04 0.05 -0.03 0.01 -0.01 0.01 0.01 -0.01 0.01 78 1 -0.08 -0.03 -0.05 0.03 0.03 0.01 0.02 0.02 0.00 79 1 -0.08 -0.08 -0.02 0.03 0.03 0.01 0.03 0.01 0.00 80 1 -0.13 0.18 -0.12 0.05 -0.06 0.04 0.04 -0.04 0.02 81 6 0.07 0.02 0.02 0.00 0.01 0.00 0.01 0.01 0.00 82 1 0.23 0.06 0.06 -0.01 -0.01 -0.05 0.01 0.02 0.03 83 1 0.04 -0.08 0.04 0.03 0.01 0.04 0.00 0.01 -0.02 84 1 0.03 -0.08 0.03 -0.04 0.04 0.01 0.04 -0.01 -0.01 85 1 0.05 0.03 0.07 -0.15 -0.05 -0.18 -0.34 -0.07 -0.33 86 1 0.00 -0.05 -0.04 0.00 0.13 0.09 0.02 0.25 0.13 87 1 -0.01 0.05 -0.02 0.03 -0.15 0.05 0.05 -0.29 0.17 70 71 72 A A A Frequencies -- 573.0003 577.0727 585.4971 Red. masses -- 3.5075 3.6230 4.0815 Frc consts -- 0.6785 0.7109 0.8244 IR Inten -- 7.7272 34.6374 16.7983 Atom AN X Y Z X Y Z X Y Z 1 25 -0.02 0.02 0.00 -0.05 0.02 -0.01 0.00 0.00 -0.02 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.01 0.02 0.01 -0.02 0.06 -0.01 0.04 -0.05 0.03 4 8 0.04 -0.08 -0.07 -0.05 -0.08 0.02 0.03 -0.08 0.08 5 7 0.03 0.00 -0.01 0.07 -0.04 -0.01 -0.08 0.02 0.03 6 7 0.05 0.05 0.01 0.09 0.01 0.02 -0.01 0.13 0.11 7 6 0.00 0.00 -0.03 -0.01 0.03 -0.01 0.02 -0.03 -0.01 8 6 -0.01 0.01 -0.01 -0.01 0.03 0.02 0.02 -0.02 -0.04 9 6 -0.02 -0.02 0.02 -0.02 -0.05 0.03 0.01 0.05 -0.01 10 1 -0.04 -0.01 0.07 -0.01 -0.06 0.05 0.00 0.06 0.02 11 6 0.02 -0.02 -0.03 0.04 -0.06 -0.02 -0.05 0.05 0.00 12 6 0.01 -0.02 0.03 0.02 -0.05 0.05 -0.02 0.03 -0.03 13 1 -0.02 -0.02 0.06 -0.03 -0.05 0.07 0.03 0.04 -0.03 14 6 0.02 0.00 0.01 0.04 0.00 0.00 -0.04 -0.02 0.02 15 6 0.03 -0.01 -0.01 0.08 -0.06 0.00 -0.07 0.04 -0.01 16 1 0.04 -0.01 -0.01 0.10 -0.06 0.05 -0.09 0.05 -0.10 17 6 0.01 0.00 0.01 -0.03 0.02 0.02 0.05 -0.03 -0.02 18 1 0.02 -0.01 0.01 -0.07 0.05 0.02 0.14 -0.10 -0.03 19 6 0.01 0.00 0.00 -0.03 0.05 -0.01 0.07 -0.08 0.03 20 1 0.00 0.01 -0.04 -0.01 0.08 0.01 0.01 -0.10 -0.10 21 1 0.05 -0.02 0.00 -0.05 0.05 -0.01 0.19 -0.10 0.02 22 6 0.00 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 0.03 23 1 -0.01 0.04 0.01 0.03 -0.07 -0.01 -0.06 0.25 0.03 24 1 0.02 -0.01 -0.04 0.05 0.02 0.07 0.01 -0.06 -0.24 25 6 -0.01 -0.04 0.01 0.01 -0.02 0.00 -0.04 -0.07 0.03 26 1 0.01 -0.05 -0.01 0.01 -0.09 0.07 0.02 0.01 -0.18 27 1 -0.03 -0.04 0.00 0.07 0.03 0.01 -0.20 -0.19 -0.01 28 6 -0.04 -0.02 -0.02 -0.08 -0.02 -0.03 0.04 -0.02 0.02 29 1 -0.04 -0.04 -0.01 -0.08 -0.06 -0.01 0.04 0.04 -0.03 30 1 -0.07 -0.05 -0.02 -0.10 -0.02 -0.03 0.05 -0.12 0.00 31 6 -0.02 0.01 -0.02 -0.05 0.00 0.01 0.04 0.04 -0.06 32 1 -0.04 0.00 -0.02 -0.11 -0.01 0.01 0.10 -0.01 -0.07 33 6 0.04 0.07 0.08 0.12 0.04 0.02 0.04 0.16 0.00 34 1 0.02 0.06 0.19 0.12 0.03 0.05 0.12 0.12 -0.15 35 6 0.01 0.03 -0.04 0.06 0.01 -0.03 -0.03 0.12 0.01 36 6 0.05 0.00 -0.15 0.00 0.05 0.13 -0.09 0.02 -0.01 37 1 0.16 -0.04 -0.37 -0.09 0.06 0.32 -0.06 -0.05 0.10 38 6 -0.10 0.03 0.18 0.08 0.02 -0.12 -0.08 0.00 -0.10 39 6 0.09 -0.06 -0.12 -0.03 0.04 0.08 -0.01 -0.12 0.07 40 1 0.29 -0.11 -0.46 -0.04 0.07 0.23 -0.01 -0.07 0.27 41 6 -0.02 -0.02 0.10 -0.04 -0.04 0.02 0.07 -0.09 -0.06 42 6 -0.07 0.00 0.16 0.04 -0.03 -0.07 0.11 -0.03 -0.03 43 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.04 -0.03 44 1 -0.12 0.08 0.27 0.10 -0.03 -0.19 -0.05 0.10 -0.08 45 1 0.03 0.00 -0.05 0.07 -0.03 -0.06 -0.06 0.03 0.02 46 6 -0.05 -0.07 0.02 -0.04 -0.05 0.02 -0.03 -0.08 0.01 47 6 0.01 -0.02 -0.01 0.01 -0.01 0.01 0.02 -0.01 0.01 48 6 -0.04 0.00 -0.05 -0.03 0.00 -0.03 -0.04 0.00 -0.03 49 6 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 50 6 -0.01 0.05 -0.02 -0.01 0.04 -0.01 -0.01 0.05 -0.02 51 6 0.02 -0.02 0.03 0.01 -0.02 0.02 0.02 -0.02 0.02 52 1 0.05 0.05 0.03 0.03 0.04 0.02 0.05 0.05 -0.01 53 6 -0.01 0.03 0.01 0.00 0.02 0.00 0.00 0.02 0.00 54 1 0.00 0.05 0.02 0.00 0.04 0.01 0.00 0.05 0.00 55 6 0.06 0.01 -0.01 0.04 0.00 0.00 0.05 0.00 0.00 56 1 -0.02 -0.01 0.06 -0.01 -0.01 0.04 0.00 -0.02 0.03 57 1 -0.07 0.00 0.06 -0.04 -0.01 0.02 -0.05 -0.02 0.01 58 1 0.06 0.00 -0.01 0.04 0.00 0.00 0.05 0.00 0.00 59 6 -0.03 -0.02 -0.02 -0.09 -0.09 -0.03 -0.04 -0.02 0.00 60 6 0.00 0.02 0.00 -0.01 0.08 -0.02 0.00 -0.05 0.02 61 6 -0.01 0.00 -0.05 -0.01 0.01 -0.11 0.01 0.01 -0.01 62 1 -0.02 0.02 -0.08 -0.05 0.06 -0.26 0.00 0.03 -0.10 63 1 0.02 0.02 -0.04 0.07 0.08 -0.04 0.05 0.04 0.00 64 1 0.00 -0.01 -0.03 0.03 0.03 -0.06 0.04 0.02 0.04 65 6 -0.01 0.02 0.02 -0.04 0.04 0.03 -0.05 0.01 0.02 66 1 0.02 0.03 0.03 0.07 0.08 0.03 -0.03 0.01 0.02 67 1 -0.06 0.06 0.06 -0.16 0.14 0.14 -0.05 0.02 0.03 68 1 0.04 0.02 0.01 0.07 0.07 0.01 -0.04 0.01 0.02 69 6 -0.02 0.00 0.01 -0.05 0.01 0.03 0.03 0.00 -0.02 70 1 -0.01 -0.02 0.01 -0.01 -0.06 0.02 0.00 0.04 -0.01 71 1 0.00 -0.02 0.00 -0.01 -0.06 0.02 0.00 0.05 -0.02 72 1 -0.04 0.01 0.03 -0.13 0.02 0.11 0.10 -0.01 -0.07 73 6 0.00 0.00 -0.02 -0.01 0.00 -0.07 0.02 -0.01 0.05 74 1 0.00 -0.02 0.00 -0.01 -0.04 -0.02 0.01 0.02 0.03 75 1 0.00 -0.02 0.00 -0.01 -0.04 -0.03 0.02 0.01 0.04 76 1 -0.01 -0.01 -0.05 -0.03 -0.02 -0.16 0.03 0.01 0.10 77 6 0.01 0.00 0.01 0.04 -0.06 0.04 0.02 0.00 0.01 78 1 0.06 0.04 0.05 0.07 0.02 0.03 0.03 0.06 -0.02 79 1 -0.01 0.06 0.01 0.11 0.08 0.02 0.07 0.03 0.00 80 1 0.07 -0.07 0.01 0.12 -0.18 0.16 0.07 -0.06 0.06 81 6 0.01 0.01 0.00 0.04 0.01 0.01 -0.03 -0.01 -0.01 82 1 0.04 0.01 0.02 0.15 0.04 0.05 -0.10 -0.03 -0.03 83 1 0.01 -0.01 0.00 0.02 -0.05 0.02 -0.02 0.03 -0.02 84 1 0.02 -0.01 0.00 0.01 -0.06 0.02 0.00 0.04 -0.01 85 1 0.15 -0.01 0.06 0.12 0.00 0.07 0.15 -0.03 0.05 86 1 -0.02 -0.08 -0.01 -0.02 -0.06 0.00 0.00 -0.09 -0.02 87 1 -0.01 0.09 -0.13 -0.01 0.08 -0.08 0.00 0.08 -0.09 73 74 75 A A A Frequencies -- 589.4293 604.8958 611.1013 Red. masses -- 4.4078 4.2010 4.4382 Frc consts -- 0.9023 0.9057 0.9765 IR Inten -- 141.2771 13.0451 9.4525 Atom AN X Y Z X Y Z X Y Z 1 25 0.06 -0.01 -0.01 0.01 -0.01 0.00 0.01 0.01 0.01 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.09 -0.03 0.05 -0.01 -0.05 0.03 0.01 -0.04 0.01 4 8 -0.02 0.00 0.01 -0.01 0.00 0.00 0.04 -0.01 0.01 5 7 0.03 0.19 -0.01 -0.01 0.08 0.02 -0.01 0.01 0.02 6 7 -0.01 -0.02 0.01 0.01 0.00 0.02 -0.07 0.01 0.02 7 6 -0.05 -0.01 -0.08 0.00 0.00 0.02 0.01 0.00 0.01 8 6 -0.10 -0.06 -0.15 -0.09 0.05 0.27 -0.02 0.02 0.09 9 6 -0.18 -0.06 -0.01 -0.04 0.02 0.04 0.00 0.02 0.01 10 1 -0.30 0.05 0.14 0.01 0.00 -0.11 0.03 0.00 -0.04 11 6 0.05 -0.03 -0.02 0.01 0.00 -0.14 -0.02 0.01 -0.04 12 6 0.08 -0.07 0.04 -0.06 0.00 0.15 -0.04 0.02 0.03 13 1 0.02 -0.07 0.03 -0.16 0.02 0.50 -0.06 0.02 0.14 14 6 0.08 0.06 0.09 0.09 0.00 -0.27 0.01 0.00 -0.09 15 6 0.04 0.21 -0.01 -0.02 0.04 0.02 -0.02 0.01 0.01 16 1 -0.02 0.20 -0.05 -0.16 -0.04 0.26 -0.04 -0.01 0.07 17 6 0.04 0.03 0.08 0.03 0.02 0.03 0.04 -0.01 -0.03 18 1 0.04 0.00 0.07 0.08 0.03 0.03 0.10 -0.01 -0.02 19 6 -0.01 -0.06 0.00 -0.01 -0.01 -0.01 0.02 -0.03 0.01 20 1 0.01 -0.06 0.04 -0.01 -0.02 0.01 0.02 -0.07 0.02 21 1 -0.07 -0.16 -0.01 -0.03 -0.04 -0.01 0.01 -0.01 0.01 22 6 -0.03 -0.09 -0.05 -0.01 -0.03 -0.02 -0.01 0.00 0.00 23 1 0.02 -0.26 -0.06 -0.01 -0.09 -0.02 -0.01 0.03 0.00 24 1 -0.09 -0.05 0.14 -0.01 -0.01 0.05 -0.02 -0.01 -0.03 25 6 0.01 0.02 -0.03 0.00 0.00 -0.01 -0.01 0.00 0.00 26 1 -0.08 -0.05 0.20 -0.03 0.00 0.04 0.00 0.01 -0.01 27 1 0.19 0.15 0.01 0.04 0.02 0.00 -0.02 0.00 0.00 28 6 -0.07 0.01 -0.03 0.00 0.00 0.00 0.02 0.00 0.00 29 1 -0.03 -0.05 0.13 0.03 0.00 0.08 0.03 0.02 0.03 30 1 -0.21 0.07 -0.01 -0.08 0.00 0.00 -0.02 0.01 0.00 31 6 -0.03 -0.01 -0.01 0.02 0.00 -0.03 0.02 -0.01 -0.02 32 1 -0.11 -0.02 -0.01 0.00 -0.01 -0.03 0.07 -0.06 -0.03 33 6 0.00 -0.02 -0.01 0.02 0.00 0.00 -0.06 0.02 0.02 34 1 -0.01 -0.01 -0.01 0.06 -0.02 -0.10 -0.17 0.07 0.25 35 6 0.01 -0.01 -0.01 -0.04 0.00 0.08 0.11 0.01 -0.28 36 6 0.00 0.00 0.03 0.03 0.00 -0.03 -0.10 0.00 0.09 37 1 -0.02 0.01 0.07 0.06 0.00 -0.12 -0.22 0.00 0.39 38 6 0.02 0.00 -0.02 0.00 0.01 0.03 -0.01 -0.03 -0.10 39 6 -0.01 0.02 0.01 0.00 0.01 -0.01 -0.01 -0.05 0.02 40 1 -0.03 0.02 0.02 -0.03 0.02 0.07 0.09 -0.08 -0.20 41 6 -0.01 0.01 0.01 0.04 -0.02 -0.10 -0.11 0.05 0.30 42 6 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 0.01 0.05 43 8 -0.02 0.03 -0.02 -0.01 0.01 -0.01 0.00 0.00 0.00 44 1 0.02 -0.02 -0.04 -0.02 0.00 0.05 0.04 0.01 -0.17 45 1 0.10 0.14 0.00 0.04 0.00 -0.23 -0.02 -0.01 -0.06 46 6 -0.02 -0.05 0.01 -0.01 -0.02 0.00 0.01 0.01 0.00 47 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 48 6 -0.03 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 49 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 50 6 -0.01 0.03 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 51 6 0.01 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 52 1 0.03 0.03 0.00 0.01 0.01 0.00 0.00 0.00 0.00 53 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.01 55 6 0.03 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 56 1 0.00 -0.01 0.02 0.00 0.00 0.01 0.01 0.00 -0.02 57 1 -0.03 -0.01 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 58 1 0.03 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 59 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.06 0.02 -0.04 60 6 0.03 -0.07 0.04 0.02 -0.03 -0.05 0.01 -0.02 -0.01 61 6 0.00 0.00 0.00 0.01 0.01 0.02 -0.03 -0.02 -0.05 62 1 -0.01 0.01 0.01 0.02 0.01 -0.03 -0.05 -0.04 0.15 63 1 -0.01 0.00 0.00 0.02 0.02 0.03 -0.13 -0.07 -0.07 64 1 -0.01 -0.01 -0.01 0.03 0.04 0.05 -0.13 -0.08 -0.17 65 6 0.01 0.00 0.00 -0.03 0.00 0.01 0.12 -0.01 -0.05 66 1 0.01 0.00 0.00 -0.04 0.00 0.00 0.13 0.00 -0.02 67 1 0.01 0.01 -0.01 -0.02 -0.01 -0.01 0.09 0.01 0.00 68 1 0.02 -0.01 -0.01 -0.06 0.01 0.02 0.19 -0.02 -0.07 69 6 0.04 -0.01 -0.03 0.08 -0.07 -0.05 0.03 -0.02 -0.02 70 1 -0.03 0.07 -0.01 0.15 -0.13 -0.07 0.05 -0.03 -0.03 71 1 0.02 0.04 -0.05 0.09 -0.10 -0.01 0.03 -0.02 -0.01 72 1 0.11 -0.03 -0.13 0.02 -0.05 0.03 0.03 -0.02 -0.01 73 6 0.02 -0.02 0.10 -0.02 0.04 -0.07 -0.01 0.01 -0.01 74 1 0.02 -0.01 0.10 -0.05 0.11 -0.09 -0.03 0.05 -0.02 75 1 0.01 0.00 0.07 -0.05 0.11 -0.17 -0.03 0.03 -0.05 76 1 0.01 -0.02 0.14 -0.01 0.08 0.09 0.01 0.03 0.06 77 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 -0.01 78 1 -0.01 -0.02 0.01 0.00 0.02 -0.02 -0.01 -0.08 0.07 79 1 -0.01 0.00 0.00 0.02 -0.03 0.00 -0.07 0.08 0.01 80 1 -0.01 0.01 0.00 0.01 -0.02 0.00 -0.05 0.08 0.00 81 6 -0.02 0.02 -0.01 -0.02 0.00 0.00 -0.01 -0.01 0.00 82 1 -0.19 -0.01 -0.05 -0.06 0.00 0.04 -0.04 -0.01 0.00 83 1 -0.01 0.12 -0.06 0.05 0.07 0.06 0.01 0.02 0.02 84 1 0.06 0.12 -0.03 -0.10 -0.03 0.02 -0.04 0.00 0.01 85 1 0.10 -0.01 0.05 0.04 -0.01 0.01 -0.02 0.00 -0.02 86 1 0.00 -0.07 -0.02 0.00 -0.02 -0.01 0.00 0.01 0.00 87 1 0.00 0.05 -0.06 0.00 0.01 -0.02 0.00 -0.02 -0.01 76 77 78 A A A Frequencies -- 632.4805 653.8630 658.7016 Red. masses -- 6.4035 5.7916 5.8189 Frc consts -- 1.5092 1.4589 1.4875 IR Inten -- 4.6480 7.4565 12.6964 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.01 -0.01 -0.02 -0.03 -0.01 -0.04 0.01 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 -0.09 -0.13 0.04 0.00 0.28 -0.06 4 8 0.00 0.00 0.00 0.10 0.28 0.06 0.09 0.05 0.05 5 7 0.00 -0.01 0.00 0.04 -0.07 -0.01 -0.17 0.06 0.03 6 7 0.00 -0.01 -0.01 0.19 0.00 0.04 0.06 -0.05 -0.01 7 6 0.00 0.00 0.00 -0.01 0.05 -0.02 -0.09 -0.04 0.00 8 6 0.00 0.00 0.00 0.02 0.00 -0.02 -0.08 -0.04 0.05 9 6 0.00 0.00 0.00 0.03 -0.04 0.02 -0.06 -0.04 -0.02 10 1 0.00 0.00 0.00 0.02 -0.03 0.07 -0.11 0.06 -0.14 11 6 0.00 0.00 0.00 0.03 -0.04 0.00 0.18 -0.02 0.07 12 6 0.00 0.00 0.00 -0.04 0.06 0.00 0.21 -0.10 0.07 13 1 0.00 0.00 0.00 -0.14 0.05 -0.01 0.25 -0.10 0.12 14 6 0.00 0.00 0.00 0.01 0.10 -0.01 0.06 -0.13 -0.01 15 6 0.00 -0.01 0.00 0.06 0.02 0.02 -0.15 0.01 -0.02 16 1 0.01 0.00 0.00 0.17 0.05 0.09 -0.31 -0.02 -0.15 17 6 0.00 0.00 0.00 -0.03 0.00 0.00 -0.05 -0.03 -0.07 18 1 0.00 0.00 0.00 -0.09 0.06 0.00 -0.05 -0.03 -0.06 19 6 0.00 0.00 0.00 -0.03 0.07 -0.02 0.01 -0.02 0.01 20 1 0.00 0.00 0.00 0.00 0.08 0.04 0.02 -0.05 0.05 21 1 0.00 0.01 0.00 -0.08 0.11 -0.01 -0.02 0.05 0.02 22 6 0.00 0.00 0.00 0.01 0.03 0.00 0.00 0.01 0.01 23 1 0.00 0.00 0.00 0.02 -0.05 0.00 0.00 0.06 0.01 24 1 0.00 0.00 0.00 0.06 0.05 0.08 -0.02 -0.01 -0.04 25 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.01 0.03 0.01 26 1 0.00 0.00 0.00 0.01 -0.10 0.07 0.01 0.06 -0.04 27 1 0.00 0.00 0.00 0.05 0.04 0.01 -0.02 0.00 0.00 28 6 0.00 0.00 0.00 -0.08 -0.02 -0.04 0.05 0.02 0.02 29 1 0.00 0.00 0.00 -0.09 -0.06 -0.05 0.03 0.04 -0.04 30 1 0.00 0.00 0.00 -0.06 -0.02 -0.04 0.13 0.03 0.02 31 6 0.00 0.00 0.00 -0.02 -0.03 0.04 0.03 -0.07 0.02 32 1 0.00 0.00 0.00 -0.06 -0.08 0.04 0.11 -0.08 0.02 33 6 -0.01 -0.01 0.00 0.14 -0.03 0.05 0.04 -0.02 0.02 34 1 -0.01 -0.01 -0.01 0.21 -0.17 0.17 0.04 -0.04 0.07 35 6 0.00 0.00 0.00 -0.13 -0.07 -0.07 -0.03 0.00 -0.02 36 6 0.00 0.00 0.00 -0.24 0.01 -0.10 -0.09 0.04 -0.04 37 1 0.01 0.00 -0.01 -0.30 0.08 -0.14 -0.08 0.03 -0.04 38 6 0.00 0.00 0.00 -0.04 0.07 -0.05 -0.11 0.05 -0.07 39 6 -0.01 0.00 0.00 0.09 -0.09 0.07 -0.02 -0.05 0.00 40 1 -0.01 0.00 -0.01 0.16 -0.06 0.15 0.05 -0.02 0.05 41 6 0.00 0.00 0.00 0.06 -0.08 0.01 0.01 -0.04 0.00 42 6 0.00 0.00 0.00 -0.02 -0.06 0.02 0.04 -0.03 0.03 43 8 0.00 0.01 -0.02 0.01 0.00 0.00 -0.01 0.01 -0.01 44 1 -0.01 -0.01 0.00 0.04 0.32 -0.04 -0.09 0.13 -0.06 45 1 0.00 0.00 0.00 0.00 -0.11 0.00 0.25 0.16 0.08 46 6 0.00 0.04 0.00 0.01 0.00 -0.02 0.00 -0.01 -0.01 47 6 -0.02 0.02 -0.05 0.00 0.01 0.02 0.00 0.00 0.00 48 6 -0.03 0.13 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 49 6 -0.27 0.13 -0.09 -0.01 0.00 0.01 0.00 0.00 0.00 50 6 0.18 0.25 0.01 0.00 0.00 0.01 0.00 0.00 0.00 51 6 -0.18 -0.30 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 52 1 -0.17 0.24 -0.04 0.00 0.00 -0.01 0.00 0.00 0.00 53 6 0.30 -0.16 0.12 0.00 0.00 -0.01 0.00 0.00 0.00 54 1 0.03 0.28 -0.05 0.00 0.00 -0.01 0.00 0.00 0.00 55 6 0.03 -0.14 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 56 1 -0.03 -0.34 0.03 0.01 -0.01 -0.03 0.00 0.00 -0.01 57 1 0.20 -0.27 0.12 0.01 -0.01 -0.03 0.00 0.00 -0.01 58 1 -0.08 0.27 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 59 6 0.01 0.00 0.00 0.01 0.03 0.00 0.03 0.03 0.00 60 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.06 -0.02 61 6 0.00 0.00 0.01 0.00 -0.01 0.02 0.01 0.00 0.04 62 1 0.00 0.00 0.01 0.02 -0.04 0.07 0.02 -0.02 0.10 63 1 0.00 0.00 0.00 -0.03 -0.05 -0.04 -0.02 -0.02 0.02 64 1 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 -0.01 0.03 65 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.03 -0.02 -0.02 66 1 0.00 0.00 0.00 -0.06 -0.03 0.02 0.00 -0.03 -0.01 67 1 0.01 -0.01 -0.01 0.04 -0.06 -0.02 0.07 -0.05 -0.04 68 1 0.00 0.00 0.00 -0.01 -0.03 0.01 0.01 -0.02 -0.01 69 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.05 0.00 0.02 70 1 0.00 0.00 0.00 0.01 0.02 0.00 -0.04 -0.04 0.02 71 1 0.00 0.00 0.00 -0.01 0.04 0.01 -0.01 -0.08 0.01 72 1 0.00 0.00 0.00 0.03 0.01 0.00 -0.17 0.01 0.09 73 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 -0.07 74 1 0.00 0.00 0.00 0.01 0.01 -0.02 -0.02 -0.03 -0.01 75 1 0.00 0.00 0.00 0.02 0.01 0.01 -0.03 -0.02 -0.07 76 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.06 -0.01 -0.15 77 6 0.00 0.00 0.00 -0.02 0.06 -0.02 -0.01 0.04 -0.02 78 1 0.00 0.00 0.00 -0.02 0.08 -0.03 -0.02 0.02 -0.02 79 1 0.00 0.00 0.00 -0.01 0.07 -0.03 -0.03 0.01 -0.01 80 1 -0.01 0.01 -0.01 -0.01 0.05 -0.02 -0.04 0.07 -0.04 81 6 0.00 0.00 0.00 -0.03 -0.01 -0.01 0.09 0.05 0.02 82 1 0.00 0.00 0.00 -0.02 -0.01 0.00 0.14 0.06 0.03 83 1 0.00 0.00 0.00 -0.03 -0.02 -0.01 0.09 0.03 0.04 84 1 0.00 0.00 0.00 -0.02 -0.02 -0.01 0.07 0.03 0.03 85 1 -0.04 -0.01 -0.10 -0.03 0.02 0.01 0.01 -0.01 -0.01 86 1 0.00 0.06 0.06 0.01 -0.01 -0.04 0.01 -0.01 -0.01 87 1 0.00 -0.01 -0.03 -0.02 0.02 0.06 0.01 -0.01 -0.02 79 80 81 A A A Frequencies -- 676.0397 696.0628 698.1057 Red. masses -- 5.5156 4.2192 2.1091 Frc consts -- 1.4852 1.2044 0.6056 IR Inten -- 20.4510 359.0367 64.8943 Atom AN X Y Z X Y Z X Y Z 1 25 0.02 -0.05 -0.03 -0.05 -0.04 -0.02 -0.02 -0.01 -0.01 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.01 0.05 -0.01 0.20 0.14 -0.03 0.07 0.05 -0.01 4 8 -0.11 0.21 -0.07 0.02 0.06 0.00 0.01 0.03 0.00 5 7 -0.06 0.01 0.00 0.07 0.08 -0.01 0.03 0.03 0.00 6 7 -0.05 0.14 0.05 0.03 -0.02 -0.01 0.01 -0.01 -0.01 7 6 -0.03 0.00 -0.01 0.08 -0.02 0.03 0.03 -0.01 0.01 8 6 -0.02 -0.01 0.02 0.00 0.05 0.00 0.00 0.02 0.00 9 6 -0.01 -0.02 -0.01 -0.06 0.08 -0.04 -0.02 0.03 -0.01 10 1 -0.03 0.02 -0.05 0.01 -0.01 -0.04 0.00 0.00 -0.02 11 6 0.06 -0.01 0.02 -0.19 0.07 -0.05 -0.07 0.03 -0.02 12 6 0.06 -0.02 0.02 -0.03 -0.10 -0.01 -0.01 -0.04 0.00 13 1 0.05 -0.02 0.03 0.12 -0.08 -0.03 0.05 -0.03 -0.01 14 6 0.02 -0.02 -0.01 0.00 -0.08 0.04 0.00 -0.03 0.01 15 6 -0.05 0.02 0.00 0.04 -0.03 -0.01 0.02 -0.01 -0.01 16 1 -0.08 0.02 -0.04 -0.04 -0.06 0.01 -0.01 -0.02 0.00 17 6 -0.02 -0.02 -0.03 0.06 0.05 0.08 0.02 0.02 0.03 18 1 0.08 -0.10 -0.04 0.04 0.04 0.08 0.01 0.02 0.03 19 6 0.03 -0.07 0.03 -0.01 0.02 0.00 0.00 0.01 0.00 20 1 -0.01 -0.01 -0.11 -0.02 -0.01 0.00 -0.01 0.00 0.00 21 1 0.17 -0.09 0.02 -0.03 -0.06 -0.01 -0.01 -0.02 0.00 22 6 0.00 -0.03 0.02 -0.02 -0.01 -0.02 -0.01 0.00 -0.01 23 1 -0.04 0.20 0.03 0.01 -0.14 -0.03 0.00 -0.06 -0.01 24 1 0.01 -0.09 -0.22 0.00 0.03 0.12 0.00 0.01 0.05 25 6 0.00 -0.04 0.03 -0.02 -0.01 -0.02 -0.01 0.00 -0.01 26 1 0.04 0.07 -0.17 -0.06 -0.07 0.12 -0.02 -0.02 0.05 27 1 -0.16 -0.16 -0.01 0.10 0.08 0.01 0.04 0.03 0.00 28 6 0.04 0.01 0.02 -0.03 -0.02 -0.02 -0.01 -0.01 -0.01 29 1 0.02 0.00 -0.01 0.01 -0.02 0.08 0.00 -0.01 0.03 30 1 0.01 -0.09 0.00 -0.12 0.03 -0.01 -0.04 0.01 0.00 31 6 0.00 0.12 -0.08 0.01 -0.02 0.01 0.00 -0.01 0.00 32 1 0.03 0.10 -0.08 -0.07 -0.02 0.01 -0.02 -0.01 0.00 33 6 -0.06 0.06 -0.01 0.03 0.01 0.01 0.01 0.01 0.00 34 1 0.00 0.01 -0.06 0.03 0.00 0.03 0.01 0.00 0.02 35 6 -0.03 -0.03 -0.06 -0.02 0.00 -0.01 -0.01 0.00 -0.01 36 6 -0.02 -0.13 0.01 -0.05 -0.01 -0.02 -0.02 0.00 -0.01 37 1 -0.12 -0.03 0.01 -0.06 0.01 -0.03 -0.02 0.00 -0.01 38 6 0.25 -0.10 0.13 0.00 0.01 0.00 0.00 0.00 0.00 39 6 0.16 -0.01 0.07 0.03 -0.03 0.02 0.01 -0.01 0.01 40 1 0.05 -0.05 -0.02 0.04 -0.02 0.02 0.02 -0.01 0.01 41 6 0.04 0.05 0.06 0.02 -0.01 0.01 0.01 0.00 0.01 42 6 -0.09 0.06 -0.07 0.00 0.01 0.00 0.00 0.00 0.00 43 8 0.00 -0.04 0.05 0.01 -0.04 0.05 0.01 -0.01 0.02 44 1 0.29 0.01 0.14 0.02 0.07 0.00 0.01 0.03 -0.01 45 1 0.08 0.03 0.03 -0.15 0.15 -0.08 -0.05 0.05 -0.03 46 6 0.00 0.03 -0.01 0.00 0.02 -0.02 -0.01 0.01 0.01 47 6 -0.01 0.02 0.05 0.00 0.02 0.04 -0.01 0.00 0.01 48 6 0.01 0.00 0.00 0.02 -0.01 -0.07 -0.02 0.02 0.11 49 6 -0.01 0.00 0.00 -0.02 0.00 0.05 0.02 -0.01 -0.07 50 6 0.00 0.00 0.01 -0.02 0.02 0.06 0.03 -0.02 -0.07 51 6 -0.01 -0.01 0.00 0.02 -0.02 -0.10 -0.04 0.02 0.12 52 1 -0.01 -0.01 -0.03 -0.11 0.03 0.35 0.14 -0.06 -0.49 53 6 0.01 -0.01 0.00 0.03 -0.01 -0.10 -0.03 0.01 0.13 54 1 -0.01 0.01 0.01 -0.11 0.06 0.35 0.13 -0.08 -0.47 55 6 -0.01 0.00 0.00 -0.02 0.01 0.05 0.01 -0.01 -0.07 56 1 0.00 -0.01 -0.02 -0.04 0.00 0.09 0.05 -0.02 -0.15 57 1 0.02 -0.01 -0.01 -0.03 0.01 0.07 0.06 -0.02 -0.12 58 1 -0.01 0.01 0.00 -0.12 0.05 0.39 0.16 -0.06 -0.53 59 6 -0.06 -0.05 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.01 0.00 0.01 -0.03 0.01 0.00 -0.01 0.00 61 6 -0.03 -0.02 -0.12 0.00 0.00 -0.01 0.00 0.00 -0.01 62 1 -0.04 0.00 -0.20 0.00 -0.01 -0.02 0.00 -0.01 -0.01 63 1 0.00 0.00 -0.12 0.00 0.00 -0.02 0.00 0.00 -0.01 64 1 0.00 0.00 -0.09 0.00 0.00 -0.01 0.00 0.00 0.00 65 6 -0.08 0.02 0.05 -0.01 0.00 0.01 0.00 0.00 0.00 66 1 -0.03 0.05 0.05 -0.01 0.00 0.01 0.00 0.00 0.00 67 1 -0.15 0.08 0.12 -0.01 0.00 0.01 -0.01 0.00 0.01 68 1 -0.02 0.04 0.04 0.00 0.00 0.01 0.00 0.00 0.00 69 6 -0.01 0.00 0.01 0.04 -0.04 -0.04 0.01 -0.01 -0.01 70 1 -0.01 -0.01 0.01 0.04 -0.01 -0.03 0.01 -0.01 -0.01 71 1 0.00 -0.01 0.00 0.04 -0.02 -0.04 0.01 -0.01 -0.01 72 1 -0.04 0.01 0.03 0.06 -0.04 -0.06 0.02 -0.01 -0.02 73 6 0.00 0.00 -0.02 0.01 -0.01 0.06 0.00 0.00 0.02 74 1 0.00 0.00 -0.01 0.00 0.00 0.06 0.00 0.00 0.02 75 1 0.00 0.00 -0.02 0.01 0.01 0.04 0.00 0.00 0.02 76 1 -0.01 0.00 -0.03 0.01 0.00 0.10 0.00 0.00 0.04 77 6 0.02 -0.06 0.03 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.05 0.00 0.03 0.01 0.01 0.00 0.00 0.00 0.00 79 1 0.06 0.02 0.02 0.01 0.01 0.00 0.00 0.00 0.00 80 1 0.09 -0.16 0.09 0.01 -0.02 0.01 0.00 -0.01 0.00 81 6 0.02 0.01 0.00 -0.03 -0.02 -0.01 -0.01 -0.01 0.00 82 1 0.03 0.01 0.01 -0.08 -0.03 -0.02 -0.03 -0.01 -0.01 83 1 0.02 0.01 0.01 -0.02 0.01 -0.01 -0.01 0.00 0.00 84 1 0.02 0.01 0.01 -0.02 0.01 -0.01 -0.01 0.00 0.00 85 1 -0.08 0.09 0.10 -0.05 0.06 0.07 -0.04 0.05 0.06 86 1 -0.01 0.03 -0.01 -0.02 0.04 0.05 0.00 0.00 -0.05 87 1 -0.03 0.04 0.10 -0.04 0.05 0.12 0.01 -0.02 -0.03 82 83 84 A A A Frequencies -- 727.4588 738.0342 747.3164 Red. masses -- 4.2550 4.0643 4.1558 Frc consts -- 1.3267 1.3043 1.3675 IR Inten -- 558.4774 91.5802 140.1524 Atom AN X Y Z X Y Z X Y Z 1 25 -0.02 -0.03 0.12 0.00 -0.03 0.02 -0.03 -0.01 -0.04 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.06 0.04 -0.02 -0.06 0.01 -0.01 0.02 0.01 0.00 4 8 0.00 0.08 0.04 0.01 0.04 0.02 0.04 -0.02 0.02 5 7 0.00 -0.07 0.01 0.05 0.17 -0.02 -0.01 -0.03 0.00 6 7 0.02 0.05 0.00 0.02 0.04 0.04 0.09 0.17 0.09 7 6 0.04 0.03 0.01 -0.08 -0.09 0.01 0.02 0.02 0.00 8 6 0.00 0.04 0.00 0.05 -0.11 -0.01 -0.01 0.03 0.00 9 6 -0.05 0.01 -0.02 0.15 0.03 0.05 -0.04 -0.01 -0.01 10 1 -0.03 -0.02 0.00 0.13 0.06 0.04 -0.03 -0.02 -0.02 11 6 -0.05 0.01 -0.02 0.02 0.01 0.01 -0.01 0.00 0.00 12 6 0.01 -0.05 0.01 -0.07 0.11 -0.02 0.02 -0.03 0.01 13 1 0.03 -0.05 0.03 0.01 0.12 -0.10 0.02 -0.03 0.00 14 6 0.03 0.01 0.00 -0.12 -0.09 0.01 0.03 0.02 0.01 15 6 0.04 0.01 0.01 -0.03 -0.11 -0.06 0.00 0.02 0.00 16 1 0.09 0.02 0.04 -0.23 -0.17 -0.05 0.04 0.03 0.02 17 6 -0.04 -0.03 -0.03 0.09 0.11 0.16 -0.06 0.00 0.02 18 1 -0.03 -0.03 -0.03 0.15 0.02 0.15 0.03 -0.09 0.00 19 6 -0.01 0.00 0.00 -0.01 0.00 0.03 -0.04 -0.02 0.02 20 1 -0.01 0.05 -0.04 -0.09 -0.01 -0.14 -0.08 0.13 -0.21 21 1 0.05 0.02 0.00 0.12 -0.22 0.00 0.21 -0.09 0.00 22 6 0.01 0.00 0.02 -0.05 -0.04 -0.03 0.01 -0.05 0.03 23 1 -0.01 0.09 0.02 0.00 -0.12 -0.03 -0.04 0.21 0.04 24 1 0.02 -0.02 -0.08 0.01 -0.01 0.07 0.07 -0.10 -0.23 25 6 0.01 -0.01 0.01 -0.03 -0.04 -0.03 0.02 -0.05 0.03 26 1 0.04 0.03 -0.08 -0.12 -0.07 0.15 0.05 0.04 -0.14 27 1 -0.07 -0.06 0.00 0.12 0.08 0.01 -0.13 -0.14 0.00 28 6 0.00 0.01 0.00 0.01 -0.03 -0.04 0.00 0.01 -0.02 29 1 -0.03 -0.02 -0.04 0.12 -0.03 0.26 0.00 -0.09 0.05 30 1 0.02 -0.04 -0.01 -0.30 0.01 -0.03 -0.16 -0.11 -0.04 31 6 -0.01 0.05 -0.02 0.05 0.04 -0.07 -0.01 0.18 -0.11 32 1 -0.02 0.04 -0.02 -0.11 0.01 -0.08 -0.06 0.14 -0.11 33 6 -0.03 -0.04 0.01 0.00 -0.03 0.02 -0.01 -0.10 0.03 34 1 0.01 -0.09 0.03 0.04 -0.08 -0.01 0.13 -0.27 0.00 35 6 -0.01 -0.06 -0.02 0.00 -0.04 -0.01 0.03 -0.15 0.00 36 6 0.00 -0.02 0.01 0.00 0.00 0.00 0.10 0.05 0.04 37 1 -0.07 0.03 0.05 -0.04 0.03 0.03 0.05 0.10 0.06 38 6 0.06 -0.01 0.01 0.01 0.00 0.00 -0.02 0.04 -0.01 39 6 0.00 0.05 0.00 -0.01 0.03 -0.01 -0.08 0.11 -0.05 40 1 -0.06 0.05 0.03 -0.01 0.03 0.00 -0.01 0.12 -0.05 41 6 -0.01 0.01 -0.02 -0.02 -0.01 0.00 -0.10 -0.07 -0.01 42 6 -0.05 -0.01 0.01 -0.01 -0.02 0.00 0.00 -0.14 0.00 43 8 -0.04 0.15 -0.24 -0.01 0.05 -0.06 0.01 -0.04 0.07 44 1 0.02 -0.04 0.07 -0.01 -0.01 0.03 -0.10 -0.15 0.00 45 1 -0.03 0.08 0.00 -0.03 -0.20 -0.07 0.02 0.05 -0.01 46 6 0.02 -0.09 0.03 0.00 -0.02 0.01 0.00 0.03 -0.01 47 6 0.00 -0.06 -0.14 0.00 -0.01 -0.03 0.00 0.01 0.04 48 6 -0.02 -0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 49 6 0.02 0.02 -0.02 0.01 0.01 -0.01 -0.01 -0.01 0.01 50 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.02 0.03 0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 52 1 0.00 0.03 0.06 0.00 0.01 0.01 0.01 -0.01 -0.03 53 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.01 -0.01 0.03 0.00 0.00 0.01 0.00 0.00 -0.02 55 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 56 1 0.01 0.04 0.11 0.00 0.01 0.03 0.00 -0.01 -0.04 57 1 -0.03 0.01 0.08 -0.01 0.00 0.02 0.01 0.00 -0.03 58 1 0.00 -0.02 0.06 0.00 -0.01 0.02 0.01 0.00 -0.04 59 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 60 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.01 0.01 0.00 0.01 0.02 0.01 0.10 62 1 0.01 -0.01 0.00 0.01 0.00 0.02 0.03 0.00 0.13 63 1 -0.01 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.10 64 1 0.00 0.00 0.01 0.00 -0.01 0.01 0.02 0.01 0.09 65 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.09 -0.03 -0.05 66 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.08 -0.03 -0.05 67 1 0.01 0.00 -0.01 0.02 -0.01 -0.01 0.10 -0.03 -0.06 68 1 0.00 0.00 0.00 0.02 -0.01 -0.01 0.10 -0.04 -0.05 69 6 0.03 -0.02 -0.02 -0.07 0.05 0.05 0.02 -0.01 -0.01 70 1 0.03 -0.01 -0.02 -0.09 0.05 0.06 0.02 -0.01 -0.02 71 1 0.02 -0.01 -0.02 -0.07 0.04 0.05 0.02 -0.01 -0.01 72 1 0.04 -0.02 -0.03 -0.08 0.05 0.06 0.02 -0.01 -0.01 73 6 0.01 -0.01 0.04 -0.02 0.01 -0.08 0.00 0.00 0.02 74 1 0.00 0.00 0.03 -0.01 0.00 -0.08 0.00 0.00 0.03 75 1 0.01 0.00 0.03 -0.02 -0.01 -0.08 0.00 0.00 0.02 76 1 0.01 0.00 0.06 -0.02 0.00 -0.12 0.01 0.00 0.03 77 6 0.00 0.01 0.00 -0.01 0.02 -0.01 -0.04 0.09 -0.04 78 1 -0.01 0.01 0.00 -0.01 0.01 -0.01 -0.04 0.10 -0.04 79 1 0.00 0.01 0.00 -0.01 0.01 -0.01 -0.05 0.10 -0.04 80 1 -0.01 0.01 0.00 -0.01 0.02 -0.01 -0.05 0.11 -0.05 81 6 -0.03 -0.02 -0.01 0.08 0.04 0.02 -0.02 -0.01 -0.01 82 1 -0.05 -0.02 -0.01 0.11 0.05 0.02 -0.02 -0.01 0.00 83 1 -0.03 -0.01 -0.01 0.08 0.03 0.02 -0.02 -0.01 0.00 84 1 -0.03 -0.01 -0.01 0.09 0.04 0.02 -0.03 -0.01 0.00 85 1 0.28 -0.33 -0.37 0.07 -0.09 -0.10 -0.08 0.10 0.11 86 1 0.12 -0.16 -0.14 0.03 -0.04 -0.04 -0.04 0.05 0.05 87 1 0.15 -0.19 -0.45 0.03 -0.04 -0.10 -0.04 0.05 0.13 85 86 87 A A A Frequencies -- 772.4811 780.3052 782.8724 Red. masses -- 1.6542 1.7473 1.5076 Frc consts -- 0.5816 0.6268 0.5444 IR Inten -- 72.1968 109.5250 79.5746 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.03 5 7 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 7 6 0.00 0.00 0.01 -0.05 0.02 0.19 0.00 0.00 0.00 8 6 0.00 0.00 -0.01 0.03 -0.01 -0.09 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 10 1 0.00 0.00 0.02 -0.12 0.06 0.45 0.00 0.00 0.00 11 6 0.00 0.00 -0.01 0.03 -0.01 -0.11 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.01 -0.01 -0.04 0.00 0.00 0.00 13 1 -0.01 0.00 0.03 -0.15 0.02 0.50 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.01 -0.01 -0.05 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 -0.01 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 -0.01 0.01 -0.01 0.00 0.00 0.01 21 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 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 0.01 0.00 0.01 0.00 0.00 -0.01 30 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 31 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 34 1 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.01 -0.03 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 36 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 -0.05 37 1 0.02 -0.01 -0.06 0.00 0.00 0.01 -0.23 0.04 0.48 38 6 0.00 0.00 0.01 0.00 0.00 0.00 0.05 -0.01 -0.09 39 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 40 1 0.01 0.00 -0.05 0.00 0.00 0.01 -0.17 0.06 0.39 41 6 0.00 0.01 0.01 0.00 0.00 0.00 0.02 -0.01 -0.04 42 6 0.00 0.00 -0.02 0.00 0.00 0.00 -0.08 0.02 0.14 43 8 -0.01 0.01 -0.03 0.00 0.00 0.01 0.00 -0.01 0.01 44 1 0.04 -0.01 -0.07 0.00 0.00 0.01 -0.29 0.06 0.62 45 1 -0.01 0.00 0.03 -0.20 0.06 0.62 0.00 0.00 0.00 46 6 0.03 -0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 47 6 0.04 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 48 6 0.02 -0.02 -0.14 0.00 0.00 0.01 0.00 0.00 -0.01 49 6 -0.03 -0.01 0.09 0.00 0.00 -0.01 0.00 -0.01 0.01 50 6 -0.05 0.04 0.08 0.00 0.00 -0.01 -0.01 0.01 0.01 51 6 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 52 1 0.05 -0.02 -0.12 0.00 0.00 0.01 0.01 -0.01 -0.02 53 6 -0.02 0.02 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 54 1 0.05 0.00 -0.18 0.00 0.00 0.01 0.00 0.00 -0.02 55 6 0.00 0.02 0.10 0.00 0.00 -0.01 0.00 0.00 0.01 56 1 0.11 -0.08 -0.47 -0.01 0.00 0.03 0.00 -0.01 -0.06 57 1 0.10 -0.08 -0.52 -0.01 0.00 0.03 0.00 -0.01 -0.05 58 1 0.14 -0.05 -0.36 -0.01 0.00 0.02 0.02 0.00 -0.04 59 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 64 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 -0.01 0.02 0.01 0.00 0.00 0.00 71 1 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 73 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.01 -0.01 0.02 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 76 1 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 77 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 80 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 81 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 1 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 0.00 83 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 84 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 85 1 0.05 -0.12 -0.17 -0.01 0.01 0.01 -0.01 0.00 0.00 86 1 -0.07 0.09 0.32 0.00 0.00 -0.01 -0.01 0.02 0.04 87 1 -0.02 0.04 0.17 0.00 0.00 0.01 -0.01 0.01 0.04 88 89 90 A A A Frequencies -- 810.1689 814.0316 820.5930 Red. masses -- 3.3831 2.2698 2.6585 Frc consts -- 1.3083 0.8862 1.0547 IR Inten -- 1.9005 2.2662 3.5629 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.02 0.01 0.01 0.01 0.00 -0.04 4 8 0.00 0.00 0.00 -0.01 0.02 -0.01 -0.01 0.01 -0.01 5 7 0.00 0.00 0.00 0.03 0.04 0.02 0.00 0.02 0.02 6 7 0.00 0.00 0.00 0.01 0.05 -0.01 0.00 0.02 0.00 7 6 0.00 0.00 0.00 0.01 -0.04 -0.06 -0.05 0.02 0.19 8 6 0.00 0.00 0.01 -0.02 -0.03 0.07 0.05 -0.03 -0.19 9 6 0.00 0.00 0.00 0.02 0.01 -0.03 -0.03 0.01 0.09 10 1 0.00 0.00 0.01 -0.01 0.03 0.05 0.04 -0.01 -0.15 11 6 0.00 0.00 0.00 -0.02 0.01 -0.02 -0.01 0.00 0.01 12 6 0.00 0.00 -0.01 -0.01 0.02 -0.05 -0.04 0.01 0.12 13 1 -0.01 0.00 0.02 -0.05 0.03 0.15 0.12 -0.02 -0.38 14 6 0.00 0.00 0.00 -0.03 -0.01 0.04 0.04 -0.01 -0.15 15 6 0.00 0.00 0.00 0.02 0.00 0.02 0.00 -0.01 0.00 16 1 0.00 0.00 -0.01 0.02 0.02 -0.09 -0.07 -0.05 0.14 17 6 0.00 0.00 0.00 0.07 0.01 -0.06 0.02 0.00 -0.03 18 1 0.00 0.01 0.00 0.04 0.12 -0.05 0.04 0.06 -0.02 19 6 0.01 0.00 0.00 0.12 -0.06 -0.03 0.05 -0.02 -0.02 20 1 0.01 -0.01 0.02 0.24 -0.21 0.36 0.11 -0.09 0.17 21 1 -0.01 0.01 0.00 -0.28 0.09 0.00 -0.15 0.04 -0.01 22 6 0.00 0.00 0.00 0.04 -0.03 -0.04 0.02 -0.01 -0.02 23 1 0.00 -0.01 0.00 -0.02 -0.13 -0.05 -0.02 -0.06 -0.02 24 1 0.00 0.00 0.00 -0.03 -0.02 0.04 -0.02 -0.01 0.02 25 6 0.00 0.00 0.00 -0.05 -0.01 0.04 -0.01 0.01 0.03 26 1 0.00 0.00 0.00 0.02 -0.03 -0.05 0.03 0.02 -0.06 27 1 0.00 -0.01 0.00 -0.08 -0.12 0.02 -0.06 -0.08 0.01 28 6 -0.01 0.00 0.00 -0.13 0.03 0.03 -0.05 0.01 0.02 29 1 -0.01 0.00 -0.02 -0.27 0.08 -0.37 -0.11 0.05 -0.17 30 1 0.01 0.00 0.00 0.27 -0.10 0.00 0.13 -0.06 0.00 31 6 0.00 0.00 0.00 -0.05 0.03 0.07 -0.02 0.01 0.02 32 1 0.00 0.00 0.00 0.02 0.09 0.08 0.02 0.03 0.02 33 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.01 0.00 34 1 0.00 0.00 0.00 -0.02 0.00 0.05 -0.01 0.01 0.02 35 6 0.00 0.00 0.00 0.01 -0.02 -0.01 0.01 0.00 -0.01 36 6 0.01 0.01 0.00 0.02 0.01 0.03 0.01 0.00 0.01 37 1 0.00 0.00 0.03 0.05 0.01 -0.04 0.02 0.00 -0.02 38 6 0.00 0.00 -0.01 0.02 0.00 0.01 0.01 0.00 0.00 39 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.01 40 1 0.00 0.00 0.02 0.02 0.01 -0.01 0.01 0.00 0.00 41 6 0.00 -0.01 0.00 -0.01 -0.04 -0.03 0.00 -0.02 -0.02 42 6 0.00 0.00 0.01 -0.03 -0.03 0.03 -0.02 -0.01 0.01 43 8 0.01 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.02 0.00 0.04 0.05 -0.05 -0.07 0.02 -0.02 -0.03 45 1 -0.01 0.00 0.04 -0.11 -0.01 0.21 0.19 -0.05 -0.62 46 6 -0.15 -0.11 0.02 0.01 0.01 0.00 0.00 0.00 0.00 47 6 -0.12 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.05 -0.01 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.01 0.17 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 50 6 0.08 -0.10 0.07 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.06 0.20 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 52 1 0.00 0.14 -0.05 0.00 -0.01 0.00 0.00 0.00 0.00 53 6 0.13 -0.14 0.05 -0.01 0.01 0.00 0.00 0.00 0.00 54 1 0.01 -0.09 0.05 0.00 0.00 0.00 0.00 0.00 0.00 55 6 -0.14 -0.04 0.01 0.01 0.00 0.00 0.00 0.00 0.00 56 1 0.35 0.12 -0.13 -0.01 -0.01 0.00 0.00 0.00 0.00 57 1 0.35 0.00 -0.09 -0.01 0.00 -0.01 0.00 0.00 0.00 58 1 -0.07 -0.07 -0.19 0.01 0.00 0.00 0.00 0.00 0.00 59 6 0.00 -0.01 0.00 -0.02 -0.02 0.00 -0.01 -0.01 0.00 60 6 0.00 0.00 0.00 0.00 -0.04 0.01 0.00 0.00 -0.01 61 6 0.00 0.00 0.00 0.01 0.00 0.04 0.00 0.00 0.02 62 1 -0.01 0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 63 1 0.01 0.01 0.02 0.03 0.02 0.07 0.02 0.01 0.04 64 1 0.01 -0.01 0.01 0.03 0.03 0.07 0.02 0.01 0.04 65 6 0.00 0.00 0.00 0.03 -0.01 -0.02 0.01 -0.01 -0.01 66 1 0.01 0.00 0.00 0.04 -0.01 -0.02 0.03 0.00 -0.01 67 1 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 68 1 0.02 0.00 -0.01 0.05 -0.01 -0.02 0.03 -0.01 -0.01 69 6 0.00 0.00 0.00 -0.02 0.01 0.02 -0.02 0.01 0.02 70 1 0.00 0.00 0.00 -0.04 0.02 0.03 -0.04 0.06 0.03 71 1 0.00 0.00 0.00 -0.03 0.02 0.02 -0.04 0.05 0.01 72 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.03 0.00 -0.04 73 6 0.00 0.00 0.00 -0.01 0.00 -0.06 0.01 0.00 0.04 74 1 0.00 0.00 -0.01 -0.03 0.04 -0.09 0.02 -0.05 0.08 75 1 0.00 0.00 -0.01 -0.02 0.03 -0.09 0.01 -0.05 0.08 76 1 0.00 0.00 0.00 0.00 0.02 0.02 0.00 -0.02 -0.05 77 6 0.00 0.01 0.00 -0.02 0.04 -0.02 -0.01 0.02 -0.01 78 1 0.00 0.01 0.00 -0.01 0.08 -0.02 0.00 0.05 -0.01 79 1 0.00 0.02 0.00 0.00 0.07 -0.02 0.00 0.04 -0.01 80 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 81 6 0.00 0.00 0.00 0.04 0.02 0.01 0.00 0.00 0.00 82 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.02 83 1 0.00 0.00 0.00 0.06 0.06 0.01 -0.01 0.00 -0.01 84 1 0.00 0.00 0.00 0.06 0.06 0.01 0.01 0.01 0.00 85 1 0.23 0.09 0.25 -0.01 0.00 -0.01 0.00 0.01 0.01 86 1 -0.12 -0.12 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 87 1 -0.20 0.32 -0.35 0.01 -0.02 0.01 0.00 0.00 0.00 91 92 93 A A A Frequencies -- 829.2889 837.2291 842.3274 Red. masses -- 3.6393 3.2470 3.1757 Frc consts -- 1.4746 1.3410 1.3276 IR Inten -- 12.9082 74.8631 5.6835 Atom AN X Y Z X Y Z X Y Z 1 25 0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.01 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.03 0.00 0.00 -0.14 0.01 -0.01 0.05 -0.01 0.01 4 8 0.00 0.00 -0.06 -0.04 0.03 -0.01 -0.10 0.06 -0.04 5 7 0.00 0.00 0.00 -0.01 0.05 0.00 -0.01 -0.04 -0.01 6 7 -0.03 -0.02 0.00 -0.01 0.00 -0.01 -0.04 -0.05 -0.02 7 6 0.00 0.01 -0.01 -0.03 0.03 -0.03 0.02 -0.01 0.00 8 6 0.01 0.02 0.01 0.04 0.10 0.02 -0.02 -0.03 0.00 9 6 0.01 0.00 0.00 0.09 0.03 0.01 -0.04 -0.02 -0.01 10 1 0.02 -0.02 0.02 0.16 -0.07 0.08 -0.07 0.03 -0.03 11 6 0.01 0.00 0.00 0.02 -0.02 0.01 0.00 0.01 0.00 12 6 0.01 -0.02 0.00 0.03 -0.07 0.00 -0.01 0.03 0.00 13 1 0.01 -0.02 0.01 0.07 -0.07 0.03 -0.03 0.03 0.00 14 6 0.00 -0.01 0.01 -0.02 -0.06 0.03 0.01 0.03 0.00 15 6 -0.01 -0.01 0.00 -0.04 -0.08 -0.02 0.01 0.04 0.00 16 1 -0.02 -0.02 -0.02 -0.14 -0.10 -0.11 0.06 0.04 0.05 17 6 -0.01 0.01 0.01 0.04 0.02 0.01 -0.02 -0.03 0.01 18 1 0.01 -0.02 0.00 0.03 0.03 0.01 -0.03 -0.06 0.01 19 6 -0.03 0.01 0.02 0.05 -0.01 0.00 -0.05 0.03 0.00 20 1 -0.07 0.03 -0.11 0.06 -0.09 0.09 -0.10 0.06 -0.13 21 1 0.11 -0.02 0.01 -0.06 -0.01 0.01 0.07 -0.02 -0.01 22 6 -0.02 0.00 0.02 0.00 0.00 -0.02 -0.02 0.04 0.02 23 1 0.01 0.07 0.02 0.02 -0.08 -0.03 0.02 0.00 0.02 24 1 0.00 -0.02 -0.05 -0.02 0.01 0.06 -0.01 0.06 0.07 25 6 0.01 0.00 -0.02 -0.03 -0.01 0.00 0.03 0.02 -0.03 26 1 -0.02 0.00 0.04 -0.04 -0.03 0.05 0.01 0.00 0.03 27 1 0.03 0.07 0.00 0.03 0.00 0.01 0.07 0.06 -0.01 28 6 0.04 -0.01 -0.01 -0.02 0.00 0.01 0.06 -0.03 0.00 29 1 0.09 -0.03 0.13 -0.03 0.05 -0.06 0.12 -0.02 0.13 30 1 -0.10 0.07 0.00 0.06 -0.01 0.01 -0.05 0.05 0.02 31 6 0.01 -0.01 -0.01 0.00 -0.01 0.02 0.01 -0.06 -0.01 32 1 0.01 -0.05 -0.02 0.01 0.01 0.02 0.00 -0.06 -0.01 33 6 0.00 0.03 0.00 0.01 0.03 0.00 0.02 0.08 0.00 34 1 -0.10 0.09 0.19 0.00 0.06 -0.05 -0.02 0.17 -0.07 35 6 0.10 0.01 -0.17 -0.01 0.02 0.04 0.01 0.06 0.04 36 6 -0.03 0.02 0.14 0.04 0.02 -0.01 0.07 0.04 0.00 37 1 0.18 -0.03 -0.28 0.01 0.01 0.08 0.07 0.01 0.10 38 6 0.01 0.00 0.01 0.01 0.00 0.00 0.02 0.01 0.01 39 6 -0.03 -0.01 0.10 0.02 -0.03 -0.01 0.05 -0.09 0.01 40 1 0.07 -0.03 -0.06 0.05 -0.02 0.04 0.14 -0.06 0.07 41 6 0.09 -0.07 -0.22 -0.03 -0.04 0.05 -0.04 -0.09 0.05 42 6 -0.15 0.03 0.24 0.01 -0.01 -0.06 -0.02 0.00 -0.07 43 8 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 -0.01 44 1 0.28 -0.07 -0.55 -0.04 0.02 0.11 -0.01 0.04 0.10 45 1 0.00 0.00 0.02 0.00 -0.03 0.06 0.00 0.02 0.00 46 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 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 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 49 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 52 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 -0.01 -0.04 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 54 1 0.00 0.00 0.01 0.00 0.00 0.01 -0.02 0.01 0.05 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 56 1 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 -0.01 -0.06 57 1 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.02 0.00 0.01 58 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.02 59 6 -0.02 -0.03 -0.01 -0.04 -0.04 0.00 -0.10 -0.10 -0.02 60 6 0.00 0.03 -0.01 -0.01 0.15 -0.04 0.01 -0.06 0.02 61 6 0.01 -0.01 0.07 0.00 -0.01 0.05 0.00 -0.02 0.12 62 1 0.02 0.01 -0.09 0.01 0.00 -0.02 0.01 0.00 -0.09 63 1 0.08 0.05 0.13 0.03 0.02 0.08 0.09 0.07 0.21 64 1 0.07 0.07 0.14 0.03 0.04 0.09 0.09 0.08 0.23 65 6 -0.01 0.00 0.00 0.05 -0.03 -0.04 0.10 -0.06 -0.08 66 1 -0.04 -0.01 0.00 0.11 -0.01 -0.04 0.23 -0.01 -0.08 67 1 0.02 -0.02 -0.04 -0.01 0.03 0.02 -0.03 0.06 0.05 68 1 -0.04 -0.02 0.01 0.12 -0.01 -0.06 0.26 -0.03 -0.12 69 6 0.02 -0.01 -0.02 0.10 -0.03 -0.09 -0.04 0.01 0.03 70 1 0.04 -0.03 -0.03 0.21 -0.17 -0.13 -0.08 0.07 0.05 71 1 0.04 -0.03 -0.02 0.16 -0.16 -0.07 -0.06 0.06 0.02 72 1 -0.01 0.00 0.01 -0.07 -0.01 0.07 0.03 0.00 -0.03 73 6 0.01 0.00 0.03 0.03 0.02 0.14 -0.02 0.00 -0.05 74 1 0.01 -0.02 0.04 0.06 -0.09 0.24 -0.03 0.04 -0.10 75 1 0.01 -0.01 0.05 0.05 -0.08 0.24 -0.03 0.02 -0.10 76 1 0.00 -0.01 -0.01 -0.01 -0.04 -0.06 0.01 0.02 0.03 77 6 -0.02 0.03 -0.02 -0.03 0.05 -0.03 -0.08 0.11 -0.06 78 1 0.00 0.08 -0.03 0.00 0.13 -0.03 0.00 0.31 -0.08 79 1 0.00 0.06 -0.02 0.00 0.13 -0.04 0.01 0.30 -0.08 80 1 0.02 -0.02 0.00 0.03 -0.04 0.02 0.08 -0.10 0.05 81 6 -0.03 -0.01 -0.01 -0.14 -0.04 -0.04 0.05 0.01 0.02 82 1 0.02 0.00 0.01 0.14 0.02 0.04 -0.06 -0.01 -0.02 83 1 -0.04 -0.05 0.00 -0.21 -0.24 -0.02 0.08 0.10 0.01 84 1 -0.05 -0.05 -0.01 -0.22 -0.25 -0.04 0.09 0.10 0.01 85 1 -0.01 0.02 0.02 0.01 -0.02 -0.03 0.00 0.00 0.00 86 1 0.02 -0.01 -0.04 0.01 -0.01 -0.02 0.03 -0.01 -0.07 87 1 0.00 -0.01 -0.01 0.01 -0.01 0.01 0.04 -0.05 -0.05 94 95 96 A A A Frequencies -- 857.7143 866.4244 870.7301 Red. masses -- 1.4115 1.8006 1.3873 Frc consts -- 0.6118 0.7964 0.6197 IR Inten -- 17.3266 7.2492 15.7347 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.01 0.01 0.00 0.00 -0.01 0.01 0.00 5 7 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 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 0.00 0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.01 0.01 -0.02 0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.03 -0.01 0.03 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.03 -0.03 0.06 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.07 -0.07 0.05 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.06 -0.04 -0.06 0.00 0.00 0.00 20 1 0.00 0.00 0.01 -0.05 -0.14 0.04 0.00 -0.01 0.01 21 1 -0.01 -0.01 0.00 -0.25 -0.21 -0.08 -0.01 -0.01 0.00 22 6 0.00 0.00 0.00 -0.04 0.14 0.00 0.00 0.00 0.00 23 1 0.00 -0.01 0.00 -0.12 -0.27 -0.02 -0.01 -0.01 0.00 24 1 0.00 0.01 0.01 -0.15 0.22 0.39 0.00 0.00 0.01 25 6 0.00 0.00 0.00 0.12 0.07 0.03 0.01 0.00 0.00 26 1 0.01 0.00 -0.01 0.30 0.15 -0.35 0.01 0.01 -0.02 27 1 0.00 -0.01 0.00 -0.10 -0.27 -0.05 -0.01 -0.01 0.00 28 6 0.00 0.00 0.00 0.01 -0.08 0.04 0.00 0.00 0.00 29 1 -0.01 0.00 -0.01 -0.04 -0.13 -0.06 0.00 -0.01 0.00 30 1 0.00 -0.01 0.00 0.04 -0.31 0.00 0.00 -0.01 0.00 31 6 0.00 0.00 0.00 -0.03 0.01 -0.06 0.00 0.00 0.00 32 1 0.00 0.00 0.00 -0.09 0.01 -0.06 -0.01 0.01 0.00 33 6 0.00 -0.01 0.00 0.01 0.00 0.02 0.00 0.00 0.00 34 1 0.00 -0.01 0.00 0.04 -0.03 -0.02 0.00 -0.01 -0.01 35 6 0.00 -0.01 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 36 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 37 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 38 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 39 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 40 1 0.00 0.00 0.00 0.00 0.01 -0.02 0.01 -0.01 0.01 41 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 42 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 43 8 0.01 0.01 0.01 0.00 0.00 0.00 0.02 0.01 0.01 44 1 -0.01 0.00 0.00 0.02 0.00 -0.03 -0.02 0.00 0.00 45 1 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 46 6 -0.01 0.07 0.08 0.00 -0.01 -0.01 -0.01 0.07 0.08 47 6 -0.02 -0.03 0.00 0.00 0.00 0.00 -0.03 -0.03 0.00 48 6 0.03 -0.01 -0.07 0.00 0.00 0.01 0.02 0.00 -0.06 49 6 -0.02 -0.02 0.08 0.00 0.00 0.00 0.02 -0.03 -0.05 50 6 0.01 0.00 -0.05 0.00 0.00 0.00 -0.02 0.01 0.06 51 6 -0.03 -0.02 0.04 0.00 0.00 0.00 0.00 -0.03 -0.04 52 1 0.12 -0.07 -0.37 0.00 0.00 -0.01 -0.13 0.01 0.41 53 6 0.00 0.01 -0.05 0.00 0.00 0.00 -0.02 0.02 0.04 54 1 -0.12 0.07 0.43 0.00 0.00 0.00 0.07 -0.04 -0.27 55 6 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.03 56 1 0.08 -0.07 -0.42 0.00 0.00 0.01 -0.12 0.01 0.21 57 1 -0.10 0.04 0.24 0.00 0.00 0.01 0.12 -0.05 -0.42 58 1 0.03 0.01 -0.10 0.00 0.00 0.01 0.04 0.01 -0.13 59 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 60 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 61 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 62 1 0.01 -0.02 0.02 0.00 0.00 0.00 0.01 -0.02 0.01 63 1 -0.01 -0.01 -0.03 0.00 0.00 0.00 -0.01 -0.01 -0.03 64 1 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 -0.01 65 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 66 1 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 67 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 68 1 -0.03 0.00 0.01 -0.01 0.00 0.00 -0.02 0.00 0.01 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 73 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 76 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.00 -0.03 0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 79 1 0.00 -0.03 0.01 0.00 -0.01 0.00 0.00 -0.02 0.01 80 1 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 81 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 84 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 85 1 -0.03 0.11 0.17 0.00 -0.01 -0.01 -0.03 0.14 0.22 86 1 0.16 -0.07 -0.36 -0.01 0.01 0.03 0.19 -0.08 -0.39 87 1 0.13 -0.18 -0.29 -0.01 0.02 0.03 0.14 -0.18 -0.33 97 98 99 A A A Frequencies -- 880.3485 891.5605 893.9374 Red. masses -- 2.4185 2.9252 4.1424 Frc consts -- 1.1044 1.3700 1.9504 IR Inten -- 49.6857 119.6439 44.8916 Atom AN X Y Z X Y Z X Y Z 1 25 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.09 -0.01 0.01 0.15 -0.02 0.02 0.07 -0.01 0.01 4 8 0.04 -0.03 0.03 0.02 -0.01 0.01 -0.15 0.10 -0.09 5 7 -0.05 -0.06 -0.01 0.03 0.05 0.01 -0.01 -0.02 -0.01 6 7 0.00 0.08 0.01 0.00 -0.06 -0.01 0.01 0.03 0.01 7 6 0.01 -0.01 0.01 0.02 -0.04 0.01 0.01 -0.02 0.01 8 6 -0.04 -0.01 -0.01 -0.07 -0.04 0.00 -0.03 -0.01 0.00 9 6 -0.07 -0.06 -0.01 -0.10 -0.09 -0.03 -0.05 -0.04 -0.01 10 1 -0.13 0.03 -0.04 -0.20 0.03 -0.03 -0.10 0.02 -0.02 11 6 0.08 -0.03 0.03 0.11 -0.05 0.03 0.05 -0.02 0.02 12 6 0.00 0.08 -0.01 -0.04 0.18 -0.03 -0.01 0.07 -0.01 13 1 -0.08 0.07 0.00 -0.18 0.17 -0.03 -0.07 0.07 -0.01 14 6 -0.03 0.02 -0.01 -0.06 0.01 0.00 -0.03 0.01 -0.01 15 6 -0.04 0.00 -0.01 0.02 -0.04 -0.02 -0.01 -0.01 -0.01 16 1 0.00 0.01 0.01 -0.02 -0.05 0.03 0.00 -0.01 0.02 17 6 0.05 -0.05 0.02 -0.01 0.06 0.01 0.01 -0.01 0.02 18 1 0.08 -0.17 0.00 -0.06 0.17 0.03 0.04 -0.08 0.01 19 6 0.02 0.04 0.03 0.01 -0.03 -0.03 0.01 0.02 0.01 20 1 -0.05 0.01 -0.10 0.09 -0.02 0.15 0.01 0.04 -0.02 21 1 0.10 -0.08 0.01 -0.14 0.07 -0.01 0.01 -0.06 0.00 22 6 -0.01 0.11 -0.05 0.01 -0.09 0.03 0.01 0.02 -0.03 23 1 0.22 -0.29 -0.06 -0.20 0.17 0.03 0.07 -0.13 -0.04 24 1 0.02 0.22 0.37 0.00 -0.16 -0.25 0.04 0.06 0.13 25 6 -0.09 -0.07 -0.06 0.05 0.05 0.06 -0.04 -0.02 0.00 26 1 -0.17 -0.25 0.30 0.10 0.19 -0.21 -0.06 -0.04 0.05 27 1 0.34 0.06 0.00 -0.28 -0.04 0.01 0.07 -0.05 0.01 28 6 -0.03 -0.04 0.02 0.02 0.03 -0.02 -0.02 0.01 0.02 29 1 -0.05 0.09 -0.13 0.06 -0.04 0.13 -0.04 0.08 -0.09 30 1 0.15 -0.02 0.02 -0.15 0.02 -0.02 0.07 -0.07 0.00 31 6 0.07 0.00 0.02 -0.04 -0.02 -0.01 0.02 0.03 -0.02 32 1 0.17 0.07 0.03 -0.16 -0.07 -0.02 0.04 0.05 -0.01 33 6 -0.04 0.02 -0.01 0.02 0.00 0.00 -0.03 -0.03 0.01 34 1 0.00 -0.03 -0.03 0.00 0.03 0.03 0.00 -0.03 -0.06 35 6 -0.02 0.00 -0.02 -0.01 0.01 0.00 0.07 -0.04 0.03 36 6 -0.03 -0.04 -0.01 -0.03 -0.02 -0.01 0.18 0.16 0.07 37 1 -0.06 -0.01 -0.03 -0.05 -0.01 -0.03 0.28 0.04 0.16 38 6 0.05 -0.02 0.03 0.01 0.00 0.01 -0.15 0.05 -0.08 39 6 -0.02 0.07 -0.01 0.00 0.02 0.00 0.02 -0.19 0.04 40 1 -0.07 0.05 -0.06 -0.02 0.01 0.00 0.21 -0.15 0.11 41 6 -0.01 0.02 -0.02 0.00 0.02 0.00 0.03 -0.10 0.03 42 6 0.01 -0.01 0.01 0.01 0.01 0.00 -0.07 -0.03 -0.01 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 44 1 0.06 -0.05 0.00 0.02 0.03 0.02 -0.16 -0.03 -0.09 45 1 0.08 -0.02 0.04 0.06 -0.11 0.08 0.04 -0.03 0.03 46 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 52 1 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 56 1 -0.01 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 57 1 0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.03 58 1 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.02 59 6 -0.02 -0.01 0.00 -0.02 -0.01 0.00 0.10 0.07 0.02 60 6 -0.01 0.04 -0.01 -0.02 0.08 -0.03 -0.01 0.03 -0.01 61 6 0.00 0.00 0.02 -0.01 -0.01 0.01 0.02 0.03 -0.08 62 1 0.00 0.00 -0.04 0.00 0.00 -0.05 0.01 -0.01 0.21 63 1 0.02 0.02 0.04 0.02 0.01 0.03 -0.12 -0.08 -0.17 64 1 0.02 0.02 0.04 0.02 0.03 0.04 -0.10 -0.10 -0.21 65 6 0.01 -0.01 -0.01 0.01 -0.01 -0.01 -0.05 0.05 0.06 66 1 0.03 0.00 -0.01 0.04 0.00 -0.01 -0.18 -0.01 0.04 67 1 -0.02 0.01 0.01 -0.02 0.02 0.02 0.09 -0.08 -0.08 68 1 0.03 0.00 -0.02 0.04 0.00 -0.02 -0.21 0.01 0.10 69 6 0.02 0.00 -0.02 0.04 0.00 -0.05 0.01 0.00 -0.02 70 1 0.06 -0.06 -0.04 0.13 -0.13 -0.08 0.05 -0.05 -0.03 71 1 0.05 -0.05 -0.01 0.09 -0.11 -0.02 0.03 -0.04 0.00 72 1 -0.05 0.01 0.04 -0.11 0.02 0.10 -0.04 0.01 0.04 73 6 0.01 0.01 0.03 0.01 0.02 0.06 0.01 0.01 0.02 74 1 0.02 -0.04 0.07 0.04 -0.07 0.14 0.02 -0.03 0.05 75 1 0.01 -0.03 0.07 0.02 -0.06 0.14 0.02 -0.01 0.05 76 1 -0.01 -0.01 -0.05 -0.02 -0.02 -0.11 -0.02 -0.01 -0.03 77 6 -0.01 0.00 0.00 -0.01 0.01 0.00 0.05 -0.02 0.02 78 1 0.00 0.02 -0.01 0.00 0.04 -0.01 0.00 -0.16 0.04 79 1 0.00 0.02 -0.01 0.01 0.03 -0.01 -0.02 -0.12 0.04 80 1 0.01 -0.01 0.00 0.01 -0.03 0.01 -0.06 0.12 -0.04 81 6 -0.02 0.00 -0.01 -0.03 0.01 -0.02 -0.01 0.00 -0.01 82 1 0.04 0.02 0.01 0.11 0.04 0.03 0.04 0.02 0.01 83 1 -0.03 -0.04 0.00 -0.06 -0.08 0.00 -0.02 -0.03 0.00 84 1 -0.04 -0.04 -0.01 -0.07 -0.09 -0.01 -0.03 -0.03 0.00 85 1 0.00 0.02 0.04 0.00 0.01 0.01 0.01 -0.05 -0.08 86 1 0.01 0.00 -0.01 0.00 0.00 0.00 -0.03 0.01 0.07 87 1 0.01 -0.01 -0.03 0.01 -0.01 -0.02 -0.02 0.03 0.08 100 101 102 A A A Frequencies -- 917.5599 947.1108 948.6519 Red. masses -- 2.2720 1.7383 1.7351 Frc consts -- 1.1270 0.9187 0.9200 IR Inten -- 6.6374 12.6322 11.1019 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 -0.02 -0.05 -0.03 -0.03 -0.04 -0.01 0.03 0.05 0.02 6 7 -0.02 -0.06 0.01 0.01 0.05 0.00 -0.01 -0.06 0.00 7 6 0.01 0.01 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 8 6 0.00 0.01 0.00 0.00 0.03 0.01 -0.01 0.00 0.01 9 6 0.00 0.01 -0.01 0.00 -0.01 -0.04 0.01 -0.01 -0.03 10 1 -0.01 0.01 0.05 -0.07 0.02 0.19 -0.05 0.01 0.18 11 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 12 6 0.01 -0.03 0.01 0.00 -0.01 0.03 -0.02 0.02 0.02 13 1 0.04 -0.03 -0.03 0.07 -0.02 -0.18 0.03 0.01 -0.17 14 6 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 15 6 -0.01 0.01 -0.04 -0.03 -0.01 -0.02 0.02 -0.02 0.01 16 1 0.02 -0.01 0.16 -0.04 -0.03 0.08 -0.02 -0.03 -0.03 17 6 -0.03 -0.03 0.12 0.02 0.00 0.03 -0.02 0.01 -0.04 18 1 0.02 -0.15 0.10 -0.09 0.10 0.04 0.12 -0.08 -0.05 19 6 0.04 0.09 -0.01 0.05 0.00 -0.05 -0.05 0.00 0.06 20 1 0.19 0.37 0.12 0.11 -0.13 0.20 -0.13 0.10 -0.22 21 1 -0.14 -0.11 -0.03 -0.22 0.07 -0.03 0.25 -0.06 0.04 22 6 0.09 -0.05 -0.11 -0.01 0.03 0.02 0.00 -0.04 -0.02 23 1 -0.02 -0.25 -0.12 -0.16 0.01 0.01 0.18 0.00 -0.01 24 1 0.26 0.03 0.10 0.06 0.04 0.01 -0.10 -0.05 -0.02 25 6 -0.11 -0.01 0.11 -0.02 -0.02 0.00 0.03 0.03 -0.01 26 1 -0.15 0.20 -0.09 0.03 -0.10 0.02 -0.03 0.11 -0.02 27 1 -0.20 -0.21 0.06 -0.11 0.13 0.02 0.14 -0.13 -0.03 28 6 0.02 0.10 0.03 0.04 -0.02 -0.06 -0.04 0.02 0.07 29 1 0.12 0.42 0.01 0.13 -0.07 0.22 -0.16 0.05 -0.25 30 1 0.00 -0.15 -0.01 -0.21 0.12 -0.03 0.24 -0.13 0.04 31 6 0.02 -0.02 -0.12 0.02 -0.02 0.04 -0.02 0.02 -0.04 32 1 -0.13 -0.06 -0.13 -0.12 -0.01 0.04 0.15 0.01 -0.04 33 6 0.00 0.00 0.04 -0.02 0.01 -0.02 0.02 -0.01 0.02 34 1 0.03 0.04 -0.14 -0.02 -0.01 0.03 0.03 0.01 -0.03 35 6 0.01 0.00 -0.02 -0.01 0.00 0.00 0.01 0.00 0.00 36 6 -0.02 -0.01 -0.01 0.02 0.00 0.01 -0.01 0.00 -0.01 37 1 -0.05 0.00 0.02 0.02 0.00 0.00 -0.03 0.00 0.01 38 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 39 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 40 1 0.02 0.00 -0.05 -0.01 0.00 0.00 0.02 -0.01 -0.02 41 6 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 42 6 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.03 0.03 -0.04 -0.01 -0.04 0.01 0.01 0.04 -0.02 45 1 0.00 0.04 0.04 0.02 0.05 0.04 -0.02 -0.02 0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 53 6 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 0.01 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 57 1 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 -0.01 59 6 -0.01 -0.01 0.00 0.02 -0.01 0.00 -0.01 0.00 0.00 60 6 0.00 -0.01 0.01 0.03 0.02 0.09 -0.02 0.03 0.09 61 6 0.00 0.00 0.01 0.01 -0.01 0.00 -0.01 0.00 0.01 62 1 0.00 0.00 -0.03 -0.01 0.01 0.01 0.01 -0.01 0.00 63 1 0.01 0.01 0.02 -0.01 0.01 0.04 0.00 -0.01 -0.02 64 1 0.01 0.01 0.03 -0.02 0.01 -0.06 0.01 0.00 0.04 65 6 0.00 0.00 -0.01 -0.02 0.00 0.01 0.00 0.00 -0.01 66 1 0.01 0.00 0.00 0.02 0.00 -0.01 0.01 0.00 0.00 67 1 -0.01 0.01 0.01 -0.04 0.02 0.01 0.00 0.00 0.00 68 1 0.02 0.00 -0.01 -0.03 0.02 0.02 0.02 -0.01 -0.01 69 6 0.00 0.00 0.01 0.06 -0.03 0.02 0.07 -0.05 -0.01 70 1 -0.02 0.02 0.01 -0.18 0.10 0.08 -0.08 0.08 0.03 71 1 -0.01 0.01 0.00 0.10 -0.04 -0.16 0.07 0.00 -0.12 72 1 0.02 -0.01 -0.02 0.07 -0.07 -0.15 0.15 -0.08 -0.18 73 6 0.00 0.00 -0.01 0.00 0.05 -0.09 -0.03 0.05 -0.07 74 1 -0.01 0.01 -0.02 0.01 -0.07 0.08 0.03 -0.07 -0.05 75 1 -0.01 0.01 -0.03 -0.05 -0.07 -0.08 0.02 -0.08 0.09 76 1 0.00 0.00 0.02 -0.09 -0.01 -0.31 -0.03 -0.01 -0.32 77 6 -0.01 0.00 0.00 0.01 0.02 -0.01 0.00 -0.01 0.00 78 1 0.00 0.02 0.00 -0.01 -0.05 0.01 0.01 0.00 0.01 79 1 0.00 0.01 0.00 -0.03 0.01 0.00 0.00 0.02 0.00 80 1 0.01 -0.02 0.01 -0.03 0.07 -0.02 0.01 -0.03 0.02 81 6 0.00 0.00 0.00 -0.06 -0.04 0.05 -0.03 0.00 0.06 82 1 -0.03 -0.01 -0.01 -0.17 -0.10 -0.13 0.01 -0.02 -0.10 83 1 0.00 0.01 0.00 -0.21 -0.08 -0.15 -0.23 -0.15 -0.13 84 1 0.01 0.02 0.00 0.23 0.16 -0.01 0.25 0.12 -0.01 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 87 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 103 104 105 A A A Frequencies -- 950.3600 951.1577 952.4774 Red. masses -- 1.6755 1.6147 1.6656 Frc consts -- 0.8916 0.8607 0.8903 IR Inten -- 4.6353 2.0517 2.9594 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.01 0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 6 7 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.01 7 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 9 6 -0.02 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 10 1 0.02 -0.01 -0.15 -0.01 0.01 0.05 -0.02 0.01 0.04 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 13 1 -0.04 0.02 0.13 0.02 -0.01 -0.05 0.01 0.00 -0.04 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 -0.02 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 16 1 -0.01 -0.01 -0.07 0.00 0.00 0.02 -0.01 -0.01 0.02 17 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 18 1 0.03 -0.02 -0.01 -0.02 0.02 0.01 0.00 0.00 0.01 19 6 -0.01 0.00 0.02 0.01 0.00 -0.01 0.00 0.00 -0.01 20 1 -0.04 0.03 -0.06 0.02 -0.03 0.04 0.01 -0.01 0.02 21 1 0.08 -0.02 0.02 -0.04 0.02 -0.01 -0.03 -0.01 -0.01 22 6 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 23 1 0.06 0.00 -0.01 -0.03 0.01 0.00 -0.02 -0.01 0.00 24 1 -0.04 -0.02 -0.01 0.01 0.01 0.00 0.02 0.01 0.01 25 6 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 26 1 -0.01 0.04 -0.01 0.01 -0.03 0.01 0.01 -0.02 0.00 27 1 0.04 -0.05 -0.01 -0.02 0.03 0.00 -0.02 0.00 0.00 28 6 -0.01 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 29 1 -0.05 0.01 -0.07 0.02 -0.02 0.04 0.00 0.00 0.01 30 1 0.07 -0.05 0.01 -0.04 0.03 -0.01 -0.02 0.00 -0.01 31 6 -0.01 0.01 -0.01 0.01 0.00 0.01 0.01 0.01 0.00 32 1 0.04 0.00 -0.01 -0.02 0.01 0.01 0.00 0.00 0.00 33 6 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 -0.02 -0.01 34 1 0.02 0.00 -0.03 0.01 -0.02 -0.02 -0.03 -0.03 0.09 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 36 6 0.00 0.00 -0.01 0.01 0.00 -0.02 -0.02 0.01 0.06 37 1 -0.04 0.01 0.06 -0.05 0.02 0.10 0.15 -0.02 -0.30 38 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 39 6 0.00 0.00 0.01 -0.01 0.00 0.02 0.02 -0.02 -0.05 40 1 0.03 -0.01 -0.06 0.05 -0.02 -0.10 -0.13 0.03 0.30 41 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.01 0.01 -0.01 0.02 0.00 -0.01 -0.04 0.02 0.07 45 1 0.01 0.00 -0.02 0.00 0.00 0.01 0.00 0.01 0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.01 59 6 0.00 0.00 -0.03 -0.03 0.05 -0.10 -0.08 0.07 0.05 60 6 0.12 0.01 -0.01 -0.03 0.00 0.00 0.02 0.00 0.01 61 6 0.01 0.01 0.03 0.02 0.09 0.10 -0.06 0.04 -0.04 62 1 0.02 -0.01 0.09 0.13 -0.06 0.43 0.06 -0.06 -0.08 63 1 -0.02 -0.02 -0.02 -0.10 -0.14 -0.28 0.01 -0.07 -0.36 64 1 0.00 -0.01 0.03 0.04 -0.13 0.22 0.11 -0.04 0.26 65 6 -0.02 0.00 -0.01 -0.04 0.02 -0.03 0.11 0.01 -0.06 66 1 -0.02 0.02 0.04 -0.11 0.05 0.14 -0.10 -0.05 0.01 67 1 -0.03 0.01 0.04 -0.03 -0.01 0.10 0.30 -0.17 -0.18 68 1 0.06 -0.01 -0.02 0.20 -0.07 -0.07 0.04 -0.12 -0.04 69 6 -0.03 0.08 0.06 0.00 -0.01 -0.01 0.00 0.01 0.01 70 1 -0.16 -0.03 0.08 0.04 0.00 -0.02 -0.04 0.00 0.02 71 1 0.10 -0.14 -0.08 -0.03 0.03 0.03 0.03 -0.03 -0.03 72 1 -0.29 0.08 0.16 0.06 -0.01 -0.02 -0.03 0.00 0.01 73 6 0.09 0.02 -0.03 -0.01 -0.01 0.01 0.01 0.00 -0.01 74 1 -0.03 -0.04 0.43 0.00 0.01 -0.08 0.00 -0.01 0.04 75 1 -0.16 -0.01 -0.37 0.03 0.01 0.06 -0.02 0.01 -0.04 76 1 -0.18 -0.02 -0.04 0.03 0.00 0.03 -0.02 0.00 -0.02 77 6 0.00 -0.02 -0.01 0.01 -0.12 -0.04 -0.03 -0.07 0.07 78 1 0.03 -0.06 0.06 0.14 -0.20 0.23 0.00 0.28 -0.13 79 1 -0.02 0.09 -0.01 -0.05 0.36 -0.04 0.18 -0.21 0.03 80 1 0.01 -0.05 0.05 0.10 -0.28 0.24 0.15 -0.28 0.04 81 6 -0.07 -0.10 -0.02 0.01 0.02 0.01 -0.01 -0.02 0.00 82 1 -0.39 -0.17 -0.08 0.08 0.03 0.01 -0.06 -0.03 -0.01 83 1 0.02 0.14 -0.03 -0.01 -0.03 0.00 -0.01 0.01 -0.01 84 1 -0.10 0.07 -0.01 0.03 -0.01 0.00 0.00 0.02 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 86 1 0.00 0.00 -0.01 0.01 0.00 0.01 0.01 0.00 0.02 87 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 0.01 106 107 108 A A A Frequencies -- 957.2147 958.5628 959.6137 Red. masses -- 1.3667 1.3705 1.3830 Frc consts -- 0.7378 0.7420 0.7503 IR Inten -- 0.9647 6.1390 3.1250 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 7 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.01 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.03 0.02 0.11 0.00 0.00 -0.01 0.00 0.00 0.00 10 1 0.17 -0.07 -0.58 -0.01 0.00 0.03 0.00 0.00 0.01 11 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.03 -0.01 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.17 0.03 0.58 0.01 0.00 -0.03 0.00 0.00 -0.01 14 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.06 0.05 -0.14 0.00 0.00 0.00 0.00 0.00 -0.01 17 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 -0.02 0.01 -0.01 0.01 0.00 -0.02 0.03 0.00 19 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 20 1 0.02 0.01 0.02 0.01 -0.02 0.01 0.01 -0.03 0.02 21 1 -0.03 -0.01 -0.01 -0.01 0.01 0.00 -0.02 0.02 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 23 1 -0.02 -0.02 -0.01 -0.01 0.01 0.00 -0.01 0.02 0.01 24 1 0.02 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 25 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 26 1 0.00 0.01 -0.01 0.00 -0.01 0.01 0.01 -0.02 0.01 27 1 -0.03 0.00 0.01 0.00 0.02 0.00 0.00 0.03 0.00 28 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 29 1 0.02 0.01 0.03 0.01 -0.01 0.01 0.00 -0.02 0.02 30 1 -0.03 0.00 -0.01 -0.01 0.01 0.00 -0.01 0.02 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 32 1 -0.04 0.00 0.00 -0.01 0.02 0.01 -0.01 0.02 0.01 33 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.02 34 1 0.00 0.00 -0.01 0.03 -0.01 -0.07 0.05 -0.03 -0.13 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 36 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.04 0.00 -0.09 37 1 0.00 0.00 0.00 -0.09 0.02 0.19 -0.25 0.05 0.52 38 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.02 39 6 0.00 0.00 0.00 -0.01 0.00 0.03 -0.04 0.01 0.09 40 1 0.00 0.00 0.01 0.08 -0.03 -0.16 0.21 -0.07 -0.46 41 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 -0.03 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 8 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 0.03 0.00 -0.07 0.08 -0.02 -0.18 45 1 0.04 -0.03 -0.15 0.00 0.00 0.01 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.02 0.01 -0.01 -0.01 0.00 0.00 48 6 0.00 0.00 0.00 -0.02 0.00 0.05 0.01 0.00 -0.02 49 6 0.00 0.00 0.00 0.02 0.00 -0.09 -0.01 0.00 0.04 50 6 0.00 0.00 0.00 0.02 -0.01 -0.09 -0.01 0.01 0.03 51 6 0.00 0.00 0.00 0.00 0.01 0.03 0.00 0.00 -0.01 52 1 -0.01 0.00 0.02 -0.16 0.05 0.47 0.06 -0.02 -0.19 53 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 54 1 -0.01 0.00 0.02 -0.14 0.08 0.50 0.05 -0.03 -0.20 55 6 0.00 0.00 0.00 -0.02 0.01 0.08 0.01 0.00 -0.03 56 1 0.00 0.00 -0.01 0.07 -0.01 -0.16 -0.02 0.01 0.06 57 1 0.00 0.00 0.00 0.02 -0.02 -0.07 -0.01 0.01 0.03 58 1 0.01 0.00 -0.02 0.15 -0.07 -0.44 -0.06 0.03 0.17 59 6 -0.01 0.01 0.00 -0.01 0.01 0.01 -0.02 0.02 0.03 60 6 -0.02 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 61 6 -0.01 0.01 0.00 -0.01 0.00 -0.01 -0.04 0.00 -0.02 62 1 0.01 -0.01 0.00 0.00 -0.01 -0.07 0.01 -0.02 -0.16 63 1 0.00 -0.01 -0.04 0.02 0.01 -0.03 0.05 0.01 -0.09 64 1 0.01 -0.01 0.03 0.03 0.01 0.05 0.07 0.03 0.13 65 6 0.01 0.00 0.00 0.02 0.00 0.00 0.05 0.01 -0.01 66 1 0.00 -0.01 -0.01 -0.03 -0.01 -0.01 -0.06 -0.04 -0.02 67 1 0.01 -0.01 -0.01 0.07 -0.04 -0.05 0.16 -0.09 -0.13 68 1 -0.01 0.00 0.00 -0.02 -0.02 0.01 -0.07 -0.04 0.02 69 6 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 -0.08 0.09 0.03 -0.01 0.00 0.00 -0.02 0.01 0.01 71 1 0.01 0.03 -0.07 0.00 0.00 0.00 0.01 -0.01 -0.02 72 1 0.12 -0.06 -0.14 -0.01 0.00 0.00 -0.01 0.00 -0.01 73 6 -0.02 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.04 -0.06 -0.04 0.00 0.00 -0.02 0.00 0.00 -0.01 75 1 0.04 -0.07 0.14 0.00 0.01 0.00 0.01 0.00 0.01 76 1 0.00 -0.01 -0.21 0.01 0.00 0.01 0.00 0.00 -0.01 77 6 0.00 -0.01 0.00 -0.01 0.00 0.02 -0.01 -0.01 0.04 78 1 0.01 0.00 0.01 -0.01 0.06 -0.04 -0.02 0.13 -0.08 79 1 0.00 0.01 0.00 0.03 -0.06 0.01 0.08 -0.13 0.02 80 1 0.01 -0.02 0.01 0.02 -0.03 -0.02 0.05 -0.07 -0.05 81 6 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 82 1 0.04 0.00 -0.06 0.00 0.00 0.01 -0.01 0.00 0.00 83 1 -0.09 -0.07 -0.05 0.01 0.01 0.01 0.01 0.01 0.00 84 1 0.10 0.04 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 85 1 0.00 0.00 0.00 -0.03 -0.05 -0.11 0.01 0.01 0.03 86 1 0.00 0.00 0.00 -0.03 -0.03 -0.07 0.01 0.01 0.03 87 1 0.00 0.00 0.01 -0.04 0.04 0.17 0.01 0.00 -0.05 109 110 111 A A A Frequencies -- 970.8257 974.4203 984.6789 Red. masses -- 1.2201 1.2369 2.3826 Frc consts -- 0.6776 0.6919 1.3611 IR Inten -- 0.5971 0.2475 14.6619 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.02 0.05 0.00 8 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 0.05 -0.01 9 6 0.01 0.01 0.01 -0.01 0.00 0.00 -0.03 -0.02 -0.01 10 1 0.02 0.00 -0.03 -0.01 0.00 0.00 -0.02 -0.04 0.00 11 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.01 12 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 13 1 -0.01 0.00 0.03 0.00 0.00 0.00 -0.02 0.00 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 15 6 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.06 0.01 16 1 0.02 0.02 0.00 -0.01 -0.01 -0.01 0.03 -0.03 -0.11 17 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.04 0.06 -0.02 18 1 0.00 -0.01 0.00 0.00 0.01 0.00 -0.10 0.09 -0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.16 0.04 0.08 20 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.20 0.08 0.14 21 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.14 0.22 0.10 22 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.03 -0.07 23 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.06 -0.10 -0.06 24 1 0.02 0.00 0.00 0.00 0.00 0.00 -0.45 -0.07 0.02 25 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.10 -0.04 26 1 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.30 0.34 0.05 27 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.10 0.02 -0.04 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.09 -0.14 0.05 29 1 0.00 0.00 0.01 -0.01 -0.01 0.00 0.09 -0.22 0.10 30 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.05 -0.29 0.03 31 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.06 -0.01 -0.03 32 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.15 0.01 -0.03 33 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.03 0.04 0.02 34 1 0.00 -0.01 -0.01 0.00 -0.02 0.00 0.06 0.01 -0.03 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.01 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.02 38 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.01 39 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 -0.01 40 1 0.01 -0.01 -0.02 0.01 -0.01 -0.01 0.00 0.03 0.02 41 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.02 -0.04 0.00 42 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.01 0.00 -0.01 0.00 0.01 -0.01 0.00 -0.05 0.00 45 1 0.00 -0.01 -0.03 0.01 0.01 0.00 0.04 0.05 -0.01 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 6 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 -0.01 0.00 0.00 0.00 53 6 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 -0.01 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 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 0.01 59 6 0.00 0.01 -0.01 -0.01 0.02 -0.03 0.01 0.01 0.01 60 6 -0.02 0.00 -0.01 0.01 0.00 0.01 0.00 -0.02 0.00 61 6 0.02 -0.01 0.00 0.06 -0.03 0.02 0.01 0.01 -0.01 62 1 -0.03 0.03 0.04 -0.07 0.07 0.13 0.01 0.00 0.08 63 1 -0.02 0.03 0.13 -0.05 0.06 0.32 -0.03 -0.02 -0.04 64 1 -0.05 0.00 -0.12 -0.14 0.03 -0.30 -0.02 -0.03 -0.04 65 6 -0.01 0.01 -0.03 -0.05 0.03 -0.06 0.00 0.01 0.00 66 1 -0.10 0.03 0.12 -0.23 0.09 0.30 -0.05 0.00 0.02 67 1 0.01 -0.04 0.07 0.00 -0.07 0.19 0.06 -0.04 -0.03 68 1 0.15 -0.08 -0.06 0.39 -0.19 -0.13 -0.02 -0.02 0.01 69 6 -0.05 -0.01 -0.06 0.02 0.00 0.02 -0.01 -0.01 0.00 70 1 0.36 -0.11 -0.16 -0.16 0.05 0.07 0.02 0.03 0.00 71 1 -0.19 0.14 0.29 0.08 -0.06 -0.13 -0.06 0.06 0.04 72 1 0.12 0.04 0.12 -0.03 -0.03 -0.07 0.08 -0.01 -0.03 73 6 0.06 0.00 0.00 -0.03 0.00 0.00 0.00 -0.02 -0.01 74 1 -0.05 0.00 0.30 0.02 0.00 -0.14 -0.02 0.04 -0.05 75 1 -0.13 0.01 -0.28 0.07 0.01 0.13 0.00 0.04 -0.05 76 1 -0.13 -0.01 0.07 0.05 0.00 -0.03 0.02 0.01 0.11 77 6 -0.01 0.00 0.03 -0.02 -0.01 0.05 0.00 0.00 0.01 78 1 -0.02 0.12 -0.08 -0.04 0.23 -0.16 0.00 0.02 -0.02 79 1 0.07 -0.13 0.01 0.14 -0.24 0.02 0.02 -0.04 0.01 80 1 0.04 -0.05 -0.04 0.08 -0.11 -0.07 0.00 0.00 -0.01 81 6 -0.01 0.03 0.07 0.00 -0.01 -0.03 0.01 0.00 0.01 82 1 0.11 0.00 -0.12 -0.04 0.00 0.05 0.01 0.00 -0.01 83 1 -0.26 -0.18 -0.16 0.09 0.06 0.06 -0.01 -0.01 0.00 84 1 0.33 0.12 -0.02 -0.13 -0.05 0.01 0.03 0.01 0.00 85 1 0.00 0.01 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 86 1 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.02 87 1 0.01 -0.01 -0.01 0.02 -0.02 -0.01 0.00 0.00 0.01 112 113 114 A A A Frequencies -- 994.7553 1003.2693 1004.0765 Red. masses -- 1.3527 2.5938 1.4752 Frc consts -- 0.7886 1.5382 0.8762 IR Inten -- 8.7002 5.5070 5.8400 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.01 0.01 4 8 0.01 0.00 -0.01 -0.01 -0.02 -0.01 0.00 0.00 0.00 5 7 0.00 0.00 0.00 -0.01 0.04 -0.02 -0.02 0.00 0.02 6 7 0.00 0.00 0.00 0.02 0.00 0.01 0.01 0.00 0.00 7 6 -0.01 -0.01 0.00 0.05 0.13 0.01 0.02 0.03 -0.02 8 6 0.00 -0.01 0.00 0.03 0.14 -0.02 0.01 0.04 -0.02 9 6 0.01 0.01 0.00 -0.07 -0.06 -0.05 -0.05 0.00 0.08 10 1 0.01 0.01 -0.01 -0.10 -0.09 0.18 0.13 -0.07 -0.51 11 6 0.00 0.00 0.00 0.04 -0.01 0.06 0.05 -0.01 -0.09 12 6 0.00 0.00 0.00 0.02 0.02 -0.03 -0.01 0.00 0.04 13 1 0.01 0.00 -0.01 -0.09 0.02 0.20 0.08 -0.02 -0.28 14 6 0.00 0.00 0.00 -0.02 0.01 0.00 -0.02 0.00 0.03 15 6 0.01 0.01 -0.01 -0.06 -0.14 0.02 0.00 -0.02 -0.09 16 1 0.01 0.01 0.04 -0.14 -0.12 -0.32 -0.13 -0.13 0.38 17 6 0.00 0.00 0.00 0.02 0.04 0.02 0.01 0.02 0.00 18 1 0.00 0.00 0.00 0.02 0.03 0.02 0.05 0.06 0.00 19 6 0.00 0.00 0.00 0.00 -0.03 0.00 0.01 -0.01 0.00 20 1 0.00 0.01 0.00 -0.03 -0.12 0.00 0.00 -0.03 0.00 21 1 0.01 0.01 0.00 -0.03 -0.09 -0.01 0.02 0.02 0.01 22 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.01 23 1 0.00 0.00 0.00 -0.01 -0.02 0.00 0.02 0.02 0.01 24 1 -0.01 0.00 0.00 0.05 0.01 0.01 -0.04 -0.02 -0.02 25 6 0.00 0.00 0.00 0.01 -0.02 0.01 0.01 0.00 -0.01 26 1 -0.01 0.01 0.00 0.05 -0.07 -0.01 0.00 -0.01 0.01 27 1 0.00 0.00 0.00 -0.01 -0.04 0.01 0.03 0.00 -0.01 28 6 0.00 0.00 0.00 -0.03 0.03 -0.01 -0.01 0.00 0.01 29 1 0.00 -0.01 0.00 -0.04 0.02 -0.04 -0.04 -0.03 -0.04 30 1 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.03 -0.01 0.00 31 6 0.00 0.00 0.00 0.02 0.04 0.00 0.01 0.01 0.00 32 1 0.00 0.00 0.00 0.01 0.04 0.00 0.05 0.01 0.00 33 6 0.00 0.00 0.00 -0.02 -0.09 0.00 -0.01 -0.03 0.00 34 1 0.01 0.00 -0.01 0.01 -0.14 0.01 0.00 -0.05 0.03 35 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.02 0.03 -0.01 -0.02 0.01 0.00 -0.01 38 6 0.00 0.00 0.01 -0.03 0.02 -0.03 -0.01 0.01 -0.01 39 6 0.00 0.00 0.00 0.01 -0.05 0.02 0.00 -0.02 0.01 40 1 -0.01 0.00 0.03 0.01 -0.06 -0.03 0.02 -0.02 -0.03 41 6 0.00 -0.01 0.00 0.05 0.08 0.01 0.02 0.02 0.00 42 6 -0.01 0.00 -0.01 0.03 0.09 0.01 0.01 0.03 0.00 43 8 0.01 0.02 -0.02 0.00 0.01 -0.01 0.00 0.00 0.00 44 1 0.02 -0.01 -0.04 -0.03 0.13 0.04 -0.02 0.04 0.03 45 1 -0.02 -0.01 0.01 0.20 0.13 -0.24 -0.13 0.10 0.56 46 6 0.06 0.01 -0.09 0.01 0.00 -0.01 0.00 0.00 0.00 47 6 -0.08 -0.03 0.05 -0.01 0.00 0.01 0.00 0.00 0.00 48 6 0.02 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.02 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 51 6 -0.02 -0.04 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 52 1 -0.03 0.00 0.16 -0.01 0.00 0.03 0.00 0.00 0.00 53 6 -0.01 0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 54 1 -0.01 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 0.00 55 6 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 56 1 -0.02 -0.04 -0.10 0.00 -0.01 -0.04 0.00 0.00 0.00 57 1 -0.05 0.04 0.11 -0.01 0.01 0.04 0.00 0.00 0.00 58 1 0.02 0.02 -0.10 0.00 0.01 -0.01 0.00 0.00 0.00 59 6 0.00 0.00 0.01 -0.02 -0.02 -0.01 -0.01 0.00 0.00 60 6 0.00 0.00 0.00 0.02 -0.04 0.01 0.00 -0.01 0.00 61 6 0.01 0.00 0.00 -0.02 -0.03 0.02 -0.01 -0.01 0.01 62 1 -0.01 0.01 0.01 -0.02 0.00 -0.18 -0.01 0.00 -0.05 63 1 -0.02 -0.01 -0.01 0.08 0.05 0.08 0.02 0.02 0.02 64 1 -0.01 -0.02 -0.02 0.06 0.06 0.11 0.02 0.02 0.03 65 6 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.01 0.00 66 1 0.01 0.00 -0.01 0.10 0.00 -0.04 0.03 0.00 -0.01 67 1 0.00 0.00 -0.01 -0.10 0.07 0.05 -0.03 0.02 0.02 68 1 -0.01 0.00 0.00 0.04 0.04 -0.02 0.01 0.01 -0.01 69 6 0.00 0.00 0.00 -0.03 -0.03 0.02 -0.01 -0.02 0.01 70 1 -0.01 0.00 0.00 -0.01 0.10 0.03 -0.01 0.05 0.01 71 1 0.01 -0.01 -0.01 -0.12 0.13 0.07 -0.06 0.07 0.03 72 1 -0.01 0.00 0.00 0.19 -0.04 -0.11 0.10 -0.02 -0.06 73 6 0.00 0.01 0.00 0.00 -0.06 -0.02 0.00 -0.01 0.00 74 1 0.01 -0.01 0.01 -0.07 0.12 -0.14 -0.01 0.01 -0.01 75 1 0.00 -0.01 0.02 -0.02 0.11 -0.17 0.00 0.01 -0.02 76 1 0.00 0.00 -0.03 0.06 0.03 0.32 0.01 0.00 0.03 77 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 78 1 0.00 0.02 -0.01 0.01 -0.05 0.03 0.00 -0.01 0.01 79 1 0.01 0.00 0.00 -0.03 0.06 -0.01 -0.01 0.02 0.00 80 1 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 0.01 81 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.01 82 1 -0.01 0.00 0.00 0.02 0.01 0.00 0.01 0.00 -0.03 83 1 0.01 0.01 0.00 -0.02 -0.03 0.00 -0.01 -0.01 0.00 84 1 -0.01 0.00 0.00 0.03 -0.01 0.00 0.02 0.01 0.00 85 1 0.10 0.17 0.38 0.03 0.01 0.05 0.00 -0.01 -0.01 86 1 0.00 0.20 0.63 0.01 0.03 0.10 0.00 0.00 0.00 87 1 0.07 -0.04 -0.52 0.01 -0.01 -0.09 0.00 0.00 0.00 115 116 117 A A A Frequencies -- 1004.9246 1006.1851 1011.8819 Red. masses -- 2.9143 1.3664 1.3996 Frc consts -- 1.7340 0.8150 0.8443 IR Inten -- 1.5789 0.6030 1.9282 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 -0.05 -0.04 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 7 6 0.03 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.02 0.09 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.06 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.08 -0.07 -0.01 0.00 0.02 0.00 0.00 0.01 11 6 0.04 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.03 0.02 0.03 0.00 0.00 0.02 0.00 0.00 0.02 14 6 -0.02 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.02 -0.09 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 16 1 -0.15 -0.13 -0.03 0.01 0.00 0.00 -0.01 -0.01 0.03 17 6 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.07 0.01 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 19 6 -0.07 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.12 -0.12 -0.09 0.00 0.02 -0.01 0.00 0.00 0.00 21 1 -0.02 -0.12 -0.03 0.01 -0.02 0.00 0.00 0.00 0.00 22 6 0.04 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 23 1 0.04 0.04 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 24 1 0.16 0.02 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 25 6 0.03 -0.03 0.02 0.00 0.00 0.01 0.00 0.00 0.00 26 1 0.10 -0.10 -0.02 -0.01 0.02 -0.01 0.00 0.01 0.00 27 1 0.01 -0.05 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 28 6 -0.01 0.07 0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.01 0.21 -0.03 0.01 0.01 0.00 0.00 -0.01 0.00 30 1 0.09 0.14 0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 31 6 -0.01 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 32 1 0.04 -0.07 0.00 0.01 -0.03 -0.01 0.01 -0.01 0.00 33 6 0.06 0.15 -0.01 0.02 0.01 -0.04 0.00 -0.01 -0.01 34 1 -0.05 0.30 0.02 -0.09 0.05 0.22 -0.01 -0.01 0.04 35 6 -0.02 0.02 0.00 -0.01 0.00 0.02 0.00 0.00 0.00 36 6 0.00 -0.03 -0.01 -0.02 0.01 0.05 0.00 0.00 0.00 37 1 -0.06 0.02 0.05 0.14 -0.02 -0.30 -0.01 0.00 0.02 38 6 0.05 -0.03 0.05 0.05 -0.02 -0.10 0.00 0.00 0.00 39 6 -0.02 0.09 -0.04 -0.04 0.02 0.09 0.00 0.00 0.00 40 1 -0.01 0.11 0.04 0.25 -0.07 -0.55 0.00 0.00 0.01 41 6 -0.08 -0.14 -0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 42 6 -0.05 -0.15 -0.01 0.01 -0.02 -0.02 0.00 0.01 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 44 1 0.05 -0.21 -0.06 -0.27 0.04 0.57 0.01 0.00 -0.01 45 1 0.06 0.09 0.04 0.01 -0.01 -0.03 0.01 0.00 -0.02 46 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.02 47 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 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 -0.03 0.02 0.07 50 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 -0.04 -0.09 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 -0.09 52 1 0.00 -0.01 0.00 0.00 0.00 0.01 0.12 0.00 -0.37 53 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.09 54 1 -0.01 0.01 0.02 0.00 0.00 0.01 -0.13 0.05 0.47 55 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 56 1 -0.01 0.00 0.02 0.00 0.00 0.00 -0.15 0.04 0.50 57 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.16 -0.04 -0.49 58 1 0.00 0.00 -0.02 0.00 0.00 -0.01 0.02 0.01 -0.02 59 6 0.04 0.02 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 60 6 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.04 0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.03 0.00 0.29 0.00 0.00 -0.03 0.00 0.00 -0.01 63 1 -0.13 -0.09 -0.14 0.01 0.01 0.01 0.00 0.00 0.00 64 1 -0.09 -0.12 -0.16 0.01 0.01 0.01 0.00 0.00 0.00 65 6 0.01 0.04 0.02 0.00 0.02 0.01 0.00 0.00 0.00 66 1 -0.15 -0.02 0.03 -0.06 0.00 0.02 0.01 0.00 0.00 67 1 0.18 -0.11 -0.12 0.06 -0.04 -0.04 -0.01 0.00 0.00 68 1 -0.12 -0.04 0.05 -0.04 -0.02 0.01 0.00 0.00 0.00 69 6 -0.01 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 70 1 -0.03 0.08 0.03 0.00 0.00 0.00 0.00 0.00 0.00 71 1 -0.07 0.09 0.03 0.01 -0.01 0.00 0.00 0.00 0.00 72 1 0.13 -0.03 -0.09 -0.01 0.00 0.00 0.00 0.00 0.00 73 6 0.00 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 74 1 -0.04 0.06 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.07 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 76 1 0.03 0.01 0.17 0.00 0.00 0.00 0.00 0.00 0.00 77 6 -0.01 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 78 1 -0.01 0.07 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 79 1 0.04 -0.06 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 80 1 0.01 0.00 -0.03 0.01 -0.01 -0.03 0.00 0.00 0.00 81 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.01 0.01 0.00 0.01 0.02 0.01 0.02 0.05 86 1 0.00 0.00 0.01 0.00 0.01 0.04 -0.02 0.04 0.12 87 1 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 -0.01 -0.07 118 119 120 A A A Frequencies -- 1013.8167 1019.7555 1023.3675 Red. masses -- 1.4772 5.2009 1.5288 Frc consts -- 0.8946 3.1865 0.9433 IR Inten -- 13.4794 6.2611 4.1834 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 -0.02 -0.02 0.04 0.00 0.00 0.00 0.00 -0.01 0.00 6 7 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.02 0.05 7 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.01 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.06 0.03 0.20 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.03 -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.08 0.01 0.37 0.00 0.00 0.01 0.00 0.00 -0.01 14 6 -0.03 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.03 0.03 -0.15 0.00 0.00 -0.01 0.00 0.00 0.01 16 1 -0.15 -0.16 0.74 -0.01 -0.01 0.05 0.02 0.01 -0.03 17 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 18 1 0.08 0.08 0.01 -0.02 0.03 0.00 0.06 -0.08 -0.01 19 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.02 0.02 20 1 0.00 0.00 0.00 0.00 -0.03 0.01 0.01 0.08 -0.02 21 1 0.03 0.07 0.01 -0.01 0.02 0.00 0.03 -0.06 0.01 22 6 -0.01 -0.01 0.01 0.00 0.00 0.01 0.00 -0.01 -0.03 23 1 0.02 0.04 0.01 0.00 0.02 0.01 -0.01 -0.06 -0.03 24 1 -0.07 -0.04 -0.05 -0.01 -0.01 -0.01 0.02 0.01 0.03 25 6 0.01 0.01 -0.02 0.00 0.00 -0.01 -0.01 0.01 0.02 26 1 -0.01 0.00 0.02 0.01 -0.03 0.01 -0.03 0.08 -0.03 27 1 0.04 0.02 -0.01 0.01 0.02 0.00 -0.04 -0.05 0.01 28 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 29 1 -0.05 -0.05 -0.05 0.00 0.00 0.00 0.00 -0.03 0.00 30 1 0.05 -0.01 0.01 0.01 0.01 0.00 -0.03 -0.04 -0.01 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 32 1 0.07 0.00 0.00 0.00 0.02 0.01 0.03 -0.09 -0.02 33 6 0.00 0.00 -0.01 -0.02 0.00 0.05 0.06 -0.02 -0.16 34 1 -0.01 0.00 0.04 0.09 -0.02 -0.25 -0.30 0.05 0.83 35 6 0.00 0.00 0.00 0.01 0.00 -0.02 -0.03 0.01 0.05 36 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 0.00 -0.04 37 1 -0.01 0.00 0.02 0.03 -0.01 -0.08 -0.10 0.02 0.25 38 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.03 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 40 1 -0.01 0.00 0.01 0.01 0.00 -0.03 -0.04 0.00 0.07 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 43 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 44 1 0.01 0.00 -0.02 -0.03 0.01 0.06 0.08 -0.01 -0.16 45 1 0.11 -0.02 -0.33 0.00 0.00 -0.01 0.00 0.00 0.01 46 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 47 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.22 -0.27 0.12 0.02 -0.02 0.00 50 6 0.00 0.00 0.00 0.08 0.35 -0.05 0.01 0.03 0.00 51 6 0.00 0.00 0.00 0.02 0.06 -0.03 0.00 0.01 0.00 52 1 -0.01 0.00 0.02 0.16 -0.39 0.01 0.00 -0.03 0.04 53 6 0.00 0.00 0.00 0.03 -0.05 0.04 0.00 -0.01 0.00 54 1 0.01 -0.01 -0.02 -0.05 0.41 0.03 0.00 0.04 -0.01 55 6 0.00 0.00 0.00 -0.30 -0.09 -0.07 -0.03 -0.01 0.00 56 1 0.01 0.00 -0.02 -0.09 0.08 0.12 0.00 0.01 -0.01 57 1 -0.01 0.00 0.02 0.01 -0.10 -0.08 -0.01 -0.01 0.02 58 1 0.00 0.00 0.01 -0.29 -0.10 -0.14 -0.02 -0.01 -0.03 59 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 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 -0.01 0.00 0.00 -0.02 63 1 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.01 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 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 0.01 0.00 0.00 0.01 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 76 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 77 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 79 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 80 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 81 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 -0.01 0.00 -0.01 0.04 -0.03 -0.02 0.00 -0.01 -0.02 86 1 0.00 -0.01 -0.02 0.06 -0.02 0.01 0.00 0.00 -0.01 87 1 0.00 0.00 0.02 -0.06 0.07 0.04 0.00 0.00 0.01 121 122 123 A A A Frequencies -- 1034.6907 1050.1537 1051.0127 Red. masses -- 1.3239 1.4729 1.4648 Frc consts -- 0.8351 0.9570 0.9533 IR Inten -- 0.0367 0.2110 0.3658 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 6 7 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.02 -0.04 0.00 0.01 0.01 0.00 8 6 0.00 0.00 0.00 0.01 -0.04 0.01 0.00 0.01 -0.01 9 6 0.00 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.01 -0.01 11 6 0.00 0.00 0.00 -0.03 0.02 -0.02 0.01 0.00 0.00 12 6 0.00 0.00 0.00 0.01 0.03 0.01 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.09 0.04 0.00 -0.02 -0.01 0.00 14 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.02 0.03 0.01 0.00 -0.01 0.00 16 1 0.00 0.00 0.00 0.04 0.04 0.03 -0.01 -0.01 0.00 17 6 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.01 -0.04 -0.01 -0.01 0.01 0.00 19 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.01 0.05 0.00 -0.01 -0.02 -0.01 21 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 24 1 0.01 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 0.01 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.01 -0.01 0.00 28 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.04 0.01 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 31 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 32 1 0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 -0.02 0.00 33 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.03 0.00 34 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.05 -0.01 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.02 0.00 37 1 0.00 0.00 0.00 0.00 0.02 -0.01 -0.03 0.08 -0.03 38 6 0.00 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.02 39 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 0.00 40 1 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.03 0.01 41 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.02 -0.01 42 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 0.00 43 8 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 0.01 0.00 0.00 0.04 0.01 0.02 45 1 0.00 0.00 0.00 -0.04 0.03 0.00 0.00 -0.01 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.01 0.00 -0.03 0.00 0.00 0.00 0.00 -0.01 0.00 51 6 -0.03 0.01 0.08 0.00 0.00 0.00 0.00 -0.01 0.00 52 1 -0.06 0.01 0.18 0.00 0.00 0.00 0.01 0.01 0.01 53 6 -0.03 0.01 0.08 0.00 0.00 0.00 0.00 0.01 0.00 54 1 -0.06 0.03 0.19 0.00 0.00 0.00 0.01 -0.01 0.00 55 6 0.03 -0.02 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 56 1 0.15 -0.06 -0.48 0.00 0.00 0.00 0.01 -0.02 0.00 57 1 0.15 -0.06 -0.46 0.00 0.00 0.00 0.01 0.02 0.00 58 1 -0.19 0.08 0.60 0.00 0.00 0.00 -0.01 0.01 0.00 59 6 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.04 0.05 -0.03 60 6 0.00 0.00 0.00 0.06 0.02 0.02 -0.01 0.00 0.00 61 6 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.06 0.01 0.03 62 1 0.00 0.00 0.00 0.00 -0.01 -0.07 0.03 -0.04 -0.17 63 1 0.00 0.00 0.00 0.04 0.02 0.00 0.08 0.01 -0.13 64 1 0.00 0.00 0.00 0.04 0.03 0.08 0.13 0.05 0.31 65 6 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 -0.01 -0.07 66 1 0.00 0.00 0.00 -0.04 0.01 0.04 0.01 0.06 0.12 67 1 0.00 0.00 0.00 0.01 -0.01 0.01 -0.11 0.04 0.16 68 1 0.00 0.00 0.00 0.05 -0.03 -0.02 0.31 -0.07 -0.13 69 6 0.00 0.00 0.00 0.02 -0.02 0.06 0.00 0.01 -0.02 70 1 0.00 0.00 0.00 -0.25 0.17 0.14 0.05 -0.05 -0.03 71 1 0.00 0.00 0.00 0.02 0.03 -0.13 0.01 -0.02 0.02 72 1 0.00 0.00 0.00 0.09 -0.06 -0.16 -0.04 0.02 0.05 73 6 0.00 0.00 0.00 0.05 -0.04 -0.03 -0.01 0.00 0.00 74 1 0.00 0.00 0.00 -0.06 0.08 0.10 0.00 0.00 -0.05 75 1 0.00 0.00 0.00 -0.08 0.08 -0.30 0.02 -0.01 0.06 76 1 0.00 0.00 0.00 -0.04 0.01 0.19 0.02 0.00 -0.01 77 6 0.00 0.00 0.00 0.03 0.00 0.00 0.12 0.01 0.05 78 1 0.00 0.00 0.00 -0.01 -0.09 0.02 -0.08 -0.36 0.01 79 1 0.00 0.00 0.00 -0.03 -0.05 0.02 -0.11 -0.37 0.10 80 1 0.00 0.00 0.00 -0.04 0.08 -0.03 -0.20 0.42 -0.19 81 6 0.00 0.00 0.00 -0.08 0.08 -0.04 0.02 -0.02 0.01 82 1 0.00 0.00 0.00 0.46 0.20 0.12 -0.09 -0.04 -0.03 83 1 0.00 0.00 0.00 -0.19 -0.33 0.04 0.03 0.06 -0.02 84 1 0.00 0.00 0.00 -0.17 -0.34 -0.04 0.05 0.07 0.01 85 1 0.02 0.00 0.02 0.00 0.00 0.00 0.03 -0.01 0.00 86 1 0.01 0.01 0.02 0.00 0.00 0.01 0.03 0.00 0.02 87 1 -0.01 0.02 -0.02 -0.01 0.01 0.00 -0.03 0.05 0.00 124 125 126 A A A Frequencies -- 1057.5099 1060.2000 1066.7268 Red. masses -- 2.1449 1.3901 1.3852 Frc consts -- 1.4133 0.9206 0.9287 IR Inten -- 4.4070 0.1953 0.6105 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 8 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.01 -0.01 -0.03 9 6 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.01 10 1 0.00 0.00 0.00 -0.02 0.00 0.08 0.02 -0.01 -0.07 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 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 0.00 0.00 0.01 0.00 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 27 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 29 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 -0.01 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 32 1 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 33 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 34 1 0.00 0.00 0.00 -0.01 -0.01 0.02 0.00 -0.01 0.01 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 38 6 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 -0.01 0.00 0.02 -0.01 0.00 0.01 40 1 0.00 0.00 0.00 0.03 -0.02 -0.08 0.03 -0.01 -0.07 41 6 0.00 0.00 0.00 0.02 0.00 -0.03 0.02 0.00 -0.03 42 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 43 8 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 0.02 0.02 -0.01 0.01 0.01 45 1 0.00 0.00 0.00 0.01 0.02 -0.01 -0.01 0.00 0.01 46 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.02 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 48 6 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 49 6 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 -0.06 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 51 6 -0.02 0.19 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 52 1 -0.24 -0.27 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.06 -0.16 0.05 0.00 0.00 0.00 0.00 0.00 0.00 54 1 -0.34 0.11 -0.08 0.00 0.00 0.00 -0.01 0.00 0.00 55 6 0.14 0.04 0.04 0.00 0.00 0.00 0.00 0.00 0.00 56 1 -0.36 0.28 -0.13 0.00 0.00 0.00 -0.01 0.00 0.00 57 1 -0.18 -0.46 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.15 0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.00 59 6 0.00 0.00 0.00 -0.02 0.00 0.04 -0.01 -0.01 0.04 60 6 0.00 0.00 0.00 0.01 -0.01 -0.04 0.00 0.01 0.04 61 6 0.00 0.00 0.00 0.02 0.06 -0.03 0.02 0.06 -0.03 62 1 0.00 0.00 -0.02 0.05 -0.01 0.25 0.05 -0.01 0.26 63 1 0.00 0.00 -0.02 -0.12 -0.10 -0.22 -0.13 -0.10 -0.21 64 1 0.01 0.00 0.03 -0.06 -0.13 -0.06 -0.07 -0.11 -0.10 65 6 0.00 0.00 -0.01 0.00 -0.08 -0.01 0.00 -0.08 -0.01 66 1 0.01 0.00 0.01 0.31 0.00 -0.12 0.30 0.00 -0.12 67 1 -0.01 0.00 0.01 -0.26 0.18 0.14 -0.25 0.17 0.12 68 1 0.03 0.00 -0.01 0.11 0.11 -0.05 0.08 0.12 -0.03 69 6 0.00 0.00 0.00 -0.04 -0.06 0.03 0.05 0.06 -0.02 70 1 0.00 0.00 0.00 -0.02 0.15 0.04 -0.02 -0.15 -0.02 71 1 0.00 0.00 0.00 -0.19 0.21 0.10 0.20 -0.21 -0.12 72 1 0.00 0.00 0.00 0.26 -0.07 -0.16 -0.27 0.06 0.15 73 6 0.00 0.00 0.00 0.03 0.06 0.02 -0.03 -0.07 -0.03 74 1 0.00 0.00 0.00 0.06 -0.11 0.26 -0.06 0.13 -0.27 75 1 0.00 0.00 0.00 -0.04 -0.13 0.05 0.00 0.11 -0.10 76 1 0.00 0.00 0.00 -0.09 -0.02 -0.26 0.10 0.03 0.30 77 6 0.01 0.00 0.00 -0.01 0.02 0.04 -0.02 0.02 0.03 78 1 -0.01 -0.03 0.00 -0.05 0.12 -0.10 -0.04 0.14 -0.09 79 1 -0.01 -0.03 0.01 0.05 -0.18 0.03 0.06 -0.13 0.02 80 1 -0.02 0.04 -0.02 0.00 0.03 -0.08 0.01 0.00 -0.06 81 6 0.00 0.00 0.00 0.01 0.00 -0.05 -0.02 0.01 0.04 82 1 0.00 0.00 0.00 0.01 0.02 0.07 0.05 0.00 -0.05 83 1 0.00 0.00 0.00 0.13 0.07 0.08 -0.15 -0.11 -0.07 84 1 0.00 0.00 0.00 -0.17 -0.09 0.00 0.14 0.04 0.00 85 1 -0.11 0.06 0.03 0.01 -0.01 -0.01 0.01 -0.01 0.00 86 1 -0.11 0.05 0.08 0.02 -0.01 -0.02 0.02 -0.01 -0.01 87 1 0.17 -0.22 -0.10 -0.01 0.02 0.01 -0.01 0.02 0.01 127 128 129 A A A Frequencies -- 1075.6282 1084.2543 1085.7276 Red. masses -- 2.2610 3.5159 1.3438 Frc consts -- 1.5412 2.4353 0.9333 IR Inten -- 15.2555 51.3269 15.1000 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.02 -0.01 -0.06 -0.16 -0.09 -0.01 -0.02 -0.01 6 7 0.03 0.10 -0.02 -0.06 -0.15 0.01 -0.01 -0.02 0.00 7 6 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 8 6 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.04 -0.01 0.00 0.01 0.00 10 1 0.00 0.00 0.00 -0.07 0.14 -0.03 -0.01 0.02 0.00 11 6 0.02 -0.01 0.01 0.04 -0.01 0.02 0.01 0.00 0.00 12 6 0.00 0.00 0.00 0.01 -0.05 0.01 0.00 -0.01 0.00 13 1 -0.01 -0.01 -0.01 -0.03 -0.07 -0.04 0.00 -0.01 -0.01 14 6 -0.01 -0.01 0.00 -0.04 0.01 -0.03 -0.01 0.00 0.00 15 6 -0.02 -0.02 0.01 -0.09 0.06 0.02 -0.01 0.01 0.00 16 1 -0.02 0.00 -0.09 0.11 0.14 -0.10 0.02 0.02 -0.01 17 6 0.04 -0.04 0.04 0.22 0.07 0.10 0.03 0.01 0.02 18 1 0.17 -0.24 0.02 0.36 0.05 0.09 0.06 0.00 0.01 19 6 -0.05 0.11 0.01 0.01 0.09 -0.01 0.00 0.02 0.00 20 1 0.04 0.44 -0.04 0.00 0.01 0.03 0.00 0.01 0.01 21 1 0.01 -0.05 -0.02 0.05 0.11 0.00 0.01 0.01 0.00 22 6 0.00 -0.09 -0.03 -0.08 -0.07 0.02 -0.01 -0.01 0.00 23 1 -0.27 0.01 -0.04 -0.28 0.05 0.01 -0.05 0.01 0.00 24 1 0.02 -0.11 -0.13 -0.01 -0.10 -0.13 0.00 -0.02 -0.02 25 6 0.04 0.11 0.02 0.06 -0.03 -0.04 0.01 0.00 -0.01 26 1 0.11 0.14 -0.13 0.05 -0.03 0.00 0.01 -0.01 0.00 27 1 -0.29 0.19 0.00 0.01 0.04 -0.03 0.00 0.01 0.00 28 6 -0.10 -0.07 -0.02 -0.05 0.02 0.01 -0.01 0.00 0.00 29 1 -0.19 -0.27 -0.10 -0.20 -0.27 -0.14 -0.03 -0.05 -0.02 30 1 0.02 -0.04 -0.02 0.07 0.13 0.02 0.01 0.02 0.00 31 6 0.10 -0.12 0.07 -0.03 0.16 -0.01 0.00 0.02 0.00 32 1 0.36 -0.14 0.07 0.04 0.28 0.02 0.01 0.04 0.00 33 6 -0.07 0.02 -0.01 0.07 0.01 0.03 0.01 0.00 0.00 34 1 0.02 -0.05 -0.13 0.01 0.12 -0.01 0.00 0.02 0.01 35 6 -0.02 0.02 -0.02 0.02 0.00 0.01 0.00 0.00 0.00 36 6 0.02 0.02 0.01 -0.03 -0.02 -0.01 0.00 -0.01 0.00 37 1 0.02 0.03 -0.01 -0.02 -0.03 -0.01 0.00 -0.01 0.00 38 6 0.03 -0.02 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 39 6 -0.01 -0.01 0.00 0.01 0.02 0.00 0.00 0.01 0.00 40 1 -0.05 -0.02 -0.01 0.06 0.03 0.02 0.01 0.01 0.01 41 6 -0.01 -0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 -0.02 -0.02 -0.01 0.00 0.00 0.00 43 8 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 44 1 0.01 -0.07 0.02 0.01 0.07 0.00 0.00 0.01 0.00 45 1 0.02 0.01 0.01 0.07 0.06 0.02 0.01 0.01 0.00 46 6 0.00 0.00 0.00 -0.02 -0.02 0.00 0.03 0.05 0.01 47 6 0.00 0.00 0.00 0.02 0.02 0.01 -0.06 -0.04 -0.03 48 6 0.00 0.00 0.00 -0.02 -0.02 -0.01 0.05 0.06 0.01 49 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.02 -0.04 0.01 50 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.03 -0.04 0.00 51 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.03 -0.02 -0.01 52 1 -0.01 0.00 0.02 0.00 0.02 -0.02 0.01 -0.07 -0.02 53 6 0.00 0.00 0.00 0.00 0.02 0.00 0.01 -0.03 0.00 54 1 0.01 0.00 0.00 0.08 0.00 0.02 -0.20 0.00 -0.05 55 6 0.00 0.00 0.00 -0.02 -0.02 0.00 0.03 0.04 0.01 56 1 0.01 0.00 0.00 0.10 -0.01 0.05 -0.24 0.03 -0.06 57 1 0.00 0.00 0.00 0.01 0.04 0.00 -0.01 -0.06 0.01 58 1 0.00 -0.01 0.00 0.00 -0.07 0.01 0.01 0.17 -0.04 59 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 63 1 0.00 0.00 0.01 0.00 -0.01 -0.04 0.01 0.01 0.03 64 1 0.00 0.00 -0.01 0.01 -0.01 0.04 -0.01 0.02 -0.02 65 6 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 66 1 -0.03 0.00 0.00 -0.02 0.01 0.02 -0.03 0.00 0.01 67 1 0.03 -0.02 -0.02 0.01 -0.01 0.00 0.02 -0.01 0.00 68 1 -0.02 -0.01 0.01 0.02 -0.02 -0.01 -0.01 -0.01 0.00 69 6 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 70 1 0.02 0.01 0.00 -0.04 0.02 0.02 0.00 0.01 0.00 71 1 -0.03 0.03 0.02 0.01 0.00 -0.02 0.00 0.00 0.00 72 1 0.03 -0.01 -0.01 0.01 -0.01 -0.03 0.01 0.00 -0.01 73 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 -0.01 -0.01 0.01 0.03 0.00 0.00 0.01 75 1 0.01 0.00 0.01 -0.01 0.01 -0.04 0.00 0.00 0.00 76 1 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 0.00 77 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 78 1 0.00 -0.01 0.00 -0.01 -0.05 0.00 0.00 0.01 0.00 79 1 0.00 0.00 0.00 -0.02 -0.04 0.01 0.00 0.01 0.00 80 1 0.00 0.01 0.00 -0.03 0.06 -0.03 0.00 -0.01 0.00 81 6 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 82 1 -0.05 -0.02 -0.01 0.06 0.02 0.02 0.01 0.00 0.00 83 1 0.02 0.03 0.00 -0.02 -0.03 0.00 0.00 0.00 0.00 84 1 0.01 0.03 0.00 -0.02 -0.03 0.00 0.00 0.00 0.00 85 1 -0.01 0.01 0.00 -0.14 0.05 -0.01 0.38 -0.16 0.01 86 1 -0.01 0.00 0.00 -0.15 0.02 0.01 0.37 -0.05 -0.06 87 1 0.01 -0.01 0.00 0.16 -0.22 -0.04 -0.40 0.56 0.10 130 131 132 A A A Frequencies -- 1097.9268 1111.9496 1125.2980 Red. masses -- 1.5653 1.6607 1.9975 Frc consts -- 1.1117 1.2098 1.4903 IR Inten -- 0.7655 33.5782 61.2110 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.01 0.00 0.00 0.04 -0.01 0.01 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 -0.02 -0.06 -0.04 0.03 0.04 0.03 6 7 0.00 -0.01 0.00 0.03 0.06 -0.01 -0.01 -0.01 0.00 7 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.04 -0.02 -0.01 8 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.05 0.06 -0.02 9 6 0.00 0.00 0.00 0.01 0.06 0.00 0.03 0.17 -0.01 10 1 0.00 0.01 0.00 -0.08 0.19 -0.04 -0.22 0.53 -0.12 11 6 0.00 0.00 0.00 0.03 -0.02 0.02 0.09 -0.09 0.04 12 6 0.00 0.00 0.00 -0.01 -0.05 0.00 -0.05 -0.09 -0.01 13 1 -0.01 0.00 0.00 -0.13 -0.07 -0.04 -0.47 -0.17 -0.13 14 6 0.00 0.00 0.00 -0.02 0.01 -0.01 -0.03 0.01 -0.01 15 6 -0.01 0.01 0.00 -0.03 0.02 0.01 0.03 -0.02 0.01 16 1 -0.05 -0.01 -0.01 0.04 0.06 -0.04 0.03 -0.02 0.01 17 6 0.05 -0.02 -0.01 0.07 0.06 0.04 -0.06 -0.01 -0.03 18 1 0.09 0.00 0.00 -0.10 0.34 0.07 -0.04 -0.12 -0.05 19 6 -0.06 -0.03 -0.05 -0.06 -0.02 0.00 0.02 -0.02 0.01 20 1 -0.13 -0.22 -0.06 -0.15 -0.21 -0.08 0.06 0.09 0.02 21 1 -0.07 -0.09 -0.06 0.14 0.22 0.02 -0.06 -0.15 -0.01 22 6 0.12 0.01 0.02 0.02 -0.03 0.01 0.01 0.03 -0.01 23 1 0.26 0.11 0.04 0.36 0.09 0.03 -0.09 -0.05 -0.01 24 1 0.52 0.06 -0.02 -0.08 -0.06 -0.06 0.00 0.04 0.04 25 6 -0.09 0.08 -0.01 0.02 0.03 0.02 -0.02 -0.01 0.00 26 1 -0.36 0.36 0.09 -0.04 0.15 -0.04 0.03 -0.07 0.01 27 1 -0.16 0.29 0.01 0.17 -0.28 -0.02 -0.08 0.10 0.01 28 6 0.02 -0.08 0.03 -0.03 0.03 0.00 0.02 -0.02 0.00 29 1 -0.06 -0.30 -0.01 0.03 0.26 -0.01 0.02 -0.04 0.03 30 1 0.00 -0.10 0.03 -0.06 -0.30 -0.05 0.01 0.09 0.01 31 6 -0.05 0.03 0.00 0.02 -0.11 0.02 0.00 0.02 -0.01 32 1 -0.04 0.09 0.01 -0.28 -0.19 -0.01 0.12 0.04 0.00 33 6 0.01 0.00 0.01 -0.04 0.00 -0.01 0.01 0.00 0.00 34 1 0.04 -0.03 0.00 -0.02 -0.04 0.00 0.01 0.01 0.00 35 6 0.00 0.00 0.00 -0.02 0.00 -0.01 0.01 0.00 0.00 36 6 0.00 0.00 0.00 0.02 0.02 0.01 0.00 -0.01 0.00 37 1 0.01 -0.02 0.00 -0.01 0.06 -0.01 0.01 -0.02 0.01 38 6 0.00 0.00 0.00 0.02 -0.01 0.01 -0.01 0.00 0.00 39 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.01 0.00 40 1 0.01 0.00 0.00 -0.06 -0.04 -0.02 0.02 0.01 0.01 41 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.01 0.00 0.01 -0.04 0.01 0.00 0.01 0.00 45 1 0.01 0.00 0.00 0.04 -0.03 0.01 0.04 -0.29 0.03 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 -0.01 0.01 0.01 0.01 -0.02 -0.01 -0.01 53 6 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 -0.01 0.00 0.00 0.01 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 1 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 57 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 58 1 0.00 0.00 0.00 0.00 0.02 0.00 0.01 -0.02 0.00 59 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 61 6 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 0.01 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 64 1 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 0.01 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 0.00 68 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 0.00 69 6 0.00 0.00 0.00 0.01 0.00 0.01 0.02 -0.03 0.03 70 1 0.00 0.00 0.00 -0.04 0.02 0.02 -0.10 0.08 0.06 71 1 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.03 -0.06 72 1 0.00 0.00 0.00 0.01 -0.01 -0.03 0.08 -0.05 -0.11 73 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.03 -0.03 0.00 74 1 0.00 0.00 0.00 -0.01 0.01 0.02 -0.04 0.05 0.04 75 1 0.00 0.00 0.00 -0.01 0.01 -0.04 -0.03 0.04 -0.13 76 1 0.00 0.00 0.00 -0.01 0.00 0.03 -0.02 0.00 0.14 77 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 80 1 0.00 0.00 0.00 0.01 -0.02 0.01 0.00 0.01 0.00 81 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 1 0.00 0.00 0.00 0.05 0.01 0.01 0.05 0.01 0.01 83 1 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 -0.01 84 1 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.02 0.00 0.00 85 1 0.01 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.01 86 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 87 1 0.00 0.00 0.00 -0.01 0.01 0.02 -0.01 0.01 0.01 133 134 135 A A A Frequencies -- 1128.5036 1139.1411 1144.1578 Red. masses -- 1.5459 2.1780 2.1687 Frc consts -- 1.1600 1.6652 1.6727 IR Inten -- 9.3991 42.7021 5.6447 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 -0.03 0.02 -0.02 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.04 -0.03 6 7 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.02 -0.05 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 10 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 13 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.04 -0.01 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 15 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.01 16 1 0.00 0.00 0.00 0.02 0.01 -0.01 0.10 0.05 -0.03 17 6 0.00 0.00 0.00 -0.01 0.03 0.02 -0.09 0.13 0.06 18 1 0.01 -0.02 -0.01 -0.06 0.10 0.02 -0.18 0.31 0.08 19 6 0.00 0.00 0.00 -0.02 -0.02 0.00 -0.01 -0.11 -0.03 20 1 0.00 0.01 0.00 0.01 0.04 0.00 0.12 0.17 0.09 21 1 0.00 -0.01 0.00 0.00 -0.02 0.00 -0.14 -0.25 -0.04 22 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.09 0.01 0.04 23 1 -0.02 -0.01 0.00 0.08 0.02 0.01 0.16 0.08 0.04 24 1 0.01 0.00 0.00 -0.08 -0.03 -0.02 -0.28 -0.07 -0.06 25 6 0.00 0.00 0.00 -0.01 0.03 0.00 -0.06 0.07 -0.03 26 1 0.00 0.00 0.00 0.05 -0.04 -0.01 0.17 -0.27 0.03 27 1 -0.01 0.01 0.00 -0.02 0.01 0.00 -0.09 0.21 -0.01 28 6 0.00 0.00 0.00 -0.02 -0.02 -0.01 -0.05 -0.09 0.01 29 1 0.00 -0.01 0.00 0.01 0.09 0.00 0.01 0.19 -0.05 30 1 0.00 0.01 0.00 -0.03 -0.10 -0.02 -0.01 -0.21 -0.01 31 6 0.00 0.00 0.00 0.05 -0.02 0.01 0.13 0.06 -0.04 32 1 0.00 0.00 0.00 0.07 -0.04 0.01 0.40 0.11 -0.02 33 6 0.00 0.00 0.00 -0.01 0.02 -0.01 0.02 0.00 0.00 34 1 0.00 0.00 0.00 -0.03 0.04 0.00 -0.04 0.06 0.06 35 6 0.00 0.00 0.00 0.04 -0.01 0.02 0.00 0.01 0.00 36 6 0.00 0.00 0.00 -0.03 -0.11 0.00 0.00 0.01 -0.01 37 1 0.00 0.00 0.00 0.30 -0.50 0.18 -0.07 0.09 -0.04 38 6 0.00 0.00 0.00 -0.14 0.00 -0.06 0.03 0.01 0.01 39 6 0.00 0.00 0.00 0.09 0.17 0.02 -0.02 -0.03 -0.01 40 1 0.00 0.00 0.00 0.41 0.27 0.15 -0.07 -0.05 -0.03 41 6 0.00 0.00 0.00 0.09 0.00 0.04 -0.03 -0.02 -0.01 42 6 0.00 0.00 0.00 0.00 -0.06 0.01 0.00 0.01 0.00 43 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 44 1 0.00 0.00 0.00 -0.21 -0.18 -0.08 0.07 0.10 0.02 45 1 0.00 -0.01 0.00 0.01 0.03 0.00 0.02 0.08 0.00 46 6 -0.02 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.04 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 48 6 -0.07 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.10 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 50 6 -0.08 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 51 6 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.38 0.30 0.11 0.00 0.00 0.01 0.00 0.00 0.00 53 6 0.08 -0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 54 1 -0.38 0.00 -0.10 -0.02 0.00 0.00 -0.01 0.00 0.00 55 6 -0.04 0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 56 1 -0.14 -0.02 -0.06 0.01 0.00 0.00 0.00 0.00 0.00 57 1 0.28 0.17 0.07 0.01 0.01 0.00 0.01 0.01 0.00 58 1 -0.15 0.52 -0.12 0.00 0.01 0.00 0.00 0.01 0.00 59 6 0.00 0.00 0.00 0.03 0.00 0.01 -0.01 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 61 6 0.00 0.00 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 62 1 0.00 0.00 0.00 0.02 -0.03 -0.13 0.00 0.01 0.05 63 1 0.00 0.00 0.00 0.05 0.01 -0.08 -0.02 -0.01 0.01 64 1 0.00 -0.01 0.00 0.06 0.03 0.15 -0.02 -0.01 -0.04 65 6 0.00 0.00 0.00 -0.03 -0.01 -0.03 0.01 0.01 0.01 66 1 0.00 0.00 0.00 0.01 0.04 0.08 -0.02 -0.01 -0.01 67 1 0.00 0.00 0.00 -0.09 0.02 0.12 0.04 -0.02 -0.04 68 1 0.00 0.00 0.00 0.15 -0.03 -0.06 -0.04 0.00 0.02 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 70 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.02 -0.01 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.01 0.02 73 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 75 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 76 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 77 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 78 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 79 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 -0.01 0.01 80 1 0.00 0.00 0.00 -0.02 0.02 -0.01 -0.01 0.02 -0.01 81 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 82 1 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.01 0.01 83 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 84 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 85 1 -0.03 -0.04 -0.05 -0.02 0.02 0.01 0.01 -0.01 -0.01 86 1 -0.11 0.02 0.00 -0.01 0.00 0.02 0.00 0.00 -0.01 87 1 0.17 -0.23 0.03 0.01 -0.01 0.00 0.00 0.00 0.00 136 137 138 A A A Frequencies -- 1155.9822 1161.5737 1175.3850 Red. masses -- 1.3417 2.5326 1.5121 Frc consts -- 1.0563 2.0133 1.2308 IR Inten -- 111.7298 1.2896 10.1318 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 7 0.00 0.00 0.00 0.02 0.05 -0.02 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.04 0.03 0.01 0.00 0.00 7 6 0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.04 0.00 8 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 -0.08 0.01 9 6 0.00 0.00 0.00 0.00 0.01 0.00 0.02 -0.01 0.01 10 1 -0.01 0.02 -0.01 -0.01 0.01 -0.01 -0.01 0.03 -0.02 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.06 0.00 12 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.04 -0.06 -0.01 13 1 -0.04 -0.01 -0.01 -0.03 0.01 -0.01 -0.37 -0.11 -0.09 14 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.04 0.01 15 6 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 -0.03 -0.01 16 1 0.00 0.00 0.00 -0.01 0.00 -0.11 -0.04 -0.04 -0.01 17 6 0.00 -0.01 0.00 -0.03 -0.11 0.12 -0.01 0.03 -0.01 18 1 0.00 0.00 0.00 0.07 -0.05 0.14 0.08 0.01 -0.01 19 6 0.00 0.00 0.00 0.00 0.04 -0.14 0.01 -0.01 0.02 20 1 0.00 0.00 0.00 0.13 0.04 0.18 0.00 0.00 -0.01 21 1 0.00 0.02 0.00 -0.23 0.36 -0.09 -0.01 -0.13 0.00 22 6 0.00 0.00 0.00 -0.02 -0.02 0.12 0.00 0.00 -0.01 23 1 0.01 0.01 0.00 -0.05 0.27 0.13 -0.08 -0.03 -0.01 24 1 -0.01 0.00 -0.01 -0.08 -0.11 -0.20 0.03 0.01 0.02 25 6 0.00 0.00 0.00 0.01 0.01 -0.13 0.00 -0.01 0.00 26 1 0.00 0.00 0.00 -0.03 -0.15 0.15 0.00 -0.01 0.00 27 1 0.01 -0.01 0.00 0.24 0.17 -0.07 -0.04 0.06 0.01 28 6 0.00 0.00 0.00 0.01 0.00 0.14 0.01 0.00 0.01 29 1 0.00 0.01 0.00 -0.06 0.15 -0.15 0.00 -0.02 0.00 30 1 0.00 -0.01 0.00 0.38 0.06 0.14 0.06 0.11 0.03 31 6 0.00 0.00 0.00 -0.02 -0.06 -0.15 -0.03 -0.02 -0.01 32 1 0.00 0.01 0.00 -0.08 0.05 -0.13 0.05 -0.06 -0.01 33 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.02 0.00 34 1 0.00 0.00 -0.01 -0.03 -0.02 0.12 0.00 0.04 -0.02 35 6 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.02 -0.03 0.00 36 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.06 0.00 37 1 0.01 -0.02 0.01 -0.02 0.04 -0.01 -0.16 0.26 -0.10 38 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.02 -0.05 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 40 1 0.01 0.01 0.00 -0.01 0.00 0.00 -0.03 -0.01 0.00 41 6 0.00 -0.01 0.00 0.02 0.02 0.00 0.04 0.05 0.01 42 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 43 8 -0.01 0.00 0.11 0.00 0.00 -0.01 0.00 0.00 0.00 44 1 0.00 0.00 0.00 -0.04 -0.10 -0.01 -0.14 -0.43 -0.02 45 1 0.01 0.01 0.00 -0.02 -0.08 0.00 0.19 0.52 0.00 46 6 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 47 6 -0.05 0.05 0.06 0.00 0.00 0.00 0.00 0.00 0.00 48 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 -0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.07 -0.02 0.03 0.00 0.00 0.00 -0.01 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 1 0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 57 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 58 1 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 6 0.00 0.00 0.00 0.01 0.01 0.00 0.02 0.03 0.00 60 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.04 0.01 61 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 62 1 0.00 -0.01 0.00 0.00 0.00 -0.03 -0.01 0.00 -0.08 63 1 0.00 0.00 0.00 0.01 0.01 0.01 0.04 0.02 0.02 64 1 0.00 0.00 0.00 0.01 0.01 0.01 0.02 0.04 0.02 65 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 66 1 -0.01 0.00 0.00 0.02 0.00 0.00 0.06 0.01 0.00 67 1 0.00 0.00 0.00 -0.03 0.02 0.02 -0.07 0.04 0.05 68 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.03 0.03 -0.01 69 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.01 70 1 -0.01 0.00 0.00 -0.01 0.01 0.01 0.00 -0.06 -0.01 71 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.04 -0.06 0.00 72 1 0.00 0.00 0.00 0.02 -0.01 -0.02 -0.09 0.03 0.07 73 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 74 1 0.00 0.00 0.01 -0.01 0.01 0.00 0.03 -0.04 0.03 75 1 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.05 0.03 76 1 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 0.00 -0.11 77 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 78 1 0.00 0.00 0.00 0.01 0.02 0.00 0.02 0.04 0.01 79 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.03 0.04 -0.01 80 1 0.00 0.00 0.00 0.01 -0.03 0.01 0.04 -0.08 0.04 81 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 -0.01 82 1 0.01 0.00 0.00 -0.02 -0.01 0.00 0.12 0.05 0.03 83 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 -0.06 0.02 84 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.06 -0.01 85 1 0.40 -0.56 -0.52 -0.02 0.02 0.02 -0.01 0.00 0.00 86 1 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 87 1 0.19 -0.20 -0.36 -0.01 0.01 0.01 0.00 0.00 0.00 139 140 141 A A A Frequencies -- 1179.0670 1188.6659 1196.9640 Red. masses -- 1.4664 1.1152 1.9741 Frc consts -- 1.2011 0.9283 1.6664 IR Inten -- 126.1519 2.0803 0.3796 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 7 0.01 0.02 0.01 0.00 0.00 0.00 -0.02 -0.05 -0.03 6 7 0.00 0.02 0.00 0.00 0.00 0.00 0.03 0.07 -0.01 7 6 0.02 0.03 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 8 6 0.00 -0.06 0.01 0.00 0.00 0.00 0.01 0.00 0.00 9 6 0.02 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 10 1 0.00 0.02 -0.01 0.00 0.00 0.00 -0.03 0.03 -0.01 11 6 0.01 0.05 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 12 6 -0.04 -0.04 -0.01 0.00 0.00 0.00 0.02 0.00 0.01 13 1 -0.34 -0.09 -0.08 0.00 0.00 0.00 0.20 0.02 0.05 14 6 0.01 0.03 0.01 0.00 0.00 0.00 -0.02 0.01 -0.01 15 6 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 16 1 -0.08 -0.05 -0.02 0.00 0.00 0.00 0.18 0.07 0.01 17 6 -0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.16 -0.01 18 1 0.00 -0.03 0.01 0.00 0.00 0.00 0.20 0.13 -0.02 19 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.02 -0.03 0.06 20 1 0.00 -0.02 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.02 21 1 -0.01 0.09 0.00 0.00 0.00 0.00 -0.04 -0.47 0.00 22 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.01 0.00 23 1 0.00 0.02 0.01 0.00 0.00 0.00 -0.23 -0.06 -0.01 24 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.06 0.02 0.03 25 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 -0.02 -0.01 26 1 -0.02 0.01 0.01 0.00 0.00 0.00 -0.01 -0.03 0.03 27 1 0.03 -0.02 -0.01 0.00 0.00 0.00 -0.10 0.19 0.01 28 6 0.00 0.01 0.01 0.00 0.00 0.00 0.03 0.01 0.07 29 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 30 1 0.02 0.00 0.00 0.00 0.00 0.00 0.30 0.38 0.12 31 6 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.12 -0.13 -0.06 32 1 -0.04 0.01 -0.01 0.00 0.00 0.00 0.02 -0.22 -0.08 33 6 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 34 1 0.01 -0.08 0.02 0.00 0.00 0.00 0.08 -0.14 0.00 35 6 0.02 0.03 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 36 6 0.00 -0.07 0.01 0.00 0.00 0.00 0.02 -0.02 0.01 37 1 0.21 -0.33 0.13 0.00 0.00 0.00 0.14 -0.16 0.08 38 6 0.02 0.06 0.00 0.00 0.00 0.00 0.00 0.02 0.00 39 6 -0.02 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 40 1 0.02 0.01 0.00 0.00 0.00 0.00 -0.04 -0.01 -0.02 41 6 -0.05 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.04 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 43 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.18 0.54 0.03 0.00 0.00 0.00 0.06 0.19 0.01 45 1 0.16 0.44 0.00 0.00 0.00 0.00 -0.05 -0.11 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 -0.01 0.00 0.00 49 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.04 -0.01 0.01 0.00 0.00 0.00 52 1 0.00 0.00 0.00 -0.10 -0.10 -0.02 0.01 0.01 0.01 53 6 0.00 0.00 0.00 -0.04 -0.04 -0.01 0.00 0.00 0.00 54 1 0.01 0.00 0.00 0.18 -0.05 0.06 0.02 -0.01 0.01 55 6 0.00 0.00 0.00 -0.02 0.06 -0.01 0.00 0.00 0.00 56 1 0.00 0.00 0.00 0.43 -0.10 0.15 -0.01 0.00 -0.01 57 1 0.00 -0.01 0.00 -0.36 -0.38 -0.06 0.00 0.00 0.00 58 1 0.00 0.00 0.00 -0.16 0.63 -0.13 0.00 -0.01 0.00 59 6 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 -0.03 0.01 0.00 0.00 0.00 0.01 0.00 0.00 61 6 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.01 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.00 63 1 -0.04 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 64 1 -0.02 -0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 66 1 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.09 -0.05 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 68 1 -0.04 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 -0.04 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 71 1 0.03 -0.04 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 72 1 -0.07 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.01 73 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.02 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 75 1 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.01 76 1 -0.02 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 -0.01 77 6 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 78 1 -0.02 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 79 1 -0.03 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 80 1 -0.04 0.09 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 81 6 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 82 1 0.08 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 83 1 -0.01 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 84 1 0.00 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 85 1 -0.01 0.02 0.03 -0.02 0.02 0.01 0.02 -0.01 -0.01 86 1 0.00 0.00 -0.01 0.01 -0.01 0.00 0.01 0.00 0.00 87 1 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 142 143 144 A A A Frequencies -- 1212.8252 1228.4976 1229.9310 Red. masses -- 1.1630 1.7749 2.3981 Frc consts -- 1.0079 1.5783 2.1374 IR Inten -- 58.9864 49.8221 50.8657 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.03 0.00 0.00 0.04 -0.04 0.01 4 8 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 5 7 0.00 0.00 0.00 0.02 0.01 0.01 0.01 0.03 0.02 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 6 0.00 0.00 0.00 -0.10 -0.12 -0.01 -0.09 0.06 -0.03 8 6 0.00 0.00 0.00 0.04 0.08 0.00 0.09 -0.02 0.03 9 6 0.00 0.00 0.00 0.00 0.02 0.00 -0.04 0.03 -0.02 10 1 0.00 0.00 0.00 0.32 -0.43 0.16 -0.28 0.35 -0.11 11 6 0.00 0.00 0.00 0.03 -0.02 0.01 -0.01 -0.03 0.00 12 6 0.00 0.00 0.00 0.01 0.01 0.01 0.04 -0.05 0.02 13 1 -0.02 0.00 0.00 -0.23 -0.03 -0.08 0.34 -0.02 0.08 14 6 0.00 0.00 0.00 -0.10 -0.04 -0.04 -0.10 0.03 -0.03 15 6 0.00 0.00 0.00 0.03 0.05 0.02 0.02 -0.02 0.01 16 1 0.00 0.00 0.00 0.23 0.12 0.06 0.13 0.02 0.00 17 6 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 -0.02 0.00 18 1 0.00 0.00 0.00 -0.01 -0.04 -0.03 -0.09 -0.11 -0.02 19 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 20 1 0.00 0.01 0.00 0.02 0.09 0.00 0.01 -0.01 0.01 21 1 0.00 0.00 0.00 -0.01 -0.03 -0.01 -0.02 0.05 -0.01 22 6 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.01 23 1 0.00 0.00 0.00 0.03 0.01 0.01 0.02 0.02 0.01 24 1 -0.01 0.00 0.00 -0.06 -0.01 0.00 0.02 0.00 -0.01 25 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 26 1 0.01 -0.01 0.00 0.02 -0.04 0.01 -0.02 0.02 0.01 27 1 0.00 0.00 0.00 0.00 0.01 0.00 0.04 -0.03 -0.01 28 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.01 -0.01 29 1 0.00 0.00 0.00 0.03 0.03 0.02 -0.01 -0.02 -0.01 30 1 0.00 -0.01 0.00 0.01 0.01 0.01 -0.03 -0.06 -0.01 31 6 0.00 0.01 0.00 -0.02 0.00 0.00 0.01 0.01 0.00 32 1 -0.01 0.02 0.00 -0.08 0.02 0.00 -0.02 0.05 0.01 33 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 34 1 0.01 -0.01 0.00 0.02 -0.04 0.01 0.01 -0.02 0.01 35 6 -0.01 0.01 0.00 -0.02 0.01 -0.01 -0.01 0.02 -0.01 36 6 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 37 1 0.01 -0.01 0.01 0.01 -0.01 0.01 -0.01 0.01 0.00 38 6 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 -0.01 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.02 0.01 0.01 41 6 0.01 0.00 0.00 0.01 -0.01 0.01 0.01 -0.01 0.01 42 6 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.02 -0.01 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.01 -0.04 0.00 -0.02 -0.05 0.00 -0.02 -0.08 0.00 45 1 0.00 0.01 0.00 0.24 0.52 0.03 0.01 0.02 0.01 46 6 0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.02 -0.01 47 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 48 6 -0.06 -0.01 -0.01 -0.01 0.00 0.00 -0.02 0.00 0.00 49 6 0.04 0.03 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 50 6 0.05 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 51 6 -0.04 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.36 0.37 0.07 -0.02 -0.02 -0.01 -0.01 -0.01 -0.01 53 6 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.53 -0.13 0.18 0.00 0.00 0.00 0.03 -0.01 0.01 55 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 1 -0.43 0.12 -0.15 0.03 0.00 0.01 0.02 0.00 0.01 57 1 -0.25 -0.29 -0.04 0.02 0.02 0.00 0.02 0.01 0.00 58 1 -0.01 -0.05 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 59 6 0.01 0.00 0.00 0.01 -0.02 0.02 0.01 -0.02 0.01 60 6 0.00 0.00 0.00 0.04 0.08 -0.01 0.20 -0.04 0.09 61 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 62 1 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.01 0.00 63 1 0.01 0.00 -0.02 0.00 -0.01 -0.03 0.00 0.00 -0.03 64 1 0.01 0.01 0.01 0.01 -0.01 0.02 0.01 -0.01 0.02 65 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.00 66 1 -0.01 0.01 0.01 -0.02 0.01 0.02 -0.02 0.01 0.03 67 1 -0.01 0.00 0.01 0.00 -0.01 0.02 0.02 -0.02 0.02 68 1 0.01 -0.01 -0.01 0.03 -0.02 -0.01 0.01 -0.02 -0.01 69 6 0.00 0.00 0.00 -0.02 -0.03 0.00 -0.07 0.02 -0.06 70 1 0.00 0.00 0.00 0.03 0.07 0.00 0.22 -0.08 -0.12 71 1 0.00 0.00 0.00 -0.08 0.08 0.03 -0.13 0.03 0.26 72 1 0.00 0.00 0.00 0.11 -0.02 -0.04 0.00 0.10 0.23 73 6 0.00 0.00 0.00 -0.02 -0.03 0.00 -0.08 0.03 -0.01 74 1 0.00 0.00 0.00 -0.03 0.05 -0.09 0.06 -0.07 -0.26 75 1 0.00 0.00 0.00 0.04 0.06 0.02 0.06 -0.01 0.19 76 1 0.00 0.00 0.00 0.06 0.01 0.10 0.12 0.01 -0.22 77 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 78 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 79 1 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.01 0.00 80 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 -0.01 81 6 0.00 0.00 0.00 0.00 -0.04 0.01 -0.06 0.00 -0.03 82 1 0.00 0.00 0.00 -0.19 -0.08 -0.05 0.07 0.02 0.03 83 1 0.00 0.00 0.00 -0.01 0.04 -0.04 -0.08 -0.13 0.02 84 1 0.00 0.00 0.00 0.00 0.05 0.01 -0.11 -0.15 -0.02 85 1 0.02 0.02 0.03 0.02 -0.01 0.00 0.04 -0.02 0.01 86 1 0.11 0.01 0.03 0.01 0.00 -0.01 0.01 0.01 -0.01 87 1 0.00 -0.01 0.06 0.00 0.00 0.01 0.00 0.00 0.01 145 146 147 A A A Frequencies -- 1234.0700 1241.4023 1241.6404 Red. masses -- 2.8302 2.7598 1.9196 Frc consts -- 2.5395 2.5058 1.7436 IR Inten -- 120.2251 4.4049 12.9694 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 4 8 -0.04 0.01 -0.02 0.01 0.00 0.00 0.03 0.01 0.01 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 7 -0.01 0.03 -0.01 0.00 0.00 0.00 -0.02 -0.01 0.00 7 6 -0.02 -0.02 0.00 0.01 -0.01 0.01 0.00 0.01 0.00 8 6 0.02 0.02 0.00 0.00 0.01 -0.05 0.00 0.00 0.01 9 6 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 10 1 0.01 -0.01 0.01 0.07 -0.07 -0.05 -0.02 0.03 0.00 11 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 0.00 -0.06 0.00 -0.02 0.02 0.00 0.01 14 6 -0.03 -0.01 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 15 6 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 1 0.06 0.03 0.01 -0.02 0.00 0.00 -0.04 -0.02 -0.01 17 6 0.02 -0.01 -0.01 0.01 0.00 0.00 0.02 -0.02 -0.01 18 1 0.05 -0.04 -0.01 0.02 0.00 0.00 0.03 -0.05 -0.01 19 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 -0.01 20 1 0.00 0.04 -0.01 0.00 0.03 -0.01 0.00 0.06 -0.02 21 1 0.00 -0.01 -0.01 0.01 0.01 0.00 0.02 0.06 0.00 22 6 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 -0.01 23 1 0.01 0.01 0.00 0.02 0.00 0.00 0.06 0.00 -0.01 24 1 -0.03 -0.01 -0.01 -0.04 -0.01 0.00 -0.10 -0.02 -0.01 25 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 26 1 0.03 -0.03 0.00 0.03 -0.03 -0.01 0.08 -0.08 -0.02 27 1 -0.02 0.03 0.00 -0.02 0.01 0.00 -0.05 0.03 0.01 28 6 0.00 -0.02 0.01 0.00 -0.01 0.00 0.01 -0.02 -0.01 29 1 0.03 0.07 0.02 0.02 0.03 0.01 0.05 0.08 0.04 30 1 0.00 -0.01 0.01 0.00 0.01 0.00 -0.03 -0.01 0.00 31 6 -0.01 -0.01 0.02 -0.01 0.00 0.01 -0.01 0.01 0.02 32 1 -0.05 -0.07 0.01 -0.02 0.02 0.01 -0.06 0.09 0.03 33 6 -0.01 0.06 -0.01 0.01 0.01 0.00 0.03 0.04 0.01 34 1 -0.12 0.24 -0.06 0.00 0.02 0.00 0.00 0.08 0.00 35 6 0.11 -0.11 0.07 0.00 -0.01 0.00 -0.02 -0.04 0.00 36 6 -0.04 0.00 -0.02 0.01 0.01 0.00 0.03 0.02 0.01 37 1 -0.04 -0.01 -0.03 0.05 -0.04 0.03 0.19 -0.16 0.11 38 6 -0.04 -0.02 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 39 6 0.06 0.01 0.02 -0.01 -0.01 0.00 -0.03 -0.02 -0.02 40 1 -0.01 0.00 0.04 -0.12 -0.03 -0.04 -0.44 -0.12 -0.16 41 6 -0.06 0.10 -0.04 0.00 0.01 0.01 0.02 0.04 0.02 42 6 0.05 -0.13 0.05 -0.02 -0.03 -0.01 -0.06 -0.09 -0.03 43 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 44 1 0.11 0.43 0.00 0.03 0.10 0.00 0.12 0.38 0.02 45 1 0.04 0.08 0.01 0.00 0.00 0.00 -0.01 -0.03 0.00 46 6 0.00 -0.04 0.01 0.00 0.01 0.00 0.00 0.05 -0.02 47 6 -0.02 0.02 -0.01 0.00 0.00 0.00 0.03 -0.03 0.02 48 6 0.06 0.00 0.01 -0.01 0.00 0.00 -0.08 0.00 -0.02 49 6 0.02 0.02 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 50 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 51 6 -0.02 -0.02 0.00 0.00 0.00 0.00 0.02 0.02 0.00 52 1 0.08 0.09 0.03 -0.01 -0.01 0.00 -0.06 -0.06 -0.02 53 6 -0.02 0.00 -0.01 0.00 0.00 0.00 0.02 -0.01 0.01 54 1 0.00 0.01 0.00 0.01 0.00 0.00 0.07 -0.03 0.03 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 1 -0.17 0.02 -0.06 0.02 0.00 0.01 0.14 -0.01 0.05 57 1 -0.12 -0.10 -0.02 0.02 0.01 0.00 0.11 0.08 0.02 58 1 -0.01 0.03 0.00 0.00 0.00 0.00 0.01 -0.03 0.01 59 6 -0.11 0.15 -0.12 0.04 0.01 -0.03 0.15 0.03 -0.05 60 6 0.05 0.01 0.01 -0.11 0.05 0.32 0.01 -0.02 -0.06 61 6 0.05 -0.05 0.02 -0.02 0.00 0.01 -0.06 -0.01 0.02 62 1 -0.09 0.08 0.07 0.01 -0.02 -0.04 0.03 -0.06 -0.16 63 1 0.02 0.07 0.31 0.03 0.01 -0.01 0.12 0.04 -0.07 64 1 -0.02 0.09 -0.13 0.03 0.02 0.07 0.08 0.07 0.18 65 6 0.05 -0.06 0.06 -0.01 -0.01 0.01 -0.05 -0.03 0.01 66 1 0.20 -0.09 -0.22 0.01 0.00 0.00 0.05 0.03 0.05 67 1 -0.06 0.11 -0.17 -0.05 0.03 0.02 -0.17 0.09 0.10 68 1 -0.18 0.19 0.08 -0.01 0.03 0.01 0.02 0.08 -0.01 69 6 -0.02 0.00 0.00 0.01 -0.03 -0.09 0.00 0.01 0.02 70 1 0.04 0.01 -0.02 0.30 -0.14 -0.17 -0.07 0.02 0.03 71 1 -0.04 0.03 0.04 0.01 -0.08 0.11 0.01 0.00 -0.02 72 1 0.01 0.01 0.03 0.16 0.02 0.07 -0.03 0.00 -0.01 73 6 -0.02 0.00 0.00 0.05 0.00 -0.08 -0.01 0.00 0.02 74 1 0.01 -0.01 -0.08 -0.07 0.10 0.05 0.02 -0.02 0.00 75 1 0.00 0.00 0.03 -0.11 0.02 -0.32 0.01 -0.02 0.06 76 1 0.05 0.01 0.00 -0.16 -0.01 -0.04 0.02 0.00 0.00 77 6 0.00 -0.05 0.03 -0.02 0.00 0.01 -0.05 -0.01 0.02 78 1 0.00 -0.06 0.02 0.00 0.06 -0.02 0.01 0.19 -0.04 79 1 0.05 -0.14 0.03 0.05 -0.01 0.00 0.14 0.01 -0.02 80 1 0.06 -0.12 0.02 0.03 -0.05 -0.01 0.10 -0.18 0.01 81 6 -0.01 -0.01 0.00 0.04 -0.02 -0.12 -0.01 0.01 0.02 82 1 -0.02 -0.01 -0.01 -0.09 0.05 0.26 0.03 0.00 -0.04 83 1 -0.03 -0.02 -0.01 0.32 0.13 0.21 -0.06 -0.03 -0.04 84 1 -0.01 -0.01 0.00 -0.40 -0.10 0.01 0.08 0.02 0.00 85 1 -0.06 -0.01 -0.07 0.01 0.00 0.01 0.11 -0.01 0.08 86 1 -0.09 -0.02 0.00 0.01 0.01 0.00 0.08 0.05 0.01 87 1 0.00 -0.01 -0.06 0.00 0.00 0.01 0.00 0.00 0.07 148 149 150 A A A Frequencies -- 1244.4621 1246.6021 1255.5848 Red. masses -- 2.4243 2.7143 1.4525 Frc consts -- 2.2121 2.4852 1.3492 IR Inten -- 2.7920 61.3885 9.6548 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 8 0.01 0.00 0.01 0.01 0.00 0.01 0.00 0.01 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 7 6 0.01 0.00 0.00 0.01 -0.01 0.00 -0.03 -0.01 -0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 1 -0.03 0.04 -0.01 -0.02 0.03 -0.01 0.06 -0.08 0.03 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 13 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 16 1 -0.02 -0.01 0.00 0.01 0.00 0.00 0.09 0.02 0.01 17 6 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.08 0.02 0.05 18 1 0.04 -0.03 -0.01 0.00 0.01 0.00 -0.30 0.10 0.05 19 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.01 20 1 0.00 0.05 -0.01 0.00 0.01 0.00 -0.01 -0.25 0.06 21 1 0.01 0.04 0.00 0.00 0.00 0.00 -0.05 -0.08 0.01 22 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.06 0.01 0.03 23 1 0.04 0.00 -0.01 0.01 0.00 0.00 -0.17 0.02 0.03 24 1 -0.07 -0.02 -0.01 -0.01 0.00 0.00 0.37 0.08 0.03 25 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.05 -0.03 -0.03 26 1 0.06 -0.07 -0.01 0.00 0.00 0.00 -0.27 0.33 0.02 27 1 -0.04 0.03 0.01 0.00 0.00 0.00 0.19 -0.17 -0.04 28 6 0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 0.05 -0.02 29 1 0.04 0.06 0.03 0.00 -0.01 0.00 -0.15 -0.22 -0.10 30 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.05 -0.10 -0.05 31 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.07 -0.01 -0.03 32 1 -0.05 0.06 0.02 0.00 0.02 0.00 0.37 -0.15 -0.04 33 6 0.02 0.03 0.00 0.00 -0.01 0.00 -0.01 0.02 -0.01 34 1 0.00 0.05 0.00 0.03 -0.05 0.01 -0.05 0.08 -0.02 35 6 -0.01 -0.03 0.00 -0.03 0.02 -0.02 0.01 0.00 0.00 36 6 0.02 0.02 0.01 0.01 0.00 0.01 0.00 0.01 0.00 37 1 0.11 -0.09 0.06 0.04 -0.03 0.02 0.05 -0.04 0.03 38 6 0.00 0.01 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 39 6 -0.03 -0.01 0.00 -0.02 -0.01 -0.02 0.00 0.00 0.00 40 1 -0.29 -0.09 -0.18 -0.13 -0.03 -0.02 -0.14 -0.03 -0.06 41 6 0.04 0.02 -0.02 0.01 -0.02 0.03 0.00 0.01 0.00 42 6 -0.04 -0.06 -0.01 -0.01 0.02 -0.01 -0.01 -0.04 0.00 43 8 0.00 0.00 0.02 -0.01 0.00 0.04 0.00 0.00 0.00 44 1 0.08 0.25 0.01 0.01 0.00 0.01 0.04 0.12 0.01 45 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.04 0.00 46 6 0.01 -0.06 0.03 0.01 -0.15 0.06 0.00 0.00 0.00 47 6 -0.03 0.04 -0.02 -0.07 0.09 -0.06 0.00 0.00 0.00 48 6 0.09 0.00 0.02 0.19 -0.01 0.04 0.00 0.00 0.00 49 6 0.02 0.02 0.01 0.05 0.05 0.01 0.00 0.00 0.00 50 6 0.00 0.01 0.00 0.01 0.02 0.00 0.00 0.00 0.00 51 6 -0.02 -0.02 0.00 -0.05 -0.05 -0.01 0.00 0.00 0.00 52 1 0.04 0.04 0.01 0.10 0.09 0.02 0.00 0.01 0.01 53 6 -0.02 0.01 -0.01 -0.05 0.03 -0.02 0.00 0.00 0.00 54 1 -0.12 0.04 -0.05 -0.28 0.10 -0.11 0.01 0.00 0.01 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 1 -0.13 0.00 -0.04 -0.27 0.00 -0.09 -0.01 0.00 0.00 57 1 -0.11 -0.08 -0.03 -0.23 -0.16 -0.05 0.00 0.00 0.00 58 1 -0.01 0.05 -0.01 -0.03 0.10 -0.02 0.00 0.00 0.00 59 6 -0.02 0.06 0.26 0.13 -0.08 -0.11 0.03 0.02 0.02 60 6 0.01 0.00 0.01 0.02 0.00 -0.01 -0.01 0.01 0.00 61 6 0.00 -0.03 -0.06 -0.05 0.04 0.03 -0.01 -0.01 0.00 62 1 -0.08 0.05 -0.16 0.10 -0.08 -0.04 0.00 -0.01 -0.05 63 1 -0.03 -0.02 -0.01 0.05 0.00 -0.15 0.03 0.01 -0.01 64 1 -0.07 0.02 -0.20 0.10 -0.05 0.28 0.01 0.02 0.01 65 6 0.00 -0.01 -0.09 -0.04 0.01 0.03 -0.01 -0.01 -0.01 66 1 0.04 0.08 0.13 -0.08 0.01 0.05 0.02 0.01 0.02 67 1 0.02 -0.07 0.14 -0.07 0.03 0.05 -0.03 0.01 0.03 68 1 0.30 -0.10 -0.13 -0.08 0.02 0.04 0.03 0.01 -0.01 69 6 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 70 1 0.02 -0.01 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 71 1 -0.01 0.00 0.02 -0.02 0.01 0.02 0.00 0.00 -0.01 72 1 0.01 0.01 0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 73 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 -0.01 0.01 -0.01 -0.03 0.00 0.01 0.01 75 1 0.01 0.00 0.01 0.02 0.01 0.03 -0.01 0.00 -0.01 76 1 0.00 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 0.01 77 6 0.01 -0.02 -0.10 -0.04 0.03 0.05 -0.01 -0.01 -0.01 78 1 0.13 -0.14 0.20 -0.06 0.20 -0.14 0.02 0.02 0.02 79 1 -0.14 0.32 -0.06 0.13 -0.10 0.01 0.02 0.03 -0.01 80 1 -0.04 -0.02 0.22 0.05 -0.04 -0.12 0.02 -0.05 0.03 81 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 82 1 0.01 0.00 0.01 0.00 -0.01 -0.02 -0.02 0.00 0.00 83 1 0.00 -0.01 0.00 -0.02 -0.01 -0.01 0.01 0.01 0.00 84 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 85 1 -0.13 0.02 -0.10 -0.34 0.07 -0.22 0.00 0.00 0.00 86 1 -0.09 -0.06 -0.02 -0.16 -0.14 0.02 0.00 0.00 0.00 87 1 -0.01 0.00 -0.08 0.00 -0.01 -0.18 0.00 0.00 0.00 151 152 153 A A A Frequencies -- 1266.3052 1269.7610 1283.6979 Red. masses -- 2.3347 2.2619 1.2920 Frc consts -- 2.2058 2.1487 1.2544 IR Inten -- 49.8037 57.7130 11.2008 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.05 0.04 -0.02 -0.01 0.01 0.00 -0.01 0.00 0.00 4 8 -0.01 0.00 0.00 0.06 0.00 0.03 0.00 0.00 0.00 5 7 -0.01 -0.04 -0.02 0.00 0.00 0.00 0.01 0.01 -0.02 6 7 0.00 0.01 0.00 -0.01 -0.04 0.01 0.01 0.00 -0.02 7 6 0.07 -0.10 0.03 0.01 -0.01 0.00 0.03 0.00 0.01 8 6 -0.03 0.01 -0.01 -0.01 0.00 0.00 0.01 -0.01 0.01 9 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 10 1 -0.01 0.00 0.00 0.01 -0.02 0.01 -0.08 0.09 -0.03 11 6 -0.01 0.03 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 12 6 -0.03 0.06 -0.01 0.00 0.01 0.00 -0.01 -0.01 0.00 13 1 -0.58 -0.01 -0.16 -0.10 0.00 -0.03 0.08 0.01 0.02 14 6 0.16 -0.04 0.05 0.03 0.00 0.01 -0.02 -0.01 -0.01 15 6 -0.02 0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 16 1 -0.26 -0.05 -0.04 -0.05 -0.01 -0.01 0.10 0.04 -0.01 17 6 -0.01 0.01 0.02 -0.01 -0.01 0.01 -0.03 -0.01 0.03 18 1 0.05 0.19 0.05 -0.07 0.07 0.02 0.41 0.05 0.05 19 6 0.01 0.00 0.02 0.00 -0.01 0.00 -0.01 -0.03 -0.06 20 1 -0.02 -0.06 -0.01 -0.01 -0.03 0.00 0.13 0.23 0.07 21 1 0.04 0.02 0.02 0.04 0.10 0.02 -0.09 0.05 -0.04 22 6 0.00 0.00 -0.02 0.00 0.01 -0.02 0.01 0.03 0.03 23 1 -0.02 -0.03 -0.02 0.06 -0.02 -0.01 0.37 0.09 0.05 24 1 0.03 0.01 0.02 -0.01 0.01 0.02 -0.29 -0.01 0.02 25 6 0.01 0.00 0.01 0.00 -0.01 0.02 -0.03 -0.04 0.05 26 1 0.00 0.02 -0.01 0.01 0.01 -0.02 -0.14 0.14 0.02 27 1 -0.05 0.03 0.01 -0.03 -0.01 0.02 0.10 -0.27 0.03 28 6 -0.01 0.00 0.00 0.00 0.01 -0.01 0.03 0.03 -0.05 29 1 -0.02 -0.03 -0.01 -0.03 -0.08 0.00 -0.04 -0.29 0.03 30 1 0.04 0.09 0.01 0.01 0.08 0.00 -0.05 0.20 -0.02 31 6 0.00 -0.01 -0.02 0.01 0.01 -0.02 -0.04 0.01 0.02 32 1 0.11 -0.05 -0.02 0.08 0.15 0.00 0.31 -0.24 0.00 33 6 -0.01 0.00 0.00 0.02 -0.02 0.01 -0.01 0.01 0.00 34 1 -0.02 0.03 -0.02 0.17 -0.25 0.08 0.03 -0.02 -0.04 35 6 0.02 -0.01 0.01 -0.15 0.10 -0.08 0.00 0.00 0.00 36 6 -0.01 0.00 0.00 0.05 0.03 0.02 0.00 0.00 0.00 37 1 -0.05 0.04 -0.03 0.40 -0.36 0.23 0.02 -0.02 0.01 38 6 0.00 0.00 0.00 0.04 0.02 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 1 -0.02 0.00 -0.01 0.01 -0.01 -0.01 -0.03 -0.01 -0.01 41 6 0.00 0.01 0.00 0.03 -0.03 0.02 0.00 0.00 0.00 42 6 0.01 0.00 0.01 -0.09 -0.01 -0.05 0.00 -0.01 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 44 1 0.01 0.05 0.00 -0.07 -0.32 0.00 0.00 0.00 0.00 45 1 -0.11 -0.23 -0.01 -0.02 -0.04 0.00 0.02 0.05 0.00 46 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.01 47 6 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.02 -0.01 48 6 -0.03 0.00 -0.01 0.03 -0.01 0.01 -0.02 0.01 -0.01 49 6 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 50 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 51 6 0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 52 1 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 53 6 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 54 1 0.03 -0.01 0.01 -0.07 0.03 -0.02 0.03 -0.01 0.01 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 1 0.03 0.00 0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 57 1 0.04 0.03 0.01 -0.04 -0.02 -0.01 0.04 0.03 0.01 58 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 59 6 0.01 -0.02 0.01 -0.09 0.14 -0.06 0.00 0.00 0.00 60 6 0.19 0.06 0.03 0.02 0.00 0.00 -0.01 0.02 0.00 61 6 0.00 0.01 0.00 0.03 -0.05 0.01 0.00 0.00 0.00 62 1 0.02 -0.01 0.00 -0.11 0.08 0.00 0.00 0.00 0.00 63 1 -0.01 0.00 -0.03 0.02 0.04 0.22 0.00 0.00 0.01 64 1 0.00 -0.03 0.02 -0.01 0.10 -0.10 0.00 0.00 -0.01 65 6 -0.01 0.01 -0.01 0.03 -0.05 0.03 0.00 0.00 0.00 66 1 -0.01 0.02 0.03 0.13 -0.06 -0.12 0.00 0.00 0.00 67 1 0.02 -0.03 0.02 -0.08 0.11 -0.11 0.00 0.00 0.00 68 1 0.01 -0.02 -0.01 -0.07 0.15 0.03 0.00 0.00 0.00 69 6 -0.07 -0.02 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 70 1 0.15 0.08 -0.05 0.02 0.00 -0.01 0.01 0.01 0.00 71 1 -0.14 0.08 0.15 -0.02 0.01 0.01 0.00 0.01 -0.01 72 1 0.16 0.03 0.09 0.01 0.00 0.01 0.02 -0.01 -0.01 73 6 -0.07 -0.02 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 74 1 0.01 -0.01 -0.23 0.01 0.00 -0.03 -0.01 0.01 0.00 75 1 0.09 0.09 0.13 0.00 0.00 0.01 0.01 0.01 -0.01 76 1 0.18 0.02 0.00 0.02 0.00 0.00 0.01 0.00 0.02 77 6 0.00 0.01 0.00 0.02 -0.03 0.01 0.00 0.00 0.00 78 1 0.00 0.01 -0.01 0.01 -0.10 0.05 0.00 0.00 0.00 79 1 -0.01 0.02 0.00 0.01 -0.09 0.02 0.00 0.00 0.00 80 1 -0.01 0.01 0.00 0.03 -0.06 0.04 0.00 0.00 0.00 81 6 -0.04 -0.02 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 82 1 -0.08 -0.04 -0.04 -0.01 0.00 0.00 -0.01 -0.01 0.00 83 1 -0.09 -0.07 -0.04 -0.01 -0.01 0.00 0.00 0.02 -0.01 84 1 -0.07 -0.06 0.00 -0.01 -0.01 0.00 0.00 0.02 0.00 85 1 -0.03 0.03 0.01 0.04 -0.02 0.01 -0.07 0.04 -0.02 86 1 0.09 -0.01 0.04 -0.14 0.01 -0.07 0.14 -0.03 0.06 87 1 0.00 0.01 0.01 -0.02 0.01 -0.01 0.00 0.00 -0.01 154 155 156 A A A Frequencies -- 1284.1479 1286.7996 1296.6843 Red. masses -- 1.3624 1.5091 2.0937 Frc consts -- 1.3237 1.4723 2.0742 IR Inten -- 16.1538 212.1479 113.0921 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.02 -0.01 0.00 0.00 0.00 0.00 -0.06 0.01 -0.01 4 8 -0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 5 7 0.01 0.01 -0.01 0.00 0.00 0.01 0.02 0.01 0.01 6 7 -0.01 0.01 0.01 -0.01 0.00 0.01 0.00 0.00 0.01 7 6 -0.03 0.00 -0.01 0.01 0.00 0.00 0.11 0.01 0.03 8 6 0.00 0.01 0.00 0.01 -0.01 0.00 0.06 -0.10 0.03 9 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 -0.08 0.01 10 1 0.04 -0.04 0.02 -0.04 0.05 -0.02 -0.38 0.45 -0.17 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 12 6 0.01 -0.01 0.00 0.00 0.00 0.00 -0.05 -0.01 -0.02 13 1 0.07 0.00 0.02 0.05 0.00 0.01 0.21 0.03 0.07 14 6 -0.02 0.01 -0.01 -0.02 0.00 -0.01 -0.04 -0.03 -0.02 15 6 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.02 0.00 16 1 0.02 0.00 -0.02 0.03 0.01 0.01 0.16 0.07 0.05 17 6 -0.02 -0.03 0.05 0.00 0.00 -0.01 -0.01 -0.01 -0.01 18 1 -0.12 0.26 0.09 -0.12 0.01 -0.01 -0.14 0.08 0.00 19 6 -0.01 -0.02 0.02 0.00 0.01 0.02 0.00 0.00 0.02 20 1 -0.10 -0.21 -0.04 -0.03 -0.06 -0.02 -0.03 -0.04 -0.02 21 1 0.23 0.47 0.08 0.03 0.01 0.02 0.06 0.04 0.03 22 6 -0.01 0.01 -0.09 0.00 -0.01 -0.01 -0.01 0.00 -0.01 23 1 0.20 -0.12 -0.08 -0.10 -0.03 -0.02 -0.10 -0.04 -0.02 24 1 -0.01 0.05 0.08 0.09 0.01 0.00 0.13 0.03 0.02 25 6 0.01 -0.01 0.08 0.01 0.01 -0.01 0.01 0.00 -0.01 26 1 0.11 -0.02 -0.08 0.04 -0.03 -0.01 0.03 -0.02 -0.01 27 1 -0.30 0.14 0.07 -0.03 0.08 -0.01 -0.04 0.08 0.00 28 6 -0.01 -0.03 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.01 29 1 -0.05 -0.15 -0.01 0.01 0.07 -0.01 -0.01 0.04 -0.02 30 1 0.16 0.45 0.06 0.02 -0.05 0.01 0.02 -0.02 0.01 31 6 0.01 -0.02 -0.07 0.01 0.00 -0.01 0.02 0.00 -0.01 32 1 0.17 0.18 -0.04 -0.08 0.09 0.00 -0.06 0.06 -0.01 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 -0.02 0.03 0.01 0.01 -0.01 0.02 0.00 0.00 0.01 35 6 0.02 -0.02 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 36 6 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 37 1 -0.06 0.06 -0.04 0.05 -0.04 0.03 0.02 -0.02 0.01 38 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 40 1 0.02 0.00 0.01 0.02 0.00 0.01 -0.06 -0.01 -0.03 41 6 -0.01 0.01 0.00 0.00 0.01 0.00 0.01 0.01 0.00 42 6 0.01 0.00 0.01 -0.02 0.00 -0.01 0.00 -0.01 0.00 43 8 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 -0.01 44 1 0.01 0.04 0.00 -0.01 -0.02 0.00 0.00 -0.01 0.00 45 1 0.01 0.03 0.00 0.02 0.05 0.00 0.08 0.27 0.00 46 6 0.00 0.00 0.00 0.05 -0.08 0.06 0.00 0.02 -0.01 47 6 0.00 0.00 0.00 -0.02 0.09 -0.06 0.00 -0.02 0.01 48 6 0.00 0.00 0.00 -0.08 0.04 -0.03 0.01 -0.01 0.01 49 6 0.00 0.00 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.03 0.01 0.01 -0.01 0.00 0.00 52 1 0.00 0.00 0.00 -0.06 -0.08 -0.02 0.01 0.02 0.00 53 6 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 0.01 0.00 54 1 0.01 0.00 0.00 0.10 -0.05 0.04 -0.02 0.01 -0.01 55 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 56 1 -0.01 0.00 0.00 0.03 0.01 0.01 0.02 0.00 0.01 57 1 0.00 0.00 0.00 0.17 0.14 0.03 -0.03 -0.02 0.00 58 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 59 6 0.01 -0.01 0.01 -0.02 0.02 -0.01 -0.01 -0.01 0.00 60 6 -0.01 -0.01 0.00 -0.01 0.01 0.00 -0.02 0.19 -0.03 61 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 62 1 0.01 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 63 1 0.00 0.00 -0.02 -0.01 0.01 0.05 -0.01 0.00 0.00 64 1 0.00 -0.01 0.01 -0.02 0.00 -0.05 0.00 -0.02 0.01 65 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 66 1 -0.01 0.00 0.01 0.01 -0.01 -0.02 -0.01 -0.01 0.00 67 1 0.01 -0.01 0.01 0.00 0.01 -0.03 0.00 0.01 0.00 68 1 0.01 -0.01 0.00 -0.01 0.02 0.01 -0.01 -0.01 0.00 69 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.05 0.01 70 1 -0.02 -0.01 0.00 0.00 0.00 0.00 0.06 0.14 0.01 71 1 0.01 -0.01 -0.01 0.00 0.00 -0.01 -0.06 0.09 -0.06 72 1 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.19 -0.05 -0.09 73 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 74 1 0.00 0.00 0.02 0.00 0.01 0.01 -0.08 0.10 -0.04 75 1 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.05 0.13 -0.04 76 1 -0.02 0.00 -0.01 -0.01 0.00 0.01 0.06 0.01 0.18 77 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.00 0.01 0.00 0.00 -0.02 0.01 -0.01 0.00 -0.01 79 1 0.00 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 80 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 81 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.01 82 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.08 -0.01 83 1 0.01 0.00 0.01 0.01 0.01 0.00 0.02 0.15 -0.09 84 1 0.01 0.00 0.00 0.00 0.02 0.00 -0.04 0.17 0.03 85 1 0.00 0.00 0.00 -0.38 0.17 -0.13 0.08 -0.03 0.04 86 1 -0.01 0.00 0.00 0.69 -0.18 0.29 -0.14 0.04 -0.06 87 1 0.00 0.00 0.00 0.02 0.01 -0.07 -0.01 0.00 0.02 157 158 159 A A A Frequencies -- 1308.3514 1325.3334 1335.0313 Red. masses -- 2.3813 3.2050 1.4014 Frc consts -- 2.4016 3.3169 1.4716 IR Inten -- 39.8178 291.1979 27.8236 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.01 0.00 0.00 0.12 -0.05 0.03 -0.02 0.01 -0.01 4 8 0.01 -0.02 0.01 0.02 -0.01 0.01 0.02 -0.01 0.01 5 7 0.00 0.00 0.00 -0.03 -0.02 -0.01 0.01 0.00 -0.01 6 7 0.00 0.02 0.00 0.00 0.00 -0.01 0.01 0.01 -0.02 7 6 0.01 0.00 0.00 -0.18 0.12 -0.06 0.03 -0.04 0.01 8 6 0.01 -0.01 0.00 -0.09 -0.15 -0.01 0.04 0.03 0.01 9 6 0.00 -0.01 0.00 0.08 -0.01 0.02 -0.02 0.01 -0.01 10 1 -0.04 0.05 -0.02 0.16 -0.11 0.05 -0.05 0.04 -0.01 11 6 0.00 0.00 0.00 -0.05 0.05 -0.02 0.00 -0.02 0.00 12 6 -0.01 0.00 0.00 0.03 -0.05 0.01 0.01 0.01 0.00 13 1 0.01 0.00 0.00 0.06 -0.04 0.02 0.00 0.01 0.00 14 6 0.00 -0.01 0.00 0.07 0.11 0.03 -0.02 0.00 -0.01 15 6 0.00 0.00 0.00 0.01 -0.05 0.00 0.00 0.01 0.00 16 1 0.02 0.01 0.01 -0.39 -0.17 -0.11 0.10 0.03 0.01 17 6 0.00 0.00 0.00 -0.01 0.04 0.03 -0.06 0.01 0.04 18 1 0.01 0.01 0.00 0.10 -0.34 -0.02 0.36 -0.16 0.03 19 6 0.00 0.00 0.00 0.02 0.05 -0.03 0.02 0.02 -0.01 20 1 0.01 0.01 0.00 -0.07 -0.26 0.00 -0.10 -0.38 0.00 21 1 -0.01 -0.01 0.00 -0.07 -0.01 -0.04 0.08 0.22 0.02 22 6 0.00 0.00 0.00 0.01 -0.02 0.01 -0.02 -0.02 -0.02 23 1 0.00 0.01 0.00 0.12 0.03 0.01 -0.06 -0.04 -0.03 24 1 0.00 0.00 0.00 -0.14 -0.06 -0.06 0.19 0.00 -0.03 25 6 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.03 -0.01 26 1 -0.02 0.03 0.00 0.02 0.01 -0.02 0.12 -0.07 -0.05 27 1 0.02 -0.02 0.00 0.01 -0.05 0.00 0.00 0.06 -0.01 28 6 0.00 0.00 0.00 0.00 -0.02 -0.02 0.01 -0.04 -0.02 29 1 0.00 0.00 0.00 0.08 0.14 0.05 0.19 0.42 0.10 30 1 0.00 0.01 0.00 -0.03 0.03 -0.01 -0.09 -0.19 -0.03 31 6 0.00 -0.01 0.00 -0.04 0.00 0.02 -0.08 0.03 0.04 32 1 0.01 0.01 0.00 0.22 0.00 0.03 0.45 -0.16 0.04 33 6 0.00 -0.01 0.00 0.01 0.01 0.00 0.01 0.01 0.00 34 1 -0.02 0.03 -0.02 -0.01 0.04 -0.01 0.00 0.03 -0.02 35 6 0.02 0.00 0.01 0.00 -0.03 0.00 -0.02 -0.03 0.00 36 6 0.01 -0.07 0.01 0.01 0.00 0.01 0.02 -0.01 0.01 37 1 -0.21 0.18 -0.12 0.00 0.01 0.00 0.01 -0.01 0.01 38 6 0.03 0.04 0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 39 6 -0.05 -0.03 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 40 1 0.61 0.15 0.24 0.07 0.01 0.03 0.07 0.01 0.03 41 6 -0.12 -0.12 -0.03 0.00 0.02 0.00 0.01 0.01 0.00 42 6 -0.01 0.11 -0.02 -0.03 0.01 -0.02 -0.03 0.03 -0.02 43 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 44 1 0.05 0.09 0.01 0.00 0.02 0.00 -0.01 0.00 0.00 45 1 0.01 0.02 0.00 -0.08 -0.05 -0.02 0.02 0.04 0.00 46 6 0.01 -0.01 0.01 0.00 -0.01 0.01 0.01 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 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 52 1 0.00 0.00 0.00 -0.01 -0.02 0.00 0.01 0.01 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 54 1 -0.02 0.01 -0.01 0.02 -0.01 0.00 -0.01 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 56 1 0.01 0.00 0.00 -0.03 0.00 -0.01 0.03 -0.01 0.01 57 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 58 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 59 6 0.14 0.18 0.04 -0.01 -0.01 0.00 -0.01 -0.01 0.00 60 6 0.00 0.02 0.00 0.02 0.18 -0.02 -0.01 -0.03 0.00 61 6 -0.04 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.06 0.00 -0.17 0.00 0.00 0.00 0.00 0.01 0.00 63 1 0.15 0.07 0.06 -0.01 0.00 0.01 -0.01 -0.01 -0.01 64 1 0.06 0.16 0.03 0.00 -0.02 0.00 -0.01 -0.01 -0.01 65 6 -0.03 -0.06 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 66 1 0.16 0.04 0.05 -0.01 -0.01 -0.01 -0.02 -0.01 0.00 67 1 -0.17 0.10 0.06 -0.01 0.01 0.00 0.00 0.00 -0.01 68 1 0.11 0.17 -0.05 -0.01 -0.01 0.00 -0.02 -0.01 0.00 69 6 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 70 1 0.01 0.01 0.00 0.01 0.17 0.01 0.00 -0.03 0.00 71 1 -0.01 0.00 0.00 -0.10 0.15 -0.01 0.02 -0.03 -0.01 72 1 0.04 0.00 -0.01 0.10 -0.04 -0.03 -0.01 0.01 0.00 73 6 0.00 0.00 0.00 0.00 -0.05 0.02 0.00 0.01 0.00 74 1 0.00 0.01 -0.01 -0.07 0.13 -0.12 0.01 -0.02 0.03 75 1 0.00 0.00 -0.01 0.02 0.14 -0.08 0.00 -0.02 0.02 76 1 0.01 0.00 0.02 0.04 -0.02 0.08 -0.01 0.00 -0.01 77 6 -0.05 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.11 0.12 0.12 0.00 0.00 0.00 -0.01 0.00 -0.01 79 1 0.16 0.10 -0.05 0.00 0.00 0.00 -0.01 0.00 0.00 80 1 0.01 -0.12 0.05 -0.01 0.01 -0.01 -0.01 0.02 -0.01 81 6 0.00 -0.01 0.00 0.01 -0.04 0.01 0.00 0.00 0.00 82 1 -0.01 -0.01 0.00 -0.16 -0.07 -0.03 0.03 0.01 0.01 83 1 0.00 0.02 -0.01 -0.02 0.07 -0.09 0.01 0.00 0.01 84 1 -0.01 0.02 0.00 -0.08 0.09 0.03 0.02 0.00 0.00 85 1 -0.02 0.01 0.00 -0.03 0.00 -0.03 0.01 0.00 0.01 86 1 0.00 -0.01 0.00 0.05 -0.02 0.01 -0.01 0.01 -0.01 87 1 -0.01 0.01 0.00 0.01 0.00 -0.01 -0.01 0.01 0.00 160 161 162 A A A Frequencies -- 1338.5840 1344.1929 1354.4988 Red. masses -- 2.2801 1.6108 1.8774 Frc consts -- 2.4071 1.7148 2.0294 IR Inten -- 80.2171 67.2940 71.4106 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.02 -0.01 0.01 0.03 -0.01 0.01 0.01 0.00 0.00 4 8 -0.09 0.03 -0.06 0.04 -0.02 0.03 0.01 0.00 0.01 5 7 0.01 0.00 -0.02 0.01 0.01 -0.02 0.01 0.01 -0.01 6 7 0.03 -0.03 -0.01 0.00 0.00 -0.01 -0.02 0.02 0.01 7 6 -0.03 0.01 -0.01 -0.03 0.04 -0.01 0.01 0.03 0.00 8 6 -0.02 -0.02 0.00 -0.05 -0.01 -0.01 -0.05 0.00 -0.01 9 6 0.01 0.00 0.00 0.02 0.00 0.01 0.02 0.00 0.01 10 1 0.04 -0.04 0.02 0.07 -0.06 0.03 0.05 -0.04 0.02 11 6 0.00 0.00 0.00 0.01 0.01 0.00 0.02 0.02 0.01 12 6 0.01 -0.01 0.00 -0.01 -0.02 0.00 -0.02 -0.01 -0.01 13 1 0.05 -0.01 0.02 0.08 -0.01 0.03 0.06 0.00 0.02 14 6 0.00 0.02 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 15 6 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 16 1 -0.04 -0.01 -0.03 -0.03 -0.01 -0.04 0.08 0.03 0.00 17 6 -0.03 -0.02 0.01 -0.02 -0.06 -0.01 -0.01 -0.04 -0.02 18 1 0.25 0.18 0.05 0.29 0.52 0.08 0.24 0.32 0.03 19 6 0.00 -0.02 0.02 -0.02 -0.07 0.04 -0.01 -0.04 0.02 20 1 -0.01 -0.03 0.00 0.10 0.32 0.02 0.07 0.22 0.01 21 1 0.12 0.20 0.04 0.14 0.16 0.06 0.03 0.00 0.02 22 6 0.00 0.00 -0.03 -0.01 0.02 -0.01 -0.01 0.01 0.02 23 1 -0.12 -0.08 -0.04 -0.23 -0.06 -0.03 -0.18 0.03 0.02 24 1 0.14 0.03 0.01 0.24 0.09 0.07 0.18 0.05 0.06 25 6 -0.02 0.01 -0.03 -0.01 0.00 -0.03 0.02 0.01 -0.01 26 1 0.16 -0.25 0.01 0.06 -0.13 0.02 -0.13 0.22 -0.03 27 1 -0.08 0.18 0.00 0.01 0.10 -0.02 0.18 -0.15 -0.02 28 6 0.03 0.04 0.04 0.02 0.04 0.03 -0.03 -0.05 -0.04 29 1 -0.01 -0.06 0.00 -0.04 -0.12 -0.01 0.11 0.29 0.05 30 1 -0.04 -0.29 -0.01 -0.05 -0.28 -0.02 -0.03 0.11 -0.02 31 6 -0.02 0.06 0.02 0.01 0.02 0.02 -0.01 -0.04 0.02 32 1 0.00 -0.42 -0.04 -0.09 -0.21 -0.01 0.08 0.45 0.08 33 6 -0.03 -0.02 -0.01 0.00 0.01 0.00 0.03 0.01 0.01 34 1 0.06 -0.17 0.02 -0.03 0.06 -0.02 -0.02 0.08 0.00 35 6 -0.01 0.08 -0.01 0.00 -0.02 0.00 -0.01 -0.05 0.00 36 6 -0.03 0.00 -0.02 0.01 0.02 0.00 0.02 -0.03 0.01 37 1 0.00 -0.05 0.01 0.05 -0.03 0.02 -0.06 0.06 -0.03 38 6 0.03 0.01 0.01 -0.01 -0.02 0.00 -0.01 0.03 -0.01 39 6 -0.04 0.04 -0.03 0.03 -0.02 0.02 -0.02 0.00 -0.01 40 1 -0.35 -0.03 -0.16 0.19 0.02 0.09 -0.01 0.00 -0.01 41 6 0.03 -0.12 0.03 -0.04 0.06 -0.03 0.04 -0.01 0.02 42 6 0.15 -0.02 0.09 -0.07 0.00 -0.04 -0.02 0.03 -0.01 43 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 44 1 0.00 -0.10 0.01 0.01 0.04 0.00 -0.02 0.02 -0.01 45 1 0.00 -0.01 0.00 0.00 -0.03 0.00 0.01 -0.03 0.00 46 6 -0.03 -0.01 -0.01 0.02 0.01 0.01 -0.04 -0.02 -0.01 47 6 0.01 0.01 0.01 -0.01 0.00 -0.01 0.02 0.00 0.01 48 6 0.01 0.07 -0.01 -0.01 -0.05 0.01 0.02 0.13 -0.02 49 6 -0.02 -0.02 0.00 0.01 0.01 0.00 -0.03 -0.04 0.00 50 6 0.03 -0.01 0.01 -0.03 0.01 -0.01 0.07 -0.02 0.03 51 6 0.04 -0.02 0.01 -0.03 0.02 -0.01 0.08 -0.04 0.03 52 1 -0.05 -0.05 0.00 0.04 0.04 0.01 -0.10 -0.11 -0.03 53 6 -0.03 -0.03 0.00 0.02 0.02 0.00 -0.07 -0.06 -0.01 54 1 0.07 -0.03 0.02 -0.04 0.01 -0.01 0.05 -0.02 0.02 55 6 -0.01 0.03 -0.01 0.01 -0.02 0.01 -0.02 0.06 -0.01 56 1 -0.12 0.02 -0.04 0.10 -0.02 0.03 -0.23 0.03 -0.08 57 1 0.05 0.05 0.01 -0.03 -0.04 0.00 0.07 0.09 0.01 58 1 0.00 -0.03 0.01 0.00 0.02 0.00 0.01 -0.05 0.01 59 6 0.02 0.06 0.00 0.00 -0.03 0.01 -0.02 0.00 -0.01 60 6 0.00 0.02 0.00 0.01 0.01 0.00 0.02 0.00 0.00 61 6 -0.01 -0.02 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 62 1 -0.01 -0.02 0.02 0.01 0.01 -0.02 -0.01 0.02 0.00 63 1 0.06 0.06 0.08 -0.02 -0.02 -0.04 -0.02 -0.01 0.00 64 1 0.05 0.05 0.05 -0.02 -0.02 -0.02 0.00 -0.01 0.01 65 6 -0.02 -0.02 0.00 0.01 0.01 0.00 0.01 0.00 0.00 66 1 0.09 0.02 -0.02 -0.04 0.00 0.01 -0.01 -0.01 0.00 67 1 -0.02 0.00 -0.01 0.01 0.00 0.01 0.00 0.01 0.00 68 1 0.06 0.04 -0.02 -0.02 -0.02 0.01 -0.02 0.00 0.00 69 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 70 1 -0.01 0.02 0.00 0.00 0.02 0.00 0.01 0.01 0.00 71 1 -0.02 0.02 0.01 -0.02 0.02 0.01 -0.01 0.01 0.01 72 1 0.01 -0.01 0.00 0.01 0.00 0.01 0.01 0.00 0.01 73 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 74 1 0.00 0.01 -0.02 0.00 0.01 -0.02 0.00 0.00 -0.01 75 1 -0.01 0.01 -0.02 0.00 0.02 -0.01 0.00 0.01 0.00 76 1 0.00 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 77 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 78 1 0.01 -0.03 0.04 0.00 0.03 -0.02 -0.01 -0.02 -0.01 79 1 0.03 -0.03 -0.01 0.00 0.03 0.00 -0.01 -0.02 0.01 80 1 0.05 -0.07 0.05 -0.03 0.03 -0.02 0.00 0.01 0.00 81 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 1 -0.03 -0.01 -0.01 -0.03 -0.01 -0.01 -0.01 0.00 -0.01 83 1 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.02 0.00 84 1 -0.01 0.00 0.00 -0.02 -0.01 0.00 -0.01 -0.02 0.00 85 1 -0.02 0.00 -0.01 0.01 0.00 0.00 -0.01 -0.01 0.00 86 1 -0.02 -0.01 0.02 0.05 0.00 0.00 -0.19 0.00 -0.06 87 1 0.04 -0.04 0.01 -0.02 0.03 -0.01 0.04 -0.05 0.02 163 164 165 A A A Frequencies -- 1357.3230 1363.1418 1369.0243 Red. masses -- 2.6998 2.8990 2.3949 Frc consts -- 2.9305 3.1738 2.6446 IR Inten -- 36.6751 132.1690 149.2297 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.02 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 8 0.05 -0.02 0.03 0.00 0.00 0.00 -0.03 0.01 -0.02 5 7 -0.01 0.00 0.01 0.01 -0.02 -0.02 0.01 0.00 -0.01 6 7 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.02 -0.01 0.02 7 6 0.00 -0.03 0.00 -0.09 -0.11 -0.01 -0.01 0.00 0.00 8 6 0.06 0.01 0.02 0.23 -0.01 0.07 0.00 0.00 0.00 9 6 -0.02 0.00 -0.01 -0.09 0.03 -0.03 0.00 0.00 0.00 10 1 -0.07 0.06 -0.02 -0.22 0.18 -0.06 0.01 -0.01 0.00 11 6 -0.02 -0.02 -0.01 -0.11 -0.09 -0.03 0.00 0.00 0.00 12 6 0.02 0.02 0.01 0.13 0.05 0.04 0.01 0.00 0.00 13 1 -0.07 0.01 -0.03 -0.21 0.01 -0.09 0.02 0.00 0.01 14 6 0.01 0.02 0.00 0.04 0.15 0.01 0.00 0.01 0.00 15 6 0.00 0.00 0.00 -0.01 -0.04 -0.01 0.00 0.00 0.00 16 1 -0.06 -0.02 0.00 -0.52 -0.19 -0.15 0.00 0.00 -0.01 17 6 0.01 0.02 0.01 0.00 -0.04 -0.02 -0.03 -0.01 -0.01 18 1 -0.13 -0.17 -0.01 0.19 0.34 0.04 0.28 0.11 0.01 19 6 0.00 0.01 -0.01 -0.01 -0.01 0.02 0.01 0.01 0.01 20 1 -0.04 -0.12 0.00 0.05 0.19 -0.01 -0.02 -0.03 -0.02 21 1 0.00 0.03 -0.01 -0.01 -0.06 0.01 -0.02 -0.04 0.00 22 6 0.01 0.00 -0.02 0.02 0.01 0.01 0.01 0.00 0.01 23 1 0.10 -0.03 -0.01 -0.16 0.01 0.01 -0.13 0.02 0.01 24 1 -0.08 -0.02 -0.03 -0.03 0.01 0.04 0.03 0.00 0.01 25 6 -0.02 -0.01 0.00 0.00 -0.01 -0.01 0.02 0.01 0.00 26 1 0.10 -0.18 0.02 -0.08 0.08 0.01 -0.09 0.17 -0.03 27 1 -0.12 0.12 0.01 0.08 -0.06 -0.01 0.13 -0.13 -0.02 28 6 0.03 0.05 0.03 -0.01 0.00 -0.01 -0.03 -0.06 -0.04 29 1 -0.08 -0.22 -0.03 0.00 0.00 0.00 0.12 0.32 0.06 30 1 0.00 -0.15 0.00 -0.01 0.01 -0.01 0.02 0.17 -0.01 31 6 0.00 0.02 -0.01 0.01 -0.01 0.01 -0.01 -0.01 0.01 32 1 -0.03 -0.33 -0.05 -0.07 0.15 0.02 0.01 0.41 0.06 33 6 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.03 -0.07 -0.01 34 1 0.04 -0.08 0.01 -0.03 0.07 -0.01 0.13 -0.33 0.10 35 6 0.01 0.04 0.00 0.00 -0.02 0.00 0.04 0.15 0.01 36 6 -0.01 0.06 -0.01 0.01 -0.02 0.01 -0.07 0.09 -0.04 37 1 0.14 -0.10 0.07 -0.04 0.04 -0.02 0.13 -0.13 0.07 38 6 0.01 -0.07 0.01 -0.01 0.02 -0.01 0.03 -0.09 0.03 39 6 0.06 -0.04 0.03 -0.01 0.01 -0.01 0.06 -0.01 0.03 40 1 0.33 0.03 0.17 -0.06 0.00 -0.03 0.06 -0.01 0.05 41 6 -0.11 0.11 -0.07 0.03 -0.02 0.02 -0.12 0.04 -0.06 42 6 -0.07 -0.05 -0.03 0.00 0.02 0.00 0.06 -0.09 0.04 43 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 44 1 0.05 0.03 0.02 -0.01 0.01 -0.01 0.05 -0.06 0.03 45 1 -0.01 0.03 0.00 -0.06 0.11 -0.02 0.00 0.00 0.00 46 6 -0.05 -0.03 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 47 6 0.02 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.01 48 6 0.02 0.16 -0.02 0.00 -0.01 0.00 0.01 -0.01 0.00 49 6 -0.03 -0.04 -0.01 0.00 0.00 0.00 0.05 0.04 0.01 50 6 0.09 -0.03 0.03 0.00 0.00 0.00 -0.07 0.01 -0.02 51 6 0.09 -0.05 0.03 0.00 0.00 0.00 -0.04 0.01 -0.01 52 1 -0.15 -0.16 -0.02 0.02 0.02 0.00 -0.14 -0.17 -0.03 53 6 -0.08 -0.07 -0.01 0.00 0.00 0.00 0.03 0.03 0.00 54 1 0.08 -0.02 0.03 -0.02 0.01 -0.01 0.22 -0.07 0.07 55 6 -0.02 0.07 -0.02 0.00 0.00 0.00 0.02 -0.07 0.01 56 1 -0.30 0.04 -0.10 0.02 0.00 0.01 -0.06 0.01 -0.02 57 1 0.09 0.11 0.01 -0.01 -0.01 0.00 0.05 0.05 0.01 58 1 0.00 -0.04 0.01 0.00 -0.01 0.00 -0.04 0.17 -0.03 59 6 0.04 -0.04 0.02 -0.01 0.00 -0.01 0.06 0.00 0.03 60 6 -0.02 0.00 0.00 -0.08 0.02 -0.02 0.00 0.00 0.00 61 6 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 62 1 0.01 0.01 -0.05 -0.01 0.00 0.01 0.03 -0.04 0.02 63 1 -0.03 -0.04 -0.09 0.00 0.00 0.01 0.04 0.03 -0.01 64 1 -0.02 -0.03 -0.01 0.00 0.01 0.00 0.02 0.00 0.03 65 6 0.00 0.01 -0.01 0.00 0.00 0.00 -0.02 0.01 0.00 66 1 -0.05 0.01 0.04 -0.01 -0.01 -0.01 0.04 0.03 0.02 67 1 0.00 0.00 0.04 -0.01 0.02 -0.01 0.02 -0.04 0.03 68 1 -0.03 -0.03 0.00 0.00 0.00 0.00 0.04 -0.02 -0.01 69 6 0.00 0.00 0.00 0.02 0.01 0.01 0.00 0.00 0.00 70 1 0.00 -0.01 0.00 -0.01 -0.04 0.01 -0.01 0.00 0.00 71 1 0.02 -0.02 -0.01 0.03 0.00 -0.05 0.00 0.00 0.01 72 1 0.00 0.00 -0.01 -0.04 -0.02 -0.05 0.01 0.00 0.00 73 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.03 -0.02 0.03 0.06 0.00 0.00 -0.01 75 1 0.01 -0.01 0.01 -0.01 -0.03 -0.01 -0.01 0.00 -0.01 76 1 -0.01 0.00 0.01 -0.06 0.00 0.03 0.00 0.00 0.00 77 6 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 78 1 0.02 0.10 -0.03 -0.01 -0.02 0.00 0.03 0.08 0.01 79 1 0.02 0.10 -0.01 -0.01 -0.03 0.00 0.04 0.07 -0.02 80 1 -0.06 0.06 -0.04 0.01 -0.01 0.01 -0.02 0.00 0.00 81 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 82 1 0.03 0.00 0.01 0.06 -0.01 0.03 -0.01 0.00 0.00 83 1 0.02 0.03 0.01 0.06 0.12 0.00 0.00 0.00 0.00 84 1 0.02 0.03 0.00 0.06 0.13 0.00 -0.01 0.00 0.00 85 1 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 86 1 -0.23 -0.01 -0.08 0.01 0.00 0.00 0.04 0.00 0.02 87 1 0.05 -0.06 0.02 0.00 0.00 0.00 0.01 0.00 0.00 166 167 168 A A A Frequencies -- 1369.7840 1379.8674 1388.5045 Red. masses -- 1.6027 1.4300 1.5026 Frc consts -- 1.7718 1.6043 1.7068 IR Inten -- 26.6915 3.3265 19.1171 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 6 7 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 7 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 9 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 10 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 11 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 12 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.01 0.00 13 1 -0.01 0.00 0.00 -0.05 -0.01 -0.02 -0.09 -0.01 -0.03 14 6 0.00 -0.01 0.00 0.01 0.02 0.00 0.02 0.01 0.01 15 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.02 -0.01 16 1 -0.01 0.00 0.00 0.08 0.00 0.02 0.11 0.01 0.05 17 6 0.02 0.00 0.00 0.00 0.03 -0.01 0.00 0.11 0.02 18 1 -0.11 -0.01 0.00 0.00 -0.07 -0.03 0.00 -0.49 -0.06 19 6 0.00 0.00 0.00 0.02 -0.02 0.00 -0.05 -0.13 -0.03 20 1 0.01 0.03 0.01 0.11 0.13 0.07 0.11 0.17 0.10 21 1 0.01 0.01 0.00 -0.02 -0.07 -0.01 0.25 0.51 0.06 22 6 0.00 0.00 0.00 -0.12 -0.05 0.00 0.06 0.04 0.01 23 1 0.02 -0.01 0.00 0.33 0.08 0.03 -0.38 -0.11 -0.03 24 1 -0.01 0.00 0.00 0.54 0.05 -0.01 0.09 0.05 0.01 25 6 0.00 0.00 0.00 -0.06 0.11 0.02 -0.02 0.01 -0.01 26 1 0.02 -0.04 0.01 0.37 -0.35 -0.08 -0.09 0.11 0.00 27 1 -0.03 0.03 0.00 0.24 -0.31 -0.02 0.17 -0.14 -0.01 28 6 0.01 0.02 0.01 0.02 -0.01 -0.01 -0.02 -0.03 0.00 29 1 -0.03 -0.09 -0.02 -0.01 -0.17 0.04 -0.02 0.00 -0.03 30 1 -0.01 -0.05 0.00 0.05 0.11 0.02 0.04 0.17 0.02 31 6 0.00 0.00 0.00 0.00 -0.02 -0.01 0.04 0.01 0.01 32 1 0.00 -0.12 -0.02 -0.06 0.12 0.00 -0.16 -0.12 -0.01 33 6 0.01 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 34 1 -0.04 0.11 -0.03 0.04 -0.05 0.02 0.00 0.01 -0.01 35 6 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.04 0.05 -0.02 -0.02 0.02 -0.01 0.00 0.00 0.00 38 6 -0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 39 6 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 1 -0.02 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 41 6 0.04 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.02 0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.02 0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 -0.02 -0.02 0.00 -0.03 -0.03 -0.01 46 6 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.09 0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 50 6 -0.10 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 51 6 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 1 -0.38 -0.43 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.46 -0.14 0.15 0.01 0.00 0.00 0.00 0.00 0.00 55 6 0.02 -0.11 0.02 0.00 0.00 0.00 0.00 0.00 0.00 56 1 -0.28 0.05 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 57 1 0.16 0.17 0.03 0.00 0.00 0.00 0.00 0.00 0.00 58 1 -0.09 0.34 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 59 6 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.02 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.01 63 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 1 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 76 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 1 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 80 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 1 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 84 1 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 85 1 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 -0.11 0.00 -0.03 0.01 0.00 0.00 0.01 0.00 0.00 87 1 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 169 170 171 A A A Frequencies -- 1392.0702 1395.2608 1395.7016 Red. masses -- 1.2592 1.2950 1.4552 Frc consts -- 1.4378 1.4854 1.6702 IR Inten -- 16.6654 40.3095 44.6087 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 4 8 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 5 7 0.00 0.00 0.00 -0.02 0.01 0.00 -0.03 0.02 -0.01 6 7 0.00 0.00 0.00 -0.01 0.01 0.00 -0.02 0.01 0.00 7 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 8 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 -0.02 0.00 9 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 10 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 -0.03 0.01 11 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 12 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.01 13 1 0.00 0.00 0.00 -0.05 -0.01 -0.01 -0.07 -0.01 -0.02 14 6 0.00 0.00 0.00 0.01 0.01 0.00 0.02 0.03 0.01 15 6 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.04 -0.01 16 1 0.01 0.00 0.00 0.13 0.02 0.03 0.25 0.03 0.06 17 6 0.00 0.00 0.00 -0.01 0.02 0.00 -0.03 0.05 0.00 18 1 0.00 -0.01 0.00 0.11 -0.08 -0.01 0.26 -0.18 -0.03 19 6 0.00 0.00 0.00 0.01 -0.02 -0.01 0.01 -0.03 -0.02 20 1 0.00 0.00 0.00 0.02 0.03 0.00 0.05 0.06 0.01 21 1 0.00 0.00 0.00 -0.02 0.04 0.00 -0.04 0.09 0.00 22 6 0.00 0.00 0.00 -0.03 0.01 0.00 -0.05 0.02 -0.01 23 1 0.01 0.00 0.00 0.12 -0.01 0.00 0.26 -0.03 0.01 24 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.03 0.03 -0.01 25 6 0.00 0.00 0.00 0.03 -0.03 0.00 0.05 -0.07 -0.01 26 1 0.00 0.00 0.00 -0.02 0.02 0.00 -0.05 0.05 0.00 27 1 -0.01 0.02 0.00 -0.12 0.16 0.01 -0.24 0.31 0.02 28 6 0.00 0.01 0.00 0.00 0.04 0.00 -0.01 0.08 0.01 29 1 0.00 -0.01 0.00 -0.02 -0.04 0.02 -0.03 -0.07 0.04 30 1 0.00 -0.03 0.00 -0.02 -0.18 -0.03 -0.02 -0.35 -0.05 31 6 0.00 0.00 0.00 0.01 -0.03 0.01 0.03 -0.07 0.02 32 1 0.01 0.01 0.00 -0.03 0.18 0.03 -0.09 0.37 0.07 33 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 34 1 0.00 0.01 0.00 0.01 -0.01 0.01 0.02 -0.03 0.03 35 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.01 0.01 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 37 1 0.00 0.00 0.00 -0.02 0.02 -0.01 -0.05 0.04 -0.03 38 6 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 39 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 40 1 0.04 0.00 0.01 0.01 0.00 0.00 -0.04 0.00 -0.01 41 6 -0.01 0.01 -0.01 0.00 0.01 0.00 0.01 -0.01 0.01 42 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 45 1 0.00 0.00 0.00 -0.02 -0.02 0.00 -0.03 -0.05 -0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 57 1 0.00 0.00 0.00 0.01 0.01 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 0.00 59 6 0.00 -0.01 0.02 0.00 -0.01 0.01 0.00 0.01 -0.01 60 6 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.01 0.01 61 6 -0.03 -0.01 -0.12 -0.01 0.00 -0.04 0.01 0.00 0.03 62 1 0.01 -0.11 0.50 0.02 -0.05 0.19 -0.01 0.04 -0.13 63 1 0.03 0.24 0.38 0.03 0.09 0.13 -0.02 -0.06 -0.09 64 1 0.27 -0.01 0.36 0.09 0.00 0.13 -0.07 0.00 -0.09 65 6 0.03 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 66 1 -0.12 0.00 0.14 0.01 0.01 -0.01 0.00 0.00 -0.01 67 1 -0.08 0.07 0.14 0.02 -0.02 0.01 0.00 0.01 -0.02 68 1 -0.17 0.02 0.02 0.01 -0.02 0.00 0.01 0.01 0.00 69 6 0.02 -0.01 -0.02 -0.03 0.02 0.04 0.02 -0.01 -0.02 70 1 -0.11 0.07 0.02 0.18 -0.12 -0.03 -0.08 0.07 0.02 71 1 -0.05 0.09 0.09 0.08 -0.12 -0.16 -0.04 0.06 0.08 72 1 -0.10 0.01 0.11 0.12 -0.02 -0.18 -0.05 0.01 0.09 73 6 -0.01 0.00 -0.04 0.02 -0.01 0.10 -0.01 0.00 -0.05 74 1 -0.04 -0.04 0.16 0.08 0.13 -0.38 -0.05 -0.07 0.20 75 1 0.10 -0.04 0.15 -0.22 0.10 -0.34 0.12 -0.04 0.18 76 1 0.01 0.05 0.15 -0.05 -0.12 -0.38 0.04 0.07 0.21 77 6 -0.01 0.03 -0.02 -0.01 0.03 -0.01 0.00 -0.01 0.01 78 1 0.00 -0.10 0.09 -0.01 -0.08 0.06 0.00 0.03 -0.03 79 1 0.00 -0.14 -0.01 0.01 -0.11 -0.01 -0.01 0.04 0.01 80 1 0.07 -0.09 0.09 0.06 -0.07 0.05 -0.02 0.03 -0.02 81 6 0.00 0.00 0.00 0.02 0.01 0.01 -0.01 -0.01 -0.01 82 1 0.01 0.01 0.02 -0.09 -0.02 -0.06 0.04 0.01 0.03 83 1 0.02 0.01 0.02 -0.07 -0.06 -0.06 0.03 0.03 0.03 84 1 0.01 0.01 -0.01 -0.08 -0.07 0.03 0.04 0.04 -0.01 85 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 172 173 174 A A A Frequencies -- 1400.4861 1401.1918 1403.6291 Red. masses -- 1.2635 1.5826 1.2561 Frc consts -- 1.4601 1.8307 1.4581 IR Inten -- 3.3248 47.3704 9.3555 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.01 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 -0.04 0.02 -0.01 0.00 0.00 0.00 7 6 0.02 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 8 6 0.02 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 9 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 -0.04 0.04 -0.02 -0.02 0.02 -0.01 -0.01 0.01 -0.01 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 14 6 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 16 1 0.02 0.00 0.00 -0.04 -0.01 -0.01 -0.01 0.00 0.00 17 6 -0.01 0.00 0.00 0.06 0.00 0.02 0.00 0.00 0.00 18 1 0.03 0.00 0.00 -0.27 0.01 0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.02 0.01 0.02 0.00 0.00 0.00 21 1 -0.01 -0.01 0.00 0.12 0.07 0.01 0.00 0.00 0.00 22 6 -0.01 0.00 0.00 0.07 0.01 0.00 0.00 0.00 0.00 23 1 0.03 0.01 0.00 -0.29 -0.06 -0.02 0.01 0.00 0.00 24 1 0.01 0.00 0.00 -0.13 -0.04 -0.03 0.01 0.00 0.00 25 6 0.01 0.00 0.00 -0.07 0.01 -0.01 0.00 0.00 0.00 26 1 -0.01 0.02 0.01 0.09 -0.15 -0.04 0.00 0.00 0.00 27 1 -0.02 0.01 0.00 0.20 -0.08 0.00 -0.01 0.00 0.00 28 6 -0.01 -0.01 0.00 0.06 0.09 -0.01 0.00 -0.01 0.00 29 1 0.00 0.02 -0.01 -0.01 -0.23 0.04 0.00 0.01 0.00 30 1 0.02 0.03 0.01 -0.15 -0.29 -0.06 0.01 0.02 0.00 31 6 0.01 0.01 0.00 -0.10 -0.08 -0.02 0.00 0.01 0.00 32 1 -0.06 -0.04 -0.01 0.47 0.37 0.05 -0.02 -0.04 -0.01 33 6 0.00 0.00 0.00 0.02 0.01 0.01 0.00 0.00 0.00 34 1 -0.02 0.03 -0.01 0.18 -0.23 0.09 -0.02 0.02 -0.01 35 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 37 1 0.00 -0.01 0.00 -0.05 0.06 -0.03 0.01 0.00 0.00 38 6 0.00 0.00 0.00 -0.01 -0.01 0.00 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 1 -0.01 0.00 0.00 0.02 0.01 0.01 0.05 0.01 0.03 41 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 -0.01 42 6 0.00 0.00 0.00 0.02 -0.01 0.01 -0.02 0.01 -0.01 43 8 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 0.01 0.04 0.00 0.00 0.00 0.00 45 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 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 -0.01 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 6 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 0.02 0.02 0.00 -0.01 -0.01 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 57 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 58 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 59 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 60 6 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 61 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 62 1 -0.02 0.03 -0.05 0.01 0.00 -0.02 0.02 -0.01 -0.05 63 1 -0.03 -0.03 -0.02 0.00 0.00 -0.01 0.00 -0.01 -0.03 64 1 -0.01 0.00 -0.02 -0.01 -0.01 -0.01 -0.02 -0.03 -0.01 65 6 0.01 0.00 -0.01 -0.01 0.00 0.00 -0.08 0.03 0.05 66 1 -0.04 0.00 0.06 0.03 0.01 -0.02 0.28 0.04 -0.26 67 1 -0.03 0.03 0.04 0.02 -0.02 -0.01 0.21 -0.21 -0.24 68 1 -0.07 0.03 0.01 0.03 -0.01 0.00 0.36 -0.09 -0.05 69 6 0.07 -0.04 -0.05 0.01 -0.01 -0.01 0.02 -0.01 -0.02 70 1 -0.33 0.16 0.07 -0.06 0.03 0.01 -0.08 0.06 0.02 71 1 -0.14 0.25 0.25 -0.02 0.05 0.05 -0.05 0.09 0.06 72 1 -0.27 0.01 0.25 -0.05 0.00 0.04 -0.10 0.00 0.08 73 6 0.01 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 74 1 0.02 0.07 -0.12 0.00 0.00 -0.01 0.01 -0.05 0.05 75 1 -0.08 0.00 -0.11 -0.01 -0.01 -0.01 0.01 -0.02 0.02 76 1 -0.07 -0.04 -0.11 -0.01 0.00 -0.01 0.03 0.02 0.07 77 6 0.01 -0.02 0.01 0.00 0.00 0.00 -0.03 0.09 -0.03 78 1 0.01 0.07 -0.05 0.00 0.00 0.00 -0.04 -0.31 0.23 79 1 -0.02 0.09 0.01 0.00 0.00 0.00 0.10 -0.37 -0.04 80 1 -0.05 0.06 -0.04 0.00 0.00 0.00 0.24 -0.29 0.14 81 6 0.09 0.05 0.02 0.01 0.01 0.00 0.01 0.01 0.00 82 1 -0.36 -0.06 -0.11 -0.04 -0.01 -0.01 -0.05 -0.01 0.00 83 1 -0.21 -0.26 -0.19 -0.03 -0.03 -0.02 -0.03 -0.04 -0.02 84 1 -0.32 -0.21 0.10 -0.04 -0.02 0.01 -0.05 -0.02 0.01 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 -0.01 0.00 -0.01 0.03 0.00 0.01 -0.02 0.00 -0.01 87 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 175 176 177 A A A Frequencies -- 1409.3535 1425.5700 1427.0267 Red. masses -- 1.4813 1.2659 1.2877 Frc consts -- 1.7336 1.5157 1.5449 IR Inten -- 29.9935 25.4691 20.9755 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.01 -0.02 0.01 0.00 0.01 0.00 0.01 -0.02 0.00 6 7 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 7 6 -0.02 0.02 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 8 6 0.02 0.01 0.00 -0.01 -0.02 0.00 0.00 0.01 0.00 9 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 10 1 -0.04 0.04 -0.02 0.01 0.00 0.00 -0.01 0.02 -0.01 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 6 0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 13 1 -0.03 0.01 -0.01 0.05 0.00 0.01 0.02 0.01 0.01 14 6 0.00 -0.03 0.00 -0.01 0.05 0.00 0.00 -0.02 0.00 15 6 0.01 0.02 0.00 -0.01 -0.02 0.00 0.01 0.02 0.01 16 1 -0.23 -0.04 -0.04 -0.03 -0.02 -0.01 -0.12 -0.01 -0.03 17 6 0.09 0.00 0.00 0.02 0.00 0.00 -0.01 0.01 0.00 18 1 -0.39 -0.05 -0.02 -0.07 0.00 0.00 0.01 -0.03 0.00 19 6 -0.02 -0.06 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 20 1 0.21 0.43 0.12 0.02 0.05 0.01 0.01 0.01 0.01 21 1 0.05 0.05 0.00 0.01 0.00 0.00 0.00 0.01 0.00 22 6 -0.09 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 23 1 0.27 0.06 0.03 0.01 0.01 0.00 0.01 -0.01 0.00 24 1 0.21 0.08 0.05 0.01 0.01 0.01 0.02 0.00 0.00 25 6 0.07 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.07 0.15 -0.03 -0.01 0.01 0.00 0.01 0.00 -0.01 27 1 -0.14 0.23 0.01 0.00 0.01 0.00 0.00 0.01 0.00 28 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.10 0.34 0.01 0.01 0.03 0.00 0.01 0.00 0.01 30 1 -0.02 -0.02 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 31 6 -0.09 0.02 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 32 1 0.28 -0.15 -0.01 0.04 -0.02 0.00 0.01 0.02 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 34 1 0.06 -0.10 0.03 0.01 -0.02 0.01 -0.01 -0.02 0.00 35 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.04 0.01 36 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 37 1 0.03 -0.03 0.02 0.00 0.00 0.00 -0.04 0.03 -0.02 38 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 40 1 0.03 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 41 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 42 6 0.02 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.02 0.00 0.00 0.00 0.00 0.01 0.03 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.05 62 1 0.01 -0.01 0.01 0.02 -0.01 -0.01 -0.01 0.07 -0.24 63 1 0.01 0.01 0.01 0.02 0.00 -0.03 -0.03 -0.12 -0.19 64 1 0.00 -0.01 0.01 -0.02 0.01 -0.03 -0.13 0.00 -0.17 65 6 -0.01 0.00 0.00 0.01 0.00 -0.01 0.07 -0.02 -0.05 66 1 0.02 0.01 -0.02 -0.06 -0.02 0.02 -0.25 -0.03 0.26 67 1 0.02 -0.02 -0.01 -0.04 0.05 0.03 -0.18 0.18 0.27 68 1 0.02 -0.01 0.00 -0.04 0.00 0.01 -0.37 0.06 0.04 69 6 0.01 0.00 0.00 -0.05 0.03 0.04 0.00 0.00 -0.01 70 1 -0.03 0.00 0.01 0.25 -0.17 -0.05 -0.05 0.01 0.01 71 1 -0.01 0.03 0.02 0.12 -0.20 -0.20 0.00 -0.01 0.05 72 1 -0.04 0.00 0.01 0.21 -0.01 -0.23 0.01 0.01 0.02 73 6 0.00 0.00 0.01 -0.01 0.01 -0.06 0.01 0.00 0.01 74 1 0.01 0.01 -0.02 -0.05 -0.08 0.24 -0.01 0.06 -0.05 75 1 -0.02 -0.01 -0.02 0.15 -0.07 0.23 -0.01 0.01 -0.02 76 1 -0.02 -0.01 -0.02 0.03 0.08 0.24 -0.06 -0.03 -0.06 77 6 0.00 -0.01 0.00 0.00 0.01 -0.01 -0.02 0.08 -0.03 78 1 0.01 0.03 -0.01 0.00 -0.04 0.03 -0.03 -0.28 0.20 79 1 0.00 0.03 0.00 0.01 -0.06 -0.01 0.06 -0.32 -0.03 80 1 -0.02 0.02 -0.01 0.03 -0.04 0.03 0.21 -0.24 0.14 81 6 0.00 -0.01 0.00 0.08 0.05 0.02 -0.01 -0.01 0.00 82 1 0.04 0.01 0.01 -0.35 -0.06 -0.14 0.05 0.01 0.01 83 1 0.02 0.03 0.01 -0.20 -0.26 -0.18 0.02 0.03 0.02 84 1 0.02 0.03 -0.01 -0.29 -0.24 0.09 0.04 0.02 -0.01 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.03 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.00 87 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 178 179 180 A A A Frequencies -- 1430.1701 1449.9957 1458.1977 Red. masses -- 1.8836 2.1019 1.6980 Frc consts -- 2.2699 2.6038 2.1272 IR Inten -- 13.0286 82.7384 269.1407 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 4 8 0.00 0.00 0.00 0.03 -0.01 0.02 0.00 0.00 0.00 5 7 -0.09 0.09 0.00 -0.01 0.01 0.00 0.02 0.00 0.01 6 7 0.01 0.00 0.00 0.11 0.02 0.04 -0.02 0.00 -0.01 7 6 0.03 -0.01 0.01 -0.02 0.02 -0.01 0.06 -0.04 0.02 8 6 0.00 -0.05 0.01 0.01 0.00 0.00 -0.04 -0.02 -0.01 9 6 -0.03 0.03 -0.01 0.00 -0.01 0.00 -0.01 0.04 -0.01 10 1 0.07 -0.12 0.04 -0.03 0.02 -0.01 0.09 -0.09 0.04 11 6 -0.02 0.01 -0.01 -0.01 0.01 0.00 0.01 -0.03 0.01 12 6 0.07 -0.01 0.02 0.01 0.01 0.00 0.00 -0.02 0.00 13 1 -0.19 -0.05 -0.06 -0.07 -0.01 -0.02 0.16 0.01 0.05 14 6 0.03 0.09 0.01 0.01 -0.02 0.00 -0.03 0.08 -0.01 15 6 -0.04 -0.12 -0.03 0.01 0.00 0.00 -0.01 -0.01 0.00 16 1 0.71 0.08 0.17 0.07 0.01 0.02 -0.12 -0.04 -0.03 17 6 0.09 -0.07 0.00 0.03 0.01 0.00 0.01 0.00 0.00 18 1 -0.23 0.21 0.03 -0.07 0.01 0.00 -0.06 -0.03 -0.01 19 6 -0.02 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 20 1 -0.02 0.04 0.00 0.02 0.04 0.05 0.01 0.04 0.00 21 1 0.03 -0.10 -0.01 0.06 -0.02 0.00 0.00 0.01 0.00 22 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.07 -0.01 0.04 0.00 0.00 0.00 0.01 0.00 0.00 25 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 26 1 -0.02 0.02 0.00 0.05 -0.04 -0.05 -0.01 0.01 0.00 27 1 0.00 -0.01 0.00 0.06 0.03 0.01 0.00 0.00 0.00 28 6 0.01 -0.03 0.00 0.03 0.01 0.01 0.00 0.00 0.00 29 1 0.03 0.14 -0.05 0.01 -0.03 -0.03 0.01 0.02 0.01 30 1 -0.06 0.09 0.02 -0.09 -0.05 0.00 0.01 0.01 0.00 31 6 -0.04 0.05 0.00 -0.07 -0.02 -0.01 0.00 0.00 0.00 32 1 0.12 -0.16 -0.02 0.16 0.14 0.01 0.02 -0.04 -0.01 33 6 -0.01 0.00 0.00 -0.05 -0.13 -0.01 0.00 0.00 0.00 34 1 0.01 -0.02 0.00 -0.50 0.55 -0.23 0.09 -0.13 0.04 35 6 -0.01 -0.01 0.00 0.09 0.11 0.04 0.02 0.02 0.01 36 6 0.00 0.00 0.00 -0.05 0.01 -0.03 0.00 0.00 0.00 37 1 0.03 -0.03 0.02 -0.01 -0.04 -0.01 -0.05 0.05 -0.03 38 6 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 39 6 0.00 0.00 0.00 0.05 0.03 0.02 0.01 0.01 0.00 40 1 0.03 0.00 0.01 -0.27 -0.06 -0.11 -0.03 0.00 -0.01 41 6 -0.01 0.00 0.00 0.01 -0.07 0.02 0.01 -0.01 0.00 42 6 0.01 0.00 0.01 -0.10 0.01 -0.06 -0.01 -0.01 -0.01 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 44 1 0.00 -0.01 0.00 -0.04 -0.11 -0.01 0.00 0.03 0.00 45 1 -0.09 -0.17 -0.01 -0.02 -0.02 0.00 0.04 0.02 0.01 46 6 -0.01 0.00 0.00 0.02 0.00 0.01 0.14 0.01 0.05 47 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 0.02 48 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.05 -0.05 -0.01 49 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 -0.01 50 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 -0.01 51 6 0.00 0.00 0.00 0.01 0.00 0.00 0.05 0.02 0.01 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.12 0.01 53 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.04 -0.05 -0.01 54 1 -0.01 0.00 0.00 0.00 0.01 0.00 0.11 0.02 0.03 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 56 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.05 0.06 -0.02 57 1 -0.01 -0.01 0.00 0.02 0.02 0.00 0.20 0.20 0.03 58 1 0.00 -0.01 0.00 0.00 0.01 0.00 -0.03 0.18 -0.03 59 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 60 6 0.00 0.02 0.00 0.00 0.00 0.00 0.01 0.01 0.00 61 6 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 62 1 0.01 0.01 -0.06 -0.07 0.05 0.05 -0.06 0.05 0.01 63 1 0.00 -0.03 -0.04 -0.01 -0.01 0.01 -0.03 -0.03 -0.04 64 1 -0.03 -0.01 -0.04 0.05 0.08 0.04 0.03 0.06 0.02 65 6 0.02 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 66 1 -0.05 0.00 0.06 -0.01 -0.01 0.00 0.02 0.01 0.00 67 1 -0.04 0.03 0.07 -0.01 0.02 -0.14 0.01 -0.02 0.02 68 1 -0.09 0.01 0.01 0.11 0.09 -0.02 -0.01 -0.01 0.00 69 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 70 1 -0.02 0.07 0.01 0.01 -0.04 0.00 0.00 0.07 0.00 71 1 -0.01 0.02 0.01 -0.01 0.02 -0.01 0.00 -0.02 0.00 72 1 0.00 0.01 0.06 -0.03 -0.01 -0.04 0.03 0.02 0.07 73 6 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 74 1 -0.01 0.03 -0.02 0.00 0.00 0.00 0.00 -0.01 0.01 75 1 0.00 0.05 -0.03 0.00 -0.02 0.01 0.00 0.06 -0.03 76 1 0.01 -0.02 -0.04 -0.02 0.00 0.01 0.06 0.00 -0.04 77 6 -0.01 0.02 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 78 1 0.00 -0.07 0.06 -0.01 0.04 -0.08 -0.01 -0.01 -0.02 79 1 0.02 -0.08 -0.01 -0.06 0.06 0.02 0.00 0.01 0.00 80 1 0.05 -0.06 0.03 -0.02 0.03 -0.01 0.01 0.00 -0.02 81 6 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 82 1 0.05 0.01 0.02 -0.01 0.00 0.00 0.01 0.00 0.00 83 1 0.04 0.05 0.03 -0.01 -0.01 -0.01 0.03 0.00 0.04 84 1 0.05 0.05 -0.02 -0.02 0.00 0.01 0.05 -0.01 -0.02 85 1 0.00 0.00 0.00 -0.05 -0.01 -0.03 -0.31 -0.07 -0.17 86 1 0.03 0.00 0.01 -0.06 0.00 -0.03 -0.39 0.09 -0.15 87 1 0.01 -0.01 0.01 -0.02 0.06 -0.05 -0.16 0.42 -0.34 181 182 183 A A A Frequencies -- 1460.7756 1468.1418 1475.0554 Red. masses -- 2.1744 1.8972 1.0518 Frc consts -- 2.7338 2.4093 1.3484 IR Inten -- 74.3554 70.9678 1.0158 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.04 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 -0.03 0.00 -0.02 0.00 0.00 0.00 5 7 0.05 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 6 7 0.03 0.00 0.02 0.07 -0.03 0.04 0.00 0.00 0.00 7 6 0.13 -0.10 0.04 -0.02 0.01 -0.01 -0.01 0.00 0.00 8 6 -0.08 -0.04 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 9 6 -0.01 0.08 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.18 -0.18 0.08 -0.02 0.03 -0.01 -0.01 0.01 0.00 11 6 0.03 -0.07 0.02 0.00 0.01 0.00 0.00 0.00 0.00 12 6 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.37 0.02 0.11 -0.04 0.00 -0.01 -0.02 0.00 -0.01 14 6 -0.06 0.17 -0.02 0.01 -0.02 0.00 0.00 -0.01 0.00 15 6 -0.03 -0.02 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 16 1 -0.29 -0.09 -0.07 0.01 0.01 0.00 0.01 0.00 0.00 17 6 0.01 0.02 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 18 1 -0.10 -0.11 -0.02 0.04 -0.03 -0.01 0.00 0.01 0.00 19 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.04 0.07 0.02 0.01 0.00 0.02 0.00 0.00 0.00 21 1 0.01 0.03 0.00 0.02 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 24 1 0.02 0.00 -0.02 -0.01 -0.01 -0.03 0.00 0.00 0.00 25 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 26 1 0.01 0.00 -0.04 0.03 -0.01 -0.05 0.00 0.00 0.01 27 1 0.03 0.03 0.01 0.05 0.04 0.01 0.00 0.00 0.00 28 6 0.01 0.01 0.00 0.02 0.01 0.00 0.00 0.00 0.00 29 1 -0.01 -0.03 -0.02 -0.03 -0.07 -0.05 0.00 0.00 0.00 30 1 -0.04 -0.03 0.00 -0.08 -0.04 0.00 0.01 0.00 0.00 31 6 -0.02 -0.02 -0.01 -0.01 -0.02 -0.01 0.00 0.00 0.00 32 1 0.05 0.09 0.01 0.02 0.22 0.02 0.00 -0.01 0.00 33 6 -0.01 -0.02 0.00 -0.03 0.02 -0.01 0.00 0.00 0.00 34 1 -0.16 0.21 -0.08 -0.31 0.45 -0.15 0.01 -0.02 0.01 35 6 -0.02 -0.01 -0.01 -0.11 -0.10 -0.05 0.01 0.01 0.00 36 6 -0.01 0.01 0.00 -0.01 0.04 -0.01 0.00 0.00 0.00 37 1 0.06 -0.07 0.03 0.27 -0.30 0.16 -0.02 0.02 -0.01 38 6 0.01 0.01 0.00 0.06 0.05 0.02 0.00 0.00 0.00 39 6 0.00 -0.01 0.00 -0.04 -0.05 -0.01 0.00 0.00 0.00 40 1 0.00 -0.01 0.00 0.17 0.00 0.08 -0.02 0.00 -0.01 41 6 -0.01 0.00 0.00 -0.05 0.05 -0.03 0.00 0.00 0.00 42 6 0.00 0.01 0.00 0.12 0.02 0.06 -0.01 0.00 -0.01 43 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.01 -0.05 0.00 0.00 -0.18 0.02 0.00 0.01 0.00 45 1 0.09 0.07 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 46 6 -0.07 -0.01 -0.02 0.04 0.01 0.01 0.00 0.00 0.00 47 6 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 48 6 0.02 0.03 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 49 6 0.02 0.01 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 50 6 0.01 -0.02 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 51 6 -0.02 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 52 1 -0.05 -0.07 -0.01 0.04 0.06 0.01 0.00 0.00 0.00 53 6 0.02 0.03 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 54 1 -0.05 -0.01 -0.01 0.05 0.00 0.01 0.00 0.00 0.00 55 6 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 56 1 0.02 -0.03 0.01 0.00 0.02 0.00 0.00 0.00 0.00 57 1 -0.10 -0.10 -0.02 0.06 0.06 0.01 0.00 0.00 0.00 58 1 0.01 -0.09 0.02 -0.01 0.05 -0.01 0.00 0.00 0.00 59 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 60 6 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 61 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 62 1 0.03 -0.03 0.00 0.06 -0.04 -0.04 -0.01 0.00 0.04 63 1 0.02 0.02 0.02 0.03 0.00 -0.03 0.05 0.01 -0.02 64 1 -0.01 -0.02 -0.01 -0.05 -0.04 -0.04 0.00 0.06 -0.02 65 6 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 0.01 0.00 66 1 0.05 0.03 0.02 0.07 0.03 -0.05 0.01 -0.02 -0.10 67 1 0.02 -0.03 0.03 0.03 -0.06 0.24 0.00 0.00 0.07 68 1 -0.03 0.01 0.00 -0.16 -0.18 0.03 -0.01 -0.12 0.01 69 6 -0.01 -0.02 -0.02 0.00 0.00 0.00 -0.03 -0.02 -0.01 70 1 -0.03 0.24 0.01 -0.01 0.00 0.00 0.12 0.44 -0.01 71 1 0.02 -0.06 -0.01 0.02 -0.04 0.00 0.09 -0.16 -0.21 72 1 0.09 0.05 0.24 0.03 0.01 0.01 0.17 0.09 0.38 73 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.03 0.03 0.00 74 1 0.00 -0.02 0.00 0.02 -0.02 0.00 0.07 0.05 -0.23 75 1 0.00 0.15 -0.08 -0.02 -0.04 0.00 -0.13 -0.43 0.08 76 1 0.14 -0.02 -0.10 -0.01 0.01 0.04 -0.38 0.02 0.21 77 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 78 1 0.00 0.00 -0.01 0.04 -0.02 0.10 0.00 0.01 -0.01 79 1 -0.01 0.00 0.00 0.12 -0.03 -0.03 -0.01 0.00 0.00 80 1 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.01 0.00 81 6 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 82 1 0.03 0.01 -0.01 0.01 0.00 0.00 0.03 -0.02 -0.13 83 1 0.06 0.01 0.10 -0.01 0.01 -0.03 0.01 0.08 -0.02 84 1 0.11 -0.03 -0.04 -0.03 0.01 0.01 0.01 -0.10 0.00 85 1 0.16 0.04 0.09 -0.11 -0.03 -0.06 0.00 0.00 0.00 86 1 0.18 -0.04 0.07 -0.10 0.03 -0.03 0.00 0.00 0.00 87 1 0.08 -0.21 0.18 -0.04 0.13 -0.11 0.00 0.00 0.00 184 185 186 A A A Frequencies -- 1477.9298 1487.7419 1488.5797 Red. masses -- 1.0637 1.0941 1.0600 Frc consts -- 1.3689 1.4268 1.3839 IR Inten -- 1.1970 7.6997 4.8908 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 7 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 10 1 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.00 0.02 0.01 0.01 0.01 0.01 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 17 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.06 -0.04 -0.01 -0.01 -0.01 0.00 19 6 0.00 0.00 0.00 -0.03 0.02 -0.03 0.01 -0.01 0.00 20 1 0.00 0.00 0.00 0.11 -0.12 0.37 -0.02 0.02 -0.07 21 1 0.00 0.00 0.00 0.36 -0.14 -0.05 -0.06 0.04 0.01 22 6 0.00 0.00 0.00 0.00 -0.05 -0.04 0.00 -0.01 -0.01 23 1 0.00 0.00 0.00 -0.05 0.54 0.00 -0.03 0.07 0.00 24 1 0.00 0.00 0.00 -0.06 0.10 0.51 0.00 0.02 0.07 25 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 -0.01 26 1 0.00 0.00 0.01 0.03 0.01 -0.07 -0.05 -0.06 0.18 27 1 -0.01 0.00 0.00 0.03 0.09 0.02 -0.14 -0.13 -0.04 28 6 0.00 0.00 0.00 0.02 0.00 0.02 0.00 0.00 0.00 29 1 0.00 0.00 0.01 -0.07 0.02 -0.20 0.02 -0.01 0.04 30 1 0.01 0.00 0.00 -0.20 0.03 0.02 0.03 -0.02 -0.01 31 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 32 1 0.00 -0.02 0.00 -0.05 0.03 0.00 0.02 0.01 0.00 33 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.02 -0.03 0.01 0.02 -0.02 0.01 0.00 0.00 0.00 35 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 37 1 -0.03 0.03 -0.02 -0.01 0.01 0.00 0.01 -0.02 0.01 38 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 39 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 40 1 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 41 6 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 42 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.02 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 45 1 0.00 0.00 0.00 0.01 0.02 0.00 0.01 0.02 0.00 46 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 55 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 1 0.02 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 57 1 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 58 1 0.01 -0.04 0.01 0.00 0.01 0.00 0.00 0.01 0.00 59 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 60 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 61 6 0.02 -0.04 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 62 1 -0.34 0.27 0.14 0.01 -0.01 0.00 0.05 -0.05 0.03 63 1 -0.07 -0.14 -0.16 0.00 0.00 0.00 0.09 0.04 -0.01 64 1 0.17 0.38 0.06 0.00 -0.01 0.00 -0.03 0.02 -0.05 65 6 0.00 0.03 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.02 66 1 0.19 0.02 -0.21 0.01 0.01 0.01 0.21 0.17 0.25 67 1 0.05 -0.12 0.38 0.01 -0.01 0.00 0.14 -0.18 0.04 68 1 -0.19 -0.37 0.05 -0.01 0.01 0.00 -0.11 0.22 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 70 1 0.03 -0.02 0.00 -0.01 0.00 0.00 -0.15 0.00 0.03 71 1 -0.01 0.04 -0.03 0.00 -0.01 0.01 0.07 -0.20 0.16 72 1 -0.04 -0.01 -0.03 0.01 0.00 0.00 0.20 0.04 0.04 73 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 74 1 0.04 -0.11 0.05 0.01 -0.01 0.00 0.11 -0.17 -0.02 75 1 -0.02 0.06 -0.06 -0.01 0.00 -0.01 -0.09 -0.07 -0.07 76 1 0.15 0.02 0.01 0.01 0.00 0.00 0.10 0.04 0.08 77 6 -0.01 0.00 0.02 0.00 0.00 0.00 0.02 0.01 0.02 78 1 -0.05 -0.09 -0.01 -0.01 0.00 -0.01 -0.21 -0.12 -0.26 79 1 0.11 0.10 -0.01 -0.01 0.00 0.00 -0.24 0.10 0.06 80 1 0.05 -0.03 -0.18 0.00 0.00 0.00 0.16 -0.15 -0.04 81 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 82 1 -0.01 0.01 0.06 0.01 0.00 0.00 0.12 0.03 0.08 83 1 -0.02 -0.03 -0.01 -0.01 0.00 -0.01 -0.10 0.08 -0.20 84 1 -0.02 0.05 0.01 -0.01 0.01 0.00 -0.19 0.18 0.07 85 1 0.02 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 86 1 0.04 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.01 -0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 187 188 189 A A A Frequencies -- 1488.9454 1491.4226 1493.2479 Red. masses -- 1.0908 1.7820 1.0779 Frc consts -- 1.4248 2.3354 1.4162 IR Inten -- 7.6939 15.7680 7.6196 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 12 6 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 0.00 0.00 0.05 0.01 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 17 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 -0.04 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 19 6 0.01 -0.02 0.01 0.00 0.00 0.00 0.01 0.00 0.00 20 1 -0.04 0.05 -0.18 0.00 0.00 -0.01 -0.01 0.02 -0.06 21 1 -0.16 0.12 0.03 -0.01 0.00 0.00 -0.05 0.03 0.01 22 6 0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.08 0.27 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 24 1 0.00 0.06 0.27 0.00 0.00 -0.01 0.00 0.00 0.01 25 6 0.04 0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.14 -0.19 0.50 0.00 0.00 0.00 0.00 0.00 -0.01 27 1 -0.41 -0.36 -0.12 0.00 0.00 0.00 0.01 0.01 0.00 28 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 29 1 0.04 -0.02 0.08 0.00 0.00 0.01 -0.01 0.01 -0.05 30 1 0.06 -0.06 -0.02 0.01 0.00 0.00 -0.06 0.02 0.01 31 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.06 0.05 0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 33 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 34 1 -0.04 0.05 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 35 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.02 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 37 1 0.01 -0.02 0.01 -0.01 0.01 -0.01 -0.03 0.03 -0.02 38 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 40 1 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 42 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.01 43 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 44 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 0.03 0.00 45 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 0.00 46 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 -0.05 0.04 -0.05 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.04 -0.11 0.03 -0.01 0.01 0.00 49 6 0.00 0.00 0.00 -0.08 0.02 -0.03 0.01 0.00 0.00 50 6 0.00 0.00 0.00 0.04 0.07 0.00 0.00 -0.01 0.00 51 6 0.00 0.00 0.00 0.09 0.04 0.02 -0.01 0.00 0.00 52 1 0.00 0.00 0.00 0.04 0.16 -0.01 -0.01 -0.02 0.00 53 6 0.00 0.00 0.00 -0.11 -0.04 -0.03 0.01 0.00 0.00 54 1 0.00 0.00 0.00 -0.07 0.11 -0.04 0.01 -0.01 0.00 55 6 0.00 0.00 0.00 0.03 -0.08 0.02 0.00 0.01 0.00 56 1 0.00 0.00 0.00 -0.23 0.13 -0.09 0.02 -0.01 0.01 57 1 0.00 0.00 0.00 0.20 0.30 0.02 -0.02 -0.03 0.00 58 1 0.00 -0.01 0.00 -0.10 0.43 -0.09 0.01 -0.04 0.01 59 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 -0.01 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 62 1 -0.01 0.01 -0.01 0.05 -0.04 0.00 0.10 -0.07 -0.08 63 1 -0.02 -0.01 0.01 0.05 0.03 0.01 -0.02 0.03 0.08 64 1 0.00 -0.02 0.01 -0.03 -0.02 -0.03 -0.05 -0.16 0.00 65 6 0.01 0.01 0.01 0.00 0.01 0.00 0.01 0.01 0.00 66 1 -0.07 -0.06 -0.09 0.01 -0.02 -0.07 -0.05 -0.04 -0.08 67 1 -0.05 0.06 0.00 -0.01 0.00 0.07 -0.04 0.04 0.07 68 1 0.03 -0.08 0.00 -0.03 -0.10 0.01 -0.03 -0.11 0.01 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 70 1 0.05 0.01 -0.01 0.02 0.02 0.00 0.07 -0.04 -0.01 71 1 -0.02 0.06 -0.06 0.00 0.02 -0.03 -0.04 0.11 -0.07 72 1 -0.06 -0.01 -0.01 -0.02 0.00 0.01 -0.12 -0.03 -0.06 73 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 74 1 -0.04 0.06 0.02 0.02 -0.05 0.02 0.20 -0.24 -0.14 75 1 0.04 0.04 0.02 -0.01 0.02 -0.03 -0.18 -0.23 -0.09 76 1 -0.02 -0.02 -0.04 0.06 0.01 0.00 0.06 0.06 0.16 77 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.02 78 1 0.08 0.05 0.10 0.04 0.04 0.02 0.15 0.13 0.15 79 1 0.09 -0.04 -0.02 0.00 -0.03 0.00 0.08 -0.11 -0.03 80 1 -0.06 0.05 0.02 -0.04 0.03 0.05 -0.13 0.11 0.12 81 6 0.00 0.01 0.00 0.00 0.00 0.00 0.02 -0.02 -0.02 82 1 -0.05 -0.01 -0.03 -0.01 0.01 0.06 0.03 0.09 0.42 83 1 0.04 -0.03 0.08 -0.01 -0.04 0.00 -0.14 -0.16 -0.14 84 1 0.07 -0.07 -0.02 -0.01 0.05 0.00 -0.17 0.43 0.06 85 1 -0.01 0.00 0.00 0.38 0.08 0.19 -0.03 -0.01 -0.01 86 1 0.00 0.00 0.00 0.17 -0.02 0.06 -0.02 0.00 -0.01 87 1 0.00 0.01 -0.01 0.04 -0.32 0.29 0.00 0.03 -0.02 190 191 192 A A A Frequencies -- 1493.7578 1494.9946 1497.7787 Red. masses -- 1.0979 1.1047 1.0935 Frc consts -- 1.4434 1.4547 1.4453 IR Inten -- 9.8675 6.1230 7.8241 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.02 0.02 -0.01 0.02 -0.02 0.01 8 6 0.00 0.00 0.00 0.02 0.01 0.00 -0.02 0.00 0.00 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 10 1 0.00 0.00 0.00 -0.03 0.03 -0.01 0.03 -0.02 0.01 11 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 12 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 13 1 0.00 0.00 0.00 -0.06 -0.01 -0.02 0.06 0.01 0.02 14 6 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 15 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 16 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 17 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.03 0.00 0.02 0.01 0.00 -0.01 -0.01 0.00 19 6 -0.04 0.03 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 20 1 0.12 -0.09 0.42 -0.02 0.00 -0.05 0.01 0.00 0.02 21 1 0.41 -0.18 -0.06 -0.05 0.02 0.01 0.02 0.00 0.00 22 6 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.02 -0.12 0.00 0.00 0.01 0.00 0.00 0.00 0.00 24 1 -0.01 -0.02 -0.12 0.00 0.00 0.01 0.00 0.00 0.00 25 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.06 -0.02 0.13 0.01 0.01 -0.03 -0.01 0.00 0.01 27 1 -0.10 -0.10 -0.03 0.03 0.02 0.01 -0.01 -0.01 0.00 28 6 -0.05 0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 29 1 0.13 -0.09 0.46 -0.02 0.01 -0.06 0.00 -0.01 0.01 30 1 0.47 -0.13 -0.05 -0.06 0.02 0.01 0.01 -0.01 0.00 31 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 33 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 34 1 -0.03 0.03 -0.01 0.01 -0.02 0.00 0.00 0.01 0.00 35 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 36 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 37 1 0.01 -0.01 0.00 -0.02 0.02 -0.01 0.03 -0.04 0.02 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 40 1 -0.01 0.00 -0.01 0.00 0.00 -0.02 0.03 0.00 0.00 41 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.01 42 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.02 0.01 0.01 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 45 1 0.00 0.00 0.00 -0.02 -0.02 0.00 0.02 0.03 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 0.01 -0.01 0.01 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 0.01 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 -0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 53 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 54 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 56 1 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 57 1 -0.01 -0.01 0.00 -0.02 -0.03 0.00 0.00 0.00 0.00 58 1 0.00 -0.01 0.00 0.01 -0.03 0.01 0.00 0.00 0.00 59 6 0.00 0.00 0.00 0.00 0.02 -0.02 0.02 -0.02 -0.01 60 6 0.00 0.00 0.00 -0.03 -0.02 -0.01 0.02 0.01 0.01 61 6 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 -0.02 0.01 62 1 0.04 -0.03 -0.01 0.16 -0.15 0.03 -0.19 0.14 0.15 63 1 0.02 0.02 0.01 0.22 0.10 -0.03 0.09 -0.07 -0.20 64 1 -0.02 -0.03 -0.01 -0.09 0.01 -0.12 0.09 0.34 -0.02 65 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 66 1 0.01 -0.01 -0.03 0.08 -0.01 -0.15 -0.10 -0.06 -0.06 67 1 -0.01 0.00 0.03 0.00 -0.02 0.18 -0.04 0.06 -0.08 68 1 -0.02 -0.04 0.01 -0.09 -0.20 0.03 0.08 -0.03 -0.01 69 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.01 0.00 70 1 0.01 0.03 0.00 0.00 0.21 0.01 -0.12 -0.22 0.01 71 1 0.00 0.00 -0.02 0.07 -0.13 -0.06 -0.04 0.03 0.20 72 1 0.00 0.00 0.02 0.10 0.05 0.20 -0.01 -0.03 -0.17 73 6 0.00 0.00 0.00 -0.02 -0.01 0.00 0.01 0.00 0.00 74 1 0.02 -0.04 0.01 -0.03 -0.08 0.19 -0.02 0.11 -0.10 75 1 -0.01 0.02 -0.02 0.06 0.29 -0.09 -0.01 -0.15 0.07 76 1 0.05 0.01 0.00 0.29 0.00 -0.14 -0.20 -0.01 0.05 77 6 0.00 0.00 0.00 0.02 -0.01 -0.02 0.02 0.00 -0.03 78 1 0.03 0.04 0.02 0.08 0.22 -0.07 0.07 0.22 -0.08 79 1 -0.01 -0.03 0.00 -0.27 -0.20 0.05 -0.32 -0.23 0.06 80 1 -0.03 0.02 0.05 -0.11 0.05 0.38 -0.08 0.02 0.43 81 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 0.01 82 1 -0.01 0.01 0.05 -0.05 -0.01 -0.02 0.11 0.00 -0.05 83 1 -0.01 -0.03 -0.01 0.01 -0.03 0.03 -0.03 0.12 -0.10 84 1 -0.01 0.04 0.00 0.02 -0.05 -0.01 -0.08 0.03 0.02 85 1 -0.01 0.00 -0.01 -0.06 -0.01 -0.03 0.01 0.00 0.01 86 1 -0.01 0.00 0.00 -0.02 0.01 0.00 0.02 0.00 0.01 87 1 0.00 0.01 -0.01 -0.01 0.05 -0.05 0.00 -0.02 0.01 193 194 195 A A A Frequencies -- 1500.4161 1503.9020 1506.3631 Red. masses -- 1.0921 1.1055 1.0878 Frc consts -- 1.4486 1.4731 1.4543 IR Inten -- 9.6584 3.3837 48.7318 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 8 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 9 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 1 0.01 0.00 0.02 0.01 -0.01 0.00 0.00 0.01 0.00 11 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 12 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 13 1 0.04 0.01 0.01 -0.02 -0.01 -0.01 0.04 0.01 0.01 14 6 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 16 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 0.00 -0.05 -0.03 0.00 -0.01 0.00 0.00 19 6 0.00 0.00 0.00 0.03 -0.02 0.02 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.07 0.06 -0.27 0.00 0.01 -0.01 21 1 0.00 0.00 0.00 -0.26 0.11 0.04 -0.01 0.00 0.00 22 6 0.00 0.00 0.00 0.01 -0.04 -0.02 0.00 0.00 0.00 23 1 0.00 -0.02 0.00 -0.07 0.33 0.00 0.00 0.01 0.00 24 1 0.00 0.00 -0.02 -0.04 0.05 0.32 0.00 0.00 0.01 25 6 0.00 0.00 0.00 -0.03 -0.02 0.01 0.00 0.00 0.00 26 1 0.00 0.00 0.01 0.08 0.09 -0.30 0.00 0.00 -0.01 27 1 -0.01 -0.01 0.00 0.26 0.20 0.07 0.01 0.01 0.00 28 6 0.00 0.00 0.00 -0.04 0.01 -0.03 0.00 0.00 0.00 29 1 0.00 0.01 -0.01 0.11 -0.09 0.40 0.01 0.00 0.02 30 1 -0.01 0.00 0.00 0.42 -0.12 -0.04 0.02 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 32 1 0.00 -0.01 0.00 0.01 -0.05 -0.01 0.00 -0.01 0.00 33 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 34 1 -0.01 0.00 0.00 -0.02 0.03 -0.01 -0.01 0.00 0.00 35 6 0.01 0.03 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 36 6 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 37 1 -0.04 0.06 -0.03 0.01 -0.02 0.01 -0.03 0.03 -0.02 38 6 -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 0.00 0.00 0.00 0.00 0.00 0.00 40 1 -0.03 0.01 -0.01 -0.02 -0.01 -0.01 0.01 0.01 0.00 41 6 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 42 6 -0.02 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.01 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.01 0.06 0.00 -0.01 -0.03 0.00 0.00 0.01 0.00 45 1 0.02 0.05 0.00 -0.01 -0.02 0.00 0.01 0.02 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 53 6 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 -0.01 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 57 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 58 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 59 6 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.04 -0.01 60 6 0.00 0.00 0.01 0.00 0.00 0.00 0.02 0.03 0.01 61 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.01 62 1 0.09 -0.07 -0.04 0.00 0.00 0.00 0.22 -0.19 -0.09 63 1 -0.02 0.04 0.10 -0.01 0.00 0.00 0.12 0.11 0.10 64 1 -0.04 -0.14 0.00 0.00 0.00 0.00 -0.12 -0.19 -0.07 65 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 66 1 0.07 -0.01 -0.11 0.00 0.00 0.00 0.17 0.03 -0.14 67 1 0.02 -0.04 0.11 0.00 0.00 0.00 0.04 -0.09 0.28 68 1 -0.06 -0.14 0.02 0.00 0.00 0.00 -0.15 -0.25 0.04 69 6 0.00 0.02 -0.02 0.00 0.00 0.00 0.02 0.00 0.01 70 1 -0.22 -0.15 0.03 -0.01 0.00 0.00 0.02 -0.24 -0.01 71 1 0.05 -0.18 0.28 0.00 -0.01 0.01 -0.11 0.22 0.05 72 1 0.17 0.02 -0.05 0.01 0.00 0.00 -0.20 -0.08 -0.24 73 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 74 1 -0.02 0.02 0.02 0.00 0.00 0.00 0.02 0.04 -0.11 75 1 0.02 0.02 0.00 0.00 0.00 0.00 -0.05 -0.18 0.04 76 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.16 0.01 0.10 77 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 0.01 78 1 0.17 0.06 0.24 0.02 0.01 0.02 -0.14 -0.05 -0.21 79 1 0.29 -0.03 -0.07 0.02 -0.01 0.00 -0.21 0.07 0.06 80 1 -0.13 0.15 -0.08 -0.01 0.01 0.00 0.10 -0.11 0.02 81 6 0.00 -0.01 0.03 0.00 0.00 0.00 -0.02 0.01 0.00 82 1 0.27 -0.04 -0.31 0.02 0.00 0.00 -0.06 -0.04 -0.14 83 1 -0.04 0.37 -0.26 -0.01 0.02 -0.02 0.10 0.02 0.15 84 1 -0.20 -0.12 0.06 -0.02 0.01 0.01 0.14 -0.18 -0.05 85 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 196 197 198 A A A Frequencies -- 1510.8804 1515.0983 1516.6140 Red. masses -- 1.0626 2.2743 1.1263 Frc consts -- 1.4291 3.0759 1.5264 IR Inten -- 1.7938 42.6449 12.7505 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.02 0.01 0.00 -0.01 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.01 0.00 0.00 -0.07 0.02 -0.01 0.02 -0.01 0.00 6 7 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 6 0.01 0.00 0.00 -0.06 -0.06 -0.01 0.02 0.01 0.00 8 6 0.00 0.00 0.00 -0.06 0.09 -0.03 0.01 -0.02 0.00 9 6 -0.01 0.01 0.00 0.10 -0.02 0.03 -0.03 0.01 -0.01 10 1 0.02 -0.04 0.01 -0.11 0.30 -0.07 0.05 -0.10 0.04 11 6 0.01 0.01 0.00 -0.06 -0.14 0.00 0.02 0.03 0.00 12 6 0.01 -0.01 0.00 -0.10 0.07 -0.03 0.02 -0.02 0.01 13 1 -0.02 -0.01 0.00 0.30 0.15 0.09 -0.07 -0.03 -0.02 14 6 -0.01 0.00 0.00 0.16 0.02 0.05 -0.04 -0.01 -0.01 15 6 0.00 0.00 0.00 0.00 -0.05 -0.01 0.00 0.01 0.00 16 1 -0.02 0.00 0.00 0.17 -0.01 0.04 -0.04 0.00 -0.01 17 6 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 18 1 0.00 0.00 0.00 -0.01 0.02 0.01 0.00 -0.01 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 -0.01 0.02 -0.03 0.00 0.00 0.01 21 1 0.00 0.00 0.00 -0.03 0.01 0.00 0.01 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 -0.01 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 1 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 28 6 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 0.01 0.00 0.03 0.00 0.00 -0.01 30 1 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 33 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.02 -0.02 0.01 0.00 0.00 0.00 35 6 0.00 0.01 0.00 0.01 -0.02 0.01 0.00 -0.01 0.00 36 6 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 37 1 -0.01 0.01 -0.01 0.03 -0.06 0.02 0.01 -0.02 0.01 38 6 0.00 0.00 0.00 0.01 0.02 0.00 0.01 0.01 0.00 39 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 40 1 0.01 0.01 0.01 -0.04 -0.02 -0.01 0.02 0.00 0.01 41 6 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.01 0.00 -0.01 42 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.02 0.00 -0.02 -0.08 0.00 0.00 -0.02 0.00 45 1 -0.01 -0.04 0.00 0.18 0.50 0.01 -0.04 -0.12 0.00 46 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 47 6 0.01 0.00 0.00 0.01 0.00 0.01 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 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 1 -0.02 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 57 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 59 6 0.00 0.01 0.02 0.01 0.00 0.02 0.01 0.00 0.02 60 6 0.01 -0.01 -0.02 0.01 -0.03 0.01 -0.01 -0.01 0.02 61 6 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 62 1 0.13 -0.15 0.10 0.03 -0.04 0.05 0.03 -0.04 0.01 63 1 0.27 0.11 -0.05 0.12 0.03 -0.05 0.08 0.03 -0.03 64 1 -0.07 0.09 -0.13 -0.02 0.07 -0.06 -0.02 0.03 -0.04 65 6 0.01 0.01 0.02 0.02 0.00 0.01 0.02 0.00 0.01 66 1 -0.14 -0.14 -0.25 -0.22 -0.13 -0.11 -0.27 -0.15 -0.13 67 1 -0.11 0.14 -0.01 -0.13 0.18 -0.10 -0.17 0.22 -0.09 68 1 0.10 -0.22 0.00 0.12 -0.07 -0.01 0.13 -0.10 -0.01 69 6 -0.01 0.01 -0.01 0.00 -0.01 0.00 0.01 -0.01 0.01 70 1 -0.14 -0.03 0.02 0.08 0.08 -0.01 0.17 0.06 -0.03 71 1 0.04 -0.14 0.16 -0.02 0.07 -0.10 -0.06 0.20 -0.19 72 1 0.13 0.03 0.03 -0.08 0.00 0.06 -0.20 -0.03 0.02 73 6 0.01 -0.02 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 74 1 -0.18 0.30 0.03 0.04 -0.09 0.03 0.11 -0.21 0.03 75 1 0.15 0.09 0.14 -0.02 0.07 -0.06 -0.07 0.04 -0.11 76 1 -0.21 -0.07 -0.13 0.13 0.01 -0.04 0.22 0.04 0.01 77 6 0.00 0.00 0.02 0.00 0.01 0.01 0.01 0.01 0.01 78 1 -0.12 -0.15 -0.07 -0.08 -0.10 -0.05 -0.13 -0.12 -0.13 79 1 0.04 0.15 0.00 0.00 0.09 0.00 -0.09 0.10 0.02 80 1 0.10 -0.08 -0.20 0.08 -0.06 -0.10 0.12 -0.11 -0.08 81 6 0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 -0.01 0.02 82 1 0.00 0.06 0.28 0.03 0.00 -0.04 0.25 -0.02 -0.22 83 1 -0.09 -0.14 -0.07 0.00 0.01 -0.01 -0.05 0.32 -0.25 84 1 -0.08 0.27 0.03 -0.01 -0.05 0.00 -0.21 -0.06 0.07 85 1 -0.03 0.00 -0.01 -0.03 -0.01 -0.02 -0.01 0.00 0.00 86 1 0.00 0.01 0.01 0.02 0.00 0.01 0.00 0.00 0.00 87 1 0.00 0.02 -0.02 0.00 0.02 -0.02 0.00 0.01 -0.01 199 200 201 A A A Frequencies -- 1518.3750 1528.1077 1533.5037 Red. masses -- 2.4807 1.1149 1.8684 Frc consts -- 3.3697 1.5339 2.5888 IR Inten -- 7.8881 2.2469 39.4843 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 6 7 -0.08 0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 9 6 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 10 1 0.02 -0.04 0.01 -0.01 0.00 -0.01 0.01 -0.01 0.01 11 6 0.01 0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 12 6 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 13 1 -0.03 -0.02 -0.01 -0.03 -0.01 -0.01 0.01 0.00 0.00 14 6 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 17 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.01 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 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 -0.02 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 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.03 0.01 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 30 1 -0.06 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.02 -0.07 0.00 0.00 0.00 0.00 0.00 0.01 0.00 33 6 0.04 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.17 -0.16 0.08 0.00 0.00 0.00 -0.01 0.01 0.00 35 6 0.13 -0.11 0.07 0.00 0.00 0.00 -0.01 0.00 0.00 36 6 -0.12 0.01 -0.06 0.00 0.00 0.00 0.01 0.00 0.00 37 1 0.12 -0.31 0.09 0.00 0.01 0.00 0.00 0.01 0.00 38 6 0.04 0.16 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 39 6 0.10 -0.05 0.05 0.00 0.00 0.00 0.00 0.00 0.00 40 1 -0.42 -0.20 -0.16 -0.01 0.00 0.00 0.02 0.01 0.01 41 6 -0.09 -0.04 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 42 6 -0.03 0.09 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 44 1 -0.20 -0.54 -0.03 0.00 0.01 0.00 0.01 0.02 0.00 45 1 -0.02 -0.06 0.00 -0.02 -0.04 0.00 0.01 0.01 0.00 46 6 0.00 0.00 0.00 -0.02 0.01 -0.01 -0.03 0.05 -0.02 47 6 0.00 0.00 0.00 0.02 -0.01 0.01 0.05 -0.03 0.04 48 6 -0.01 0.00 0.00 -0.01 -0.02 0.00 -0.09 -0.08 -0.01 49 6 0.01 0.01 0.00 0.00 0.02 0.00 0.01 0.09 -0.01 50 6 0.01 -0.01 0.00 0.02 -0.01 0.01 0.09 -0.04 0.03 51 6 0.01 -0.01 0.00 0.03 -0.01 0.01 0.12 -0.04 0.04 52 1 -0.03 -0.03 -0.01 -0.05 -0.03 -0.01 -0.24 -0.15 -0.06 53 6 0.00 0.01 0.00 0.00 0.02 0.00 0.03 0.10 -0.01 54 1 -0.03 0.00 -0.01 -0.09 0.02 -0.03 -0.40 0.08 -0.12 55 6 -0.01 0.00 0.00 -0.01 -0.01 0.00 -0.06 -0.06 -0.01 56 1 -0.03 0.00 -0.01 -0.09 0.02 -0.03 -0.39 0.09 -0.13 57 1 -0.03 -0.02 0.00 -0.05 -0.03 -0.01 -0.24 -0.16 -0.05 58 1 -0.01 -0.01 0.00 -0.03 0.02 -0.01 -0.12 0.10 -0.05 59 6 0.01 0.02 0.00 -0.02 -0.02 0.01 0.00 0.00 -0.01 60 6 0.00 0.00 0.00 -0.01 0.04 -0.01 0.01 -0.02 0.01 61 6 0.00 0.00 0.00 -0.02 -0.01 0.01 0.01 0.00 0.00 62 1 0.05 -0.04 -0.03 0.06 -0.10 0.19 -0.04 0.04 -0.02 63 1 0.01 0.02 0.03 0.33 0.09 -0.16 -0.07 -0.03 0.02 64 1 -0.02 -0.06 -0.01 -0.05 0.25 -0.17 0.02 -0.01 0.03 65 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 66 1 0.04 0.01 -0.03 -0.13 -0.04 0.03 0.11 0.07 0.08 67 1 0.01 -0.02 0.07 -0.03 0.07 -0.10 0.06 -0.08 0.03 68 1 -0.04 -0.06 0.01 0.05 0.06 -0.01 -0.05 0.06 0.00 69 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 -0.01 0.01 70 1 -0.02 -0.03 0.00 -0.16 -0.10 0.02 0.13 0.05 -0.02 71 1 0.00 -0.01 0.03 0.01 -0.07 0.20 -0.03 0.10 -0.15 72 1 0.00 0.00 -0.02 0.11 0.00 -0.07 -0.11 -0.01 0.01 73 6 0.00 0.00 0.00 -0.01 0.02 0.01 0.01 -0.01 0.00 74 1 -0.02 0.04 -0.01 0.21 -0.29 -0.09 -0.09 0.13 0.03 75 1 0.01 -0.01 0.02 -0.18 -0.14 -0.15 0.08 0.05 0.07 76 1 -0.04 -0.01 0.00 0.17 0.07 0.16 -0.09 -0.03 -0.07 77 6 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 78 1 0.09 0.05 0.11 0.05 -0.04 0.13 0.02 0.03 0.01 79 1 0.14 0.00 -0.03 0.18 0.02 -0.04 -0.01 -0.02 0.00 80 1 -0.05 0.06 -0.03 -0.03 0.06 -0.12 -0.02 0.01 0.03 81 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 -0.01 0.00 82 1 0.00 0.00 0.01 -0.17 -0.03 -0.06 0.09 0.01 0.01 83 1 0.00 0.00 -0.01 0.11 -0.09 0.22 -0.05 0.06 -0.10 84 1 -0.01 0.02 0.00 0.20 -0.15 -0.07 -0.09 0.06 0.03 85 1 0.01 0.00 0.01 -0.07 -0.01 -0.03 -0.20 -0.05 -0.09 86 1 -0.01 0.00 -0.01 0.05 0.01 0.02 0.21 0.02 0.05 87 1 0.00 0.00 0.01 0.00 0.05 -0.05 0.00 0.18 -0.15 202 203 204 A A A Frequencies -- 1542.4720 1570.9465 1615.3516 Red. masses -- 1.0879 2.5059 6.2349 Frc consts -- 1.5250 3.6436 9.5854 IR Inten -- 22.2447 703.0916 247.1949 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 -0.01 0.01 0.00 -0.03 0.04 -0.02 5 7 0.00 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 6 7 0.00 0.00 0.00 0.01 -0.01 0.01 -0.07 0.08 -0.04 7 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.03 0.00 8 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.03 0.00 9 6 0.00 0.01 0.00 0.01 0.00 0.00 -0.01 0.03 -0.01 10 1 0.01 -0.01 0.01 0.00 0.01 0.00 0.03 -0.03 0.01 11 6 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.04 0.00 12 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.02 0.00 13 1 0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 0.02 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 15 6 0.00 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.01 16 1 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 17 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 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 0.01 0.00 0.00 -0.01 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 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 -0.01 0.00 0.00 0.00 30 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 32 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.14 -0.02 33 6 0.00 0.00 0.00 -0.02 0.01 -0.01 0.10 -0.13 0.05 34 1 0.00 0.00 0.00 0.01 -0.02 0.00 -0.08 0.15 -0.06 35 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.12 0.17 0.05 36 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.06 -0.15 -0.01 37 1 -0.01 0.02 -0.01 0.01 0.00 0.01 -0.13 -0.09 -0.06 38 6 -0.01 -0.01 0.00 0.00 -0.02 0.00 0.15 0.29 0.04 39 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.26 -0.17 -0.10 40 1 -0.03 0.00 -0.01 0.01 0.01 0.00 0.48 0.02 0.20 41 6 0.01 0.00 0.00 0.00 0.00 0.00 0.13 0.20 0.03 42 6 -0.01 0.00 0.00 0.02 0.00 0.01 -0.05 -0.27 0.01 43 8 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.00 0.00 44 1 0.00 0.02 0.00 0.01 0.02 0.00 -0.07 -0.38 0.00 45 1 0.01 0.01 0.00 0.00 0.02 0.00 0.02 0.04 0.00 46 6 -0.01 -0.01 0.00 0.22 -0.06 0.08 0.01 0.00 0.01 47 6 0.00 0.00 0.00 -0.12 0.05 -0.10 -0.01 0.01 -0.01 48 6 0.02 0.01 0.00 -0.14 0.01 -0.04 0.00 -0.01 0.00 49 6 0.00 -0.01 0.00 0.04 0.05 0.01 0.00 0.01 0.00 50 6 -0.01 0.01 -0.01 -0.01 -0.03 0.00 -0.02 0.00 -0.01 51 6 -0.02 0.01 -0.01 0.05 -0.05 0.02 0.01 -0.01 0.01 52 1 0.05 0.03 0.01 -0.22 -0.24 -0.06 -0.02 -0.01 -0.01 53 6 -0.01 -0.02 0.00 0.07 0.04 0.02 0.01 0.00 0.00 54 1 0.06 -0.01 0.02 -0.06 -0.03 -0.01 0.01 -0.01 0.00 55 6 0.01 0.01 0.00 -0.05 0.05 -0.02 -0.01 0.02 -0.01 56 1 0.06 -0.01 0.02 -0.13 -0.02 -0.04 -0.03 0.00 -0.01 57 1 0.04 0.03 0.01 -0.12 -0.17 -0.01 0.00 -0.02 0.00 58 1 0.02 -0.01 0.01 -0.01 -0.17 0.02 0.00 -0.03 0.00 59 6 -0.03 -0.02 -0.01 0.00 -0.01 0.00 -0.02 -0.04 0.00 60 6 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 61 6 -0.02 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 62 1 0.11 -0.14 0.20 0.03 -0.04 0.04 0.00 -0.01 0.06 63 1 0.40 0.10 -0.18 0.10 0.03 -0.06 0.04 0.01 -0.02 64 1 -0.08 0.25 -0.21 -0.02 0.05 -0.05 0.01 0.04 0.00 65 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 66 1 0.18 0.14 0.22 -0.01 0.00 0.03 0.02 0.02 0.02 67 1 0.14 -0.17 0.02 0.00 0.00 -0.01 0.04 -0.04 -0.04 68 1 -0.11 0.19 0.00 0.00 0.02 0.00 0.02 0.03 0.00 69 6 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.20 0.04 -0.03 0.01 0.01 0.00 0.00 0.00 0.00 71 1 -0.09 0.24 -0.22 0.00 0.01 -0.02 0.00 0.00 0.00 72 1 -0.23 -0.04 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 73 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 74 1 -0.09 0.13 0.03 0.00 0.00 0.01 0.00 0.00 0.00 75 1 0.07 0.04 0.07 0.00 0.01 0.00 0.00 0.00 0.00 76 1 -0.10 -0.03 -0.06 0.01 0.00 0.00 0.00 0.00 0.01 77 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.09 0.02 0.15 0.00 0.00 0.01 -0.01 0.00 0.00 79 1 0.18 -0.03 -0.04 0.02 0.00 0.00 -0.01 0.00 0.00 80 1 -0.08 0.10 -0.07 0.00 0.01 -0.01 0.00 0.00 -0.01 81 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 1 0.10 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 83 1 -0.04 0.08 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 84 1 -0.09 0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.45 0.13 0.23 0.02 0.01 0.01 86 1 -0.03 0.00 0.01 -0.44 0.04 -0.11 -0.01 0.00 0.00 87 1 0.01 -0.01 0.00 -0.07 -0.27 0.26 -0.01 -0.01 0.01 205 206 207 A A A Frequencies -- 1619.4082 1641.5464 1663.9822 Red. masses -- 6.9134 5.2234 5.3582 Frc consts -- 10.6820 8.2930 8.7411 IR Inten -- 213.3093 16.4262 127.0814 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.05 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.11 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 7 6 -0.11 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.01 0.25 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.13 -0.33 0.08 -0.01 0.01 0.00 0.00 0.00 0.00 10 1 -0.33 0.31 -0.14 0.01 -0.01 0.00 0.00 0.00 0.00 11 6 0.07 0.34 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.03 -0.16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 13 1 0.05 -0.17 0.03 0.01 0.00 0.00 0.00 0.00 0.00 14 6 -0.03 0.25 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.14 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.04 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.09 -0.08 -0.02 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 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 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 -0.01 30 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 31 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 32 1 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 33 6 0.01 -0.01 0.00 0.01 -0.01 0.01 -0.02 0.03 -0.01 34 1 0.00 0.00 0.00 -0.01 0.02 -0.01 0.07 -0.10 0.04 35 6 0.02 0.02 0.01 -0.01 -0.01 -0.01 0.13 -0.10 0.07 36 6 -0.01 -0.02 0.00 0.01 0.00 0.00 -0.16 0.21 -0.10 37 1 -0.01 -0.01 -0.01 0.00 0.01 0.00 0.25 -0.26 0.14 38 6 0.02 0.03 0.00 -0.01 -0.01 0.00 0.08 -0.14 0.05 39 6 -0.03 -0.02 -0.01 0.02 0.01 0.01 -0.20 0.02 -0.09 40 1 0.06 0.00 0.02 -0.03 0.00 -0.01 0.34 0.17 0.13 41 6 0.02 0.02 0.00 -0.01 -0.01 0.00 0.16 -0.07 0.09 42 6 -0.01 -0.03 0.00 0.00 0.01 0.00 -0.05 0.06 -0.04 43 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 44 1 -0.01 -0.04 0.00 0.00 0.02 0.00 0.18 0.07 0.07 45 1 -0.20 -0.36 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.01 0.00 0.01 -0.05 0.04 -0.03 -0.01 0.01 0.00 47 6 -0.01 0.00 0.00 0.02 -0.01 0.02 0.01 -0.01 0.00 48 6 0.00 0.00 0.00 0.08 -0.27 0.07 -0.10 -0.04 -0.02 49 6 0.00 0.00 0.00 0.06 0.20 -0.01 0.16 0.10 0.04 50 6 -0.01 0.00 0.00 -0.15 0.14 -0.07 0.18 0.01 0.05 51 6 0.01 0.00 0.00 0.09 -0.17 0.05 -0.18 -0.01 -0.05 52 1 -0.01 -0.01 0.00 -0.26 -0.12 -0.07 -0.13 -0.21 -0.01 53 6 0.01 0.00 0.00 0.00 -0.20 0.03 -0.16 -0.10 -0.03 54 1 0.01 0.00 0.00 0.29 0.04 0.08 -0.20 0.12 -0.07 55 6 -0.01 0.01 0.00 -0.08 0.33 -0.07 0.08 0.03 0.02 56 1 -0.01 0.00 0.00 -0.19 -0.13 -0.04 0.17 -0.11 0.07 57 1 0.00 -0.01 0.00 0.23 0.00 0.07 0.11 0.19 0.01 58 1 0.00 -0.02 0.00 0.12 -0.47 0.10 0.10 0.02 0.03 59 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 60 6 -0.01 -0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.01 -0.01 0.01 -0.02 0.01 -0.01 0.01 63 1 0.01 0.00 0.00 -0.04 -0.01 0.02 0.01 0.01 0.02 64 1 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.01 0.00 0.01 0.00 0.00 0.00 0.03 0.00 -0.01 67 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 68 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 -0.01 0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 72 1 -0.05 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 73 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 74 1 -0.02 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 76 1 -0.02 -0.02 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 77 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 78 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 79 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 80 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 81 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 1 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.02 0.01 0.01 -0.03 -0.02 -0.01 -0.01 0.00 0.01 86 1 -0.02 0.00 0.00 0.25 0.00 0.06 0.02 0.01 0.01 87 1 -0.01 -0.01 0.01 0.01 0.04 -0.03 0.00 0.02 0.00 208 209 210 A A A Frequencies -- 1666.6568 1668.4316 1700.2190 Red. masses -- 5.6269 5.7227 6.3679 Frc consts -- 9.2089 9.3857 10.8456 IR Inten -- 307.3661 58.9751 640.2532 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 4 8 -0.01 0.01 -0.01 0.00 -0.01 0.00 -0.03 0.00 -0.02 5 7 0.01 0.00 0.00 0.03 -0.01 0.00 -0.06 0.01 -0.01 6 7 0.01 -0.01 0.01 -0.02 0.02 -0.01 -0.26 0.20 -0.13 7 6 0.08 0.02 0.02 0.10 0.03 0.02 0.00 -0.02 0.00 8 6 -0.16 0.04 -0.05 -0.19 0.04 -0.06 0.00 0.01 0.00 9 6 0.14 -0.08 0.05 0.16 -0.09 0.06 0.00 -0.01 0.00 10 1 -0.09 0.24 -0.06 -0.10 0.29 -0.07 0.00 -0.01 0.00 11 6 -0.14 -0.07 -0.04 -0.17 -0.09 -0.05 0.02 0.03 0.00 12 6 0.23 0.06 0.07 0.28 0.08 0.08 -0.02 -0.02 -0.01 13 1 -0.31 -0.01 -0.10 -0.39 -0.01 -0.13 0.03 -0.01 0.01 14 6 -0.14 -0.01 -0.04 -0.17 -0.01 -0.05 -0.01 0.01 0.00 15 6 0.02 0.01 0.01 0.01 0.02 0.01 0.08 -0.01 0.02 16 1 -0.07 0.00 -0.03 -0.07 0.01 -0.03 -0.07 -0.05 -0.04 17 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.02 0.01 18 1 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.06 0.02 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 -0.01 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 28 6 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 -0.04 0.01 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 31 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 -0.01 0.02 32 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.24 -0.03 33 6 0.00 -0.01 0.00 0.02 0.00 0.01 0.36 -0.29 0.17 34 1 -0.04 0.04 -0.02 0.02 -0.01 0.01 -0.18 0.60 -0.16 35 6 -0.08 0.06 -0.04 0.06 -0.06 0.03 -0.12 0.01 -0.06 36 6 0.10 -0.14 0.06 -0.08 0.13 -0.05 0.00 0.11 -0.01 37 1 -0.17 0.16 -0.09 0.15 -0.14 0.08 0.11 -0.01 0.05 38 6 -0.05 0.10 -0.03 0.04 -0.09 0.03 -0.03 -0.14 0.00 39 6 0.12 -0.01 0.06 -0.09 0.02 -0.05 0.06 0.05 0.02 40 1 -0.21 -0.11 -0.08 0.17 0.09 0.06 -0.04 0.03 -0.02 41 6 -0.10 0.05 -0.05 0.08 -0.04 0.04 -0.04 -0.04 -0.01 42 6 0.04 -0.05 0.03 -0.03 0.05 -0.02 0.11 0.05 0.05 43 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.12 -0.06 -0.05 0.10 0.05 0.04 0.06 0.12 0.02 45 1 -0.07 0.17 -0.04 -0.09 0.21 -0.04 0.00 -0.03 0.00 46 6 0.01 0.01 0.00 -0.02 0.00 -0.01 0.03 -0.01 0.01 47 6 0.01 -0.01 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 48 6 -0.11 -0.04 -0.02 0.10 0.03 0.02 -0.03 0.00 -0.01 49 6 0.15 0.09 0.03 -0.12 -0.07 -0.03 0.02 0.01 0.00 50 6 0.17 0.01 0.05 -0.15 0.00 -0.04 0.02 -0.01 0.01 51 6 -0.17 -0.01 -0.05 0.14 0.01 0.04 -0.02 0.00 -0.01 52 1 -0.12 -0.21 -0.02 0.10 0.17 0.01 -0.01 -0.02 0.00 53 6 -0.15 -0.09 -0.03 0.12 0.07 0.03 -0.01 0.00 0.00 54 1 -0.20 0.11 -0.07 0.16 -0.09 0.06 -0.03 0.01 -0.01 55 6 0.08 0.03 0.02 -0.06 -0.02 -0.02 0.01 -0.01 0.00 56 1 0.16 -0.10 0.06 -0.13 0.08 -0.05 0.02 -0.01 0.01 57 1 0.10 0.18 0.00 -0.07 -0.14 0.00 0.00 0.01 0.00 58 1 0.09 0.03 0.03 -0.07 -0.03 -0.02 0.00 0.01 0.00 59 6 0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 0.01 0.00 60 6 0.02 -0.01 0.01 0.02 -0.01 0.01 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.01 -0.02 63 1 0.00 -0.01 -0.02 0.01 0.01 0.01 -0.01 -0.01 -0.01 64 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 -0.02 0.00 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.00 67 1 0.00 0.01 0.00 0.01 -0.01 0.01 -0.01 0.01 0.01 68 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 71 1 -0.01 0.02 0.01 -0.02 0.03 0.02 0.00 0.00 0.00 72 1 -0.01 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 73 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.01 -0.02 0.00 0.01 -0.02 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 1 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 77 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 79 1 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 80 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 81 6 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 82 1 0.01 0.01 0.01 0.01 0.01 0.01 0.00 0.00 0.00 83 1 0.00 -0.02 0.01 0.00 -0.02 0.01 0.00 0.00 0.00 84 1 0.00 -0.01 -0.01 0.01 -0.02 -0.01 0.00 0.00 0.00 85 1 0.00 0.00 0.02 -0.02 -0.01 -0.02 0.02 0.00 0.00 86 1 0.01 0.02 0.01 0.02 -0.01 0.01 -0.03 0.00 -0.02 87 1 0.00 0.01 0.00 0.01 0.00 -0.01 -0.01 -0.01 0.01 211 212 213 A A A Frequencies -- 1723.2491 3024.4425 3032.1964 Red. masses -- 7.7200 1.0821 1.0360 Frc consts -- 13.5071 5.8318 5.6122 IR Inten -- 641.4068 11.8710 31.1865 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 7 -0.41 0.05 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.05 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.07 -0.10 0.03 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.02 0.05 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.02 -0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.04 0.01 -0.02 0.00 0.00 0.00 0.01 0.01 0.00 11 6 0.05 0.11 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.05 -0.07 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.07 -0.06 0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.12 0.07 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.54 -0.04 0.11 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.41 -0.33 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.03 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.00 18 1 0.14 0.16 0.02 0.01 0.05 -0.35 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 0.02 0.05 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.01 0.00 0.00 0.00 0.03 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 24 1 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 1 -0.01 0.01 0.00 0.01 0.01 0.01 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 28 6 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 29 1 0.01 0.02 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.03 -0.16 0.00 0.00 0.00 31 6 0.01 0.02 0.01 0.00 0.01 -0.08 0.00 0.00 0.00 32 1 -0.04 0.03 0.01 -0.03 -0.11 0.91 0.00 0.00 0.00 33 6 -0.07 0.06 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.03 -0.11 0.03 0.01 0.00 0.00 0.00 0.00 0.00 35 6 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 -0.02 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 49 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 63 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 -0.01 67 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 -0.01 68 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.04 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 0.18 71 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.07 -0.04 -0.02 72 1 -0.02 0.00 0.01 0.00 0.00 0.00 -0.02 0.17 -0.04 73 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 74 1 0.00 0.01 -0.01 0.00 0.00 0.00 -0.08 -0.05 -0.02 75 1 0.00 0.00 0.00 0.00 0.00 0.00 0.14 -0.06 -0.09 76 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.16 -0.03 77 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.01 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 80 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 81 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.01 82 1 0.01 0.00 0.00 0.00 0.00 0.00 0.08 -0.47 0.11 83 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.41 0.19 0.31 84 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 0.04 -0.54 85 1 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 214 215 216 A A A Frequencies -- 3035.1794 3036.4250 3038.5532 Red. masses -- 1.0391 1.0365 1.0399 Frc consts -- 5.6402 5.6302 5.6569 IR Inten -- 51.9005 29.5172 99.7393 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 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 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 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 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 41 6 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 8 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 6 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 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 -0.02 -0.03 62 1 -0.06 -0.07 -0.01 0.14 0.15 0.02 0.25 0.28 0.03 63 1 -0.02 0.04 -0.02 0.04 -0.09 0.03 0.08 -0.16 0.06 64 1 0.08 -0.02 -0.05 -0.20 0.05 0.12 -0.37 0.10 0.23 65 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 -0.03 66 1 0.01 -0.04 0.02 0.02 -0.08 0.03 -0.07 0.21 -0.08 67 1 0.06 0.05 0.01 0.12 0.11 0.03 -0.31 -0.29 -0.07 68 1 -0.02 0.00 -0.08 -0.04 -0.01 -0.17 0.11 0.03 0.48 69 6 0.01 -0.02 -0.03 0.00 0.00 0.00 0.00 -0.01 -0.01 70 1 0.12 -0.04 0.47 0.00 0.00 -0.02 0.05 -0.02 0.22 71 1 -0.18 -0.10 -0.04 0.01 0.01 0.00 -0.09 -0.05 -0.02 72 1 -0.04 0.42 -0.11 0.00 -0.02 0.01 -0.02 0.20 -0.05 73 6 0.01 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.22 0.13 0.06 0.03 0.02 0.01 -0.03 -0.02 -0.01 75 1 -0.37 0.17 0.25 -0.05 0.02 0.03 0.03 -0.02 -0.02 76 1 0.05 -0.42 0.09 0.01 -0.06 0.01 -0.01 0.06 -0.01 77 6 0.00 0.00 0.00 -0.02 0.04 -0.01 0.00 0.00 0.00 78 1 -0.01 0.01 0.01 0.44 -0.19 -0.28 0.01 0.00 0.00 79 1 0.00 0.00 -0.02 0.11 0.02 0.51 0.00 0.00 0.01 80 1 0.01 0.01 0.00 -0.36 -0.29 -0.07 -0.01 -0.01 0.00 81 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 82 1 0.00 0.00 0.00 0.01 -0.05 0.01 -0.01 0.08 -0.02 83 1 0.00 0.00 0.00 -0.04 0.02 0.03 0.08 -0.03 -0.06 84 1 0.00 0.00 0.00 -0.01 0.00 -0.06 0.02 -0.01 0.10 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 217 218 219 A A A Frequencies -- 3040.2292 3040.5866 3042.3824 Red. masses -- 1.0733 1.0395 1.0702 Frc consts -- 5.8449 5.6623 5.8366 IR Inten -- 26.3424 41.1620 30.9953 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.08 0.59 0.00 0.00 0.00 0.00 0.00 -0.01 19 6 0.02 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 -0.01 20 1 -0.17 0.06 0.08 0.00 0.00 0.00 0.02 0.00 -0.01 21 1 -0.01 0.07 -0.55 0.00 0.00 -0.01 0.01 -0.02 0.18 22 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.05 23 1 -0.01 -0.01 0.15 0.00 0.00 0.01 0.03 0.04 -0.60 24 1 0.00 0.02 -0.01 0.00 0.00 0.00 0.03 -0.16 0.05 25 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 0.02 -0.05 26 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.13 -0.10 -0.09 27 1 -0.01 -0.01 0.08 0.00 0.00 -0.01 -0.06 -0.10 0.65 28 6 0.02 -0.01 0.03 0.00 0.00 0.00 0.01 -0.01 0.02 29 1 -0.18 0.05 0.08 0.00 0.00 0.00 -0.07 0.02 0.03 30 1 0.00 0.06 -0.43 0.00 0.00 0.00 0.00 0.04 -0.30 31 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.01 -0.02 0.16 0.00 0.00 0.00 0.00 0.00 -0.02 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 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 8 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 6 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 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 62 1 0.00 0.00 0.00 -0.16 -0.17 -0.02 -0.01 -0.01 0.00 63 1 0.00 0.00 0.00 -0.05 0.10 -0.04 0.00 0.01 0.00 64 1 0.00 0.00 0.00 0.23 -0.06 -0.14 0.01 0.00 -0.01 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 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 0.02 0.01 -0.01 -0.01 0.00 68 1 0.00 0.00 0.00 -0.01 0.00 -0.06 0.00 0.00 0.01 69 6 0.00 0.00 0.00 0.01 -0.02 -0.02 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.09 -0.03 0.36 0.00 0.00 0.00 71 1 0.00 0.00 0.00 -0.15 -0.08 -0.03 0.00 0.00 0.00 72 1 0.00 0.00 0.00 -0.03 0.34 -0.09 0.00 0.00 0.00 73 6 0.00 0.00 0.00 -0.01 -0.01 0.03 0.00 0.00 0.00 74 1 0.00 0.00 0.00 -0.20 -0.12 -0.06 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.33 -0.15 -0.22 0.00 0.00 0.00 76 1 0.00 0.00 0.00 -0.05 0.37 -0.08 0.00 0.00 0.00 77 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 78 1 0.00 0.00 0.00 0.12 -0.05 -0.08 0.01 0.00 0.00 79 1 0.00 0.00 0.00 0.03 0.01 0.14 0.00 0.00 0.01 80 1 0.00 0.00 0.00 -0.09 -0.08 -0.02 0.00 0.00 0.00 81 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 82 1 0.00 0.00 0.00 -0.03 0.16 -0.04 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.15 -0.07 -0.11 0.00 0.00 0.00 84 1 0.00 0.00 0.00 0.05 -0.01 0.19 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 220 221 222 A A A Frequencies -- 3044.4806 3045.1581 3046.7689 Red. masses -- 1.0405 1.0649 1.0636 Frc consts -- 5.6824 5.8181 5.8169 IR Inten -- 88.1569 11.6435 54.4720 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 18 1 0.00 0.00 0.00 -0.01 -0.03 0.23 0.00 0.02 -0.18 19 6 0.00 0.00 0.00 0.01 -0.01 0.02 0.00 0.00 0.01 20 1 0.00 0.00 0.00 -0.16 0.05 0.08 -0.02 0.01 0.01 21 1 0.00 0.00 0.00 0.00 0.04 -0.35 0.00 0.02 -0.15 22 6 0.00 0.00 0.00 0.00 0.01 0.03 0.01 -0.02 -0.04 23 1 0.00 0.00 0.01 0.02 0.03 -0.37 -0.03 -0.04 0.52 24 1 0.00 0.00 0.00 0.03 -0.19 0.06 -0.04 0.29 -0.08 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 -0.04 26 1 0.00 0.00 0.00 -0.04 -0.03 -0.03 -0.25 -0.20 -0.17 27 1 0.00 0.00 -0.02 0.00 -0.01 0.05 -0.05 -0.09 0.60 28 6 0.00 0.00 0.00 -0.03 0.02 -0.04 -0.01 0.01 -0.01 29 1 0.00 0.00 0.00 0.34 -0.10 -0.15 0.16 -0.04 -0.07 30 1 0.00 0.00 0.01 0.00 -0.09 0.63 0.00 -0.03 0.19 31 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 32 1 0.00 0.00 0.00 -0.01 -0.03 0.23 0.00 0.00 -0.02 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 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 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 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 8 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 6 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 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 62 1 -0.24 -0.27 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 63 1 -0.07 0.15 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.35 -0.10 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 66 1 -0.07 0.19 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 67 1 -0.29 -0.27 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 68 1 0.10 0.03 0.45 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 70 1 -0.04 0.01 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.05 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.01 -0.13 0.03 0.00 0.00 0.00 0.00 0.00 0.00 73 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.06 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 75 1 -0.12 0.05 0.08 0.00 0.00 0.00 0.00 0.00 0.00 76 1 0.02 -0.12 0.03 0.00 0.00 0.00 0.00 0.00 0.00 77 6 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.19 -0.08 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.04 0.01 0.21 0.00 0.00 0.00 0.00 0.00 0.00 80 1 -0.14 -0.12 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 81 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 1 0.01 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 83 1 -0.04 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 84 1 -0.01 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 223 224 225 A A A Frequencies -- 3051.5783 3101.7424 3103.6006 Red. masses -- 1.0724 1.1022 1.0998 Frc consts -- 5.8840 6.2480 6.2415 IR Inten -- 58.2779 32.3759 47.5208 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 17 6 0.00 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 -0.09 0.63 0.00 0.00 0.00 0.00 0.00 -0.02 19 6 -0.03 0.01 -0.03 0.00 0.00 0.00 -0.01 0.00 0.01 20 1 0.31 -0.10 -0.14 0.00 0.00 0.00 0.13 -0.04 -0.06 21 1 0.01 -0.08 0.56 0.00 0.00 0.00 0.00 0.01 -0.03 22 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.03 -0.02 23 1 -0.01 -0.01 0.13 0.00 0.00 0.00 -0.01 -0.01 0.18 24 1 -0.02 0.14 -0.04 0.00 0.00 0.00 0.05 -0.33 0.08 25 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.02 26 1 -0.04 -0.03 -0.03 0.00 0.00 0.00 0.25 0.19 0.16 27 1 -0.01 -0.01 0.06 0.00 0.00 0.00 -0.01 -0.01 0.10 28 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.05 0.01 0.05 29 1 0.11 -0.03 -0.05 0.00 0.00 0.00 0.66 -0.20 -0.26 30 1 0.00 -0.02 0.12 0.00 0.00 0.00 -0.01 0.05 -0.36 31 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 32 1 -0.01 -0.03 0.25 0.00 0.00 0.00 0.00 0.01 -0.07 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.01 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 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 8 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 6 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 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 -0.11 -0.13 -0.02 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 -0.12 0.04 0.08 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 66 1 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 -0.05 -0.04 -0.01 0.00 0.00 0.00 68 1 0.00 0.00 0.00 -0.01 0.00 -0.06 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.02 -0.06 0.06 0.00 0.00 0.00 70 1 0.00 0.00 0.00 -0.15 0.03 -0.61 0.00 0.00 0.00 71 1 0.00 0.00 0.00 -0.01 -0.02 0.01 0.00 0.00 0.00 72 1 0.00 0.00 0.00 -0.06 0.67 -0.15 0.00 0.00 0.00 73 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.07 -0.03 -0.05 0.00 0.00 0.00 76 1 0.00 0.00 0.00 0.01 -0.11 0.02 0.00 0.00 0.00 77 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.00 0.00 0.00 0.02 -0.01 -0.01 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 80 1 0.00 0.00 0.00 0.03 0.02 0.00 0.00 0.00 0.00 81 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 82 1 0.00 0.00 0.00 0.02 -0.13 0.03 0.00 0.00 0.00 83 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 84 1 0.00 0.00 0.00 0.03 -0.01 0.13 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 226 227 228 A A A Frequencies -- 3104.7335 3104.8411 3105.3281 Red. masses -- 1.1025 1.0952 1.1020 Frc consts -- 6.2616 6.2207 6.2610 IR Inten -- 29.9831 73.0170 38.2551 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.07 0.02 0.03 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.01 -0.06 0.03 0.00 0.00 0.00 23 1 0.00 0.00 -0.01 0.01 0.01 -0.23 0.00 0.00 0.01 24 1 -0.01 0.03 -0.01 -0.11 0.69 -0.18 0.00 -0.02 0.00 25 6 0.00 0.00 0.00 -0.04 -0.03 -0.03 0.00 0.00 0.00 26 1 0.02 0.01 0.01 0.43 0.34 0.27 -0.01 -0.01 -0.01 27 1 0.00 0.00 0.01 -0.02 -0.03 0.15 0.00 0.00 0.00 28 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.10 -0.03 -0.04 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 31 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 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 8 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 6 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 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 -0.03 -0.01 0.01 0.00 0.00 0.00 -0.07 -0.03 0.02 62 1 0.18 0.21 0.03 0.00 0.00 0.00 0.43 0.49 0.07 63 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 64 1 0.19 -0.06 -0.12 0.00 0.00 0.00 0.45 -0.14 -0.29 65 6 0.03 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 66 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 1 -0.25 -0.23 -0.04 0.01 0.01 0.00 -0.01 -0.01 0.00 68 1 -0.06 -0.01 -0.32 0.00 0.00 0.02 0.00 0.00 0.00 69 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 70 1 -0.02 0.01 -0.09 0.00 0.00 0.00 -0.02 0.00 -0.09 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 -0.01 0.09 -0.02 0.00 0.00 0.00 -0.01 0.11 -0.03 73 6 0.04 -0.05 -0.01 0.00 0.00 0.00 -0.02 0.03 0.01 74 1 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.02 0.02 0.01 75 1 -0.40 0.17 0.27 0.02 -0.01 -0.02 0.23 -0.10 -0.15 76 1 -0.06 0.51 -0.12 0.00 -0.03 0.01 0.03 -0.30 0.07 77 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 78 1 -0.03 0.01 0.02 0.00 0.00 0.00 -0.08 0.04 0.05 79 1 0.01 0.00 0.04 0.00 0.00 0.00 0.00 0.00 -0.02 80 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.11 -0.09 -0.02 81 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 82 1 0.03 -0.19 0.05 0.00 0.01 0.00 -0.01 0.06 -0.02 83 1 0.13 -0.05 -0.09 -0.01 0.00 0.01 -0.08 0.03 0.05 84 1 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.04 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 229 230 231 A A A Frequencies -- 3107.7866 3109.3806 3110.9853 Red. masses -- 1.1023 1.1019 1.1029 Frc consts -- 6.2727 6.2766 6.2889 IR Inten -- 40.6451 25.3490 68.1827 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.03 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.32 0.11 0.13 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 -0.02 0.12 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 0.01 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.06 0.35 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.03 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.37 -0.29 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.04 0.06 -0.33 0.00 0.00 0.00 0.00 0.00 0.00 28 6 -0.03 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.39 -0.12 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 30 1 -0.01 0.05 -0.29 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 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 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 41 6 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 8 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 6 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 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 62 1 0.00 0.00 0.00 0.07 0.08 0.01 0.00 0.00 0.00 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.08 -0.02 -0.05 0.00 0.00 0.00 65 6 0.00 0.00 0.00 -0.04 -0.03 -0.05 0.00 0.00 0.00 66 1 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 67 1 0.00 0.00 0.00 0.43 0.41 0.08 -0.03 -0.03 0.00 68 1 0.00 0.00 0.00 0.10 0.02 0.52 -0.01 0.00 -0.03 69 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 70 1 0.00 0.00 0.00 -0.02 0.00 -0.07 -0.02 0.00 -0.08 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 -0.01 0.08 -0.02 -0.01 0.08 -0.02 73 6 0.00 0.00 0.00 0.01 -0.02 0.00 -0.01 0.01 0.00 74 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 75 1 0.00 0.00 0.00 -0.13 0.06 0.09 0.08 -0.03 -0.05 76 1 0.00 0.00 0.00 -0.02 0.20 -0.05 0.01 -0.10 0.02 77 6 0.00 0.00 0.00 0.02 0.01 0.01 0.00 0.00 0.00 78 1 0.00 0.00 0.00 -0.04 0.02 0.03 0.00 0.00 0.00 79 1 0.00 0.00 0.00 -0.02 0.00 -0.11 0.00 0.00 0.01 80 1 0.00 0.00 0.00 -0.14 -0.12 -0.03 0.01 0.01 0.00 81 6 0.00 0.00 0.00 -0.02 0.04 0.00 -0.02 0.00 0.09 82 1 0.00 0.00 0.00 0.05 -0.35 0.08 -0.03 0.14 -0.01 83 1 0.00 0.00 0.00 0.20 -0.08 -0.15 0.48 -0.21 -0.34 84 1 0.00 0.00 0.00 0.01 0.00 0.06 -0.19 0.05 -0.71 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 232 233 234 A A A Frequencies -- 3111.6528 3112.4013 3114.7791 Red. masses -- 1.1020 1.1011 1.1026 Frc consts -- 6.2866 6.2844 6.3027 IR Inten -- 61.9743 114.0171 62.9462 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.02 0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.02 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.06 0.01 0.06 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.70 -0.23 -0.29 -0.01 0.00 0.00 0.00 0.00 0.00 21 1 -0.02 0.06 -0.40 0.00 0.00 0.01 0.00 0.00 0.00 22 6 0.00 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 0.01 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.03 0.20 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.17 -0.13 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.02 0.02 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.06 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.01 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 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 8 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 6 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 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 62 1 0.00 0.00 0.00 0.02 0.03 0.00 0.07 0.09 0.01 63 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.02 -0.01 -0.02 0.07 -0.02 -0.05 65 6 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.00 0.00 0.00 66 1 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 0.14 0.13 0.02 0.02 0.02 0.00 68 1 0.00 0.00 0.00 0.03 0.01 0.16 0.01 0.00 0.02 69 6 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 70 1 0.00 0.00 0.00 -0.04 0.01 -0.15 0.00 0.00 -0.02 71 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 -0.02 0.17 -0.04 0.00 0.02 0.00 73 6 0.00 0.00 0.00 0.02 -0.03 -0.01 0.00 0.00 0.00 74 1 0.00 0.00 0.00 -0.02 -0.02 -0.01 0.00 0.00 0.00 75 1 0.00 0.00 0.00 -0.20 0.09 0.14 -0.01 0.01 0.01 76 1 0.00 0.00 0.00 -0.03 0.27 -0.07 0.00 0.02 -0.01 77 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.06 0.00 0.07 78 1 0.00 0.00 0.00 -0.04 0.02 0.03 0.61 -0.27 -0.37 79 1 0.00 0.00 0.00 -0.01 0.00 -0.04 -0.12 -0.02 -0.50 80 1 0.00 0.00 0.00 -0.09 -0.07 -0.02 0.26 0.23 0.06 81 6 0.00 0.00 0.00 0.04 -0.07 0.01 0.00 0.00 0.00 82 1 0.00 0.01 0.00 -0.10 0.68 -0.16 0.00 0.02 -0.01 83 1 0.00 0.00 0.00 -0.29 0.12 0.22 -0.01 0.00 0.01 84 1 0.00 0.00 0.00 -0.05 0.00 -0.24 0.00 0.00 -0.01 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 235 236 237 A A A Frequencies -- 3118.4365 3151.1531 3156.9295 Red. masses -- 1.1016 1.0999 1.0899 Frc consts -- 6.3117 6.4350 6.3999 IR Inten -- 94.3919 24.1178 38.7091 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 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 -0.02 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.08 -0.01 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.30 0.94 0.13 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 19 6 0.00 0.00 0.00 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 -0.06 0.01 0.02 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 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 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 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 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 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 8 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 6 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 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 1 0.08 0.09 0.02 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 64 1 0.08 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 65 6 -0.01 -0.01 -0.01 0.00 0.02 -0.01 0.00 0.00 0.00 66 1 0.00 -0.01 0.00 0.06 -0.16 0.06 0.00 0.00 0.00 67 1 0.12 0.11 0.02 -0.04 -0.03 -0.01 0.00 0.00 0.00 68 1 0.03 0.01 0.14 0.01 0.00 0.05 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 73 6 0.00 0.00 0.00 -0.07 -0.05 -0.01 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.75 0.44 0.24 0.00 0.00 0.00 75 1 -0.02 0.01 0.02 0.17 -0.09 -0.12 0.00 0.00 0.00 76 1 0.00 0.03 -0.01 -0.05 0.27 -0.06 0.00 0.00 0.00 77 6 -0.06 -0.04 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.01 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.12 0.01 0.60 0.00 0.00 0.00 0.00 0.00 0.00 80 1 0.56 0.47 0.09 0.00 0.00 0.00 0.00 0.00 0.00 81 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 1 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 83 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 84 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 238 239 240 A A A Frequencies -- 3164.9292 3171.1311 3174.2396 Red. masses -- 1.0572 1.0896 1.0975 Frc consts -- 6.2393 6.4560 6.5156 IR Inten -- 38.6136 6.2718 7.6834 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 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 0.03 -0.01 -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 6 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 -0.01 0.00 0.00 0.00 33 6 0.00 0.00 0.00 -0.07 -0.05 -0.02 0.00 0.00 0.00 34 1 -0.02 -0.01 -0.01 0.77 0.58 0.24 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 -0.06 -0.07 -0.02 0.00 0.00 0.00 38 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 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 8 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 0.02 -0.01 0.01 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 0.04 -0.02 0.05 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.02 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 53 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 62 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 63 1 -0.01 0.02 -0.01 0.00 0.00 0.00 -0.03 0.06 -0.03 64 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.07 0.03 66 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.28 0.74 -0.26 67 1 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.13 0.04 68 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 -0.19 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.01 70 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.01 -0.08 71 1 0.03 0.01 0.01 0.00 0.00 0.00 -0.35 -0.18 -0.06 72 1 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.09 0.03 73 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.14 0.08 0.04 75 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.02 76 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.04 -0.01 77 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.20 0.55 -0.43 0.01 0.01 -0.01 0.00 0.01 -0.01 86 1 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 -0.58 -0.31 -0.15 -0.01 -0.01 0.00 -0.01 -0.01 0.00 241 242 243 A A A Frequencies -- 3179.0413 3187.5208 3191.8150 Red. masses -- 1.0967 1.0947 1.0891 Frc consts -- 6.5302 6.5529 6.5375 IR Inten -- 12.4749 13.9242 9.7838 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.05 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.08 0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.91 -0.09 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 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 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 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 8 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 0.33 -0.13 0.11 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 6 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 6 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 0.01 0.00 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.03 -0.06 0.01 0.02 -0.05 0.01 0.00 0.00 0.00 62 1 0.10 0.10 0.01 0.09 0.09 0.01 0.00 0.00 0.00 63 1 -0.28 0.57 -0.26 -0.26 0.55 -0.24 0.00 0.00 0.00 64 1 -0.13 0.03 0.09 -0.12 0.03 0.08 0.00 0.00 0.00 65 6 -0.01 0.03 -0.01 0.00 -0.02 0.01 0.00 0.00 0.00 66 1 0.11 -0.29 0.10 -0.08 0.21 -0.08 0.00 0.00 0.00 67 1 -0.06 -0.05 -0.01 0.04 0.03 0.01 0.00 0.00 0.00 68 1 0.02 0.01 0.07 -0.01 0.00 -0.05 0.00 0.00 0.00 69 6 0.04 0.03 0.01 -0.05 -0.03 -0.02 0.00 0.00 0.00 70 1 -0.03 0.01 -0.12 0.03 -0.01 0.13 0.00 0.00 0.00 71 1 -0.50 -0.26 -0.09 0.57 0.29 0.10 0.00 0.00 0.00 72 1 0.02 -0.12 0.03 -0.02 0.13 -0.04 0.00 0.00 0.00 73 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 -0.06 -0.03 -0.02 0.04 0.02 0.01 0.00 0.00 0.00 75 1 -0.01 0.01 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 76 1 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 77 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 -0.01 -0.03 0.02 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 244 245 246 A A A Frequencies -- 3194.7675 3197.6166 3201.9866 Red. masses -- 1.0893 1.0866 1.0890 Frc consts -- 6.5508 6.5461 6.5782 IR Inten -- 5.1561 0.8291 0.3207 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 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 6 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 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.07 0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 -0.05 -0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.62 0.64 0.24 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.03 -0.01 0.01 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 1 0.01 -0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.31 0.11 -0.16 0.00 0.00 0.00 -0.01 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 0.02 -0.02 0.01 0.03 -0.03 0.01 50 6 0.00 0.00 0.00 0.01 0.03 0.00 -0.02 -0.06 0.00 51 6 0.00 0.00 0.00 0.01 0.04 0.00 0.01 0.03 0.00 52 1 0.00 0.00 0.00 -0.23 0.24 -0.10 -0.31 0.32 -0.13 53 6 0.00 0.00 0.00 0.02 -0.02 0.01 -0.02 0.02 -0.01 54 1 0.00 -0.01 0.00 -0.11 -0.40 0.03 0.19 0.68 -0.05 55 6 0.00 0.00 0.00 -0.04 -0.01 -0.01 -0.01 0.00 0.00 56 1 0.00 0.00 0.00 -0.13 -0.48 0.02 -0.10 -0.40 0.02 57 1 0.00 0.00 0.00 -0.27 0.27 -0.12 0.21 -0.22 0.10 58 1 0.00 0.00 0.00 0.50 0.16 0.14 0.09 0.03 0.02 59 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 86 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 87 1 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.02 -0.01 -0.01 247 248 249 A A A Frequencies -- 3208.0194 3213.0018 3217.1722 Red. masses -- 1.0920 1.0923 1.0935 Frc consts -- 6.6214 6.6439 6.6683 IR Inten -- 8.1759 16.9232 16.8769 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.04 0.03 0.01 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.42 -0.33 -0.09 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.06 0.02 -0.02 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.04 -0.34 0.03 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 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 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 -0.01 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.23 0.25 0.09 38 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.03 -0.03 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.01 40 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.38 -0.09 41 6 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 8 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 0.71 -0.26 0.37 45 1 0.00 0.00 0.00 0.68 -0.25 0.23 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 -0.04 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 50 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.41 -0.42 0.17 0.00 0.00 0.00 0.01 -0.01 0.01 53 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 1 0.11 0.40 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 55 6 -0.05 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 56 1 0.01 0.04 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 57 1 -0.12 0.11 -0.05 0.00 0.00 0.00 0.01 -0.01 0.01 58 1 0.59 0.18 0.16 0.00 0.00 0.00 0.00 0.00 0.00 59 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 80 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 81 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 84 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 1 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 250 251 252 A A A Frequencies -- 3217.7126 3225.3948 3227.8388 Red. masses -- 1.0961 1.0996 1.0948 Frc consts -- 6.6864 6.7396 6.7207 IR Inten -- 21.9136 44.3254 31.1597 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.05 -0.01 10 1 0.00 0.00 0.00 0.01 0.01 0.00 0.64 0.51 0.13 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.14 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 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 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 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 1 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 41 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.01 0.00 0.00 0.47 -0.18 0.16 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 0.03 -0.03 0.01 0.02 -0.01 0.01 0.00 0.00 0.00 50 6 -0.01 -0.02 0.00 0.01 0.02 0.00 0.00 0.00 0.00 51 6 -0.02 -0.05 0.00 -0.01 -0.04 0.00 0.00 0.00 0.00 52 1 -0.32 0.32 -0.13 -0.15 0.15 -0.06 0.00 0.00 0.00 53 6 0.03 -0.03 0.01 -0.04 0.04 -0.02 0.00 0.00 0.00 54 1 0.08 0.27 -0.02 -0.07 -0.25 0.02 0.00 0.01 0.00 55 6 -0.01 0.00 0.00 -0.04 -0.01 -0.01 0.00 0.00 0.00 56 1 0.16 0.60 -0.03 0.11 0.41 -0.02 0.00 -0.01 0.00 57 1 -0.36 0.36 -0.17 0.43 -0.44 0.20 -0.01 0.01 0.00 58 1 0.08 0.02 0.02 0.49 0.15 0.13 -0.01 0.00 0.00 59 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 84 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 85 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 87 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 253 254 255 A A A Frequencies -- 3235.9836 3251.5108 3266.0238 Red. masses -- 1.0930 1.1064 1.0999 Frc consts -- 6.7433 6.8919 6.9126 IR Inten -- 23.6174 1.8303 2.9666 Atom AN X Y Z X Y Z X Y Z 1 25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 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 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.06 -0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.03 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.01 -0.08 0.02 0.00 0.00 0.00 0.00 0.00 0.00 40 1 -0.15 0.88 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 41 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.33 0.12 -0.17 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 0.01 0.05 -0.01 0.01 0.07 -0.02 47 6 0.00 0.00 0.00 -0.05 -0.06 0.02 0.04 0.04 -0.01 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 6 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 -0.02 0.02 -0.01 0.01 -0.01 0.00 53 6 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 -0.02 0.00 0.00 -0.02 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 57 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 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 1 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 64 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 72 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 80 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.00 0.00 0.00 0.14 0.41 -0.32 -0.10 -0.30 0.24 86 1 0.00 0.00 0.00 -0.13 -0.58 0.15 -0.17 -0.75 0.19 87 1 0.00 0.00 0.00 0.49 0.26 0.13 -0.39 -0.20 -0.11 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 25 and mass 54.93805 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 6 and mass 12.00000 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 6 and mass 12.00000 Atom 36 has atomic number 6 and mass 12.00000 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 6 and mass 12.00000 Atom 39 has atomic number 6 and mass 12.00000 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 6 and mass 12.00000 Atom 42 has atomic number 6 and mass 12.00000 Atom 43 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 Atom 52 has atomic number 1 and mass 1.00783 Atom 53 has atomic number 6 and mass 12.00000 Atom 54 has atomic number 1 and mass 1.00783 Atom 55 has atomic number 6 and mass 12.00000 Atom 56 has atomic number 1 and mass 1.00783 Atom 57 has atomic number 1 and mass 1.00783 Atom 58 has atomic number 1 and mass 1.00783 Atom 59 has atomic number 6 and mass 12.00000 Atom 60 has atomic number 6 and mass 12.00000 Atom 61 has atomic number 6 and mass 12.00000 Atom 62 has atomic number 1 and mass 1.00783 Atom 63 has atomic number 1 and mass 1.00783 Atom 64 has atomic number 1 and mass 1.00783 Atom 65 has atomic number 6 and mass 12.00000 Atom 66 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 70 has atomic number 1 and mass 1.00783 Atom 71 has atomic number 1 and mass 1.00783 Atom 72 has atomic number 1 and mass 1.00783 Atom 73 has atomic number 6 and mass 12.00000 Atom 74 has atomic number 1 and mass 1.00783 Atom 75 has atomic number 1 and mass 1.00783 Atom 76 has atomic number 1 and mass 1.00783 Atom 77 has atomic number 6 and mass 12.00000 Atom 78 has atomic number 1 and mass 1.00783 Atom 79 has atomic number 1 and mass 1.00783 Atom 80 has atomic number 1 and mass 1.00783 Atom 81 has atomic number 6 and mass 12.00000 Atom 82 has atomic number 1 and mass 1.00783 Atom 83 has atomic number 1 and mass 1.00783 Atom 84 has atomic number 1 and mass 1.00783 Atom 85 has atomic number 1 and mass 1.00783 Atom 86 has atomic number 1 and mass 1.00783 Atom 87 has atomic number 1 and mass 1.00783 Molecular mass: 642.24209 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- ****************************** X 0.99779 0.06627 0.00489 Y -0.06626 0.99780 -0.00257 Z -0.00505 0.00224 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00457 0.00375 0.00268 Rotational constants (GHZ): 0.09532 0.07820 0.05580 1 imaginary frequencies ignored. Zero-point vibrational energy 1932774.3 (Joules/Mol) 461.94416 (Kcal/Mol) Warning -- explicit consideration of 74 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 18.83 22.35 31.15 41.14 70.16 (Kelvin) 74.58 93.16 101.29 111.01 116.83 133.25 138.60 152.73 156.61 166.63 173.09 182.29 188.27 209.93 221.74 233.70 255.97 263.11 268.77 306.85 337.65 342.94 353.88 363.38 372.41 388.73 396.66 402.96 416.58 434.91 448.51 455.26 465.32 474.25 477.02 489.15 506.83 511.55 525.76 528.09 539.09 547.17 551.85 554.64 563.96 571.24 575.55 595.07 610.10 619.23 624.87 646.30 675.07 680.18 694.90 705.49 708.12 745.34 753.20 756.07 795.61 815.69 820.57 824.42 830.28 842.40 848.06 870.31 879.24 910.00 940.76 947.72 972.67 1001.48 1004.42 1046.65 1061.87 1075.22 1111.43 1122.68 1126.38 1165.65 1171.21 1180.65 1193.16 1204.58 1211.92 1234.06 1246.59 1252.78 1266.62 1282.76 1286.17 1320.16 1362.68 1364.90 1367.35 1368.50 1370.40 1377.22 1379.16 1380.67 1396.80 1401.97 1416.73 1431.23 1443.48 1444.64 1445.86 1447.67 1455.87 1458.65 1467.20 1472.40 1488.69 1510.93 1512.17 1521.52 1525.39 1534.78 1547.59 1560.00 1562.12 1579.67 1599.85 1619.05 1623.66 1638.97 1646.19 1663.20 1671.24 1691.11 1696.41 1710.22 1722.16 1744.98 1767.53 1769.59 1775.55 1786.10 1786.44 1790.50 1793.58 1806.50 1821.93 1826.90 1846.95 1847.60 1851.42 1865.64 1882.42 1906.86 1920.81 1925.92 1933.99 1948.82 1952.88 1961.25 1969.72 1970.81 1985.32 1997.75 2002.88 2007.47 2008.10 2014.98 2016.00 2019.51 2027.74 2051.07 2053.17 2057.69 2086.22 2098.02 2101.73 2112.33 2122.27 2126.41 2140.53 2141.73 2142.26 2145.82 2148.45 2149.18 2150.96 2154.97 2158.76 2163.78 2167.32 2173.82 2179.89 2182.07 2184.60 2198.60 2206.37 2219.27 2260.24 2324.13 2329.96 2361.82 2394.10 2397.94 2400.50 2446.23 2479.37 4351.49 4362.65 4366.94 4368.73 4371.79 4374.21 4374.72 4377.30 4380.32 4381.30 4383.62 4390.54 4462.71 4465.38 4467.01 4467.17 4467.87 4471.41 4473.70 4476.01 4476.97 4478.05 4481.47 4486.73 4533.80 4542.11 4553.62 4562.54 4567.02 4573.93 4586.13 4592.30 4596.55 4600.65 4606.94 4615.62 4622.79 4628.79 4629.57 4640.62 4644.13 4655.85 4678.19 4699.07 Zero-point correction= 0.736155 (Hartree/Particle) Thermal correction to Energy= 0.776698 Thermal correction to Enthalpy= 0.777642 Thermal correction to Gibbs Free Energy= 0.664222 Sum of electronic and zero-point Energies= -3343.890229 Sum of electronic and thermal Energies= -3343.849686 Sum of electronic and thermal Enthalpies= -3343.848742 Sum of electronic and thermal Free Energies= -3343.962162 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 487.385 162.896 238.713 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 45.262 Rotational 0.889 2.981 37.889 Vibrational 485.608 156.935 155.562 Vibration 1 0.593 1.987 7.477 Vibration 2 0.593 1.986 7.136 Vibration 3 0.593 1.985 6.477 Vibration 4 0.593 1.984 5.925 Vibration 5 0.595 1.978 4.867 Vibration 6 0.596 1.977 4.746 Vibration 7 0.597 1.971 4.307 Vibration 8 0.598 1.968 4.142 Vibration 9 0.599 1.964 3.962 Vibration 10 0.600 1.962 3.862 Vibration 11 0.602 1.954 3.604 Vibration 12 0.603 1.952 3.527 Vibration 13 0.605 1.944 3.338 Vibration 14 0.606 1.942 3.289 Vibration 15 0.608 1.936 3.169 Vibration 16 0.609 1.932 3.095 Vibration 17 0.611 1.926 2.996 Vibration 18 0.612 1.922 2.933 Vibration 19 0.617 1.907 2.725 Vibration 20 0.620 1.898 2.621 Vibration 21 0.623 1.889 2.521 Vibration 22 0.628 1.870 2.350 Vibration 23 0.630 1.863 2.299 Vibration 24 0.632 1.858 2.259 Vibration 25 0.644 1.821 2.015 Vibration 26 0.654 1.788 1.843 Vibration 27 0.656 1.782 1.815 Vibration 28 0.660 1.769 1.759 Vibration 29 0.664 1.758 1.713 Vibration 30 0.668 1.748 1.670 Vibration 31 0.674 1.728 1.595 Vibration 32 0.677 1.718 1.560 Vibration 33 0.680 1.710 1.533 Vibration 34 0.686 1.693 1.477 Vibration 35 0.694 1.669 1.404 Vibration 36 0.700 1.651 1.353 Vibration 37 0.703 1.642 1.329 Vibration 38 0.708 1.629 1.293 Vibration 39 0.712 1.616 1.262 Vibration 40 0.714 1.612 1.253 Vibration 41 0.720 1.596 1.212 Vibration 42 0.729 1.571 1.156 Vibration 43 0.731 1.564 1.142 Vibration 44 0.739 1.543 1.099 Vibration 45 0.740 1.540 1.092 Vibration 46 0.746 1.524 1.061 Vibration 47 0.750 1.512 1.038 Vibration 48 0.753 1.505 1.025 Vibration 49 0.754 1.501 1.018 Vibration 50 0.759 1.487 0.993 Vibration 51 0.764 1.476 0.974 Vibration 52 0.766 1.470 0.963 Vibration 53 0.777 1.441 0.914 Vibration 54 0.786 1.418 0.878 Vibration 55 0.792 1.404 0.857 Vibration 56 0.795 1.395 0.845 Vibration 57 0.808 1.363 0.798 Vibration 58 0.826 1.318 0.740 Vibration 59 0.830 1.311 0.730 Vibration 60 0.839 1.288 0.702 Vibration 61 0.846 1.271 0.683 Vibration 62 0.848 1.267 0.678 Vibration 63 0.873 1.210 0.615 Vibration 64 0.878 1.198 0.602 Vibration 65 0.880 1.194 0.597 Vibration 66 0.908 1.133 0.538 Vibration 67 0.923 1.103 0.510 Vibration 68 0.926 1.095 0.504 Vibration 69 0.929 1.090 0.499 Vibration 70 0.934 1.081 0.491 Vibration 71 0.943 1.063 0.475 Vibration 72 0.947 1.054 0.468 Vibration 73 0.963 1.021 0.441 Vibration 74 0.970 1.008 0.431 Q Log10(Q) Ln(Q) Total Bot -305.520080 -703.485983 Total V=0 33.086934 76.185481 Vib (Bot) -321.955027 -741.328845 Vib (Bot) 1 0.158331D+02 1.199566 2.762103 Vib (Bot) 2 0.133368D+02 1.125052 2.590529 Vib (Bot) 3 0.956823D+01 0.980831 2.258448 Vib (Bot) 4 0.724147D+01 0.859826 1.979824 Vib (Bot) 5 0.423977D+01 0.627342 1.444508 Vib (Bot) 6 0.398745D+01 0.600696 1.383153 Vib (Bot) 7 0.318756D+01 0.503458 1.159256 Vib (Bot) 8 0.292937D+01 0.466774 1.074788 Vib (Bot) 9 0.267022D+01 0.426547 0.982162 Vib (Bot) 10 0.253567D+01 0.404092 0.930456 Vib (Bot) 11 0.221903D+01 0.346164 0.797072 Vib (Bot) 12 0.213187D+01 0.328760 0.756998 Vib (Bot) 13 0.193090D+01 0.285760 0.657986 Vib (Bot) 14 0.188206D+01 0.274633 0.632367 Vib (Bot) 15 0.176624D+01 0.247050 0.568853 Vib (Bot) 16 0.169856D+01 0.230080 0.529779 Vib (Bot) 17 0.161039D+01 0.206931 0.476476 Vib (Bot) 18 0.155758D+01 0.192451 0.443136 Vib (Bot) 19 0.139129D+01 0.143417 0.330230 Vib (Bot) 20 0.131410D+01 0.118630 0.273155 Vib (Bot) 21 0.124369D+01 0.094713 0.218084 Vib (Bot) 22 0.112979D+01 0.052996 0.122028 Vib (Bot) 23 0.109720D+01 0.040287 0.092765 Vib (Bot) 24 0.107264D+01 0.030456 0.070127 Vib (Bot) 25 0.930053D+00 -0.031492 -0.072514 Vib (Bot) 26 0.837529D+00 -0.077000 -0.177299 Vib (Bot) 27 0.823252D+00 -0.084467 -0.194493 Vib (Bot) 28 0.795012D+00 -0.099626 -0.229398 Vib (Bot) 29 0.771823D+00 -0.112482 -0.259000 Vib (Bot) 30 0.750831D+00 -0.124458 -0.286574 Vib (Bot) 31 0.715245D+00 -0.145545 -0.335130 Vib (Bot) 32 0.698943D+00 -0.155558 -0.358186 Vib (Bot) 33 0.686449D+00 -0.163392 -0.376224 Vib (Bot) 34 0.660644D+00 -0.180032 -0.414540 Vib (Bot) 35 0.628343D+00 -0.201803 -0.464669 Vib (Bot) 36 0.605988D+00 -0.217536 -0.500896 Vib (Bot) 37 0.595358D+00 -0.225222 -0.518592 Vib (Bot) 38 0.580053D+00 -0.236532 -0.544636 Vib (Bot) 39 0.566979D+00 -0.246433 -0.567433 Vib (Bot) 40 0.563018D+00 -0.249477 -0.574443 Vib (Bot) 41 0.546177D+00 -0.262666 -0.604811 Vib (Bot) 42 0.522982D+00 -0.281513 -0.648209 Vib (Bot) 43 0.517040D+00 -0.286476 -0.659635 Vib (Bot) 44 0.499761D+00 -0.301238 -0.693625 Vib (Bot) 45 0.497016D+00 -0.303630 -0.699133 Vib (Bot) 46 0.484341D+00 -0.314849 -0.724966 Vib (Bot) 47 0.475323D+00 -0.323011 -0.743761 Vib (Bot) 48 0.470221D+00 -0.327698 -0.754553 Vib (Bot) 49 0.467211D+00 -0.330487 -0.760974 Vib (Bot) 50 0.457371D+00 -0.339732 -0.782261 Vib (Bot) 51 0.449893D+00 -0.346890 -0.798745 Vib (Bot) 52 0.445552D+00 -0.351102 -0.808442 Vib (Bot) 53 0.426615D+00 -0.369964 -0.851874 Vib (Bot) 54 0.412804D+00 -0.384256 -0.884783 Vib (Bot) 55 0.404718D+00 -0.392847 -0.904564 Vib (Bot) 56 0.399840D+00 -0.398113 -0.916690 Vib (Bot) 57 0.382011D+00 -0.417925 -0.962307 Vib (Bot) 58 0.359740D+00 -0.444011 -1.022373 Vib (Bot) 59 0.355968D+00 -0.448590 -1.032916 Vib (Bot) 60 0.345392D+00 -0.461688 -1.063076 Vib (Bot) 61 0.338047D+00 -0.471023 -1.084571 Vib (Bot) 62 0.336251D+00 -0.473336 -1.089896 Vib (Bot) 63 0.312144D+00 -0.505645 -1.164290 Vib (Bot) 64 0.307345D+00 -0.512375 -1.179786 Vib (Bot) 65 0.305615D+00 -0.514826 -1.185430 Vib (Bot) 66 0.282983D+00 -0.548239 -1.262368 Vib (Bot) 67 0.272292D+00 -0.564965 -1.300880 Vib (Bot) 68 0.269770D+00 -0.569006 -1.310184 Vib (Bot) 69 0.267799D+00 -0.572191 -1.317518 Vib (Bot) 70 0.264834D+00 -0.577026 -1.328651 Vib (Bot) 71 0.258827D+00 -0.586991 -1.351596 Vib (Bot) 72 0.256080D+00 -0.591625 -1.362267 Vib (Bot) 73 0.245608D+00 -0.609757 -1.404018 Vib (Bot) 74 0.241551D+00 -0.616990 -1.420673 Vib (V=0) 16.651988 38.342619 Vib (V=0) 1 0.163410D+02 1.213279 2.793677 Vib (V=0) 2 0.138462D+02 1.141330 2.628010 Vib (V=0) 3 0.100813D+02 1.003516 2.310680 Vib (V=0) 4 0.775871D+01 0.889789 2.048816 Vib (V=0) 5 0.476915D+01 0.678441 1.562168 Vib (V=0) 6 0.451868D+01 0.655012 1.508220 Vib (V=0) 7 0.372654D+01 0.571305 1.315479 Vib (V=0) 8 0.347174D+01 0.540547 1.244655 Vib (V=0) 9 0.321663D+01 0.507401 1.168335 Vib (V=0) 10 0.308449D+01 0.489184 1.126387 Vib (V=0) 11 0.277467D+01 0.443211 1.020531 Vib (V=0) 12 0.268972D+01 0.429706 0.989436 Vib (V=0) 13 0.249459D+01 0.396999 0.914123 Vib (V=0) 14 0.244734D+01 0.388695 0.895003 Vib (V=0) 15 0.233565D+01 0.368407 0.848289 Vib (V=0) 16 0.227062D+01 0.356145 0.820053 Vib (V=0) 17 0.218622D+01 0.339695 0.782176 Vib (V=0) 18 0.213587D+01 0.329575 0.758874 Vib (V=0) 19 0.197841D+01 0.296315 0.682291 Vib (V=0) 20 0.190601D+01 0.280126 0.645013 Vib (V=0) 21 0.184044D+01 0.264921 0.610003 Vib (V=0) 22 0.173548D+01 0.239420 0.551285 Vib (V=0) 23 0.170576D+01 0.231918 0.534010 Vib (V=0) 24 0.168345D+01 0.226201 0.520848 Vib (V=0) 25 0.155594D+01 0.191991 0.442077 Vib (V=0) 26 0.147543D+01 0.168917 0.388946 Vib (V=0) 27 0.146319D+01 0.165302 0.380622 Vib (V=0) 28 0.143917D+01 0.158113 0.364068 Vib (V=0) 29 0.141963D+01 0.152174 0.350393 Vib (V=0) 30 0.140208D+01 0.146773 0.337957 Vib (V=0) 31 0.137268D+01 0.137570 0.316767 Vib (V=0) 32 0.135937D+01 0.133339 0.307023 Vib (V=0) 33 0.134924D+01 0.130090 0.299543 Vib (V=0) 34 0.132852D+01 0.123369 0.284068 Vib (V=0) 35 0.130300D+01 0.114946 0.264672 Vib (V=0) 36 0.128563D+01 0.109117 0.251252 Vib (V=0) 37 0.127746D+01 0.106349 0.244877 Vib (V=0) 38 0.126581D+01 0.102368 0.235710 Vib (V=0) 39 0.125595D+01 0.098974 0.227895 Vib (V=0) 40 0.125299D+01 0.097947 0.225530 Vib (V=0) 41 0.124048D+01 0.093590 0.215498 Vib (V=0) 42 0.122354D+01 0.087618 0.201748 Vib (V=0) 43 0.121926D+01 0.086095 0.198242 Vib (V=0) 44 0.120694D+01 0.081685 0.188086 Vib (V=0) 45 0.120500D+01 0.080987 0.186480 Vib (V=0) 46 0.119612D+01 0.077776 0.179085 Vib (V=0) 47 0.118988D+01 0.075503 0.173851 Vib (V=0) 48 0.118637D+01 0.074221 0.170901 Vib (V=0) 49 0.118431D+01 0.073467 0.169164 Vib (V=0) 50 0.117763D+01 0.071010 0.163507 Vib (V=0) 51 0.117261D+01 0.069154 0.159232 Vib (V=0) 52 0.116971D+01 0.068080 0.156759 Vib (V=0) 53 0.115727D+01 0.063434 0.146061 Vib (V=0) 54 0.114839D+01 0.060089 0.138359 Vib (V=0) 55 0.114327D+01 0.058149 0.133893 Vib (V=0) 56 0.114021D+01 0.056986 0.131215 Vib (V=0) 57 0.112923D+01 0.052783 0.121537 Vib (V=0) 58 0.111597D+01 0.047651 0.109720 Vib (V=0) 59 0.111377D+01 0.046795 0.107750 Vib (V=0) 60 0.110770D+01 0.044421 0.102283 Vib (V=0) 61 0.110355D+01 0.042793 0.098535 Vib (V=0) 62 0.110255D+01 0.042398 0.097625 Vib (V=0) 63 0.108944D+01 0.037201 0.085660 Vib (V=0) 64 0.108691D+01 0.036193 0.083337 Vib (V=0) 65 0.108600D+01 0.035831 0.082505 Vib (V=0) 66 0.107453D+01 0.031217 0.071879 Vib (V=0) 67 0.106934D+01 0.029114 0.067037 Vib (V=0) 68 0.106813D+01 0.028626 0.065913 Vib (V=0) 69 0.106720D+01 0.028246 0.065039 Vib (V=0) 70 0.106581D+01 0.027678 0.063732 Vib (V=0) 71 0.106302D+01 0.026541 0.061114 Vib (V=0) 72 0.106176D+01 0.026027 0.059930 Vib (V=0) 73 0.105707D+01 0.024102 0.055498 Vib (V=0) 74 0.105529D+01 0.023372 0.053816 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.639740D+09 8.806003 20.276572 Rotational 0.425543D+08 7.628943 17.566291 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 25 -0.000024387 0.000029058 -0.000112461 2 17 0.000058739 0.000057151 0.000018902 3 8 -0.000036952 -0.000010376 0.000010777 4 8 0.000001712 0.000015975 0.000026979 5 7 -0.000149099 0.000046797 -0.000014551 6 7 -0.000024058 -0.000002286 0.000009589 7 6 -0.000039389 -0.000076138 0.000031669 8 6 0.000006570 -0.000087093 0.000026471 9 6 -0.000015938 0.000060429 -0.000002525 10 1 0.000035956 0.000028290 0.000004159 11 6 0.000032784 -0.000109486 0.000040289 12 6 -0.000054048 -0.000017909 0.000010690 13 1 -0.000010212 -0.000045168 0.000029143 14 6 0.000010737 -0.000032267 0.000039758 15 6 0.000138070 -0.000019475 0.000047440 16 1 0.000016915 -0.000017789 0.000020809 17 6 -0.000000018 -0.000009118 0.000010396 18 1 0.000010369 0.000002031 -0.000034534 19 6 0.000002874 0.000026472 -0.000006720 20 1 0.000034097 -0.000002770 -0.000007708 21 1 -0.000006820 0.000000813 0.000042351 22 6 0.000009617 -0.000015943 -0.000002899 23 1 0.000013067 0.000002373 -0.000048130 24 1 0.000004530 0.000002248 -0.000004547 25 6 -0.000009479 0.000023557 -0.000025144 26 1 -0.000024492 -0.000015515 -0.000033828 27 1 -0.000009936 -0.000000372 0.000026555 28 6 -0.000002372 -0.000026038 -0.000012244 29 1 -0.000043001 0.000007483 -0.000012559 30 1 0.000005799 0.000002914 -0.000059701 31 6 -0.000010037 0.000016678 -0.000018140 32 1 -0.000015367 0.000003035 0.000027690 33 6 0.000001049 -0.000004435 -0.000001446 34 1 -0.000014094 -0.000006292 -0.000007421 35 6 -0.000016534 0.000012156 0.000003132 36 6 -0.000003016 0.000008670 0.000001942 37 1 -0.000005818 0.000004416 -0.000004605 38 6 -0.000007253 0.000012386 0.000006309 39 6 -0.000001414 0.000015292 0.000011940 40 1 -0.000007294 0.000006989 0.000004143 41 6 -0.000010020 0.000006900 0.000004407 42 6 0.000003229 0.000013496 0.000014142 43 8 -0.000118046 -0.000053629 0.000087481 44 1 -0.000006067 0.000009907 0.000003428 45 1 0.000000162 -0.000011791 0.000018973 46 6 -0.000074963 -0.000092379 -0.000053176 47 6 0.000267726 0.000232324 0.000035523 48 6 -0.000000443 -0.000000669 0.000021392 49 6 0.000008377 -0.000029344 0.000003750 50 6 0.000016455 -0.000017340 0.000012498 51 6 -0.000012713 -0.000016871 -0.000006392 52 1 0.000002413 -0.000019002 0.000006637 53 6 0.000001661 -0.000005110 0.000008498 54 1 0.000017976 -0.000004866 0.000013901 55 6 -0.000000478 -0.000025331 0.000002517 56 1 -0.000006341 -0.000024910 -0.000007324 57 1 0.000010472 -0.000006504 0.000006641 58 1 -0.000004218 -0.000011178 -0.000004448 59 6 -0.000014614 -0.000007092 0.000007049 60 6 0.000032998 -0.000023076 0.000002133 61 6 -0.000026567 0.000005838 -0.000001206 62 1 0.000022666 0.000015820 0.000014591 63 1 0.000007497 -0.000029426 -0.000002264 64 1 -0.000005690 0.000000727 0.000010080 65 6 -0.000010129 0.000009361 0.000017966 66 1 0.000001282 -0.000030179 -0.000017214 67 1 0.000010924 0.000007868 0.000029438 68 1 -0.000014789 0.000006135 -0.000027504 69 6 -0.000056206 -0.000020012 0.000118649 70 1 -0.000018854 0.000039048 0.000019897 71 1 0.000040799 0.000074682 -0.000015129 72 1 0.000026111 0.000226350 -0.000082332 73 6 0.000050378 -0.000032990 -0.000081620 74 1 -0.000172798 -0.000173237 -0.000043821 75 1 0.000109609 -0.000081996 -0.000161834 76 1 0.000044586 0.000162609 -0.000083372 77 6 -0.000007048 0.000016596 0.000022350 78 1 -0.000002150 0.000010760 0.000015213 79 1 -0.000004480 0.000009016 -0.000005142 80 1 0.000003315 0.000008259 0.000011928 81 6 -0.000042753 -0.000012619 -0.000028979 82 1 0.000036335 0.000292317 -0.000104828 83 1 0.000174118 -0.000073896 -0.000206871 84 1 0.000028281 0.000027993 0.000186608 85 1 -0.000162550 -0.000201997 0.000053928 86 1 0.000018254 -0.000000985 0.000032329 87 1 -0.000015567 -0.000056318 0.000109541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292317 RMS 0.000057614 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 --- -0.17342 0.00003 0.00005 0.00011 0.00043 Eigenvalues --- 0.00059 0.00062 0.00082 0.00094 0.00098 Eigenvalues --- 0.00114 0.00146 0.00155 0.00171 0.00194 Eigenvalues --- 0.00211 0.00253 0.00275 0.00280 0.00299 Eigenvalues --- 0.00318 0.00373 0.00427 0.00442 0.00465 Eigenvalues --- 0.00527 0.00531 0.00567 0.00592 0.00622 Eigenvalues --- 0.00658 0.00737 0.00810 0.00828 0.00919 Eigenvalues --- 0.00977 0.01138 0.01163 0.01212 0.01293 Eigenvalues --- 0.01324 0.01364 0.01390 0.01430 0.01546 Eigenvalues --- 0.01582 0.01649 0.01744 0.01841 0.01909 Eigenvalues --- 0.02031 0.02178 0.02211 0.02304 0.02468 Eigenvalues --- 0.02657 0.02783 0.02940 0.03054 0.03138 Eigenvalues --- 0.03309 0.03578 0.03709 0.03793 0.04214 Eigenvalues --- 0.04280 0.04525 0.04571 0.04754 0.04813 Eigenvalues --- 0.04909 0.04937 0.05037 0.05210 0.05322 Eigenvalues --- 0.05402 0.05420 0.05510 0.05522 0.05551 Eigenvalues --- 0.05592 0.05654 0.05667 0.05775 0.05819 Eigenvalues --- 0.05890 0.05929 0.05957 0.06000 0.06268 Eigenvalues --- 0.06290 0.06504 0.06635 0.06706 0.06786 Eigenvalues --- 0.06807 0.07085 0.07117 0.07256 0.07314 Eigenvalues --- 0.07440 0.07513 0.07692 0.08094 0.08267 Eigenvalues --- 0.08450 0.08724 0.09088 0.09581 0.09679 Eigenvalues --- 0.09831 0.10145 0.10250 0.10574 0.10676 Eigenvalues --- 0.10772 0.10792 0.10850 0.11009 0.11033 Eigenvalues --- 0.11078 0.11166 0.11222 0.11476 0.11866 Eigenvalues --- 0.12169 0.12322 0.12438 0.12579 0.12668 Eigenvalues --- 0.12776 0.12815 0.13120 0.14295 0.15143 Eigenvalues --- 0.15368 0.16051 0.16315 0.16933 0.17007 Eigenvalues --- 0.17193 0.18068 0.18174 0.18289 0.18378 Eigenvalues --- 0.18403 0.18507 0.19435 0.19646 0.19766 Eigenvalues --- 0.20069 0.20291 0.20704 0.21524 0.21695 Eigenvalues --- 0.22305 0.23075 0.23286 0.23434 0.23754 Eigenvalues --- 0.24528 0.24842 0.25089 0.25458 0.26817 Eigenvalues --- 0.26959 0.28756 0.30213 0.30570 0.30981 Eigenvalues --- 0.31554 0.32318 0.33785 0.36721 0.38009 Eigenvalues --- 0.39791 0.41444 0.41684 0.42411 0.42562 Eigenvalues --- 0.43398 0.45391 0.46708 0.47795 0.48627 Eigenvalues --- 0.49536 0.49798 0.52960 0.54265 0.59165 Eigenvalues --- 0.61011 0.61749 0.62496 0.63577 0.64657 Eigenvalues --- 0.66335 0.67529 0.68006 0.68126 0.68420 Eigenvalues --- 0.69249 0.71197 0.71343 0.71665 0.72037 Eigenvalues --- 0.72713 0.75018 0.75913 0.76212 0.76795 Eigenvalues --- 0.79361 0.80021 0.80938 0.81138 0.81466 Eigenvalues --- 0.81564 0.81602 0.82081 0.82485 0.83186 Eigenvalues --- 0.83542 0.84311 0.84990 0.85881 0.86072 Eigenvalues --- 0.87328 0.87495 0.87656 0.87790 0.88232 Eigenvalues --- 0.88910 0.89173 0.93547 0.93918 0.94738 Eigenvalues --- 0.96151 0.99387 0.99704 0.99909 1.04175 Eigenvalues --- 1.06459 1.07371 1.09584 1.09789 1.10539 Eigenvalues --- 1.12979 1.18768 1.22811 1.23162 1.29291 Eigenvalues --- 1.29890 1.30488 1.30822 1.41512 1.46936 Eigenvalue 1 is -1.73D-01 should be greater than 0.000000 Eigenvector: Z47 Z43 Y47 X47 Y43 1 0.49285 -0.45827 0.45427 -0.29394 -0.29196 X43 Z46 Z4 Y4 X4 1 0.22100 0.19333 -0.12603 -0.10484 0.09909 Quadratic step=4.686D+00 exceeds max=3.000D-01 adjusted using Lamda=-6.730D-04. Angle between NR and scaled steps= 27.95 degrees. Angle between quadratic step and forces= 73.61 degrees. Linear search not attempted -- first point. TrRot= -0.000242 0.001367 0.002271 0.609325 0.000391 -0.609440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.65735 -0.00002 0.00000 -0.00624 -0.00650 -0.66385 Y1 1.19674 0.00003 0.00000 0.00061 0.00195 1.19869 Z1 -0.49177 -0.00011 0.00000 0.01087 0.01309 -0.47868 X2 -1.13349 0.00006 0.00000 0.03591 0.03798 -1.09551 Y2 1.63794 0.00006 0.00000 0.06031 0.06328 1.70122 Z2 6.59935 0.00002 0.00000 0.00968 0.01192 6.61127 X3 -3.74538 -0.00004 0.00000 -0.00537 -0.00561 -3.75099 Y3 -0.28534 -0.00001 0.00000 0.00464 0.00646 -0.27888 Z3 0.08461 0.00001 0.00000 0.02335 0.02689 0.11150 X4 0.83198 0.00000 0.00000 -0.00655 -0.00706 0.82492 Y4 -2.04723 0.00002 0.00000 0.00055 0.00180 -2.04544 Z4 -0.11138 0.00003 0.00000 0.01252 0.01498 -0.09640 X5 -2.14540 -0.00015 0.00000 -0.00264 -0.00230 -2.14770 Y5 4.54319 0.00005 0.00000 0.00307 0.00472 4.54792 Z5 0.16898 -0.00001 0.00000 0.01254 0.01448 0.18347 X6 2.35551 -0.00002 0.00000 -0.00139 -0.00108 2.35443 Y6 2.82275 0.00000 0.00000 0.00140 0.00266 2.82541 Z6 0.73512 0.00001 0.00000 -0.00189 -0.00100 0.73412 X7 -5.97286 -0.00004 0.00000 -0.00445 -0.00479 -5.97765 Y7 0.65326 -0.00008 0.00000 0.00441 0.00635 0.65961 Z7 -0.56772 0.00003 0.00000 0.01869 0.02273 -0.54499 X8 -8.05138 0.00001 0.00000 0.00116 0.00051 -8.05087 Y8 -1.03153 -0.00009 0.00000 0.00276 0.00485 -1.02669 Z8 -0.91658 0.00003 0.00000 -0.00115 0.00394 -0.91264 X9 -10.32516 -0.00002 0.00000 -0.00124 -0.00203 -10.32719 Y9 -0.00569 0.00006 0.00000 0.00393 0.00611 0.00042 Z9 -1.71429 0.00000 0.00000 0.00726 0.01284 -1.70145 X10 -11.91510 0.00004 0.00000 0.00233 0.00129 -11.91381 Y10 -1.24948 0.00003 0.00000 0.00279 0.00508 -1.24441 Z10 -2.03949 0.00000 0.00000 -0.00499 0.00137 -2.03812 X11 -10.70269 0.00003 0.00000 -0.00690 -0.00751 -10.71020 Y11 2.58495 -0.00011 0.00000 0.00585 0.00799 2.59294 Z11 -2.10029 0.00004 0.00000 0.02924 0.03436 -2.06593 X12 -8.75292 -0.00005 0.00000 -0.00917 -0.00943 -8.76235 Y12 4.21987 -0.00002 0.00000 0.00593 0.00795 4.22782 Z12 -1.62025 0.00001 0.00000 0.03864 0.04278 -1.57748 X13 -9.00225 -0.00001 0.00000 -0.01215 -0.01223 -9.01449 Y13 6.24548 -0.00005 0.00000 0.00651 0.00852 6.25400 Z13 -1.81393 0.00003 0.00000 0.04995 0.05372 -1.76022 X14 -6.38181 0.00001 0.00000 -0.00747 -0.00761 -6.38942 Y14 3.28112 -0.00003 0.00000 0.00502 0.00694 3.28806 Z14 -0.87372 0.00004 0.00000 0.03167 0.03525 -0.83847 X15 -4.47596 0.00014 0.00000 -0.00479 -0.00449 -4.48045 Y15 5.09029 -0.00002 0.00000 0.00337 0.00522 5.09551 Z15 -0.19434 0.00005 0.00000 0.02850 0.03107 -0.16327 X16 -5.11532 0.00002 0.00000 -0.00323 -0.00263 -5.11795 Y16 7.02640 -0.00002 0.00000 0.00267 0.00466 7.03105 Z16 0.08099 0.00002 0.00000 0.03645 0.03879 0.11979 X17 -0.35900 0.00000 0.00000 0.00258 0.00347 -0.35553 Y17 6.38830 -0.00001 0.00000 0.00299 0.00467 6.39297 Z17 1.23177 0.00001 0.00000 0.00413 0.00508 1.23685 X18 -0.40690 0.00001 0.00000 0.01034 0.01186 -0.39504 Y18 6.08896 0.00000 0.00000 0.00401 0.00616 6.09511 Z18 3.28327 -0.00003 0.00000 0.00430 0.00533 3.28860 X19 -0.85610 0.00000 0.00000 0.00155 0.00258 -0.85352 Y19 9.16329 0.00003 0.00000 0.00272 0.00433 9.16762 Z19 0.64490 -0.00001 0.00000 0.00356 0.00406 0.64896 X20 -2.67758 0.00003 0.00000 0.00543 0.00677 -2.67081 Y20 9.76112 0.00000 0.00000 0.00458 0.00657 9.76769 Z20 1.40920 -0.00001 0.00000 0.01107 0.01202 1.42122 X21 -0.91986 -0.00001 0.00000 -0.00753 -0.00714 -0.92699 Y21 9.42924 0.00000 0.00000 0.00098 0.00214 9.43138 Z21 -1.40900 0.00004 0.00000 0.00373 0.00419 -1.40481 X22 1.23573 0.00001 0.00000 0.00740 0.00898 1.24471 Y22 10.79386 -0.00002 0.00000 0.00264 0.00427 10.79813 Z22 1.80465 0.00000 0.00000 -0.00723 -0.00778 1.79687 X23 1.12202 0.00001 0.00000 0.01663 0.01886 1.14088 Y23 10.66924 0.00000 0.00000 0.00427 0.00637 10.67561 Z23 3.86938 -0.00005 0.00000 -0.00673 -0.00722 3.86216 X24 0.91994 0.00000 0.00000 0.00613 0.00778 0.92772 Y24 12.77191 0.00000 0.00000 0.00243 0.00398 12.77589 Z24 1.30537 0.00000 0.00000 -0.00732 -0.00820 1.29717 X25 3.85879 -0.00001 0.00000 0.00293 0.00413 3.86293 Y25 9.95356 0.00002 0.00000 0.00061 0.00174 9.95530 Z25 0.93915 -0.00003 0.00000 -0.01825 -0.01945 0.91971 X26 5.31367 -0.00002 0.00000 0.00755 0.00917 5.32285 Y26 11.09488 -0.00002 0.00000 0.00083 0.00200 11.09688 Z26 1.85686 -0.00003 0.00000 -0.02608 -0.02799 1.82887 X27 4.04479 -0.00001 0.00000 -0.00620 -0.00562 4.03917 Y27 10.26813 0.00000 0.00000 -0.00158 -0.00093 10.26721 Z27 -1.09999 0.00003 0.00000 -0.01931 -0.02063 -1.12061 X28 4.33298 0.00000 0.00000 0.00404 0.00510 4.33808 Y28 7.15614 -0.00003 0.00000 0.00104 0.00224 7.15838 Z28 1.51168 -0.00001 0.00000 -0.01730 -0.01802 1.49366 X29 6.18198 -0.00004 0.00000 0.00027 0.00103 6.18301 Y29 6.61144 0.00001 0.00000 -0.00103 -0.00021 6.61123 Z29 0.76976 -0.00001 0.00000 -0.02487 -0.02606 0.74370 X30 4.35557 0.00001 0.00000 0.01292 0.01460 4.37017 Y30 6.84483 0.00000 0.00000 0.00357 0.00522 6.85005 Z30 3.56033 -0.00006 0.00000 -0.01713 -0.01780 3.54253 X31 2.25234 -0.00001 0.00000 -0.00182 -0.00132 2.25101 Y31 5.56941 0.00002 0.00000 0.00064 0.00181 5.57122 Z31 0.31708 -0.00002 0.00000 -0.00593 -0.00563 0.31145 X32 2.31819 -0.00002 0.00000 -0.01050 -0.01063 2.30756 Y32 5.82928 0.00000 0.00000 -0.00255 -0.00184 5.82744 Z32 -1.74139 0.00003 0.00000 -0.00653 -0.00630 -1.74769 X33 4.35774 0.00000 0.00000 -0.00153 -0.00108 4.35666 Y33 1.71999 0.00000 0.00000 0.00193 0.00314 1.72314 Z33 1.56570 0.00000 0.00000 -0.00150 -0.00101 1.56469 X34 5.97133 -0.00001 0.00000 -0.00004 0.00072 5.97205 Y34 2.88946 -0.00001 0.00000 0.00180 0.00294 2.89240 Z34 2.06891 -0.00001 0.00000 -0.00619 -0.00648 2.06242 X35 4.68096 -0.00002 0.00000 -0.00262 -0.00235 4.67861 Y35 -0.93545 0.00001 0.00000 0.00233 0.00359 -0.93186 Z35 1.94970 0.00000 0.00000 0.00369 0.00467 1.95437 X36 6.93333 0.00000 0.00000 -0.00089 -0.00032 6.93301 Y36 -1.68725 0.00001 0.00000 0.00390 0.00517 -1.68208 Z36 3.13616 0.00000 0.00000 0.00113 0.00155 3.13771 X37 8.30843 -0.00001 0.00000 -0.00016 0.00074 8.30917 Y37 -0.26090 0.00000 0.00000 0.00460 0.00582 -0.25507 Z37 3.66016 0.00000 0.00000 -0.00274 -0.00307 3.65709 X38 7.37418 -0.00001 0.00000 0.00004 0.00047 7.37465 Y38 -4.19608 0.00001 0.00000 0.00445 0.00577 -4.19031 Z38 3.60318 0.00001 0.00000 0.00318 0.00403 3.60721 X39 5.51821 0.00000 0.00000 -0.00004 -0.00002 5.51819 Y39 -5.95960 0.00002 0.00000 0.00348 0.00487 -5.95473 Z39 2.95059 0.00001 0.00000 0.00650 0.00834 2.95893 X40 5.88834 -0.00001 0.00000 0.00157 0.00151 5.88985 Y40 -7.91827 0.00001 0.00000 0.00392 0.00537 -7.91290 Z40 3.40251 0.00000 0.00000 0.00688 0.00903 3.41154 X41 3.24496 -0.00001 0.00000 -0.00186 -0.00214 3.24282 Y41 -5.33005 0.00001 0.00000 0.00164 0.00303 -5.32702 Z41 1.80112 0.00000 0.00000 0.00885 0.01128 1.81239 X42 2.83919 0.00000 0.00000 -0.00386 -0.00404 2.83515 Y42 -2.73350 0.00001 0.00000 0.00135 0.00266 -2.73084 Z42 1.18531 0.00001 0.00000 0.00912 0.01109 1.19640 X43 -0.36503 -0.00012 0.00000 -0.01488 -0.01606 -0.38109 Y43 1.48388 -0.00005 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-0.01198 1.19096 Z49 -4.30664 0.00000 0.00000 -0.00359 -0.00348 -4.31012 X50 7.01708 0.00002 0.00000 -0.00592 -0.00760 7.00949 Y50 -3.13912 -0.00002 0.00000 -0.00866 -0.00886 -3.14797 Z50 -3.35953 0.00001 0.00000 0.00505 0.00578 -3.35375 X51 8.34646 -0.00001 0.00000 -0.00882 -0.01001 8.33645 Y51 1.94227 -0.00002 0.00000 -0.00911 -0.00953 1.93274 Z51 -3.65291 -0.00001 0.00000 -0.01202 -0.01285 -3.66576 X52 4.55627 0.00000 0.00000 -0.01281 -0.01432 4.54195 Y52 2.61532 -0.00002 0.00000 -0.01404 -0.01429 2.60103 Z52 -4.87787 0.00001 0.00000 -0.00341 -0.00317 -4.88104 X53 9.44491 0.00000 0.00000 -0.00464 -0.00604 9.43887 Y53 -2.39445 -0.00001 0.00000 -0.00615 -0.00649 -2.40094 Z53 -2.73750 0.00001 0.00000 -0.00300 -0.00322 -2.74072 X54 6.47673 0.00002 0.00000 -0.00441 -0.00627 6.47046 Y54 -5.10991 0.00000 0.00000 -0.00856 -0.00866 -5.11857 Z54 -3.21211 0.00001 0.00000 0.01166 0.01300 -3.19911 X55 10.10886 0.00000 0.00000 -0.00612 -0.00727 10.10158 Y55 0.14727 -0.00003 0.00000 -0.00626 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File lengths (MBytes): RWF= 8795 Int= 0 D2E= 0 Chk= 86 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 22 15:27:30 2013.