Entering Gaussian System, Link 0=g16 Input=gaussian-8-7-8-3.gjf Output=gaussian-8-7-8-3.log Initial command: /apps/gaussian/g16-c01-avx/g16/l1.exe "/rds/general/user/rzepa/ephemeral/4697276.pbs/Gau-2620134.inp" -scrdir="/rds/general/user/rzepa/ephemeral/4697276.pbs/" Entering Link 1 = /apps/gaussian/g16-c01-avx/g16/l1.exe PID= 2620135. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 11-Oct-2021 ****************************************** %NProcShared=32 Will use up to 32 processors via shared memory. %Mem=57139MB %chk=checkpoint.chk ---------------------------------------------------------------------- # freq b3lyp empiricaldispersion=gd3bj scrf=(cpcm,solvent=tetrahydrofu ran) def2svpp integral=(acc2e=14,grid=superfinegrid,noxctest) ---------------------------------------------------------------------- 1/10=4,30=1,38=1/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=43,7=202,11=2,25=1,27=14,30=1,47=8,70=2101,71=2,72=20,74=-5,75=-7,124=41,140=1/1,2,3; 4//1; 5/5=2,38=5,53=20,87=14,98=1/2; 8/6=4,10=90,11=11,87=14/1; 11/6=1,8=1,9=11,15=111,16=1,87=14/1,2,10; 10/6=1,87=14/2; 6/7=2,8=2,9=2,10=2,28=1,87=14/1; 7/8=1,10=1,25=1,87=14/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.77877 0.62819 -1.09263 H -0.25121 -0.04448 -0.02202 O 0.18034 1.3305 -1.59077 Li 1.93214 1.45098 -1.02664 O 1.73994 0.44834 0.56303 C 0.94624 -0.54392 0.47177 O 2.7602 3.16024 -0.56159 O 3.18466 0.4894 -2.18903 C 4.17558 3.26411 -0.73891 H 4.44375 4.32767 -0.89025 H 4.43899 2.68939 -1.6379 C 2.50602 3.54976 0.79315 H 2.51353 4.65509 0.85522 H 1.50939 3.17575 1.06483 C 2.69342 0.01669 -3.44598 H 1.82649 0.63696 -3.71576 H 3.48203 0.12374 -4.21738 C 3.9628 -0.55766 -1.58924 H 3.82059 -0.47519 -0.50218 H 5.02974 -0.39834 -1.83054 C -1.19121 -0.5621 -1.85681 C -1.44712 -1.58003 -2.46953 C -2.70933 2.16498 -1.53341 H -3.12344 1.43803 -2.25591 H -2.00134 2.80912 -2.08214 C -1.93974 1.40781 -0.42242 C -3.84304 3.00673 -0.92186 H -4.37624 3.53933 -1.72979 C -4.82228 2.08238 -0.17667 H -5.26915 1.35699 -0.88165 H -5.65182 2.67418 0.25303 C -2.93625 0.49916 0.32153 H -2.4136 -0.05612 1.11755 H -3.35268 -0.25014 -0.37449 C -4.07062 1.33546 0.93926 H -4.76756 0.66399 1.47188 C -3.47347 2.35207 1.92901 H -4.28057 2.94472 2.3985 H -2.94385 1.82083 2.74195 C -1.3654 2.4468 0.5617 H -0.66227 3.10095 0.02207 H -0.78702 1.93303 1.34822 C -3.24997 4.02646 0.06714 H -2.55874 4.70816 -0.4622 H -4.05603 4.64831 0.49929 C -2.49776 3.28057 1.18398 H -2.06593 4.01056 1.89187 C 1.82915 -2.08401 2.19216 H 2.21089 -2.72237 1.37268 H 2.61257 -1.34053 2.41987 C 1.5222 -2.93961 3.43334 H 2.44324 -3.45883 3.75383 C 0.55135 -1.3414 1.71744 C -0.52073 -2.39794 1.38577 H -0.1586 -3.04689 0.56693 H -1.43683 -1.90634 1.01803 C 0.43619 -3.97471 3.08955 H 0.21809 -4.60297 3.97306 H 0.79525 -4.64908 2.29 C -0.83891 -3.246 2.62895 H -1.61914 -3.98616 2.37696 C -1.34257 -2.32774 3.75836 H -2.26577 -1.80862 3.43949 H -1.59843 -2.92941 4.6502 C 1.01992 -2.02737 4.56693 H 1.8013 -1.29248 4.83538 H 0.81089 -2.6277 5.47181 C 0.05895 -0.44502 2.8675 H 0.82835 0.31191 3.09636 H -0.84647 0.10066 2.55224 C -0.25474 -1.29561 4.11032 H -0.61612 -0.63843 4.92137 C 2.349 -1.44828 -3.18531 C 3.43823 -1.88748 -2.18182 C 4.77926 2.71487 0.56471 C 3.65102 2.92773 1.61088 H 5.71288 3.2364 0.82907 H 5.01082 1.64318 0.45668 H 3.95915 3.58536 2.43918 H 3.32532 1.9641 2.02847 H 2.34463 -2.05312 -4.10636 H 1.34829 -1.50712 -2.72877 H 4.25124 -2.43326 -2.68739 H 3.02805 -2.54789 -1.40132 H 1.07364 -1.22496 -0.41059 C -1.73955 -2.83101 -3.18874 C -3.2534 -3.12435 -3.1107 H -3.83598 -2.31075 -3.57663 H -3.48535 -4.06617 -3.63987 H -3.57963 -3.22493 -2.06091 C -0.95104 -3.98186 -2.52349 H 0.13453 -3.78564 -2.55798 H -1.24507 -4.09904 -1.46625 H -1.15151 -4.93239 -3.05 C -1.3082 -2.68932 -4.66465 H -1.51792 -3.62567 -5.21243 H -1.85652 -1.86774 -5.15726 H -0.22786 -2.47655 -4.73893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C36H57LiO4 Framework group C1[X(C36H57LiO4)] Deg. of freedom 288 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.778769 0.628190 -1.092627 2 1 0 -0.251205 -0.044477 -0.022019 3 8 0 0.180337 1.330503 -1.590771 4 3 0 1.932143 1.450982 -1.026644 5 8 0 1.739938 0.448338 0.563031 6 6 0 0.946243 -0.543919 0.471774 7 8 0 2.760198 3.160237 -0.561592 8 8 0 3.184660 0.489404 -2.189031 9 6 0 4.175584 3.264113 -0.738906 10 1 0 4.443751 4.327671 -0.890245 11 1 0 4.438988 2.689385 -1.637897 12 6 0 2.506021 3.549755 0.793145 13 1 0 2.513525 4.655088 0.855218 14 1 0 1.509386 3.175754 1.064833 15 6 0 2.693422 0.016690 -3.445983 16 1 0 1.826490 0.636955 -3.715758 17 1 0 3.482031 0.123743 -4.217375 18 6 0 3.962803 -0.557662 -1.589240 19 1 0 3.820592 -0.475190 -0.502178 20 1 0 5.029738 -0.398338 -1.830536 21 6 0 -1.191209 -0.562095 -1.856809 22 6 0 -1.447122 -1.580032 -2.469529 23 6 0 -2.709327 2.164978 -1.533411 24 1 0 -3.123440 1.438032 -2.255907 25 1 0 -2.001341 2.809124 -2.082137 26 6 0 -1.939739 1.407808 -0.422415 27 6 0 -3.843036 3.006728 -0.921863 28 1 0 -4.376245 3.539329 -1.729786 29 6 0 -4.822276 2.082379 -0.176671 30 1 0 -5.269150 1.356985 -0.881652 31 1 0 -5.651819 2.674183 0.253031 32 6 0 -2.936246 0.499160 0.321527 33 1 0 -2.413597 -0.056123 1.117552 34 1 0 -3.352683 -0.250138 -0.374494 35 6 0 -4.070624 1.335460 0.939257 36 1 0 -4.767563 0.663990 1.471875 37 6 0 -3.473471 2.352070 1.929009 38 1 0 -4.280568 2.944718 2.398495 39 1 0 -2.943846 1.820831 2.741951 40 6 0 -1.365396 2.446801 0.561701 41 1 0 -0.662267 3.100948 0.022072 42 1 0 -0.787021 1.933032 1.348221 43 6 0 -3.249970 4.026464 0.067140 44 1 0 -2.558740 4.708163 -0.462195 45 1 0 -4.056030 4.648311 0.499293 46 6 0 -2.497755 3.280565 1.183979 47 1 0 -2.065928 4.010564 1.891868 48 6 0 1.829145 -2.084013 2.192163 49 1 0 2.210891 -2.722370 1.372683 50 1 0 2.612572 -1.340529 2.419867 51 6 0 1.522201 -2.939608 3.433340 52 1 0 2.443240 -3.458827 3.753827 53 6 0 0.551351 -1.341399 1.717439 54 6 0 -0.520726 -2.397941 1.385769 55 1 0 -0.158595 -3.046885 0.566925 56 1 0 -1.436831 -1.906338 1.018027 57 6 0 0.436187 -3.974710 3.089549 58 1 0 0.218090 -4.602969 3.973062 59 1 0 0.795247 -4.649080 2.289999 60 6 0 -0.838907 -3.246001 2.628949 61 1 0 -1.619144 -3.986164 2.376961 62 6 0 -1.342570 -2.327742 3.758355 63 1 0 -2.265770 -1.808618 3.439494 64 1 0 -1.598433 -2.929412 4.650204 65 6 0 1.019917 -2.027373 4.566935 66 1 0 1.801297 -1.292482 4.835378 67 1 0 0.810892 -2.627701 5.471814 68 6 0 0.058945 -0.445015 2.867501 69 1 0 0.828351 0.311910 3.096364 70 1 0 -0.846473 0.100656 2.552240 71 6 0 -0.254743 -1.295608 4.110321 72 1 0 -0.616121 -0.638432 4.921366 73 6 0 2.348996 -1.448279 -3.185305 74 6 0 3.438230 -1.887479 -2.181824 75 6 0 4.779263 2.714870 0.564706 76 6 0 3.651017 2.927731 1.610878 77 1 0 5.712882 3.236405 0.829069 78 1 0 5.010819 1.643178 0.456679 79 1 0 3.959153 3.585356 2.439178 80 1 0 3.325315 1.964099 2.028467 81 1 0 2.344626 -2.053116 -4.106357 82 1 0 1.348287 -1.507121 -2.728766 83 1 0 4.251239 -2.433256 -2.687392 84 1 0 3.028054 -2.547888 -1.401321 85 1 0 1.073638 -1.224959 -0.410589 86 6 0 -1.739546 -2.831008 -3.188736 87 6 0 -3.253401 -3.124355 -3.110700 88 1 0 -3.835980 -2.310749 -3.576631 89 1 0 -3.485345 -4.066169 -3.639865 90 1 0 -3.579627 -3.224933 -2.060914 91 6 0 -0.951037 -3.981859 -2.523491 92 1 0 0.134525 -3.785642 -2.557983 93 1 0 -1.245071 -4.099040 -1.466245 94 1 0 -1.151507 -4.932385 -3.050004 95 6 0 -1.308199 -2.689317 -4.664648 96 1 0 -1.517924 -3.625669 -5.212427 97 1 0 -1.856524 -1.867739 -5.157261 98 1 0 -0.227860 -2.476550 -4.738930 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0824939 0.0759747 0.0735665 Standard basis: def2SVPP (5D, 7F) There are 723 symmetry adapted cartesian basis functions of A symmetry. There are 683 symmetry adapted basis functions of A symmetry. 683 basis functions, 1244 primitive gaussians, 723 cartesian basis functions 154 alpha electrons 154 beta electrons nuclear repulsion energy 5437.4856408910 Hartrees. NAtoms= 98 NActive= 98 NUniq= 98 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 = 5437.2526691296 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ 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= 98. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (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 : TetraHydroFuran, Eps= 7.425700 Eps(inf)= 1.974025 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 258823 LenC2= 57019 LenP2D= 143410. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 683 RedAO= T EigKep= 1.99D-04 NBF= 683 NBsUse= 683 1.00D-06 EigRej= -1.00D+00 NBFU= 683 ExpMin= 2.10D-02 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 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= 83984043. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 5280. Iteration 1 A*A^-1 deviation from orthogonality is 4.09D-15 for 5269 3286. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 5280. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 5264 3155. Error on total polarization charges = 0.01580 SCF Done: E(RB3LYP) = -1713.49791011 A.U. after 13 cycles NFock= 13 Conv=0.78D-08 -V/T= 2.0109 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 683 NBasis= 683 NAE= 154 NBE= 154 NFC= 0 NFV= 0 NROrb= 683 NOA= 154 NOB= 154 NVA= 529 NVB= 529 **** Warning!!: The largest alpha MO coefficient is 0.12727595D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 258823 LenC2= 57019 LenP2D= 143410. LDataN: DoStor=T MaxTD1= 5 Len= 102 Number of processors reduced to 9 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 99 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) 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=111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) 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 297 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 294 vectors produced by pass 0 Test12= 8.15D-14 1.00D-09 XBig12= 3.01D+02 6.39D+00. AX will form 96 AO Fock derivatives at one time. 294 vectors produced by pass 1 Test12= 8.15D-14 1.00D-09 XBig12= 4.39D+01 1.55D+00. 294 vectors produced by pass 2 Test12= 8.15D-14 1.00D-09 XBig12= 5.21D-01 7.14D-02. 294 vectors produced by pass 3 Test12= 8.15D-14 1.00D-09 XBig12= 1.40D-03 2.46D-03. 294 vectors produced by pass 4 Test12= 8.15D-14 1.00D-09 XBig12= 1.84D-06 7.41D-05. 161 vectors produced by pass 5 Test12= 8.15D-14 1.00D-09 XBig12= 1.41D-09 2.06D-06. 3 vectors produced by pass 6 Test12= 8.15D-14 1.00D-09 XBig12= 1.03D-12 8.41D-08. 1 vectors produced by pass 7 Test12= 8.15D-14 1.00D-09 XBig12= 7.56D-16 2.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 1635 with 297 vectors. Isotropic polarizability for W= 0.000000 513.16 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15117 -19.15060 -19.08346 -19.07404 -10.25873 Alpha occ. eigenvalues -- -10.23737 -10.22800 -10.22771 -10.22762 -10.22614 Alpha occ. eigenvalues -- -10.21934 -10.18395 -10.18392 -10.18347 -10.18191 Alpha occ. eigenvalues -- -10.18006 -10.17871 -10.17823 -10.17795 -10.17788 Alpha occ. eigenvalues -- -10.17747 -10.17659 -10.17632 -10.17614 -10.17551 Alpha occ. eigenvalues -- -10.17549 -10.17526 -10.17206 -10.17078 -10.16902 Alpha occ. eigenvalues -- -10.16887 -10.16876 -10.16750 -10.16739 -10.16727 Alpha occ. eigenvalues -- -10.16681 -10.16652 -10.16588 -10.16568 -10.16177 Alpha occ. eigenvalues -- -1.87845 -1.04143 -1.03894 -0.97962 -0.96598 Alpha occ. eigenvalues -- -0.86172 -0.85931 -0.82452 -0.77405 -0.77069 Alpha occ. eigenvalues -- -0.77036 -0.76593 -0.75751 -0.75728 -0.75541 Alpha occ. eigenvalues -- -0.75488 -0.73485 -0.73255 -0.72930 -0.68041 Alpha occ. eigenvalues -- -0.68024 -0.65832 -0.65609 -0.65379 -0.65318 Alpha occ. eigenvalues -- -0.64557 -0.61976 -0.59517 -0.59312 -0.59024 Alpha occ. eigenvalues -- -0.58702 -0.58660 -0.57835 -0.57542 -0.57271 Alpha occ. eigenvalues -- -0.57219 -0.55447 -0.53840 -0.51799 -0.51234 Alpha occ. eigenvalues -- -0.51110 -0.50592 -0.49323 -0.49092 -0.47937 Alpha occ. eigenvalues -- -0.46635 -0.46117 -0.45872 -0.45730 -0.45060 Alpha occ. eigenvalues -- -0.44827 -0.44787 -0.44713 -0.44439 -0.44279 Alpha occ. eigenvalues -- -0.44241 -0.44223 -0.44056 -0.42729 -0.42654 Alpha occ. eigenvalues -- -0.42162 -0.42018 -0.40913 -0.40816 -0.40488 Alpha occ. eigenvalues -- -0.40407 -0.40186 -0.40157 -0.39772 -0.39595 Alpha occ. eigenvalues -- -0.39438 -0.39321 -0.39207 -0.39108 -0.38984 Alpha occ. eigenvalues -- -0.38607 -0.38543 -0.38170 -0.36880 -0.36356 Alpha occ. eigenvalues -- -0.36178 -0.36028 -0.35523 -0.35376 -0.34533 Alpha occ. eigenvalues -- -0.34321 -0.33989 -0.33849 -0.33685 -0.33073 Alpha occ. eigenvalues -- -0.32893 -0.32769 -0.32671 -0.32521 -0.32402 Alpha occ. eigenvalues -- -0.32304 -0.32216 -0.32154 -0.32075 -0.31937 Alpha occ. eigenvalues -- -0.30712 -0.29935 -0.29560 -0.28190 -0.27990 Alpha occ. eigenvalues -- -0.27888 -0.27756 -0.27574 -0.27206 -0.26419 Alpha occ. eigenvalues -- -0.25970 -0.23258 -0.23040 -0.21660 Alpha virt. eigenvalues -- -0.03481 0.01052 0.03317 0.04303 0.04682 Alpha virt. eigenvalues -- 0.04827 0.05936 0.06172 0.06556 0.07073 Alpha virt. eigenvalues -- 0.07349 0.07847 0.08196 0.08486 0.09070 Alpha virt. eigenvalues -- 0.09126 0.09384 0.09608 0.09852 0.10039 Alpha virt. eigenvalues -- 0.10354 0.10634 0.10932 0.11176 0.11313 Alpha virt. eigenvalues -- 0.11691 0.11839 0.12041 0.12155 0.12372 Alpha virt. eigenvalues -- 0.12524 0.12900 0.12940 0.13250 0.13701 Alpha virt. eigenvalues -- 0.14054 0.14283 0.14887 0.14981 0.15228 Alpha virt. eigenvalues -- 0.15285 0.15638 0.15734 0.16080 0.16142 Alpha virt. eigenvalues -- 0.16596 0.16668 0.16894 0.17090 0.17146 Alpha virt. eigenvalues -- 0.17281 0.17587 0.17763 0.18076 0.18178 Alpha virt. eigenvalues -- 0.18435 0.18612 0.18733 0.19375 0.19625 Alpha virt. eigenvalues -- 0.20029 0.20300 0.20677 0.21150 0.21200 Alpha virt. eigenvalues -- 0.21531 0.21771 0.21912 0.22387 0.22461 Alpha virt. eigenvalues -- 0.22679 0.22954 0.23086 0.23321 0.23651 Alpha virt. eigenvalues -- 0.23728 0.24140 0.24185 0.24431 0.24634 Alpha virt. eigenvalues -- 0.24927 0.25643 0.26208 0.26288 0.26790 Alpha virt. eigenvalues -- 0.27095 0.27270 0.27709 0.28056 0.28114 Alpha virt. eigenvalues -- 0.28480 0.28740 0.28909 0.29033 0.29260 Alpha virt. eigenvalues -- 0.29750 0.29955 0.30347 0.30739 0.30930 Alpha virt. eigenvalues -- 0.31457 0.31649 0.32301 0.33085 0.34877 Alpha virt. eigenvalues -- 0.35383 0.37526 0.39366 0.39746 0.40309 Alpha virt. eigenvalues -- 0.40720 0.42835 0.43027 0.43203 0.43462 Alpha virt. eigenvalues -- 0.43873 0.44491 0.45603 0.45669 0.46072 Alpha virt. eigenvalues -- 0.47120 0.47199 0.47348 0.47656 0.48656 Alpha virt. eigenvalues -- 0.48750 0.48958 0.49483 0.50196 0.50733 Alpha virt. eigenvalues -- 0.51627 0.51812 0.52066 0.52599 0.53196 Alpha virt. eigenvalues -- 0.53466 0.53867 0.54205 0.54388 0.54714 Alpha virt. eigenvalues -- 0.55641 0.56017 0.56418 0.56598 0.57413 Alpha virt. eigenvalues -- 0.57793 0.58049 0.58402 0.58731 0.58923 Alpha virt. eigenvalues -- 0.59069 0.59188 0.59570 0.60129 0.60285 Alpha virt. eigenvalues -- 0.60923 0.61253 0.61413 0.61646 0.62395 Alpha virt. eigenvalues -- 0.62491 0.62786 0.63332 0.63389 0.63612 Alpha virt. eigenvalues -- 0.63742 0.64095 0.64321 0.64668 0.65019 Alpha virt. eigenvalues -- 0.65360 0.65456 0.65805 0.65981 0.66041 Alpha virt. eigenvalues -- 0.66396 0.66585 0.66727 0.66893 0.67207 Alpha virt. eigenvalues -- 0.67495 0.67807 0.67985 0.68070 0.68234 Alpha virt. eigenvalues -- 0.68516 0.68707 0.68807 0.69066 0.69180 Alpha virt. eigenvalues -- 0.69384 0.69578 0.69786 0.69970 0.70103 Alpha virt. eigenvalues -- 0.70275 0.70581 0.70725 0.70864 0.70998 Alpha virt. eigenvalues -- 0.71134 0.71298 0.71574 0.71678 0.71965 Alpha virt. eigenvalues -- 0.72043 0.72395 0.72475 0.72739 0.72852 Alpha virt. eigenvalues -- 0.72975 0.73098 0.73252 0.73317 0.73502 Alpha virt. eigenvalues -- 0.73694 0.74095 0.74139 0.74334 0.74617 Alpha virt. eigenvalues -- 0.74929 0.75164 0.75350 0.75641 0.75910 Alpha virt. eigenvalues -- 0.76065 0.76513 0.76613 0.77163 0.77797 Alpha virt. eigenvalues -- 0.78271 0.78377 0.78488 0.78769 0.78829 Alpha virt. eigenvalues -- 0.79303 0.79591 0.79884 0.80371 0.80734 Alpha virt. eigenvalues -- 0.81889 0.81923 0.82034 0.82555 0.83230 Alpha virt. eigenvalues -- 0.83658 0.84464 0.85118 0.85242 0.86070 Alpha virt. eigenvalues -- 0.86327 0.86626 0.86862 0.87590 0.88270 Alpha virt. eigenvalues -- 0.89155 0.90065 0.91085 0.91809 0.92236 Alpha virt. eigenvalues -- 0.93587 0.94361 0.94453 0.96142 0.96792 Alpha virt. eigenvalues -- 0.97607 0.97741 0.99081 0.99806 0.99956 Alpha virt. eigenvalues -- 1.00828 1.02177 1.02973 1.03369 1.04578 Alpha virt. eigenvalues -- 1.05460 1.07253 1.08161 1.08224 1.09443 Alpha virt. eigenvalues -- 1.10828 1.11567 1.11977 1.12139 1.12825 Alpha virt. eigenvalues -- 1.13528 1.14060 1.14981 1.15108 1.15666 Alpha virt. eigenvalues -- 1.17253 1.17880 1.18383 1.18981 1.19723 Alpha virt. eigenvalues -- 1.21872 1.22460 1.23128 1.23415 1.23585 Alpha virt. eigenvalues -- 1.24012 1.24960 1.25521 1.25867 1.26215 Alpha virt. eigenvalues -- 1.27067 1.28545 1.29462 1.29835 1.30734 Alpha virt. eigenvalues -- 1.31079 1.32334 1.32981 1.33395 1.33678 Alpha virt. eigenvalues -- 1.33843 1.34885 1.35222 1.35896 1.36994 Alpha virt. eigenvalues -- 1.37413 1.38578 1.39246 1.39946 1.41658 Alpha virt. eigenvalues -- 1.42289 1.42700 1.45330 1.47150 1.49715 Alpha virt. eigenvalues -- 1.52394 1.53493 1.56227 1.57203 1.58592 Alpha virt. eigenvalues -- 1.60040 1.60791 1.61928 1.62323 1.62894 Alpha virt. eigenvalues -- 1.63384 1.63970 1.65224 1.67160 1.67820 Alpha virt. eigenvalues -- 1.69384 1.69454 1.69632 1.70850 1.71376 Alpha virt. eigenvalues -- 1.72635 1.74497 1.74840 1.75031 1.75667 Alpha virt. eigenvalues -- 1.76396 1.77636 1.78216 1.78496 1.78834 Alpha virt. eigenvalues -- 1.78936 1.79542 1.80515 1.80896 1.81238 Alpha virt. eigenvalues -- 1.81738 1.82244 1.82676 1.83182 1.83575 Alpha virt. eigenvalues -- 1.84151 1.84626 1.85309 1.85846 1.87090 Alpha virt. eigenvalues -- 1.88528 1.88873 1.89976 1.90717 1.91307 Alpha virt. eigenvalues -- 1.91631 1.91911 1.92397 1.92795 1.93407 Alpha virt. eigenvalues -- 1.93701 1.94812 1.95368 1.95770 1.96024 Alpha virt. eigenvalues -- 1.96359 1.96406 1.96934 1.97291 1.97772 Alpha virt. eigenvalues -- 1.98847 1.99512 2.00132 2.00592 2.00658 Alpha virt. eigenvalues -- 2.01502 2.01632 2.02664 2.03499 2.03862 Alpha virt. eigenvalues -- 2.04159 2.04362 2.04978 2.05151 2.05712 Alpha virt. eigenvalues -- 2.06207 2.07045 2.07196 2.07383 2.07711 Alpha virt. eigenvalues -- 2.08157 2.08503 2.09178 2.09975 2.10549 Alpha virt. eigenvalues -- 2.11265 2.11527 2.12360 2.14962 2.15570 Alpha virt. eigenvalues -- 2.16180 2.16840 2.17262 2.18790 2.18935 Alpha virt. eigenvalues -- 2.19189 2.19483 2.19818 2.19980 2.20184 Alpha virt. eigenvalues -- 2.20399 2.21283 2.21471 2.21520 2.21594 Alpha virt. eigenvalues -- 2.21816 2.22364 2.22930 2.23624 2.24282 Alpha virt. eigenvalues -- 2.24487 2.25553 2.26270 2.28643 2.29469 Alpha virt. eigenvalues -- 2.30133 2.30544 2.30910 2.32289 2.33979 Alpha virt. eigenvalues -- 2.34808 2.35326 2.35507 2.35712 2.36184 Alpha virt. eigenvalues -- 2.36213 2.36826 2.37417 2.40083 2.41445 Alpha virt. eigenvalues -- 2.43012 2.44545 2.44951 2.46630 2.47444 Alpha virt. eigenvalues -- 2.48104 2.49076 2.49824 2.49894 2.50457 Alpha virt. eigenvalues -- 2.50627 2.53640 2.60240 2.60476 2.61481 Alpha virt. eigenvalues -- 2.62412 2.63025 2.63871 2.64198 2.64340 Alpha virt. eigenvalues -- 2.68086 2.68695 2.69208 2.69542 2.69745 Alpha virt. eigenvalues -- 2.70055 2.70567 2.70895 2.70979 2.71263 Alpha virt. eigenvalues -- 2.72317 2.73270 2.75090 2.75528 2.76008 Alpha virt. eigenvalues -- 2.76381 2.76574 2.77388 2.78889 2.79276 Alpha virt. eigenvalues -- 2.79730 2.80063 2.82144 2.84959 2.85248 Alpha virt. eigenvalues -- 2.85857 2.88717 2.91272 2.92670 2.92981 Alpha virt. eigenvalues -- 2.98259 2.98694 2.99540 3.11603 3.15735 Alpha virt. eigenvalues -- 3.17715 3.19283 3.23106 3.27504 3.44530 Alpha virt. eigenvalues -- 3.45523 3.59922 3.65906 3.67197 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.090103 2 H 0.048161 3 O -0.460167 4 Li 0.447360 5 O -0.440894 6 C 0.102654 7 O -0.451775 8 O -0.459567 9 C 0.056185 10 H 0.081268 11 H 0.117685 12 C 0.044648 13 H 0.078865 14 H 0.130298 15 C 0.059020 16 H 0.119741 17 H 0.084897 18 C 0.049012 19 H 0.130415 20 H 0.086453 21 C 0.042895 22 C -0.074940 23 C -0.047156 24 H 0.058321 25 H 0.062760 26 C -0.226287 27 C -0.095737 28 H 0.049389 29 C -0.073337 30 H 0.060795 31 H 0.061358 32 C -0.129407 33 H 0.118269 34 H 0.075489 35 C -0.091926 36 H 0.048046 37 C -0.089848 38 H 0.061297 39 H 0.071904 40 C -0.123040 41 H 0.092315 42 H 0.104014 43 C -0.077131 44 H 0.062149 45 H 0.061017 46 C -0.082386 47 H 0.046366 48 C -0.076663 49 H 0.066053 50 H 0.069489 51 C -0.094364 52 H 0.050824 53 C -0.199706 54 C -0.125509 55 H 0.076668 56 H 0.092125 57 C -0.077142 58 H 0.062875 59 H 0.061261 60 C -0.092688 61 H 0.049760 62 C -0.089232 63 H 0.069193 64 H 0.062761 65 C -0.074831 66 H 0.061504 67 H 0.062886 68 C -0.121403 69 H 0.071647 70 H 0.115219 71 C -0.091289 72 H 0.049634 73 C -0.252385 74 C -0.191046 75 C -0.190967 76 C -0.171464 77 H 0.091670 78 H 0.101920 79 H 0.087672 80 H 0.104684 81 H 0.107088 82 H 0.162265 83 H 0.088982 84 H 0.109614 85 H 0.063040 86 C -0.244354 87 C -0.202418 88 H 0.098921 89 H 0.095249 90 H 0.101407 91 C -0.224767 92 H 0.108043 93 H 0.114921 94 H 0.095274 95 C -0.212226 96 H 0.095103 97 H 0.098447 98 H 0.106706 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.138264 3 O -0.460167 4 Li 0.447360 5 O -0.440894 6 C 0.165694 7 O -0.451775 8 O -0.459567 9 C 0.255138 12 C 0.253811 15 C 0.263658 18 C 0.265880 21 C 0.042895 22 C -0.074940 23 C 0.073925 26 C -0.226287 27 C -0.046348 29 C 0.048816 32 C 0.064351 35 C -0.043880 37 C 0.043353 40 C 0.073289 43 C 0.046034 46 C -0.036020 48 C 0.058880 51 C -0.043540 53 C -0.199706 54 C 0.043284 57 C 0.046994 60 C -0.042927 62 C 0.042722 65 C 0.049559 68 C 0.065463 71 C -0.041656 73 C 0.016968 74 C 0.007549 75 C 0.002623 76 C 0.020892 86 C -0.244354 87 C 0.093159 91 C 0.093470 95 C 0.088030 APT charges: 1 1 C 1.696627 2 H -0.747744 3 O -1.234827 4 Li 0.908954 5 O -1.254522 6 C 1.510926 7 O -0.942249 8 O -0.931708 9 C 0.585508 10 H -0.094084 11 H 0.006262 12 C 0.574788 13 H -0.094659 14 H 0.010195 15 C 0.571804 16 H 0.012029 17 H -0.093606 18 C 0.523627 19 H 0.021842 20 H -0.079751 21 C -0.446956 22 C -0.140994 23 C 0.101679 24 H -0.051857 25 H -0.038799 26 C -0.170886 27 C 0.121299 28 H -0.112490 29 C 0.124200 30 H -0.069650 31 H -0.079745 32 C 0.068714 33 H -0.049341 34 H -0.044952 35 C 0.139846 36 H -0.099096 37 C 0.116108 38 H -0.079441 39 H -0.069482 40 C 0.063502 41 H -0.029916 42 H -0.032474 43 C 0.125812 44 H -0.069275 45 H -0.079799 46 C 0.142938 47 H -0.102955 48 C 0.101068 49 H -0.060537 50 H -0.044632 51 C 0.116660 52 H -0.112932 53 C -0.164303 54 C 0.073252 55 H -0.058591 56 H -0.031658 57 C 0.123222 58 H -0.077057 59 H -0.068808 60 C 0.144282 61 H -0.096071 62 C 0.118715 63 H -0.068117 64 H -0.077110 65 C 0.125470 66 H -0.069078 67 H -0.079327 68 C 0.104008 69 H -0.036412 70 H -0.050583 71 C 0.134285 72 H -0.100029 73 C 0.021497 74 C 0.034758 75 C 0.044460 76 C 0.029492 77 H -0.026439 78 H -0.030179 79 H -0.030849 80 H 0.008528 81 H -0.017202 82 H 0.006241 83 H -0.036450 84 H -0.013591 85 H -0.210897 86 C 0.286066 87 C 0.042121 88 H -0.015930 89 H -0.037396 90 H -0.015916 91 C 0.010031 92 H -0.010613 93 H -0.012777 94 H -0.033134 95 C 0.042702 96 H -0.039852 97 H -0.016811 98 H -0.008977 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.948883 3 O -1.234827 4 Li 0.908954 5 O -1.254522 6 C 1.300028 7 O -0.942249 8 O -0.931708 9 C 0.497686 12 C 0.490324 15 C 0.490227 18 C 0.465718 21 C -0.446956 22 C -0.140994 23 C 0.011023 26 C -0.170886 27 C 0.008809 29 C -0.025195 32 C -0.025579 35 C 0.040750 37 C -0.032815 40 C 0.001112 43 C -0.023262 46 C 0.039983 48 C -0.004102 51 C 0.003728 53 C -0.164303 54 C -0.016997 57 C -0.022643 60 C 0.048212 62 C -0.026512 65 C -0.022935 68 C 0.017013 71 C 0.034256 73 C 0.010536 74 C -0.015283 75 C -0.012158 76 C 0.007170 86 C 0.286066 87 C -0.027122 91 C -0.046493 95 C -0.022937 Electronic spatial extent (au): = 20491.0910 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.7161 Y= -2.3192 Z= -0.2671 Tot= 4.3886 Quadrupole moment (field-independent basis, Debye-Ang): XX= -232.3214 YY= -241.8197 ZZ= -246.8141 XY= 6.8717 XZ= -5.6313 YZ= 12.4934 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.9970 YY= -1.5013 ZZ= -6.4957 XY= 6.8717 XZ= -5.6313 YZ= 12.4934 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 147.3302 YYY= 31.3801 ZZZ= -55.8048 XYY= 47.7342 XXY= 35.8024 XXZ= -38.3383 XZZ= 34.9451 YZZ= -24.0968 YYZ= -9.9921 XYZ= 6.1985 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10148.6777 YYYY= -9039.3971 ZZZZ= -8551.8057 XXXY= 234.9463 XXXZ= -146.7025 YYYX= 269.5627 YYYZ= 141.7384 ZZZX= -103.5278 ZZZY= 90.6862 XXYY= -3091.5199 XXZZ= -3107.3431 YYZZ= -2897.1110 XXYZ= 67.9191 YYXZ= 41.8407 ZZXY= 47.0180 N-N= 5.437252669130D+03 E-N=-1.485111205711D+04 KE= 1.695085942113D+03 Exact polarizability: 511.332 -6.472 513.127 28.073 7.379 515.011 Approx polarizability: 560.357 6.202 568.667 38.157 9.309 565.772 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 64620 NPrTT= 258823 LenC2= 57019 LenP2D= 143410. LDataN: DoStor=T MaxTD1= 6 Len= 172 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 --- -798.4923 -12.8999 -4.9403 -0.0005 0.0003 0.0007 Low frequencies --- 4.9040 10.5082 18.7660 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 265.0706528 352.6842627 273.8958836 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 -- -798.4923 2.9565 18.0124 Red. masses -- 1.9309 3.9695 3.0314 Frc consts -- 0.7253 0.0000 0.0006 IR Inten -- 4882.6030 0.0862 0.4735 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.08 -0.16 0.01 0.02 0.01 0.01 -0.00 0.00 2 1 0.58 -0.46 0.53 0.01 0.02 0.01 0.01 -0.01 0.01 3 8 -0.03 -0.04 0.04 0.00 0.02 0.01 0.02 -0.01 0.01 4 3 0.04 -0.02 0.05 0.01 0.00 0.01 0.02 -0.02 0.00 5 8 0.05 0.03 -0.00 -0.01 0.05 0.05 0.02 -0.02 -0.00 6 6 -0.16 0.04 -0.06 0.01 0.04 0.02 0.01 -0.02 0.00 7 8 -0.00 0.00 -0.00 0.03 0.03 -0.11 0.03 -0.02 -0.03 8 8 -0.00 0.00 -0.00 -0.01 -0.08 0.06 0.02 -0.02 -0.01 9 6 -0.00 -0.00 -0.00 0.04 -0.04 -0.05 0.05 -0.07 0.06 10 1 0.00 -0.00 -0.00 0.09 -0.06 -0.12 0.09 -0.09 0.04 11 1 -0.00 -0.00 0.00 0.06 -0.12 0.00 0.09 -0.12 0.11 12 6 0.00 -0.00 0.00 -0.02 0.15 -0.16 -0.06 0.07 -0.07 13 1 -0.00 0.00 -0.00 0.01 0.16 -0.25 -0.05 0.08 -0.15 14 1 0.01 -0.01 0.00 -0.04 0.21 -0.17 -0.08 0.10 -0.12 15 6 0.00 -0.00 -0.00 0.01 -0.10 0.06 0.02 0.04 -0.03 16 1 0.01 0.00 -0.01 0.01 -0.11 0.04 0.04 0.08 -0.02 17 1 -0.00 -0.00 -0.00 0.02 -0.10 0.07 0.03 0.03 -0.02 18 6 -0.00 0.00 0.00 -0.01 -0.06 0.09 -0.03 -0.07 -0.03 19 1 -0.03 0.01 -0.00 -0.03 -0.05 0.09 -0.04 -0.10 -0.03 20 1 -0.00 0.00 0.00 -0.01 -0.06 0.11 -0.02 -0.09 -0.01 21 6 0.03 -0.01 0.03 0.01 0.02 0.01 0.01 -0.00 0.00 22 6 0.00 0.00 0.01 0.00 0.02 0.00 0.01 -0.00 0.01 23 6 0.00 -0.00 -0.00 -0.00 0.01 0.02 0.01 -0.00 -0.00 24 1 0.00 0.00 -0.00 0.00 0.02 0.01 0.01 -0.01 -0.00 25 1 -0.00 0.01 0.00 -0.00 0.02 0.02 0.01 -0.01 -0.01 26 6 0.02 -0.01 0.02 0.00 0.01 0.01 0.01 -0.00 0.00 27 6 0.00 -0.00 0.00 -0.00 0.01 0.02 0.01 -0.00 -0.01 28 1 0.01 -0.01 -0.01 -0.00 0.01 0.03 0.01 -0.01 -0.01 29 6 0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.01 0.00 -0.00 30 1 -0.00 0.00 -0.00 0.00 0.00 0.01 0.01 -0.00 -0.00 31 1 0.00 0.00 -0.00 -0.00 -0.01 0.02 0.01 0.00 -0.01 32 6 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 0.00 33 1 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.01 0.01 0.01 34 1 0.00 -0.00 -0.00 0.01 0.00 0.00 0.01 -0.00 0.01 35 6 0.00 0.00 -0.00 0.00 -0.01 0.01 0.01 0.01 -0.00 36 1 0.01 -0.00 -0.00 0.00 -0.01 0.01 0.01 0.01 0.00 37 6 0.00 -0.00 -0.00 -0.00 -0.01 0.02 0.01 0.01 -0.00 38 1 0.00 -0.00 -0.00 -0.01 -0.02 0.02 0.01 0.01 -0.01 39 1 0.00 -0.00 -0.00 -0.00 -0.02 0.02 0.01 0.01 -0.00 40 6 0.01 0.00 0.01 -0.00 0.00 0.02 0.01 0.00 -0.00 41 1 0.00 0.01 0.01 -0.01 0.01 0.03 0.01 0.00 -0.01 42 1 0.01 0.01 0.00 -0.00 0.00 0.02 0.01 0.01 -0.00 43 6 0.00 -0.00 -0.00 -0.01 0.00 0.03 0.01 0.00 -0.01 44 1 -0.00 0.00 -0.00 -0.01 0.01 0.04 0.01 0.00 -0.01 45 1 -0.00 -0.00 -0.00 -0.01 -0.00 0.03 0.01 0.00 -0.01 46 6 0.00 -0.00 -0.00 -0.01 -0.00 0.03 0.01 0.01 -0.01 47 1 0.00 -0.00 -0.00 -0.01 -0.01 0.03 0.01 0.01 -0.01 48 6 -0.01 -0.00 0.01 0.02 0.01 -0.01 -0.00 -0.02 0.01 49 1 -0.01 0.00 -0.00 0.03 0.04 -0.03 -0.01 -0.02 0.01 50 1 -0.00 -0.00 -0.00 0.01 0.02 0.01 0.00 -0.02 0.00 51 6 0.00 -0.00 0.00 0.02 -0.02 -0.04 -0.01 -0.01 0.01 52 1 -0.00 -0.01 0.02 0.02 -0.02 -0.04 -0.01 -0.01 0.01 53 6 0.02 -0.02 0.00 0.01 0.01 -0.00 0.00 -0.01 0.01 54 6 0.00 -0.00 0.01 0.03 -0.00 -0.04 -0.01 -0.00 0.01 55 1 -0.00 -0.00 0.01 0.04 0.03 -0.05 -0.01 -0.01 0.01 56 1 0.01 0.00 0.01 0.03 -0.00 -0.04 -0.00 0.00 0.01 57 6 0.00 -0.00 0.00 0.04 -0.03 -0.07 -0.01 -0.00 0.02 58 1 -0.00 -0.00 0.00 0.04 -0.06 -0.09 -0.02 0.00 0.02 59 1 0.00 0.00 -0.00 0.05 -0.00 -0.09 -0.02 -0.01 0.02 60 6 -0.00 -0.00 0.00 0.03 -0.04 -0.07 -0.01 0.01 0.02 61 1 -0.00 -0.01 0.01 0.04 -0.04 -0.09 -0.02 0.01 0.02 62 6 0.00 -0.00 0.00 0.01 -0.07 -0.05 -0.00 0.02 0.01 63 1 0.00 0.00 -0.00 0.00 -0.08 -0.04 0.00 0.02 0.01 64 1 -0.00 -0.00 0.00 0.01 -0.10 -0.06 -0.00 0.02 0.02 65 6 -0.00 -0.00 0.00 -0.00 -0.06 -0.02 0.00 0.00 0.01 66 1 -0.00 0.00 -0.00 -0.02 -0.05 0.01 0.01 -0.00 0.00 67 1 -0.00 0.00 0.00 -0.00 -0.08 -0.04 -0.00 0.01 0.01 68 6 0.00 -0.01 -0.00 -0.01 -0.03 0.01 0.01 0.00 0.00 69 1 -0.00 -0.00 -0.01 -0.02 -0.02 0.04 0.02 -0.00 -0.00 70 1 0.00 -0.01 -0.01 -0.02 -0.03 0.02 0.02 0.01 0.00 71 6 -0.00 0.00 0.00 -0.01 -0.07 -0.01 0.01 0.01 0.01 72 1 -0.00 -0.00 0.01 -0.03 -0.09 0.00 0.01 0.01 0.00 73 6 0.00 -0.00 -0.00 0.02 -0.10 0.07 -0.04 0.04 -0.08 74 6 0.00 0.00 -0.00 0.01 -0.08 0.10 -0.06 -0.03 -0.08 75 6 -0.00 0.00 -0.00 -0.04 0.04 0.02 -0.07 -0.03 0.13 76 6 0.00 0.00 -0.00 -0.08 0.19 -0.05 -0.12 0.12 0.05 77 1 0.00 0.00 -0.00 -0.03 0.02 0.01 -0.05 -0.09 0.16 78 1 -0.00 0.00 -0.00 -0.09 0.02 0.12 -0.15 -0.05 0.21 79 1 0.00 0.00 -0.00 -0.09 0.26 -0.10 -0.14 0.21 -0.01 80 1 -0.00 -0.00 -0.01 -0.13 0.24 0.03 -0.16 0.18 0.15 81 1 -0.00 0.00 -0.00 0.05 -0.11 0.08 -0.06 0.07 -0.09 82 1 0.01 -0.00 0.01 0.02 -0.10 0.06 -0.04 0.07 -0.08 83 1 0.00 0.00 -0.00 0.03 -0.07 0.12 -0.07 -0.03 -0.10 84 1 -0.00 0.00 -0.00 0.01 -0.07 0.10 -0.09 -0.05 -0.11 85 1 0.21 -0.17 0.13 0.04 0.06 0.01 -0.00 -0.02 0.00 86 6 -0.00 0.00 0.00 -0.02 0.03 -0.00 0.01 -0.00 0.00 87 6 -0.00 0.00 0.00 -0.03 0.09 -0.06 0.03 -0.08 0.12 88 1 -0.00 -0.00 -0.00 0.02 0.11 -0.09 -0.05 -0.09 0.19 89 1 0.01 0.00 0.00 -0.05 0.10 -0.07 0.03 -0.08 0.12 90 1 -0.00 -0.00 0.00 -0.08 0.11 -0.07 0.13 -0.12 0.15 91 6 0.00 0.00 0.00 -0.09 0.00 0.03 0.12 0.02 -0.09 92 1 0.00 -0.00 0.00 -0.08 -0.04 0.07 0.11 0.07 -0.18 93 1 0.00 -0.00 0.00 -0.13 0.02 0.02 0.22 -0.01 -0.06 94 1 -0.01 0.01 -0.00 -0.10 0.01 0.02 0.12 0.02 -0.09 95 6 0.00 0.00 0.00 0.04 0.01 0.01 -0.12 0.05 -0.03 96 1 -0.00 0.00 0.01 0.03 0.02 0.01 -0.12 0.05 -0.03 97 1 0.00 0.00 -0.00 0.09 0.03 -0.01 -0.20 0.04 0.03 98 1 0.00 -0.00 -0.00 0.05 -0.03 0.05 -0.13 0.11 -0.11 4 5 6 A A A Frequencies -- 23.3549 24.0345 29.0519 Red. masses -- 3.7582 4.1496 4.2791 Frc consts -- 0.0012 0.0014 0.0021 IR Inten -- 0.2203 0.8588 1.6031 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.01 0.01 -0.02 -0.02 0.01 -0.05 0.01 2 1 -0.01 0.02 0.02 0.01 -0.01 -0.02 0.01 -0.06 0.01 3 8 -0.00 -0.00 -0.00 0.01 -0.03 -0.04 0.02 -0.06 0.01 4 3 -0.02 0.02 0.04 0.00 0.01 -0.00 0.01 -0.05 0.01 5 8 -0.02 0.04 0.06 0.01 -0.01 -0.02 0.02 -0.10 -0.01 6 6 -0.01 0.03 0.02 0.01 -0.01 -0.02 -0.00 -0.08 0.01 7 8 -0.03 0.05 -0.02 -0.04 0.02 0.05 -0.09 0.02 -0.04 8 8 -0.00 0.00 0.06 0.01 0.06 -0.02 0.04 0.02 -0.01 9 6 -0.04 0.07 -0.10 -0.04 0.04 0.09 -0.10 0.11 -0.07 10 1 -0.06 0.07 -0.10 -0.05 0.05 0.09 -0.18 0.12 -0.10 11 1 -0.08 0.08 -0.12 -0.00 0.05 0.09 -0.08 0.11 -0.07 12 6 0.05 0.02 -0.00 -0.08 0.02 0.04 -0.09 0.03 -0.05 13 1 0.06 0.02 0.02 -0.12 0.02 0.03 -0.15 0.03 -0.06 14 1 0.06 0.02 0.04 -0.08 -0.01 0.02 -0.06 -0.02 -0.02 15 6 0.01 0.02 0.04 -0.00 0.06 -0.02 0.02 -0.00 0.00 16 1 0.02 0.04 0.04 -0.01 0.06 -0.00 0.02 -0.01 0.00 17 1 0.03 0.03 0.06 -0.01 0.07 -0.03 0.02 -0.01 -0.01 18 6 -0.02 -0.01 0.06 0.03 0.06 -0.04 0.06 0.03 -0.02 19 1 -0.03 -0.02 0.06 0.04 0.05 -0.04 0.12 0.06 -0.02 20 1 -0.02 -0.01 0.07 0.02 0.06 -0.05 0.05 0.02 -0.08 21 6 -0.00 -0.01 0.03 -0.01 -0.03 0.01 -0.01 -0.04 0.01 22 6 0.02 -0.02 0.05 -0.03 -0.05 0.04 -0.01 -0.02 -0.02 23 6 0.02 0.03 0.00 0.03 0.00 -0.02 0.03 -0.02 0.02 24 1 0.01 0.04 -0.00 0.01 0.00 -0.01 0.01 -0.02 0.03 25 1 0.03 0.02 0.01 0.04 -0.01 -0.04 0.03 -0.04 0.01 26 6 0.00 0.02 0.00 0.02 0.01 -0.02 0.03 -0.02 0.02 27 6 0.03 0.04 -0.00 0.05 0.03 -0.03 0.05 0.01 0.03 28 1 0.04 0.05 -0.01 0.05 0.03 -0.03 0.05 0.01 0.03 29 6 0.01 0.05 -0.01 0.04 0.05 -0.01 0.04 0.03 0.05 30 1 0.00 0.06 -0.02 0.02 0.05 0.00 0.02 0.03 0.06 31 1 0.01 0.06 -0.02 0.05 0.07 -0.01 0.06 0.05 0.05 32 6 -0.01 0.03 -0.00 0.02 0.03 -0.00 0.02 -0.00 0.04 33 1 -0.03 0.02 -0.00 0.01 0.03 -0.00 0.02 -0.00 0.04 34 1 -0.02 0.03 -0.01 -0.00 0.03 0.01 0.00 -0.00 0.05 35 6 -0.01 0.04 -0.01 0.03 0.05 -0.01 0.04 0.02 0.04 36 1 -0.02 0.05 -0.02 0.03 0.07 0.01 0.04 0.04 0.06 37 6 -0.00 0.03 -0.00 0.05 0.06 -0.02 0.07 0.02 0.03 38 1 0.00 0.04 -0.01 0.07 0.08 -0.02 0.09 0.04 0.04 39 1 -0.01 0.02 -0.00 0.05 0.06 -0.02 0.07 0.02 0.03 40 6 0.01 0.01 0.01 0.05 0.01 -0.04 0.06 -0.03 0.00 41 1 0.02 -0.00 0.02 0.05 -0.01 -0.05 0.06 -0.04 -0.01 42 1 -0.01 -0.00 0.02 0.04 0.01 -0.03 0.06 -0.03 -0.00 43 6 0.03 0.03 0.00 0.07 0.03 -0.04 0.08 0.00 0.01 44 1 0.05 0.02 0.01 0.08 0.01 -0.06 0.08 -0.01 0.00 45 1 0.04 0.04 -0.00 0.08 0.05 -0.05 0.09 0.02 0.02 46 6 0.02 0.02 0.00 0.06 0.03 -0.04 0.08 -0.00 0.01 47 1 0.02 0.01 0.01 0.08 0.03 -0.05 0.10 -0.00 0.00 48 6 -0.02 -0.01 -0.01 0.00 -0.04 -0.04 -0.04 -0.09 0.02 49 1 -0.01 0.01 -0.02 -0.01 -0.03 -0.05 -0.07 -0.12 0.03 50 1 -0.03 -0.02 0.03 0.01 -0.05 -0.04 -0.01 -0.12 0.00 51 6 -0.04 -0.05 -0.04 0.00 -0.05 -0.05 -0.06 -0.06 0.04 52 1 -0.04 -0.05 -0.04 -0.00 -0.07 -0.06 -0.08 -0.09 0.04 53 6 -0.02 -0.00 -0.00 0.01 -0.02 -0.03 -0.02 -0.05 0.02 54 6 -0.01 0.00 -0.05 -0.00 -0.01 -0.04 -0.06 -0.02 0.05 55 1 0.01 0.03 -0.06 -0.01 -0.00 -0.05 -0.09 -0.05 0.06 56 1 -0.01 0.01 -0.05 0.00 0.01 -0.03 -0.04 0.01 0.05 57 6 -0.03 -0.04 -0.08 -0.01 -0.04 -0.06 -0.10 -0.03 0.07 58 1 -0.04 -0.07 -0.10 -0.01 -0.05 -0.07 -0.12 -0.00 0.08 59 1 -0.01 -0.02 -0.10 -0.02 -0.03 -0.07 -0.14 -0.05 0.07 60 6 -0.02 -0.04 -0.08 -0.01 -0.02 -0.05 -0.08 0.02 0.07 61 1 -0.02 -0.03 -0.11 -0.01 -0.01 -0.06 -0.11 0.04 0.09 62 6 -0.04 -0.07 -0.06 0.01 -0.03 -0.04 -0.04 0.05 0.06 63 1 -0.04 -0.06 -0.06 0.01 -0.02 -0.03 -0.02 0.08 0.06 64 1 -0.06 -0.10 -0.08 0.00 -0.04 -0.04 -0.05 0.08 0.07 65 6 -0.06 -0.08 -0.02 0.01 -0.06 -0.04 -0.02 -0.02 0.03 66 1 -0.06 -0.09 0.02 0.02 -0.07 -0.03 0.01 -0.05 0.01 67 1 -0.07 -0.11 -0.04 0.01 -0.07 -0.05 -0.03 -0.00 0.04 68 6 -0.04 -0.04 0.01 0.02 -0.03 -0.02 0.03 -0.02 0.01 69 1 -0.04 -0.04 0.05 0.03 -0.04 -0.01 0.06 -0.04 -0.01 70 1 -0.04 -0.03 0.02 0.03 -0.02 -0.01 0.05 0.01 0.01 71 6 -0.05 -0.08 -0.01 0.02 -0.04 -0.03 0.01 0.02 0.03 72 1 -0.07 -0.10 -0.00 0.03 -0.05 -0.02 0.04 0.04 0.02 73 6 -0.00 0.02 0.02 0.01 0.06 -0.02 0.03 0.00 0.03 74 6 -0.02 0.00 0.04 0.02 0.06 -0.03 0.03 0.02 0.04 75 6 0.04 0.06 -0.14 -0.06 0.05 0.10 -0.04 0.18 -0.07 76 6 0.09 -0.01 -0.08 -0.09 0.06 0.08 -0.04 0.11 -0.06 77 1 0.04 0.09 -0.17 -0.07 0.05 0.12 -0.08 0.25 -0.10 78 1 0.08 0.07 -0.18 -0.06 0.05 0.11 0.04 0.19 -0.06 79 1 0.11 -0.05 -0.06 -0.11 0.10 0.06 -0.07 0.13 -0.06 80 1 0.11 -0.04 -0.12 -0.07 0.07 0.10 0.03 0.09 -0.05 81 1 0.01 0.04 0.01 0.01 0.06 -0.02 0.03 -0.01 0.04 82 1 -0.01 0.03 0.00 0.01 0.05 -0.01 0.03 0.01 0.03 83 1 -0.02 0.00 0.04 0.01 0.06 -0.04 0.01 -0.02 0.05 84 1 -0.04 -0.00 0.02 0.03 0.06 -0.03 0.02 0.06 0.07 85 1 0.02 0.05 0.01 0.01 -0.00 -0.03 -0.03 -0.10 0.02 86 6 0.04 -0.04 0.07 -0.05 -0.07 0.10 0.00 0.01 -0.07 87 6 0.06 -0.13 0.17 -0.06 -0.01 0.06 0.00 -0.00 -0.10 88 1 -0.02 -0.17 0.21 -0.02 -0.01 -0.01 0.01 0.01 -0.08 89 1 0.09 -0.15 0.18 -0.08 -0.03 0.10 0.02 0.01 -0.15 90 1 0.14 -0.16 0.19 -0.11 0.06 0.05 -0.01 -0.05 -0.11 91 6 0.15 0.00 0.01 -0.12 -0.07 0.19 0.00 -0.01 -0.10 92 1 0.14 0.07 -0.06 -0.11 -0.10 0.23 -0.00 -0.01 -0.09 93 1 0.23 -0.02 0.03 -0.17 -0.01 0.18 -0.01 -0.05 -0.11 94 1 0.18 -0.01 0.02 -0.12 -0.08 0.22 0.01 0.00 -0.14 95 6 -0.06 -0.01 0.04 0.01 -0.17 0.11 0.02 0.06 -0.06 96 1 -0.04 -0.02 0.05 -0.00 -0.19 0.15 0.04 0.08 -0.10 97 1 -0.15 -0.04 0.08 0.06 -0.17 0.04 0.02 0.08 -0.04 98 1 -0.08 0.05 -0.03 0.02 -0.21 0.14 0.02 0.07 -0.04 7 8 9 A A A Frequencies -- 35.1316 36.5187 41.6533 Red. masses -- 3.7168 3.7887 3.8807 Frc consts -- 0.0027 0.0030 0.0040 IR Inten -- 0.3007 0.3007 1.2211 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 -0.02 -0.02 0.03 0.02 -0.03 -0.02 -0.04 2 1 -0.04 0.02 -0.01 -0.02 0.02 0.01 -0.03 -0.02 -0.05 3 8 -0.04 0.01 -0.03 -0.03 0.04 0.02 -0.03 -0.03 -0.06 4 3 -0.03 0.00 -0.04 -0.01 -0.01 -0.02 -0.04 0.01 -0.04 5 8 -0.02 0.00 -0.05 0.00 -0.02 -0.02 -0.05 0.03 -0.03 6 6 -0.03 0.01 -0.04 -0.02 -0.01 -0.02 -0.02 0.01 -0.02 7 8 -0.03 -0.03 0.04 0.03 -0.02 -0.05 -0.04 -0.01 0.01 8 8 -0.01 -0.02 -0.00 -0.02 -0.01 -0.03 -0.03 -0.01 -0.02 9 6 -0.03 -0.00 0.06 0.03 -0.06 -0.02 -0.04 -0.02 0.03 10 1 -0.04 0.00 0.07 0.06 -0.07 -0.03 -0.02 -0.02 0.04 11 1 -0.01 0.01 0.05 0.04 -0.09 -0.01 -0.03 -0.01 0.02 12 6 -0.05 -0.06 0.04 0.01 0.01 -0.06 -0.06 -0.02 0.01 13 1 -0.07 -0.06 0.06 0.04 0.01 -0.08 -0.06 -0.03 0.02 14 1 -0.04 -0.08 0.03 -0.00 0.04 -0.07 -0.06 -0.03 -0.01 15 6 0.01 -0.11 0.02 -0.01 0.01 -0.05 -0.04 -0.05 -0.01 16 1 0.01 -0.14 -0.03 -0.00 0.02 -0.05 -0.05 -0.07 -0.02 17 1 0.02 -0.16 0.02 0.00 0.02 -0.04 -0.04 -0.06 -0.02 18 6 0.02 0.03 0.05 -0.02 -0.01 -0.05 -0.03 0.01 0.01 19 1 0.06 0.12 0.05 -0.02 -0.02 -0.05 -0.05 0.02 0.00 20 1 0.01 0.01 -0.01 -0.02 -0.01 -0.05 -0.03 0.02 0.02 21 6 -0.04 0.01 -0.01 -0.01 0.03 0.01 -0.05 -0.02 -0.03 22 6 -0.02 0.00 -0.00 0.05 0.01 0.02 -0.02 -0.03 -0.03 23 6 -0.04 0.01 -0.02 -0.04 0.02 0.04 0.01 0.07 0.03 24 1 -0.05 -0.00 0.00 -0.05 0.01 0.04 -0.03 0.11 0.01 25 1 -0.05 -0.00 -0.04 -0.06 0.02 0.03 0.03 0.06 0.04 26 6 -0.03 0.03 -0.01 -0.02 0.02 0.03 -0.00 0.00 -0.01 27 6 -0.03 0.02 -0.02 -0.04 0.01 0.05 0.05 0.09 0.08 28 1 -0.04 0.01 -0.02 -0.06 0.01 0.06 0.06 0.14 0.10 29 6 -0.02 0.03 0.01 -0.03 0.00 0.06 0.03 0.10 0.07 30 1 -0.03 0.02 0.03 -0.03 -0.00 0.07 -0.01 0.15 0.05 31 1 -0.02 0.04 0.01 -0.03 -0.00 0.07 0.06 0.12 0.10 32 6 -0.02 0.04 0.02 -0.01 0.02 0.04 -0.02 0.01 -0.03 33 1 -0.00 0.06 0.02 0.01 0.02 0.04 -0.03 -0.05 -0.06 34 1 -0.03 0.03 0.04 -0.01 0.01 0.05 -0.07 0.06 -0.05 35 6 -0.01 0.05 0.02 -0.01 0.01 0.05 0.02 0.04 0.03 36 1 -0.00 0.06 0.04 0.00 0.00 0.06 0.01 0.04 0.01 37 6 0.00 0.07 -0.01 -0.00 0.01 0.05 0.08 -0.02 0.05 38 1 0.01 0.08 -0.01 -0.00 0.00 0.06 0.11 -0.01 0.09 39 1 0.01 0.09 -0.01 0.01 0.01 0.04 0.08 -0.07 0.02 40 6 -0.01 0.04 -0.04 -0.02 0.03 0.02 0.05 -0.05 0.01 41 1 -0.02 0.03 -0.05 -0.03 0.03 0.01 0.06 -0.05 0.01 42 1 -0.01 0.05 -0.03 -0.01 0.03 0.01 0.06 -0.09 -0.02 43 6 -0.02 0.04 -0.04 -0.04 0.01 0.05 0.11 0.04 0.10 44 1 -0.02 0.03 -0.06 -0.05 0.02 0.04 0.12 0.03 0.11 45 1 -0.01 0.05 -0.04 -0.04 0.01 0.06 0.14 0.05 0.14 46 6 -0.01 0.06 -0.04 -0.02 0.02 0.04 0.10 -0.03 0.06 47 1 0.00 0.07 -0.06 -0.01 0.02 0.03 0.14 -0.07 0.08 48 6 0.01 -0.03 -0.10 -0.04 -0.05 -0.04 0.01 0.10 0.03 49 1 -0.04 -0.02 -0.13 -0.08 -0.06 -0.05 0.07 0.10 0.05 50 1 0.03 -0.05 -0.13 -0.01 -0.08 -0.05 -0.04 0.14 0.04 51 6 0.05 -0.03 -0.10 -0.05 -0.04 -0.04 0.03 0.10 0.04 52 1 0.06 -0.06 -0.15 -0.07 -0.08 -0.06 0.04 0.16 0.07 53 6 0.00 0.00 -0.03 -0.02 -0.00 -0.02 -0.02 0.02 -0.02 54 6 -0.04 0.03 0.01 -0.06 0.04 -0.00 0.05 -0.04 -0.02 55 1 -0.09 0.03 -0.02 -0.09 0.03 -0.01 0.10 -0.03 -0.01 56 1 -0.04 0.05 0.06 -0.05 0.06 0.01 0.03 -0.09 -0.05 57 6 0.02 -0.01 -0.06 -0.10 -0.00 -0.02 0.09 0.04 0.03 58 1 0.05 -0.02 -0.05 -0.10 0.00 -0.02 0.10 0.04 0.03 59 1 -0.04 -0.01 -0.08 -0.13 -0.01 -0.03 0.15 0.05 0.05 60 6 0.01 0.02 0.01 -0.08 0.04 -0.00 0.06 -0.04 -0.02 61 1 -0.02 0.04 0.04 -0.11 0.07 0.01 0.11 -0.08 -0.02 62 6 0.08 0.02 0.05 -0.03 0.06 0.01 -0.02 -0.04 -0.05 63 1 0.07 0.04 0.10 -0.01 0.09 0.03 -0.04 -0.10 -0.08 64 1 0.11 0.01 0.05 -0.04 0.06 0.01 -0.01 -0.04 -0.04 65 6 0.13 -0.04 -0.06 -0.00 -0.03 -0.03 -0.05 0.10 0.01 66 1 0.15 -0.05 -0.09 0.03 -0.06 -0.04 -0.10 0.14 0.02 67 1 0.16 -0.04 -0.06 -0.01 -0.03 -0.03 -0.04 0.10 0.01 68 6 0.07 0.00 0.00 0.03 0.01 -0.00 -0.09 0.01 -0.04 69 1 0.09 -0.01 -0.03 0.06 -0.02 -0.01 -0.14 0.06 -0.04 70 1 0.06 0.02 0.05 0.04 0.05 0.01 -0.11 -0.04 -0.07 71 6 0.12 -0.01 0.01 0.02 0.02 -0.00 -0.08 0.02 -0.04 72 1 0.17 -0.01 0.03 0.05 0.03 0.01 -0.14 0.02 -0.06 73 6 0.02 -0.10 0.12 -0.01 0.01 -0.07 -0.02 -0.05 0.03 74 6 -0.01 -0.02 0.18 -0.03 -0.00 -0.06 0.00 -0.01 0.02 75 6 -0.03 -0.01 0.06 -0.00 -0.06 -0.00 -0.06 -0.04 0.03 76 6 -0.05 -0.05 0.05 -0.01 0.00 -0.02 -0.07 -0.03 0.02 77 1 -0.05 0.01 0.07 0.01 -0.08 0.00 -0.05 -0.07 0.04 78 1 0.00 0.00 0.05 -0.04 -0.07 0.02 -0.08 -0.05 0.02 79 1 -0.07 -0.06 0.06 -0.01 0.02 -0.04 -0.07 -0.02 0.01 80 1 -0.03 -0.07 0.02 -0.05 0.02 -0.00 -0.08 -0.02 0.02 81 1 0.05 -0.17 0.16 0.00 0.02 -0.08 -0.02 -0.07 0.04 82 1 0.01 -0.08 0.09 -0.02 0.00 -0.08 -0.01 -0.05 0.04 83 1 -0.01 -0.10 0.26 -0.03 -0.01 -0.05 0.01 0.01 0.01 84 1 -0.04 0.08 0.25 -0.05 -0.00 -0.06 0.03 -0.02 0.02 85 1 -0.06 0.01 -0.04 -0.05 -0.00 -0.02 -0.00 0.00 -0.02 86 6 0.02 0.00 -0.02 0.13 -0.02 0.03 0.03 -0.04 -0.03 87 6 0.03 -0.06 0.01 0.13 -0.05 -0.07 0.04 -0.10 -0.07 88 1 -0.01 -0.08 0.04 0.15 -0.08 -0.15 0.02 -0.12 -0.08 89 1 0.06 -0.07 0.00 0.20 -0.08 -0.06 0.09 -0.11 -0.07 90 1 0.06 -0.10 0.02 0.05 -0.03 -0.10 0.02 -0.11 -0.07 91 6 0.08 0.02 -0.05 0.11 0.02 0.13 0.06 -0.01 -0.02 92 1 0.07 0.07 -0.08 0.10 0.05 0.21 0.06 0.03 0.00 93 1 0.11 -0.01 -0.05 0.02 0.04 0.10 0.05 -0.02 -0.02 94 1 0.11 0.02 -0.06 0.18 0.00 0.13 0.11 -0.02 -0.02 95 6 -0.02 0.04 -0.02 0.24 -0.05 0.06 0.06 -0.03 -0.03 96 1 0.01 0.04 -0.03 0.30 -0.07 0.07 0.10 -0.04 -0.03 97 1 -0.07 0.03 0.00 0.26 -0.08 -0.01 0.03 -0.05 -0.04 98 1 -0.03 0.09 -0.04 0.24 -0.03 0.13 0.05 0.01 -0.01 10 11 12 A A A Frequencies -- 42.7746 47.2969 49.2300 Red. masses -- 3.4365 2.6871 3.5404 Frc consts -- 0.0037 0.0035 0.0051 IR Inten -- 0.2418 0.0355 0.0353 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.01 -0.01 -0.03 0.02 0.00 -0.01 -0.02 2 1 0.03 0.01 -0.02 -0.01 -0.01 0.03 0.02 0.00 -0.02 3 8 0.01 0.03 -0.00 -0.01 -0.04 0.01 -0.01 -0.02 -0.04 4 3 0.02 0.01 -0.03 -0.03 0.01 0.04 -0.01 0.03 -0.01 5 8 0.04 -0.01 -0.03 -0.03 0.03 0.05 -0.01 0.05 0.01 6 6 0.02 -0.00 -0.03 -0.01 0.02 0.04 0.01 0.03 -0.00 7 8 0.04 -0.02 -0.00 -0.01 0.01 0.00 -0.00 0.02 0.02 8 8 -0.03 0.03 -0.09 -0.06 0.01 0.00 0.03 -0.00 0.05 9 6 0.05 -0.02 0.02 -0.00 -0.04 -0.01 -0.00 0.00 0.01 10 1 0.05 -0.03 -0.00 0.04 -0.05 0.00 0.01 0.00 0.04 11 1 0.06 -0.04 0.03 -0.03 -0.04 -0.01 -0.01 0.02 0.00 12 6 0.02 0.01 -0.02 0.02 0.03 0.00 0.01 -0.01 0.03 13 1 0.03 0.01 -0.03 0.05 0.03 -0.01 0.02 -0.01 0.05 14 1 0.01 0.02 -0.03 0.01 0.06 0.01 0.01 -0.00 0.02 15 6 -0.09 -0.09 -0.02 -0.13 0.00 0.03 0.07 0.03 0.02 16 1 -0.17 -0.18 0.02 -0.19 -0.04 0.11 0.11 0.07 -0.01 17 1 -0.17 -0.07 -0.09 -0.20 0.07 -0.03 0.11 0.02 0.06 18 6 0.08 0.12 -0.06 -0.03 0.03 0.01 -0.03 -0.04 0.07 19 1 0.09 0.15 -0.06 -0.16 -0.06 0.00 -0.07 -0.05 0.06 20 1 0.06 0.21 -0.08 -0.02 0.14 0.15 -0.01 -0.06 0.12 21 6 0.02 0.02 -0.01 -0.02 -0.03 0.03 -0.01 -0.02 -0.01 22 6 0.01 0.01 0.01 -0.01 -0.03 0.02 -0.02 -0.02 -0.01 23 6 -0.02 -0.01 0.02 -0.00 -0.03 -0.02 -0.08 -0.10 0.00 24 1 -0.01 -0.01 0.02 -0.01 -0.05 0.01 -0.10 -0.15 0.07 25 1 -0.03 0.01 0.01 0.00 -0.06 -0.04 -0.14 -0.11 -0.08 26 6 0.01 -0.00 0.01 -0.01 -0.00 0.01 0.01 -0.01 -0.00 27 6 -0.02 -0.03 0.04 0.01 -0.00 -0.04 -0.07 -0.10 0.03 28 1 -0.04 -0.04 0.05 0.01 -0.02 -0.06 -0.14 -0.17 0.03 29 6 -0.00 -0.05 0.04 0.00 0.03 -0.01 0.00 -0.09 0.14 30 1 0.00 -0.05 0.05 -0.01 0.01 0.01 -0.02 -0.15 0.21 31 1 -0.01 -0.06 0.06 0.01 0.05 -0.03 0.01 -0.09 0.16 32 6 0.03 -0.02 0.01 -0.01 0.03 0.04 0.08 -0.00 0.10 33 1 0.05 -0.02 0.00 -0.01 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-0.03 0.00 0.06 0.03 97 1 -0.06 -0.05 -0.02 -0.03 -0.02 -0.01 -0.01 0.05 0.04 98 1 -0.06 -0.05 -0.03 -0.03 -0.00 -0.00 -0.01 0.07 0.04 16 17 18 A A A Frequencies -- 79.7833 89.6570 94.5409 Red. masses -- 2.9933 3.4489 2.2418 Frc consts -- 0.0112 0.0163 0.0118 IR Inten -- 1.8582 4.4078 1.9340 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.00 -0.02 0.02 0.04 -0.03 -0.01 0.00 -0.00 2 1 -0.05 -0.01 -0.03 -0.03 -0.01 -0.05 -0.01 -0.01 -0.01 3 8 -0.03 -0.01 -0.02 0.05 0.04 0.01 -0.01 0.00 0.00 4 3 -0.02 -0.02 -0.01 0.04 0.00 0.03 -0.01 -0.01 0.00 5 8 -0.05 -0.00 -0.01 -0.01 -0.09 -0.04 0.01 -0.05 -0.03 6 6 -0.04 -0.01 -0.01 -0.03 -0.07 -0.03 -0.01 -0.04 -0.03 7 8 0.08 -0.09 0.04 0.00 0.04 -0.03 -0.01 -0.04 0.06 8 8 0.00 -0.03 0.02 0.06 0.03 0.03 0.01 0.00 0.00 9 6 0.07 0.01 0.02 0.01 0.03 -0.01 -0.03 -0.01 -0.00 10 1 -0.02 0.01 -0.14 0.02 0.02 0.00 -0.04 -0.01 0.03 11 1 0.11 -0.10 0.09 0.01 0.03 -0.02 -0.06 0.02 -0.03 12 6 0.06 -0.01 0.01 0.00 0.03 -0.03 0.03 0.00 0.06 13 1 0.03 -0.01 -0.05 0.05 0.03 -0.00 -0.11 0.01 -0.01 14 1 0.06 -0.02 0.02 -0.02 0.07 -0.05 0.09 -0.11 0.14 15 6 0.02 -0.00 -0.00 -0.08 0.02 0.08 0.01 -0.00 0.01 16 1 0.03 0.00 0.00 -0.07 0.07 0.15 0.02 -0.00 -0.00 17 1 0.03 0.02 0.01 -0.15 -0.05 0.00 0.01 -0.02 0.01 18 6 -0.03 -0.05 0.03 -0.00 -0.02 0.04 0.00 0.00 0.02 19 1 -0.12 -0.11 0.02 -0.06 -0.04 0.04 -0.02 0.00 0.02 20 1 -0.01 -0.02 0.13 0.02 -0.06 0.11 0.01 -0.00 0.03 21 6 -0.04 0.00 -0.03 0.01 0.08 -0.09 -0.02 0.01 -0.01 22 6 -0.04 -0.00 -0.03 -0.00 0.08 -0.09 -0.02 0.01 -0.01 23 6 -0.04 0.01 -0.00 -0.01 0.01 -0.02 -0.02 0.00 -0.00 24 1 -0.06 0.01 0.00 -0.00 0.01 -0.02 -0.02 0.00 0.00 25 1 -0.05 0.00 -0.01 -0.03 0.03 -0.03 -0.02 0.00 -0.00 26 6 -0.03 0.00 -0.01 0.02 0.03 -0.03 -0.01 0.00 -0.00 27 6 -0.03 0.01 0.01 -0.02 -0.01 -0.00 -0.02 0.00 -0.00 28 1 -0.04 0.01 0.02 -0.05 -0.02 0.01 -0.02 -0.00 -0.00 29 6 -0.03 0.02 0.03 0.01 -0.03 0.01 -0.01 0.00 0.00 30 1 -0.04 0.02 0.04 0.02 -0.04 0.02 -0.02 0.00 0.01 31 1 -0.02 0.02 0.04 0.00 -0.05 0.02 -0.01 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-0.01 0.00 -0.00 87 6 -0.01 -0.05 -0.02 0.02 0.02 0.03 -0.00 -0.02 -0.01 88 1 -0.02 -0.07 -0.04 -0.00 -0.03 -0.04 -0.01 -0.04 -0.02 89 1 0.01 -0.06 -0.01 0.03 -0.03 0.11 0.02 -0.03 0.00 90 1 -0.02 -0.04 -0.02 0.03 0.10 0.04 -0.01 -0.02 -0.01 91 6 0.00 0.01 0.01 0.04 0.11 0.08 0.01 0.02 0.01 92 1 -0.00 0.03 0.01 0.03 0.13 0.06 0.00 0.04 0.02 93 1 -0.00 0.02 0.01 0.04 0.19 0.09 0.00 0.03 0.01 94 1 0.02 -0.00 0.02 0.06 0.06 0.15 0.03 0.01 0.02 95 6 -0.01 -0.03 -0.01 -0.00 -0.08 -0.03 -0.00 -0.01 -0.00 96 1 0.01 -0.04 0.00 0.01 -0.13 0.05 0.02 -0.02 0.01 97 1 -0.02 -0.05 -0.03 -0.02 -0.13 -0.09 -0.01 -0.02 -0.02 98 1 -0.01 -0.01 -0.01 -0.01 -0.07 -0.06 -0.00 0.01 0.00 19 20 21 A A A Frequencies -- 98.3481 110.3893 125.6887 Red. masses -- 3.2288 3.4548 2.8504 Frc consts -- 0.0184 0.0248 0.0265 IR Inten -- 4.3858 3.8927 1.9789 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.04 -0.01 -0.01 0.02 -0.01 0.01 -0.02 2 1 0.04 -0.01 0.04 0.02 -0.05 -0.00 -0.01 0.02 -0.00 3 8 -0.02 -0.04 0.01 -0.02 0.00 0.03 0.01 -0.02 -0.03 4 3 0.02 -0.01 -0.06 -0.03 0.07 0.07 0.02 -0.03 0.04 5 8 0.06 -0.01 -0.06 0.04 -0.08 -0.04 -0.01 0.02 0.02 6 6 0.05 -0.01 -0.04 0.03 -0.07 -0.07 -0.02 0.03 0.00 7 8 0.03 -0.03 -0.02 -0.01 0.12 0.04 -0.00 -0.01 -0.00 8 8 0.12 0.03 -0.02 -0.11 -0.04 0.10 0.07 -0.05 0.12 9 6 0.03 0.02 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 1 -0.00 0.03 0.02 0.07 -0.03 -0.05 -0.00 -0.00 0.01 11 1 0.06 0.03 0.01 -0.07 -0.06 0.02 -0.00 0.01 -0.00 12 6 -0.02 -0.05 -0.02 0.07 0.16 0.04 -0.01 -0.01 -0.00 13 1 -0.05 -0.05 -0.01 0.26 0.16 0.05 -0.01 -0.01 0.00 14 1 -0.01 -0.08 -0.05 0.01 0.33 0.06 -0.00 -0.02 -0.00 15 6 0.02 0.00 0.02 -0.05 0.01 0.06 -0.06 0.06 0.13 16 1 0.07 0.08 0.02 -0.09 -0.04 0.10 -0.11 0.06 0.30 17 1 -0.00 -0.13 -0.02 -0.04 0.14 0.09 -0.15 0.16 0.05 18 6 -0.02 -0.04 0.07 -0.03 -0.02 0.03 0.22 -0.07 -0.13 19 1 -0.17 -0.05 0.05 0.03 -0.06 0.04 0.53 -0.11 -0.09 20 1 0.02 -0.10 0.23 -0.05 0.04 -0.03 0.15 -0.08 -0.43 21 6 -0.03 -0.04 0.08 -0.01 -0.01 0.01 -0.03 -0.00 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-0.03 0.06 0.10 0.02 0.01 -0.03 59 1 -0.01 0.01 -0.00 -0.01 -0.06 0.11 0.00 0.03 -0.03 60 6 0.01 0.03 -0.06 0.01 -0.01 0.01 -0.00 0.01 -0.01 61 1 0.00 0.04 -0.06 0.00 -0.01 0.04 0.00 0.01 -0.00 62 6 -0.01 0.06 -0.08 0.01 0.06 -0.05 0.01 0.00 0.00 63 1 0.01 0.07 -0.12 0.02 0.06 -0.09 -0.00 -0.00 0.02 64 1 -0.05 0.07 -0.08 -0.02 0.10 -0.02 0.02 -0.00 0.00 65 6 -0.02 0.02 -0.02 0.01 0.07 -0.04 0.01 0.02 -0.02 66 1 -0.02 0.02 -0.01 0.01 0.09 -0.08 0.01 0.02 -0.03 67 1 -0.05 0.03 -0.03 0.00 0.13 -0.01 0.02 0.01 -0.02 68 6 0.05 0.02 -0.06 0.04 -0.02 -0.12 -0.02 0.02 -0.00 69 1 0.05 0.01 -0.05 0.04 -0.01 -0.15 -0.02 0.02 -0.01 70 1 0.06 0.03 -0.09 0.05 -0.02 -0.16 -0.02 0.01 0.01 71 6 0.00 0.04 -0.06 0.01 0.06 -0.08 0.00 0.01 -0.00 72 1 -0.01 0.05 -0.07 0.01 0.10 -0.12 0.01 0.00 0.00 73 6 -0.13 0.06 0.13 0.06 -0.04 -0.07 0.00 0.02 0.02 74 6 -0.02 -0.00 -0.02 0.00 -0.03 0.01 0.04 -0.05 -0.04 75 6 0.02 0.03 0.02 0.00 0.01 0.01 -0.01 -0.02 -0.01 76 6 -0.01 -0.02 -0.00 -0.02 -0.05 0.00 -0.00 -0.00 -0.00 77 1 -0.01 0.07 0.04 -0.03 0.05 0.03 0.00 -0.04 -0.01 78 1 0.06 0.04 0.02 0.06 0.02 0.02 -0.03 -0.02 -0.01 79 1 -0.06 -0.02 0.01 0.00 -0.20 0.12 0.01 0.01 -0.01 80 1 0.01 -0.04 -0.03 -0.12 -0.08 -0.16 0.00 0.00 0.01 81 1 -0.33 0.01 0.17 0.21 0.03 -0.11 0.00 0.11 -0.04 82 1 -0.07 0.21 0.28 0.03 -0.17 -0.17 0.02 -0.06 0.03 83 1 -0.05 0.10 -0.17 0.04 -0.04 0.08 -0.05 -0.17 -0.05 84 1 0.09 -0.11 -0.05 -0.06 -0.01 -0.00 0.01 0.05 0.02 85 1 0.02 -0.01 -0.04 0.01 -0.04 -0.09 -0.00 0.03 -0.00 86 6 -0.02 -0.02 0.03 -0.00 -0.01 0.01 -0.03 -0.01 0.02 87 6 -0.01 -0.05 -0.05 -0.00 -0.01 0.00 -0.02 -0.07 -0.04 88 1 -0.02 -0.03 -0.01 -0.00 -0.01 0.01 -0.04 -0.08 -0.03 89 1 0.03 -0.02 -0.12 0.00 -0.01 -0.01 0.04 -0.07 -0.07 90 1 -0.05 -0.14 -0.07 -0.00 -0.03 0.00 -0.05 -0.12 -0.05 91 6 -0.02 -0.04 -0.02 -0.00 -0.01 -0.00 -0.01 0.00 0.01 92 1 -0.02 -0.01 0.04 -0.00 -0.01 0.00 -0.01 0.04 0.05 93 1 -0.06 -0.12 -0.04 -0.00 -0.03 -0.01 -0.04 -0.04 -0.01 94 1 0.02 -0.01 -0.09 0.00 -0.01 -0.02 0.04 0.01 -0.03 95 6 0.03 0.10 0.06 0.00 0.01 0.01 0.00 0.05 0.03 96 1 0.08 0.13 -0.02 0.00 0.02 -0.00 0.06 0.06 -0.00 97 1 0.03 0.12 0.10 -0.00 0.02 0.02 -0.02 0.04 0.04 98 1 0.03 0.13 0.11 0.00 0.02 0.02 -0.00 0.10 0.07 22 23 24 A A A Frequencies -- 129.2913 136.8568 143.9567 Red. masses -- 3.3712 3.6750 3.8547 Frc consts -- 0.0332 0.0406 0.0471 IR Inten -- 0.8114 4.2576 0.7226 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.00 0.03 0.02 -0.02 -0.04 -0.04 0.02 2 1 -0.03 0.05 -0.01 -0.04 0.06 -0.03 -0.03 -0.04 0.02 3 8 -0.01 0.03 -0.01 0.04 -0.01 -0.04 -0.04 -0.02 0.06 4 3 -0.02 -0.02 0.01 0.04 0.04 -0.02 0.05 0.04 -0.03 5 8 -0.01 -0.04 -0.01 -0.01 -0.05 -0.03 -0.02 0.01 -0.05 6 6 -0.04 -0.01 -0.03 -0.05 -0.02 -0.01 -0.02 0.00 -0.00 7 8 -0.01 -0.06 -0.01 0.01 0.14 0.04 0.07 0.16 -0.00 8 8 0.00 0.01 0.05 0.04 -0.01 -0.10 0.11 -0.03 -0.06 9 6 -0.01 -0.03 -0.02 0.02 0.07 0.03 0.08 0.17 0.06 10 1 -0.03 -0.03 -0.04 0.07 0.07 0.07 0.10 0.19 0.23 11 1 -0.00 -0.05 -0.00 -0.02 0.10 -0.00 0.11 0.29 -0.01 12 6 -0.02 -0.04 -0.02 0.06 0.13 0.05 0.05 0.07 0.02 13 1 -0.05 -0.04 -0.04 0.17 0.13 0.07 0.06 0.07 0.10 14 1 -0.00 -0.07 -0.01 0.03 0.23 0.05 0.03 0.07 -0.03 15 6 -0.04 0.04 0.05 0.06 -0.07 -0.09 0.04 -0.05 -0.03 16 1 -0.05 0.04 0.10 0.09 -0.05 -0.16 0.07 -0.01 -0.03 17 1 -0.07 0.06 0.03 0.09 -0.15 -0.07 0.03 -0.12 -0.06 18 6 0.00 -0.00 0.02 -0.03 -0.01 -0.01 0.09 -0.06 -0.08 19 1 0.01 -0.02 0.02 -0.12 0.02 -0.02 0.14 -0.04 -0.07 20 1 -0.00 -0.00 0.01 -0.00 -0.03 0.08 0.08 -0.11 -0.12 21 6 0.07 -0.03 0.03 -0.01 0.00 0.03 0.00 -0.04 -0.02 22 6 0.20 -0.09 0.08 -0.05 -0.04 0.13 0.07 -0.02 -0.07 23 6 -0.03 0.02 -0.01 0.01 0.05 -0.02 -0.06 -0.05 0.02 24 1 -0.04 0.02 -0.00 0.03 0.06 -0.04 -0.10 -0.05 0.05 25 1 -0.04 0.02 -0.02 -0.01 0.09 -0.01 -0.05 -0.08 -0.01 26 6 -0.01 0.01 -0.02 0.03 0.05 -0.04 -0.06 -0.05 0.02 27 6 -0.02 0.02 0.02 -0.02 -0.00 0.00 -0.02 0.01 0.02 28 1 -0.03 0.02 0.03 -0.04 -0.00 0.02 -0.01 0.02 0.01 29 6 -0.01 0.02 0.03 0.02 -0.05 -0.01 -0.06 0.07 0.04 30 1 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0.02 -0.02 -0.00 0.01 0.01 49 1 -0.05 0.01 -0.06 -0.06 0.03 -0.04 0.00 0.03 0.01 50 1 -0.04 0.03 -0.09 -0.06 0.04 -0.04 -0.01 0.02 0.02 51 6 0.01 0.03 -0.04 -0.00 0.01 -0.02 -0.00 -0.00 0.00 52 1 0.02 0.05 -0.05 0.02 0.03 -0.05 -0.00 -0.00 -0.00 53 6 -0.05 -0.01 -0.03 -0.08 0.00 0.00 -0.00 0.02 0.01 54 6 -0.05 -0.02 -0.00 -0.07 -0.02 0.03 -0.01 0.02 0.01 55 1 -0.06 -0.03 -0.01 -0.09 -0.01 0.01 -0.01 0.03 -0.00 56 1 -0.06 -0.04 0.01 -0.09 -0.03 0.07 -0.01 0.03 0.02 57 6 0.02 0.01 -0.00 0.02 -0.01 0.00 -0.00 -0.00 -0.02 58 1 0.04 0.02 0.01 0.05 -0.02 0.00 0.00 -0.02 -0.03 59 1 0.01 0.00 0.00 0.01 0.01 -0.01 0.00 0.01 -0.03 60 6 -0.01 -0.02 0.02 -0.01 -0.04 0.04 -0.00 0.00 -0.00 61 1 0.00 -0.03 0.04 -0.00 -0.05 0.05 -0.00 0.00 -0.01 62 6 0.01 -0.01 0.02 -0.00 -0.06 0.06 -0.01 -0.01 0.01 63 1 -0.01 -0.04 0.04 -0.03 -0.09 0.10 -0.01 -0.01 0.01 64 1 0.05 -0.01 0.03 0.06 -0.07 0.07 -0.00 -0.02 0.00 65 6 0.02 0.05 -0.04 0.01 0.00 -0.01 -0.01 -0.02 0.01 66 1 0.02 0.07 -0.09 0.00 0.02 -0.04 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85 1 -0.08 0.01 -0.04 -0.11 -0.03 -0.01 -0.02 -0.02 0.02 86 6 0.09 -0.04 0.03 -0.02 -0.01 0.07 0.03 -0.03 -0.05 87 6 0.05 0.16 0.10 -0.02 -0.06 -0.02 0.02 0.04 0.01 88 1 0.14 0.28 0.20 -0.02 -0.03 0.04 0.04 0.05 0.00 89 1 -0.11 0.23 0.04 0.03 -0.01 -0.12 -0.05 0.03 0.05 90 1 0.11 0.12 0.11 -0.05 -0.17 -0.04 0.05 0.10 0.03 91 6 -0.02 -0.19 -0.10 -0.02 -0.05 -0.00 -0.00 -0.05 -0.04 92 1 0.00 -0.33 -0.15 -0.03 -0.02 0.06 0.01 -0.11 -0.10 93 1 0.03 -0.23 -0.09 -0.07 -0.16 -0.03 0.04 -0.00 -0.03 94 1 -0.18 -0.12 -0.16 0.02 -0.01 -0.10 -0.08 -0.06 -0.00 95 6 0.04 0.02 0.02 0.03 0.14 0.10 -0.02 -0.12 -0.07 96 1 -0.12 0.09 -0.04 0.08 0.19 -0.01 -0.09 -0.14 -0.02 97 1 0.13 0.13 0.11 0.03 0.18 0.16 0.01 -0.12 -0.09 98 1 0.06 -0.13 -0.01 0.03 0.18 0.16 -0.01 -0.18 -0.13 25 26 27 A A A Frequencies -- 147.8849 162.8533 196.1572 Red. masses -- 2.7205 3.9174 3.5538 Frc consts -- 0.0351 0.0612 0.0806 IR Inten -- 1.3924 0.6870 1.3943 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.03 -0.04 0.07 0.01 0.01 -0.00 2 1 -0.01 -0.01 -0.01 -0.01 -0.02 0.00 0.01 0.03 -0.00 3 8 0.01 0.00 0.01 0.02 -0.02 0.07 -0.02 0.11 0.07 4 3 0.01 0.02 0.02 0.01 -0.02 0.02 0.00 0.01 -0.01 5 8 -0.02 -0.01 0.01 -0.07 0.02 0.01 0.06 -0.05 -0.05 6 6 -0.01 -0.01 -0.01 -0.07 0.02 -0.02 0.01 -0.01 -0.01 7 8 0.12 0.03 -0.10 -0.01 -0.01 0.01 -0.01 -0.01 0.00 8 8 -0.09 0.00 0.05 0.01 0.00 -0.02 -0.01 -0.00 0.01 9 6 0.12 0.18 0.05 -0.02 -0.02 -0.01 -0.01 -0.01 -0.01 10 1 0.05 0.24 0.28 -0.01 -0.03 -0.03 -0.00 -0.02 -0.03 11 1 0.26 0.38 -0.03 -0.03 -0.04 -0.00 -0.02 -0.03 0.00 12 6 -0.05 -0.14 -0.08 -0.00 0.01 0.00 -0.00 -0.00 0.00 13 1 -0.27 -0.14 0.02 0.01 0.01 -0.01 0.00 -0.00 -0.00 14 1 -0.00 -0.35 -0.18 -0.00 0.02 0.02 -0.00 0.00 0.01 15 6 -0.06 0.02 0.03 0.00 -0.01 -0.01 -0.01 0.01 0.01 16 1 -0.10 -0.02 0.06 0.01 -0.00 -0.02 -0.01 0.00 0.02 17 1 -0.06 0.11 0.04 0.00 -0.01 -0.01 -0.01 0.02 0.01 18 6 -0.06 0.03 0.04 0.01 0.00 -0.01 -0.01 -0.00 0.01 19 1 -0.06 0.01 0.04 0.02 0.01 -0.01 -0.01 -0.01 0.01 20 1 -0.06 0.07 0.03 0.01 -0.00 -0.02 -0.01 0.00 0.01 21 6 -0.00 0.00 0.00 0.01 -0.00 0.03 0.09 0.04 -0.02 22 6 -0.03 -0.00 0.03 -0.01 0.03 -0.02 -0.02 0.03 0.04 23 6 0.01 -0.00 -0.00 0.10 -0.10 0.05 -0.10 -0.12 -0.05 24 1 0.02 -0.00 -0.00 0.13 -0.13 0.07 -0.18 -0.15 0.03 25 1 0.01 -0.00 -0.00 0.14 -0.14 0.06 -0.11 -0.18 -0.14 26 6 0.01 -0.00 -0.00 0.05 -0.06 0.10 -0.07 -0.09 -0.05 27 6 0.01 -0.01 -0.00 0.10 -0.08 -0.03 -0.01 -0.02 -0.02 28 1 0.01 -0.01 -0.01 0.13 -0.10 -0.07 -0.00 0.00 -0.00 29 6 0.01 -0.01 -0.01 0.07 -0.06 -0.05 -0.04 0.08 0.06 30 1 0.02 -0.01 -0.01 0.11 -0.09 -0.04 -0.19 0.13 0.09 31 1 0.01 -0.01 -0.01 0.04 -0.05 -0.11 0.06 0.17 0.14 32 6 0.01 -0.00 -0.00 0.04 -0.04 0.12 -0.10 -0.07 -0.07 33 1 0.01 -0.00 -0.00 0.01 0.01 0.17 -0.13 -0.14 -0.10 34 1 0.01 -0.00 -0.00 0.07 -0.09 0.15 -0.16 -0.01 -0.09 35 6 0.01 -0.01 -0.00 0.01 -0.01 0.03 -0.03 -0.00 -0.01 36 1 0.01 -0.01 -0.00 -0.02 0.02 0.02 -0.04 0.03 0.02 37 6 0.01 -0.01 -0.00 -0.05 0.04 0.01 0.07 -0.05 -0.02 38 1 0.01 -0.01 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-0.14 0.01 0.04 -0.01 0.04 0.02 57 6 -0.00 -0.01 0.02 0.02 0.04 -0.06 0.01 0.01 -0.04 58 1 0.00 0.01 0.04 0.08 0.03 -0.06 0.02 -0.02 -0.06 59 1 -0.01 -0.02 0.04 0.01 0.07 -0.08 0.01 0.04 -0.06 60 6 -0.01 -0.01 0.02 -0.02 0.00 0.00 -0.00 0.01 -0.01 61 1 -0.00 -0.02 0.03 -0.01 -0.02 0.03 -0.00 0.02 -0.02 62 6 0.00 -0.00 0.01 0.00 -0.03 0.04 0.00 -0.01 0.01 63 1 -0.00 -0.01 0.01 -0.04 -0.07 0.10 -0.00 -0.01 0.03 64 1 0.01 0.00 0.02 0.09 -0.05 0.05 0.02 -0.02 0.01 65 6 0.01 0.02 -0.01 0.03 0.08 -0.09 -0.00 -0.02 0.01 66 1 0.01 0.03 -0.04 0.02 0.12 -0.16 -0.00 -0.03 0.03 67 1 0.02 0.03 0.00 0.11 0.10 -0.06 -0.01 -0.03 -0.00 68 6 -0.01 -0.01 -0.02 -0.12 0.03 -0.04 -0.01 0.01 0.02 69 1 -0.02 -0.00 -0.04 -0.15 0.07 -0.08 -0.02 0.02 0.03 70 1 -0.02 -0.02 -0.02 -0.16 -0.03 -0.02 -0.02 0.00 0.03 71 6 -0.00 0.00 -0.01 -0.02 0.02 -0.03 -0.00 -0.01 0.02 72 1 0.00 0.01 -0.02 -0.01 0.01 -0.01 0.00 -0.02 0.03 73 6 0.03 -0.02 -0.04 0.00 -0.00 -0.00 0.00 0.00 0.00 74 6 -0.01 0.01 0.02 0.00 0.00 -0.00 -0.00 0.00 0.00 75 6 0.02 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 76 6 -0.00 0.01 -0.02 0.00 0.01 0.00 0.00 -0.00 -0.00 77 1 0.08 -0.17 0.10 -0.01 0.01 -0.02 -0.01 0.01 -0.01 78 1 -0.13 -0.03 -0.11 0.01 0.00 0.01 0.01 0.00 0.01 79 1 -0.05 0.12 -0.09 0.01 0.00 -0.00 0.00 -0.00 -0.00 80 1 0.07 0.03 0.10 -0.00 0.01 0.00 0.00 -0.00 -0.00 81 1 0.14 0.02 -0.07 -0.00 -0.01 0.00 0.01 0.01 -0.00 82 1 0.01 -0.11 -0.11 0.00 0.00 0.00 -0.00 -0.01 -0.00 83 1 0.03 0.02 0.07 -0.00 -0.01 0.00 0.00 0.01 0.00 84 1 -0.04 0.02 0.01 0.00 0.01 0.01 -0.00 -0.01 -0.00 85 1 -0.00 -0.00 -0.02 -0.02 0.01 -0.01 -0.04 -0.04 0.01 86 6 -0.01 -0.00 0.02 -0.00 0.03 -0.00 -0.02 0.05 0.05 87 6 -0.01 -0.03 -0.01 0.00 0.02 0.01 -0.01 0.02 0.02 88 1 -0.02 -0.04 -0.00 -0.01 -0.01 -0.02 -0.02 0.01 0.03 89 1 0.02 -0.03 -0.03 0.01 -0.00 0.04 0.02 0.02 0.01 90 1 -0.02 -0.06 -0.02 0.00 0.05 0.01 -0.02 -0.01 0.02 91 6 -0.00 0.00 0.01 0.02 0.06 0.03 0.01 0.08 0.07 92 1 -0.01 0.02 0.03 0.01 0.09 0.04 -0.00 0.14 0.12 93 1 -0.02 -0.02 0.00 0.01 0.09 0.03 -0.04 0.06 0.05 94 1 0.02 0.01 -0.01 0.04 0.04 0.06 0.08 0.07 0.05 95 6 0.00 0.04 0.02 -0.00 -0.00 -0.01 0.02 0.13 0.07 96 1 0.03 0.04 0.00 0.01 -0.02 0.02 0.08 0.15 0.01 97 1 -0.01 0.04 0.03 -0.02 -0.02 -0.03 0.00 0.14 0.10 98 1 -0.00 0.06 0.04 -0.01 0.01 -0.01 0.01 0.18 0.12 28 29 30 A A A Frequencies -- 199.2678 232.7123 240.5013 Red. masses -- 4.6416 1.0157 5.1283 Frc consts -- 0.1086 0.0324 0.1748 IR Inten -- 14.8590 0.0515 4.2752 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.01 0.00 0.00 -0.00 0.06 -0.04 0.09 2 1 -0.04 -0.04 -0.00 -0.00 -0.00 -0.00 0.04 0.04 0.15 3 8 0.03 0.01 0.07 -0.00 0.00 0.00 0.14 -0.08 0.19 4 3 0.02 -0.04 0.07 0.00 0.00 -0.00 0.15 -0.12 0.18 5 8 -0.18 0.20 0.23 -0.00 0.00 -0.00 0.17 -0.10 0.16 6 6 0.00 0.06 0.05 -0.00 0.00 -0.00 0.05 -0.00 0.06 7 8 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.02 -0.00 8 8 0.04 0.01 -0.08 0.00 0.00 -0.00 -0.01 0.02 -0.03 9 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 10 1 -0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.02 0.00 0.00 11 1 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 12 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 13 1 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.01 -0.00 -0.02 14 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.02 -0.00 15 6 0.06 -0.04 -0.07 0.00 0.00 -0.00 -0.02 -0.00 -0.02 16 1 0.11 -0.00 -0.14 0.00 0.00 -0.00 -0.03 -0.02 -0.02 17 1 0.09 -0.14 -0.05 0.00 -0.00 -0.00 -0.02 0.01 -0.03 18 6 0.03 0.01 -0.05 -0.00 -0.00 -0.00 -0.05 0.02 0.03 19 1 0.04 0.04 -0.05 0.00 -0.00 -0.00 -0.12 0.03 0.02 20 1 0.03 -0.02 -0.05 0.00 -0.00 -0.00 -0.03 0.02 0.10 21 6 0.03 0.02 -0.01 0.00 0.00 -0.00 0.10 -0.08 0.07 22 6 -0.00 0.01 0.02 -0.00 0.00 0.00 -0.01 -0.01 -0.01 23 6 -0.04 -0.02 -0.02 0.00 -0.00 0.00 -0.04 0.02 -0.01 24 1 -0.06 -0.02 -0.00 -0.00 -0.00 0.00 -0.06 0.04 -0.01 25 1 -0.05 -0.03 -0.05 0.00 -0.00 -0.00 -0.06 0.04 -0.03 26 6 -0.02 -0.01 -0.03 0.00 -0.00 0.00 -0.01 0.01 -0.03 27 6 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.05 0.03 0.02 28 1 -0.02 0.01 0.01 0.00 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-- 0.1776 0.1877 0.1140 IR Inten -- 10.0212 6.5744 13.2552 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.09 -0.06 0.01 0.05 -0.07 0.02 0.01 -0.03 2 1 0.02 -0.03 -0.13 0.18 0.13 -0.03 0.05 0.05 -0.02 3 8 0.02 0.27 0.13 -0.11 0.10 -0.23 -0.01 0.01 -0.09 4 3 0.05 0.02 0.02 -0.09 0.02 0.01 0.05 -0.01 -0.08 5 8 -0.03 0.02 -0.01 0.23 -0.04 0.16 0.05 0.03 0.03 6 6 0.02 -0.01 -0.01 0.12 0.05 0.04 0.04 0.04 0.01 7 8 -0.01 -0.01 0.00 0.01 0.00 -0.01 -0.01 -0.00 0.01 8 8 0.00 0.00 -0.00 -0.08 -0.02 0.04 0.17 0.04 -0.09 9 6 -0.01 -0.03 -0.02 0.01 0.02 0.01 -0.01 -0.00 0.00 10 1 -0.00 -0.04 -0.06 0.00 0.03 0.04 -0.01 -0.00 0.00 11 1 -0.03 -0.06 0.00 0.03 0.05 -0.00 -0.01 -0.00 0.00 12 6 -0.01 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 13 1 -0.03 -0.01 0.01 -0.00 -0.01 -0.00 0.03 0.01 -0.01 14 1 -0.01 -0.03 0.00 -0.00 -0.01 -0.01 0.00 0.03 0.01 15 6 0.00 0.00 -0.00 0.10 -0.03 -0.02 -0.13 0.04 0.02 16 1 0.01 0.01 -0.01 0.20 0.03 -0.22 -0.29 -0.05 0.34 17 1 0.00 -0.01 -0.00 0.25 -0.16 0.12 -0.38 0.21 -0.21 18 6 -0.00 0.00 0.00 0.02 0.01 -0.04 -0.02 -0.03 0.06 19 1 -0.00 0.00 0.00 0.12 -0.01 -0.03 -0.20 0.01 0.04 20 1 0.00 -0.00 0.00 -0.01 0.06 -0.15 0.04 -0.13 0.25 21 6 0.12 0.11 -0.22 0.02 -0.02 0.02 0.02 -0.01 0.00 22 6 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 23 6 0.01 0.01 0.02 -0.02 -0.02 0.01 -0.02 -0.01 0.01 24 1 0.01 0.01 0.02 -0.03 -0.03 0.04 -0.03 -0.03 0.03 25 1 0.01 0.01 0.03 -0.03 -0.03 -0.01 -0.04 -0.02 -0.02 26 6 0.01 -0.00 0.01 0.00 -0.01 0.01 0.00 0.00 -0.00 27 6 0.01 0.01 0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.01 28 1 0.01 0.00 0.01 -0.00 -0.00 0.01 -0.01 -0.00 0.01 29 6 0.02 -0.01 -0.00 -0.01 0.01 0.01 -0.02 0.01 0.02 30 1 0.06 -0.02 -0.01 -0.02 0.01 0.01 -0.04 0.02 0.02 31 1 -0.01 -0.04 -0.02 -0.01 0.01 0.02 -0.00 0.02 0.04 32 6 0.04 0.00 0.05 0.00 -0.00 0.02 0.00 0.00 0.01 33 1 0.06 0.06 0.08 0.00 0.01 0.03 -0.00 0.01 0.01 34 1 0.05 -0.05 0.10 0.01 -0.02 0.04 -0.00 -0.00 0.01 35 6 0.01 0.01 0.02 -0.01 0.00 0.01 -0.01 0.00 0.01 36 1 0.01 0.01 0.02 -0.01 -0.00 0.00 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-0.00 -0.00 55 1 -0.01 0.00 0.00 -0.06 0.00 -0.01 0.00 -0.01 0.00 56 1 -0.00 0.00 0.01 -0.03 0.02 0.02 0.00 -0.01 -0.00 57 6 0.00 -0.00 0.01 -0.02 -0.01 0.03 -0.02 -0.01 0.04 58 1 0.00 -0.01 0.00 -0.04 0.02 0.05 -0.04 0.03 0.06 59 1 0.01 0.00 0.00 -0.02 -0.04 0.06 -0.02 -0.05 0.07 60 6 0.00 -0.00 0.01 -0.01 -0.01 0.01 -0.00 -0.01 0.00 61 1 0.00 -0.00 0.01 -0.01 -0.01 0.00 -0.01 -0.00 -0.01 62 6 0.00 -0.00 0.01 0.01 -0.06 0.06 -0.00 -0.03 0.02 63 1 0.00 -0.01 0.01 -0.04 -0.10 0.15 -0.02 -0.04 0.06 64 1 0.00 -0.01 0.01 0.11 -0.10 0.06 0.04 -0.05 0.02 65 6 -0.01 -0.01 0.02 0.04 0.06 -0.03 0.02 0.02 -0.01 66 1 -0.01 -0.02 0.04 0.04 0.10 -0.15 0.02 0.05 -0.07 67 1 -0.02 -0.02 0.01 0.12 0.13 0.04 0.06 0.06 0.02 68 6 0.01 -0.00 0.01 -0.08 -0.02 -0.02 -0.03 -0.01 -0.00 69 1 0.02 -0.01 0.01 -0.15 0.05 -0.04 -0.07 0.02 0.00 70 1 0.01 0.01 0.02 -0.13 -0.12 -0.04 -0.05 -0.06 -0.01 71 6 0.00 -0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.01 72 1 0.00 -0.00 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.01 73 6 -0.01 0.00 0.01 -0.04 0.02 0.05 0.06 -0.03 -0.06 74 6 -0.00 0.00 0.00 0.01 -0.00 -0.03 -0.03 -0.01 0.04 75 6 -0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.00 -0.00 76 6 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 77 1 -0.01 0.02 -0.02 0.00 -0.01 0.02 -0.00 0.00 -0.00 78 1 0.02 0.00 0.02 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 79 1 -0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.01 80 1 0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.01 -0.00 -0.01 81 1 -0.01 0.00 0.01 -0.20 -0.03 0.08 0.25 0.04 -0.10 82 1 -0.01 0.01 0.01 -0.01 0.17 0.15 0.01 -0.22 -0.19 83 1 -0.01 0.00 -0.00 -0.01 0.04 -0.11 -0.00 -0.06 0.14 84 1 -0.00 0.00 0.00 0.08 -0.03 -0.02 -0.12 0.03 0.03 85 1 0.08 -0.04 0.02 0.13 0.08 0.02 0.05 0.04 0.01 86 6 -0.04 -0.07 0.01 -0.01 0.00 -0.01 -0.00 0.00 -0.00 87 6 -0.02 -0.20 -0.07 -0.01 -0.01 -0.02 -0.00 -0.01 -0.01 88 1 -0.09 -0.23 -0.03 -0.00 -0.03 -0.06 -0.00 -0.03 -0.05 89 1 0.12 -0.18 -0.17 0.01 -0.02 -0.00 0.02 -0.03 0.04 90 1 -0.06 -0.35 -0.10 -0.02 0.02 -0.03 -0.01 0.04 -0.01 91 6 -0.09 -0.16 -0.08 0.00 0.01 -0.00 -0.00 0.00 0.00 92 1 -0.08 -0.21 0.01 -0.00 0.02 -0.01 -0.00 -0.01 -0.02 93 1 -0.16 -0.31 -0.11 0.01 0.02 -0.00 0.01 0.02 0.01 94 1 -0.10 -0.08 -0.22 0.00 0.00 0.01 -0.02 -0.00 0.02 95 6 -0.03 -0.05 0.01 -0.02 -0.02 -0.02 -0.00 0.00 -0.00 96 1 -0.05 -0.04 -0.00 0.00 -0.05 0.01 0.02 -0.00 0.00 97 1 -0.02 -0.03 0.02 -0.04 -0.05 -0.04 -0.03 -0.01 -0.01 98 1 -0.03 -0.07 0.01 -0.02 0.00 -0.03 -0.01 0.03 -0.00 34 35 36 A A A Frequencies -- 288.8220 290.5148 307.1461 Red. masses -- 1.0606 1.0523 2.9242 Frc consts -- 0.0521 0.0523 0.1625 IR Inten -- 0.1270 0.0639 1.7212 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.06 2 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.03 0.02 0.07 3 8 -0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.04 0.04 0.07 4 3 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.03 0.17 -0.11 5 8 -0.01 0.00 -0.01 -0.00 0.00 -0.00 0.02 0.07 -0.11 6 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 0.05 -0.02 7 8 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.13 -0.02 8 8 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 9 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.09 -0.04 10 1 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.18 -0.16 -0.23 11 1 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.09 -0.27 0.05 12 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.05 -0.07 0.03 13 1 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.24 -0.07 0.17 14 1 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.01 -0.27 -0.03 15 6 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 16 1 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.01 0.01 0.01 17 1 0.02 -0.01 0.01 -0.01 0.00 -0.00 0.01 0.00 0.01 18 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 -0.01 19 1 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.03 -0.01 -0.00 20 1 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.01 -0.01 -0.03 21 6 0.01 -0.00 0.01 0.00 -0.00 0.00 0.07 -0.06 0.10 22 6 0.01 -0.01 0.01 0.01 -0.00 -0.00 0.01 -0.01 0.02 23 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.05 0.02 0.00 24 1 0.01 0.00 -0.00 0.00 0.00 -0.00 0.09 0.05 -0.05 25 1 0.01 0.00 0.00 0.00 0.00 0.00 0.08 0.04 0.07 26 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.02 27 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.02 -0.01 -0.02 28 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.02 -0.02 -0.03 29 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.00 -0.01 30 1 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.02 -0.02 0.01 31 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.01 -0.03 32 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.03 -0.01 -0.03 33 1 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.06 -0.08 -0.06 34 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.06 0.05 -0.08 35 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 0.00 36 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.03 0.01 37 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.07 -0.02 0.00 38 1 0.01 -0.00 0.00 -0.00 0.00 0.00 0.10 -0.06 0.10 39 1 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.15 -0.06 -0.07 40 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.03 -0.02 41 1 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.02 0.01 -0.07 42 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.03 0.07 -0.01 43 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.05 0.01 0.00 44 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.10 0.08 0.03 45 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.10 -0.07 0.03 46 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.02 -0.02 47 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.03 -0.03 48 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.05 -0.02 49 1 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.09 -0.08 -0.03 50 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.06 -0.12 -0.04 51 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.03 0.01 52 1 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.03 -0.03 0.01 53 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 0.02 0.01 54 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 0.01 0.01 55 1 0.01 -0.00 0.00 -0.01 0.00 -0.01 0.02 0.01 0.01 56 1 0.00 -0.01 -0.00 -0.00 0.01 0.01 0.02 0.01 0.00 57 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 0.06 58 1 -0.00 0.00 0.01 0.00 0.00 0.00 -0.08 0.05 0.10 59 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.05 -0.10 0.12 60 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.01 0.00 61 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.04 62 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.06 0.04 63 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.04 -0.09 0.11 64 1 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.07 -0.10 0.03 65 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 0.03 -0.02 66 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 0.07 -0.13 67 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.10 0.09 0.04 68 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.05 -0.02 0.01 69 1 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.12 0.04 0.03 70 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.08 -0.08 -0.02 71 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.03 0.01 72 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.03 -0.04 0.01 73 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 74 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 75 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 76 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 77 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 0.09 -0.01 78 1 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.02 0.09 79 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.06 -0.03 80 1 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.01 0.06 81 1 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 -0.00 82 1 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 0.01 83 1 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.01 -0.01 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 -0.00 -0.00 -0.00 -0.00 0.00 0.02 0.01 86 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 87 6 -0.00 -0.00 0.00 -0.00 0.04 0.02 -0.00 -0.01 -0.05 88 1 0.02 -0.22 -0.40 0.02 0.09 0.08 0.00 -0.01 -0.05 89 1 0.07 -0.24 0.39 -0.06 0.08 -0.01 0.03 0.00 -0.10 90 1 -0.08 0.45 0.02 0.02 0.01 0.03 -0.05 -0.06 -0.07 91 6 -0.02 -0.03 -0.03 0.00 -0.01 -0.02 0.01 0.03 0.01 92 1 -0.00 -0.14 -0.19 -0.02 0.19 0.36 0.01 0.05 0.01 93 1 0.11 0.06 0.02 -0.30 -0.30 -0.13 0.01 0.04 0.01 94 1 -0.19 -0.04 0.06 0.33 0.07 -0.30 0.04 0.01 0.03 95 6 0.01 0.03 0.01 -0.01 -0.03 -0.01 -0.04 -0.04 -0.02 96 1 0.29 -0.05 0.05 0.32 -0.16 0.10 -0.10 -0.05 0.02 97 1 -0.19 -0.14 -0.05 -0.26 -0.27 -0.12 -0.04 -0.04 -0.03 98 1 -0.04 0.32 0.04 -0.07 0.32 -0.01 -0.04 -0.07 -0.08 37 38 39 A A A Frequencies -- 316.4169 319.0994 326.2402 Red. masses -- 2.0001 2.7561 2.0178 Frc consts -- 0.1180 0.1653 0.1265 IR Inten -- 0.1830 5.8869 0.0158 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.00 0.03 -0.01 -0.05 -0.00 -0.00 -0.01 2 1 -0.00 0.01 0.00 0.00 -0.06 -0.06 0.01 -0.03 -0.02 3 8 0.02 -0.01 -0.00 0.10 -0.11 -0.04 0.01 -0.02 -0.00 4 3 0.01 0.02 0.01 0.06 0.06 0.07 0.01 -0.01 0.01 5 8 0.00 0.00 -0.00 -0.00 -0.01 0.03 0.00 0.00 0.01 6 6 -0.00 0.00 0.00 0.03 -0.03 -0.00 0.02 -0.01 0.00 7 8 0.00 0.04 -0.01 0.00 0.16 -0.03 -0.00 0.00 -0.00 8 8 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 9 6 0.01 -0.02 -0.01 0.03 -0.10 -0.05 0.00 -0.00 -0.00 10 1 0.05 -0.04 -0.06 0.21 -0.17 -0.26 0.00 -0.00 -0.00 11 1 -0.02 -0.07 0.01 -0.10 -0.31 0.05 -0.00 -0.00 0.00 12 6 -0.01 -0.02 0.01 -0.06 -0.08 0.04 -0.00 -0.00 -0.00 13 1 -0.06 -0.02 0.05 -0.29 -0.09 0.21 -0.00 -0.00 0.00 14 1 0.00 -0.07 -0.01 0.01 -0.31 -0.04 -0.00 -0.00 -0.00 15 6 0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.00 16 1 0.00 -0.00 -0.01 0.02 -0.01 -0.03 0.00 -0.00 -0.00 17 1 0.01 -0.00 0.00 0.02 -0.02 0.00 0.00 -0.00 0.00 18 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 19 1 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 0.01 -0.01 -0.00 0.00 0.00 21 6 0.01 -0.00 0.00 -0.06 0.05 -0.09 -0.02 0.02 -0.03 22 6 0.00 -0.00 0.00 -0.02 0.01 -0.03 -0.01 0.00 -0.01 23 6 -0.07 -0.07 -0.01 -0.04 -0.01 0.00 0.05 0.07 0.01 24 1 -0.19 -0.12 0.11 -0.06 -0.04 0.04 0.18 0.12 -0.11 25 1 -0.08 -0.18 -0.16 -0.09 -0.00 -0.05 0.06 0.18 0.15 26 6 0.00 0.00 -0.01 0.02 0.02 -0.02 0.00 -0.00 -0.00 27 6 0.02 0.04 0.01 -0.04 -0.00 0.02 -0.03 -0.04 -0.00 28 1 0.06 0.08 0.02 -0.04 -0.00 0.03 -0.06 -0.08 -0.01 29 6 -0.00 0.04 -0.04 -0.04 0.02 0.05 -0.01 -0.04 0.05 30 1 -0.01 0.08 -0.07 -0.09 0.04 0.05 -0.02 -0.06 0.08 31 1 -0.00 0.03 -0.02 -0.00 0.04 0.09 -0.00 -0.02 0.04 32 6 0.05 0.02 0.08 0.01 0.02 -0.01 -0.05 -0.01 -0.07 33 1 0.07 0.19 0.18 0.01 0.02 -0.01 -0.07 -0.15 -0.17 34 1 0.16 -0.13 0.17 0.01 0.01 -0.00 -0.15 0.11 -0.15 35 6 -0.03 -0.00 -0.04 -0.01 -0.00 0.01 0.02 0.00 0.04 36 1 -0.05 -0.02 -0.09 0.02 -0.04 0.00 0.05 0.01 0.08 37 6 -0.05 -0.04 -0.01 -0.07 0.03 0.00 0.03 0.04 0.01 38 1 -0.04 -0.02 -0.02 -0.11 0.06 -0.09 0.02 0.03 0.00 39 1 -0.09 -0.08 0.00 -0.13 0.08 0.07 0.06 0.08 0.01 40 6 0.01 0.05 -0.07 -0.01 -0.02 0.04 -0.01 -0.07 0.07 41 1 -0.12 0.14 -0.13 0.04 -0.01 0.11 0.13 -0.15 0.16 42 1 0.16 0.10 -0.14 -0.07 -0.07 0.05 -0.17 -0.13 0.14 43 6 0.03 0.00 0.05 0.02 -0.00 -0.01 -0.03 -0.01 -0.05 44 1 0.07 0.00 0.09 0.07 -0.08 -0.05 -0.04 -0.03 -0.09 45 1 0.03 0.01 0.03 0.07 0.08 -0.04 -0.01 0.00 -0.04 46 6 -0.00 -0.04 0.04 -0.02 -0.01 0.01 0.00 0.03 -0.04 47 1 -0.01 -0.07 0.08 -0.03 -0.01 0.02 0.01 0.06 -0.07 48 6 -0.02 -0.07 -0.06 0.02 0.03 0.04 -0.01 -0.08 -0.05 49 1 -0.16 -0.18 -0.04 0.10 0.08 0.05 -0.16 -0.20 -0.02 50 1 0.07 -0.12 -0.20 -0.04 0.07 0.11 0.08 -0.13 -0.19 51 6 0.01 0.04 0.03 -0.01 -0.01 0.00 0.01 0.04 0.04 52 1 0.02 0.08 0.05 -0.02 -0.03 0.00 0.01 0.07 0.08 53 6 -0.00 0.00 0.00 0.01 -0.02 -0.01 0.01 -0.00 0.00 54 6 -0.06 0.05 0.02 0.00 -0.01 -0.01 -0.07 0.08 0.03 55 1 -0.17 0.13 -0.08 0.00 -0.04 0.02 -0.22 0.16 -0.10 56 1 -0.10 0.10 0.19 0.02 0.01 -0.03 -0.10 0.16 0.22 57 6 0.05 0.00 0.02 -0.01 0.00 -0.05 0.05 0.01 -0.00 58 1 0.04 0.01 0.02 0.01 -0.06 -0.08 0.04 -0.02 -0.03 59 1 0.10 0.00 0.04 -0.01 0.06 -0.10 0.11 0.05 -0.01 60 6 0.04 -0.04 -0.01 -0.02 0.02 0.01 0.03 -0.02 -0.02 61 1 0.07 -0.07 -0.02 -0.03 0.03 0.02 0.07 -0.05 -0.03 62 6 -0.02 -0.05 -0.03 0.02 0.01 0.03 -0.01 -0.05 -0.02 63 1 -0.03 -0.08 -0.07 -0.00 0.00 0.07 -0.03 -0.10 -0.03 64 1 -0.01 -0.03 -0.02 0.06 0.00 0.04 0.03 -0.04 -0.01 65 6 -0.04 0.04 0.01 0.00 -0.01 0.00 -0.04 0.05 0.02 66 1 -0.07 0.07 0.02 0.02 -0.04 0.02 -0.07 0.08 0.02 67 1 -0.02 0.03 0.01 -0.03 -0.00 0.00 -0.03 0.04 0.02 68 6 0.08 0.01 0.03 -0.03 -0.01 -0.03 0.08 0.01 0.02 69 1 0.19 -0.12 0.11 -0.07 0.05 -0.07 0.17 -0.10 0.10 70 1 0.18 0.17 0.02 -0.06 -0.07 -0.04 0.17 0.15 -0.00 71 6 -0.05 -0.01 -0.02 0.02 0.02 -0.00 -0.05 0.00 -0.02 72 1 -0.10 -0.02 -0.03 0.04 0.03 -0.01 -0.10 0.00 -0.04 73 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 74 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 75 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.00 0.00 0.00 76 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 77 1 -0.01 0.02 -0.00 -0.03 0.09 -0.01 -0.00 0.00 0.00 78 1 0.02 0.01 0.02 0.09 0.02 0.10 0.00 0.00 0.00 79 1 0.00 0.01 -0.01 -0.00 0.06 -0.03 -0.00 -0.00 -0.00 80 1 0.02 0.00 0.02 0.08 0.01 0.07 -0.00 -0.00 -0.00 81 1 -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 0.00 0.01 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 0.01 -0.00 0.07 -0.02 -0.00 0.03 -0.01 0.01 86 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 87 6 -0.00 -0.00 -0.00 0.00 0.01 0.06 -0.00 0.00 0.02 88 1 -0.00 -0.00 -0.01 -0.01 0.02 0.08 -0.01 0.00 0.03 89 1 0.00 -0.00 -0.00 -0.04 0.01 0.08 -0.02 0.00 0.03 90 1 -0.00 -0.00 -0.00 0.06 0.03 0.08 0.02 0.01 0.03 91 6 -0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.00 -0.00 -0.00 92 1 0.00 -0.00 -0.01 -0.01 -0.04 -0.01 -0.00 -0.02 -0.02 93 1 0.01 0.02 0.01 -0.01 -0.03 -0.01 0.01 -0.00 -0.00 94 1 -0.01 -0.00 0.02 -0.03 -0.01 -0.02 -0.02 -0.00 -0.00 95 6 -0.00 0.00 -0.00 0.05 0.03 0.02 0.02 0.01 0.01 96 1 -0.01 0.01 -0.00 0.09 0.05 -0.02 0.03 0.02 -0.01 97 1 0.00 0.01 0.00 0.07 0.05 0.02 0.04 0.02 0.01 98 1 -0.00 -0.00 -0.00 0.05 0.05 0.09 0.02 0.01 0.03 40 41 42 A A A Frequencies -- 331.7284 339.1582 347.3394 Red. masses -- 2.3323 3.2033 2.7313 Frc consts -- 0.1512 0.2171 0.1941 IR Inten -- 5.8471 6.7706 0.5731 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.01 -0.07 0.00 0.01 0.04 -0.02 -0.02 2 1 0.04 -0.13 -0.03 0.01 0.01 -0.01 0.01 -0.01 -0.02 3 8 -0.02 -0.01 0.05 -0.14 0.10 -0.01 0.03 -0.01 -0.05 4 3 -0.01 0.00 -0.03 -0.08 0.00 0.08 0.00 0.02 -0.02 5 8 -0.01 0.05 -0.02 0.02 -0.06 0.15 -0.07 0.04 -0.02 6 6 0.08 -0.03 -0.01 -0.01 -0.03 0.01 0.01 -0.02 -0.04 7 8 -0.00 -0.05 0.01 0.01 0.10 -0.02 -0.00 -0.02 0.00 8 8 0.00 0.00 0.00 0.08 0.01 -0.05 -0.01 -0.00 0.01 9 6 -0.01 0.02 0.01 0.03 -0.03 -0.02 -0.00 0.00 0.00 10 1 -0.06 0.04 0.07 0.12 -0.07 -0.10 -0.02 0.01 0.02 11 1 0.02 0.08 -0.01 -0.03 -0.13 0.03 0.01 0.02 -0.00 12 6 0.01 0.02 -0.01 -0.02 -0.03 0.02 0.00 0.01 -0.00 13 1 0.08 0.02 -0.06 -0.14 -0.04 0.12 0.02 0.01 -0.02 14 1 -0.00 0.08 0.01 0.01 -0.15 -0.02 -0.00 0.02 0.00 15 6 -0.00 0.00 0.00 -0.02 -0.00 -0.01 0.00 -0.00 0.00 16 1 -0.00 0.00 0.01 -0.06 -0.02 0.07 0.01 0.00 -0.01 17 1 -0.01 0.01 0.00 -0.10 0.02 -0.08 0.01 -0.01 0.01 18 6 0.00 -0.00 0.00 0.01 -0.02 0.01 0.00 0.00 -0.00 19 1 0.00 0.00 0.00 -0.06 0.00 -0.00 0.01 0.00 -0.00 20 1 0.00 -0.00 -0.00 0.03 -0.06 0.07 -0.00 0.01 -0.01 21 6 -0.07 0.04 -0.07 -0.04 -0.00 0.02 0.14 -0.07 0.03 22 6 -0.03 0.01 -0.03 -0.02 -0.00 0.01 0.10 -0.05 0.03 23 6 0.01 -0.02 0.01 0.04 0.02 0.00 -0.01 0.02 0.00 24 1 -0.01 -0.01 0.01 0.07 0.07 -0.06 -0.02 0.04 -0.01 25 1 0.03 -0.04 0.01 0.11 0.02 0.09 -0.02 0.04 0.01 26 6 -0.00 -0.02 0.02 -0.04 -0.04 0.02 0.01 -0.01 -0.03 27 6 0.02 0.01 -0.01 0.03 0.00 -0.02 -0.02 0.01 0.03 28 1 0.05 0.02 -0.02 0.04 0.01 -0.03 -0.03 0.01 0.03 29 6 0.00 0.01 -0.04 0.04 -0.04 -0.07 -0.01 0.00 0.02 30 1 0.04 -0.01 -0.05 0.16 -0.10 -0.09 -0.01 0.00 0.01 31 1 -0.02 -0.00 -0.08 -0.05 -0.09 -0.17 -0.02 -0.01 0.03 32 6 -0.02 -0.00 0.03 -0.04 -0.03 0.03 0.01 0.01 0.00 33 1 -0.03 0.03 0.07 -0.04 -0.01 0.04 0.02 0.03 0.01 34 1 0.01 -0.03 0.05 -0.05 -0.04 0.05 -0.00 -0.01 0.03 35 6 -0.02 0.02 -0.01 -0.01 0.02 0.00 0.00 0.01 0.01 36 1 -0.04 0.04 -0.01 -0.04 0.07 0.02 0.02 -0.01 0.01 37 6 0.03 -0.02 -0.00 0.08 -0.01 -0.01 -0.04 0.04 0.00 38 1 0.07 -0.02 0.06 0.13 -0.01 0.08 -0.07 0.07 -0.08 39 1 0.06 -0.07 -0.05 0.12 -0.07 -0.07 -0.10 0.08 0.06 40 6 0.02 0.03 -0.05 0.01 -0.01 -0.05 -0.01 -0.02 0.00 41 1 -0.05 0.04 -0.12 -0.02 -0.04 -0.13 0.01 -0.01 0.03 42 1 0.10 0.09 -0.07 0.06 0.03 -0.06 -0.04 -0.03 0.01 43 6 -0.03 -0.00 0.03 -0.03 -0.01 0.03 -0.01 0.02 0.02 44 1 -0.09 0.08 0.07 -0.11 0.10 0.06 -0.02 0.02 0.01 45 1 -0.08 -0.08 0.07 -0.08 -0.12 0.09 -0.01 0.01 0.04 46 6 0.02 -0.01 -0.01 0.05 -0.00 -0.02 -0.01 0.00 0.01 47 1 0.02 -0.01 -0.00 0.07 -0.00 -0.04 0.02 -0.01 0.00 48 6 0.04 -0.05 0.06 0.00 0.04 0.02 0.03 -0.01 0.04 49 1 0.07 -0.06 0.09 0.11 0.06 0.05 0.11 -0.01 0.08 50 1 0.05 -0.06 0.10 -0.09 0.13 0.04 -0.02 0.04 0.08 51 6 -0.04 -0.03 0.05 0.02 0.03 0.00 -0.02 -0.01 0.04 52 1 -0.08 -0.07 0.11 0.03 0.05 0.01 -0.03 -0.00 0.07 53 6 0.07 -0.02 -0.00 -0.03 -0.05 -0.03 0.02 -0.05 -0.04 54 6 -0.01 0.06 0.01 -0.06 -0.04 0.01 -0.04 -0.01 0.02 55 1 -0.13 0.06 -0.04 -0.11 -0.05 -0.00 -0.14 -0.03 -0.00 56 1 0.02 0.17 0.09 -0.07 -0.02 0.05 -0.04 0.05 0.09 57 6 -0.03 -0.01 -0.08 0.06 0.01 -0.08 0.03 -0.01 -0.07 58 1 -0.04 -0.13 -0.16 0.14 -0.12 -0.15 0.08 -0.17 -0.17 59 1 0.02 0.10 -0.15 0.06 0.14 -0.19 0.04 0.13 -0.19 60 6 -0.02 0.02 -0.02 0.00 -0.01 0.04 -0.01 -0.00 0.04 61 1 -0.04 0.06 -0.04 -0.00 -0.03 0.11 -0.02 0.00 0.07 62 6 0.05 -0.08 0.10 0.01 0.06 -0.00 0.03 -0.00 0.07 63 1 -0.08 -0.19 0.29 0.03 0.06 -0.06 -0.04 -0.08 0.13 64 1 0.29 -0.16 0.12 -0.03 0.12 0.03 0.15 0.00 0.11 65 6 -0.01 0.06 -0.00 -0.05 -0.04 0.03 -0.06 -0.02 0.03 66 1 0.02 0.07 -0.11 -0.04 -0.12 0.19 -0.03 -0.08 0.12 67 1 0.01 0.16 0.07 -0.19 -0.12 -0.05 -0.18 -0.04 -0.01 68 6 -0.04 -0.02 -0.07 0.05 -0.00 -0.04 0.03 -0.02 -0.08 69 1 -0.14 0.08 -0.07 0.12 -0.06 -0.09 0.03 -0.01 -0.10 70 1 -0.08 -0.13 -0.15 0.09 0.07 -0.02 0.03 -0.02 -0.10 71 6 -0.01 0.03 -0.03 0.02 0.05 -0.02 0.00 0.05 -0.04 72 1 -0.02 0.06 -0.06 0.04 0.08 -0.05 0.01 0.10 -0.08 73 6 0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 74 6 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.00 0.00 -0.00 75 6 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.00 -0.00 -0.00 76 6 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 77 1 0.01 -0.02 0.00 -0.00 0.03 0.01 0.00 -0.01 -0.00 78 1 -0.02 -0.01 -0.03 0.04 0.01 0.04 -0.01 -0.00 -0.01 79 1 0.00 -0.02 0.01 -0.00 0.03 -0.01 0.00 -0.00 0.00 80 1 -0.02 -0.00 -0.02 0.04 0.00 0.03 -0.01 0.00 -0.00 81 1 0.01 0.00 -0.00 0.04 -0.01 -0.02 -0.02 -0.00 0.01 82 1 -0.00 -0.00 -0.01 0.00 -0.05 -0.04 -0.00 0.01 0.01 83 1 -0.00 -0.00 0.00 -0.01 -0.03 0.03 -0.00 0.00 -0.01 84 1 -0.00 0.00 0.00 -0.03 0.00 0.01 0.00 -0.00 0.00 85 1 0.17 -0.04 0.01 0.01 0.03 -0.03 0.05 0.00 -0.05 86 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.04 -0.02 0.01 87 6 -0.00 0.01 0.06 -0.01 0.02 0.00 0.03 0.01 -0.10 88 1 -0.03 0.01 0.10 0.01 0.03 0.00 0.10 0.01 -0.17 89 1 -0.04 0.00 0.09 -0.03 0.02 0.01 0.08 0.01 -0.13 90 1 0.07 0.01 0.09 -0.01 0.03 0.00 -0.10 0.01 -0.14 91 6 -0.01 -0.02 -0.02 0.02 0.01 -0.01 0.01 0.02 0.12 92 1 -0.01 -0.04 -0.02 0.01 0.02 -0.04 0.01 0.04 0.19 93 1 -0.01 -0.03 -0.02 0.05 -0.00 -0.01 -0.07 0.14 0.11 94 1 -0.04 -0.00 -0.04 0.02 0.01 -0.01 0.06 -0.04 0.22 95 6 0.06 0.02 0.02 0.01 -0.01 0.00 -0.13 0.06 -0.03 96 1 0.09 0.04 -0.02 0.00 -0.02 0.01 -0.16 0.08 -0.06 97 1 0.10 0.04 0.00 0.02 -0.01 -0.01 -0.28 0.04 0.11 98 1 0.07 0.01 0.09 0.01 -0.03 0.01 -0.16 0.15 -0.20 43 44 45 A A A Frequencies -- 349.9907 358.9431 378.8972 Red. masses -- 2.3331 2.3536 3.1492 Frc consts -- 0.1684 0.1787 0.2664 IR Inten -- 0.4225 3.0062 0.3484 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.02 -0.01 0.01 -0.00 0.10 -0.04 -0.03 2 1 -0.03 -0.01 0.01 -0.04 0.01 0.01 0.07 0.02 -0.03 3 8 0.00 -0.04 0.03 0.01 0.02 0.06 0.06 0.00 -0.07 4 3 0.00 -0.02 0.02 0.02 -0.01 0.01 0.05 0.04 -0.06 5 8 0.03 -0.03 0.00 -0.01 0.00 -0.01 0.00 0.05 -0.03 6 6 0.00 0.00 0.03 0.00 -0.00 0.00 0.02 0.02 -0.03 7 8 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.01 8 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.01 9 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 10 1 0.02 -0.01 -0.01 -0.00 0.00 -0.00 -0.03 0.01 0.02 11 1 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 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 -0.01 -0.00 0.02 0.00 0.00 -0.00 0.03 0.01 -0.03 14 1 0.00 -0.02 -0.00 -0.00 0.00 0.00 -0.00 0.03 0.01 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 0.01 0.01 -0.01 17 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.02 -0.00 0.02 18 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 19 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 0.00 0.00 20 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.02 -0.02 21 6 0.04 -0.03 -0.05 -0.01 -0.00 0.02 0.20 -0.08 -0.00 22 6 0.03 -0.02 -0.05 -0.07 -0.03 0.09 -0.05 -0.00 -0.02 23 6 -0.02 0.07 -0.02 -0.05 0.05 -0.03 0.03 -0.02 0.02 24 1 -0.02 0.16 -0.11 -0.07 0.08 -0.05 0.02 0.01 -0.01 25 1 0.02 0.10 0.08 -0.06 0.07 -0.02 0.04 -0.02 0.04 26 6 -0.06 -0.05 -0.06 -0.03 0.02 -0.06 0.02 -0.06 -0.01 27 6 -0.02 0.03 0.04 -0.03 0.02 0.04 0.01 -0.00 -0.00 28 1 -0.04 0.07 0.07 -0.07 0.05 0.08 0.05 -0.01 -0.03 29 6 0.01 -0.08 -0.07 0.01 -0.07 -0.01 -0.02 0.05 -0.00 30 1 0.24 -0.17 -0.12 0.12 -0.09 -0.06 -0.04 0.03 0.03 31 1 -0.15 -0.22 -0.20 -0.08 -0.17 -0.04 -0.01 0.09 -0.03 32 6 -0.02 -0.00 0.06 0.03 0.01 -0.00 -0.04 0.00 0.03 33 1 0.04 0.09 0.08 0.10 0.07 -0.00 -0.08 -0.01 0.05 34 1 -0.05 -0.08 0.16 0.03 -0.05 0.05 -0.09 0.01 0.05 35 6 -0.01 0.04 0.03 0.02 -0.02 0.00 -0.04 0.07 0.03 36 1 -0.02 0.07 0.07 0.05 -0.03 0.02 -0.05 0.08 0.03 37 6 -0.02 0.09 -0.01 -0.04 0.05 -0.03 -0.02 0.05 0.04 38 1 -0.01 0.20 -0.14 -0.08 0.11 -0.17 0.00 0.09 0.03 39 1 -0.14 0.12 0.09 -0.14 0.11 0.08 -0.04 0.03 0.04 40 6 0.00 -0.09 -0.07 0.00 -0.05 -0.02 -0.02 -0.03 -0.02 41 1 0.02 -0.12 -0.08 0.04 -0.06 0.02 -0.03 -0.02 -0.04 42 1 0.00 -0.12 -0.09 -0.03 -0.12 -0.04 -0.00 0.01 -0.01 43 6 -0.03 0.00 0.08 0.06 0.00 0.01 -0.09 -0.00 0.06 44 1 -0.13 0.10 0.07 0.07 -0.06 -0.04 -0.20 0.15 0.12 45 1 -0.04 -0.09 0.20 0.12 0.07 0.04 -0.18 -0.16 0.13 46 6 0.08 -0.03 -0.02 0.04 -0.02 -0.00 -0.01 0.00 0.00 47 1 0.16 -0.06 -0.04 0.07 -0.05 0.00 0.04 0.00 -0.03 48 6 -0.01 -0.00 -0.02 0.01 -0.02 0.01 -0.02 0.02 -0.03 49 1 -0.06 0.00 -0.04 0.02 -0.02 0.02 0.00 0.03 -0.02 50 1 0.02 -0.03 -0.03 0.02 -0.02 0.02 -0.04 0.04 -0.02 51 6 0.01 0.00 -0.02 -0.01 -0.01 0.02 0.01 0.01 -0.02 52 1 0.00 -0.01 -0.03 -0.02 -0.02 0.03 0.03 0.04 -0.04 53 6 -0.00 0.03 0.03 0.02 -0.00 0.00 -0.02 0.00 -0.03 54 6 0.03 0.01 -0.02 0.01 0.02 -0.00 -0.02 -0.04 0.03 55 1 0.09 0.03 -0.00 -0.01 0.02 -0.01 -0.04 -0.06 0.04 56 1 0.03 -0.01 -0.06 0.02 0.04 0.00 -0.05 -0.07 0.04 57 6 -0.02 0.01 0.03 -0.01 -0.00 -0.01 0.03 -0.02 0.02 58 1 -0.06 0.09 0.08 -0.02 -0.02 -0.03 0.08 -0.01 0.04 59 1 -0.03 -0.07 0.10 0.00 0.02 -0.02 -0.01 -0.02 0.01 60 6 0.00 0.01 -0.03 -0.00 0.01 -0.01 0.00 -0.02 0.07 61 1 0.01 0.01 -0.06 -0.01 0.02 -0.02 0.01 -0.04 0.09 62 6 -0.01 -0.01 -0.03 0.01 -0.02 0.01 -0.02 0.02 0.02 63 1 0.01 0.03 -0.05 -0.02 -0.04 0.06 -0.00 0.01 -0.03 64 1 -0.06 -0.02 -0.06 0.06 -0.04 0.01 -0.05 0.07 0.05 65 6 0.04 0.02 -0.02 0.00 0.02 -0.00 -0.05 -0.06 0.01 66 1 0.03 0.07 -0.11 0.01 0.03 -0.04 -0.05 -0.11 0.15 67 1 0.13 0.06 0.02 0.02 0.05 0.02 -0.14 -0.15 -0.07 68 6 -0.02 0.01 0.04 -0.00 -0.00 -0.01 0.00 -0.00 -0.02 69 1 -0.04 0.02 0.05 -0.03 0.02 -0.01 0.02 -0.02 -0.03 70 1 -0.04 -0.01 0.05 -0.01 -0.03 -0.03 0.01 0.02 0.00 71 6 -0.00 -0.03 0.02 -0.00 0.01 -0.01 -0.00 0.01 -0.01 72 1 -0.01 -0.06 0.04 -0.01 0.01 -0.01 0.03 0.03 -0.01 73 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 74 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 75 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 76 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 77 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 78 1 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 79 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 80 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 81 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 82 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.01 83 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 84 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 85 1 -0.03 -0.01 0.03 -0.02 0.01 -0.01 0.07 0.01 -0.02 86 6 0.01 -0.01 -0.02 -0.04 -0.02 0.06 -0.09 0.02 -0.02 87 6 0.02 -0.01 0.04 -0.08 0.09 -0.07 -0.10 -0.01 0.07 88 1 -0.02 -0.01 0.08 0.09 0.16 -0.16 -0.15 -0.01 0.13 89 1 -0.01 -0.01 0.06 -0.13 0.12 -0.09 -0.14 -0.01 0.10 90 1 0.09 -0.01 0.06 -0.23 0.16 -0.11 0.01 -0.00 0.10 91 6 -0.04 0.01 0.07 0.14 0.03 -0.08 0.02 0.07 -0.08 92 1 -0.03 -0.01 0.16 0.11 0.18 -0.28 -0.00 0.18 -0.19 93 1 -0.13 0.08 0.05 0.36 -0.07 -0.03 0.14 0.01 -0.06 94 1 -0.01 -0.02 0.11 0.19 0.03 -0.10 0.07 0.06 -0.09 95 6 0.01 0.08 -0.02 -0.01 -0.09 0.07 0.12 -0.03 0.04 96 1 0.04 0.13 -0.11 -0.03 -0.13 0.14 0.19 -0.04 0.03 97 1 -0.03 0.11 0.06 0.04 -0.11 -0.02 0.29 -0.00 -0.10 98 1 -0.01 0.14 -0.00 0.00 -0.15 0.08 0.15 -0.11 0.27 46 47 48 A A A Frequencies -- 380.7531 406.2471 410.3466 Red. masses -- 2.7356 4.1851 4.3158 Frc consts -- 0.2337 0.4069 0.4282 IR Inten -- 1.8221 1.8058 0.1798 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.06 -0.01 0.02 0.02 -0.02 -0.05 -0.01 2 1 -0.04 0.10 0.12 0.04 -0.01 0.00 0.03 -0.09 -0.04 3 8 -0.04 0.01 0.05 0.04 -0.03 0.05 -0.03 -0.01 0.03 4 3 -0.03 0.03 -0.04 0.04 0.05 -0.06 -0.04 0.01 0.01 5 8 0.00 0.02 -0.01 0.09 0.06 -0.00 0.02 -0.00 0.01 6 6 -0.02 0.04 -0.01 0.08 0.05 -0.01 0.04 -0.03 0.02 7 8 0.00 -0.00 0.00 -0.00 -0.02 0.00 0.00 0.00 -0.00 8 8 0.00 -0.00 0.00 -0.01 -0.00 0.01 0.01 0.00 -0.01 9 6 -0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.01 -0.03 0.01 0.01 0.00 0.00 0.00 11 1 0.00 0.01 -0.00 0.00 0.02 -0.01 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 -0.01 0.02 0.00 -0.03 -0.00 -0.00 0.00 14 1 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 0.00 0.00 0.00 -0.00 -0.00 -0.00 16 1 0.00 0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.01 17 1 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 18 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 19 1 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 -0.00 0.01 -0.01 0.00 -0.01 0.00 21 6 0.04 -0.07 0.16 -0.11 0.07 -0.02 0.00 -0.03 -0.08 22 6 -0.01 0.05 -0.03 0.00 0.03 0.01 -0.01 -0.05 -0.03 23 6 -0.06 0.06 -0.03 -0.03 0.01 0.04 -0.01 0.01 0.08 24 1 -0.08 0.06 -0.03 0.02 -0.03 0.05 -0.11 0.09 0.05 25 1 -0.08 0.07 -0.05 -0.08 0.05 0.02 0.08 -0.07 0.09 26 6 -0.03 0.04 -0.04 0.03 0.04 0.03 -0.04 -0.10 0.03 27 6 -0.03 0.03 0.04 -0.06 -0.03 0.02 0.04 0.12 0.05 28 1 -0.09 0.05 0.09 -0.02 0.01 0.02 -0.01 0.00 0.01 29 6 0.03 -0.06 0.02 -0.10 -0.04 -0.05 0.12 0.03 0.06 30 1 0.09 -0.05 -0.04 -0.02 -0.08 -0.06 0.05 0.16 -0.02 31 1 -0.02 -0.15 0.05 -0.16 -0.08 -0.10 0.16 -0.02 0.21 32 6 0.06 -0.01 -0.04 -0.03 0.05 -0.01 0.05 -0.18 0.01 33 1 0.13 0.02 -0.07 -0.08 0.03 0.01 0.08 -0.16 0.01 34 1 0.07 -0.03 -0.03 0.01 0.07 -0.05 0.06 -0.20 0.02 35 6 0.05 -0.07 -0.01 -0.06 0.03 -0.03 0.10 -0.12 -0.03 36 1 0.08 -0.09 -0.00 -0.02 0.02 0.02 0.04 -0.06 -0.03 37 6 -0.04 0.01 -0.04 0.02 0.01 -0.05 -0.01 -0.02 -0.08 38 1 -0.10 0.02 -0.17 0.07 0.09 -0.06 -0.12 -0.14 -0.11 39 1 -0.10 0.09 0.05 -0.05 -0.05 -0.05 0.08 0.12 -0.05 40 6 -0.01 -0.01 -0.01 0.11 -0.00 0.00 -0.12 0.01 -0.02 41 1 0.02 -0.01 0.03 0.09 -0.00 -0.02 -0.09 -0.07 -0.07 42 1 -0.04 -0.07 -0.03 0.13 -0.01 -0.02 -0.15 0.10 0.07 43 6 0.09 0.03 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0.00 -0.00 80 1 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.00 -0.00 0.00 81 1 -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 0.01 -0.00 -0.00 -0.01 0.00 84 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 85 1 -0.10 0.09 -0.06 0.10 0.07 -0.02 0.10 -0.07 0.06 86 6 -0.02 0.07 -0.07 0.04 0.00 0.02 -0.02 -0.05 -0.01 87 6 0.02 -0.08 0.09 0.05 0.00 -0.03 -0.04 0.03 0.01 88 1 -0.18 -0.16 0.19 0.07 0.01 -0.05 0.03 0.08 0.01 89 1 0.07 -0.12 0.13 0.07 0.01 -0.05 -0.13 0.05 0.02 90 1 0.21 -0.14 0.14 -0.01 -0.00 -0.04 -0.03 0.08 0.01 91 6 -0.11 0.03 -0.04 -0.01 -0.04 0.01 0.04 -0.00 0.03 92 1 -0.09 -0.06 0.03 0.01 -0.10 0.03 0.03 0.08 0.02 93 1 -0.19 0.04 -0.06 -0.03 -0.06 -0.00 0.06 0.03 0.04 94 1 -0.16 0.06 -0.06 -0.05 -0.01 -0.03 0.11 -0.04 0.08 95 6 0.08 -0.02 -0.06 -0.04 -0.01 -0.00 0.01 0.04 0.01 96 1 0.10 -0.05 -0.02 -0.08 -0.02 0.03 0.05 0.08 -0.08 97 1 0.17 -0.02 -0.17 -0.10 -0.02 0.03 0.01 0.07 0.07 98 1 0.10 -0.08 0.04 -0.05 0.00 -0.10 0.01 0.07 0.06 49 50 51 A A A Frequencies -- 412.3653 413.6321 425.1834 Red. masses -- 4.6860 4.7153 3.6648 Frc consts -- 0.4695 0.4753 0.3903 IR Inten -- 0.0276 0.5012 17.4711 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.04 0.01 -0.02 -0.03 -0.01 0.01 2 1 -0.02 0.01 0.01 -0.03 0.03 0.03 0.05 -0.00 0.00 3 8 -0.01 0.01 -0.01 -0.01 -0.01 0.02 0.04 -0.06 0.09 4 3 -0.02 -0.00 0.02 -0.00 -0.01 0.01 0.04 0.11 -0.10 5 8 -0.02 -0.01 0.01 0.03 0.00 0.01 0.13 0.07 -0.00 6 6 -0.00 -0.02 -0.03 -0.01 0.02 0.02 0.08 0.09 -0.06 7 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.03 0.01 8 8 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 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 -0.04 0.01 0.02 11 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 -0.01 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 0.03 0.00 -0.04 14 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.03 0.01 15 6 -0.00 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-0.05 0.00 0.04 0.05 52 1 0.00 0.01 -0.00 -0.01 -0.01 0.01 0.06 0.08 -0.05 53 6 0.09 -0.12 -0.06 0.03 0.04 0.05 -0.08 0.01 -0.11 54 6 -0.02 0.00 -0.06 0.05 0.01 0.10 -0.08 -0.02 -0.10 55 1 -0.09 -0.14 0.01 0.06 0.03 0.09 -0.11 -0.03 -0.10 56 1 0.09 0.13 -0.14 0.04 -0.01 0.11 -0.13 -0.07 -0.04 57 6 -0.04 0.24 -0.01 0.01 -0.09 -0.00 0.02 0.03 0.08 58 1 0.00 0.25 -0.00 0.07 -0.11 0.00 -0.05 0.12 0.13 59 1 -0.08 0.22 -0.01 -0.04 -0.08 -0.04 0.05 -0.06 0.16 60 6 -0.12 0.12 -0.01 0.02 -0.04 0.07 0.04 0.02 -0.01 61 1 -0.02 0.03 -0.02 -0.00 -0.00 0.02 0.04 -0.01 0.07 62 6 -0.15 -0.03 0.08 -0.02 0.01 0.01 0.07 0.01 0.02 63 1 -0.14 0.07 0.19 -0.04 -0.07 -0.04 0.06 0.02 0.06 64 1 -0.15 -0.16 0.00 0.01 0.08 0.07 0.09 -0.03 0.00 65 6 0.03 0.01 0.06 -0.05 -0.00 -0.10 -0.02 -0.10 0.14 66 1 -0.10 0.14 0.09 -0.03 -0.03 -0.11 -0.01 -0.22 0.42 67 1 0.18 -0.10 0.02 -0.07 0.03 -0.09 -0.24 -0.26 -0.02 68 6 0.04 -0.23 0.03 -0.01 0.09 -0.02 -0.03 -0.05 -0.05 69 1 0.02 -0.24 0.09 -0.03 0.09 0.03 -0.06 0.01 -0.15 70 1 0.07 -0.21 -0.02 0.00 0.07 -0.08 -0.11 -0.10 0.07 71 6 -0.06 -0.14 0.09 -0.04 0.05 -0.06 0.07 -0.01 0.03 72 1 -0.02 -0.03 0.02 -0.00 0.02 -0.02 0.05 0.03 -0.02 73 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 74 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 75 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 76 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 77 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 78 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.01 79 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 80 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.01 81 1 -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 0.00 -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 -0.03 0.04 -0.08 -0.04 0.02 0.02 0.12 0.13 -0.08 86 6 -0.01 0.00 -0.01 0.01 -0.01 -0.00 0.03 -0.02 0.01 87 6 -0.01 -0.00 0.01 0.01 0.01 -0.00 0.02 0.02 -0.01 88 1 -0.02 -0.01 0.01 0.02 0.02 -0.00 0.07 0.05 -0.02 89 1 -0.01 -0.01 0.01 -0.01 0.01 0.00 -0.01 0.03 -0.01 90 1 0.01 -0.00 0.01 0.01 0.02 0.00 -0.00 0.04 -0.01 91 6 -0.00 0.01 -0.00 0.00 -0.01 0.01 0.02 -0.03 0.02 92 1 -0.00 0.02 -0.01 0.00 -0.01 0.02 0.02 -0.05 0.03 93 1 0.00 0.02 -0.00 -0.01 -0.00 0.01 0.01 -0.02 0.02 94 1 0.00 0.00 0.01 0.01 -0.01 0.01 0.00 -0.03 0.03 95 6 0.01 -0.00 -0.00 -0.01 0.01 -0.00 -0.02 0.01 -0.00 96 1 0.01 -0.00 -0.00 -0.01 0.01 -0.02 -0.03 0.03 -0.02 97 1 0.02 0.00 -0.01 -0.02 0.01 0.02 -0.06 0.02 0.06 98 1 0.01 -0.00 0.01 -0.01 0.02 -0.02 -0.03 0.04 -0.05 52 53 54 A A A Frequencies -- 446.1470 453.3599 455.3005 Red. masses -- 2.4671 1.8189 1.8894 Frc consts -- 0.2893 0.2203 0.2308 IR Inten -- 23.4513 0.7999 15.8281 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.00 -0.01 -0.01 0.00 0.01 -0.01 0.00 2 1 0.03 -0.09 -0.00 -0.03 0.05 0.01 0.02 -0.01 -0.00 3 8 -0.04 0.01 0.07 0.00 -0.01 0.02 0.00 -0.01 0.00 4 3 -0.14 0.19 0.04 0.02 -0.02 -0.01 -0.07 0.13 0.05 5 8 0.01 -0.01 0.01 0.03 0.00 0.01 0.01 -0.01 0.01 6 6 0.03 -0.03 0.01 -0.01 0.04 -0.01 -0.01 0.00 0.00 7 8 0.00 -0.04 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.00 8 8 0.03 0.01 -0.02 -0.00 -0.00 0.00 0.02 0.00 -0.01 9 6 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 10 1 -0.04 0.02 0.03 0.00 -0.00 -0.00 -0.03 0.01 0.01 11 1 0.02 0.03 -0.01 -0.00 -0.00 0.00 0.01 0.02 -0.01 12 6 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.01 13 1 0.01 -0.00 -0.04 0.00 0.00 0.00 0.01 -0.00 -0.03 14 1 -0.01 0.01 -0.00 0.00 0.00 0.00 -0.01 0.01 -0.00 15 6 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 16 1 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.01 0.00 17 1 -0.02 -0.01 -0.02 0.00 0.00 0.00 -0.01 -0.01 -0.01 18 6 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.01 -0.01 19 1 -0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.01 -0.00 -0.01 20 1 0.01 -0.03 0.00 -0.00 0.00 0.00 0.01 -0.02 0.00 21 6 0.03 -0.06 -0.04 -0.00 -0.01 -0.02 -0.00 0.01 -0.03 22 6 -0.00 -0.05 -0.03 -0.00 -0.01 -0.01 -0.00 -0.00 -0.01 23 6 0.07 0.08 -0.01 0.03 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-0.01 0.00 0.00 0.00 -0.01 -0.00 -0.01 79 1 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 80 1 -0.01 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 81 1 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 82 1 0.00 -0.02 -0.01 -0.00 0.00 0.00 0.00 -0.01 -0.00 83 1 -0.01 -0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 84 1 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 85 1 0.10 -0.05 0.04 -0.05 0.06 -0.04 0.00 -0.01 0.01 86 6 -0.02 -0.05 -0.03 -0.00 -0.01 -0.01 -0.00 -0.01 0.00 87 6 -0.04 0.01 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 88 1 -0.01 0.05 0.03 0.00 0.02 0.01 0.01 0.01 -0.00 89 1 -0.13 0.02 0.04 -0.03 0.01 0.01 -0.01 0.01 -0.00 90 1 -0.01 0.05 0.03 -0.00 0.02 0.01 -0.01 0.01 -0.00 91 6 0.03 0.01 0.03 0.01 -0.00 0.01 0.01 -0.01 0.00 92 1 0.01 0.08 0.02 0.00 0.01 0.01 0.01 0.00 0.00 93 1 0.04 0.06 0.03 0.01 0.01 0.01 0.01 -0.01 0.00 94 1 0.10 -0.05 0.09 0.03 -0.01 0.02 0.01 -0.01 0.00 95 6 0.02 0.03 -0.01 0.00 0.01 -0.00 -0.00 0.00 0.01 96 1 0.07 0.07 -0.10 0.01 0.02 -0.03 0.00 0.01 -0.01 97 1 0.03 0.06 0.03 0.00 0.02 0.01 -0.00 0.01 0.02 98 1 0.02 0.06 0.06 0.00 0.02 0.01 -0.00 0.01 0.01 55 56 57 A A A Frequencies -- 457.8465 459.2117 476.8551 Red. masses -- 1.9594 3.0203 2.3688 Frc consts -- 0.2420 0.3753 0.3174 IR Inten -- 13.5024 92.4530 55.5517 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 0.01 -0.00 0.00 -0.00 -0.00 2 1 0.01 -0.00 -0.01 -0.01 0.01 0.04 -0.06 0.04 -0.04 3 8 0.01 -0.01 -0.01 0.04 -0.04 0.01 -0.02 0.03 -0.04 4 3 -0.04 0.12 0.11 -0.16 0.39 0.15 -0.03 -0.04 0.29 5 8 -0.00 -0.00 0.01 0.01 -0.02 -0.00 -0.05 -0.03 -0.02 6 6 0.01 -0.01 -0.04 -0.02 0.00 0.02 -0.03 -0.02 -0.02 7 8 0.00 -0.03 0.00 0.00 -0.08 0.01 0.00 -0.00 -0.00 8 8 0.02 0.01 -0.01 0.04 0.01 -0.03 0.02 0.01 -0.02 9 6 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.01 0.00 -0.00 10 1 -0.03 0.01 0.01 -0.08 0.03 0.04 0.00 0.00 -0.00 11 1 0.01 0.02 -0.01 0.02 0.05 -0.02 0.00 0.00 -0.00 12 6 -0.00 -0.01 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 -0.00 13 1 0.00 -0.00 -0.03 0.01 -0.01 -0.08 -0.02 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0.05 -0.09 -0.09 0.13 -0.12 -0.15 51 6 -0.01 -0.01 -0.02 -0.01 -0.00 0.01 0.02 0.01 -0.02 52 1 -0.01 -0.03 -0.05 -0.01 0.01 0.03 0.01 0.02 -0.01 53 6 -0.00 -0.00 -0.04 -0.00 -0.00 0.03 0.04 0.05 -0.00 54 6 -0.06 0.03 0.01 0.03 -0.03 0.00 0.07 0.08 -0.00 55 1 -0.20 0.09 -0.09 0.12 -0.06 0.06 0.08 0.09 -0.01 56 1 -0.08 0.12 0.17 0.04 -0.08 -0.09 0.08 0.08 -0.01 57 6 -0.06 -0.01 0.09 0.02 -0.01 -0.06 -0.01 0.02 0.06 58 1 -0.12 0.19 0.22 0.07 -0.14 -0.14 -0.10 0.20 0.17 59 1 -0.08 -0.21 0.25 0.04 0.11 -0.15 -0.05 -0.15 0.20 60 6 -0.03 -0.04 -0.02 0.00 0.00 0.01 0.05 0.07 -0.03 61 1 -0.02 -0.05 -0.05 -0.01 0.01 0.03 0.05 0.09 -0.08 62 6 0.00 -0.07 -0.01 -0.01 0.03 -0.00 0.05 -0.03 0.04 63 1 -0.04 -0.09 0.07 0.02 0.04 -0.05 -0.06 -0.13 0.20 64 1 0.10 -0.07 0.01 -0.06 0.05 -0.01 0.26 -0.12 0.04 65 6 0.03 -0.00 -0.04 -0.00 0.03 -0.00 -0.07 -0.08 0.01 66 1 0.02 0.03 -0.09 0.00 0.04 -0.05 -0.06 -0.19 0.29 67 1 0.05 0.04 -0.00 0.03 0.06 0.03 -0.27 -0.23 -0.14 68 6 0.08 0.00 -0.03 -0.02 0.01 0.03 -0.05 0.04 -0.03 69 1 0.19 -0.12 0.04 -0.02 0.02 0.01 -0.17 0.16 -0.04 70 1 0.16 0.15 0.01 -0.02 -0.01 0.02 -0.12 -0.11 -0.07 71 6 0.01 -0.04 -0.07 -0.01 0.02 0.03 0.00 0.03 -0.02 72 1 0.00 -0.04 -0.07 -0.01 0.02 0.03 0.01 0.02 -0.01 73 6 0.00 -0.01 -0.00 0.00 -0.02 -0.01 0.00 -0.01 -0.00 74 6 -0.00 -0.01 -0.00 -0.00 -0.02 -0.01 -0.00 -0.01 -0.00 75 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.00 0.00 -0.00 76 6 -0.01 -0.00 -0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 77 1 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.01 78 1 -0.01 -0.00 -0.01 -0.02 -0.00 -0.02 0.00 0.00 -0.00 79 1 -0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.01 0.00 -0.01 80 1 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.01 0.00 0.01 81 1 0.00 -0.01 -0.00 0.01 -0.01 -0.01 0.00 -0.01 0.00 82 1 -0.00 -0.01 -0.00 0.00 -0.03 -0.01 0.00 -0.01 -0.00 83 1 -0.00 -0.01 -0.00 -0.00 -0.03 -0.00 0.00 -0.01 0.00 84 1 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 85 1 0.02 0.02 -0.05 -0.04 -0.01 0.02 -0.10 -0.01 -0.04 86 6 0.01 0.01 0.00 0.01 0.02 0.01 -0.01 -0.01 -0.01 87 6 0.01 -0.00 -0.00 0.01 -0.01 -0.01 -0.02 -0.00 0.01 88 1 -0.00 -0.01 -0.00 -0.00 -0.02 -0.01 -0.02 0.00 0.01 89 1 0.03 -0.01 -0.01 0.05 -0.01 -0.02 -0.04 -0.00 0.02 90 1 0.01 -0.01 -0.00 -0.00 -0.02 -0.01 -0.00 0.01 0.01 91 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.01 0.00 92 1 -0.00 -0.02 -0.01 -0.01 -0.02 -0.01 -0.00 0.04 0.01 93 1 -0.01 -0.00 -0.01 -0.01 -0.03 -0.01 0.00 0.03 0.01 94 1 -0.03 0.01 -0.02 -0.03 0.02 -0.04 0.03 -0.01 0.03 95 6 -0.00 -0.01 0.00 -0.01 -0.01 0.01 0.01 0.00 -0.01 96 1 -0.02 -0.02 0.02 -0.02 -0.03 0.04 0.03 0.01 -0.03 97 1 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 0.02 0.01 -0.01 98 1 -0.00 -0.02 -0.02 -0.01 -0.02 -0.01 0.01 0.01 0.02 58 59 60 A A A Frequencies -- 479.9790 482.8797 515.4975 Red. masses -- 2.3954 1.9835 4.3978 Frc consts -- 0.3251 0.2725 0.6886 IR Inten -- 9.4687 15.3186 103.0995 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.01 0.02 0.01 -0.01 0.05 0.02 -0.03 2 1 0.00 -0.03 -0.01 -0.00 0.02 0.01 0.09 -0.02 -0.17 3 8 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0.03 -0.03 -0.12 -0.07 0.09 22 6 0.01 -0.09 -0.05 0.04 0.03 -0.01 -0.14 -0.08 0.11 23 6 -0.07 -0.04 -0.00 -0.01 0.05 0.04 -0.00 0.01 0.00 24 1 -0.16 -0.17 0.18 0.04 0.11 -0.05 0.01 0.04 -0.03 25 1 -0.15 -0.12 -0.21 0.03 0.08 0.13 0.01 0.03 0.04 26 6 0.03 0.07 0.01 -0.04 -0.01 0.03 -0.00 -0.02 -0.01 27 6 -0.03 0.01 0.00 -0.02 0.02 0.03 -0.01 0.01 0.01 28 1 -0.02 0.04 0.01 -0.03 0.01 0.02 -0.01 0.01 0.00 29 6 -0.01 -0.05 -0.06 -0.01 -0.07 -0.05 -0.01 -0.01 -0.01 30 1 0.17 -0.13 -0.09 0.24 -0.16 -0.11 0.05 -0.03 -0.02 31 1 -0.15 -0.16 -0.16 -0.19 -0.20 -0.21 -0.04 -0.03 -0.04 32 6 0.01 0.08 -0.05 -0.08 -0.03 0.05 -0.02 -0.01 0.01 33 1 -0.02 -0.01 -0.09 -0.09 -0.03 0.06 -0.02 -0.00 0.02 34 1 0.01 0.16 -0.13 -0.09 -0.02 0.05 -0.04 -0.02 0.04 35 6 0.02 0.04 -0.02 -0.07 0.00 0.05 -0.02 0.01 0.01 36 1 0.05 0.01 -0.03 -0.10 0.04 0.06 -0.03 0.02 0.01 37 6 0.05 -0.02 0.03 0.04 -0.05 0.04 0.00 -0.01 0.01 38 1 0.08 -0.10 0.18 0.13 -0.13 0.29 0.03 -0.01 0.06 39 1 0.13 -0.11 -0.09 0.21 -0.15 -0.13 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-0.03 58 1 0.01 -0.00 -0.00 0.02 -0.04 -0.04 0.08 -0.14 -0.10 59 1 -0.00 0.00 -0.00 0.01 0.03 -0.04 0.03 0.10 -0.12 60 6 -0.01 -0.01 0.00 -0.00 -0.01 0.01 -0.02 -0.03 0.04 61 1 -0.01 -0.01 0.01 -0.00 -0.01 0.01 -0.01 -0.04 0.05 62 6 0.00 -0.01 0.01 -0.01 0.01 -0.01 -0.04 0.01 -0.00 63 1 -0.01 -0.02 0.02 0.02 0.04 -0.05 0.04 0.08 -0.11 64 1 0.02 -0.01 0.01 -0.06 0.03 -0.01 -0.19 0.06 -0.01 65 6 0.00 0.01 -0.00 0.01 0.01 0.00 0.04 0.02 0.01 66 1 0.00 0.01 -0.02 0.01 0.03 -0.05 0.03 0.08 -0.12 67 1 0.02 0.01 0.00 0.05 0.04 0.03 0.15 0.09 0.08 68 6 0.02 0.00 0.01 -0.00 -0.01 0.00 -0.00 -0.01 0.03 69 1 0.07 -0.05 0.02 -0.00 -0.01 -0.00 0.04 -0.05 0.06 70 1 0.05 0.06 0.02 -0.00 -0.01 -0.00 0.02 0.05 0.08 71 6 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.03 0.04 72 1 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.03 73 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 74 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 75 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 76 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 77 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 78 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 79 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -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 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 0.00 82 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 83 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 84 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 85 1 0.05 -0.00 0.01 -0.02 0.01 -0.01 0.23 -0.08 0.02 86 6 -0.04 -0.10 -0.06 -0.01 0.02 0.03 0.04 -0.04 -0.09 87 6 -0.08 0.01 0.02 -0.01 -0.01 -0.01 0.04 0.04 0.03 88 1 -0.02 0.07 0.05 -0.02 -0.04 -0.03 0.06 0.09 0.10 89 1 -0.24 0.03 0.06 0.06 -0.02 -0.03 -0.14 0.04 0.11 90 1 -0.02 0.08 0.05 -0.05 -0.05 -0.03 0.18 0.12 0.08 91 6 0.04 -0.01 0.04 -0.01 0.01 -0.02 0.00 -0.01 0.03 92 1 0.02 0.13 0.05 -0.01 0.00 -0.04 0.01 -0.02 0.11 93 1 0.05 0.10 0.06 0.02 -0.04 -0.02 -0.08 0.14 0.03 94 1 0.17 -0.10 0.16 -0.02 0.03 -0.06 0.03 -0.08 0.15 95 6 0.03 0.04 -0.04 -0.01 -0.01 0.04 0.02 -0.00 -0.14 96 1 0.11 0.11 -0.20 -0.01 -0.02 0.06 0.00 0.00 -0.14 97 1 0.05 0.10 0.04 0.00 -0.02 0.01 0.00 -0.00 -0.11 98 1 0.03 0.10 0.08 -0.01 -0.02 0.04 0.02 -0.00 -0.18 61 62 63 A A A Frequencies -- 550.8802 552.9933 565.5062 Red. masses -- 4.8253 2.3827 5.1862 Frc consts -- 0.8628 0.4293 0.9772 IR Inten -- 106.1835 26.8424 0.6610 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.07 -0.00 -0.03 -0.02 -0.05 0.04 -0.01 2 1 -0.04 0.09 0.01 0.22 -0.34 -0.12 -0.08 0.05 -0.05 3 8 -0.08 -0.04 -0.01 -0.02 -0.02 0.02 0.02 -0.02 0.01 4 3 -0.08 -0.23 0.35 -0.16 -0.10 -0.01 0.08 0.03 0.01 5 8 0.07 0.12 -0.14 -0.04 0.04 -0.02 0.02 -0.00 0.01 6 6 0.08 0.10 -0.07 0.18 -0.15 0.01 -0.02 0.04 -0.01 7 8 -0.00 0.02 -0.01 -0.00 0.02 -0.01 0.00 -0.01 0.00 8 8 0.02 0.02 -0.02 0.01 0.01 -0.00 -0.01 -0.00 -0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 10 1 0.02 0.00 0.01 0.02 0.00 0.01 -0.01 -0.00 -0.01 11 1 0.00 -0.00 0.01 0.00 0.00 0.01 -0.00 -0.00 -0.00 12 6 0.00 -0.01 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 13 1 -0.00 -0.01 0.03 0.00 -0.00 0.02 -0.00 0.00 -0.01 14 1 0.00 -0.01 -0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.00 15 6 0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 16 1 0.00 -0.01 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 17 1 -0.00 -0.02 -0.02 -0.01 -0.00 -0.01 -0.00 0.01 -0.00 18 6 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 19 1 -0.02 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 20 1 -0.00 -0.02 0.03 0.00 -0.01 -0.00 -0.00 0.00 0.00 21 6 -0.00 -0.00 0.01 0.02 0.01 0.02 -0.14 0.10 -0.09 22 6 0.17 0.09 -0.21 0.04 -0.01 0.07 0.37 -0.23 0.23 23 6 -0.00 0.00 -0.03 -0.02 0.02 -0.03 0.01 -0.01 0.01 24 1 -0.01 -0.02 -0.00 -0.04 0.02 -0.02 0.02 -0.01 0.01 25 1 -0.01 -0.01 -0.05 -0.04 0.02 -0.05 0.03 -0.02 0.02 26 6 -0.01 0.03 0.00 0.01 0.00 -0.02 -0.02 0.01 0.02 27 6 0.00 -0.00 -0.01 -0.02 0.02 -0.00 0.02 -0.01 -0.01 28 1 -0.01 0.01 0.01 -0.04 0.03 0.01 0.02 -0.01 -0.01 29 6 0.01 0.00 0.01 -0.01 -0.00 -0.00 0.02 0.01 0.00 30 1 -0.05 0.02 0.02 0.04 -0.03 -0.01 -0.03 0.03 0.01 31 1 0.05 0.03 0.05 -0.04 -0.04 -0.02 0.06 0.04 0.03 32 6 0.02 0.02 -0.02 0.01 0.03 -0.01 -0.01 -0.03 0.01 33 1 0.04 0.03 -0.02 0.03 0.03 -0.02 -0.01 -0.04 0.00 34 1 0.04 0.01 -0.02 0.01 0.02 0.00 -0.01 -0.02 -0.00 35 6 0.02 -0.01 -0.01 0.01 0.01 -0.00 -0.00 -0.02 0.00 36 1 0.03 -0.02 -0.01 0.02 -0.01 -0.02 -0.02 0.01 0.01 37 6 -0.00 0.00 -0.02 -0.00 -0.00 0.02 -0.00 0.00 -0.01 38 1 -0.02 0.01 -0.08 0.00 -0.02 0.05 -0.01 0.02 -0.06 39 1 -0.04 0.03 0.02 0.02 -0.02 -0.00 -0.03 0.03 0.02 40 6 0.02 0.00 0.01 -0.01 -0.00 0.00 0.01 -0.00 -0.00 41 1 0.04 -0.01 0.03 0.01 0.01 0.04 -0.01 -0.01 -0.03 42 1 -0.02 -0.03 0.01 -0.03 -0.02 0.00 0.03 0.00 -0.01 43 6 -0.00 -0.02 0.01 0.00 0.01 -0.00 -0.00 -0.01 -0.00 44 1 -0.04 0.03 0.02 0.03 -0.03 -0.01 -0.04 0.03 0.02 45 1 -0.03 -0.06 0.03 0.03 0.05 -0.02 -0.03 -0.07 0.02 46 6 0.02 -0.00 0.00 -0.02 -0.00 0.01 0.01 -0.01 -0.01 47 1 -0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 48 6 -0.05 0.01 0.02 -0.06 0.02 -0.01 0.00 -0.00 0.00 49 1 0.01 0.01 0.05 -0.11 0.02 -0.04 0.02 -0.01 0.01 50 1 -0.06 0.01 0.06 -0.05 0.02 -0.07 0.01 -0.01 0.02 51 6 -0.03 -0.01 0.03 0.01 0.03 -0.04 -0.01 -0.01 0.01 52 1 0.00 0.02 -0.02 0.03 0.04 -0.08 -0.00 -0.00 0.01 53 6 -0.01 0.03 -0.06 -0.04 0.01 0.02 0.01 0.01 -0.02 54 6 -0.03 -0.04 0.00 -0.01 -0.02 -0.02 0.00 0.00 0.01 55 1 -0.06 -0.07 0.02 0.08 -0.03 0.03 -0.01 0.00 0.00 56 1 -0.06 -0.08 0.02 -0.01 -0.07 -0.10 -0.00 0.01 0.02 57 6 0.02 -0.05 -0.01 0.01 0.03 0.00 0.00 -0.01 -0.00 58 1 0.08 -0.19 -0.09 0.02 0.08 0.04 0.01 -0.04 -0.02 59 1 0.04 0.09 -0.12 -0.00 -0.01 0.03 0.00 0.02 -0.02 60 6 -0.01 -0.04 0.06 -0.01 0.00 -0.01 0.00 -0.00 0.01 61 1 -0.01 -0.04 0.06 0.01 -0.02 0.01 0.00 0.00 -0.00 62 6 -0.04 0.01 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 63 1 0.05 0.09 -0.13 -0.02 -0.02 0.04 0.01 0.02 -0.03 64 1 -0.21 0.08 0.01 0.04 -0.03 0.00 -0.04 0.02 0.00 65 6 0.03 0.02 0.03 0.01 -0.02 -0.02 0.00 0.00 0.01 66 1 0.03 0.08 -0.13 -0.00 -0.03 0.04 0.00 0.02 -0.03 67 1 0.14 0.10 0.12 -0.01 -0.07 -0.06 0.03 0.03 0.03 68 6 0.01 -0.04 0.00 -0.01 0.04 0.02 0.00 -0.01 -0.00 69 1 0.03 -0.06 0.03 0.04 -0.01 0.03 -0.01 -0.00 0.01 70 1 0.01 0.01 0.06 0.02 0.11 0.06 -0.00 -0.02 0.00 71 6 0.00 -0.04 0.03 -0.00 -0.00 0.01 -0.00 -0.01 0.00 72 1 0.01 0.00 -0.01 0.00 -0.04 0.04 0.00 0.00 -0.00 73 6 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 74 6 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 75 6 0.00 0.00 0.01 0.01 -0.00 0.01 -0.00 0.00 -0.00 76 6 0.00 -0.01 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 77 1 -0.00 0.01 0.01 0.00 0.00 0.01 -0.00 -0.00 -0.00 78 1 0.02 0.00 0.01 0.01 0.00 0.01 -0.00 -0.00 -0.00 79 1 -0.00 0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 80 1 0.02 -0.00 0.03 0.01 0.00 0.01 -0.00 -0.00 -0.00 81 1 0.00 -0.01 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.01 82 1 -0.00 -0.01 -0.01 -0.01 -0.01 -0.01 0.01 0.02 0.01 83 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 84 1 0.01 -0.02 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 85 1 0.00 0.15 -0.11 0.55 -0.34 0.19 -0.11 0.10 -0.07 86 6 -0.05 -0.01 0.07 0.01 0.07 0.02 -0.10 0.05 -0.06 87 6 -0.08 -0.03 -0.02 0.04 -0.00 -0.00 -0.13 -0.07 0.00 88 1 -0.06 -0.05 -0.08 -0.03 -0.06 -0.02 -0.30 -0.19 -0.00 89 1 0.04 -0.02 -0.10 0.15 -0.02 -0.02 0.04 -0.13 0.03 90 1 -0.21 -0.10 -0.07 0.02 -0.05 -0.01 -0.06 -0.13 0.01 91 6 0.02 -0.02 -0.01 -0.04 0.06 -0.03 -0.07 0.18 -0.04 92 1 0.01 0.04 -0.08 -0.03 0.02 -0.03 -0.10 0.36 -0.03 93 1 0.10 -0.14 0.00 -0.04 0.02 -0.03 -0.05 0.31 -0.02 94 1 0.04 0.02 -0.09 -0.08 0.09 -0.07 0.11 0.06 0.10 95 6 -0.02 0.02 0.13 -0.01 -0.02 0.02 0.03 -0.02 -0.06 96 1 0.05 0.07 0.03 -0.04 -0.07 0.13 0.10 -0.08 0.02 97 1 0.00 0.06 0.18 0.00 -0.06 -0.06 0.12 -0.06 -0.23 98 1 -0.02 0.07 0.23 -0.00 -0.06 -0.02 0.05 -0.06 0.07 64 65 66 A A A Frequencies -- 577.7644 617.9357 647.8184 Red. masses -- 5.2478 1.9920 3.7564 Frc consts -- 1.0321 0.4482 0.9288 IR Inten -- 114.0386 5.5514 17.7583 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.01 -0.00 -0.01 0.00 0.09 0.09 -0.05 2 1 0.10 -0.16 -0.05 -0.00 0.00 0.00 0.09 0.01 -0.04 3 8 -0.08 0.05 -0.03 -0.01 -0.00 0.00 0.15 0.08 0.01 4 3 0.45 0.25 -0.09 -0.02 0.01 0.02 -0.18 -0.02 -0.05 5 8 -0.08 -0.04 0.06 0.00 0.00 -0.01 -0.02 -0.01 0.01 6 6 0.05 -0.14 0.04 0.00 0.00 0.00 -0.01 -0.01 -0.02 7 8 0.01 -0.05 0.03 0.00 -0.00 0.00 -0.12 0.07 -0.12 8 8 -0.03 -0.03 0.01 -0.06 -0.08 -0.04 0.00 0.01 -0.00 9 6 -0.00 -0.01 -0.02 0.00 0.00 -0.00 -0.07 -0.04 0.10 10 1 -0.04 -0.01 -0.04 -0.00 0.00 -0.00 -0.08 0.00 0.38 11 1 -0.01 -0.01 -0.02 0.00 -0.00 0.00 0.04 0.19 -0.00 12 6 -0.02 0.01 0.01 0.00 -0.00 0.00 0.05 -0.03 -0.07 13 1 -0.02 0.01 -0.04 0.00 -0.00 0.00 0.22 -0.04 -0.05 14 1 -0.02 0.00 0.00 -0.00 0.00 -0.00 0.02 0.11 0.04 15 6 -0.00 0.01 -0.01 -0.01 0.10 -0.11 0.00 0.01 -0.00 16 1 -0.01 0.00 -0.00 -0.21 -0.07 0.11 -0.02 -0.01 0.01 17 1 0.01 0.04 0.00 -0.15 0.39 -0.21 -0.02 0.03 -0.02 18 6 0.00 -0.00 0.00 -0.02 -0.07 -0.01 -0.01 -0.01 -0.01 19 1 0.01 0.00 0.01 -0.08 -0.01 -0.02 -0.01 0.00 -0.01 20 1 -0.01 0.03 -0.01 -0.02 -0.01 0.03 -0.01 -0.01 -0.01 21 6 -0.11 -0.06 0.15 0.01 0.00 -0.01 -0.14 -0.01 0.15 22 6 0.19 0.09 -0.22 -0.01 -0.00 0.01 0.07 0.03 -0.06 23 6 -0.01 0.01 -0.03 0.00 0.00 -0.00 0.01 -0.01 0.03 24 1 -0.01 0.01 -0.03 -0.00 -0.00 0.00 0.01 0.02 0.00 25 1 -0.00 0.01 -0.02 -0.00 -0.00 -0.00 0.00 0.01 0.05 26 6 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.03 -0.03 -0.01 27 6 -0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.01 0.01 28 1 -0.02 0.02 0.01 -0.00 -0.00 0.00 0.03 -0.01 -0.02 29 6 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.02 0.01 -0.01 30 1 -0.01 0.01 0.01 -0.00 -0.00 0.00 0.04 -0.01 -0.02 31 1 0.02 0.01 0.02 0.00 -0.00 0.00 -0.06 -0.01 -0.05 32 6 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.04 0.01 33 1 0.02 0.01 -0.01 0.00 0.00 -0.00 -0.04 -0.04 0.03 34 1 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.05 -0.03 0.03 35 6 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.02 0.01 36 1 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.03 0.03 0.01 37 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.02 38 1 -0.01 0.01 -0.04 -0.00 -0.00 -0.00 0.03 0.02 0.06 39 1 -0.02 0.01 0.02 -0.00 -0.00 -0.00 0.03 -0.00 -0.00 40 6 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.04 -0.04 -0.04 41 1 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.06 -0.02 -0.05 42 1 -0.00 -0.03 -0.02 -0.00 0.00 0.00 -0.01 -0.00 -0.04 43 6 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 44 1 -0.01 0.01 0.01 -0.00 0.00 -0.00 0.03 -0.02 -0.00 45 1 -0.01 -0.03 0.02 -0.00 0.00 -0.00 0.02 0.04 -0.00 46 6 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.01 -0.03 -0.02 47 1 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.05 -0.04 -0.05 48 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 49 1 -0.05 0.01 -0.03 0.00 0.00 0.00 -0.01 -0.01 0.00 50 1 0.01 0.01 -0.05 -0.00 0.00 0.00 0.01 -0.01 -0.01 51 6 0.03 0.02 -0.03 -0.00 0.00 0.00 0.00 -0.00 0.01 52 1 0.01 -0.00 -0.02 -0.00 0.00 -0.00 0.00 -0.01 0.00 53 6 -0.02 -0.02 0.05 -0.00 -0.00 -0.00 0.00 0.01 -0.00 54 6 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.01 0.01 0.01 55 1 0.06 0.02 0.00 -0.00 -0.00 -0.00 0.02 0.01 0.02 56 1 0.02 0.00 -0.06 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0.00 -0.02 0.00 75 6 -0.01 0.00 -0.02 -0.00 0.00 -0.00 0.07 -0.05 0.07 76 6 -0.02 0.01 -0.01 -0.00 -0.00 0.00 0.07 -0.03 0.00 77 1 -0.00 -0.02 -0.02 0.00 -0.00 0.00 -0.08 0.26 -0.03 78 1 -0.03 -0.00 -0.02 -0.01 0.00 -0.01 0.36 0.00 0.18 79 1 -0.00 -0.02 0.01 -0.00 -0.00 0.00 0.04 0.18 -0.15 80 1 -0.03 -0.00 -0.04 0.00 -0.00 0.00 0.11 0.06 0.23 81 1 -0.03 -0.01 0.02 -0.33 -0.08 0.18 -0.02 -0.00 0.01 82 1 0.02 0.06 0.03 0.24 0.41 0.36 0.02 0.02 0.03 83 1 0.00 -0.01 0.02 0.05 -0.23 0.20 0.00 -0.03 0.01 84 1 -0.02 0.02 0.01 -0.16 0.04 0.05 -0.01 -0.01 0.00 85 1 0.24 -0.25 0.15 -0.01 0.00 0.00 0.05 -0.05 0.01 86 6 -0.04 -0.02 0.05 0.00 0.00 -0.00 -0.02 -0.05 -0.02 87 6 -0.08 -0.03 -0.02 0.01 0.00 0.00 -0.08 -0.02 -0.00 88 1 -0.07 -0.05 -0.06 0.01 0.00 0.00 -0.06 -0.00 0.00 89 1 0.02 -0.02 -0.08 0.01 0.00 0.00 -0.11 -0.01 0.00 90 1 -0.19 -0.10 -0.05 0.01 0.00 0.00 -0.08 -0.01 0.00 91 6 0.02 -0.02 -0.00 -0.00 0.00 -0.00 0.03 -0.05 0.02 92 1 0.00 0.05 -0.06 -0.00 -0.01 -0.00 0.02 0.01 0.02 93 1 0.09 -0.10 0.01 -0.01 0.00 -0.00 0.04 -0.02 0.03 94 1 0.05 0.01 -0.06 -0.01 0.00 -0.00 0.08 -0.08 0.06 95 6 -0.02 0.02 0.11 -0.00 -0.00 -0.00 0.01 0.01 -0.03 96 1 0.06 0.07 -0.01 -0.01 -0.00 0.01 0.06 0.05 -0.13 97 1 0.01 0.07 0.16 -0.00 -0.00 -0.00 0.02 0.04 0.01 98 1 -0.02 0.07 0.22 -0.00 -0.01 -0.01 0.01 0.04 0.02 67 68 69 A A A Frequencies -- 654.1465 657.1175 660.3014 Red. masses -- 3.2069 2.6606 3.7602 Frc consts -- 0.8085 0.6769 0.9659 IR Inten -- 79.5839 12.7932 1.9383 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.06 0.04 -0.02 -0.01 0.01 -0.02 -0.00 0.00 2 1 -0.07 -0.01 0.03 -0.02 -0.00 0.01 -0.03 0.02 -0.01 3 8 -0.12 -0.05 -0.01 -0.03 -0.01 -0.00 -0.01 -0.01 0.00 4 3 0.20 0.08 0.05 0.06 0.03 0.01 0.01 0.01 -0.01 5 8 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.01 -0.02 0.03 6 6 0.01 0.01 0.02 -0.00 0.00 0.01 -0.02 0.00 -0.05 7 8 -0.13 0.04 -0.09 -0.01 0.02 -0.12 -0.00 0.00 -0.00 8 8 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 9 6 -0.07 -0.06 0.13 -0.04 0.05 -0.09 -0.00 -0.00 0.00 10 1 -0.10 -0.01 0.47 -0.04 0.03 -0.24 -0.00 -0.00 0.01 11 1 0.02 0.23 -0.03 0.08 -0.10 0.03 0.00 0.00 -0.00 12 6 -0.00 -0.01 -0.06 0.15 -0.11 -0.00 0.00 -0.00 -0.00 13 1 0.08 -0.01 -0.08 0.54 -0.12 0.00 0.01 -0.00 -0.00 14 1 0.01 0.07 0.06 0.00 0.25 -0.07 -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 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 17 1 0.01 -0.01 0.01 0.00 -0.01 0.00 -0.00 0.00 -0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 20 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.10 0.01 -0.11 0.02 0.00 -0.02 0.02 -0.01 -0.01 22 6 -0.05 -0.03 0.04 -0.01 -0.01 0.01 -0.01 0.00 0.00 23 6 -0.00 0.00 -0.03 -0.00 0.00 -0.01 -0.03 0.02 0.03 24 1 -0.00 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 0.01 0.02 25 1 0.00 -0.01 -0.04 0.00 -0.00 -0.01 -0.01 0.01 0.04 26 6 -0.03 0.03 0.01 -0.01 0.01 0.00 -0.00 -0.01 0.03 27 6 0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.05 0.04 -0.05 28 1 -0.02 0.00 0.02 -0.01 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47 1 -0.04 0.03 0.04 -0.01 0.01 0.01 -0.02 0.02 -0.04 48 6 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.10 -0.06 0.11 49 1 0.02 0.01 -0.00 0.01 0.00 -0.00 -0.09 -0.00 0.07 50 1 -0.01 0.01 0.01 -0.00 0.00 0.00 -0.12 -0.02 0.08 51 6 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.17 -0.15 0.12 52 1 -0.00 0.01 0.01 0.00 -0.00 0.01 0.23 -0.09 0.05 53 6 -0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.08 0.05 -0.05 54 6 -0.01 -0.01 -0.01 -0.01 -0.00 -0.01 0.01 0.08 -0.05 55 1 -0.02 -0.00 -0.02 -0.01 -0.00 -0.01 0.19 -0.05 0.12 56 1 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.10 -0.27 57 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.09 0.05 0.04 58 1 0.00 0.02 0.01 -0.00 0.01 0.01 -0.02 -0.08 -0.08 59 1 0.00 -0.02 0.01 -0.00 -0.01 0.01 -0.02 0.14 -0.08 60 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.07 0.17 0.04 61 1 -0.01 -0.01 0.02 -0.00 -0.00 0.01 0.21 0.05 -0.03 62 6 0.01 0.01 0.00 0.00 0.00 -0.00 -0.15 0.01 0.06 63 1 0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.23 -0.07 0.17 64 1 0.02 0.00 -0.00 0.01 -0.00 -0.00 0.03 -0.07 0.06 65 6 -0.01 0.00 -0.01 -0.00 0.00 -0.01 0.04 -0.09 -0.08 66 1 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.05 0.05 -0.21 67 1 -0.01 -0.01 -0.02 -0.01 -0.00 -0.01 0.06 0.11 0.06 68 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.02 0.04 -0.06 69 1 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.15 -0.17 0.07 70 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.10 0.30 0.04 71 6 -0.00 0.01 0.01 -0.00 0.01 0.00 -0.04 -0.08 -0.11 72 1 -0.00 0.01 0.01 -0.00 0.00 0.01 0.17 -0.05 -0.05 73 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 74 6 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 75 6 0.11 -0.08 0.06 -0.15 0.07 0.04 0.00 -0.00 0.00 76 6 0.07 -0.01 -0.06 0.01 -0.08 0.20 0.00 -0.00 0.00 77 1 -0.07 0.29 -0.05 -0.12 0.01 0.04 -0.00 0.01 -0.00 78 1 0.45 -0.02 0.21 -0.16 0.08 -0.06 0.01 0.00 0.00 79 1 0.05 0.13 -0.16 -0.01 0.24 -0.04 0.00 0.01 -0.00 80 1 0.06 0.07 0.11 0.18 -0.00 0.51 0.00 0.00 0.01 81 1 0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 82 1 -0.01 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 83 1 -0.00 0.02 -0.01 -0.00 0.01 -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 -0.04 0.03 0.00 -0.01 0.00 0.01 -0.05 0.05 -0.09 86 6 0.01 0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 87 6 0.06 0.02 0.00 0.01 0.00 0.00 0.01 0.00 0.00 88 1 0.04 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 0.00 89 1 0.08 0.01 -0.00 0.02 0.00 -0.00 0.01 0.00 0.00 90 1 0.05 0.01 -0.00 0.01 0.00 -0.00 0.01 0.00 0.00 91 6 -0.02 0.04 -0.02 -0.01 0.01 -0.00 -0.00 0.00 -0.00 92 1 -0.02 0.00 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 93 1 -0.03 0.02 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 94 1 -0.06 0.06 -0.04 -0.01 0.01 -0.01 -0.01 0.01 -0.01 95 6 -0.01 -0.00 0.03 -0.00 -0.00 0.01 -0.00 -0.00 0.00 96 1 -0.04 -0.03 0.09 -0.01 -0.01 0.02 -0.00 -0.00 0.01 97 1 -0.02 -0.03 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 98 1 -0.01 -0.03 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 70 71 72 A A A Frequencies -- 661.4441 663.4698 664.1066 Red. masses -- 3.6925 3.6240 3.6040 Frc consts -- 0.9518 0.9399 0.9365 IR Inten -- 4.9548 0.3350 1.2633 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 0.01 -0.00 -0.01 -0.00 0.00 0.01 2 1 0.03 -0.01 0.01 0.02 -0.02 -0.01 -0.00 0.01 0.01 3 8 0.01 0.01 -0.00 0.01 0.01 0.00 0.00 -0.01 -0.00 4 3 -0.02 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.01 5 8 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.01 0.01 -0.02 6 6 -0.00 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 0.03 7 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 8 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 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 1 -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 -0.01 0.00 0.00 0.01 -0.00 0.00 14 1 0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.00 0.01 -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 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 18 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 19 1 -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 6 -0.02 0.01 0.01 -0.01 -0.01 0.01 -0.01 0.00 -0.00 22 6 0.01 0.00 -0.00 0.01 0.00 -0.01 0.00 -0.00 0.00 23 6 0.08 -0.07 -0.10 0.01 0.00 0.01 -0.05 0.00 0.04 24 1 0.09 0.02 -0.21 -0.04 -0.03 0.07 0.14 0.12 -0.20 25 1 0.06 0.05 0.00 -0.01 -0.03 -0.06 0.03 0.14 0.30 26 6 -0.05 0.00 -0.08 0.02 0.01 -0.00 -0.04 -0.08 0.02 27 6 0.12 -0.16 0.14 0.01 0.02 0.01 -0.11 -0.01 -0.07 28 1 0.15 -0.06 0.19 -0.01 -0.04 -0.01 0.05 0.16 -0.06 29 6 -0.12 -0.07 0.02 0.02 -0.00 0.02 -0.07 0.05 -0.10 30 1 -0.26 0.04 -0.01 0.08 -0.01 -0.00 -0.21 0.02 0.01 31 1 0.02 0.10 0.04 -0.02 -0.02 -0.03 0.01 0.03 0.09 32 6 -0.03 0.01 -0.02 -0.01 0.03 0.00 0.07 -0.14 -0.04 33 1 0.06 0.30 0.12 -0.01 -0.00 -0.02 0.03 -0.08 0.04 34 1 0.11 -0.24 0.16 -0.02 0.06 -0.02 0.03 -0.17 0.03 35 6 -0.08 -0.03 -0.06 -0.03 -0.02 0.04 0.18 0.11 -0.15 36 1 0.06 -0.00 0.15 -0.03 -0.04 0.00 0.16 0.18 -0.10 37 6 0.04 0.05 -0.13 -0.02 -0.02 0.00 0.07 0.09 0.06 38 1 0.07 -0.08 0.07 0.01 0.01 0.02 -0.06 -0.01 -0.04 39 1 0.13 -0.08 -0.26 0.01 -0.00 -0.00 -0.07 0.02 0.10 40 6 -0.12 0.05 0.00 0.02 -0.01 -0.02 -0.09 0.02 0.03 41 1 0.05 -0.06 0.09 0.04 -0.01 0.02 -0.28 0.06 -0.15 42 1 -0.27 -0.09 0.02 -0.01 -0.02 0.01 0.15 0.12 -0.08 43 6 0.07 0.03 0.10 -0.01 0.03 -0.02 0.00 -0.14 0.04 44 1 -0.02 0.04 -0.01 -0.01 0.06 0.01 0.11 -0.30 -0.04 45 1 -0.04 -0.02 -0.03 -0.01 0.01 0.01 0.09 0.05 -0.08 46 6 0.05 0.19 0.10 -0.02 -0.03 -0.05 0.03 0.07 0.16 47 1 0.09 0.06 0.20 -0.02 -0.05 -0.03 0.08 0.19 0.01 48 6 -0.02 -0.02 0.03 -0.00 -0.02 -0.02 0.03 -0.00 -0.02 49 1 0.00 0.01 0.01 0.29 0.16 -0.03 0.09 0.03 -0.02 50 1 -0.05 0.00 0.04 -0.20 0.12 0.22 -0.02 0.03 0.04 51 6 0.05 -0.05 0.02 -0.03 -0.06 -0.06 -0.02 0.01 -0.03 52 1 0.06 -0.02 0.03 0.02 0.13 0.09 -0.03 0.03 0.03 53 6 -0.03 -0.00 -0.00 -0.02 -0.08 -0.05 0.00 -0.03 0.01 54 6 -0.01 0.01 -0.04 0.00 0.03 -0.13 -0.02 -0.02 -0.03 55 1 0.04 -0.02 0.01 -0.17 0.04 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74 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 75 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 76 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 77 1 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 78 1 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 79 1 -0.00 -0.01 0.01 -0.00 -0.01 0.00 0.00 0.00 -0.00 80 1 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 0.00 0.01 81 1 -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 0.03 -0.03 0.03 0.03 -0.02 0.01 -0.01 -0.01 0.04 86 6 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 87 6 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 88 1 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 89 1 -0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 90 1 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 91 6 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 92 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 93 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 94 1 0.01 -0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 95 6 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 96 1 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 -0.00 -0.00 97 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 98 1 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 73 74 75 A A A Frequencies -- 666.6022 688.7984 704.5926 Red. masses -- 4.2930 4.1220 5.4839 Frc consts -- 1.1239 1.1522 1.6041 IR Inten -- 28.5831 12.5174 14.7927 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.01 0.03 -0.11 -0.02 -0.00 -0.01 0.00 2 1 -0.01 0.08 0.12 -0.03 0.02 0.02 -0.01 -0.00 -0.01 3 8 0.02 0.00 -0.02 -0.06 0.04 0.03 -0.01 0.00 -0.00 4 3 -0.04 -0.03 0.06 0.04 0.00 0.02 0.07 -0.03 -0.05 5 8 0.05 0.08 -0.13 0.03 0.00 -0.01 -0.00 -0.00 0.01 6 6 -0.00 0.06 0.24 -0.06 0.06 0.03 -0.00 -0.00 -0.00 7 8 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 8 8 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.35 -0.00 9 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 10 1 0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.01 -0.01 11 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 12 6 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 13 1 -0.03 0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 14 1 0.00 -0.02 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 15 6 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.05 0.05 0.14 16 1 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.17 -0.17 17 1 0.01 -0.01 0.01 0.00 -0.01 0.00 0.14 -0.04 0.22 18 6 -0.01 -0.00 -0.01 0.00 0.00 0.00 -0.21 -0.05 -0.17 19 1 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 0.01 -0.06 -0.15 20 1 -0.01 -0.00 -0.01 0.00 0.00 0.01 -0.27 -0.13 -0.38 21 6 -0.01 0.04 -0.01 -0.08 -0.03 -0.03 0.00 -0.00 -0.01 22 6 0.01 0.01 0.01 0.01 -0.04 -0.02 -0.00 -0.01 -0.00 23 6 -0.01 0.01 0.00 0.07 -0.08 0.17 0.00 -0.00 0.00 24 1 -0.02 -0.02 0.04 0.02 -0.03 0.15 0.00 -0.00 0.00 25 1 -0.01 -0.02 -0.04 0.02 -0.04 0.15 0.00 -0.00 0.00 26 6 -0.00 0.02 0.01 0.11 -0.09 -0.06 -0.00 -0.00 0.00 27 6 0.00 0.02 -0.02 0.02 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-0.00 0.00 -0.00 46 6 0.00 -0.03 -0.03 -0.09 -0.05 -0.05 -0.00 0.00 0.00 47 1 -0.02 -0.03 -0.02 0.14 -0.13 -0.10 -0.00 0.00 0.00 48 6 0.12 -0.07 0.05 0.03 -0.01 0.01 -0.01 0.00 -0.00 49 1 0.10 -0.00 -0.01 0.02 -0.01 0.00 -0.01 0.00 0.00 50 1 0.05 0.01 0.01 0.03 -0.01 -0.00 -0.01 0.00 -0.00 51 6 0.14 -0.04 0.01 0.03 -0.02 0.02 -0.01 0.00 -0.00 52 1 0.05 -0.12 0.16 0.01 -0.04 0.04 0.00 0.01 -0.01 53 6 -0.06 -0.08 0.14 -0.01 0.00 0.01 0.00 0.00 -0.00 54 6 -0.17 -0.12 -0.12 -0.02 -0.01 -0.01 0.01 0.01 0.01 55 1 -0.08 -0.10 -0.10 0.01 -0.02 0.00 0.01 0.01 0.01 56 1 -0.14 -0.10 -0.19 -0.02 -0.02 -0.04 0.01 0.01 0.01 57 6 0.03 0.09 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.00 58 1 -0.02 0.21 0.06 -0.01 -0.00 -0.01 0.00 -0.01 -0.00 59 1 -0.01 -0.04 0.09 -0.00 0.02 -0.00 0.00 0.00 -0.00 60 6 -0.08 -0.03 -0.05 -0.02 -0.00 -0.00 0.00 0.00 0.00 61 1 -0.04 -0.17 0.20 -0.00 -0.02 0.02 0.00 0.01 -0.01 62 6 0.03 0.03 -0.03 -0.00 0.00 -0.00 -0.00 -0.00 0.00 63 1 -0.10 -0.07 0.18 -0.02 -0.01 0.03 0.00 0.00 -0.01 64 1 0.29 -0.00 0.02 0.04 0.00 0.01 -0.01 0.00 0.00 65 6 -0.02 -0.00 -0.10 0.00 -0.00 -0.01 0.00 -0.00 0.00 66 1 -0.04 -0.06 0.12 -0.01 0.00 0.01 0.00 0.00 -0.01 67 1 -0.21 -0.07 -0.19 -0.03 0.01 -0.01 0.01 0.00 0.01 68 6 -0.03 0.05 0.04 -0.00 0.00 -0.00 0.00 -0.01 -0.01 69 1 0.06 -0.02 -0.03 0.01 -0.00 -0.01 0.00 -0.01 -0.00 70 1 0.04 0.11 -0.03 0.00 0.01 -0.00 0.00 -0.01 -0.00 71 6 -0.00 0.07 -0.06 0.00 0.00 -0.03 0.00 -0.00 -0.00 72 1 0.03 -0.04 0.04 0.01 -0.01 -0.02 0.00 0.00 -0.01 73 6 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.13 -0.07 0.12 74 6 -0.00 -0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.30 -0.02 75 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 76 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 77 1 0.01 -0.01 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 78 1 -0.01 -0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 79 1 -0.00 -0.02 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 80 1 -0.01 -0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 81 1 0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.18 -0.05 82 1 0.01 -0.01 0.01 -0.00 -0.01 -0.00 0.15 -0.13 0.15 83 1 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.11 -0.18 0.03 84 1 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.02 -0.31 -0.02 85 1 -0.10 -0.04 0.31 -0.13 0.07 0.01 -0.00 -0.00 -0.00 86 6 -0.01 -0.02 -0.01 0.01 0.03 0.02 0.00 0.00 0.00 87 6 -0.04 -0.01 0.00 0.07 0.02 -0.00 0.01 0.00 -0.00 88 1 -0.02 0.00 0.01 0.05 -0.01 -0.02 0.01 0.00 -0.00 89 1 -0.07 -0.01 0.01 0.14 0.01 -0.02 0.01 0.00 -0.00 90 1 -0.02 0.01 0.01 0.05 -0.01 -0.01 0.01 0.00 -0.00 91 6 0.02 -0.02 0.01 -0.04 0.06 -0.03 -0.00 0.01 -0.00 92 1 0.01 -0.00 0.02 -0.03 0.04 -0.04 -0.00 0.00 -0.00 93 1 0.02 -0.00 0.02 -0.04 0.03 -0.04 -0.00 0.01 -0.00 94 1 0.04 -0.05 0.04 -0.07 0.09 -0.07 -0.01 0.01 -0.01 95 6 0.01 0.00 -0.04 -0.02 -0.00 0.08 -0.00 -0.00 0.01 96 1 0.02 0.02 -0.07 -0.04 -0.03 0.13 -0.01 -0.00 0.01 97 1 0.01 0.01 -0.02 -0.02 -0.02 0.05 -0.00 -0.00 0.01 98 1 0.01 0.01 -0.02 -0.02 -0.02 0.05 -0.00 -0.00 0.01 76 77 78 A A A Frequencies -- 738.4566 747.8418 778.8468 Red. masses -- 4.2084 4.6393 4.3163 Frc consts -- 1.3521 1.5287 1.5427 IR Inten -- 5.1601 10.3390 3.3935 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.08 -0.06 0.06 0.11 0.05 -0.06 0.08 2 1 -0.02 0.02 -0.14 0.05 -0.06 0.06 0.08 -0.06 0.06 3 8 0.04 0.04 0.04 -0.06 -0.09 -0.03 -0.06 -0.00 -0.01 4 3 -0.02 -0.01 -0.02 0.04 0.01 -0.01 0.02 0.01 0.00 5 8 0.00 -0.02 0.06 -0.02 -0.01 0.05 0.00 -0.00 0.01 6 6 -0.01 0.02 -0.19 0.04 -0.05 -0.16 -0.04 0.01 -0.02 7 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 8 -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 1 -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 1 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 1 -0.00 0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 0.00 18 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 19 1 0.00 0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.00 20 1 -0.00 -0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 21 6 -0.05 -0.10 0.00 0.11 0.14 0.01 -0.01 0.07 -0.01 22 6 -0.01 -0.07 -0.06 0.01 0.11 0.08 0.02 0.04 0.04 23 6 -0.01 0.01 -0.05 0.01 -0.02 0.08 0.08 -0.05 -0.15 24 1 -0.02 0.02 -0.05 0.02 -0.03 0.09 0.13 -0.09 -0.15 25 1 -0.01 0.01 -0.05 0.02 -0.02 0.09 0.13 -0.10 -0.14 26 6 0.01 -0.01 -0.02 -0.04 0.03 0.03 0.07 -0.06 -0.01 27 6 -0.01 0.01 -0.02 0.02 -0.02 0.04 -0.08 0.08 -0.13 28 1 -0.04 0.02 0.01 0.07 -0.04 0.00 -0.04 0.04 -0.18 29 6 -0.01 -0.00 -0.00 0.02 0.00 0.01 -0.22 -0.04 -0.03 30 1 -0.03 0.01 -0.00 0.06 -0.01 0.01 -0.24 -0.06 -0.01 31 1 0.01 0.01 0.00 0.01 -0.01 0.01 -0.23 -0.08 0.00 32 6 -0.02 -0.05 0.02 0.03 0.10 -0.03 0.07 -0.07 -0.03 33 1 -0.02 -0.05 0.02 0.04 0.10 -0.04 0.08 -0.09 -0.05 34 1 -0.03 -0.06 0.03 0.04 0.11 -0.04 0.10 -0.07 -0.05 35 6 -0.03 -0.02 0.02 0.05 0.04 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72 1 -0.08 -0.09 0.22 -0.06 -0.06 0.17 -0.01 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 6 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 75 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 76 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 77 1 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 -0.01 81 1 -0.00 -0.00 0.00 0.00 0.00 0.01 -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 0.00 0.01 -0.01 -0.00 -0.01 0.00 84 1 0.01 -0.01 -0.00 0.01 -0.02 -0.00 -0.00 0.00 0.00 85 1 -0.01 0.16 -0.29 0.13 0.03 -0.20 0.01 -0.02 0.01 86 6 -0.00 -0.00 -0.00 0.00 0.02 0.01 0.01 0.03 0.02 87 6 0.10 0.02 -0.01 -0.16 -0.03 0.01 -0.07 -0.01 0.01 88 1 0.11 0.02 -0.01 -0.18 -0.04 0.01 -0.09 -0.03 -0.00 89 1 0.12 0.02 -0.01 -0.16 -0.03 0.01 -0.02 -0.01 -0.00 90 1 0.11 0.02 -0.01 -0.18 -0.04 0.01 -0.09 -0.03 -0.00 91 6 -0.05 0.08 -0.05 0.09 -0.12 0.07 0.04 -0.05 0.03 92 1 -0.06 0.08 -0.05 0.09 -0.15 0.08 0.04 -0.08 0.03 93 1 -0.06 0.08 -0.05 0.10 -0.14 0.08 0.04 -0.08 0.03 94 1 -0.06 0.09 -0.05 0.08 -0.12 0.07 0.01 -0.03 0.01 95 6 -0.03 -0.01 0.10 0.05 0.02 -0.16 0.02 0.01 -0.06 96 1 -0.03 -0.01 0.11 0.04 0.01 -0.15 0.00 -0.01 -0.03 97 1 -0.03 -0.01 0.11 0.05 0.01 -0.19 0.02 -0.01 -0.10 98 1 -0.03 -0.01 0.11 0.05 0.01 -0.19 0.02 -0.01 -0.10 79 80 81 A A A Frequencies -- 788.6462 808.5301 811.3783 Red. masses -- 3.3148 3.0273 1.2595 Frc consts -- 1.2147 1.1660 0.4885 IR Inten -- 0.5026 11.3524 6.0284 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.12 0.10 -0.08 0.01 -0.01 0.01 2 1 -0.01 0.01 -0.02 -0.15 0.08 -0.03 0.02 -0.01 0.01 3 8 -0.00 -0.01 0.00 0.03 -0.02 0.02 -0.00 0.00 -0.00 4 3 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 5 8 0.00 0.01 0.02 -0.01 0.00 -0.00 0.00 -0.00 -0.00 6 6 0.01 0.01 -0.10 0.06 -0.03 0.02 -0.01 0.00 0.00 7 8 0.00 0.00 0.00 0.02 0.00 0.02 0.02 -0.00 0.02 8 8 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.03 -0.02 9 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 -0.01 10 1 0.00 -0.00 -0.00 0.01 0.00 0.01 0.01 0.00 0.01 11 1 -0.00 -0.00 0.00 -0.02 0.02 -0.03 -0.02 0.02 -0.03 12 6 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 13 1 -0.00 0.00 0.00 0.02 0.00 0.01 0.02 0.00 0.01 14 1 0.00 -0.00 0.00 -0.03 0.04 -0.03 -0.03 0.03 -0.03 15 6 0.00 0.00 -0.00 0.00 0.01 -0.01 0.02 0.04 -0.04 16 1 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.05 -0.01 0.05 17 1 -0.00 0.01 -0.00 -0.01 0.04 -0.02 -0.04 0.14 -0.09 18 6 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.03 -0.03 0.02 19 1 0.01 0.01 0.00 0.07 0.04 0.01 0.27 0.18 0.04 20 1 -0.00 -0.01 -0.01 -0.02 -0.05 -0.08 -0.09 -0.18 -0.31 21 6 0.01 -0.00 0.00 0.04 -0.03 0.03 -0.01 0.00 -0.00 22 6 -0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 23 6 0.00 -0.00 0.01 -0.02 -0.00 0.16 0.00 -0.00 -0.02 24 1 0.01 -0.01 0.01 -0.02 -0.00 0.16 0.00 -0.00 -0.02 25 1 0.01 -0.01 0.01 -0.03 -0.00 0.15 0.00 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-0.04 -0.00 0.02 0.01 0.00 -0.00 63 1 0.21 -0.00 -0.15 -0.03 0.00 0.02 0.01 0.00 0.00 64 1 0.12 -0.02 -0.11 -0.04 0.00 0.02 0.01 0.00 -0.00 65 6 -0.08 -0.04 -0.16 0.01 -0.01 -0.02 -0.00 0.00 0.00 66 1 -0.08 -0.03 -0.23 0.04 -0.04 -0.02 -0.01 0.01 0.01 67 1 -0.03 -0.02 -0.14 0.03 -0.05 -0.03 -0.01 0.01 0.01 68 6 -0.04 0.01 0.10 0.01 0.02 -0.01 -0.00 -0.01 0.00 69 1 -0.06 -0.00 0.20 -0.01 0.04 -0.03 0.00 -0.01 0.01 70 1 -0.07 0.02 0.19 0.00 -0.02 -0.03 0.00 -0.00 0.00 71 6 0.02 -0.10 -0.03 0.01 0.02 0.02 -0.00 -0.00 -0.01 72 1 -0.02 -0.27 0.09 0.05 0.02 0.03 -0.01 -0.00 -0.01 73 6 0.00 0.00 0.00 0.01 0.00 0.01 0.02 0.02 0.03 74 6 -0.00 -0.00 0.00 -0.01 0.00 0.02 -0.05 -0.00 0.08 75 6 0.00 0.00 -0.00 -0.00 -0.01 -0.02 -0.01 -0.01 -0.02 76 6 0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 77 1 0.00 -0.00 -0.00 -0.06 0.07 0.02 -0.06 0.07 0.02 78 1 -0.00 -0.00 -0.00 0.10 0.01 -0.00 0.09 0.01 -0.00 79 1 0.00 -0.00 0.00 0.03 0.06 -0.08 0.03 0.06 -0.08 80 1 -0.00 0.00 -0.00 0.00 0.03 0.10 -0.00 0.03 0.09 81 1 0.01 -0.00 0.01 0.06 -0.02 0.02 0.24 -0.06 0.09 82 1 -0.00 0.00 -0.01 -0.02 0.01 -0.04 -0.07 0.03 -0.17 83 1 0.00 0.02 -0.01 0.01 0.11 -0.06 0.04 0.44 -0.27 84 1 0.01 -0.02 -0.00 0.07 -0.11 -0.03 0.28 -0.43 -0.11 85 1 0.00 0.09 -0.16 -0.05 0.05 -0.05 0.01 -0.01 0.01 86 6 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 87 6 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 88 1 -0.00 -0.00 -0.00 0.02 0.01 0.00 -0.00 -0.00 -0.00 89 1 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 90 1 -0.00 -0.00 -0.00 0.02 0.01 0.00 -0.00 -0.00 -0.00 91 6 0.00 -0.00 0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00 92 1 0.00 -0.00 0.00 -0.01 0.02 -0.00 0.00 -0.00 0.00 93 1 0.00 -0.00 0.00 -0.01 0.02 -0.01 0.00 -0.00 0.00 94 1 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 95 6 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 96 1 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 97 1 0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.00 -0.00 -0.00 98 1 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.00 -0.00 -0.00 82 83 84 A A A Frequencies -- 811.8076 823.7552 826.8696 Red. masses -- 1.5056 2.6397 2.6571 Frc consts -- 0.5846 1.0553 1.0704 IR Inten -- 12.7884 0.9334 3.9352 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.01 -0.03 -0.02 2 1 0.01 -0.01 0.00 0.01 -0.03 -0.06 -0.01 0.00 -0.01 3 8 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.01 0.00 4 3 -0.01 -0.02 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 5 8 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 6 6 -0.00 0.00 -0.00 0.02 -0.01 -0.00 -0.01 0.01 -0.01 7 8 0.08 0.00 0.09 -0.00 -0.00 -0.00 0.00 0.00 0.00 8 8 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 9 6 0.02 0.01 -0.04 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 10 1 0.06 0.02 0.06 -0.00 -0.00 -0.00 -0.00 0.00 0.00 11 1 -0.09 0.10 -0.14 0.00 -0.00 0.00 -0.00 0.00 -0.00 12 6 -0.04 0.01 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 13 1 0.10 0.01 0.06 -0.00 0.00 -0.00 -0.00 0.00 0.00 14 1 -0.13 0.15 -0.12 0.00 -0.01 0.00 0.00 -0.00 -0.00 15 6 -0.01 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 16 1 0.01 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 17 1 0.01 -0.04 0.02 0.00 -0.01 0.00 -0.00 0.00 -0.00 18 6 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 19 1 -0.08 -0.05 -0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.00 20 1 0.03 0.05 0.09 0.00 0.01 0.02 -0.00 -0.00 -0.00 21 6 -0.00 0.00 -0.00 0.01 0.00 0.01 -0.02 0.01 0.01 22 6 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.02 0.01 23 6 0.00 -0.00 -0.01 -0.03 0.01 0.03 -0.04 -0.02 -0.02 24 1 0.00 -0.00 -0.01 -0.04 0.04 0.00 0.02 0.06 -0.13 25 1 0.00 -0.00 -0.02 -0.06 0.05 0.05 -0.06 0.09 0.09 26 6 0.01 -0.01 0.00 -0.02 -0.00 -0.02 -0.00 -0.06 -0.03 27 6 -0.01 0.00 -0.00 0.01 -0.04 0.03 -0.05 -0.07 0.03 28 1 -0.02 0.01 0.01 -0.01 -0.07 0.02 -0.20 -0.23 0.02 29 6 -0.00 -0.00 0.01 0.05 0.01 -0.01 0.13 -0.02 0.06 30 1 0.00 -0.01 0.01 0.04 0.04 -0.03 0.14 -0.08 0.13 31 1 -0.01 -0.01 0.01 0.06 0.04 -0.02 0.13 -0.06 0.10 32 6 -0.00 0.00 0.01 -0.01 0.00 -0.01 -0.08 0.06 0.01 33 1 -0.02 -0.01 0.01 0.01 0.05 0.01 -0.18 0.13 0.13 34 1 -0.02 0.01 0.01 0.02 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-0.00 0.01 -0.00 -0.00 0.03 -0.01 -0.01 90 1 -0.00 -0.00 -0.00 -0.03 -0.02 -0.00 -0.06 -0.03 -0.00 91 6 0.00 -0.00 0.00 0.01 -0.01 0.01 0.02 -0.02 0.02 92 1 0.00 -0.00 0.00 0.02 -0.03 0.01 0.03 -0.06 0.01 93 1 0.00 -0.00 0.00 0.01 -0.03 0.01 0.02 -0.06 0.02 94 1 -0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.02 0.01 -0.02 95 6 0.00 0.00 -0.00 0.01 0.01 -0.02 0.01 0.01 -0.03 96 1 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.01 0.02 97 1 0.00 -0.00 -0.00 0.01 -0.01 -0.04 0.01 -0.01 -0.07 98 1 0.00 -0.00 -0.00 0.01 -0.01 -0.04 0.01 -0.01 -0.06 85 86 87 A A A Frequencies -- 831.1361 839.7019 876.2562 Red. masses -- 2.6010 2.9028 1.5646 Frc consts -- 1.0586 1.2059 0.7078 IR Inten -- 2.9363 9.2666 11.6425 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.07 -0.11 0.04 -0.00 -0.00 -0.01 2 1 -0.00 0.02 0.03 0.06 -0.06 0.03 -0.00 -0.00 -0.00 3 8 0.00 0.00 -0.00 -0.06 0.01 0.01 -0.00 0.00 0.00 4 3 -0.00 -0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.00 5 8 0.02 0.02 -0.02 0.01 -0.00 0.00 0.00 0.00 0.00 6 6 -0.00 0.01 0.05 -0.04 0.02 -0.01 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 -0.00 0.00 -0.06 0.01 0.05 8 8 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 0.03 0.04 0.06 10 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.32 11 1 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.08 -0.27 0.23 12 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.06 -0.04 -0.04 13 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.31 -0.04 0.01 14 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.17 0.30 0.02 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 0.01 0.01 -0.01 17 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 18 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 19 1 0.01 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 20 1 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.01 21 6 -0.01 0.00 -0.00 -0.04 0.03 -0.02 -0.00 -0.00 0.00 22 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.00 -0.00 -0.00 23 6 -0.02 0.00 0.00 -0.05 0.07 -0.05 0.00 0.00 -0.00 24 1 -0.01 0.03 -0.02 -0.25 0.18 -0.05 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0.02 -0.04 -0.02 -0.00 -0.00 0.00 62 6 -0.02 -0.08 -0.08 -0.02 0.00 0.01 0.00 0.00 -0.00 63 1 -0.10 -0.28 -0.19 -0.02 0.01 0.02 -0.00 -0.00 0.00 64 1 -0.01 -0.20 -0.16 -0.02 0.00 0.02 0.00 -0.00 -0.00 65 6 0.09 -0.01 0.12 0.00 -0.01 -0.02 -0.00 0.00 -0.00 66 1 0.15 -0.07 0.10 0.03 -0.03 -0.04 -0.00 0.00 -0.00 67 1 0.12 -0.05 0.11 0.02 -0.02 -0.02 -0.00 0.00 -0.00 68 6 -0.00 0.04 -0.08 0.01 0.01 -0.00 0.00 -0.00 0.00 69 1 0.09 -0.02 -0.19 -0.00 0.03 -0.03 0.00 -0.00 -0.00 70 1 0.09 0.12 -0.22 -0.01 -0.02 -0.00 0.00 -0.00 -0.00 71 6 -0.09 0.10 0.06 0.01 0.01 0.01 -0.00 0.00 0.00 72 1 -0.22 0.10 0.00 0.05 0.01 0.03 -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 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 75 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.11 0.04 0.03 76 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.04 -0.11 77 1 -0.00 0.00 0.00 -0.01 0.01 0.00 0.25 -0.30 0.20 78 1 0.00 0.00 -0.00 0.01 0.00 0.00 -0.21 -0.01 -0.21 79 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.15 0.23 -0.28 80 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.20 -0.00 0.16 81 1 0.00 -0.00 0.00 0.01 0.00 0.00 0.02 0.01 0.00 82 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 83 1 0.00 0.01 -0.01 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 84 1 0.00 -0.01 -0.00 0.01 -0.01 -0.00 0.01 0.00 0.01 85 1 -0.02 0.01 0.05 -0.01 0.00 0.01 -0.00 0.00 -0.00 86 6 0.00 0.00 0.00 0.01 0.05 0.03 0.00 0.00 0.00 87 6 -0.00 0.00 0.00 -0.05 0.00 0.01 -0.00 0.00 0.00 88 1 -0.00 -0.00 -0.00 -0.10 -0.05 -0.02 -0.01 -0.00 -0.00 89 1 0.00 -0.00 -0.00 0.06 -0.01 -0.01 0.01 -0.00 -0.00 90 1 -0.00 -0.00 -0.00 -0.10 -0.05 -0.01 -0.01 -0.00 -0.00 91 6 0.00 -0.00 0.00 0.03 -0.03 0.03 0.00 -0.00 0.00 92 1 0.00 -0.00 0.00 0.05 -0.10 0.02 0.00 -0.01 0.00 93 1 0.00 -0.00 0.00 0.04 -0.10 0.03 0.00 -0.01 0.00 94 1 -0.00 0.00 -0.00 -0.04 0.03 -0.04 -0.00 0.00 -0.00 95 6 0.00 0.00 -0.00 0.02 0.02 -0.04 0.00 0.00 -0.00 96 1 -0.00 -0.00 0.00 -0.02 -0.03 0.05 -0.00 -0.00 0.01 97 1 0.00 -0.00 -0.00 0.02 -0.02 -0.11 0.00 -0.00 -0.01 98 1 0.00 -0.00 -0.00 0.02 -0.02 -0.10 0.00 -0.00 -0.01 88 89 90 A A A Frequencies -- 882.7853 886.3036 899.8982 Red. masses -- 1.7975 2.5107 1.6307 Frc consts -- 0.8253 1.1620 0.7781 IR Inten -- 12.2810 58.6856 0.1378 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 0.10 0.03 0.17 -0.00 0.00 -0.01 2 1 0.02 -0.00 0.02 0.20 -0.07 0.15 -0.02 0.01 0.02 3 8 -0.00 -0.00 -0.01 -0.02 -0.01 -0.04 0.00 0.00 0.00 4 3 -0.01 0.00 0.00 -0.01 -0.00 -0.01 0.00 -0.00 0.00 5 8 -0.00 0.00 0.00 -0.00 0.01 0.01 0.00 0.00 0.00 6 6 -0.00 -0.00 -0.00 -0.04 -0.00 -0.04 0.01 -0.00 -0.02 7 8 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 8 8 -0.04 -0.07 -0.08 0.01 0.01 0.01 -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 0.01 0.00 -0.00 -0.02 -0.00 0.00 0.00 11 1 0.00 0.01 -0.01 -0.01 -0.01 0.01 -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 0.00 -0.00 0.00 -0.00 14 1 0.01 -0.01 -0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.00 15 6 -0.04 0.09 0.03 0.01 -0.02 -0.00 -0.00 0.00 -0.00 16 1 0.18 0.30 -0.21 -0.03 -0.05 0.03 0.00 0.00 -0.00 17 1 0.08 -0.27 0.08 -0.02 0.05 -0.02 0.00 -0.00 -0.00 18 6 0.01 -0.05 -0.06 0.00 0.01 0.01 0.00 -0.00 0.00 19 1 -0.25 -0.03 -0.10 0.04 0.01 0.02 0.00 -0.00 0.00 20 1 0.03 0.09 0.17 -0.00 -0.02 -0.03 0.00 0.00 0.00 21 6 -0.00 0.01 -0.00 0.00 0.09 -0.01 -0.00 -0.00 -0.00 22 6 0.00 0.00 0.00 0.01 0.02 0.02 -0.00 -0.00 -0.00 23 6 -0.00 0.00 -0.00 -0.03 0.02 -0.05 0.01 -0.00 0.00 24 1 0.00 0.00 -0.01 0.00 0.02 -0.07 -0.00 -0.00 0.01 25 1 -0.01 0.01 0.00 -0.07 0.09 -0.01 0.00 -0.00 -0.01 26 6 -0.00 0.00 0.01 0.01 0.01 0.07 0.00 -0.00 -0.01 27 6 -0.00 -0.00 0.00 -0.03 -0.02 0.04 0.00 0.00 0.00 28 1 -0.01 -0.00 0.01 -0.13 -0.01 0.12 0.01 -0.01 -0.01 29 6 0.01 0.00 -0.00 0.06 0.00 -0.01 -0.01 0.01 0.01 30 1 0.00 0.01 -0.01 0.01 0.08 -0.05 0.03 -0.01 0.01 31 1 0.01 0.00 0.00 0.10 0.02 0.04 -0.03 -0.01 -0.02 32 6 0.00 0.00 0.00 0.01 0.02 0.01 -0.01 -0.01 -0.01 33 1 -0.01 -0.00 0.00 -0.08 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0.11 0.05 -0.00 -0.00 -0.00 89 1 -0.03 0.00 0.00 -0.22 0.01 0.04 0.00 0.00 -0.00 90 1 0.02 0.01 0.00 0.19 0.12 0.02 -0.01 -0.00 -0.00 91 6 -0.01 0.00 -0.01 -0.06 0.03 -0.06 0.00 0.00 0.00 92 1 -0.01 0.02 -0.00 -0.09 0.21 -0.03 0.00 -0.01 0.00 93 1 -0.01 0.03 -0.01 -0.07 0.21 -0.05 -0.00 -0.00 -0.00 94 1 0.01 -0.01 0.01 0.12 -0.11 0.11 -0.01 0.00 0.00 95 6 -0.00 -0.01 0.01 -0.03 -0.05 0.06 0.00 0.00 -0.00 96 1 0.01 0.01 -0.02 0.07 0.07 -0.19 -0.00 -0.00 0.01 97 1 -0.01 0.01 0.03 -0.03 0.06 0.24 0.00 -0.00 -0.00 98 1 -0.01 0.01 0.02 -0.05 0.07 0.21 0.00 -0.00 -0.01 91 92 93 A A A Frequencies -- 902.7238 903.9816 904.6763 Red. masses -- 1.5645 1.5527 1.5662 Frc consts -- 0.7512 0.7476 0.7552 IR Inten -- 0.2618 1.2507 2.8372 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.01 0.00 -0.02 -0.01 -0.01 -0.02 2 1 0.01 -0.00 0.02 -0.03 0.01 -0.02 -0.02 0.01 -0.03 3 8 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 0.01 4 3 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 5 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 6 0.00 -0.00 -0.00 0.01 -0.00 0.01 0.00 0.00 0.01 7 8 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 8 8 -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 0.01 0.00 -0.00 -0.00 11 1 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.00 0.01 12 6 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 13 1 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 14 1 0.00 -0.00 0.01 -0.01 0.01 -0.02 0.01 -0.00 0.01 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 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 19 1 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 6 -0.00 0.01 -0.00 0.00 -0.01 0.00 0.00 -0.02 -0.00 22 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 23 6 0.01 -0.02 0.00 -0.03 0.04 -0.01 -0.03 -0.00 -0.00 24 1 0.02 -0.00 -0.02 -0.05 0.02 0.03 -0.00 0.04 -0.06 25 1 0.02 -0.00 0.03 -0.03 0.01 -0.05 0.02 0.01 0.06 26 6 0.00 0.00 -0.01 0.00 -0.02 0.03 0.01 0.02 0.01 27 6 -0.01 -0.00 0.00 0.02 0.00 -0.01 -0.01 -0.02 -0.01 28 1 0.02 -0.01 -0.02 -0.05 0.04 0.06 0.01 0.05 0.02 29 6 -0.00 0.02 0.00 0.00 -0.05 -0.00 0.03 -0.05 -0.09 30 1 0.06 -0.02 0.00 -0.14 0.05 -0.01 -0.34 0.09 -0.01 31 1 -0.05 -0.01 -0.05 0.11 0.01 0.11 0.30 0.14 0.15 32 6 -0.02 -0.01 -0.00 0.05 0.01 0.01 0.04 0.01 0.12 33 1 -0.02 0.03 0.02 0.03 -0.09 -0.06 -0.08 -0.40 -0.09 34 1 0.00 -0.04 0.02 -0.02 0.10 -0.05 -0.14 0.36 -0.15 35 6 0.01 0.00 0.00 -0.01 -0.00 -0.01 0.01 -0.01 0.00 36 1 -0.02 0.03 0.00 0.05 -0.06 0.00 -0.05 0.03 -0.03 37 6 0.03 -0.03 0.01 -0.09 0.08 -0.02 -0.03 0.01 -0.00 38 1 -0.01 0.04 -0.17 0.03 -0.09 0.41 0.04 0.01 0.12 39 1 -0.09 0.04 0.13 0.22 -0.09 -0.33 0.01 -0.09 -0.10 40 6 0.01 0.04 -0.03 -0.01 -0.08 0.06 0.01 0.02 -0.09 41 1 0.12 -0.01 0.06 -0.28 0.05 -0.15 0.25 -0.07 0.11 42 1 -0.13 -0.04 0.03 0.31 0.09 -0.07 -0.27 -0.14 0.01 43 6 -0.03 0.00 0.02 0.07 -0.01 -0.03 -0.02 0.01 0.08 44 1 0.06 -0.10 -0.00 -0.13 0.23 0.01 0.10 -0.18 -0.01 45 1 0.02 0.11 -0.05 -0.04 -0.25 0.11 0.08 0.21 -0.02 46 6 -0.00 -0.01 0.00 -0.01 0.01 -0.01 -0.00 0.02 -0.00 47 1 -0.02 -0.01 0.01 0.02 0.01 -0.03 0.07 -0.05 0.02 48 6 -0.03 -0.02 -0.05 -0.02 -0.01 -0.03 -0.00 -0.00 -0.01 49 1 0.15 0.06 -0.03 0.09 0.04 -0.02 0.01 0.01 -0.01 50 1 -0.15 0.07 0.08 -0.09 0.04 0.05 -0.01 0.00 0.01 51 6 -0.00 -0.02 -0.01 -0.00 -0.01 -0.01 -0.00 0.00 0.00 52 1 0.05 0.07 -0.02 0.02 0.03 -0.01 0.00 0.00 -0.00 53 6 0.03 0.00 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 54 6 -0.08 0.02 0.02 -0.03 0.01 0.01 0.01 -0.00 -0.00 55 1 0.14 -0.06 0.18 0.05 -0.02 0.06 -0.03 0.01 -0.03 56 1 -0.05 -0.11 -0.22 -0.02 -0.04 -0.08 -0.00 0.00 0.03 57 6 0.05 0.00 0.00 0.02 0.00 0.01 -0.00 -0.00 0.01 58 1 0.04 0.05 0.03 0.03 -0.01 0.00 0.01 -0.04 -0.01 59 1 0.01 -0.05 0.03 0.01 0.01 -0.00 0.00 0.04 -0.02 60 6 -0.02 0.02 0.01 -0.01 0.01 0.00 -0.00 0.00 -0.00 61 1 0.02 -0.04 0.07 0.01 -0.02 0.02 0.00 0.00 -0.01 62 6 -0.01 0.02 -0.06 -0.01 0.01 -0.03 -0.01 0.01 -0.01 63 1 -0.13 -0.11 0.08 -0.07 -0.05 0.05 -0.02 -0.01 0.03 64 1 0.20 -0.02 -0.02 0.10 -0.01 -0.01 0.03 -0.01 -0.01 65 6 -0.06 -0.04 0.04 -0.02 -0.01 0.02 0.00 0.00 -0.00 66 1 -0.09 0.10 -0.23 -0.04 0.04 -0.07 -0.00 -0.00 0.01 67 1 0.17 0.09 0.18 0.06 0.03 0.06 -0.00 -0.01 -0.01 68 6 0.12 0.02 0.03 0.05 0.01 0.02 -0.00 -0.00 0.01 69 1 -0.20 0.38 -0.08 -0.09 0.16 -0.02 -0.00 0.00 0.00 70 1 -0.11 -0.42 -0.06 -0.05 -0.18 -0.02 -0.00 -0.00 0.01 71 6 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 72 1 -0.08 -0.02 -0.02 -0.04 -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 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 6 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 76 6 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.01 77 1 -0.01 0.00 0.01 0.01 -0.00 -0.02 -0.01 0.00 0.01 78 1 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 79 1 0.00 0.00 -0.01 -0.00 -0.01 0.02 0.00 0.00 -0.01 80 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 81 1 -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 -0.01 -0.00 -0.03 0.02 -0.01 -0.02 0.01 -0.00 86 6 -0.00 -0.01 -0.00 0.00 0.01 0.00 0.00 0.02 0.01 87 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 88 1 0.01 0.00 0.00 -0.02 -0.01 -0.00 -0.03 -0.02 -0.01 89 1 -0.01 0.00 0.00 0.02 -0.00 -0.00 0.04 -0.00 -0.01 90 1 0.01 0.00 0.00 -0.01 -0.01 -0.00 -0.03 -0.02 -0.00 91 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 92 1 -0.00 0.01 -0.00 0.01 -0.01 0.00 0.01 -0.03 0.00 93 1 -0.00 0.01 -0.00 0.01 -0.02 0.00 0.01 -0.03 0.01 94 1 0.01 -0.01 0.00 -0.01 0.01 -0.01 -0.02 0.02 -0.02 95 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 96 1 0.00 0.00 -0.01 -0.01 -0.01 0.02 -0.01 -0.01 0.04 97 1 -0.00 0.00 0.01 0.00 -0.00 -0.02 0.00 -0.01 -0.04 98 1 -0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 -0.01 -0.03 94 95 96 A A A Frequencies -- 905.3817 907.4770 917.6053 Red. masses -- 1.5528 1.5483 3.1489 Frc consts -- 0.7500 0.7512 1.5622 IR Inten -- 0.1591 0.1792 5.2137 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 2 1 0.01 -0.00 0.01 -0.00 0.01 -0.01 0.01 -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 3 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 5 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 6 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 7 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.02 0.01 -0.02 8 8 -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 -0.02 0.03 -0.15 10 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.07 0.05 -0.06 11 1 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.22 0.18 -0.31 12 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.14 0.04 -0.04 13 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.05 0.05 -0.09 14 1 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.26 0.19 -0.26 15 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 16 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 17 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 19 1 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 0.00 -0.00 21 6 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 6 0.00 -0.00 -0.00 -0.09 -0.10 -0.01 -0.00 -0.01 -0.00 24 1 0.00 -0.00 -0.00 0.21 0.12 -0.41 0.02 0.01 -0.03 25 1 0.00 0.00 -0.00 0.02 0.16 0.44 0.00 0.01 0.02 26 6 0.00 -0.00 -0.00 -0.02 -0.02 -0.00 0.00 0.00 0.00 27 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 28 1 0.00 -0.00 -0.00 0.05 0.06 0.01 0.00 0.00 0.00 29 6 -0.00 0.01 0.00 -0.03 0.07 0.03 0.00 0.01 -0.00 30 1 0.03 -0.01 -0.00 0.26 -0.01 -0.07 0.01 0.00 -0.01 31 1 -0.02 -0.01 -0.02 -0.24 -0.12 -0.10 -0.01 -0.00 -0.01 32 6 -0.00 -0.00 -0.01 0.06 0.01 0.03 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51 6 0.01 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 52 1 0.02 0.05 0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 53 6 -0.01 -0.03 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 54 6 0.02 0.05 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 55 1 0.09 0.04 0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 56 1 0.02 0.00 -0.07 -0.00 -0.00 0.01 -0.00 -0.00 0.00 57 6 -0.02 -0.01 0.10 -0.00 -0.00 0.00 0.00 0.00 -0.00 58 1 0.04 -0.33 -0.11 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 59 1 0.06 0.30 -0.12 0.00 0.00 -0.00 0.00 -0.00 0.00 60 6 -0.02 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 61 1 0.01 0.02 -0.10 0.00 0.00 -0.00 0.00 -0.00 -0.00 62 6 -0.01 -0.04 -0.03 -0.00 0.00 0.00 -0.00 0.00 -0.00 63 1 0.02 0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 64 1 -0.04 -0.06 -0.04 0.00 -0.00 0.00 0.00 -0.00 -0.00 65 6 0.05 0.09 -0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 66 1 0.03 -0.04 0.37 0.00 -0.00 0.00 0.00 -0.00 0.00 67 1 -0.22 -0.16 -0.28 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 68 6 -0.00 0.01 0.05 -0.00 -0.00 -0.00 0.00 -0.00 0.00 69 1 -0.04 0.04 0.05 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 70 1 -0.02 -0.04 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 71 6 0.02 0.01 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 72 1 -0.03 -0.07 0.05 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 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 75 6 -0.00 0.00 0.00 -0.01 0.00 0.00 0.26 -0.07 -0.02 76 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.05 -0.01 0.26 77 1 -0.00 -0.00 0.00 -0.01 0.00 0.01 0.36 -0.15 -0.17 78 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.15 -0.10 -0.03 79 1 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.21 -0.03 0.35 80 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.06 -0.06 0.18 81 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -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 0.01 0.01 -0.01 -0.00 0.00 -0.00 0.01 -0.00 0.00 86 6 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 87 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 88 1 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 89 1 -0.01 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 90 1 0.01 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 91 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 92 1 -0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 93 1 -0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 94 1 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 95 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 96 1 0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.00 97 1 -0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 98 1 -0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 97 98 99 A A A Frequencies -- 922.6387 923.6835 933.4426 Red. masses -- 3.4009 2.7827 3.0666 Frc consts -- 1.7057 1.3988 1.5743 IR Inten -- 6.4974 0.7605 34.8114 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.03 0.02 -0.00 0.11 -0.11 0.00 2 1 0.04 -0.05 -0.03 -0.07 0.07 0.06 0.12 -0.05 -0.07 3 8 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.02 0.04 -0.01 4 3 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.02 -0.01 -0.00 5 8 -0.00 -0.01 -0.00 0.00 0.02 0.01 0.02 0.01 0.01 6 6 -0.02 -0.00 0.06 0.04 0.00 -0.09 -0.04 0.04 -0.07 7 8 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.01 0.00 0.00 8 8 0.03 -0.08 -0.01 0.01 -0.03 -0.00 -0.00 0.01 0.00 9 6 0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 -0.00 0.01 10 1 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 11 1 0.02 0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.01 12 6 -0.00 0.00 0.01 -0.00 0.00 0.01 0.00 -0.00 -0.01 13 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 14 1 -0.00 0.01 0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.02 15 6 0.05 -0.08 0.10 0.02 -0.05 0.04 -0.00 -0.01 -0.01 16 1 -0.06 -0.23 0.14 -0.04 -0.13 0.04 -0.01 -0.02 -0.02 17 1 -0.01 -0.03 0.04 -0.01 -0.03 0.02 -0.00 -0.01 -0.00 18 6 -0.13 -0.06 -0.15 -0.06 -0.04 -0.08 0.00 -0.01 0.00 19 1 -0.20 -0.24 -0.15 -0.10 -0.16 -0.08 -0.00 -0.03 0.00 20 1 -0.09 -0.14 -0.04 -0.04 -0.08 -0.00 0.00 -0.01 0.00 21 6 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.05 -0.06 -0.04 22 6 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.01 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-0.30 0.11 0.04 -0.08 0.05 60 6 0.06 -0.01 0.04 -0.09 0.01 -0.05 -0.02 -0.02 -0.07 61 1 0.11 -0.06 0.05 -0.17 0.11 -0.07 0.01 -0.01 -0.16 62 6 -0.03 -0.01 0.02 0.05 0.01 -0.03 -0.03 0.02 -0.02 63 1 -0.03 -0.02 -0.00 0.05 0.04 -0.00 -0.09 -0.02 0.09 64 1 -0.02 0.01 0.03 0.02 -0.02 -0.05 0.09 -0.05 -0.04 65 6 -0.01 -0.03 0.03 0.01 0.04 -0.04 -0.01 0.01 -0.05 66 1 0.02 -0.01 -0.10 -0.03 0.02 0.14 0.00 -0.02 0.01 67 1 0.05 0.05 0.09 -0.06 -0.08 -0.14 -0.06 0.01 -0.06 68 6 0.01 0.02 -0.01 -0.01 -0.02 0.02 0.01 -0.05 0.03 69 1 -0.01 0.04 -0.01 0.02 -0.05 0.02 0.02 -0.02 -0.09 70 1 -0.03 0.00 0.05 0.04 0.01 -0.08 -0.02 -0.08 0.06 71 6 0.02 -0.02 -0.03 -0.04 0.03 0.04 0.03 0.05 0.03 72 1 0.05 0.02 -0.05 -0.09 -0.05 0.08 0.10 0.06 0.06 73 6 0.14 0.05 0.13 0.08 0.03 0.07 0.01 0.00 0.01 74 6 -0.07 0.21 -0.08 -0.04 0.12 -0.04 -0.01 0.01 -0.01 75 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 76 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 77 1 -0.01 0.01 0.01 -0.01 0.00 0.00 -0.00 0.01 -0.02 78 1 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 79 1 0.02 0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 80 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.01 81 1 0.30 0.00 0.17 0.17 -0.01 0.11 0.02 -0.01 0.02 82 1 0.12 -0.01 0.06 0.06 -0.01 0.02 0.01 -0.00 -0.00 83 1 -0.11 0.14 -0.05 -0.08 0.06 -0.03 -0.02 -0.00 -0.01 84 1 -0.10 0.31 -0.03 -0.06 0.17 -0.02 -0.01 0.01 -0.01 85 1 0.07 -0.13 0.17 -0.12 0.20 -0.26 0.11 -0.02 -0.01 86 6 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.07 0.02 87 6 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.02 0.04 0.01 88 1 -0.00 -0.00 -0.00 0.02 0.01 0.00 -0.15 -0.08 -0.03 89 1 0.01 0.00 -0.00 -0.02 0.00 0.00 0.21 -0.00 -0.02 90 1 -0.00 -0.00 -0.00 0.02 0.01 0.00 -0.07 -0.09 -0.01 91 6 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.03 -0.02 0.04 92 1 0.00 -0.00 -0.00 -0.01 0.02 -0.01 0.05 -0.11 0.02 93 1 0.00 -0.01 0.00 -0.00 0.01 -0.00 0.04 -0.12 0.03 94 1 -0.00 0.00 -0.00 0.02 -0.01 0.01 -0.06 0.06 -0.06 95 6 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.04 -0.01 96 1 -0.00 -0.00 0.01 0.01 0.01 -0.03 -0.05 -0.06 0.19 97 1 -0.00 -0.00 -0.01 -0.00 0.01 0.02 0.03 -0.04 -0.17 98 1 0.00 -0.00 -0.00 -0.00 0.01 0.02 0.02 -0.06 -0.08 100 101 102 A A A Frequencies -- 934.9219 941.3736 943.0751 Red. masses -- 3.0355 1.7340 1.7149 Frc consts -- 1.5633 0.9054 0.8986 IR Inten -- 90.1929 1.4772 1.4995 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 2 1 0.01 0.00 0.00 0.01 -0.00 -0.01 -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 3 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 6 6 -0.00 0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.00 0.00 7 8 -0.04 -0.02 -0.04 0.00 0.00 0.00 -0.00 -0.00 -0.00 8 8 0.06 -0.16 -0.06 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 6 0.07 0.00 -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 0.00 0.00 -0.00 11 1 0.14 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 -0.04 0.02 0.07 0.00 -0.00 -0.00 -0.00 0.00 0.00 13 1 -0.00 0.02 0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 14 1 -0.03 0.05 0.11 -0.00 -0.00 -0.00 -0.00 0.00 0.00 15 6 0.11 0.06 0.17 0.00 0.00 -0.00 -0.00 -0.00 0.00 16 1 0.13 0.19 0.44 0.00 0.00 0.00 -0.00 -0.00 -0.00 17 1 -0.01 0.19 0.05 0.00 0.01 -0.00 -0.00 -0.01 0.00 18 6 -0.14 0.18 -0.10 -0.00 0.00 -0.00 0.00 0.00 0.00 19 1 -0.12 0.35 -0.10 -0.00 -0.00 -0.00 0.00 0.01 0.00 20 1 -0.12 0.13 -0.08 -0.00 0.00 0.00 0.00 0.00 -0.00 21 6 -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 6 -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 -0.01 0.00 0.01 0.00 -0.00 -0.00 25 1 0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 26 6 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 27 6 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 28 1 -0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 29 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 30 1 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 31 1 0.00 -0.00 0.01 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-0.00 -0.00 0.00 50 1 -0.01 0.00 -0.00 -0.00 0.01 -0.01 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 0.02 0.02 0.00 -0.00 -0.00 0.02 -0.00 -0.00 -0.00 53 6 -0.00 -0.01 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 54 6 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.00 0.00 -0.00 55 1 0.00 -0.01 0.02 0.01 0.00 0.01 -0.00 0.00 -0.00 56 1 0.01 0.00 0.00 -0.00 -0.01 0.01 -0.00 0.00 0.00 57 6 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 58 1 -0.01 0.02 0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.00 59 1 0.00 -0.03 0.01 0.00 -0.01 0.00 -0.00 0.00 -0.00 60 6 -0.01 0.00 -0.01 0.00 -0.00 -0.01 0.00 0.00 0.00 61 1 -0.02 0.01 -0.02 0.01 -0.00 -0.02 -0.00 0.00 0.01 62 6 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 63 1 -0.00 0.00 0.01 -0.01 -0.00 0.01 0.00 -0.00 0.00 64 1 0.01 -0.01 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 65 6 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 66 1 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 67 1 -0.00 -0.01 -0.02 -0.01 0.01 -0.00 0.00 -0.00 0.00 68 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 69 1 0.00 -0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 0.00 70 1 0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.00 0.01 -0.00 71 6 -0.00 0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 72 1 -0.00 -0.01 0.01 0.02 0.01 0.00 -0.00 -0.00 -0.00 73 6 -0.06 -0.07 -0.07 -0.00 -0.00 -0.00 0.00 0.00 -0.00 74 6 0.02 -0.06 0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 75 6 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 76 6 0.00 -0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 77 1 -0.03 0.00 0.08 0.00 0.00 -0.00 -0.00 -0.00 0.00 78 1 0.02 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 79 1 0.10 -0.02 -0.03 -0.00 -0.00 0.00 0.00 -0.00 -0.00 80 1 0.02 0.00 0.03 0.00 -0.00 -0.00 0.00 0.00 0.00 81 1 -0.34 0.10 -0.18 -0.00 -0.01 0.00 0.00 0.01 -0.01 82 1 0.00 0.09 0.09 -0.00 -0.00 0.00 0.00 0.00 -0.00 83 1 0.19 0.08 0.16 0.00 0.00 0.00 0.00 -0.00 -0.00 84 1 0.15 -0.02 0.13 0.00 0.00 0.00 -0.00 -0.01 -0.01 85 1 -0.00 0.01 -0.02 0.01 -0.00 -0.00 -0.00 0.00 0.00 86 6 -0.00 0.00 -0.00 0.07 -0.07 0.10 -0.12 -0.02 0.07 87 6 -0.00 0.00 0.00 -0.04 -0.07 0.06 0.12 0.06 0.05 88 1 -0.01 -0.00 -0.00 0.32 0.12 -0.07 0.12 -0.04 -0.13 89 1 0.01 -0.00 -0.00 -0.20 0.05 -0.09 0.46 0.07 -0.11 90 1 -0.00 -0.00 -0.00 -0.36 0.04 -0.03 -0.16 -0.11 -0.05 91 6 0.00 -0.00 0.00 -0.05 0.14 -0.01 -0.06 -0.03 0.05 92 1 0.00 -0.00 0.00 -0.02 -0.08 -0.11 -0.12 0.29 -0.22 93 1 0.00 -0.00 0.00 -0.01 -0.15 -0.03 0.27 -0.23 0.12 94 1 -0.00 0.00 -0.00 -0.28 0.34 -0.28 0.15 -0.02 -0.05 95 6 -0.00 0.00 0.00 0.07 -0.05 -0.07 -0.03 -0.02 -0.12 96 1 -0.00 -0.00 0.01 -0.01 0.10 -0.30 0.21 0.06 -0.36 97 1 0.00 -0.00 -0.01 -0.12 0.04 0.28 0.17 0.10 -0.15 98 1 0.00 -0.00 0.00 0.02 0.14 -0.28 -0.02 0.04 0.27 103 104 105 A A A Frequencies -- 945.0642 947.5292 948.5218 Red. masses -- 3.4102 2.0842 2.0417 Frc consts -- 1.7945 1.1025 1.0823 IR Inten -- 71.8780 3.9667 4.6605 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.00 -0.02 0.02 0.02 -0.00 -0.00 0.00 2 1 0.00 -0.01 -0.01 -0.00 0.00 -0.05 -0.00 0.00 -0.00 3 8 0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.00 4 3 -0.01 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.01 5 8 0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 0.00 6 6 0.00 0.01 -0.00 0.02 0.00 -0.02 0.00 -0.00 -0.00 7 8 -0.13 -0.08 -0.15 0.01 0.00 0.01 0.01 0.01 0.01 8 8 -0.02 0.05 0.01 0.00 -0.00 0.00 -0.02 -0.03 -0.08 9 6 0.23 0.02 -0.07 -0.01 -0.00 0.00 -0.02 0.00 -0.00 10 1 0.11 0.04 -0.05 -0.00 -0.00 0.00 -0.01 0.00 0.00 11 1 0.45 0.00 0.01 -0.02 -0.00 0.00 -0.04 0.01 -0.02 12 6 -0.13 0.10 0.22 0.00 -0.00 -0.01 0.02 -0.01 -0.01 13 1 -0.06 0.09 0.08 0.00 -0.00 -0.00 0.01 -0.01 -0.00 14 1 -0.12 0.16 0.36 0.00 -0.01 -0.02 0.02 -0.02 -0.01 15 6 -0.04 -0.03 -0.05 0.00 0.01 -0.00 -0.02 -0.15 0.10 16 1 -0.05 -0.09 -0.15 0.01 0.02 0.01 -0.09 -0.29 -0.00 17 1 -0.01 -0.09 -0.02 0.00 0.02 0.00 -0.07 -0.26 0.02 18 6 0.06 -0.05 0.05 -0.01 -0.00 -0.01 0.03 0.06 0.09 19 1 0.08 -0.06 0.06 -0.02 -0.01 -0.01 0.18 0.30 0.09 20 1 0.04 -0.03 0.01 -0.00 0.00 0.01 -0.01 0.03 -0.13 21 6 -0.00 -0.00 0.00 0.01 0.02 0.01 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.02 0.01 -0.00 0.00 0.00 23 6 -0.00 0.00 0.00 -0.01 0.01 0.01 -0.00 0.00 0.00 24 1 -0.00 0.00 0.00 -0.04 0.04 -0.00 -0.01 0.00 0.00 25 1 -0.00 0.00 0.00 -0.05 0.04 0.01 -0.00 0.00 0.00 26 6 -0.00 0.00 -0.00 -0.00 0.01 -0.04 -0.00 -0.00 -0.00 27 6 -0.00 -0.00 -0.00 0.02 -0.03 0.00 0.00 -0.00 -0.00 28 1 -0.00 -0.01 -0.00 0.07 -0.07 -0.06 0.01 -0.00 -0.00 29 6 0.00 0.00 -0.00 -0.02 0.02 -0.01 -0.00 0.00 -0.00 30 1 -0.00 -0.00 0.00 0.01 -0.01 0.00 -0.00 -0.00 -0.00 31 1 0.00 0.00 -0.00 -0.03 0.06 -0.09 -0.00 0.00 -0.00 32 6 0.00 -0.00 -0.00 0.03 -0.04 0.00 0.00 -0.00 0.00 33 1 0.01 -0.00 -0.00 0.10 -0.07 -0.07 0.01 -0.00 -0.00 34 1 0.00 -0.00 -0.00 -0.03 -0.01 0.00 -0.01 0.00 0.00 35 6 -0.00 -0.00 0.00 0.01 0.03 0.04 0.00 0.00 0.00 36 1 -0.00 0.01 0.01 0.02 0.10 0.13 0.01 0.00 0.01 37 6 0.00 -0.00 -0.00 -0.00 0.01 -0.04 -0.00 0.00 -0.00 38 1 0.00 0.00 -0.00 0.02 -0.00 0.02 -0.00 -0.00 0.00 39 1 -0.00 -0.00 -0.00 0.03 -0.01 -0.08 0.00 -0.00 -0.01 40 6 -0.00 -0.00 0.00 0.04 -0.02 0.00 0.00 -0.00 -0.00 41 1 -0.01 0.00 -0.00 -0.00 0.04 0.02 0.00 0.00 -0.00 42 1 0.00 -0.01 -0.00 0.09 -0.07 -0.07 0.01 -0.00 -0.00 43 6 0.00 0.00 -0.00 -0.02 0.02 -0.01 -0.00 0.00 -0.00 44 1 -0.00 0.00 -0.00 0.02 -0.01 0.00 0.00 -0.00 0.00 45 1 -0.00 -0.00 -0.00 -0.05 0.05 -0.09 -0.00 0.00 -0.01 46 6 0.00 -0.00 0.00 -0.03 -0.03 0.03 -0.00 -0.00 0.00 47 1 -0.00 -0.00 0.01 -0.09 -0.07 0.12 -0.01 -0.00 0.01 48 6 0.00 0.00 -0.01 0.04 0.03 -0.05 0.00 0.00 -0.00 49 1 0.00 0.01 -0.01 -0.00 0.05 -0.08 -0.00 -0.00 -0.00 50 1 -0.00 0.01 -0.01 -0.02 0.13 -0.17 -0.00 0.01 -0.01 51 6 0.00 -0.01 0.01 0.01 -0.02 0.08 0.00 0.00 0.00 52 1 -0.01 -0.02 0.02 -0.08 -0.05 0.28 -0.00 0.00 0.01 53 6 -0.01 0.00 0.00 -0.09 -0.00 -0.00 -0.00 -0.00 -0.00 54 6 0.00 -0.00 0.01 0.03 -0.04 0.10 0.00 -0.00 0.01 55 1 0.01 0.01 -0.00 0.01 0.03 0.04 -0.00 -0.00 0.01 56 1 -0.01 -0.01 0.02 -0.09 -0.16 0.22 -0.00 -0.01 0.01 57 6 -0.00 0.01 -0.00 -0.03 0.02 -0.03 -0.00 -0.00 -0.00 58 1 -0.02 0.00 -0.01 -0.24 0.03 -0.07 -0.01 0.00 -0.00 59 1 0.00 0.01 0.00 0.03 -0.01 0.02 0.00 -0.00 0.00 60 6 0.00 -0.01 -0.01 0.05 -0.02 -0.09 0.00 0.00 -0.00 61 1 0.02 -0.02 -0.02 0.17 -0.07 -0.31 0.00 0.00 -0.02 62 6 -0.01 0.00 0.00 -0.09 0.01 0.01 -0.00 0.00 -0.00 63 1 -0.01 -0.00 0.01 -0.14 -0.02 0.10 -0.01 -0.00 0.01 64 1 0.01 -0.00 0.00 0.02 -0.08 -0.02 0.00 -0.01 -0.00 65 6 -0.00 0.00 -0.00 -0.05 0.02 -0.06 -0.00 0.00 -0.00 66 1 0.00 -0.00 -0.01 -0.02 -0.02 -0.06 -0.00 -0.00 -0.00 67 1 -0.01 0.01 0.00 -0.15 0.11 -0.02 -0.01 0.00 -0.00 68 6 0.00 -0.01 0.00 0.03 -0.04 0.04 0.00 -0.00 0.00 69 1 -0.00 -0.00 -0.01 0.01 0.03 -0.16 0.00 0.00 -0.01 70 1 -0.01 -0.01 0.02 -0.09 -0.13 0.22 -0.00 -0.00 0.01 71 6 0.01 0.01 0.00 0.10 0.04 0.02 0.00 0.00 0.00 72 1 0.03 0.02 -0.00 0.33 0.12 0.06 0.02 0.00 0.00 73 6 0.02 0.04 0.01 -0.00 -0.01 0.00 0.06 0.16 -0.00 74 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.03 -0.06 -0.04 75 6 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.01 76 6 0.02 -0.03 0.01 -0.00 0.00 0.00 -0.01 0.01 -0.01 77 1 -0.11 0.02 0.28 0.00 0.00 -0.02 0.01 -0.01 0.00 78 1 0.11 0.03 -0.05 -0.01 -0.00 0.00 -0.01 -0.01 0.02 79 1 0.39 -0.09 -0.07 -0.01 0.00 0.01 -0.05 0.02 -0.00 80 1 0.05 0.01 0.12 0.00 -0.00 -0.01 -0.01 0.01 -0.02 81 1 0.09 0.03 0.02 -0.00 -0.03 0.01 -0.05 0.56 -0.26 82 1 0.01 -0.02 -0.02 -0.00 -0.00 -0.00 0.08 0.09 0.03 83 1 -0.05 -0.04 -0.05 -0.00 -0.00 0.00 0.03 -0.02 0.01 84 1 -0.09 -0.03 -0.08 0.02 0.01 0.02 -0.28 -0.17 -0.27 85 1 0.01 -0.01 0.01 0.08 -0.01 -0.00 0.00 0.00 -0.00 86 6 0.00 0.00 -0.00 -0.01 -0.01 -0.01 0.00 -0.00 -0.00 87 6 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.00 -0.00 -0.00 88 1 -0.00 0.00 0.00 0.02 0.01 0.01 0.00 0.00 0.00 89 1 -0.01 -0.00 0.00 -0.03 -0.00 0.01 -0.01 -0.00 0.00 90 1 0.00 0.00 0.00 0.04 0.02 0.00 -0.00 0.00 0.00 91 6 0.00 0.00 -0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.00 92 1 0.00 -0.01 0.00 -0.01 0.04 -0.00 0.00 -0.01 0.00 93 1 -0.01 0.00 -0.00 -0.00 0.04 -0.00 -0.01 0.00 -0.00 94 1 -0.00 0.00 -0.00 0.04 -0.04 0.04 -0.01 0.00 -0.00 95 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.00 0.00 96 1 -0.01 -0.00 0.01 0.02 0.01 -0.04 -0.00 -0.00 0.00 97 1 -0.00 -0.00 0.00 0.01 0.01 0.02 -0.00 -0.00 0.01 98 1 0.00 -0.00 -0.01 -0.01 0.01 0.04 0.00 0.00 -0.01 106 107 108 A A A Frequencies -- 954.2877 954.6140 958.5135 Red. masses -- 2.0197 2.1728 2.0406 Frc consts -- 1.0837 1.1666 1.1046 IR Inten -- 0.8803 8.0497 1.1659 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.01 2 1 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.03 3 8 -0.01 -0.00 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 4 3 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.01 -0.01 6 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.07 7 8 0.03 0.00 -0.01 0.07 0.00 -0.03 -0.00 -0.00 -0.00 8 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 9 6 -0.01 -0.02 0.08 -0.03 -0.05 0.16 0.00 0.00 -0.00 10 1 0.03 -0.04 0.02 0.05 -0.08 0.04 0.00 0.00 0.00 11 1 0.06 -0.08 0.14 0.13 -0.18 0.29 0.00 0.01 -0.01 12 6 -0.06 0.02 -0.02 -0.13 0.05 -0.03 0.00 -0.00 0.00 13 1 0.00 0.02 -0.04 0.00 0.05 -0.08 0.00 -0.00 0.00 14 1 -0.11 0.09 -0.13 -0.24 0.18 -0.26 0.00 0.00 0.01 15 6 -0.00 -0.01 0.00 -0.00 -0.01 0.01 -0.00 0.00 -0.00 16 1 -0.00 -0.01 0.00 -0.00 -0.01 0.00 0.00 0.01 -0.01 17 1 -0.00 -0.01 0.00 -0.00 -0.01 0.00 0.00 -0.01 -0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 19 1 0.01 0.01 0.00 0.01 0.02 0.00 0.01 -0.00 0.00 20 1 -0.00 0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.00 21 6 -0.00 -0.03 -0.02 0.00 0.02 0.01 -0.00 -0.00 -0.00 22 6 -0.01 -0.02 -0.01 0.00 0.01 0.01 -0.00 -0.00 -0.00 23 6 -0.03 -0.02 0.00 0.02 0.01 -0.01 0.01 -0.00 -0.00 24 1 0.15 -0.07 -0.06 -0.08 0.04 0.02 0.01 -0.01 0.00 25 1 -0.14 0.15 0.07 0.07 -0.07 -0.04 0.01 -0.01 -0.00 26 6 0.04 0.05 0.00 -0.02 -0.03 -0.00 0.00 -0.00 0.00 27 6 -0.06 -0.09 -0.01 0.03 0.04 0.01 -0.00 0.01 -0.00 28 1 -0.21 -0.29 -0.05 0.12 0.15 0.03 -0.01 0.01 0.01 29 6 0.08 0.02 -0.01 -0.05 -0.01 0.00 0.00 -0.01 0.00 30 1 0.06 0.02 0.01 -0.02 -0.01 -0.01 -0.00 -0.00 0.01 31 1 0.10 0.12 -0.11 -0.06 -0.06 0.05 0.00 -0.02 0.02 32 6 0.04 -0.06 -0.04 -0.02 0.03 0.02 -0.01 0.00 -0.00 33 1 0.07 -0.02 -0.03 -0.04 -0.01 0.01 -0.02 0.01 0.02 34 1 0.20 -0.08 -0.11 -0.11 0.06 0.05 -0.00 -0.01 0.01 35 6 -0.09 0.02 -0.01 0.05 -0.01 0.01 0.00 -0.00 -0.01 36 1 -0.25 0.15 -0.05 0.13 -0.08 0.03 -0.00 -0.01 -0.03 37 6 0.04 0.04 0.00 -0.02 -0.02 -0.00 -0.00 -0.00 0.01 38 1 0.19 0.23 0.01 -0.10 -0.12 -0.02 -0.01 -0.00 0.01 39 1 0.00 0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.01 40 6 -0.07 0.02 0.04 0.04 -0.01 -0.02 -0.00 0.00 -0.00 41 1 -0.16 0.20 0.14 0.09 -0.11 -0.07 0.01 -0.00 0.00 42 1 -0.03 0.05 0.02 0.01 -0.03 -0.01 -0.02 0.01 0.02 43 6 0.01 0.09 0.01 -0.01 -0.05 -0.01 0.01 -0.00 0.00 44 1 -0.01 0.09 -0.01 0.01 -0.05 -0.00 0.00 0.00 0.01 45 1 0.05 0.08 0.11 -0.03 -0.03 -0.07 0.01 -0.01 0.02 46 6 0.04 -0.08 0.01 -0.02 0.04 -0.01 0.00 0.00 -0.01 47 1 0.20 -0.24 0.08 -0.11 0.12 -0.04 0.01 0.02 -0.02 48 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.04 0.05 0.01 49 1 0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.05 -0.13 0.11 50 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.07 0.08 -0.20 51 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.10 0.07 52 1 0.01 0.01 -0.00 -0.00 0.00 0.00 0.06 0.31 0.22 53 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.04 -0.03 54 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.04 -0.01 0.02 55 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.08 -0.17 0.13 56 1 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.03 -0.04 -0.04 57 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.10 0.04 58 1 0.01 -0.00 0.00 -0.00 -0.01 -0.00 -0.09 -0.21 -0.05 59 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.03 -0.05 60 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.10 0.00 61 1 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.13 0.26 -0.07 62 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.07 -0.03 63 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.06 -0.02 -0.08 64 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.14 -0.25 -0.19 65 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.05 -0.08 66 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 -0.02 -0.11 67 1 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.16 -0.13 -0.09 68 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.04 0.09 -0.09 69 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.08 0.10 -0.31 70 1 0.00 0.00 -0.01 0.00 0.00 -0.00 0.04 0.05 -0.17 71 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 -0.05 0.09 72 1 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.09 -0.21 0.24 73 6 0.00 0.01 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 74 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 75 6 -0.03 0.03 -0.05 -0.05 0.05 -0.11 0.00 -0.00 0.00 76 6 0.04 -0.02 0.03 0.08 -0.05 0.07 -0.00 0.00 -0.00 77 1 0.01 0.04 -0.20 0.02 0.08 -0.40 -0.00 -0.00 0.01 78 1 -0.02 0.04 -0.12 -0.03 0.07 -0.25 0.00 -0.00 0.01 79 1 0.12 -0.05 0.03 0.25 -0.11 0.06 -0.00 0.00 -0.00 80 1 0.11 -0.06 0.02 0.23 -0.11 0.05 -0.00 0.00 -0.00 81 1 -0.00 0.02 -0.01 -0.01 0.03 -0.02 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 0.00 0.00 -0.00 84 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 85 1 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.03 -0.01 0.08 86 6 0.01 0.02 0.01 -0.00 -0.01 -0.01 0.00 0.00 0.00 87 6 -0.01 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 88 1 -0.03 -0.02 -0.01 0.02 0.01 0.01 -0.00 -0.00 -0.00 89 1 0.05 0.00 -0.01 -0.03 -0.00 0.01 0.01 0.00 -0.00 90 1 -0.04 -0.03 -0.01 0.03 0.01 0.00 -0.01 -0.00 -0.00 91 6 0.01 0.01 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.00 92 1 0.02 -0.05 0.00 -0.01 0.03 -0.00 0.00 -0.01 0.00 93 1 0.01 -0.05 0.01 -0.00 0.03 -0.00 0.00 -0.01 0.00 94 1 -0.04 0.05 -0.04 0.02 -0.03 0.02 -0.01 0.01 -0.01 95 6 0.01 0.01 -0.01 -0.00 -0.01 0.00 0.00 0.00 -0.00 96 1 -0.02 -0.01 0.05 0.01 0.01 -0.03 -0.00 -0.00 0.01 97 1 -0.00 -0.01 -0.04 0.00 0.01 0.02 -0.00 -0.00 -0.01 98 1 0.01 -0.01 -0.05 -0.01 0.01 0.03 0.00 -0.00 -0.01 109 110 111 A A A Frequencies -- 963.4405 972.6741 975.3737 Red. masses -- 2.1344 1.1994 1.6364 Frc consts -- 1.1673 0.6686 0.9172 IR Inten -- 16.4415 0.0177 5.1374 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.06 0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 1 0.11 -0.05 0.05 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 8 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 4 3 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 5 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 6 6 -0.04 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 7 8 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 -0.00 8 8 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 -0.07 0.09 -0.01 10 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.09 0.04 -0.37 11 1 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.11 -0.20 0.16 12 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.09 -0.09 13 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.36 0.09 -0.13 14 1 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.12 -0.23 -0.08 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 0.01 0.01 0.00 17 1 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 18 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 19 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.01 -0.00 20 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 21 6 -0.02 0.02 -0.01 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 6 -0.09 0.07 0.04 0.00 -0.00 0.00 -0.00 0.00 0.00 24 1 -0.22 0.18 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 25 1 -0.20 0.16 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 26 6 -0.01 0.00 -0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 27 6 0.07 -0.04 -0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 28 1 0.20 -0.09 -0.15 -0.00 -0.00 0.00 0.00 -0.00 -0.00 29 6 -0.04 0.02 -0.07 0.00 -0.00 0.00 0.00 -0.00 -0.00 30 1 -0.10 0.05 -0.07 0.00 -0.00 0.00 -0.00 -0.00 0.00 31 1 0.03 0.20 -0.19 0.00 -0.00 0.00 0.00 0.00 0.00 32 6 0.03 0.03 0.04 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 33 1 0.11 -0.10 -0.11 0.00 0.00 0.00 0.00 0.00 -0.00 34 1 -0.09 0.14 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 35 6 0.02 -0.02 0.10 -0.00 0.00 -0.00 0.00 0.00 0.00 36 1 0.13 0.03 0.30 -0.00 0.00 -0.00 0.00 0.00 0.00 37 6 0.06 -0.04 -0.08 -0.00 0.00 0.00 -0.00 0.00 0.00 38 1 0.00 -0.01 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 39 1 -0.05 0.04 0.04 0.00 0.00 -0.00 0.00 0.00 -0.00 40 6 -0.02 -0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 41 1 -0.12 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.13 -0.09 -0.12 -0.00 0.00 0.00 0.00 0.00 -0.00 43 6 -0.02 0.03 -0.07 0.00 0.00 0.00 0.00 0.00 -0.00 44 1 -0.06 0.07 -0.06 0.00 -0.00 0.00 0.00 0.00 0.00 45 1 -0.18 -0.05 -0.25 0.00 0.00 0.00 -0.00 -0.00 0.00 46 6 0.00 -0.02 0.10 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 47 1 -0.07 -0.13 0.26 -0.00 0.00 -0.00 -0.00 -0.00 0.00 48 6 0.00 -0.01 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 49 1 0.02 -0.04 0.05 0.00 -0.00 0.00 0.00 -0.00 0.00 50 1 0.02 -0.04 0.05 0.00 -0.00 0.00 0.00 -0.00 -0.00 51 6 -0.01 0.02 -0.02 -0.00 0.00 -0.00 -0.00 0.00 0.00 52 1 0.02 0.04 -0.05 -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 6 -0.01 0.02 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 55 1 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 -0.00 0.00 56 1 0.02 0.03 -0.08 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 57 6 0.02 -0.01 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 58 1 0.09 -0.03 0.03 0.01 -0.00 0.00 0.00 -0.00 0.00 59 1 0.02 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 60 6 -0.02 0.01 0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 61 1 -0.08 0.05 0.07 -0.00 0.00 -0.00 -0.00 0.00 -0.00 62 6 0.03 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 63 1 0.02 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 64 1 0.02 -0.00 -0.02 0.01 -0.00 -0.00 0.00 -0.00 -0.00 65 6 0.02 -0.02 0.01 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 0.08 -0.06 -0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 68 6 -0.01 0.01 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 69 1 0.01 -0.02 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 70 1 0.03 0.05 -0.07 0.00 0.00 0.00 0.00 0.00 -0.00 71 6 -0.03 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 72 1 -0.10 -0.04 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 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 75 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.05 0.10 76 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.09 -0.07 0.02 77 1 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.11 -0.01 0.38 78 1 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.17 0.02 -0.22 79 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.41 -0.11 -0.07 80 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.19 0.07 0.15 81 1 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 82 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 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 -0.00 85 1 0.07 -0.06 0.06 0.00 -0.00 0.00 0.00 -0.00 0.00 86 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 87 6 0.00 -0.00 -0.00 -0.01 0.04 -0.06 0.00 -0.00 0.00 88 1 0.01 0.00 0.00 -0.35 -0.10 0.13 0.00 0.00 -0.00 89 1 -0.01 -0.00 0.00 0.03 -0.09 0.14 0.00 0.00 -0.00 90 1 0.01 0.01 0.00 0.38 -0.02 0.05 -0.00 0.00 -0.00 91 6 -0.00 -0.00 -0.00 -0.06 -0.01 0.05 0.00 0.00 -0.00 92 1 -0.00 0.00 -0.00 -0.12 0.27 -0.25 0.00 -0.00 0.00 93 1 0.00 -0.00 -0.00 0.29 -0.23 0.12 -0.00 0.00 -0.00 94 1 0.00 0.00 -0.00 0.13 0.03 -0.10 -0.00 0.00 -0.00 95 6 -0.00 -0.00 0.00 0.07 -0.03 0.02 -0.00 0.00 -0.00 96 1 0.00 0.00 -0.01 -0.15 0.06 -0.04 0.00 -0.00 0.00 97 1 -0.00 0.00 0.01 -0.21 -0.03 0.32 0.00 0.00 -0.00 98 1 -0.00 0.00 0.01 0.02 0.11 -0.37 -0.00 -0.00 0.00 112 113 114 A A A Frequencies -- 981.4883 983.8879 993.6434 Red. masses -- 1.4333 2.1042 2.0547 Frc consts -- 0.8135 1.2002 1.1953 IR Inten -- 2.2750 12.8689 3.5093 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.02 0.01 0.00 -0.00 0.01 -0.01 2 1 0.00 -0.00 0.00 0.01 -0.00 -0.09 -0.00 0.00 -0.02 3 8 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.01 0.00 -0.00 4 3 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 5 8 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.01 0.00 6 6 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.01 7 8 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 8 8 0.05 -0.02 0.01 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 0.01 0.00 -0.00 0.01 -0.00 0.00 -0.00 11 1 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 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 14 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 15 6 -0.09 0.02 -0.02 -0.01 0.00 -0.00 0.00 0.00 0.00 16 1 0.17 0.32 -0.19 0.01 0.02 -0.01 -0.00 -0.00 0.00 17 1 0.06 -0.31 0.08 0.00 -0.02 0.00 -0.00 0.00 -0.00 18 6 -0.09 -0.06 0.02 -0.00 -0.00 0.00 0.00 0.00 0.00 19 1 0.25 0.04 0.06 0.01 0.00 0.00 -0.00 0.00 0.00 20 1 -0.14 -0.24 -0.30 -0.01 -0.01 -0.01 0.00 0.00 0.00 21 6 -0.00 0.00 -0.00 0.01 0.00 0.01 -0.00 -0.03 -0.01 22 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 -0.01 23 6 -0.00 0.00 -0.00 0.02 -0.02 0.00 0.06 -0.03 -0.07 24 1 -0.00 0.00 0.00 0.05 -0.04 0.01 0.15 -0.14 -0.01 25 1 -0.00 0.00 -0.00 0.05 -0.04 0.01 0.15 -0.12 -0.06 26 6 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.03 0.03 0.08 27 6 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.05 0.03 0.04 28 1 0.00 0.00 0.00 -0.03 0.01 0.01 -0.19 0.13 0.19 29 6 -0.00 0.00 -0.00 0.01 0.01 0.02 0.02 0.10 0.03 30 1 -0.00 0.00 -0.00 0.05 -0.02 0.02 0.26 0.09 -0.11 31 1 -0.00 0.00 -0.00 -0.02 -0.03 0.00 -0.15 -0.00 -0.16 32 6 0.00 0.00 0.00 0.01 -0.02 -0.01 0.09 0.02 0.02 33 1 -0.00 -0.00 0.00 0.05 0.01 -0.02 0.12 -0.14 -0.11 34 1 -0.00 0.00 -0.00 0.04 -0.03 -0.02 0.18 0.16 -0.19 35 6 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.05 -0.02 0.05 36 1 0.00 -0.00 0.00 -0.04 0.03 -0.01 -0.08 0.04 0.09 37 6 0.00 -0.00 -0.00 -0.02 0.02 -0.01 0.00 -0.00 -0.08 38 1 -0.00 -0.00 -0.01 0.01 -0.00 0.06 0.01 -0.02 -0.05 39 1 -0.00 0.00 0.00 0.03 -0.01 -0.05 -0.00 -0.02 -0.09 40 6 -0.00 -0.00 0.00 0.02 -0.00 -0.01 -0.02 -0.09 -0.01 41 1 -0.00 -0.00 -0.00 0.04 -0.03 -0.01 -0.09 -0.20 -0.23 42 1 0.00 0.00 -0.00 0.01 -0.03 -0.02 0.14 -0.08 -0.12 43 6 -0.00 0.00 -0.00 -0.01 -0.01 0.02 -0.09 -0.05 0.01 44 1 -0.00 0.00 -0.00 0.02 -0.04 0.02 -0.04 -0.23 -0.17 45 1 -0.00 -0.00 -0.00 0.02 0.03 0.02 -0.02 0.14 -0.14 46 6 0.00 0.00 0.00 -0.01 0.01 -0.00 0.02 0.05 0.06 47 1 0.00 -0.00 0.00 -0.04 0.02 -0.00 -0.02 0.05 0.09 48 6 -0.00 0.00 -0.00 0.11 -0.04 0.02 -0.01 0.01 0.04 49 1 -0.00 0.01 -0.00 0.11 -0.12 0.09 -0.06 -0.05 0.06 50 1 -0.01 0.00 -0.00 0.15 -0.11 0.09 0.07 -0.07 0.03 51 6 0.00 -0.00 0.00 -0.08 0.05 -0.02 0.00 0.02 -0.02 52 1 0.00 -0.00 -0.00 -0.11 0.02 0.04 0.05 0.07 -0.07 53 6 0.00 -0.00 -0.00 -0.08 0.05 -0.02 0.03 0.02 -0.00 54 6 0.00 -0.00 -0.00 -0.04 0.06 0.09 -0.03 -0.03 -0.03 55 1 -0.01 -0.00 -0.01 0.17 0.01 0.22 -0.07 -0.06 -0.01 56 1 0.00 0.01 0.01 -0.08 -0.15 -0.11 -0.06 -0.06 0.01 57 6 -0.00 0.00 -0.00 0.07 -0.05 0.04 -0.02 -0.03 -0.02 58 1 -0.01 0.01 -0.00 0.23 -0.06 0.07 -0.06 -0.01 -0.01 59 1 -0.01 -0.00 0.00 0.23 0.02 0.06 -0.09 -0.06 -0.03 60 6 0.00 -0.00 -0.00 -0.04 0.02 -0.03 0.03 0.03 0.02 61 1 0.00 -0.01 0.00 -0.11 0.13 -0.11 0.03 0.02 0.04 62 6 0.00 -0.00 0.00 -0.01 0.07 -0.10 -0.03 -0.02 -0.00 63 1 0.01 0.01 -0.00 -0.20 -0.10 0.16 -0.04 -0.06 -0.04 64 1 -0.01 0.01 0.01 0.32 -0.06 -0.09 -0.03 -0.05 -0.02 65 6 -0.00 0.00 0.00 0.07 -0.05 0.02 0.02 0.03 -0.01 66 1 -0.01 0.01 0.00 0.20 -0.16 -0.05 0.02 -0.00 0.11 67 1 -0.01 0.01 0.00 0.21 -0.16 -0.02 -0.06 -0.03 -0.07 68 6 0.00 0.00 0.00 -0.07 -0.09 -0.02 0.03 -0.01 0.02 69 1 -0.00 0.01 0.00 0.09 -0.25 -0.01 -0.06 0.07 0.08 70 1 -0.00 -0.00 -0.00 0.02 0.14 0.11 -0.02 -0.09 0.03 71 6 0.00 -0.00 -0.00 -0.03 0.04 -0.00 0.01 0.00 -0.02 72 1 0.00 -0.01 0.00 -0.10 0.14 -0.11 0.03 0.05 -0.05 73 6 0.00 0.01 -0.04 0.00 0.00 -0.00 0.00 -0.00 0.00 74 6 0.08 0.07 0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 75 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 76 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 77 1 0.00 -0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 0.01 78 1 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.01 79 1 -0.01 0.00 0.00 -0.01 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 1 -0.16 0.02 -0.05 -0.01 0.00 -0.00 0.00 -0.00 0.00 82 1 0.15 -0.20 0.26 0.01 -0.01 0.01 -0.00 0.00 -0.00 83 1 0.32 0.13 0.36 0.02 0.01 0.02 -0.00 0.00 -0.00 84 1 -0.17 0.05 -0.13 -0.01 0.00 -0.01 0.00 -0.00 0.00 85 1 -0.00 0.00 -0.00 0.09 -0.06 0.05 -0.02 -0.01 0.01 86 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 87 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 88 1 0.00 0.00 0.00 0.02 0.01 -0.00 -0.03 -0.02 -0.01 89 1 -0.00 0.00 -0.00 -0.02 0.00 -0.00 0.05 0.00 -0.01 90 1 -0.00 0.00 0.00 -0.01 0.01 -0.00 -0.02 -0.02 -0.00 91 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.01 92 1 0.00 -0.00 0.00 0.00 0.00 0.01 0.01 -0.03 -0.00 93 1 -0.00 0.00 -0.00 -0.01 0.02 -0.01 0.01 -0.03 0.00 94 1 0.00 -0.00 0.00 0.01 -0.01 0.01 -0.03 0.03 -0.03 95 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 96 1 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.02 -0.01 0.04 97 1 0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.01 -0.03 98 1 -0.00 0.00 0.00 -0.00 -0.00 0.02 0.01 -0.01 -0.03 115 116 117 A A A Frequencies -- 994.7844 996.3302 1002.0114 Red. masses -- 2.0545 2.0915 2.3190 Frc consts -- 1.1979 1.2232 1.3718 IR Inten -- 1.1624 0.6600 14.7042 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.01 -0.01 -0.01 0.07 -0.05 0.05 2 1 0.01 -0.02 0.00 0.02 -0.00 -0.01 0.10 -0.05 0.03 3 8 -0.01 -0.00 -0.00 0.02 0.00 -0.01 -0.02 0.01 -0.01 4 3 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 5 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.00 0.01 6 6 -0.01 -0.00 -0.00 -0.01 0.00 -0.01 -0.03 0.01 -0.06 7 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 8 8 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 1 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 1 -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 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 18 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 19 1 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 6 0.00 0.01 0.01 -0.00 0.02 0.02 -0.02 0.01 -0.01 22 6 0.00 0.01 0.01 0.01 0.02 0.01 0.00 -0.00 0.00 23 6 -0.03 0.01 0.02 -0.07 -0.10 -0.01 0.00 0.00 0.10 24 1 -0.07 0.07 -0.02 0.09 0.09 -0.29 0.04 -0.06 0.14 25 1 -0.07 0.06 0.03 0.10 -0.00 0.32 0.02 -0.05 0.07 26 6 0.01 -0.02 -0.02 -0.07 -0.06 -0.00 -0.03 0.05 -0.05 27 6 0.02 -0.01 -0.01 -0.02 0.01 -0.01 -0.03 0.04 -0.10 28 1 0.07 -0.05 -0.07 -0.07 -0.02 0.01 0.03 0.01 -0.16 29 6 -0.01 -0.04 -0.02 0.07 -0.01 -0.06 0.05 -0.02 0.05 30 1 -0.12 -0.01 0.02 -0.09 0.16 -0.14 0.04 -0.15 0.19 31 1 0.07 0.01 0.06 0.18 0.11 -0.01 0.02 -0.06 0.05 32 6 -0.04 0.01 -0.01 -0.03 0.11 -0.06 0.01 -0.06 -0.07 33 1 -0.05 0.07 0.05 0.08 0.24 -0.04 0.21 0.10 -0.09 34 1 -0.08 -0.05 0.08 0.03 -0.02 0.04 0.11 -0.17 -0.00 35 6 0.02 0.00 -0.02 -0.02 -0.09 0.02 -0.04 0.02 0.04 36 1 0.04 -0.04 -0.04 0.05 -0.23 -0.05 -0.15 0.18 0.10 37 6 0.01 -0.00 0.03 0.05 0.07 -0.01 -0.07 0.04 -0.05 38 1 0.00 0.02 -0.01 0.12 0.14 0.02 -0.00 -0.06 0.20 39 1 0.00 0.03 0.06 0.24 0.29 0.01 0.06 -0.09 -0.22 40 6 0.01 0.03 0.01 0.09 -0.03 0.07 0.04 0.02 -0.08 41 1 0.01 0.09 0.08 -0.03 -0.03 -0.09 0.21 -0.09 0.01 42 1 -0.04 0.05 0.06 0.23 0.06 0.03 -0.11 -0.22 -0.13 43 6 0.03 0.02 -0.00 -0.05 0.03 0.08 0.03 -0.06 0.04 44 1 0.01 0.09 0.06 0.16 -0.15 0.12 0.09 -0.02 0.17 45 1 0.01 -0.05 0.05 0.08 0.22 0.04 0.04 -0.05 0.06 46 6 -0.01 -0.02 -0.03 -0.07 -0.01 -0.02 -0.02 0.04 0.05 47 1 0.01 -0.02 -0.04 -0.26 0.05 0.04 -0.15 0.09 0.08 48 6 0.00 0.03 0.09 -0.00 0.01 -0.00 -0.01 0.05 0.02 49 1 -0.16 -0.13 0.14 -0.02 0.01 -0.01 -0.18 0.03 -0.04 50 1 0.21 -0.18 0.06 -0.00 0.01 -0.02 0.07 -0.00 -0.09 51 6 -0.01 0.04 -0.04 0.01 -0.01 0.01 0.04 -0.03 0.02 52 1 0.08 0.13 -0.13 -0.00 -0.02 0.02 0.02 -0.05 0.04 53 6 0.04 0.07 -0.01 -0.00 -0.00 0.01 0.02 0.01 0.04 54 6 -0.07 -0.05 -0.04 0.00 0.01 -0.01 -0.02 0.03 -0.05 55 1 -0.11 -0.15 0.03 0.02 0.02 -0.01 0.08 0.08 -0.04 56 1 -0.15 -0.17 -0.01 0.02 0.03 -0.02 0.03 0.06 -0.13 57 6 -0.03 -0.07 -0.03 -0.00 0.01 0.01 -0.03 0.02 0.04 58 1 -0.11 -0.04 -0.02 0.01 -0.01 -0.01 0.00 -0.09 -0.04 59 1 -0.17 -0.11 -0.05 -0.01 0.03 -0.01 -0.09 0.11 -0.06 60 6 0.08 0.07 0.03 -0.01 -0.01 0.01 -0.02 -0.03 0.04 61 1 0.07 0.06 0.06 -0.01 -0.02 0.03 -0.02 -0.08 0.19 62 6 -0.08 -0.03 -0.03 0.01 -0.01 -0.00 0.03 -0.04 -0.02 63 1 -0.16 -0.20 -0.07 0.02 -0.01 -0.02 0.04 -0.11 -0.15 64 1 0.00 -0.12 -0.07 -0.01 0.00 -0.00 -0.06 -0.02 -0.03 65 6 0.07 0.07 -0.02 -0.01 -0.01 -0.01 -0.00 -0.01 -0.05 66 1 0.11 -0.06 0.25 -0.00 -0.01 -0.02 0.04 -0.06 -0.02 67 1 -0.14 -0.10 -0.18 0.01 0.00 0.00 -0.02 -0.02 -0.06 68 6 0.05 -0.05 0.07 0.00 -0.00 -0.01 0.04 -0.05 -0.00 69 1 -0.14 0.09 0.21 0.01 -0.01 -0.03 -0.01 0.02 -0.05 70 1 -0.06 -0.21 0.11 0.01 -0.01 -0.03 0.03 -0.11 -0.09 71 6 0.02 0.03 -0.05 -0.01 0.01 0.01 -0.03 0.05 0.04 72 1 0.08 0.20 -0.16 -0.01 -0.00 0.02 -0.03 0.07 0.02 73 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 74 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 75 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 76 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 77 1 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.01 78 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 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 1 -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 0.00 -0.00 0.00 0.00 -0.00 0.01 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 84 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 85 1 -0.00 -0.04 0.02 0.01 -0.00 0.00 0.10 -0.06 0.01 86 6 -0.00 -0.01 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 87 6 0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.00 88 1 0.01 0.01 0.01 0.03 0.02 0.01 0.00 0.00 0.00 89 1 -0.03 -0.00 0.00 -0.05 -0.00 0.01 -0.01 -0.00 0.00 90 1 0.02 0.01 0.00 0.03 0.02 0.00 0.01 0.00 0.00 91 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.00 0.00 0.00 92 1 -0.01 0.02 -0.00 -0.01 0.03 0.00 0.00 -0.01 -0.00 93 1 -0.00 0.02 -0.00 -0.01 0.03 -0.00 0.00 -0.01 0.00 94 1 0.02 -0.02 0.02 0.03 -0.03 0.03 -0.01 0.01 -0.01 95 6 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 96 1 0.01 0.01 -0.03 0.02 0.01 -0.04 0.00 0.00 -0.00 97 1 -0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.00 0.00 98 1 -0.00 0.01 0.01 -0.01 0.01 0.03 -0.00 0.00 0.01 118 119 120 A A A Frequencies -- 1004.2768 1050.8180 1051.5558 Red. masses -- 2.2951 1.4306 1.7489 Frc consts -- 1.3638 0.9307 1.1394 IR Inten -- 2.9213 1.9728 2.6974 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 0.02 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 2 1 0.07 -0.04 0.07 -0.00 -0.01 -0.04 -0.01 -0.00 0.09 3 8 -0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 4 3 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 5 8 0.01 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 6 6 -0.04 0.00 0.06 -0.01 0.01 -0.00 0.01 -0.01 0.01 7 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 8 8 -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 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 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 1 -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 0.01 -0.00 17 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 19 1 -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 0.00 -0.00 21 6 -0.02 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 22 6 0.00 0.00 0.00 -0.02 0.02 -0.02 -0.01 0.01 -0.01 23 6 -0.01 -0.01 0.06 -0.00 0.00 -0.00 -0.01 0.01 0.00 24 1 0.02 -0.02 0.05 -0.01 0.00 0.00 -0.00 0.01 0.00 25 1 0.02 -0.02 0.08 0.00 -0.00 -0.00 -0.02 0.02 0.00 26 6 -0.02 0.02 -0.03 -0.00 -0.00 0.00 0.01 -0.01 0.00 27 6 -0.02 0.03 -0.07 0.00 -0.00 -0.00 -0.00 0.00 -0.02 28 1 0.01 0.00 -0.10 0.00 -0.00 -0.00 -0.00 0.00 -0.02 29 6 0.04 -0.02 0.02 -0.00 -0.00 0.00 0.01 -0.00 0.00 30 1 0.00 -0.07 0.10 -0.00 -0.00 0.00 0.01 -0.02 0.02 31 1 0.04 -0.02 0.04 0.00 0.00 -0.00 0.00 0.01 -0.02 32 6 -0.01 -0.01 -0.05 0.00 -0.00 -0.00 0.00 0.01 -0.00 33 1 0.13 0.10 -0.06 0.00 0.00 -0.00 -0.02 0.01 0.01 34 1 0.06 -0.11 0.02 0.00 -0.00 -0.00 0.03 -0.00 -0.01 35 6 -0.03 -0.00 0.03 -0.00 0.00 -0.00 -0.01 -0.01 0.01 36 1 -0.08 0.07 0.05 -0.00 0.00 -0.00 -0.01 -0.00 0.01 37 6 -0.03 0.03 -0.03 -0.00 -0.00 0.00 0.00 -0.00 -0.01 38 1 0.01 -0.02 0.10 0.00 0.00 -0.00 -0.00 -0.01 -0.01 39 1 0.05 -0.02 -0.11 -0.00 -0.00 0.00 0.01 0.01 -0.00 40 6 0.03 0.01 -0.04 -0.00 0.00 0.00 -0.00 -0.01 -0.01 41 1 0.12 -0.06 0.00 -0.00 0.00 -0.00 0.01 -0.03 -0.02 42 1 -0.05 -0.11 -0.06 -0.00 0.00 0.00 -0.01 0.00 0.00 43 6 0.02 -0.03 0.03 0.00 0.00 -0.00 0.00 -0.01 0.01 44 1 0.07 -0.02 0.12 -0.00 0.00 -0.00 0.02 -0.00 0.03 45 1 0.04 -0.02 0.04 0.00 -0.00 0.00 -0.00 -0.00 -0.01 46 6 -0.01 0.03 0.03 0.00 -0.00 -0.00 -0.00 0.01 0.01 47 1 -0.11 0.07 0.05 0.00 -0.00 -0.00 -0.01 0.01 0.01 48 6 -0.01 -0.09 -0.01 0.01 -0.02 0.03 -0.03 0.07 -0.08 49 1 0.26 -0.08 0.10 0.01 -0.03 0.03 -0.03 0.09 -0.10 50 1 -0.12 -0.04 0.20 0.03 -0.05 0.06 -0.09 0.16 -0.17 51 6 -0.03 0.05 -0.05 0.02 0.01 -0.03 -0.07 -0.02 0.09 52 1 0.04 0.12 -0.15 0.03 0.01 -0.04 -0.07 -0.02 0.11 53 6 0.01 -0.03 -0.05 -0.03 0.02 -0.00 0.10 -0.05 0.01 54 6 0.03 -0.07 0.03 0.02 0.01 -0.01 -0.05 -0.03 0.02 55 1 -0.20 -0.15 -0.01 0.04 0.08 -0.05 -0.12 -0.24 0.16 56 1 -0.03 -0.05 0.22 -0.02 -0.02 0.04 0.05 0.06 -0.11 57 6 0.04 -0.04 -0.07 -0.01 0.00 -0.00 0.04 -0.01 0.01 58 1 -0.02 0.17 0.06 0.06 0.00 0.02 -0.20 -0.00 -0.05 59 1 0.06 -0.21 0.08 -0.11 -0.00 -0.04 0.33 0.00 0.13 60 6 0.03 0.06 -0.04 -0.00 -0.01 0.01 0.01 0.04 -0.04 61 1 0.02 0.13 -0.22 -0.00 -0.01 0.02 0.01 0.04 -0.05 62 6 -0.05 0.04 0.05 0.00 0.00 -0.01 0.00 -0.00 0.02 63 1 -0.01 0.19 0.18 -0.01 -0.00 0.02 0.03 0.01 -0.05 64 1 0.00 0.04 0.06 0.02 -0.02 -0.01 -0.05 0.06 0.05 65 6 0.00 0.03 0.07 -0.02 0.02 0.00 0.06 -0.05 -0.01 66 1 -0.11 0.15 0.10 -0.09 0.09 0.02 0.27 -0.25 -0.07 67 1 -0.01 0.03 0.07 0.02 -0.01 -0.01 -0.06 0.03 0.01 68 6 -0.03 0.11 0.00 0.01 -0.00 -0.02 -0.04 0.01 0.05 69 1 -0.02 0.07 0.08 0.04 0.01 -0.14 -0.11 -0.02 0.41 70 1 -0.05 0.14 0.10 -0.02 -0.02 0.05 0.06 0.05 -0.16 71 6 0.03 -0.10 -0.07 0.01 -0.01 0.02 -0.03 0.03 -0.06 72 1 0.02 -0.17 -0.02 0.00 -0.02 0.02 -0.02 0.04 -0.07 73 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 74 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 75 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 76 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 77 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 78 1 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 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 -0.01 0.00 0.00 81 1 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.01 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 -0.01 -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 -0.01 -0.00 -0.01 85 1 0.04 -0.06 0.12 0.03 -0.01 0.02 -0.08 0.05 -0.05 86 6 -0.00 -0.00 -0.00 0.04 -0.03 0.04 0.02 -0.01 0.02 87 6 0.00 -0.00 -0.00 -0.02 0.02 0.08 -0.01 0.01 0.03 88 1 0.00 0.00 0.00 0.03 -0.05 -0.12 0.01 -0.02 -0.05 89 1 -0.01 -0.00 0.00 0.24 0.05 -0.09 0.10 0.02 -0.04 90 1 0.01 0.00 0.00 -0.34 -0.12 -0.04 -0.14 -0.05 -0.01 91 6 -0.00 -0.00 0.00 -0.06 -0.04 -0.09 -0.02 -0.02 -0.04 92 1 -0.00 0.00 -0.00 -0.12 0.31 0.03 -0.05 0.12 0.01 93 1 0.00 -0.00 0.00 -0.05 0.35 -0.05 -0.02 0.14 -0.02 94 1 0.00 -0.00 0.00 0.27 -0.30 0.26 0.11 -0.12 0.10 95 6 -0.00 -0.00 0.00 0.07 0.03 0.00 0.03 0.01 0.00 96 1 0.00 0.00 -0.01 -0.13 -0.02 0.17 -0.06 -0.01 0.07 97 1 -0.00 0.00 0.01 -0.11 -0.07 0.04 -0.05 -0.03 0.01 98 1 -0.00 0.00 0.01 0.05 -0.02 -0.33 0.02 -0.01 -0.14 121 122 123 A A A Frequencies -- 1051.9275 1057.9190 1058.4080 Red. masses -- 1.3915 1.7845 1.9145 Frc consts -- 0.9072 1.1767 1.2636 IR Inten -- 0.1728 0.8462 8.7210 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.03 -0.01 0.00 -0.00 -0.00 2 1 0.00 -0.00 -0.00 0.01 -0.01 0.02 0.00 -0.01 0.00 3 8 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 4 3 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 6 6 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 7 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 8 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 0.05 0.01 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 -0.01 0.00 0.00 0.00 11 1 0.00 -0.00 -0.00 0.00 -0.01 0.01 0.00 -0.00 0.01 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 -0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 -0.00 0.01 15 6 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.03 -0.10 0.02 16 1 -0.00 -0.01 0.00 0.02 0.04 -0.01 -0.16 -0.36 0.05 17 1 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.06 0.08 -0.04 18 6 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.03 -0.11 -0.05 19 1 -0.00 -0.01 -0.00 0.00 0.03 0.01 -0.03 -0.26 -0.05 20 1 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.03 -0.06 -0.01 21 6 0.00 -0.00 -0.00 -0.00 0.02 0.01 -0.00 0.00 0.00 22 6 -0.03 -0.01 0.02 0.01 0.02 0.01 0.00 0.00 0.00 23 6 -0.00 0.00 -0.00 0.06 -0.06 0.04 0.01 -0.01 0.01 24 1 0.00 -0.00 -0.00 -0.00 0.02 -0.01 -0.00 0.01 -0.00 25 1 -0.01 0.01 -0.00 0.24 -0.20 0.10 0.03 -0.03 0.01 26 6 0.00 0.00 0.00 -0.02 0.00 -0.10 -0.00 -0.00 -0.01 27 6 0.00 -0.00 -0.00 -0.03 0.10 0.05 -0.00 0.01 0.00 28 1 0.00 -0.00 -0.00 -0.00 0.13 0.05 0.00 0.02 0.00 29 6 -0.00 0.00 0.00 0.01 -0.02 -0.00 0.00 -0.00 0.00 30 1 0.00 -0.00 0.00 -0.02 0.19 -0.20 -0.00 0.02 -0.02 31 1 -0.00 0.00 -0.00 0.02 -0.21 0.28 0.00 -0.03 0.04 32 6 -0.00 -0.00 -0.00 -0.02 0.01 0.03 -0.00 0.00 0.00 33 1 -0.01 0.00 0.00 0.07 -0.05 -0.07 0.01 -0.01 -0.01 34 1 0.00 -0.00 -0.00 -0.18 0.05 0.08 -0.02 0.01 0.01 35 6 0.00 -0.00 -0.00 -0.01 -0.04 -0.01 -0.00 -0.01 -0.00 36 1 0.00 -0.00 -0.00 -0.02 -0.02 -0.01 -0.01 -0.00 -0.00 37 6 0.00 0.00 0.00 0.01 0.04 -0.01 0.00 0.01 -0.00 38 1 -0.00 -0.00 -0.00 0.16 0.17 0.09 0.02 0.02 0.01 39 1 0.00 0.01 0.00 -0.02 -0.09 -0.08 -0.00 -0.01 -0.01 40 6 0.00 -0.00 -0.00 -0.02 0.05 0.03 -0.00 0.01 0.00 41 1 0.00 -0.01 -0.01 -0.08 0.36 0.33 -0.01 0.04 0.04 42 1 0.00 -0.00 -0.00 0.01 -0.16 -0.13 -0.00 -0.02 -0.02 43 6 0.00 0.00 0.00 -0.05 -0.03 -0.10 -0.01 -0.00 -0.01 44 1 0.01 0.00 0.01 -0.20 -0.02 -0.29 -0.02 -0.00 -0.03 45 1 -0.00 0.00 -0.00 -0.06 -0.05 -0.08 -0.01 -0.01 -0.01 46 6 -0.00 0.00 -0.00 0.06 -0.06 0.06 0.01 -0.01 0.01 47 1 -0.00 0.00 -0.00 0.07 -0.08 0.08 0.01 -0.01 0.01 48 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 49 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 50 1 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.00 51 6 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -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 0.01 -0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 55 1 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 56 1 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.01 0.00 57 6 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 -0.03 -0.00 -0.01 -0.02 -0.00 -0.01 59 1 0.00 0.00 0.00 0.02 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 -0.00 -0.00 61 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 62 6 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 0.01 0.01 -0.00 0.00 0.01 0.00 64 1 -0.00 -0.00 -0.00 -0.00 0.02 0.01 0.00 0.01 0.01 65 6 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 66 1 0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 67 1 -0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 -0.01 -0.01 68 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 69 1 0.00 -0.00 -0.00 -0.01 0.00 0.03 -0.01 0.00 0.01 70 1 -0.00 -0.00 0.00 0.01 -0.00 -0.02 0.00 -0.00 -0.02 71 6 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.01 -0.00 -0.00 72 1 -0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.01 -0.00 -0.00 73 6 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.08 0.07 -0.11 74 6 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.09 0.05 0.13 75 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 76 6 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 77 1 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.01 -0.00 78 1 0.00 -0.00 -0.00 0.01 0.00 -0.02 0.01 0.00 -0.01 79 1 0.00 0.00 0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 80 1 -0.00 0.00 -0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 81 1 -0.00 0.01 -0.01 0.02 -0.03 0.03 -0.21 0.28 -0.25 82 1 -0.00 0.01 -0.00 0.01 -0.04 0.02 -0.12 0.31 -0.17 83 1 0.00 0.00 0.00 -0.02 -0.02 -0.01 0.15 0.16 0.10 84 1 0.01 0.00 0.01 -0.05 -0.01 -0.04 0.39 0.11 0.33 85 1 0.00 -0.00 0.00 0.02 -0.01 0.01 0.01 -0.00 0.00 86 6 0.05 0.01 -0.04 0.00 -0.00 -0.00 -0.00 -0.00 0.00 87 6 -0.05 0.09 0.02 0.00 -0.01 -0.00 0.00 -0.00 0.00 88 1 -0.37 -0.19 -0.07 0.01 0.01 0.01 0.01 0.01 0.00 89 1 0.41 -0.01 -0.01 -0.03 -0.00 0.00 -0.01 0.00 -0.00 90 1 -0.09 -0.20 -0.02 0.01 0.01 0.00 -0.00 0.00 0.00 91 6 0.06 0.01 -0.03 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 92 1 0.10 -0.20 0.16 -0.01 0.02 0.01 -0.01 0.02 -0.00 93 1 -0.18 0.14 -0.08 -0.01 0.04 -0.01 0.00 0.01 0.00 94 1 -0.09 0.00 0.04 0.03 -0.04 0.03 0.01 -0.01 0.01 95 6 -0.01 -0.11 0.02 -0.00 -0.01 -0.00 0.00 0.00 -0.00 96 1 0.11 0.12 -0.41 0.01 0.01 -0.05 -0.00 -0.00 0.01 97 1 -0.04 0.10 0.40 -0.00 0.01 0.04 -0.00 -0.00 -0.01 98 1 -0.06 0.17 0.17 -0.01 0.02 0.02 0.00 -0.00 -0.01 124 125 126 A A A Frequencies -- 1059.8417 1060.8803 1067.5010 Red. masses -- 1.7101 1.7347 1.8194 Frc consts -- 1.1318 1.1503 1.2216 IR Inten -- 0.2569 0.4165 0.3673 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.02 -0.01 0.01 0.02 0.03 2 1 0.00 0.00 0.02 0.00 -0.01 0.01 0.02 -0.00 0.04 3 8 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.00 4 3 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 5 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 6 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.00 -0.02 8 8 -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 0.01 0.05 10 1 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.07 11 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.06 -0.10 0.14 12 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.05 0.00 0.01 13 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.07 0.00 -0.01 14 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.12 -0.11 0.09 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 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 18 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 19 1 -0.00 -0.01 -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 6 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.02 -0.02 22 6 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.01 -0.03 -0.02 23 6 -0.00 0.00 -0.00 0.05 -0.02 0.02 0.03 -0.01 0.00 24 1 -0.01 0.02 -0.01 0.14 -0.16 0.10 0.24 -0.21 0.08 25 1 0.01 -0.00 0.01 -0.04 0.01 -0.06 -0.19 0.17 -0.07 26 6 0.01 0.00 0.00 -0.01 0.00 -0.06 0.03 0.10 -0.01 27 6 0.01 0.01 -0.00 -0.09 -0.03 0.02 -0.03 -0.03 0.02 28 1 0.01 0.02 -0.00 -0.12 -0.07 0.02 -0.04 -0.06 0.00 29 6 -0.00 -0.01 0.01 0.02 0.07 -0.09 -0.01 0.04 -0.02 30 1 0.00 -0.00 0.00 -0.02 0.12 -0.12 0.08 0.16 -0.20 31 1 -0.01 -0.04 0.04 0.06 0.22 -0.21 -0.07 -0.09 0.04 32 6 -0.00 -0.00 0.00 -0.02 0.00 0.00 -0.08 -0.02 0.05 33 1 -0.04 -0.01 0.02 0.25 0.05 -0.15 -0.19 -0.02 0.13 34 1 0.03 0.01 -0.03 -0.30 -0.04 0.21 -0.07 -0.02 0.05 35 6 -0.01 -0.00 -0.01 0.06 -0.01 0.09 0.06 -0.06 -0.04 36 1 -0.01 -0.00 -0.02 0.09 0.01 0.15 0.05 -0.04 -0.04 37 6 0.01 0.01 0.00 -0.06 -0.06 -0.02 0.02 0.05 0.01 38 1 0.03 0.04 0.00 -0.22 -0.29 0.00 -0.11 -0.14 0.02 39 1 0.01 0.01 0.00 -0.01 -0.05 -0.04 0.25 0.28 0.02 40 6 0.00 -0.00 -0.01 -0.02 0.02 0.04 0.02 -0.05 -0.05 41 1 0.00 0.01 0.02 -0.07 0.05 0.01 0.00 0.06 0.05 42 1 -0.00 -0.03 -0.02 0.02 0.11 0.06 0.07 -0.26 -0.23 43 6 -0.01 -0.00 -0.01 0.03 -0.00 0.03 0.03 0.01 0.00 44 1 0.01 0.00 0.02 -0.14 -0.01 -0.20 0.02 0.09 0.10 45 1 -0.04 -0.01 -0.06 0.24 0.02 0.40 -0.04 -0.08 -0.00 46 6 -0.01 -0.01 0.01 0.05 0.04 -0.05 -0.07 -0.00 0.03 47 1 -0.00 -0.01 0.02 0.06 0.06 -0.09 -0.07 -0.02 0.04 48 6 0.00 0.03 -0.01 -0.00 0.01 -0.00 0.00 -0.01 -0.00 49 1 -0.12 0.10 -0.13 -0.02 0.02 -0.03 0.04 -0.05 0.05 50 1 0.10 -0.10 0.05 0.02 -0.02 0.01 -0.04 0.05 -0.05 51 6 -0.04 -0.08 -0.05 -0.01 -0.01 -0.00 0.00 0.02 0.00 52 1 -0.05 -0.12 -0.07 -0.01 -0.02 -0.01 0.00 0.03 0.01 53 6 0.01 -0.02 0.00 0.01 -0.00 0.00 -0.01 -0.02 -0.01 54 6 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.01 0.02 -0.01 55 1 -0.18 -0.18 0.05 -0.03 -0.03 0.01 0.01 0.01 -0.01 56 1 0.14 0.21 -0.04 0.01 0.02 -0.01 0.04 0.05 -0.02 57 6 0.10 0.01 0.03 0.02 0.00 0.01 -0.01 -0.00 -0.01 58 1 0.39 0.06 0.14 0.05 0.01 0.02 0.00 0.02 0.01 59 1 0.04 -0.01 0.02 0.02 0.00 0.01 -0.06 -0.03 -0.01 60 6 -0.07 0.08 0.03 -0.01 0.01 0.00 0.00 -0.00 0.02 61 1 -0.11 0.11 0.04 -0.02 0.02 0.00 0.00 -0.00 0.02 62 6 -0.03 -0.08 -0.06 -0.00 -0.01 -0.01 -0.01 -0.01 -0.01 63 1 -0.00 -0.02 -0.03 0.01 0.01 -0.00 -0.03 -0.07 -0.05 64 1 -0.11 -0.31 -0.24 -0.02 -0.05 -0.04 0.01 0.04 0.03 65 6 -0.06 0.05 0.03 -0.01 0.01 0.00 0.00 -0.01 0.00 66 1 0.06 -0.06 -0.03 0.02 -0.01 -0.00 0.02 -0.01 -0.03 67 1 -0.33 0.31 0.13 -0.05 0.04 0.02 0.02 0.00 0.02 68 6 -0.03 0.00 0.01 -0.00 -0.00 0.00 -0.01 0.01 0.02 69 1 0.08 -0.06 -0.12 0.01 -0.01 -0.00 0.00 0.00 -0.01 70 1 -0.05 0.08 0.20 -0.00 0.01 0.01 -0.03 0.01 0.07 71 6 0.10 0.02 0.01 0.01 0.00 0.00 0.01 0.01 -0.02 72 1 0.15 0.03 0.03 0.01 0.00 0.00 0.01 0.00 -0.01 73 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 74 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 75 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.03 -0.01 -0.06 76 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.06 0.01 0.03 77 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 0.04 -0.09 78 1 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.09 0.02 -0.20 79 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.09 0.06 -0.01 80 1 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.19 0.07 0.07 81 1 -0.01 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 82 1 -0.00 0.01 -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 0.01 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 85 1 -0.02 0.01 -0.01 0.01 -0.00 0.00 0.04 -0.02 0.02 86 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 87 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 88 1 0.00 0.00 -0.00 0.01 0.01 0.00 -0.01 -0.01 -0.01 89 1 0.00 0.00 -0.00 -0.02 -0.00 0.00 0.05 0.00 -0.01 90 1 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.03 -0.02 -0.00 91 6 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.01 92 1 -0.00 0.00 -0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 93 1 0.00 -0.00 0.00 -0.00 0.02 -0.00 0.00 -0.02 0.00 94 1 0.00 -0.00 0.00 0.02 -0.02 0.02 -0.02 0.02 -0.02 95 6 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.01 0.01 0.00 96 1 -0.00 -0.00 0.01 0.01 0.01 -0.02 -0.02 -0.01 0.05 97 1 -0.00 -0.00 -0.01 -0.00 0.01 0.02 -0.01 -0.01 -0.03 98 1 0.00 -0.00 -0.01 -0.00 0.01 0.01 0.01 -0.02 -0.03 127 128 129 A A A Frequencies -- 1067.9959 1068.9842 1083.5982 Red. masses -- 1.8147 1.7994 3.3606 Frc consts -- 1.2195 1.2115 2.3249 IR Inten -- 8.4129 0.4165 39.2510 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.00 0.01 0.02 -0.05 -0.10 -0.16 2 1 0.01 -0.00 0.02 -0.00 -0.01 -0.03 -0.18 -0.04 -0.08 3 8 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.04 -0.01 0.04 4 3 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.00 0.01 5 8 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 6 6 -0.00 -0.00 0.00 -0.00 0.01 -0.02 0.05 -0.00 0.02 7 8 0.03 0.01 0.03 0.00 0.00 0.00 0.00 -0.00 -0.00 8 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 9 6 -0.02 -0.02 -0.10 -0.00 -0.00 -0.00 -0.00 0.00 0.01 10 1 0.01 0.02 0.14 0.00 0.00 0.01 -0.01 -0.00 -0.01 11 1 -0.12 0.19 -0.26 -0.01 0.01 -0.01 0.01 -0.01 0.02 12 6 -0.10 -0.01 -0.02 -0.01 -0.00 -0.00 0.01 0.00 0.00 13 1 0.13 -0.00 0.01 0.01 -0.00 0.00 -0.01 -0.00 0.00 14 1 -0.23 0.21 -0.18 -0.01 0.01 -0.01 0.02 -0.02 0.01 15 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 16 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 17 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 18 6 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 19 1 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 0.01 21 6 -0.00 -0.00 -0.01 0.00 -0.01 -0.01 0.03 0.08 0.08 22 6 -0.00 -0.01 -0.00 -0.00 -0.01 -0.01 0.03 0.11 0.06 23 6 0.01 -0.01 0.01 0.01 -0.00 -0.00 -0.00 0.05 0.04 24 1 0.12 -0.10 0.04 0.07 -0.06 0.02 0.02 -0.05 0.12 25 1 -0.10 0.08 -0.03 -0.05 0.05 -0.02 -0.19 0.12 -0.12 26 6 0.02 0.05 -0.01 0.00 0.03 0.00 0.18 -0.09 -0.05 27 6 -0.02 -0.01 0.01 -0.00 -0.01 0.01 -0.06 0.01 -0.11 28 1 -0.02 -0.02 -0.00 -0.00 -0.02 0.00 -0.12 -0.05 -0.12 29 6 -0.00 0.02 -0.01 -0.01 0.01 -0.00 0.05 0.04 0.04 30 1 0.04 0.08 -0.10 0.02 0.04 -0.06 0.14 -0.01 0.02 31 1 -0.04 -0.06 0.04 -0.03 -0.04 0.02 -0.05 -0.03 -0.07 32 6 -0.04 -0.01 0.03 -0.02 -0.01 0.02 -0.00 0.06 0.04 33 1 -0.10 -0.01 0.07 -0.05 -0.01 0.04 -0.25 -0.07 0.12 34 1 -0.04 -0.01 0.02 -0.01 -0.01 0.01 0.03 0.11 -0.04 35 6 0.03 -0.03 -0.02 0.02 -0.01 -0.02 -0.08 -0.10 0.01 36 1 0.01 -0.02 -0.03 0.01 -0.01 -0.02 -0.10 -0.15 -0.07 37 6 0.02 0.03 0.00 0.01 0.02 0.01 0.05 0.01 -0.06 38 1 -0.04 -0.06 0.01 -0.02 -0.02 0.01 -0.02 -0.04 -0.10 39 1 0.13 0.14 0.01 0.07 0.08 0.01 0.09 0.15 0.01 40 6 0.01 -0.02 -0.03 0.01 -0.02 -0.02 -0.08 -0.03 -0.03 41 1 -0.00 0.04 0.04 0.01 0.01 0.01 -0.08 0.04 0.04 42 1 0.02 -0.14 -0.12 0.02 -0.08 -0.07 -0.07 0.08 0.04 43 6 0.01 0.00 -0.00 0.01 0.01 -0.00 0.03 -0.06 0.03 44 1 0.01 0.04 0.05 0.01 0.03 0.03 0.07 0.00 0.16 45 1 -0.02 -0.05 -0.01 -0.02 -0.02 -0.01 -0.02 -0.08 -0.03 46 6 -0.03 0.00 0.02 -0.02 -0.01 0.01 0.02 0.11 0.09 47 1 -0.03 -0.01 0.03 -0.03 -0.01 0.01 0.14 0.07 0.06 48 6 0.00 -0.00 -0.00 -0.01 0.02 0.01 0.01 0.00 0.01 49 1 0.03 -0.04 0.04 -0.17 0.22 -0.22 -0.02 0.02 -0.02 50 1 -0.03 0.04 -0.04 0.17 -0.23 0.22 0.03 -0.03 0.02 51 6 -0.00 0.01 0.01 0.00 -0.06 -0.02 0.01 -0.00 -0.01 52 1 -0.00 0.02 0.01 -0.01 -0.10 -0.06 0.00 -0.01 -0.02 53 6 -0.01 -0.02 -0.01 0.04 0.10 0.04 -0.01 0.01 -0.00 54 6 0.01 0.01 -0.01 -0.06 -0.07 0.04 -0.01 0.01 0.01 55 1 0.00 0.00 -0.00 -0.03 -0.04 0.02 0.05 0.03 0.02 56 1 0.03 0.04 -0.02 -0.17 -0.22 0.10 -0.04 -0.06 0.00 57 6 -0.01 -0.00 -0.01 0.03 0.02 0.04 -0.01 0.00 0.01 58 1 -0.01 0.01 0.00 -0.04 -0.09 -0.05 0.01 -0.02 -0.01 59 1 -0.03 -0.02 -0.00 0.24 0.12 0.04 -0.03 0.02 -0.02 60 6 0.00 -0.00 0.01 -0.00 0.02 -0.10 0.01 -0.02 -0.01 61 1 0.00 -0.00 0.01 0.01 -0.00 -0.09 0.03 -0.03 -0.03 62 6 -0.00 -0.00 -0.00 0.03 0.05 0.03 0.00 0.01 -0.01 63 1 -0.02 -0.05 -0.04 0.12 0.34 0.25 -0.01 0.02 0.04 64 1 0.01 0.04 0.03 -0.06 -0.15 -0.12 0.03 -0.02 -0.02 65 6 0.01 -0.01 0.00 -0.01 0.05 -0.02 -0.01 0.01 0.00 66 1 0.02 -0.02 -0.02 -0.11 0.09 0.14 -0.05 0.05 0.01 67 1 0.01 0.00 0.01 -0.05 -0.06 -0.09 0.01 -0.00 0.00 68 6 -0.01 0.00 0.01 0.04 -0.02 -0.08 -0.00 -0.01 -0.01 69 1 0.00 0.00 0.00 -0.02 -0.00 0.04 0.02 -0.03 -0.04 70 1 -0.02 0.01 0.05 0.11 -0.04 -0.32 0.01 0.01 -0.01 71 6 0.00 0.01 -0.01 -0.04 -0.05 0.06 0.01 -0.00 0.02 72 1 0.00 0.00 -0.01 -0.07 -0.04 0.04 0.03 0.01 0.02 73 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 75 6 -0.06 0.02 0.11 -0.00 0.00 0.01 0.00 -0.00 -0.00 76 6 0.12 -0.01 -0.05 0.01 -0.00 -0.00 -0.01 0.00 -0.00 77 1 -0.03 -0.07 0.18 -0.00 -0.00 0.01 0.00 0.00 -0.01 78 1 -0.17 -0.03 0.39 -0.01 -0.00 0.02 0.01 0.00 -0.02 79 1 0.17 -0.12 0.02 0.01 -0.01 0.00 -0.01 0.01 -0.00 80 1 0.37 -0.13 -0.13 0.02 -0.01 -0.01 -0.03 0.01 0.01 81 1 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 0.00 82 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 83 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 84 1 0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 85 1 0.01 -0.00 0.00 0.02 -0.06 0.03 -0.23 0.18 -0.15 86 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 87 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.04 -0.03 88 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.07 0.06 0.06 89 1 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.21 -0.02 0.03 90 1 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 0.10 0.09 0.01 91 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.03 92 1 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.03 0.08 0.02 93 1 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 0.10 -0.01 94 1 -0.00 0.01 -0.01 -0.01 0.01 -0.01 0.10 -0.11 0.09 95 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.04 -0.01 96 1 -0.01 -0.00 0.02 -0.01 -0.00 0.02 0.07 0.05 -0.20 97 1 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 0.02 0.05 0.10 98 1 0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.03 0.06 0.11 130 131 132 A A A Frequencies -- 1091.6779 1094.7588 1113.3297 Red. masses -- 7.1083 6.8443 1.7874 Frc consts -- 4.9912 4.8330 1.3053 IR Inten -- 129.0881 143.8397 3.8599 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.02 -0.01 2 1 -0.00 -0.00 -0.00 0.02 -0.01 -0.01 -0.01 -0.02 -0.12 3 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 4 3 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 5 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.00 6 6 0.00 0.00 0.00 -0.01 0.01 -0.00 -0.02 0.02 0.03 7 8 -0.29 0.05 0.26 0.01 -0.00 -0.01 0.00 0.00 -0.00 8 8 0.01 -0.01 0.01 0.21 -0.08 0.32 -0.00 0.00 -0.00 9 6 0.38 0.00 -0.02 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 10 1 0.27 0.02 0.10 -0.01 0.00 0.01 -0.00 -0.00 0.00 11 1 0.07 0.03 -0.11 -0.01 0.01 -0.01 0.00 -0.00 0.00 12 6 0.03 -0.08 -0.36 -0.01 0.00 0.01 0.00 -0.00 0.00 13 1 -0.07 -0.06 -0.27 0.01 0.00 0.01 -0.00 -0.00 0.00 14 1 0.09 -0.03 -0.03 -0.01 0.01 -0.01 -0.00 0.00 -0.00 15 6 -0.00 -0.00 -0.01 -0.12 -0.16 -0.32 0.00 0.00 0.00 16 1 0.00 0.01 0.00 -0.08 -0.02 -0.08 0.00 0.00 0.00 17 1 -0.00 -0.00 -0.01 -0.08 -0.17 -0.24 0.00 -0.00 0.00 18 6 -0.01 0.01 -0.00 -0.18 0.28 -0.14 0.00 -0.00 0.00 19 1 -0.00 0.00 -0.00 -0.04 -0.19 -0.07 0.00 -0.00 0.00 20 1 -0.00 0.01 -0.00 -0.12 0.20 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.01 22 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 23 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 -0.00 24 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.02 0.03 25 1 -0.00 0.00 -0.00 0.01 -0.00 0.01 0.00 -0.01 -0.03 26 6 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 -0.00 27 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 28 1 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.04 -0.03 0.02 29 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -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 1 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 32 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.01 33 1 -0.01 0.00 0.00 0.01 0.01 -0.01 0.02 -0.03 -0.02 34 1 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 35 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 36 1 0.00 -0.01 0.00 0.00 0.01 0.01 -0.04 0.02 -0.04 37 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.01 38 1 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.02 0.03 -0.03 39 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.03 40 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 41 1 0.00 0.00 0.01 0.01 -0.00 -0.00 0.00 -0.02 -0.03 42 1 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 43 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 44 1 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.04 0.03 45 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.03 0.02 46 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 47 1 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.07 0.02 0.01 48 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.05 0.00 49 1 0.00 -0.00 0.00 0.01 -0.00 0.00 0.13 -0.04 0.07 50 1 -0.00 0.00 0.00 -0.01 0.01 -0.00 -0.08 -0.03 0.11 51 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.09 0.00 0.02 52 1 0.00 0.00 0.00 -0.00 0.01 0.01 0.18 0.16 0.02 53 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.09 -0.07 54 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.05 -0.06 0.01 55 1 -0.00 -0.00 0.00 -0.01 -0.01 -0.01 -0.17 -0.07 -0.08 56 1 0.00 0.00 0.00 0.01 0.01 0.01 -0.03 -0.06 0.21 57 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.05 0.02 58 1 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.07 0.01 0.01 59 1 -0.00 -0.00 0.00 0.01 -0.01 0.01 0.03 0.09 -0.00 60 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.09 0.00 -0.04 61 1 -0.00 0.00 0.00 -0.01 0.01 0.01 -0.27 0.23 -0.16 62 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.06 -0.06 0.04 63 1 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.16 -0.01 -0.17 64 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.21 -0.08 -0.05 65 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.04 -0.07 -0.01 66 1 0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.05 -0.09 -0.21 67 1 0.00 -0.00 0.00 -0.00 0.00 0.00 0.16 -0.03 0.06 68 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.01 69 1 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.11 0.07 0.22 70 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.04 -0.05 0.12 71 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.08 -0.01 72 1 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.03 0.39 -0.26 73 6 0.00 0.00 0.00 0.01 0.14 0.08 -0.00 -0.00 -0.00 74 6 -0.00 -0.01 -0.00 0.04 -0.15 0.00 -0.00 0.00 0.00 75 6 -0.14 -0.00 -0.09 0.00 -0.00 0.01 -0.00 0.00 0.00 76 6 0.08 0.02 0.15 0.00 0.00 -0.01 0.00 0.00 -0.00 77 1 -0.25 0.18 -0.08 0.00 -0.00 0.01 0.00 -0.00 -0.00 78 1 0.15 0.07 -0.13 -0.01 -0.00 0.02 -0.00 0.00 0.00 79 1 0.05 -0.14 0.29 0.00 0.00 -0.01 -0.00 -0.00 0.00 80 1 0.13 -0.12 -0.12 0.01 -0.00 -0.00 -0.00 0.00 0.00 81 1 0.01 0.01 0.00 0.27 0.31 -0.04 0.00 -0.00 -0.00 82 1 -0.00 -0.00 -0.01 -0.15 0.08 -0.28 0.00 -0.00 0.00 83 1 -0.00 -0.01 -0.00 0.02 -0.18 -0.02 -0.00 0.00 -0.00 84 1 -0.00 -0.00 -0.00 0.01 -0.08 0.05 0.00 -0.00 -0.00 85 1 -0.00 0.00 -0.00 0.04 -0.02 0.03 0.06 -0.09 0.13 86 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 87 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 88 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.01 89 1 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.03 -0.00 0.00 90 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 91 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 92 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 93 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 94 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.02 0.01 95 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 96 1 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.03 97 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 98 1 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 0.01 133 134 135 A A A Frequencies -- 1120.0114 1121.2844 1124.5907 Red. masses -- 1.5715 1.5069 1.3464 Frc consts -- 1.1615 1.1163 1.0032 IR Inten -- 8.8435 3.7314 5.6227 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.04 -0.01 0.02 0.02 -0.02 0.02 0.00 2 1 0.02 0.02 0.10 0.00 0.01 -0.05 -0.01 0.00 -0.02 3 8 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.00 4 3 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 5 8 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 6 6 0.01 -0.02 0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 7 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 8 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 1 -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 1 -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 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 19 1 -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 6 -0.00 -0.02 -0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.00 22 6 -0.01 -0.03 -0.02 -0.00 -0.01 -0.01 -0.00 -0.01 -0.00 23 6 -0.04 -0.02 -0.00 -0.02 -0.01 -0.01 -0.01 0.04 0.01 24 1 -0.02 0.07 -0.10 -0.05 0.08 -0.07 0.03 -0.06 0.08 25 1 -0.08 0.09 0.06 -0.08 0.08 0.01 0.07 -0.07 -0.02 26 6 0.03 0.01 -0.00 0.01 0.01 -0.01 0.01 -0.04 0.06 27 6 0.03 0.01 -0.05 0.03 -0.00 -0.05 -0.02 0.00 -0.03 28 1 0.25 0.03 -0.18 0.24 -0.05 -0.21 -0.26 0.06 0.16 29 6 0.01 0.03 0.03 0.00 0.04 0.04 0.01 0.02 -0.01 30 1 0.10 -0.04 0.04 0.13 -0.05 0.04 0.04 0.09 -0.10 31 1 -0.06 -0.05 -0.00 -0.09 -0.07 -0.01 0.02 0.18 -0.21 32 6 -0.03 0.00 -0.00 -0.02 0.00 0.01 -0.02 -0.01 -0.06 33 1 -0.07 0.05 0.05 -0.07 -0.00 0.04 -0.11 0.13 0.10 34 1 -0.02 -0.04 0.04 -0.03 -0.00 0.02 -0.04 -0.14 0.10 35 6 0.01 -0.05 0.02 0.01 -0.05 0.00 0.04 -0.01 0.02 36 1 0.10 -0.12 0.06 0.07 -0.13 -0.02 0.36 -0.27 0.11 37 6 -0.04 0.03 -0.03 -0.04 0.03 -0.02 -0.05 0.04 -0.01 38 1 -0.08 -0.13 0.10 -0.06 -0.10 0.09 0.09 0.10 0.17 39 1 0.03 -0.06 -0.13 0.05 -0.03 -0.12 0.06 -0.02 -0.11 40 6 0.00 -0.01 0.02 -0.00 -0.00 0.02 0.01 0.06 -0.06 41 1 -0.05 0.13 0.10 -0.07 0.12 0.09 0.20 -0.11 -0.01 42 1 0.03 0.06 0.04 0.04 0.05 0.03 -0.22 0.10 0.15 43 6 -0.06 -0.01 0.04 -0.06 -0.01 0.04 0.01 -0.01 -0.02 44 1 0.03 -0.17 -0.05 0.05 -0.16 -0.02 -0.04 0.00 -0.06 45 1 0.02 0.15 -0.06 0.04 0.15 -0.01 -0.14 -0.07 -0.20 46 6 0.06 0.00 -0.01 0.05 0.00 -0.01 0.01 -0.04 0.04 47 1 0.34 -0.05 -0.13 0.29 -0.02 -0.13 0.11 -0.33 0.28 48 6 0.01 -0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 49 1 0.06 -0.07 0.08 -0.05 0.07 -0.08 0.00 0.00 -0.00 50 1 0.06 -0.08 0.08 -0.07 0.08 -0.06 -0.01 0.00 0.00 51 6 0.03 0.02 -0.04 -0.01 -0.02 0.04 0.00 -0.00 0.00 52 1 0.19 0.16 -0.28 -0.18 -0.15 0.31 -0.01 -0.01 0.03 53 6 0.04 -0.01 -0.01 -0.05 0.03 -0.01 -0.01 0.01 -0.00 54 6 -0.04 0.01 0.02 0.05 -0.03 -0.02 0.01 -0.01 -0.00 55 1 0.02 -0.07 0.11 -0.05 0.06 -0.13 -0.01 0.00 -0.01 56 1 -0.03 -0.04 -0.09 0.01 0.02 0.14 0.00 0.00 0.02 57 6 -0.03 0.01 0.05 0.03 0.00 -0.05 0.00 0.00 -0.00 58 1 -0.10 -0.14 -0.07 0.13 0.14 0.08 0.01 0.01 0.01 59 1 -0.07 0.12 -0.07 0.08 -0.11 0.07 0.01 -0.01 0.00 60 6 0.01 -0.03 -0.04 -0.02 0.03 0.04 -0.00 0.00 0.00 61 1 0.12 -0.11 -0.15 -0.18 0.17 0.11 -0.02 0.02 0.00 62 6 0.02 -0.01 0.00 -0.01 -0.00 0.01 0.00 -0.00 0.00 63 1 0.05 0.01 -0.03 -0.02 -0.01 0.00 0.00 -0.00 -0.01 64 1 -0.02 0.00 -0.00 -0.02 -0.02 -0.00 -0.01 -0.01 -0.00 65 6 -0.04 -0.04 0.02 0.04 0.03 -0.02 0.00 -0.00 -0.00 66 1 -0.09 0.06 -0.11 0.10 -0.08 0.08 0.01 -0.01 -0.00 67 1 -0.01 0.12 0.13 0.06 -0.15 -0.13 0.01 -0.01 -0.01 68 6 -0.05 -0.01 0.00 0.06 0.00 0.00 0.00 -0.00 0.00 69 1 0.01 -0.09 0.11 -0.03 0.11 -0.08 -0.01 0.01 0.00 70 1 0.01 0.10 0.03 -0.03 -0.12 0.02 -0.00 -0.01 0.00 71 6 0.03 0.04 0.01 -0.03 -0.03 -0.01 -0.00 0.00 -0.00 72 1 0.19 0.12 0.02 -0.22 -0.04 -0.09 -0.01 0.02 -0.02 73 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 74 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 75 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 77 1 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 0.01 -0.00 0.00 81 1 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 -0.03 -0.00 -0.01 0.06 -0.04 0.04 -0.01 0.00 -0.00 86 6 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 87 6 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 88 1 -0.02 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 89 1 0.05 0.00 -0.01 0.02 0.00 -0.00 0.01 0.00 -0.00 90 1 -0.02 -0.02 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 91 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.01 -0.02 -0.01 0.00 -0.01 -0.00 0.00 -0.01 -0.00 93 1 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 94 1 -0.03 0.03 -0.03 -0.01 0.01 -0.01 -0.01 0.01 -0.01 95 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 96 1 -0.02 -0.01 0.05 -0.01 -0.00 0.02 -0.00 -0.00 0.01 97 1 -0.01 -0.01 -0.02 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 98 1 0.01 -0.02 -0.02 0.00 -0.01 -0.01 0.00 -0.00 -0.00 136 137 138 A A A Frequencies -- 1126.3880 1127.4415 1132.5876 Red. masses -- 1.3401 1.3386 1.0175 Frc consts -- 1.0017 1.0025 0.7690 IR Inten -- 2.5162 5.2770 0.1173 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.01 -0.01 -0.02 -0.00 -0.00 0.00 2 1 -0.00 -0.00 -0.02 -0.03 -0.01 -0.02 0.00 0.00 -0.01 3 8 0.00 0.00 -0.00 -0.01 -0.00 0.01 0.00 0.00 -0.00 4 3 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 5 8 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 6 6 -0.00 0.01 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 7 8 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 8 -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 1 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 1 -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 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 18 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 19 1 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 6 -0.00 -0.00 -0.00 0.01 0.00 0.01 -0.00 -0.00 0.00 22 6 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 0.00 0.00 23 6 0.01 0.01 -0.00 -0.04 -0.05 0.00 0.00 0.01 0.00 24 1 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61 1 -0.05 -0.14 0.49 -0.05 0.01 0.10 -0.02 0.01 0.03 62 6 -0.02 0.02 -0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 63 1 -0.09 -0.06 0.03 -0.02 -0.02 -0.00 -0.04 -0.14 -0.11 64 1 0.01 -0.29 -0.23 -0.00 -0.06 -0.05 0.03 0.11 0.08 65 6 0.00 -0.01 0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 66 1 0.02 -0.01 -0.01 0.01 -0.01 0.01 -0.12 0.11 0.04 67 1 0.04 -0.00 0.03 0.04 -0.04 -0.02 0.12 -0.11 -0.04 68 6 -0.04 -0.01 -0.05 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 69 1 -0.01 -0.12 0.19 -0.00 -0.01 0.02 0.05 -0.02 -0.14 70 1 0.07 0.14 -0.11 0.00 0.01 0.00 -0.05 0.01 0.16 71 6 0.04 -0.02 0.02 0.00 -0.01 0.00 0.00 0.00 -0.00 72 1 0.32 0.12 0.02 0.03 0.05 -0.03 0.03 0.03 -0.01 73 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 74 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 75 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 77 1 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 1 -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 0.01 -0.03 0.01 -0.04 0.02 -0.02 0.01 -0.01 0.01 86 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 87 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 88 1 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.00 0.00 0.00 89 1 0.00 0.00 -0.00 -0.02 -0.00 0.00 -0.00 -0.00 0.00 90 1 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.00 0.00 0.00 91 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 92 1 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 93 1 0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 94 1 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.00 -0.00 0.00 95 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 96 1 0.00 -0.00 0.00 0.01 0.00 -0.02 0.00 0.00 -0.00 97 1 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 0.00 98 1 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 139 140 141 A A A Frequencies -- 1133.1297 1133.3711 1133.7989 Red. masses -- 1.0181 1.0326 1.0297 Frc consts -- 0.7702 0.7815 0.7799 IR Inten -- 0.1744 0.0436 0.7869 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 1 -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 3 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 6 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 7 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 8 8 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 1 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 1 0.00 -0.00 -0.00 -0.00 -0.00 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0.00 33 1 0.05 -0.00 -0.03 0.11 0.01 -0.07 0.15 0.01 -0.09 34 1 -0.05 0.01 0.03 -0.10 -0.01 0.07 -0.15 -0.01 0.09 35 6 -0.00 -0.00 -0.01 0.01 0.00 0.01 0.00 -0.00 0.01 36 1 0.11 0.03 0.18 -0.18 -0.02 -0.25 -0.12 -0.00 -0.15 37 6 0.01 0.01 0.00 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 38 1 0.04 0.05 0.01 0.05 0.07 0.01 0.09 0.11 0.01 39 1 -0.18 -0.23 -0.03 0.13 0.16 0.02 0.02 0.02 0.00 40 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.01 41 1 0.01 -0.04 -0.03 0.00 -0.09 -0.09 0.01 -0.12 -0.12 42 1 -0.01 0.04 0.03 -0.00 0.10 0.07 -0.01 0.13 0.10 43 6 -0.01 -0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.01 44 1 0.15 0.03 0.24 -0.12 -0.03 -0.19 -0.02 -0.01 -0.04 45 1 -0.04 -0.00 -0.06 -0.04 -0.00 -0.07 -0.07 -0.01 -0.11 46 6 0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 47 1 0.03 0.14 -0.17 -0.02 -0.19 0.21 -0.00 -0.11 0.11 48 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 49 1 -0.03 0.09 -0.09 0.03 -0.04 0.05 -0.08 0.15 -0.16 50 1 0.04 -0.08 0.10 -0.03 0.05 -0.05 0.10 -0.16 0.17 51 6 0.00 0.01 0.01 0.00 0.01 0.01 -0.00 -0.01 -0.00 52 1 -0.04 -0.12 -0.10 -0.07 -0.23 -0.17 0.07 0.22 0.17 53 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.01 54 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 55 1 -0.06 -0.09 0.04 0.05 0.05 -0.01 -0.13 -0.15 0.06 56 1 0.07 0.09 -0.04 -0.04 -0.06 0.01 0.12 0.17 -0.06 57 6 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 58 1 -0.14 -0.01 -0.05 0.05 0.00 0.02 -0.20 -0.02 -0.07 59 1 0.31 0.04 0.11 0.23 0.03 0.08 -0.05 -0.01 -0.02 60 6 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.01 0.01 0.00 61 1 -0.14 0.12 0.07 -0.19 0.18 0.06 0.16 -0.16 -0.03 62 6 0.00 0.01 0.01 0.00 0.01 0.01 -0.00 -0.01 -0.01 63 1 -0.08 -0.26 -0.20 -0.06 -0.19 -0.14 0.02 0.04 0.02 64 1 0.02 0.09 0.07 -0.00 -0.03 -0.02 0.03 0.13 0.10 65 6 0.01 -0.01 -0.00 0.01 -0.01 -0.00 -0.01 0.01 0.01 66 1 -0.22 0.21 0.08 -0.18 0.16 0.07 0.06 -0.05 -0.03 67 1 0.10 -0.09 -0.04 -0.03 0.03 0.01 0.15 -0.13 -0.05 68 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 69 1 0.04 -0.00 -0.11 -0.03 0.01 0.06 0.08 -0.02 -0.20 70 1 -0.04 0.00 0.12 0.02 -0.01 -0.07 -0.07 0.03 0.22 71 6 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.00 72 1 0.18 0.04 0.04 0.26 0.02 0.10 -0.22 0.00 -0.10 73 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 74 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 75 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 76 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 77 1 -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 1 -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 -0.01 0.00 -0.01 86 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 87 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 90 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 91 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 92 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 93 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 94 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 95 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 96 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 97 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 98 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 142 143 144 A A A Frequencies -- 1152.9793 1155.6515 1159.5042 Red. masses -- 1.7529 1.8057 1.7835 Frc consts -- 1.3729 1.4209 1.4128 IR Inten -- 39.2062 4.0373 2.3815 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.02 0.05 0.26 0.00 0.00 0.01 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 3 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 5 8 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 6 6 0.04 -0.04 -0.06 0.00 -0.00 -0.00 0.00 0.00 -0.00 7 8 0.00 -0.00 -0.00 -0.03 0.00 0.03 -0.00 0.00 0.00 8 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.02 -0.02 9 6 -0.00 0.01 0.00 0.02 -0.12 -0.03 0.00 -0.00 -0.00 10 1 0.01 0.00 -0.01 -0.26 -0.02 0.29 -0.00 -0.00 0.01 11 1 -0.01 -0.01 0.01 0.22 0.21 -0.19 0.00 0.00 -0.00 12 6 -0.00 -0.01 0.00 0.04 0.11 -0.04 0.00 0.00 -0.00 13 1 0.02 -0.01 -0.01 -0.29 0.11 0.22 -0.00 0.00 0.00 14 1 -0.01 0.01 0.01 0.16 -0.27 -0.15 0.00 -0.00 -0.00 15 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.12 -0.00 -0.03 16 1 -0.00 -0.00 -0.01 0.00 0.00 -0.01 -0.04 -0.06 0.36 17 1 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.17 0.12 -0.33 18 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.08 -0.03 0.09 19 1 -0.01 0.01 -0.00 -0.01 -0.00 -0.00 0.32 -0.02 0.15 20 1 0.00 -0.01 0.00 0.00 -0.00 0.01 -0.19 0.07 -0.32 21 6 -0.01 -0.01 -0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 22 6 -0.01 -0.03 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 23 6 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-0.00 -0.00 0.00 0.00 -0.00 -0.00 42 1 0.00 -0.04 -0.04 0.01 0.00 -0.00 -0.00 -0.00 -0.00 43 6 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 44 1 -0.02 0.02 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 45 1 0.03 -0.02 0.05 0.00 -0.00 0.00 0.00 -0.00 0.00 46 6 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 47 1 -0.10 0.05 0.03 -0.01 0.00 0.00 -0.00 0.00 0.00 48 6 0.03 -0.02 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 49 1 -0.10 0.15 -0.17 -0.01 0.01 -0.01 -0.00 0.00 -0.00 50 1 -0.02 0.05 -0.04 -0.00 0.00 -0.00 -0.00 0.00 -0.00 51 6 -0.01 0.04 -0.05 -0.00 0.00 -0.00 -0.00 0.00 -0.00 52 1 -0.11 -0.02 0.16 -0.01 -0.00 0.01 -0.00 -0.00 0.00 53 6 -0.04 -0.08 0.13 -0.00 -0.01 0.01 -0.00 -0.00 0.00 54 6 -0.02 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 55 1 0.15 0.19 -0.11 0.01 0.01 -0.00 0.00 0.00 -0.00 56 1 -0.08 -0.10 0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 57 6 -0.02 -0.02 0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 58 1 0.15 -0.09 0.03 0.01 -0.01 0.00 0.00 -0.00 0.00 59 1 -0.03 0.08 -0.05 -0.00 0.00 -0.00 -0.00 0.00 -0.00 60 6 0.04 0.04 -0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 61 1 -0.06 0.14 -0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.00 62 6 -0.00 -0.02 0.05 -0.00 -0.00 0.00 -0.00 -0.00 0.00 63 1 0.07 0.08 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 64 1 -0.15 -0.16 -0.10 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 65 6 -0.02 -0.02 0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 66 1 -0.07 0.07 -0.06 -0.00 0.00 -0.00 -0.00 0.00 -0.00 67 1 0.27 -0.18 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.00 68 6 0.00 0.04 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 69 1 -0.02 0.04 0.07 -0.00 0.00 0.00 -0.00 0.00 0.00 70 1 -0.07 0.02 0.17 -0.00 0.00 0.01 -0.00 0.00 0.00 71 6 0.02 -0.02 -0.06 0.00 -0.00 -0.00 0.00 -0.00 -0.00 72 1 0.02 0.33 -0.34 -0.00 0.02 -0.02 0.00 0.01 -0.01 73 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.11 0.00 0.07 74 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.10 0.00 -0.09 75 6 -0.00 -0.01 -0.00 0.02 0.13 0.02 0.00 0.00 0.00 76 6 0.00 0.01 0.00 -0.04 -0.13 -0.00 -0.00 -0.00 -0.00 77 1 -0.01 0.01 0.00 0.22 -0.19 -0.01 0.01 -0.01 -0.00 78 1 0.01 -0.00 0.00 -0.30 0.07 -0.06 -0.00 0.00 -0.00 79 1 0.00 -0.01 0.01 0.05 0.14 -0.25 0.00 0.00 -0.00 80 1 -0.00 0.00 -0.02 0.07 -0.03 0.32 0.00 -0.00 0.01 81 1 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.27 0.03 0.05 82 1 0.00 0.01 -0.00 0.00 0.00 0.00 -0.20 -0.17 -0.15 83 1 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.02 -0.31 0.10 84 1 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.14 0.28 0.01 85 1 -0.13 0.16 -0.23 -0.01 0.01 -0.01 0.00 0.00 -0.00 86 6 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 87 6 -0.00 0.01 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 88 1 -0.01 -0.01 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 89 1 0.05 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 90 1 -0.02 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 91 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 92 1 0.01 -0.02 -0.01 0.00 -0.00 -0.00 0.00 -0.01 0.00 93 1 -0.00 -0.03 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 94 1 -0.03 0.03 -0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 95 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 96 1 -0.02 -0.01 0.05 -0.00 -0.00 0.00 -0.00 0.00 0.00 97 1 -0.01 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 98 1 0.01 -0.02 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 145 146 147 A A A Frequencies -- 1172.2786 1194.1187 1202.5280 Red. masses -- 3.0884 1.4989 1.1992 Frc consts -- 2.5006 1.2593 1.0217 IR Inten -- 35.2196 27.8650 2.2825 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.18 0.10 0.05 -0.06 -0.04 -0.02 -0.00 -0.02 2 1 0.03 0.11 0.36 0.01 -0.03 0.16 -0.02 -0.03 -0.07 3 8 -0.02 -0.02 -0.01 -0.00 0.01 -0.00 0.01 0.00 0.00 4 3 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 5 8 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 6 6 0.04 -0.06 0.07 0.01 -0.02 0.04 0.01 0.00 0.01 7 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 8 8 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 1 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 1 -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 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 17 1 -0.00 0.01 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 18 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 19 1 -0.01 0.01 -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 6 -0.01 -0.03 -0.04 -0.01 0.01 0.01 0.01 -0.00 0.01 22 6 -0.02 -0.07 -0.04 0.01 0.01 0.01 0.00 0.00 0.00 23 6 0.00 -0.03 0.03 0.00 0.01 -0.01 0.02 -0.01 -0.04 24 1 -0.06 0.08 -0.05 -0.02 -0.00 0.01 -0.17 0.16 -0.10 25 1 -0.05 0.04 0.03 0.04 -0.03 -0.01 -0.13 0.11 -0.09 26 6 0.16 -0.09 -0.06 -0.07 0.03 0.03 0.02 -0.03 0.07 27 6 -0.04 0.06 -0.01 0.01 -0.02 0.00 -0.01 0.01 0.01 28 1 -0.00 0.06 -0.03 -0.01 -0.06 -0.01 0.23 -0.19 -0.28 29 6 0.04 -0.03 -0.02 -0.02 0.01 0.01 0.01 0.01 -0.02 30 1 -0.09 0.00 0.02 0.03 0.01 -0.03 0.02 0.18 -0.19 31 1 0.12 0.05 0.02 -0.05 -0.04 0.02 -0.00 -0.22 0.27 32 6 0.01 0.02 -0.03 -0.01 -0.00 0.01 -0.03 0.02 -0.02 33 1 -0.09 0.04 0.05 0.08 0.00 -0.05 -0.00 0.09 0.02 34 1 -0.15 -0.03 0.13 0.07 0.01 -0.05 0.25 -0.03 -0.13 35 6 -0.06 0.01 0.05 0.02 -0.00 -0.02 0.02 -0.01 0.02 36 1 0.01 -0.09 0.02 -0.03 0.07 -0.00 -0.02 0.21 0.24 37 6 0.02 -0.03 -0.02 -0.01 0.01 0.01 -0.01 0.02 0.02 38 1 0.12 0.14 -0.07 -0.06 -0.07 0.03 -0.04 -0.06 0.07 39 1 -0.09 -0.04 0.05 0.05 0.04 -0.01 0.03 0.03 -0.00 40 6 -0.04 -0.02 -0.02 0.02 0.01 0.00 -0.02 0.03 -0.02 41 1 -0.02 -0.07 -0.04 0.02 0.01 0.01 0.09 -0.18 -0.12 42 1 0.01 -0.09 -0.10 -0.01 0.02 0.03 -0.10 -0.00 0.02 43 6 0.02 -0.02 -0.02 -0.01 0.01 0.01 -0.00 -0.01 -0.02 44 1 -0.07 0.04 -0.05 0.02 -0.01 0.02 -0.14 -0.02 -0.21 45 1 0.08 -0.05 0.14 -0.02 0.01 -0.03 0.17 -0.01 0.29 46 6 -0.00 0.05 0.04 0.00 -0.02 -0.01 0.00 -0.03 0.03 47 1 -0.28 0.17 0.08 0.09 -0.08 -0.01 -0.16 -0.09 0.19 48 6 -0.04 0.00 0.00 -0.04 -0.01 0.03 0.00 -0.00 -0.00 49 1 -0.01 0.01 0.01 -0.12 0.13 -0.12 0.01 -0.00 0.00 50 1 -0.04 0.02 -0.03 -0.12 0.11 -0.11 0.01 -0.01 0.01 51 6 0.03 -0.03 0.04 0.02 -0.00 -0.00 -0.00 0.00 0.00 52 1 -0.06 -0.11 0.17 -0.20 -0.18 0.33 0.01 0.01 -0.01 53 6 0.05 0.10 -0.15 0.08 0.01 -0.05 -0.01 0.00 0.00 54 6 0.02 0.03 0.01 -0.02 0.03 -0.01 0.00 -0.00 0.00 55 1 -0.09 -0.12 0.08 -0.10 -0.18 0.12 0.01 0.01 -0.01 56 1 -0.05 -0.09 0.02 -0.06 -0.08 -0.06 0.00 0.00 0.01 57 6 -0.00 0.02 -0.03 -0.02 -0.00 -0.01 0.00 0.00 0.00 58 1 0.10 0.09 0.04 0.30 0.03 0.10 -0.01 -0.00 -0.00 59 1 -0.07 -0.07 0.01 -0.21 -0.04 -0.06 0.01 0.00 0.00 60 6 -0.03 -0.06 0.03 0.01 -0.04 0.01 -0.00 0.00 -0.00 61 1 -0.00 -0.05 -0.07 0.10 -0.05 -0.24 -0.01 0.01 0.01 62 6 0.01 0.02 -0.04 0.01 0.02 -0.03 -0.00 -0.00 0.00 63 1 -0.06 -0.05 0.04 -0.03 -0.03 0.02 0.00 0.00 -0.00 64 1 0.13 0.05 0.01 0.10 0.02 -0.00 -0.00 0.00 0.00 65 6 0.00 0.02 -0.03 -0.02 0.02 0.01 0.00 -0.00 0.00 66 1 -0.02 0.02 0.07 -0.16 0.14 0.07 0.01 -0.01 -0.01 67 1 0.01 -0.05 -0.07 0.24 -0.20 -0.08 -0.01 0.01 0.01 68 6 -0.00 -0.03 -0.02 -0.03 0.01 -0.03 0.00 -0.00 0.00 69 1 -0.01 -0.04 0.05 -0.04 -0.05 0.19 0.00 0.00 -0.01 70 1 -0.01 0.03 0.09 -0.01 0.10 0.09 0.00 -0.01 -0.01 71 6 -0.01 0.00 0.07 0.03 -0.00 0.04 -0.00 0.00 -0.00 72 1 0.01 -0.03 0.11 0.15 0.15 -0.02 -0.01 -0.01 0.00 73 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 74 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 75 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 76 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 77 1 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 -0.01 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 1 0.00 0.01 -0.00 -0.00 0.01 -0.01 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 0.01 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 -0.17 -0.10 0.07 -0.16 0.01 -0.01 -0.05 0.04 -0.03 86 6 -0.01 -0.04 -0.02 -0.00 0.01 0.00 0.00 0.00 0.00 87 6 -0.00 0.03 0.02 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 88 1 -0.05 -0.04 -0.05 0.02 0.01 0.01 -0.00 0.00 0.01 89 1 0.14 0.01 -0.02 -0.03 -0.00 0.00 -0.01 -0.00 0.00 90 1 -0.05 -0.07 -0.01 0.01 0.02 0.00 0.01 0.00 0.00 91 6 0.01 0.02 0.02 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 92 1 0.02 -0.06 -0.03 -0.00 0.01 0.01 -0.00 0.01 0.00 93 1 -0.01 -0.08 0.00 -0.00 0.02 -0.00 0.00 0.01 -0.00 94 1 -0.07 0.09 -0.07 0.02 -0.02 0.02 0.00 -0.00 0.00 95 6 0.01 0.03 0.01 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 96 1 -0.04 -0.03 0.13 0.00 0.01 -0.03 0.01 0.00 -0.01 97 1 -0.02 -0.04 -0.07 -0.00 0.01 0.02 0.01 0.00 -0.00 98 1 0.02 -0.05 -0.05 -0.00 0.02 0.00 -0.00 0.00 0.01 148 149 150 A A A Frequencies -- 1209.9746 1210.5398 1215.7829 Red. masses -- 1.2183 1.2633 1.4221 Frc consts -- 1.0509 1.0907 1.2385 IR Inten -- 6.2315 8.3761 12.0186 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 -0.01 0.05 0.04 0.00 0.00 -0.00 2 1 0.03 0.04 0.09 0.03 0.05 0.05 -0.00 0.00 0.00 3 8 0.00 0.00 -0.00 0.01 -0.00 -0.01 -0.00 -0.00 0.00 4 3 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 5 8 0.00 0.01 -0.01 -0.00 0.00 0.01 -0.00 0.00 0.00 6 6 -0.00 -0.02 0.04 0.01 -0.01 -0.03 0.00 -0.00 -0.00 7 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.02 0.02 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 1 -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 1 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 0.00 15 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.04 0.06 -0.08 16 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.08 -0.12 -0.11 17 1 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.03 0.07 -0.16 18 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.03 0.00 0.03 19 1 -0.00 0.01 -0.00 -0.00 0.01 -0.00 0.03 0.00 0.03 20 1 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.06 -0.18 0.05 21 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 22 6 -0.00 -0.01 -0.00 -0.00 -0.02 -0.01 -0.00 -0.00 -0.00 23 6 0.01 0.01 0.00 0.02 0.02 0.01 0.00 0.00 -0.00 24 1 -0.09 0.05 0.02 -0.16 0.10 0.03 -0.00 0.00 -0.00 25 1 0.08 -0.07 -0.01 0.14 -0.14 -0.02 0.00 -0.00 -0.00 26 6 -0.02 -0.03 -0.00 -0.01 -0.07 -0.02 -0.00 -0.00 0.00 27 6 -0.01 -0.01 -0.00 -0.03 -0.02 -0.00 0.00 -0.00 -0.00 28 1 -0.09 -0.09 -0.01 -0.17 -0.17 -0.01 -0.00 -0.00 -0.00 29 6 -0.01 0.01 -0.00 -0.01 0.01 -0.01 -0.00 0.00 -0.00 30 1 0.00 0.04 -0.05 -0.00 0.07 -0.08 0.00 0.00 -0.00 31 1 -0.03 -0.07 0.05 -0.05 -0.11 0.09 -0.00 -0.00 0.00 32 6 -0.00 0.02 0.01 0.00 0.04 0.01 -0.00 0.00 0.00 33 1 0.13 0.01 -0.09 0.21 0.01 -0.15 0.00 0.00 -0.00 34 1 0.00 0.04 -0.02 -0.01 0.07 -0.01 0.00 0.00 -0.00 35 6 -0.00 -0.00 -0.01 -0.01 -0.01 -0.01 0.00 -0.00 -0.00 36 1 -0.13 0.11 -0.03 -0.24 0.19 -0.05 -0.00 0.00 0.00 37 6 0.01 0.01 -0.00 0.02 0.01 -0.00 -0.00 0.00 0.00 38 1 -0.11 -0.13 -0.02 -0.19 -0.24 -0.06 -0.00 -0.00 0.00 39 1 0.09 0.11 0.02 0.15 0.20 0.03 0.00 0.00 0.00 40 6 0.02 0.00 -0.01 0.03 -0.00 -0.01 0.00 0.00 -0.00 41 1 0.02 0.03 0.04 0.04 0.06 0.08 0.00 -0.00 -0.00 42 1 -0.03 0.09 0.09 -0.04 0.17 0.16 -0.00 0.00 0.00 43 6 0.01 -0.01 0.00 0.02 -0.02 0.00 0.00 -0.00 -0.00 44 1 0.04 0.01 0.07 0.08 0.02 0.14 0.00 -0.00 0.00 45 1 -0.06 -0.04 -0.08 -0.11 -0.08 -0.14 -0.00 -0.00 -0.00 46 6 -0.01 0.00 0.01 -0.01 0.01 0.02 0.00 -0.00 0.00 47 1 0.14 -0.09 0.01 0.25 -0.15 0.02 0.00 -0.00 0.00 48 6 0.01 0.03 0.01 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 49 1 0.03 -0.16 0.17 0.00 0.08 -0.08 0.00 0.00 -0.00 50 1 -0.00 0.08 -0.14 0.02 -0.06 0.09 0.00 -0.01 0.01 51 6 -0.00 -0.03 -0.01 0.00 0.02 0.01 0.00 0.00 0.00 52 1 -0.01 -0.16 -0.18 0.04 0.11 0.06 0.01 0.01 0.00 53 6 -0.02 -0.02 -0.07 0.00 0.02 0.04 -0.00 0.00 0.00 54 6 0.01 0.01 0.04 -0.00 -0.01 -0.02 0.00 -0.00 -0.00 55 1 0.06 0.05 0.03 -0.02 0.01 -0.04 0.00 0.01 -0.01 56 1 0.14 0.17 -0.07 -0.09 -0.12 0.05 -0.01 -0.01 0.01 57 6 0.01 -0.01 0.01 -0.00 0.01 -0.01 -0.00 0.00 -0.00 58 1 -0.20 -0.06 -0.08 0.07 0.04 0.03 -0.00 0.00 0.00 59 1 0.15 0.01 0.06 -0.05 -0.00 -0.02 0.00 0.00 0.00 60 6 -0.00 -0.01 -0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 61 1 0.07 -0.18 0.28 -0.07 0.12 -0.12 -0.01 0.01 -0.00 62 6 0.00 0.02 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 63 1 0.05 0.19 0.16 -0.03 -0.11 -0.09 -0.00 -0.01 -0.01 64 1 -0.07 -0.24 -0.19 0.03 0.14 0.11 0.00 0.01 0.01 65 6 -0.00 0.02 -0.03 0.00 -0.01 0.01 0.00 -0.00 0.00 66 1 -0.06 0.05 0.03 0.06 -0.06 -0.03 0.01 -0.01 -0.00 67 1 0.03 -0.09 -0.09 -0.06 0.08 0.06 -0.01 0.01 0.01 68 6 0.02 0.02 -0.01 -0.01 -0.02 0.01 -0.00 -0.00 0.00 69 1 -0.04 0.07 0.04 0.03 -0.04 -0.06 0.00 -0.00 -0.01 70 1 -0.09 -0.00 0.26 0.05 -0.01 -0.13 0.00 -0.00 -0.01 71 6 -0.02 -0.01 0.02 0.01 0.00 -0.01 0.00 0.00 -0.00 72 1 -0.12 0.18 -0.18 0.03 -0.13 0.11 -0.00 -0.01 0.01 73 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.09 0.08 74 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.08 0.02 -0.04 75 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 76 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 77 1 0.00 -0.00 0.00 0.00 0.00 -0.01 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 -0.01 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 1 -0.00 0.01 -0.01 0.00 -0.01 0.01 -0.20 0.61 -0.39 82 1 0.00 -0.01 0.00 -0.00 0.01 -0.01 0.08 -0.32 0.18 83 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.05 0.12 0.08 84 1 0.00 0.00 0.00 -0.01 -0.00 -0.01 0.24 0.13 0.22 85 1 -0.01 -0.01 0.03 0.01 -0.04 -0.00 -0.01 0.00 -0.00 86 6 -0.00 -0.01 -0.01 -0.00 -0.02 -0.01 -0.00 0.00 0.00 87 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 -0.00 88 1 -0.00 -0.00 -0.01 -0.01 -0.01 -0.02 -0.00 0.00 0.00 89 1 0.02 0.00 -0.00 0.04 0.00 -0.01 0.00 -0.00 0.00 90 1 -0.01 -0.01 -0.00 -0.01 -0.02 -0.00 0.00 -0.00 0.00 91 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.00 0.00 -0.00 92 1 0.00 -0.01 -0.00 0.01 -0.02 -0.01 -0.00 -0.00 0.00 93 1 -0.00 -0.01 0.00 -0.00 -0.03 0.00 0.00 0.00 -0.00 94 1 -0.01 0.01 -0.01 -0.02 0.03 -0.02 0.00 -0.00 0.00 95 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 96 1 -0.01 -0.00 0.01 -0.01 -0.01 0.04 0.00 0.00 -0.00 97 1 -0.01 -0.01 -0.00 -0.01 -0.01 -0.02 -0.00 -0.00 0.00 98 1 0.00 -0.01 -0.01 0.01 -0.02 -0.01 0.00 -0.00 -0.00 151 152 153 A A A Frequencies -- 1223.6749 1230.3264 1233.1044 Red. masses -- 1.3972 2.5557 2.5599 Frc consts -- 1.2327 2.2793 2.2934 IR Inten -- 10.6573 24.9588 12.7963 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.02 0.01 0.02 -0.02 0.01 0.01 2 1 0.00 0.00 0.01 -0.01 -0.03 -0.14 -0.01 -0.03 -0.15 3 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 4 3 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 5 8 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 6 6 0.00 -0.00 0.00 -0.02 0.03 -0.01 -0.02 0.03 -0.01 7 8 -0.00 0.03 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 9 6 -0.01 -0.08 0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 1 -0.15 -0.04 0.15 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 1 -0.10 0.09 -0.10 -0.00 0.00 -0.00 -0.00 0.00 -0.00 12 6 0.02 -0.08 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 13 1 0.13 -0.08 -0.05 0.00 -0.00 -0.00 0.00 -0.00 0.00 14 1 -0.09 0.07 -0.20 -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 0.01 0.01 0.02 17 1 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.01 18 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.00 -0.00 0.00 0.01 -0.01 0.01 0.01 -0.03 0.00 20 1 -0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.00 0.02 -0.00 21 6 -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 -0.02 0.02 -0.02 -0.02 -0.00 0.02 23 6 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 -0.01 0.01 0.00 -0.00 0.00 0.00 25 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 -0.00 0.00 -0.00 0.01 -0.01 -0.01 0.01 -0.01 -0.01 27 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 28 1 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 29 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 30 1 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 31 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 32 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 34 1 0.00 0.00 -0.00 -0.02 0.00 0.01 -0.01 0.00 0.01 35 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 36 1 -0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.01 0.00 0.00 37 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 38 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 39 1 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 40 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 41 1 0.00 0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 42 1 -0.00 -0.00 0.00 0.00 0.01 0.01 -0.00 0.01 0.01 43 6 -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 0.01 -0.00 0.00 0.00 45 1 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 -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 1 0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 48 6 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 49 1 -0.00 0.00 -0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.01 50 1 0.00 -0.00 0.01 -0.02 0.03 -0.02 -0.02 0.03 -0.02 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 -0.04 -0.04 0.03 -0.04 -0.04 0.03 53 6 -0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.01 0.01 54 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 55 1 0.00 0.01 -0.00 -0.04 -0.06 0.03 -0.05 -0.07 0.03 56 1 -0.00 -0.01 0.00 0.05 0.07 -0.04 0.05 0.08 -0.03 57 6 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.01 0.00 58 1 -0.00 0.00 -0.00 0.04 -0.01 0.01 0.04 -0.01 0.01 59 1 0.00 0.00 0.00 -0.04 -0.01 -0.02 -0.05 -0.01 -0.02 60 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 61 1 -0.01 0.01 0.00 0.06 -0.04 -0.04 0.06 -0.04 -0.04 62 6 -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 0.01 0.02 0.00 0.01 0.02 0.00 64 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 -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 0.01 -0.00 -0.00 -0.05 0.05 0.02 -0.05 0.05 0.02 67 1 -0.01 0.01 0.00 0.05 -0.05 -0.01 0.05 -0.04 -0.01 68 6 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 69 1 0.00 -0.00 -0.00 -0.02 0.01 0.06 -0.02 0.01 0.06 70 1 0.00 -0.00 0.00 0.02 0.01 -0.05 0.02 0.00 -0.06 71 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 72 1 -0.00 -0.01 0.00 0.05 0.04 -0.01 0.05 0.04 -0.01 73 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 74 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 75 6 0.04 0.06 -0.07 0.00 0.00 -0.00 0.00 0.00 -0.00 76 6 -0.05 0.08 0.03 -0.00 0.00 0.00 -0.00 0.00 -0.00 77 1 -0.05 -0.13 0.62 -0.00 -0.00 0.01 -0.00 -0.00 0.01 78 1 -0.05 0.06 -0.25 -0.00 0.00 -0.00 -0.00 0.00 -0.00 79 1 0.50 -0.22 0.06 0.01 -0.01 0.00 0.00 -0.00 0.00 80 1 -0.16 0.06 -0.11 -0.00 0.00 -0.00 -0.00 0.00 -0.00 81 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 82 1 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.01 -0.01 0.01 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 0.01 0.01 0.02 0.01 -0.00 0.00 85 1 -0.01 0.00 -0.00 0.11 -0.01 0.04 0.12 -0.01 0.04 86 6 -0.00 0.00 -0.00 0.17 -0.17 0.21 0.25 0.05 -0.19 87 6 0.00 -0.00 0.00 -0.05 0.06 -0.09 -0.06 -0.03 0.06 88 1 0.00 0.00 -0.00 -0.41 -0.07 0.14 0.04 -0.05 -0.11 89 1 0.00 0.00 -0.00 0.02 -0.15 0.24 -0.09 0.07 -0.12 90 1 -0.00 0.00 -0.00 0.30 -0.11 0.01 -0.33 -0.04 -0.02 91 6 0.00 -0.00 0.00 -0.04 0.06 -0.05 -0.10 -0.02 0.08 92 1 0.00 -0.00 0.00 -0.05 0.12 -0.01 -0.15 0.23 -0.31 93 1 -0.00 -0.00 -0.00 -0.07 0.16 -0.05 0.32 -0.19 0.17 94 1 -0.00 -0.00 0.00 -0.06 0.06 -0.03 0.24 0.06 -0.19 95 6 0.00 -0.00 0.00 -0.08 0.05 -0.07 -0.09 0.00 0.05 96 1 -0.00 0.00 -0.00 0.25 -0.08 0.04 0.13 -0.07 0.09 97 1 -0.00 -0.00 0.00 0.21 0.06 -0.37 0.11 0.08 -0.02 98 1 0.00 0.00 -0.00 -0.01 -0.18 0.21 -0.05 -0.05 0.33 154 155 156 A A A Frequencies -- 1236.4288 1240.8776 1243.4308 Red. masses -- 1.4660 1.2362 1.1215 Frc consts -- 1.3204 1.1215 1.0216 IR Inten -- 94.5374 6.8463 6.8110 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 -0.05 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 1 0.03 0.04 0.45 0.00 0.00 0.02 0.00 0.00 0.01 3 8 -0.02 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 4 3 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 5 8 -0.01 0.03 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 6 6 0.05 -0.08 0.03 0.00 -0.00 0.00 0.00 -0.00 -0.00 7 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 0.00 0.02 8 8 0.00 -0.00 0.00 -0.04 0.03 0.01 -0.00 0.00 0.00 9 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.03 10 1 0.01 0.00 -0.00 0.01 -0.00 0.00 -0.42 0.07 -0.13 11 1 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.49 -0.06 0.15 12 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 0.01 0.01 13 1 -0.00 0.00 -0.01 -0.00 0.00 -0.01 0.06 -0.01 0.44 14 1 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.11 0.00 -0.46 15 6 -0.00 -0.00 0.00 0.07 -0.02 -0.02 0.00 -0.00 -0.00 16 1 -0.01 -0.01 -0.02 0.10 0.18 0.36 -0.00 -0.00 0.01 17 1 0.00 0.01 0.01 -0.20 -0.17 -0.32 -0.00 -0.00 -0.01 18 6 -0.00 -0.00 0.00 0.05 -0.01 -0.06 0.00 -0.00 -0.00 19 1 -0.01 0.04 -0.00 -0.12 -0.32 -0.07 -0.01 0.00 -0.00 20 1 -0.00 -0.03 -0.01 0.05 0.25 0.12 0.01 -0.01 0.01 21 6 -0.02 0.01 -0.00 -0.00 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 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 24 1 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 25 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 26 6 -0.04 0.03 0.03 -0.00 0.00 0.00 -0.00 0.00 -0.00 27 6 0.02 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 28 1 -0.00 0.01 0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 29 6 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 30 1 0.01 -0.02 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 31 1 -0.02 0.01 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 32 6 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 33 1 0.05 0.01 -0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 34 1 0.02 -0.01 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 35 6 0.02 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 36 1 0.02 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 37 6 -0.01 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 38 1 0.00 0.01 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 39 1 0.00 -0.02 -0.02 0.00 0.00 -0.00 0.00 0.00 0.00 40 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 42 1 0.00 -0.05 -0.04 0.00 -0.00 -0.00 -0.00 0.00 0.00 43 6 -0.01 0.01 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 -0.00 -0.00 -0.00 46 6 0.01 -0.02 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 47 1 -0.01 -0.00 -0.02 0.00 -0.00 -0.00 0.00 -0.01 0.00 48 6 0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 49 1 0.01 0.04 -0.04 -0.00 0.00 -0.00 0.00 0.00 -0.00 50 1 0.06 -0.07 0.05 0.00 -0.00 0.00 -0.00 0.00 -0.00 51 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.11 0.11 -0.08 0.01 0.00 -0.01 0.00 0.00 -0.00 53 6 0.02 0.03 -0.04 0.00 0.00 -0.00 0.00 0.00 -0.00 54 6 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 55 1 0.15 0.20 -0.08 0.01 0.01 -0.00 0.00 0.00 -0.00 56 1 -0.18 -0.25 0.11 -0.01 -0.01 0.00 -0.00 -0.00 0.00 57 6 -0.00 0.02 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 58 1 -0.12 0.03 -0.03 -0.01 0.00 -0.00 0.00 0.00 0.00 59 1 0.13 0.03 0.05 0.01 0.00 0.00 0.00 0.00 0.00 60 6 -0.01 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 61 1 -0.18 0.14 0.11 -0.01 0.01 0.01 -0.00 0.00 0.00 62 6 -0.01 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 63 1 -0.04 -0.05 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 64 1 -0.01 0.03 0.03 -0.00 0.00 0.00 -0.00 -0.00 -0.00 65 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 66 1 0.15 -0.14 -0.06 0.01 -0.01 -0.00 0.00 -0.00 -0.00 67 1 -0.15 0.12 0.03 -0.01 0.01 0.00 -0.00 0.00 0.00 68 6 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 69 1 0.07 -0.03 -0.18 0.00 -0.00 -0.01 0.00 -0.00 -0.00 70 1 -0.07 -0.00 0.20 -0.00 0.00 0.01 -0.00 0.00 0.00 71 6 -0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 72 1 -0.17 -0.12 0.03 -0.01 -0.01 0.00 -0.00 0.00 -0.00 73 6 -0.00 0.00 -0.00 -0.02 0.01 0.00 -0.00 0.00 0.00 74 6 0.01 -0.00 -0.00 -0.04 0.00 0.06 0.00 0.00 0.00 75 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.07 0.01 76 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 0.05 -0.01 77 1 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.07 0.03 0.05 78 1 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.15 -0.02 -0.11 79 1 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.16 0.02 0.08 80 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.10 -0.02 -0.13 81 1 0.00 -0.01 0.01 0.01 0.06 -0.03 0.00 0.00 -0.00 82 1 -0.01 0.01 -0.01 0.05 -0.21 0.13 -0.00 -0.01 0.00 83 1 -0.01 -0.02 -0.01 0.21 0.25 0.19 0.01 0.01 0.01 84 1 0.00 0.01 0.01 -0.24 -0.29 -0.29 -0.01 -0.01 -0.01 85 1 -0.36 0.05 -0.12 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 86 6 0.08 -0.02 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 87 6 -0.02 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 88 1 -0.06 -0.02 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 89 1 -0.02 -0.01 0.02 0.00 -0.00 0.01 0.00 -0.00 0.00 90 1 -0.01 -0.02 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 91 6 -0.03 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 92 1 -0.04 0.07 -0.05 0.00 -0.00 0.00 -0.00 0.00 -0.00 93 1 0.05 0.01 0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 94 1 0.04 0.01 -0.04 -0.00 0.00 0.00 -0.00 0.00 -0.00 95 6 -0.03 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 96 1 0.07 -0.03 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 97 1 0.06 0.03 -0.06 0.00 0.00 -0.01 0.00 -0.00 -0.00 98 1 -0.01 -0.04 0.10 0.00 -0.00 0.00 0.00 -0.00 0.00 157 158 159 A A A Frequencies -- 1251.8674 1264.5871 1282.2573 Red. masses -- 1.1930 1.1461 1.5164 Frc consts -- 1.1016 1.0799 1.4690 IR Inten -- 3.4150 6.7707 14.8529 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.04 0.01 0.01 2 1 0.00 -0.00 0.02 -0.00 0.00 0.00 -0.02 -0.17 -0.24 3 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.01 -0.01 4 3 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 5 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 6 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.03 0.00 7 8 -0.00 -0.00 0.00 -0.02 0.01 0.02 -0.00 0.00 0.00 8 8 0.01 -0.00 -0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 6 0.00 -0.00 -0.00 0.01 0.04 -0.02 -0.00 0.00 -0.00 10 1 -0.01 0.00 -0.00 -0.05 0.04 -0.10 -0.01 0.00 -0.01 11 1 0.01 -0.00 0.00 0.14 -0.04 0.07 0.01 -0.00 0.00 12 6 0.00 0.00 0.00 0.01 -0.05 -0.00 0.00 -0.00 -0.00 13 1 0.00 0.00 0.01 0.09 -0.06 0.06 0.00 -0.00 0.01 14 1 -0.00 -0.00 -0.01 -0.07 0.04 -0.16 -0.00 0.00 -0.00 15 6 -0.03 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 16 1 0.13 0.26 0.09 0.00 0.00 0.00 -0.02 -0.03 -0.03 17 1 -0.10 -0.25 -0.11 -0.00 -0.01 -0.01 0.02 0.03 0.03 18 6 -0.03 0.00 0.06 -0.00 -0.00 -0.00 0.00 0.00 0.00 19 1 0.22 -0.42 0.13 0.00 -0.00 0.00 0.01 -0.04 0.01 20 1 -0.16 0.43 -0.17 -0.00 0.00 0.00 -0.00 0.03 0.00 21 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -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 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.00 -0.02 24 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.10 0.06 -0.01 25 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.17 0.16 -0.08 26 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.08 0.13 27 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.02 28 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.08 0.07 29 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.03 30 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.03 -0.12 0.13 31 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.02 32 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.04 0.02 -0.02 33 1 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.36 0.09 -0.22 34 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.05 -0.06 0.08 35 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.02 36 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.05 -0.10 -0.18 37 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.03 38 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.03 0.02 -0.01 39 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.02 -0.06 -0.06 40 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 -0.04 41 1 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.02 0.21 0.23 42 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.03 -0.29 -0.22 43 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.02 44 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.05 0.06 0.10 45 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 46 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.03 47 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.03 0.16 -0.18 48 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 49 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.03 0.00 0.01 50 1 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.11 0.12 -0.11 51 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.01 52 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.05 -0.08 53 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.07 0.02 0.04 54 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 55 1 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.02 -0.05 0.03 56 1 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.10 -0.13 0.03 57 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 58 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 59 1 0.01 0.00 0.00 -0.00 0.00 -0.00 0.07 0.00 0.03 60 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 61 1 -0.01 0.01 0.01 -0.00 0.00 -0.00 -0.01 0.00 0.06 62 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 63 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.06 0.05 64 1 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 65 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.01 66 1 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.03 67 1 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 68 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.01 -0.00 69 1 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.08 -0.05 -0.18 70 1 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.03 0.06 0.12 71 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.01 -0.00 72 1 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.09 0.00 -0.04 73 6 0.08 -0.01 -0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 74 6 -0.05 -0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 75 6 -0.00 -0.00 0.00 0.02 0.01 0.05 0.00 -0.00 0.00 76 6 0.00 0.00 -0.00 -0.05 0.00 -0.02 -0.00 0.00 -0.00 77 1 -0.00 0.00 0.00 0.18 0.03 -0.50 0.00 0.00 -0.01 78 1 0.00 0.00 -0.01 -0.09 -0.04 0.32 -0.00 -0.00 0.01 79 1 -0.01 0.00 0.00 0.56 -0.17 -0.12 0.02 -0.01 0.00 80 1 0.01 -0.00 -0.00 -0.36 0.13 0.03 0.00 0.00 0.00 81 1 -0.11 0.01 -0.04 -0.00 0.00 -0.00 0.00 0.01 -0.00 82 1 0.13 0.09 0.08 0.00 -0.00 0.00 -0.01 -0.00 -0.01 83 1 -0.25 -0.07 -0.25 -0.00 -0.00 -0.00 0.02 0.01 0.02 84 1 0.26 0.09 0.26 0.00 -0.00 0.00 -0.02 -0.01 -0.02 85 1 -0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.03 0.05 -0.03 86 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 87 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 88 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 89 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 90 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 91 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 92 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 93 1 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 94 1 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 95 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 96 1 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 97 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 98 1 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.01 -0.00 160 161 162 A A A Frequencies -- 1284.4035 1285.9667 1286.9387 Red. masses -- 1.5732 1.4099 1.1640 Frc consts -- 1.5291 1.3737 1.1358 IR Inten -- 9.2864 9.4810 3.2538 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 1 0.02 -0.03 -0.01 0.01 -0.01 -0.00 -0.02 -0.03 -0.00 3 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 4 3 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 5 8 0.01 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 6 6 -0.00 -0.01 0.05 -0.00 -0.00 0.01 -0.00 0.00 0.01 7 8 0.01 0.02 0.01 -0.04 -0.06 -0.03 0.00 0.00 0.00 8 8 -0.01 0.00 0.01 0.00 -0.00 0.00 0.05 -0.03 -0.04 9 6 -0.00 -0.02 -0.02 0.01 0.06 0.06 0.00 -0.00 -0.00 10 1 -0.08 0.00 0.02 0.26 -0.02 -0.05 -0.01 0.00 0.00 11 1 0.11 0.03 -0.02 -0.36 -0.09 0.06 0.01 0.00 -0.00 12 6 -0.02 -0.02 0.00 0.07 0.05 -0.00 -0.00 -0.00 0.00 13 1 0.02 -0.01 -0.10 -0.05 0.04 0.33 0.00 -0.00 -0.00 14 1 -0.02 0.05 0.12 0.04 -0.15 -0.39 -0.00 0.00 0.01 15 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.04 0.01 16 1 0.02 0.03 0.04 0.00 0.00 0.00 -0.15 -0.28 -0.32 17 1 -0.02 -0.04 -0.03 -0.00 -0.00 -0.00 0.18 0.29 0.25 18 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 19 1 -0.02 0.05 -0.01 -0.00 0.01 -0.00 0.13 -0.40 0.06 20 1 0.01 -0.05 0.00 -0.00 0.00 -0.00 -0.09 0.48 -0.06 21 6 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 6 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 24 1 -0.07 0.05 -0.02 -0.03 0.02 -0.01 -0.02 0.02 -0.02 25 1 -0.06 0.06 -0.02 -0.01 0.01 -0.00 0.03 -0.03 0.02 26 6 0.01 -0.02 0.07 0.01 -0.00 0.02 0.01 0.02 -0.00 27 6 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 28 1 -0.03 0.02 0.04 -0.01 -0.00 0.01 -0.02 -0.03 -0.00 29 6 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 30 1 -0.02 -0.05 0.06 -0.01 -0.01 0.02 -0.01 0.01 -0.01 31 1 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 32 6 -0.02 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 33 1 0.17 0.05 -0.10 0.05 0.02 -0.03 -0.02 0.00 0.01 34 1 -0.06 -0.03 0.06 -0.03 -0.01 0.02 -0.04 -0.01 0.02 35 6 0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 36 1 -0.05 -0.03 -0.11 -0.02 -0.01 -0.03 -0.01 0.01 -0.00 37 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 38 1 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 39 1 0.01 -0.02 -0.03 0.01 0.00 -0.01 0.02 0.02 0.00 40 6 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.01 41 1 0.01 0.07 0.08 0.01 0.01 0.02 0.00 -0.04 -0.04 42 1 -0.00 -0.16 -0.12 0.00 -0.05 -0.04 0.01 0.00 -0.00 43 6 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 44 1 0.04 0.02 0.07 0.01 0.01 0.02 0.01 -0.01 0.01 45 1 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 46 6 0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 47 1 0.02 0.07 -0.08 0.01 0.02 -0.02 0.01 -0.02 0.01 48 6 0.02 0.04 0.01 0.00 0.01 0.00 0.00 0.01 0.00 49 1 -0.15 0.09 -0.11 -0.04 0.02 -0.03 -0.03 0.02 -0.03 50 1 0.22 -0.24 0.20 0.06 -0.07 0.06 0.03 -0.03 0.02 51 6 -0.02 -0.03 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 52 1 0.04 0.16 0.14 0.01 0.04 0.04 0.01 0.03 0.01 53 6 -0.10 -0.09 -0.10 -0.03 -0.02 -0.03 -0.00 -0.02 -0.02 54 6 0.00 -0.00 0.03 0.00 -0.00 0.01 -0.00 0.00 0.00 55 1 0.13 0.19 -0.07 0.04 0.05 -0.02 0.04 0.04 -0.01 56 1 0.12 0.13 -0.07 0.03 0.04 -0.02 -0.01 -0.01 -0.00 57 6 0.02 0.02 0.01 0.01 0.01 0.00 0.00 0.00 0.00 58 1 -0.00 0.02 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 59 1 -0.12 0.02 -0.05 -0.04 0.00 -0.01 -0.00 0.01 -0.00 60 6 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 61 1 -0.02 0.04 -0.12 -0.01 0.01 -0.03 -0.02 0.02 -0.01 62 6 0.02 0.02 0.01 0.01 0.01 0.00 0.00 0.00 0.00 63 1 -0.03 -0.14 -0.11 -0.01 -0.04 -0.03 -0.01 -0.02 -0.01 64 1 0.02 0.03 0.01 0.01 0.01 0.00 0.00 0.00 0.00 65 6 0.01 0.02 0.02 0.00 0.00 0.00 -0.00 0.00 0.00 66 1 0.04 -0.02 0.06 0.01 -0.01 0.02 0.02 -0.01 0.00 67 1 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 68 6 0.04 0.02 -0.02 0.01 0.01 -0.00 0.00 0.00 -0.01 69 1 -0.16 0.10 0.40 -0.05 0.03 0.11 -0.02 0.01 0.05 70 1 0.00 -0.07 -0.09 0.00 -0.02 -0.03 -0.01 -0.00 0.03 71 6 -0.02 -0.02 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.00 72 1 0.17 -0.04 0.11 0.05 -0.01 0.03 0.00 -0.01 0.01 73 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.04 -0.02 0.04 74 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 75 6 -0.01 0.00 0.02 0.02 -0.01 -0.07 -0.00 0.00 0.00 76 6 0.02 -0.00 -0.00 -0.06 0.01 0.02 0.00 -0.00 -0.00 77 1 0.01 -0.00 -0.03 -0.05 0.01 0.13 0.00 0.00 -0.01 78 1 0.02 0.03 -0.14 -0.07 -0.08 0.42 0.00 0.00 -0.01 79 1 -0.05 0.02 0.01 0.12 -0.03 -0.02 -0.00 0.00 -0.00 80 1 -0.12 0.05 -0.00 0.39 -0.15 -0.01 -0.01 0.00 -0.00 81 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.04 -0.00 82 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.09 -0.02 -0.07 83 1 -0.02 -0.01 -0.02 -0.00 -0.00 -0.00 0.18 0.11 0.19 84 1 0.02 0.01 0.02 -0.00 0.00 0.00 -0.15 -0.10 -0.15 85 1 0.03 0.13 -0.06 0.00 0.03 -0.01 0.03 0.03 -0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 1 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 90 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 92 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 93 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 94 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 95 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 96 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 97 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 98 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 163 164 165 A A A Frequencies -- 1288.6352 1293.8804 1298.5312 Red. masses -- 1.6657 1.6373 2.7959 Frc consts -- 1.6297 1.6150 2.7776 IR Inten -- 21.5987 34.9194 81.7307 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.03 0.01 0.04 -0.00 0.08 0.06 2 1 -0.06 -0.14 -0.12 -0.10 -0.19 -0.22 0.07 0.20 0.18 3 8 -0.01 -0.00 0.00 0.02 0.01 -0.01 0.01 0.00 -0.01 4 3 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 5 8 0.00 -0.01 -0.00 -0.00 -0.04 -0.02 -0.00 0.01 0.00 6 6 -0.01 0.02 0.01 -0.04 0.06 0.04 -0.00 -0.01 -0.01 7 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 8 8 -0.01 0.01 0.01 -0.01 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 1 0.00 0.00 -0.00 -0.01 -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 -0.01 -0.00 0.00 0.01 0.00 0.00 0.00 14 1 -0.00 0.01 0.01 -0.00 -0.00 -0.01 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 0.04 0.05 0.02 0.03 0.04 -0.01 -0.02 -0.02 17 1 -0.03 -0.04 -0.04 -0.01 -0.03 -0.02 0.00 0.02 0.01 18 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 19 1 -0.02 0.07 -0.01 -0.01 0.04 -0.01 0.00 -0.01 0.00 20 1 0.02 -0.09 0.01 0.02 -0.06 0.02 -0.01 0.03 -0.01 21 6 0.00 -0.03 -0.02 0.01 0.00 0.01 -0.03 -0.09 -0.07 22 6 -0.00 -0.02 -0.01 0.00 0.00 0.00 -0.02 -0.07 -0.04 23 6 -0.03 -0.04 -0.01 -0.00 0.01 0.01 0.02 0.02 0.01 24 1 -0.20 0.23 -0.16 0.08 -0.07 0.04 0.09 -0.10 0.08 25 1 0.22 -0.15 0.16 0.00 -0.02 -0.01 -0.10 0.06 -0.08 26 6 0.11 0.12 0.03 -0.02 -0.02 -0.05 -0.05 -0.08 -0.03 27 6 0.03 0.04 0.01 -0.01 -0.00 -0.01 -0.03 -0.01 -0.00 28 1 -0.17 -0.19 -0.01 0.05 0.02 -0.03 0.09 0.07 -0.03 29 6 -0.02 -0.02 -0.00 0.01 -0.00 0.01 0.02 0.01 -0.00 30 1 -0.06 0.05 -0.05 0.02 0.03 -0.03 0.02 -0.00 0.01 31 1 -0.01 0.01 -0.01 0.01 -0.00 0.00 0.02 -0.01 0.02 32 6 0.01 -0.03 -0.03 0.01 0.00 0.01 0.01 0.02 0.01 33 1 0.00 0.05 0.03 -0.10 -0.04 0.06 -0.03 -0.03 0.00 34 1 -0.35 -0.08 0.24 0.08 0.04 -0.07 0.15 0.04 -0.11 35 6 0.01 0.02 0.02 -0.02 0.00 -0.01 -0.02 0.00 -0.00 36 1 -0.14 0.06 -0.11 0.07 -0.00 0.09 0.08 -0.06 0.05 37 6 -0.02 -0.03 -0.01 0.01 0.00 0.01 0.02 0.01 0.00 38 1 -0.03 -0.04 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 -0.02 39 1 0.15 0.17 0.01 -0.04 -0.02 0.03 -0.06 -0.06 0.01 40 6 -0.04 0.01 0.03 0.01 -0.01 -0.00 0.03 -0.02 -0.02 41 1 0.03 -0.28 -0.24 -0.02 0.02 0.00 -0.02 0.15 0.13 42 1 0.06 -0.09 -0.11 -0.01 0.12 0.10 -0.03 0.08 0.08 43 6 -0.02 -0.02 -0.02 0.01 -0.00 0.01 0.02 0.00 0.01 44 1 0.09 -0.04 0.11 -0.05 -0.01 -0.07 -0.04 0.02 -0.05 45 1 -0.01 -0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.01 -0.01 46 6 0.02 0.00 -0.00 -0.01 0.01 -0.00 -0.02 0.01 0.01 47 1 0.12 -0.09 0.03 -0.03 -0.03 0.05 -0.03 0.02 0.00 48 6 -0.01 -0.00 0.00 -0.02 0.01 0.03 -0.00 0.00 0.00 49 1 -0.01 0.03 -0.02 -0.15 0.16 -0.16 -0.01 0.01 -0.01 50 1 -0.02 0.03 -0.03 0.02 -0.01 -0.05 0.01 -0.01 0.00 51 6 0.00 0.00 0.00 0.01 -0.02 -0.01 0.00 -0.00 -0.00 52 1 0.01 0.00 -0.02 0.08 0.10 -0.01 0.01 0.02 0.01 53 6 0.04 -0.01 0.00 0.11 -0.10 -0.05 0.00 -0.01 -0.01 54 6 -0.01 0.01 -0.00 -0.03 0.03 0.01 -0.00 0.00 0.00 55 1 0.03 0.02 0.01 0.21 0.20 -0.02 0.01 0.02 -0.01 56 1 -0.06 -0.07 0.02 -0.18 -0.26 0.01 -0.01 -0.01 -0.01 57 6 -0.01 0.00 -0.00 -0.02 0.02 -0.00 -0.00 0.00 0.00 58 1 0.00 0.00 0.00 -0.01 0.02 -0.01 0.00 0.00 0.00 59 1 0.03 0.01 0.01 0.09 0.06 0.02 -0.01 0.01 -0.00 60 6 0.01 -0.01 0.00 0.02 -0.03 0.00 0.00 -0.00 -0.00 61 1 -0.03 0.03 0.02 -0.17 0.16 0.03 -0.02 0.02 -0.00 62 6 -0.01 0.00 -0.00 -0.02 0.02 0.01 0.00 0.00 0.00 63 1 -0.01 0.01 0.01 -0.07 -0.08 -0.01 -0.01 -0.02 -0.01 64 1 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.01 0.01 65 6 -0.01 0.00 -0.00 -0.03 0.03 0.00 -0.00 0.00 0.00 66 1 0.02 -0.02 -0.02 0.12 -0.11 -0.04 0.02 -0.02 0.00 67 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.00 68 6 -0.01 0.00 -0.01 -0.01 0.02 -0.04 0.00 0.00 -0.01 69 1 0.03 -0.02 -0.04 0.00 -0.03 0.08 -0.01 0.00 0.03 70 1 -0.03 0.02 0.08 -0.12 0.07 0.36 -0.02 0.00 0.04 71 6 0.01 -0.00 0.00 0.02 -0.02 0.02 -0.00 -0.00 0.00 72 1 -0.05 -0.01 -0.01 -0.14 -0.08 -0.00 -0.00 -0.01 0.01 73 6 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 74 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 75 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 76 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 77 1 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 78 1 0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.00 0.00 79 1 -0.01 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 80 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 81 1 -0.00 -0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 82 1 0.01 -0.00 0.01 0.01 0.01 0.01 -0.00 -0.02 0.00 83 1 -0.03 -0.02 -0.03 -0.01 -0.01 -0.01 -0.01 -0.00 -0.00 84 1 0.02 0.02 0.02 0.02 0.01 0.02 -0.01 -0.01 -0.01 85 1 0.04 0.07 -0.02 0.38 0.16 0.03 0.06 -0.11 0.07 86 6 0.02 0.08 0.05 -0.01 -0.02 -0.01 0.07 0.25 0.15 87 6 -0.00 -0.03 -0.02 0.00 0.01 0.00 -0.01 -0.08 -0.05 88 1 0.02 0.04 0.06 -0.00 -0.01 -0.02 0.06 0.12 0.20 89 1 -0.09 -0.01 0.01 0.02 0.00 -0.00 -0.26 -0.05 0.03 90 1 0.02 0.08 0.00 -0.01 -0.02 -0.00 0.04 0.23 0.01 91 6 -0.01 -0.02 -0.02 0.00 0.01 0.00 -0.02 -0.07 -0.05 92 1 -0.02 0.05 0.05 0.01 -0.02 -0.01 -0.06 0.18 0.16 93 1 0.04 0.07 0.01 -0.01 -0.02 -0.00 0.11 0.21 0.03 94 1 0.05 -0.06 0.04 -0.02 0.02 -0.01 0.14 -0.19 0.12 95 6 -0.01 -0.03 -0.01 0.00 0.01 0.00 -0.02 -0.08 -0.04 96 1 0.03 0.01 -0.09 -0.01 -0.00 0.02 0.09 0.03 -0.25 97 1 0.04 0.04 0.05 -0.01 -0.01 -0.01 0.14 0.14 0.13 98 1 -0.02 0.07 0.03 0.01 -0.02 -0.01 -0.06 0.21 0.09 166 167 168 A A A Frequencies -- 1319.8926 1320.3150 1320.6689 Red. masses -- 1.3587 1.8331 1.8288 Frc consts -- 1.3946 1.8828 1.8794 IR Inten -- 3.3190 0.6229 1.2869 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 2 1 -0.00 0.01 0.01 0.01 0.07 0.02 -0.05 -0.02 0.04 3 8 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 4 3 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 5 8 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 6 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 0.01 7 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 8 8 -0.01 -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 0.01 -0.00 0.00 0.03 -0.00 0.01 -0.01 0.00 -0.00 11 1 -0.01 0.00 -0.00 -0.01 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 0.01 0.00 -0.00 0.01 -0.00 -0.00 -0.01 14 1 -0.00 -0.00 -0.01 -0.01 0.00 -0.02 0.00 0.00 0.01 15 6 -0.01 0.01 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 1 -0.04 -0.05 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 17 1 -0.08 -0.24 -0.09 0.01 0.02 0.01 0.00 0.01 0.00 18 6 0.03 -0.00 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 19 1 0.02 0.05 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 20 1 0.03 0.05 0.04 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 21 6 -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 6 0.01 -0.01 0.00 0.06 -0.07 0.01 0.04 -0.04 0.01 24 1 -0.00 0.00 -0.00 0.00 0.03 -0.05 0.02 0.00 -0.03 25 1 -0.03 0.02 -0.01 -0.28 0.24 -0.08 -0.19 0.16 -0.05 26 6 -0.00 -0.00 -0.00 -0.03 -0.00 -0.05 -0.02 -0.01 -0.04 27 6 -0.00 0.01 0.01 -0.02 0.09 0.07 -0.00 0.06 0.04 28 1 -0.00 -0.00 -0.00 -0.03 -0.03 -0.01 -0.02 -0.02 -0.00 29 6 0.00 -0.00 -0.00 0.01 -0.02 -0.01 0.00 -0.01 -0.00 30 1 -0.01 -0.02 0.02 -0.08 -0.21 0.24 -0.05 -0.13 0.15 31 1 0.01 0.02 -0.02 0.07 0.21 -0.20 0.04 0.14 -0.14 32 6 0.00 0.00 0.00 0.00 0.01 0.03 0.00 0.00 0.02 33 1 -0.00 -0.01 0.00 -0.03 -0.06 0.00 -0.01 -0.04 -0.00 34 1 0.01 0.01 -0.01 0.08 0.06 -0.07 0.04 0.05 -0.05 35 6 -0.00 -0.00 -0.00 -0.01 -0.02 -0.03 -0.01 -0.01 -0.03 36 1 0.00 -0.00 0.00 0.01 -0.01 0.01 0.02 -0.01 0.02 37 6 -0.00 0.00 -0.00 -0.00 0.04 -0.01 0.00 0.03 -0.00 38 1 -0.01 -0.02 0.00 -0.13 -0.17 0.03 -0.10 -0.12 0.01 39 1 0.01 0.01 -0.00 0.12 0.10 -0.05 0.08 0.07 -0.02 40 6 -0.00 0.00 0.00 -0.01 0.05 0.03 -0.01 0.04 0.02 41 1 0.01 -0.02 -0.02 0.09 -0.26 -0.21 0.06 -0.16 -0.14 42 1 -0.00 0.01 0.01 -0.05 0.08 0.08 -0.04 0.06 0.07 43 6 -0.00 -0.00 -0.01 -0.03 -0.00 -0.07 -0.02 -0.00 -0.05 44 1 0.01 0.00 0.02 0.10 0.05 0.18 0.05 0.03 0.09 45 1 -0.00 -0.00 -0.00 -0.02 -0.02 -0.01 -0.00 -0.01 0.01 46 6 0.00 -0.01 0.01 0.04 -0.08 0.06 0.02 -0.06 0.04 47 1 0.00 0.01 -0.01 0.04 0.07 -0.11 0.02 0.04 -0.06 48 6 -0.00 0.00 -0.00 0.02 -0.03 0.05 -0.03 0.05 -0.08 49 1 0.00 -0.01 0.01 -0.05 0.01 -0.01 0.07 -0.02 0.03 50 1 -0.00 0.00 -0.00 -0.09 0.15 -0.17 0.15 -0.24 0.26 51 6 -0.00 -0.00 -0.00 0.02 -0.01 -0.07 -0.03 0.01 0.12 52 1 0.00 0.00 0.00 0.00 0.03 0.03 -0.00 -0.05 -0.04 53 6 0.00 0.00 0.00 -0.02 0.02 0.01 0.05 -0.04 -0.01 54 6 0.00 -0.00 0.00 0.02 -0.00 -0.01 -0.03 0.01 0.01 55 1 0.00 0.00 -0.00 -0.05 -0.03 -0.01 0.09 0.08 0.01 56 1 -0.00 -0.00 0.00 0.01 0.02 0.03 -0.04 -0.06 -0.04 57 6 0.00 0.00 0.00 -0.00 -0.00 0.02 0.01 0.00 -0.03 58 1 -0.00 -0.00 -0.00 -0.17 -0.05 -0.07 0.25 0.08 0.10 59 1 0.00 0.00 0.00 0.20 0.06 0.05 -0.30 -0.10 -0.08 60 6 -0.00 0.00 -0.00 -0.01 0.01 0.02 0.01 -0.02 -0.02 61 1 0.00 -0.00 0.00 0.00 -0.00 0.02 -0.01 0.01 -0.03 62 6 -0.00 -0.00 -0.00 -0.02 -0.01 -0.02 0.02 0.00 0.03 63 1 -0.00 -0.00 -0.00 -0.06 -0.09 -0.03 0.09 0.14 0.05 64 1 0.00 0.01 0.00 0.06 0.10 0.08 -0.09 -0.15 -0.11 65 6 -0.00 0.00 0.00 -0.04 0.03 0.02 0.06 -0.04 -0.03 66 1 -0.00 0.00 0.00 0.09 -0.08 -0.06 -0.15 0.14 0.09 67 1 0.00 -0.00 -0.00 0.01 0.01 0.01 0.01 -0.03 -0.03 68 6 -0.00 0.00 -0.00 0.00 -0.00 -0.04 -0.01 0.00 0.06 69 1 -0.00 -0.00 0.00 -0.06 -0.01 0.21 0.10 0.01 -0.32 70 1 0.00 0.00 -0.00 0.03 0.02 -0.08 -0.05 -0.02 0.12 71 6 0.00 -0.00 0.00 0.06 -0.02 0.04 -0.08 0.03 -0.06 72 1 -0.00 -0.00 -0.00 -0.08 -0.04 -0.00 0.10 0.06 0.00 73 6 0.01 0.06 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 74 6 -0.09 -0.07 -0.11 0.01 0.01 0.01 0.00 0.00 0.01 75 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 76 6 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 77 1 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 78 1 0.00 0.00 -0.01 -0.00 0.00 -0.01 0.00 0.00 -0.00 79 1 -0.00 0.00 -0.00 -0.02 0.01 0.00 0.01 -0.00 -0.00 80 1 -0.01 0.00 -0.00 -0.03 0.01 0.00 0.01 -0.00 -0.00 81 1 0.17 -0.25 0.21 -0.02 0.02 -0.02 -0.01 0.01 -0.01 82 1 -0.03 0.13 -0.07 0.00 -0.01 0.01 0.00 -0.01 0.00 83 1 0.47 0.21 0.48 -0.04 -0.02 -0.04 -0.02 -0.01 -0.02 84 1 0.33 0.15 0.30 -0.03 -0.01 -0.03 -0.01 -0.01 -0.01 85 1 0.00 -0.00 0.00 0.00 -0.04 0.03 0.10 0.05 -0.01 86 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 87 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 88 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 89 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 90 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 91 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 92 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 93 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 94 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 95 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 96 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 97 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 98 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 169 170 171 A A A Frequencies -- 1324.6309 1325.5696 1325.8931 Red. masses -- 1.8283 1.4440 1.4293 Frc consts -- 1.8901 1.4950 1.4805 IR Inten -- 0.6020 1.5501 0.7504 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 1 -0.03 -0.07 0.04 0.03 0.01 -0.03 -0.03 -0.01 0.03 3 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 4 3 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 8 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 6 6 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 7 8 -0.00 -0.00 -0.00 0.02 0.04 0.02 0.02 0.04 0.02 8 8 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 -0.02 0.00 0.00 -0.02 0.00 -0.00 10 1 0.02 -0.00 0.01 -0.30 0.05 -0.12 -0.29 0.05 -0.12 11 1 -0.02 0.00 -0.01 0.26 -0.04 0.11 0.27 -0.04 0.12 12 6 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.01 13 1 0.01 -0.00 0.03 -0.07 0.01 -0.32 -0.09 0.01 -0.34 14 1 -0.01 0.00 -0.02 0.07 -0.00 0.22 0.06 -0.00 0.21 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 -0.01 -0.00 17 1 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 18 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 19 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 20 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 21 6 -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 6 -0.03 0.01 -0.00 -0.05 0.02 -0.00 0.05 -0.02 0.00 24 1 0.08 -0.05 0.00 0.19 -0.15 0.03 -0.18 0.14 -0.02 25 1 0.03 -0.02 0.04 -0.05 0.05 0.03 0.03 -0.04 -0.03 26 6 0.01 0.00 0.01 0.00 -0.02 0.02 -0.01 0.02 -0.03 27 6 0.04 0.01 -0.02 0.08 0.03 -0.03 -0.07 -0.02 0.03 28 1 -0.02 -0.01 0.01 -0.06 -0.04 0.02 0.05 0.03 -0.02 29 6 -0.00 -0.01 0.03 -0.01 -0.03 0.05 0.01 0.03 -0.05 30 1 0.03 0.00 -0.00 0.02 0.04 -0.05 -0.03 -0.04 0.05 31 1 -0.01 0.03 -0.05 -0.01 0.04 -0.06 0.01 -0.03 0.05 32 6 -0.00 0.00 0.01 0.03 -0.00 -0.00 -0.02 0.00 0.00 33 1 0.12 -0.01 -0.09 0.14 -0.02 -0.09 -0.14 0.02 0.09 34 1 -0.10 0.00 0.07 -0.22 0.02 0.12 0.21 -0.02 -0.12 35 6 -0.02 -0.01 -0.04 -0.06 0.02 -0.06 0.05 -0.01 0.06 36 1 0.03 0.01 0.05 0.04 0.01 0.06 -0.04 -0.01 -0.06 37 6 0.02 0.02 0.01 0.03 0.02 0.01 -0.03 -0.02 -0.01 38 1 -0.03 -0.04 -0.02 -0.12 -0.14 -0.05 0.10 0.12 0.04 39 1 -0.02 -0.01 0.02 0.06 0.10 0.04 -0.05 -0.08 -0.04 40 6 0.01 -0.01 -0.02 0.01 0.01 -0.02 -0.01 -0.00 0.02 41 1 0.02 0.00 0.02 0.04 -0.00 0.01 -0.03 -0.01 -0.02 42 1 -0.03 0.05 0.05 -0.05 0.02 0.03 0.06 -0.01 -0.03 43 6 -0.00 0.00 -0.00 -0.02 -0.00 -0.01 0.02 0.00 0.01 44 1 -0.08 -0.02 -0.13 -0.11 -0.05 -0.18 0.11 0.05 0.18 45 1 0.08 0.02 0.12 0.13 0.05 0.19 -0.12 -0.05 -0.18 46 6 -0.03 -0.01 0.02 -0.02 -0.03 0.03 0.02 0.02 -0.03 47 1 -0.01 0.01 -0.01 -0.01 0.02 -0.02 0.00 -0.02 0.02 48 6 -0.00 0.05 -0.02 0.00 -0.01 0.01 -0.00 0.01 -0.00 49 1 0.01 -0.11 0.11 0.00 -0.00 -0.00 -0.00 -0.01 0.02 50 1 0.08 -0.05 0.01 -0.03 0.04 -0.03 0.03 -0.03 0.02 51 6 -0.04 -0.06 0.01 0.00 0.00 -0.01 -0.00 -0.01 0.00 52 1 0.01 0.01 -0.02 0.00 0.02 0.01 -0.00 -0.01 -0.00 53 6 0.00 -0.03 -0.02 -0.00 0.01 0.01 0.00 -0.01 -0.01 54 6 0.03 0.01 -0.02 -0.00 -0.01 0.01 0.01 0.00 -0.01 55 1 0.12 0.22 -0.14 -0.03 -0.03 0.01 0.04 0.05 -0.03 56 1 -0.20 -0.27 0.17 0.04 0.06 -0.03 -0.05 -0.07 0.04 57 6 0.06 -0.00 -0.01 -0.00 0.00 0.01 0.01 -0.00 -0.01 58 1 -0.23 0.03 -0.06 0.03 -0.01 0.01 -0.06 0.01 -0.01 59 1 0.11 -0.06 0.06 -0.03 0.02 -0.02 0.04 -0.01 0.02 60 6 -0.09 0.07 0.08 0.01 -0.00 -0.02 -0.02 0.01 0.03 61 1 0.11 -0.08 -0.09 -0.01 -0.00 0.03 0.01 -0.00 -0.03 62 6 -0.01 -0.08 -0.05 0.00 0.02 0.01 -0.01 -0.02 -0.01 63 1 0.06 0.11 0.06 -0.02 -0.06 -0.04 0.01 0.04 0.03 64 1 0.00 0.08 0.06 0.01 0.01 0.01 -0.00 0.01 0.01 65 6 -0.02 -0.00 0.00 0.00 0.01 0.00 -0.01 -0.00 -0.00 66 1 -0.28 0.25 0.07 0.06 -0.05 -0.00 -0.06 0.06 0.01 67 1 0.27 -0.23 -0.09 -0.05 0.03 0.01 0.07 -0.05 -0.02 68 6 -0.04 -0.01 0.05 0.01 0.00 -0.02 -0.01 -0.00 0.02 69 1 -0.01 -0.05 0.08 -0.01 0.01 0.01 0.00 -0.02 0.02 70 1 0.11 0.04 -0.27 -0.02 -0.00 0.05 0.02 0.01 -0.07 71 6 0.09 0.08 -0.01 -0.02 -0.02 0.01 0.03 0.02 -0.00 72 1 -0.09 -0.03 -0.01 0.03 0.01 0.01 -0.04 -0.01 -0.01 73 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 74 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 75 6 -0.00 0.00 0.00 0.02 -0.02 -0.05 0.02 -0.02 -0.06 76 6 0.00 0.00 -0.00 -0.05 -0.01 0.01 -0.04 -0.01 0.01 77 1 0.00 0.00 -0.00 -0.03 -0.02 0.11 -0.03 -0.02 0.13 78 1 0.00 0.00 -0.02 -0.03 -0.07 0.34 -0.03 -0.07 0.36 79 1 -0.01 0.01 -0.00 0.09 -0.05 -0.00 0.07 -0.04 -0.00 80 1 -0.02 0.01 -0.00 0.28 -0.11 0.03 0.26 -0.11 0.03 81 1 -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 -0.01 0.01 0.00 0.01 0.00 0.00 0.01 84 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 1 0.05 0.08 -0.04 -0.04 -0.03 0.01 0.04 0.02 -0.00 86 6 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 87 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 88 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 89 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 90 1 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 91 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 93 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 94 1 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 95 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 96 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 97 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 98 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 172 173 174 A A A Frequencies -- 1327.1273 1328.0806 1331.7358 Red. masses -- 1.8706 1.8852 1.3277 Frc consts -- 1.9411 1.9591 1.3873 IR Inten -- 0.5113 0.1123 0.3658 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 2 1 0.02 -0.01 0.02 -0.01 -0.03 -0.02 -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 3 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 5 8 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 6 6 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 7 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.03 -0.00 -0.02 8 8 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 0.03 -0.02 0.01 10 1 -0.01 0.00 -0.00 0.01 -0.00 0.00 -0.25 0.03 -0.13 11 1 0.01 -0.00 0.01 -0.01 0.00 -0.01 -0.24 0.09 -0.14 12 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.04 13 1 -0.00 0.00 -0.01 0.01 -0.00 0.02 0.11 -0.00 0.19 14 1 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.13 -0.08 0.31 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 1 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 19 1 -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 6 -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 6 -0.01 0.01 -0.00 0.01 0.02 0.00 0.00 -0.00 -0.00 24 1 0.06 -0.05 0.02 0.19 -0.18 0.09 -0.01 0.01 -0.00 25 1 -0.03 0.02 -0.01 -0.21 0.17 -0.10 0.00 -0.00 0.00 26 6 -0.01 -0.01 0.00 -0.06 -0.08 0.01 0.00 0.00 -0.00 27 6 0.02 0.01 -0.00 0.04 0.03 -0.01 -0.00 0.00 0.00 28 1 -0.01 -0.01 0.00 -0.08 -0.07 0.00 0.01 -0.00 -0.01 29 6 -0.00 -0.01 0.01 -0.00 -0.05 -0.01 0.00 0.00 -0.00 30 1 -0.00 0.03 -0.03 -0.06 0.21 -0.23 -0.00 -0.01 0.01 31 1 0.00 -0.01 0.01 0.05 -0.12 0.20 0.00 0.00 -0.00 32 6 0.01 -0.00 -0.01 0.08 -0.01 -0.05 -0.00 0.00 0.00 33 1 -0.00 -0.01 -0.00 -0.23 -0.01 0.15 -0.01 -0.00 0.01 34 1 -0.03 0.00 0.02 0.03 -0.01 -0.02 0.01 0.00 -0.00 35 6 -0.01 0.01 -0.00 -0.05 0.12 0.07 0.00 -0.00 0.00 36 1 0.01 -0.01 -0.00 0.05 -0.11 -0.09 -0.00 0.00 -0.00 37 6 0.00 -0.00 0.00 -0.05 -0.07 -0.01 -0.00 0.00 -0.00 38 1 -0.04 -0.04 -0.01 -0.13 -0.16 -0.04 0.00 0.00 0.00 39 1 0.04 0.05 0.01 0.26 0.33 0.06 -0.00 -0.00 -0.00 40 6 -0.00 0.01 -0.00 -0.03 0.06 0.04 -0.00 -0.00 0.00 41 1 0.00 0.02 0.02 -0.03 0.11 0.10 0.00 -0.01 -0.01 42 1 -0.01 -0.02 -0.01 0.05 -0.25 -0.22 0.00 0.01 0.00 43 6 -0.01 -0.00 -0.00 -0.05 -0.01 0.01 0.00 0.00 -0.00 44 1 -0.00 -0.02 -0.01 0.14 -0.08 0.16 0.00 0.00 0.01 45 1 0.01 0.02 0.01 -0.06 0.07 -0.15 -0.01 -0.00 -0.01 46 6 0.01 -0.01 0.00 0.11 0.01 -0.06 0.00 -0.00 0.00 47 1 -0.02 0.01 0.00 -0.08 -0.03 0.09 -0.00 0.00 -0.00 48 6 0.01 -0.04 0.04 -0.00 0.01 -0.01 0.00 0.00 0.00 49 1 -0.16 0.28 -0.29 0.02 -0.05 0.05 -0.01 0.00 -0.00 50 1 0.08 -0.16 0.19 0.00 0.01 -0.02 0.00 0.00 -0.00 51 6 0.07 0.11 0.01 -0.01 -0.02 0.00 0.00 -0.00 -0.00 52 1 -0.07 -0.15 -0.03 0.01 0.01 0.00 0.00 0.00 0.01 53 6 -0.06 -0.04 -0.04 0.01 0.00 0.00 -0.00 -0.00 -0.00 54 6 0.03 0.07 -0.04 -0.00 -0.01 0.00 0.00 0.00 -0.00 55 1 -0.12 -0.19 0.10 0.04 0.06 -0.03 0.00 0.00 -0.00 56 1 -0.02 -0.02 -0.03 -0.03 -0.04 0.03 -0.00 -0.01 0.00 57 6 -0.08 -0.02 -0.05 0.02 0.00 0.00 0.00 0.00 0.00 58 1 -0.10 0.02 -0.02 -0.02 0.00 -0.01 -0.01 -0.00 -0.00 59 1 0.30 -0.01 0.11 -0.01 -0.01 -0.00 0.01 0.00 0.00 60 6 0.05 -0.07 0.11 -0.02 0.02 0.00 -0.00 -0.00 0.00 61 1 -0.02 0.06 -0.07 0.01 -0.01 -0.01 -0.00 0.00 -0.00 62 6 -0.02 -0.01 -0.03 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 63 1 0.06 0.33 0.29 0.00 -0.02 -0.02 -0.00 0.00 0.00 64 1 -0.04 -0.26 -0.20 0.00 0.04 0.03 0.00 0.00 0.00 65 6 -0.01 -0.06 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 66 1 0.02 -0.04 -0.13 -0.05 0.04 0.02 0.00 -0.00 -0.00 67 1 -0.04 0.12 0.11 0.05 -0.05 -0.03 0.01 -0.00 -0.00 68 6 0.01 -0.01 0.05 -0.01 -0.00 0.00 -0.00 0.00 0.00 69 1 -0.04 0.04 0.07 0.01 -0.02 0.00 -0.00 -0.00 0.01 70 1 0.07 -0.06 -0.21 0.01 0.01 -0.02 0.00 0.00 -0.01 71 6 0.01 0.06 -0.04 0.02 0.01 0.00 0.00 0.00 0.00 72 1 -0.06 -0.05 0.02 -0.02 -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 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.03 0.10 76 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.10 0.05 -0.00 77 1 -0.00 -0.00 0.01 0.00 0.00 -0.01 0.05 0.04 -0.27 78 1 -0.00 -0.00 0.02 0.00 0.00 -0.02 0.13 0.04 -0.40 79 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.28 -0.13 -0.00 80 1 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.50 -0.17 -0.06 81 1 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 0.01 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 84 1 0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 85 1 0.03 0.05 -0.03 -0.00 0.02 -0.01 -0.00 -0.00 0.00 86 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 87 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 89 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 90 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 91 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 93 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 94 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 95 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 96 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 97 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 98 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 175 176 177 A A A Frequencies -- 1341.2789 1347.4870 1348.6380 Red. masses -- 1.2512 1.6144 1.6139 Frc consts -- 1.3263 1.7271 1.7295 IR Inten -- 0.6645 0.0468 1.2188 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 2 1 0.00 0.01 0.02 -0.01 -0.01 0.01 -0.01 0.02 0.01 3 8 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 4 3 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 7 8 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 8 8 -0.03 0.01 -0.03 -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 1 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 1 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 15 6 -0.04 -0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 16 1 0.19 0.37 0.14 0.01 0.01 0.00 0.00 0.00 0.00 17 1 0.02 0.10 0.08 0.00 0.01 0.00 0.00 0.00 0.00 18 6 0.02 0.04 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 19 1 0.04 -0.29 0.04 0.00 -0.01 0.00 0.00 0.00 -0.00 20 1 0.07 -0.31 0.02 0.00 -0.01 0.00 0.00 -0.00 0.00 21 6 -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 6 0.00 -0.00 0.00 -0.06 0.05 -0.04 0.06 -0.05 0.03 24 1 -0.00 0.00 -0.00 0.23 -0.22 0.07 -0.23 0.21 -0.07 25 1 -0.00 0.00 -0.00 0.21 -0.16 0.06 -0.21 0.17 -0.06 26 6 -0.00 0.00 0.00 0.02 -0.02 0.01 -0.02 0.02 0.01 27 6 -0.00 -0.00 -0.00 0.00 -0.00 0.05 -0.01 0.00 -0.05 28 1 -0.00 0.00 0.00 0.15 -0.11 -0.11 -0.12 0.11 0.10 29 6 0.00 0.00 0.00 -0.02 0.00 -0.02 0.02 -0.00 0.02 30 1 0.00 0.00 -0.00 -0.02 -0.03 0.02 0.02 0.03 -0.02 31 1 -0.00 -0.00 0.00 -0.00 0.03 -0.02 0.00 -0.04 0.03 32 6 -0.00 -0.00 0.00 0.01 0.02 -0.02 0.01 -0.02 0.01 33 1 0.00 -0.00 -0.00 -0.10 0.03 0.06 0.10 -0.04 -0.06 34 1 -0.00 0.00 -0.00 -0.02 -0.02 0.04 -0.03 0.01 0.00 35 6 -0.00 0.00 -0.00 0.05 -0.03 0.04 -0.05 0.04 -0.04 36 1 0.00 -0.00 0.00 -0.23 0.11 -0.13 0.22 -0.13 0.11 37 6 0.00 -0.00 0.00 -0.01 0.02 -0.02 0.02 -0.02 0.02 38 1 0.00 0.00 -0.00 -0.01 -0.04 0.05 0.01 0.03 -0.06 39 1 -0.00 -0.00 0.00 0.03 0.00 -0.06 -0.04 -0.01 0.06 40 6 0.00 0.00 0.00 -0.02 -0.01 -0.03 0.02 0.01 0.02 41 1 0.00 -0.00 -0.00 0.01 0.02 0.05 0.01 -0.02 -0.02 42 1 0.00 -0.00 -0.00 -0.08 0.10 0.09 0.08 -0.10 -0.09 43 6 0.00 -0.00 0.00 -0.01 0.02 -0.02 0.01 -0.02 0.01 44 1 -0.00 -0.00 -0.00 0.03 0.02 0.04 -0.04 -0.01 -0.04 45 1 0.00 -0.00 0.00 -0.02 0.01 -0.02 0.04 -0.01 0.05 46 6 -0.00 0.00 -0.00 0.05 -0.05 0.04 -0.07 0.05 -0.03 47 1 0.00 -0.00 0.00 -0.18 0.23 -0.10 0.23 -0.22 0.07 48 6 0.00 -0.00 0.00 -0.05 0.05 -0.04 -0.05 0.05 -0.05 49 1 -0.00 0.00 -0.00 0.13 -0.20 0.24 0.13 -0.21 0.24 50 1 -0.00 0.00 -0.00 0.10 -0.16 0.15 0.10 -0.17 0.16 51 6 -0.00 0.00 0.00 0.05 -0.02 -0.03 0.05 -0.01 -0.03 52 1 0.00 -0.00 -0.00 -0.08 -0.08 0.23 -0.08 -0.09 0.20 53 6 -0.00 0.00 -0.00 0.01 -0.01 0.01 0.00 -0.01 0.02 54 6 0.00 -0.00 0.00 -0.02 -0.00 -0.00 -0.02 -0.00 -0.01 55 1 0.00 0.00 -0.00 0.02 -0.01 0.02 0.00 -0.02 0.01 56 1 -0.00 -0.00 0.00 0.05 0.07 -0.07 0.06 0.08 -0.08 57 6 0.00 -0.00 -0.00 -0.01 0.02 0.01 -0.01 0.02 0.00 58 1 -0.00 0.00 0.00 -0.04 -0.02 -0.03 -0.05 -0.01 -0.03 59 1 -0.00 -0.00 -0.00 0.03 0.03 0.01 0.03 0.03 0.01 60 6 -0.00 0.00 0.00 0.05 -0.04 0.01 0.05 -0.04 0.02 61 1 0.00 -0.01 0.00 -0.16 0.20 -0.04 -0.15 0.20 -0.09 62 6 0.00 -0.00 0.00 -0.03 0.02 -0.01 -0.02 0.02 -0.01 63 1 0.00 0.00 0.00 -0.06 -0.04 0.01 -0.06 -0.03 0.02 64 1 -0.00 -0.00 -0.00 0.05 0.01 0.02 0.06 0.02 0.02 65 6 0.00 -0.00 0.00 -0.02 0.01 -0.01 -0.02 0.01 -0.01 66 1 -0.00 0.00 0.00 0.03 -0.04 -0.02 0.03 -0.04 -0.02 67 1 0.00 -0.00 0.00 -0.03 0.03 0.00 -0.04 0.04 0.00 68 6 0.00 -0.00 -0.00 -0.03 0.02 0.03 -0.02 0.02 0.02 69 1 -0.00 0.00 0.01 0.05 -0.02 -0.08 0.03 -0.01 -0.04 70 1 -0.00 -0.00 0.00 0.06 0.04 -0.19 0.06 0.04 -0.17 71 6 -0.00 0.00 -0.00 0.05 -0.05 0.04 0.05 -0.05 0.04 72 1 0.00 -0.01 0.01 -0.14 0.16 -0.22 -0.14 0.17 -0.22 73 6 0.04 -0.08 0.08 0.00 -0.00 0.00 0.00 -0.00 0.00 74 6 0.01 0.00 -0.03 0.00 -0.00 -0.00 0.00 -0.00 0.00 75 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 76 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 77 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 78 1 -0.00 -0.00 0.01 -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 -0.01 0.00 -0.00 0.00 -0.00 -0.00 81 1 -0.02 0.19 -0.10 0.00 0.01 -0.00 0.00 0.00 -0.00 82 1 -0.21 0.55 -0.37 -0.01 0.02 -0.01 0.00 0.00 0.00 83 1 0.14 0.04 0.15 0.01 0.00 0.00 0.00 0.00 -0.00 84 1 -0.08 -0.01 -0.08 -0.00 0.00 -0.00 -0.00 0.00 -0.00 85 1 -0.00 -0.01 0.00 0.02 0.02 -0.01 0.03 0.01 -0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 87 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 89 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 90 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 91 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 92 1 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 93 1 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 94 1 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 95 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 96 1 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 97 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 98 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 178 179 180 A A A Frequencies -- 1351.3884 1352.2274 1352.4577 Red. masses -- 1.6660 1.7127 1.9878 Frc consts -- 1.7927 1.8452 2.1422 IR Inten -- 1.1850 3.3111 9.3897 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.00 0.00 0.00 0.01 0.00 0.03 0.01 2 1 -0.05 -0.11 -0.00 -0.00 -0.07 -0.02 -0.08 -0.05 0.09 3 8 -0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 4 3 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 5 8 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.01 -0.01 6 6 -0.00 -0.00 0.02 -0.00 -0.01 0.02 -0.00 0.01 -0.00 7 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 8 8 -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 0.01 -0.00 0.00 0.01 -0.00 0.00 -0.01 0.00 -0.00 11 1 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 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 14 1 -0.00 0.00 -0.00 -0.00 0.00 -0.01 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 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 18 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 19 1 -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 6 -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 -0.01 -0.00 23 6 0.00 -0.03 -0.00 0.01 0.03 -0.01 -0.01 0.02 0.05 24 1 0.01 0.02 -0.06 -0.02 -0.02 0.05 -0.03 0.03 0.04 25 1 -0.05 0.06 0.03 0.05 -0.06 -0.04 -0.03 0.00 0.01 26 6 0.01 0.04 -0.00 -0.03 -0.03 0.00 0.05 -0.06 -0.05 27 6 0.03 0.07 0.01 -0.06 -0.06 0.00 0.07 -0.07 -0.09 28 1 -0.15 -0.22 -0.05 0.25 0.20 -0.03 -0.29 0.24 0.35 29 6 -0.02 -0.02 -0.01 0.03 0.01 0.01 -0.03 0.03 0.01 30 1 -0.05 -0.02 0.01 0.04 0.03 -0.02 0.07 -0.03 0.01 31 1 0.02 0.03 -0.00 0.01 -0.02 0.00 -0.10 -0.07 0.00 32 6 -0.06 -0.03 0.03 0.08 0.02 -0.04 -0.05 0.04 0.04 33 1 0.17 -0.00 -0.10 -0.22 -0.02 0.13 0.09 -0.00 -0.08 34 1 0.19 -0.02 -0.12 -0.23 0.02 0.15 0.13 0.05 -0.08 35 6 0.01 0.05 0.01 -0.03 -0.03 -0.01 0.05 -0.07 -0.05 36 1 0.11 -0.19 -0.16 -0.06 0.12 0.16 -0.11 0.29 0.18 37 6 -0.00 -0.01 0.00 0.01 0.01 -0.01 -0.03 0.02 0.04 38 1 -0.01 -0.01 -0.01 0.00 0.00 -0.02 -0.01 0.00 0.10 39 1 -0.01 -0.00 0.01 -0.00 0.00 0.00 0.04 -0.01 -0.02 40 6 0.00 -0.07 -0.04 0.01 0.07 0.04 -0.05 0.05 0.05 41 1 -0.08 0.16 0.12 0.09 -0.15 -0.11 0.01 -0.12 -0.10 42 1 -0.03 0.21 0.16 0.04 -0.20 -0.15 0.04 -0.15 -0.15 43 6 -0.01 -0.03 0.00 0.02 0.03 -0.00 -0.03 0.03 0.03 44 1 -0.00 -0.03 0.00 -0.01 0.05 -0.00 0.03 -0.05 -0.01 45 1 0.01 -0.00 -0.02 -0.02 -0.03 0.01 0.00 0.10 -0.03 46 6 0.03 0.04 -0.01 -0.06 -0.03 0.02 0.08 -0.04 -0.05 47 1 -0.16 -0.03 0.17 0.27 -0.01 -0.21 -0.28 0.05 0.08 48 6 0.01 0.00 0.03 0.01 -0.00 0.04 0.02 0.00 -0.01 49 1 -0.07 0.00 -0.01 -0.08 0.02 -0.03 0.01 -0.02 0.00 50 1 -0.01 0.05 -0.09 -0.01 0.05 -0.09 -0.00 0.03 -0.03 51 6 -0.01 -0.05 -0.06 -0.01 -0.04 -0.06 -0.03 -0.03 0.02 52 1 0.04 0.21 0.19 0.03 0.18 0.18 0.12 0.14 -0.10 53 6 -0.01 -0.01 -0.04 -0.00 -0.01 -0.05 -0.02 -0.01 0.03 54 6 0.05 0.06 0.00 0.04 0.05 0.01 0.03 0.04 -0.03 55 1 -0.12 -0.17 0.11 -0.08 -0.12 0.09 -0.11 -0.15 0.05 56 1 -0.10 -0.16 0.07 -0.10 -0.16 0.07 -0.06 -0.08 0.04 57 6 -0.00 0.02 0.02 0.00 0.02 0.02 -0.00 0.02 -0.01 58 1 -0.00 -0.03 -0.02 -0.00 -0.03 -0.02 -0.01 0.04 0.00 59 1 0.02 0.05 -0.00 0.02 0.05 -0.01 0.03 -0.00 0.02 60 6 -0.01 -0.02 -0.06 -0.01 -0.01 -0.06 -0.01 -0.02 0.03 61 1 -0.08 -0.06 0.28 -0.07 -0.06 0.28 -0.01 0.01 -0.07 62 6 0.01 0.01 0.01 0.00 -0.00 0.01 0.01 0.01 -0.02 63 1 0.01 0.01 -0.01 0.02 0.02 -0.00 -0.01 -0.00 0.02 64 1 -0.01 0.01 0.01 -0.03 0.00 0.00 0.06 0.03 0.01 65 6 0.02 0.01 0.03 0.01 0.01 0.03 0.01 0.01 -0.01 66 1 0.02 0.01 0.03 0.00 0.02 0.03 0.03 -0.02 0.03 67 1 -0.03 0.00 0.01 0.01 -0.02 0.01 -0.07 0.01 -0.03 68 6 -0.02 0.02 0.08 -0.02 0.01 0.08 0.01 0.02 -0.00 69 1 0.06 0.03 -0.24 0.06 0.02 -0.22 0.01 0.03 -0.04 70 1 0.07 -0.02 -0.25 0.06 -0.02 -0.22 0.01 0.00 -0.06 71 6 -0.03 -0.04 -0.03 -0.02 -0.02 -0.04 -0.03 -0.06 0.04 72 1 0.19 0.15 -0.08 0.17 0.08 -0.03 0.11 0.24 -0.14 73 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 74 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 75 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 76 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 77 1 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 -0.01 0.00 -0.00 -0.01 0.00 0.00 0.01 -0.00 -0.00 81 1 -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 0.03 0.08 -0.04 -0.01 0.02 -0.01 0.16 0.12 -0.06 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 87 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 88 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.01 89 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 90 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 91 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 92 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 93 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 94 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 95 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 96 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 97 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.01 0.01 98 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 181 182 183 A A A Frequencies -- 1354.9551 1356.7960 1356.8950 Red. masses -- 2.0186 1.3195 1.3215 Frc consts -- 2.1835 1.4311 1.4336 IR Inten -- 6.7453 0.0012 0.0460 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 1 -0.02 0.01 -0.00 0.00 0.00 0.00 0.01 0.01 -0.00 3 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 4 3 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 5 8 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 7 8 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 8 8 -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 1 -0.01 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 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 14 1 -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 1 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 18 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 19 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 20 1 0.00 -0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 21 6 -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 6 -0.00 -0.00 0.03 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 24 1 -0.03 0.03 0.01 0.00 -0.00 -0.00 0.02 -0.01 -0.00 25 1 -0.04 0.02 0.01 0.00 -0.00 0.00 -0.01 0.01 0.00 26 6 0.03 -0.02 -0.02 0.00 0.00 -0.00 -0.00 0.00 0.00 27 6 0.04 -0.02 -0.05 -0.00 -0.00 0.00 0.02 0.03 0.01 28 1 -0.19 0.09 0.19 0.01 0.01 0.00 -0.21 -0.30 -0.05 29 6 -0.02 0.02 0.00 -0.00 -0.00 0.00 0.01 0.06 -0.07 30 1 0.03 -0.03 0.02 0.00 0.01 -0.01 -0.03 -0.21 0.24 31 1 -0.05 -0.04 0.01 0.00 0.01 -0.01 -0.02 -0.18 0.21 32 6 -0.03 0.01 0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.00 33 1 0.08 -0.00 -0.06 0.00 0.00 0.00 0.01 -0.00 -0.01 34 1 0.07 0.02 -0.05 0.00 0.00 -0.00 -0.03 0.00 0.01 35 6 0.03 -0.03 -0.03 0.00 0.00 0.00 -0.02 -0.00 -0.03 36 1 -0.03 0.12 0.09 -0.01 -0.00 -0.01 0.20 0.03 0.30 37 6 -0.02 0.01 0.02 0.00 0.00 0.00 -0.05 -0.07 -0.01 38 1 0.00 0.01 0.05 -0.01 -0.01 -0.00 0.18 0.22 0.02 39 1 0.02 0.00 -0.01 -0.01 -0.01 -0.00 0.20 0.25 0.03 40 6 -0.02 0.02 0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 41 1 -0.01 -0.04 -0.03 -0.00 0.00 0.00 0.01 -0.01 -0.01 42 1 0.02 -0.05 -0.06 -0.00 0.00 0.00 -0.01 0.02 0.02 43 6 -0.02 0.01 0.01 -0.00 -0.00 -0.00 0.05 0.01 0.07 44 1 0.01 -0.03 -0.02 0.01 0.00 0.01 -0.18 -0.03 -0.28 45 1 0.01 0.05 -0.01 0.01 0.00 0.01 -0.15 -0.04 -0.24 46 6 0.04 -0.01 -0.03 0.00 0.00 -0.00 -0.01 -0.02 0.03 47 1 -0.15 0.02 0.06 -0.00 -0.01 0.01 0.05 0.25 -0.29 48 6 -0.04 -0.00 0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 49 1 -0.02 -0.02 0.05 -0.00 0.02 -0.02 -0.00 0.00 -0.00 50 1 -0.01 -0.05 0.05 0.00 -0.01 0.01 0.00 -0.00 0.00 51 6 0.06 0.06 -0.09 0.01 0.03 0.02 -0.00 -0.00 0.00 52 1 -0.27 -0.25 0.37 -0.08 -0.28 -0.22 0.00 -0.01 -0.02 53 6 0.04 0.03 -0.07 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 54 6 -0.04 -0.05 0.06 -0.00 0.00 0.00 0.00 0.00 -0.00 55 1 0.13 0.16 -0.04 -0.01 -0.02 0.01 -0.00 -0.00 0.00 56 1 0.11 0.12 -0.07 0.01 0.01 -0.01 -0.00 -0.00 0.00 57 6 -0.00 -0.03 0.04 0.08 0.01 0.03 0.00 0.00 0.00 58 1 -0.01 -0.11 -0.02 -0.26 -0.03 -0.09 -0.01 0.00 -0.00 59 1 -0.04 0.04 -0.05 -0.30 -0.04 -0.10 -0.01 -0.00 -0.00 60 6 0.02 0.04 -0.10 0.03 -0.02 -0.01 0.00 -0.00 0.00 61 1 -0.03 -0.04 0.31 -0.26 0.24 0.11 -0.01 0.01 -0.00 62 6 -0.03 -0.02 0.05 -0.02 -0.07 -0.05 -0.00 -0.00 -0.00 63 1 0.01 0.00 -0.05 0.08 0.25 0.19 0.00 0.01 0.01 64 1 -0.12 -0.02 0.01 0.07 0.22 0.17 0.00 0.01 0.01 65 6 -0.01 -0.03 0.04 -0.06 0.06 0.02 -0.00 0.00 0.00 66 1 -0.03 0.04 -0.05 0.23 -0.22 -0.09 0.01 -0.01 -0.00 67 1 0.08 0.02 0.09 0.20 -0.18 -0.07 0.01 -0.01 -0.01 68 6 -0.02 -0.04 0.04 0.00 0.00 0.00 0.00 0.00 -0.00 69 1 0.02 -0.05 -0.05 0.00 0.01 -0.02 -0.00 0.00 0.00 70 1 0.03 -0.01 -0.05 -0.01 -0.01 0.02 -0.00 0.00 0.00 71 6 0.04 0.09 -0.08 -0.04 -0.01 -0.01 -0.00 -0.00 0.00 72 1 -0.15 -0.37 0.21 0.35 0.05 0.12 0.02 0.01 -0.00 73 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 74 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 75 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 76 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 77 1 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 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 82 1 0.00 -0.01 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 0.04 -0.02 0.05 0.00 0.00 -0.00 -0.01 -0.01 0.00 86 6 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 87 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 88 1 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 89 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 91 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 92 1 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 93 1 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 94 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 95 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 96 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 97 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 98 1 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 184 185 186 A A A Frequencies -- 1366.5030 1375.7443 1376.8839 Red. masses -- 1.2992 1.3086 1.2954 Frc consts -- 1.4294 1.4593 1.4469 IR Inten -- 30.3184 17.2422 0.6176 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.01 -0.03 -0.05 -0.03 0.00 0.01 0.01 2 1 -0.41 -0.28 0.41 -0.00 0.61 0.32 0.01 -0.09 -0.06 3 8 -0.01 0.01 -0.01 0.01 0.01 0.01 -0.00 -0.00 -0.00 4 3 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 5 8 -0.02 -0.05 -0.02 -0.03 -0.04 -0.01 0.01 0.01 0.00 6 6 0.02 0.02 0.03 0.01 0.03 -0.02 -0.00 -0.01 0.00 7 8 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.03 -0.00 -0.03 8 8 0.00 0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 9 6 0.00 -0.00 0.00 0.01 -0.00 0.01 0.06 -0.01 0.06 10 1 -0.02 0.00 -0.01 -0.08 0.01 -0.04 -0.46 0.07 -0.22 11 1 -0.01 0.00 -0.00 -0.05 0.01 -0.01 -0.29 0.06 -0.08 12 6 -0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.06 0.01 -0.06 13 1 0.01 0.00 0.01 0.03 -0.00 0.08 0.19 -0.01 0.46 14 1 0.00 -0.00 0.01 0.01 -0.00 0.05 0.06 -0.02 0.31 15 6 0.00 -0.00 0.00 -0.00 -0.02 -0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.02 0.04 0.05 -0.00 -0.00 -0.01 17 1 -0.00 0.00 -0.00 0.06 0.12 0.08 -0.01 -0.02 -0.01 18 6 -0.00 -0.00 -0.00 -0.00 0.02 0.00 -0.00 -0.00 -0.00 19 1 0.00 0.01 -0.00 0.03 -0.10 0.02 -0.01 0.03 -0.00 20 1 -0.00 0.00 0.00 0.02 -0.09 0.02 -0.01 0.03 -0.00 21 6 -0.01 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 22 6 -0.00 -0.01 -0.00 0.00 0.01 0.01 -0.00 -0.00 -0.00 23 6 0.00 0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 24 1 0.00 -0.01 0.01 -0.02 0.00 0.00 -0.00 0.00 -0.00 25 1 0.01 -0.01 -0.01 -0.02 0.04 0.02 0.00 -0.00 -0.00 26 6 -0.02 -0.00 0.02 0.01 0.01 0.03 -0.00 0.00 -0.01 27 6 -0.01 -0.00 0.01 0.04 -0.02 -0.00 -0.01 0.00 0.00 28 1 0.06 -0.02 -0.05 -0.09 0.04 0.12 0.01 -0.01 -0.02 29 6 0.01 0.00 -0.00 -0.01 0.02 -0.03 0.00 -0.00 0.01 30 1 -0.00 0.00 0.00 -0.01 -0.03 0.02 0.00 0.01 -0.00 31 1 0.01 -0.01 0.02 -0.01 -0.09 0.11 0.00 0.02 -0.02 32 6 0.01 -0.00 -0.01 0.00 -0.00 -0.02 -0.00 0.00 0.00 33 1 -0.01 -0.00 0.01 -0.03 0.02 0.03 0.00 -0.00 -0.00 34 1 -0.03 -0.00 0.02 -0.01 -0.03 0.02 -0.00 0.01 -0.00 35 6 -0.01 0.01 0.01 0.01 0.01 0.03 -0.00 -0.00 -0.01 36 1 0.02 -0.04 -0.02 -0.03 -0.02 -0.05 0.00 0.01 0.01 37 6 0.01 0.00 -0.01 -0.01 -0.02 -0.02 0.00 0.00 0.00 38 1 -0.01 -0.02 -0.02 0.07 0.07 0.01 -0.01 -0.01 -0.00 39 1 -0.01 -0.00 -0.00 0.02 0.05 0.00 -0.01 -0.01 -0.00 40 6 0.01 -0.00 -0.01 0.00 -0.01 -0.02 -0.00 0.00 0.00 41 1 0.01 0.01 0.01 0.02 0.01 0.03 -0.00 -0.00 -0.00 42 1 -0.01 0.01 0.02 -0.01 0.02 0.01 0.01 0.00 -0.00 43 6 0.01 0.00 -0.00 -0.03 -0.00 -0.04 0.01 0.00 0.01 44 1 -0.01 0.01 -0.02 0.05 0.01 0.07 -0.01 -0.00 -0.01 45 1 -0.00 -0.01 0.00 0.13 0.03 0.20 -0.03 -0.01 -0.04 46 6 -0.02 -0.00 0.01 -0.02 0.01 0.04 0.00 -0.00 -0.01 47 1 0.05 0.01 -0.04 0.12 0.01 -0.04 -0.03 -0.00 0.01 48 6 0.00 -0.02 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 49 1 0.03 -0.01 0.01 0.01 -0.01 0.01 -0.00 -0.00 -0.00 50 1 -0.05 0.03 0.02 0.02 -0.01 -0.02 -0.00 -0.00 0.00 51 6 0.01 0.05 -0.01 0.00 -0.03 0.01 -0.00 0.00 -0.00 52 1 -0.10 -0.13 0.03 0.07 0.08 -0.03 -0.01 -0.01 0.00 53 6 -0.02 0.06 0.02 0.01 -0.02 0.01 -0.00 0.00 -0.00 54 6 0.00 -0.03 0.00 0.01 0.02 -0.00 -0.00 -0.00 -0.00 55 1 -0.03 -0.02 -0.01 -0.02 -0.06 0.05 0.00 0.00 -0.00 56 1 0.05 0.07 0.01 -0.04 -0.04 0.03 0.00 0.00 -0.00 57 6 0.01 -0.03 0.01 -0.03 0.00 -0.01 0.00 0.00 0.00 58 1 -0.04 -0.03 -0.01 0.13 0.01 0.04 -0.02 -0.00 -0.00 59 1 -0.02 -0.01 -0.01 0.07 0.01 0.03 -0.01 -0.00 -0.00 60 6 -0.02 0.04 -0.01 0.01 -0.00 -0.02 -0.00 -0.00 0.00 61 1 0.09 -0.09 0.02 -0.01 -0.01 0.10 -0.00 0.01 -0.01 62 6 0.01 -0.02 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 63 1 0.01 -0.00 -0.01 0.01 0.03 0.01 -0.00 -0.00 -0.00 64 1 0.03 0.11 0.07 -0.00 0.00 0.01 -0.00 -0.00 -0.00 65 6 0.02 -0.03 -0.01 -0.02 0.02 0.01 0.00 -0.00 -0.00 66 1 -0.01 0.01 -0.00 0.03 -0.03 0.00 -0.01 0.01 0.00 67 1 -0.14 0.13 0.06 0.10 -0.08 -0.03 -0.01 0.01 0.00 68 6 0.01 -0.01 -0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 69 1 -0.02 0.01 -0.00 0.00 -0.01 0.02 0.00 0.00 -0.01 70 1 0.01 -0.00 0.02 -0.01 -0.00 0.01 0.00 -0.00 -0.00 71 6 -0.02 -0.01 0.03 0.01 0.01 -0.01 -0.00 -0.00 0.00 72 1 0.02 0.07 -0.02 0.02 -0.05 0.04 -0.00 0.01 -0.01 73 6 0.00 0.00 0.00 -0.01 0.02 -0.01 0.00 -0.00 0.00 74 6 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 75 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.06 76 6 0.00 -0.00 0.00 0.01 -0.00 0.00 0.06 -0.02 0.02 77 1 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.06 0.02 0.07 78 1 -0.00 -0.00 0.01 -0.02 -0.01 0.05 -0.09 -0.04 0.31 79 1 -0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.08 0.02 0.05 80 1 -0.00 -0.00 -0.00 -0.05 0.02 0.01 -0.32 0.12 0.04 81 1 -0.01 -0.00 0.00 0.03 -0.02 0.02 -0.01 0.00 -0.00 82 1 -0.00 -0.00 -0.00 0.04 -0.10 0.08 -0.01 0.02 -0.01 83 1 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 84 1 0.00 0.00 0.00 0.04 -0.00 0.03 -0.01 0.00 -0.00 85 1 0.45 0.43 -0.19 0.38 -0.07 0.12 -0.08 -0.00 -0.01 86 6 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 87 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 88 1 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.00 89 1 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 90 1 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 91 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 92 1 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 93 1 0.01 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 94 1 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 95 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 96 1 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 97 1 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 98 1 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 187 188 189 A A A Frequencies -- 1378.6588 1384.3351 1384.5899 Red. masses -- 1.3133 1.5395 1.5411 Frc consts -- 1.4708 1.7382 1.7407 IR Inten -- 0.9014 0.3152 0.2231 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.01 -0.01 0.00 -0.00 0.00 -0.00 2 1 0.00 -0.15 -0.07 0.02 0.09 0.03 0.05 0.02 -0.04 3 8 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 4 3 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 5 8 0.01 0.01 0.00 -0.01 -0.01 -0.00 0.00 0.01 -0.00 6 6 0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.01 7 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 8 8 -0.02 0.01 -0.04 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 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 11 1 -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 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 15 6 -0.01 -0.08 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 16 1 0.11 0.15 0.15 -0.01 -0.01 -0.00 0.00 0.00 0.00 17 1 0.18 0.44 0.26 -0.00 -0.01 -0.01 0.00 0.01 0.00 18 6 0.00 0.07 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 19 1 0.08 -0.36 0.06 0.00 0.01 -0.00 -0.00 -0.01 0.00 20 1 0.07 -0.35 0.02 -0.00 0.01 0.00 0.00 -0.01 -0.00 21 6 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 6 0.00 0.00 0.00 0.01 -0.01 -0.00 0.01 -0.01 0.00 24 1 0.00 0.00 -0.00 0.05 -0.01 -0.02 -0.02 0.04 -0.04 25 1 0.01 -0.01 -0.01 -0.08 0.05 -0.04 -0.05 0.02 -0.04 26 6 -0.00 -0.00 -0.01 -0.01 -0.02 0.01 -0.00 -0.00 0.01 27 6 -0.01 0.01 0.00 -0.01 0.04 -0.00 -0.03 0.03 -0.01 28 1 0.03 -0.02 -0.05 0.11 0.03 -0.09 0.06 -0.03 -0.10 29 6 0.00 -0.01 0.01 -0.02 -0.07 0.08 -0.00 -0.04 0.04 30 1 0.00 0.02 -0.01 0.05 0.15 -0.20 0.00 0.09 -0.10 31 1 0.01 0.03 -0.04 0.05 0.31 -0.30 0.01 0.15 -0.18 32 6 -0.00 0.00 0.00 -0.02 0.01 0.01 -0.00 0.00 0.00 33 1 0.01 -0.00 -0.01 0.06 0.07 -0.01 0.04 0.02 -0.01 34 1 -0.00 0.01 -0.00 0.04 0.06 -0.07 -0.03 0.03 -0.00 35 6 -0.00 -0.00 -0.01 0.07 -0.01 -0.05 0.02 -0.01 -0.02 36 1 0.01 0.01 0.01 -0.14 0.31 0.08 -0.07 0.10 -0.00 37 6 0.00 0.01 0.01 -0.08 -0.10 -0.00 -0.01 -0.01 0.01 38 1 -0.02 -0.02 -0.01 0.30 0.39 0.04 0.02 0.04 -0.01 39 1 -0.01 -0.02 -0.00 0.21 0.22 0.02 0.03 0.00 -0.01 40 6 -0.00 0.00 0.00 0.01 -0.01 -0.01 -0.00 -0.00 0.00 41 1 -0.01 -0.00 -0.01 0.01 0.07 0.09 -0.02 0.03 0.01 42 1 0.00 -0.01 -0.01 0.04 0.01 -0.01 0.00 -0.03 -0.02 43 6 0.01 0.00 0.02 -0.01 -0.03 -0.01 0.03 -0.00 0.04 44 1 -0.02 -0.00 -0.03 -0.01 0.05 0.06 -0.07 -0.00 -0.09 45 1 -0.05 -0.01 -0.07 0.07 0.05 0.03 -0.09 -0.00 -0.17 46 6 0.01 -0.00 -0.01 -0.01 0.05 0.02 0.01 -0.00 -0.02 47 1 -0.04 0.00 0.01 0.18 0.01 -0.06 -0.06 0.04 -0.02 48 6 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 0.01 -0.02 49 1 -0.01 0.00 -0.00 -0.03 -0.00 -0.01 0.04 0.01 0.00 50 1 -0.01 0.00 0.00 -0.03 0.03 -0.00 0.07 -0.09 0.07 51 6 -0.00 0.01 -0.01 -0.01 0.01 -0.03 0.02 -0.01 0.04 52 1 -0.03 -0.02 0.02 -0.07 -0.04 0.08 0.11 0.09 -0.03 53 6 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.02 -0.01 -0.01 54 6 -0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.01 0.02 55 1 0.00 0.01 -0.01 -0.02 -0.00 -0.01 0.08 0.01 0.04 56 1 0.00 0.00 -0.01 -0.03 -0.05 0.00 0.03 0.07 0.04 57 6 0.01 -0.00 0.00 0.04 0.00 0.01 -0.11 -0.03 -0.03 58 1 -0.06 -0.00 -0.02 -0.18 -0.02 -0.06 0.43 0.06 0.16 59 1 -0.03 -0.00 -0.01 -0.09 -0.01 -0.04 0.25 0.05 0.06 60 6 -0.01 -0.00 0.01 -0.02 -0.01 0.01 0.04 0.06 -0.05 61 1 0.00 0.01 -0.04 -0.03 0.03 -0.08 0.04 -0.07 0.36 62 6 0.00 0.00 -0.00 0.01 0.01 0.00 -0.04 -0.09 -0.05 63 1 -0.00 -0.01 -0.00 -0.01 -0.03 0.00 0.07 0.21 0.13 64 1 -0.00 -0.01 -0.01 -0.03 -0.03 -0.03 0.11 0.33 0.27 65 6 0.01 -0.01 -0.00 0.03 -0.02 -0.00 -0.01 -0.00 -0.02 66 1 -0.01 0.01 0.00 -0.05 0.06 0.01 -0.01 -0.02 0.06 67 1 -0.04 0.03 0.01 -0.10 0.08 0.03 0.05 0.03 0.02 68 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 69 1 -0.00 0.00 -0.01 -0.00 0.01 -0.02 -0.05 0.02 0.11 70 1 -0.00 -0.00 0.00 -0.01 0.01 0.04 0.01 0.03 -0.00 71 6 -0.01 -0.00 0.00 -0.01 -0.00 0.00 0.01 0.01 0.04 72 1 -0.00 0.02 -0.01 -0.01 0.02 -0.02 0.05 0.11 -0.02 73 6 -0.02 0.09 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 74 6 -0.02 -0.04 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 75 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 76 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 77 1 -0.00 0.01 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 -0.00 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 1 0.09 -0.07 0.09 -0.00 0.00 -0.00 0.00 -0.00 0.00 82 1 0.13 -0.37 0.25 -0.00 0.01 -0.00 0.00 -0.01 0.00 83 1 0.02 -0.00 0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 84 1 0.14 0.01 0.13 -0.00 -0.00 -0.00 0.00 0.00 0.00 85 1 -0.11 0.00 -0.02 0.05 -0.01 0.02 -0.03 0.01 -0.01 86 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 87 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 88 1 0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 89 1 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 90 1 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 91 6 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 92 1 0.00 -0.04 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 93 1 0.03 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 94 1 0.03 -0.02 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 95 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 96 1 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 97 1 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 98 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 190 191 192 A A A Frequencies -- 1386.2297 1387.8378 1389.5516 Red. masses -- 1.4988 1.4500 1.2244 Frc consts -- 1.6969 1.6455 1.3930 IR Inten -- 3.6246 6.4541 5.6949 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.03 -0.04 -0.02 -0.00 -0.00 0.00 2 1 -0.14 -0.03 0.16 0.09 0.43 0.09 0.00 0.01 -0.00 3 8 -0.00 0.00 -0.00 0.01 0.00 0.01 -0.00 -0.00 0.00 4 3 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 5 8 -0.01 -0.02 -0.00 -0.02 -0.02 -0.00 0.00 0.00 0.00 6 6 0.01 0.01 -0.00 0.00 0.02 -0.01 -0.00 -0.00 -0.00 7 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 8 8 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 1 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 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 14 1 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 0.00 0.00 16 1 0.00 0.00 -0.00 -0.01 -0.02 -0.00 -0.00 -0.00 -0.01 17 1 -0.00 -0.00 -0.00 -0.00 -0.03 -0.01 -0.01 -0.02 -0.01 18 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 19 1 0.00 0.01 -0.00 0.00 0.02 -0.00 -0.00 0.02 -0.00 20 1 -0.00 0.01 0.00 -0.00 0.02 0.01 -0.00 0.02 -0.00 21 6 -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 0.01 0.01 -0.00 0.00 -0.00 23 6 0.02 -0.01 -0.00 0.02 -0.01 -0.00 -0.00 0.00 0.00 24 1 -0.04 0.06 -0.05 -0.07 0.10 -0.07 -0.00 -0.00 0.00 25 1 -0.05 0.03 -0.05 -0.04 0.01 -0.05 0.00 -0.00 0.00 26 6 -0.00 -0.00 0.02 0.02 0.01 0.03 0.00 0.00 -0.00 27 6 -0.03 0.02 -0.01 -0.03 0.02 -0.02 0.00 -0.00 -0.00 28 1 0.06 -0.04 -0.12 0.01 -0.08 -0.11 -0.00 0.00 0.00 29 6 0.00 -0.04 0.05 0.01 -0.02 0.03 0.00 0.00 -0.00 30 1 -0.01 0.12 -0.11 -0.04 0.10 -0.07 -0.00 -0.00 0.00 31 1 0.00 0.13 -0.18 -0.02 0.04 -0.11 -0.00 -0.00 0.00 32 6 0.00 0.00 -0.00 0.01 -0.00 -0.01 0.00 -0.00 -0.00 33 1 0.04 0.01 -0.02 0.01 0.00 -0.00 -0.00 -0.00 0.00 34 1 -0.04 0.01 0.02 -0.07 -0.02 0.05 -0.00 -0.00 0.00 35 6 0.01 -0.00 -0.01 -0.01 0.00 0.01 -0.00 0.00 0.00 36 1 -0.07 0.06 -0.04 -0.06 -0.05 -0.12 0.00 -0.00 -0.00 37 6 0.00 0.01 0.01 0.04 0.05 0.01 0.00 0.00 -0.00 38 1 -0.04 -0.02 -0.03 -0.16 -0.18 -0.05 -0.00 -0.00 0.00 39 1 0.01 -0.04 -0.02 -0.07 -0.14 -0.04 -0.00 -0.00 0.00 40 6 -0.00 0.00 0.00 -0.01 0.01 0.01 -0.00 -0.00 -0.00 41 1 -0.02 0.02 0.00 -0.04 -0.01 -0.05 -0.00 -0.00 -0.00 42 1 -0.01 -0.05 -0.03 -0.04 -0.09 -0.05 -0.00 0.00 0.00 43 6 0.04 0.00 0.06 0.05 0.02 0.08 -0.00 0.00 -0.00 44 1 -0.11 -0.01 -0.15 -0.14 -0.03 -0.22 0.00 -0.00 0.00 45 1 -0.13 -0.01 -0.23 -0.19 -0.04 -0.30 0.00 0.00 0.00 46 6 0.01 -0.02 -0.02 0.02 -0.04 -0.03 0.00 -0.00 0.00 47 1 -0.10 0.06 -0.04 -0.21 0.09 -0.03 -0.00 0.00 0.00 48 6 -0.00 0.01 -0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.00 49 1 0.09 -0.05 0.07 -0.06 -0.02 -0.00 -0.00 -0.00 0.00 50 1 0.03 -0.01 -0.03 -0.04 0.04 0.00 -0.00 -0.00 0.00 51 6 0.02 -0.03 0.03 -0.02 0.01 -0.04 -0.00 0.00 -0.00 52 1 0.10 -0.02 -0.17 -0.09 0.00 0.16 -0.00 -0.00 0.01 53 6 -0.02 0.03 0.01 0.02 -0.02 0.01 0.00 -0.00 0.00 54 6 0.00 0.00 -0.00 0.01 0.02 -0.01 0.00 0.00 -0.00 55 1 -0.07 -0.06 0.02 -0.02 -0.03 0.01 -0.00 -0.00 0.00 56 1 0.03 0.04 -0.04 -0.07 -0.10 0.04 -0.00 -0.01 -0.00 57 6 -0.03 0.01 -0.01 0.05 0.01 0.02 0.00 0.00 0.00 58 1 0.11 -0.03 -0.00 -0.21 -0.01 -0.06 -0.01 -0.00 -0.00 59 1 0.06 -0.03 0.06 -0.12 0.00 -0.05 -0.01 0.00 -0.00 60 6 -0.00 -0.02 0.01 -0.01 -0.02 0.01 -0.00 -0.00 -0.00 61 1 0.07 -0.06 -0.11 -0.08 0.06 -0.02 -0.00 0.00 0.00 62 6 0.01 0.07 0.06 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 63 1 -0.04 -0.15 -0.17 -0.01 0.02 0.07 -0.00 0.00 0.00 64 1 -0.04 -0.27 -0.19 -0.04 0.03 0.00 -0.00 0.00 0.00 65 6 -0.08 0.07 0.04 0.05 -0.04 -0.01 0.00 -0.00 -0.00 66 1 0.21 -0.19 -0.10 -0.13 0.13 0.05 -0.01 0.01 0.00 67 1 0.29 -0.29 -0.12 -0.16 0.15 0.07 -0.01 0.01 0.00 68 6 -0.01 -0.01 0.02 0.01 0.00 -0.02 0.00 0.00 -0.00 69 1 0.05 -0.05 -0.05 -0.01 0.01 0.03 -0.00 -0.00 0.00 70 1 0.02 -0.06 -0.12 -0.04 0.01 0.11 -0.00 0.00 0.01 71 6 0.03 -0.00 -0.06 -0.02 0.01 0.01 -0.00 0.00 0.00 72 1 0.02 -0.22 0.11 -0.03 0.04 -0.01 -0.00 -0.00 0.00 73 6 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 74 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 75 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 76 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 77 1 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 -0.01 0.00 0.00 -0.00 0.00 80 1 0.00 -0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 81 1 -0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 0.01 -0.01 82 1 -0.00 0.00 -0.01 -0.00 0.02 -0.01 -0.01 0.04 -0.02 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 -0.01 -0.01 0.00 -0.01 85 1 0.13 0.09 -0.04 0.17 -0.09 0.09 -0.00 -0.01 0.00 86 6 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.01 0.01 87 6 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 88 1 0.01 0.00 -0.00 -0.02 -0.02 -0.00 -0.01 0.01 0.02 89 1 0.01 -0.00 -0.00 -0.02 0.01 0.01 -0.01 -0.02 0.05 90 1 0.01 0.00 0.00 -0.02 -0.01 -0.01 -0.02 -0.03 -0.01 91 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.05 0.07 -0.04 92 1 0.00 -0.01 0.01 -0.00 0.02 -0.01 0.04 -0.33 0.19 93 1 0.01 -0.01 0.00 -0.02 0.01 -0.00 0.25 -0.31 0.00 94 1 0.01 -0.01 0.01 -0.02 0.01 -0.01 0.23 -0.17 0.28 95 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.01 -0.10 96 1 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.14 -0.20 0.34 97 1 -0.00 0.00 0.00 -0.01 -0.01 0.00 -0.20 0.11 0.34 98 1 0.00 -0.00 0.00 0.00 -0.01 0.01 0.05 -0.01 0.40 193 194 195 A A A Frequencies -- 1389.8373 1393.6817 1396.7627 Red. masses -- 1.2270 1.5108 1.5048 Frc consts -- 1.3965 1.7290 1.7297 IR Inten -- 4.5364 3.6186 1.1963 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.03 -0.02 0.01 0.01 0.01 0.00 2 1 0.01 0.03 0.00 -0.00 0.03 0.05 -0.06 -0.15 -0.06 3 8 0.00 0.00 0.00 0.01 0.01 -0.01 -0.00 -0.00 -0.00 4 3 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 5 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 6 6 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 0.01 -0.02 7 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 8 8 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 0.01 -0.00 0.00 11 1 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 1 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 -0.01 -0.01 -0.00 0.00 0.01 0.00 17 1 -0.01 -0.01 -0.01 0.00 -0.02 -0.00 0.00 0.01 0.00 18 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 19 1 -0.00 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 20 1 -0.00 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 21 6 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 6 0.00 -0.00 -0.00 -0.06 0.05 -0.02 0.02 -0.02 0.00 24 1 -0.00 0.00 -0.00 0.25 -0.17 0.03 -0.09 0.05 0.00 25 1 -0.00 0.00 -0.00 0.19 -0.19 0.02 -0.05 0.06 0.00 26 6 0.00 0.00 0.00 0.06 -0.04 -0.04 -0.02 0.02 0.01 27 6 -0.00 0.00 -0.00 -0.02 0.02 0.04 0.00 -0.01 -0.01 28 1 -0.00 -0.00 -0.00 0.16 -0.13 -0.17 -0.04 0.05 0.06 29 6 0.00 -0.00 0.00 0.01 -0.01 -0.00 0.00 0.01 -0.01 30 1 -0.00 0.00 -0.00 0.05 -0.03 0.01 -0.01 -0.02 0.03 31 1 -0.00 0.00 -0.00 0.07 0.05 0.03 -0.02 -0.03 0.01 32 6 0.00 -0.00 -0.00 -0.08 -0.00 0.06 0.04 0.00 -0.02 33 1 -0.00 0.00 0.00 0.26 -0.07 -0.21 -0.11 0.03 0.09 34 1 -0.00 -0.00 0.00 0.29 -0.04 -0.14 -0.13 0.02 0.06 35 6 -0.00 0.00 0.00 -0.01 0.04 -0.01 -0.00 -0.02 -0.00 36 1 -0.00 -0.00 -0.01 0.19 -0.19 -0.04 -0.04 0.08 0.07 37 6 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.00 0.00 38 1 -0.01 -0.01 -0.00 -0.02 0.02 -0.07 0.01 -0.01 0.05 39 1 -0.00 -0.00 -0.00 0.03 -0.02 -0.03 -0.01 0.03 0.03 40 6 -0.00 0.00 0.00 -0.02 0.07 0.06 0.01 -0.03 -0.03 41 1 -0.00 -0.00 -0.00 0.10 -0.22 -0.13 -0.05 0.10 0.05 42 1 -0.00 -0.00 -0.00 0.14 -0.21 -0.23 -0.06 0.09 0.11 43 6 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 0.00 -0.01 44 1 -0.00 -0.00 -0.01 0.04 -0.05 0.01 0.02 0.02 0.05 45 1 -0.01 -0.00 -0.01 -0.04 -0.07 0.00 0.03 0.03 0.02 46 6 0.00 -0.00 -0.00 -0.03 0.01 -0.02 0.02 0.00 0.00 47 1 -0.01 0.00 -0.00 0.20 -0.14 -0.01 -0.09 0.03 0.04 48 6 -0.00 0.00 0.00 -0.01 0.02 -0.02 -0.03 0.05 -0.05 49 1 -0.00 -0.00 -0.00 0.04 -0.09 0.09 0.09 -0.21 0.21 50 1 -0.00 0.00 0.00 0.04 -0.07 0.09 0.08 -0.15 0.20 51 6 -0.00 0.00 -0.00 0.02 0.00 -0.01 0.03 0.01 -0.04 52 1 -0.00 0.00 0.01 -0.04 -0.05 0.08 -0.11 -0.10 0.20 53 6 0.00 -0.00 0.00 -0.01 -0.02 0.03 -0.03 -0.04 0.07 54 6 0.00 0.00 -0.00 0.02 0.03 -0.02 0.06 0.07 -0.04 55 1 -0.00 -0.00 0.00 -0.05 -0.10 0.05 -0.10 -0.24 0.14 56 1 -0.00 -0.01 0.00 -0.07 -0.08 0.07 -0.20 -0.22 0.21 57 6 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.01 0.00 58 1 -0.01 0.00 -0.00 0.02 -0.04 -0.01 -0.02 -0.08 -0.05 59 1 -0.01 0.00 -0.00 0.04 -0.02 0.03 0.07 -0.05 0.06 60 6 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.04 0.01 -0.01 61 1 -0.01 0.01 0.00 0.04 -0.08 0.07 0.08 -0.16 0.14 62 6 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.02 0.00 0.00 63 1 -0.00 0.00 0.01 -0.00 -0.01 -0.00 -0.01 -0.03 0.02 64 1 -0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.07 -0.01 -0.03 65 6 0.00 -0.00 -0.00 -0.01 0.01 0.01 -0.00 0.01 0.02 66 1 -0.01 0.01 0.00 0.05 -0.04 0.01 0.07 -0.07 0.04 67 1 -0.01 0.01 0.00 0.04 0.00 0.02 0.05 0.03 0.05 68 6 0.00 0.00 -0.00 0.01 0.00 -0.03 0.03 0.00 -0.08 69 1 -0.00 0.00 0.00 -0.01 -0.01 0.09 -0.03 -0.03 0.22 70 1 -0.00 0.00 0.01 -0.05 -0.03 0.10 -0.14 -0.08 0.28 71 6 -0.00 0.00 0.00 -0.01 0.01 -0.01 -0.04 0.02 -0.02 72 1 -0.00 0.00 -0.00 0.05 -0.07 0.08 0.11 -0.14 0.18 73 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 74 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 75 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 76 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 77 1 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 1 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 82 1 -0.01 0.01 -0.02 -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 0.01 -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 -0.01 0.01 0.01 -0.02 0.01 -0.12 -0.04 0.00 86 6 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 87 6 -0.11 -0.02 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 88 1 0.37 0.25 -0.11 0.00 0.00 -0.00 -0.00 -0.00 0.00 89 1 0.45 -0.08 -0.12 0.00 -0.00 -0.00 -0.00 0.00 0.00 90 1 0.42 0.08 0.17 0.00 0.00 0.00 -0.01 0.00 -0.00 91 6 -0.03 0.04 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 92 1 0.02 -0.23 0.09 -0.00 0.00 -0.00 -0.00 0.00 -0.00 93 1 0.16 -0.17 0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 94 1 0.18 -0.10 0.14 -0.00 0.00 -0.00 -0.00 0.00 0.00 95 6 -0.02 -0.00 0.05 0.00 0.00 -0.00 -0.00 -0.00 0.00 96 1 0.12 0.09 -0.17 -0.00 -0.00 0.00 0.00 0.00 -0.01 97 1 0.12 -0.04 -0.17 -0.00 0.00 0.00 0.00 -0.00 -0.01 98 1 -0.03 -0.02 -0.22 0.00 -0.00 0.00 -0.00 0.00 -0.01 196 197 198 A A A Frequencies -- 1403.1916 1403.5636 1404.9006 Red. masses -- 1.5668 1.5743 1.5777 Frc consts -- 1.8176 1.8273 1.8347 IR Inten -- 0.5117 0.2729 0.5659 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.01 -0.02 -0.01 0.00 -0.00 -0.01 2 1 0.10 0.10 -0.07 0.06 0.20 0.04 0.08 0.07 -0.05 3 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 4 3 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 6 6 -0.01 0.00 0.00 0.00 0.01 0.00 -0.00 0.00 0.00 7 8 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 8 -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 -0.01 0.00 -0.00 0.01 -0.00 0.01 -0.01 0.00 -0.00 11 1 -0.01 0.00 -0.00 0.01 -0.00 0.01 -0.01 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 -0.01 14 1 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.01 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 1 -0.00 -0.01 -0.00 0.00 -0.01 0.00 0.00 0.01 0.00 18 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 19 1 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 6 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 6 0.00 -0.00 0.01 -0.01 0.01 -0.04 0.01 0.00 0.01 24 1 -0.00 0.02 -0.01 -0.01 -0.05 0.03 -0.17 0.14 -0.03 25 1 -0.03 0.01 -0.01 0.11 -0.04 0.05 0.11 -0.11 0.01 26 6 0.00 0.00 -0.01 0.02 0.00 0.05 0.03 0.04 -0.01 27 6 0.01 -0.00 -0.01 -0.06 0.01 0.06 -0.06 -0.09 -0.03 28 1 -0.05 0.01 0.03 0.22 -0.04 -0.15 0.24 0.36 0.08 29 6 -0.01 -0.00 0.00 0.04 0.03 -0.01 0.03 -0.01 0.03 30 1 -0.01 0.04 -0.04 0.04 -0.18 0.21 0.10 0.15 -0.18 31 1 -0.01 -0.02 0.01 0.05 0.04 -0.02 0.06 -0.01 0.06 32 6 -0.00 -0.00 -0.00 0.02 0.01 -0.00 -0.03 -0.03 0.03 33 1 -0.03 0.01 0.03 0.10 -0.01 -0.07 0.17 0.00 -0.09 34 1 0.04 -0.00 -0.02 -0.24 0.01 0.14 0.05 0.00 -0.06 35 6 0.01 0.01 0.02 -0.06 -0.04 -0.10 -0.05 0.07 -0.02 36 1 -0.04 -0.02 -0.09 0.19 0.11 0.41 0.24 -0.19 0.02 37 6 0.00 0.00 -0.01 -0.01 -0.00 0.05 -0.02 -0.03 -0.01 38 1 0.00 0.00 -0.02 -0.03 -0.05 0.09 -0.04 -0.05 -0.03 39 1 -0.01 -0.02 -0.02 -0.00 0.08 0.10 0.22 0.25 0.01 40 6 0.00 0.00 0.00 -0.02 -0.02 -0.01 -0.02 -0.02 -0.03 41 1 0.00 -0.03 -0.03 -0.06 0.15 0.14 0.02 -0.05 -0.01 42 1 -0.01 0.00 0.01 0.02 -0.03 -0.05 -0.06 0.17 0.13 43 6 0.00 0.00 0.01 -0.02 -0.02 -0.03 -0.01 0.04 -0.01 44 1 -0.04 -0.00 -0.06 0.18 0.01 0.27 0.02 0.11 0.09 45 1 0.01 0.01 0.01 -0.05 -0.03 -0.08 0.00 0.08 -0.04 46 6 -0.01 -0.01 0.01 0.07 0.04 -0.07 0.05 -0.06 0.06 47 1 0.03 0.03 -0.06 -0.23 -0.15 0.31 -0.15 0.29 -0.18 48 6 -0.04 0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 49 1 0.06 0.00 0.05 0.00 0.02 -0.01 -0.02 0.05 -0.05 50 1 0.03 -0.05 -0.03 -0.00 0.00 -0.02 0.02 -0.05 0.05 51 6 0.05 0.02 -0.06 0.01 0.00 -0.01 0.01 0.04 0.02 52 1 -0.08 -0.06 0.20 -0.01 -0.01 0.02 -0.05 -0.14 -0.09 53 6 0.05 -0.00 -0.02 0.01 0.00 -0.01 0.00 -0.02 -0.01 54 6 -0.03 -0.05 0.00 -0.01 -0.01 0.00 0.01 0.01 0.01 55 1 0.18 0.26 -0.15 0.03 0.06 -0.04 -0.01 0.01 -0.00 56 1 -0.01 0.01 0.00 0.01 0.01 -0.02 -0.04 -0.08 0.03 57 6 -0.04 -0.03 -0.01 -0.01 -0.01 -0.00 0.01 -0.02 0.00 58 1 -0.04 -0.02 -0.01 -0.01 0.00 0.00 0.01 -0.03 -0.00 59 1 0.32 0.02 0.11 0.05 0.01 0.01 -0.05 -0.04 -0.01 60 6 -0.06 0.06 0.08 -0.01 0.01 0.01 -0.02 0.02 -0.02 61 1 0.28 -0.16 -0.29 0.05 -0.02 -0.06 0.07 -0.10 0.06 62 6 0.04 -0.01 -0.03 0.01 0.00 -0.00 0.00 0.01 0.01 63 1 0.10 0.07 -0.04 0.02 0.01 -0.02 -0.03 -0.10 -0.08 64 1 0.11 0.01 -0.01 0.03 -0.00 -0.00 0.01 0.02 0.02 65 6 -0.01 0.02 0.03 -0.00 0.00 0.01 -0.01 0.00 -0.01 66 1 0.21 -0.19 -0.03 0.04 -0.03 -0.01 0.04 -0.04 -0.05 67 1 -0.02 0.05 0.05 -0.01 0.00 0.00 -0.03 0.01 -0.02 68 6 -0.00 0.01 0.03 -0.00 0.00 0.01 -0.01 0.01 0.01 69 1 0.07 0.02 -0.25 0.02 0.01 -0.07 0.01 0.00 -0.01 70 1 -0.03 0.00 0.06 0.01 0.01 -0.02 0.02 0.00 -0.07 71 6 -0.10 -0.05 -0.02 -0.01 -0.01 -0.00 0.02 -0.02 0.02 72 1 0.42 0.18 0.03 0.06 0.04 -0.01 -0.06 0.06 -0.09 73 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 74 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 75 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 76 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 77 1 -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 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 81 1 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 -0.01 -0.05 0.04 0.10 0.02 0.01 -0.00 -0.00 0.00 86 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 87 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 88 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 89 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 90 1 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 91 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 92 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 93 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 94 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 95 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 96 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 97 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 98 1 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 199 200 201 A A A Frequencies -- 1405.3429 1407.2884 1408.5198 Red. masses -- 1.5579 1.3288 1.3450 Frc consts -- 1.8128 1.5506 1.5721 IR Inten -- 2.3495 14.2117 6.2153 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 2 1 -0.15 -0.14 0.08 0.00 0.00 0.00 0.03 0.03 -0.02 3 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 4 3 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 5 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 6 0.01 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 7 8 0.00 -0.00 0.00 0.01 -0.02 0.02 -0.01 0.01 -0.01 8 8 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.03 0.01 9 6 -0.00 0.00 -0.00 -0.09 0.02 -0.06 0.04 -0.01 0.02 10 1 0.00 -0.00 0.00 0.40 -0.06 0.26 -0.17 0.03 -0.08 11 1 0.00 -0.00 0.00 0.35 -0.13 0.17 -0.14 0.03 -0.06 12 6 0.00 -0.00 -0.00 -0.05 0.01 -0.09 0.02 -0.01 0.04 13 1 0.00 -0.00 0.00 0.25 -0.02 0.40 -0.11 0.01 -0.17 14 1 0.00 -0.00 -0.00 0.12 -0.11 0.36 -0.05 0.05 -0.15 15 6 -0.00 -0.00 -0.00 -0.01 -0.04 -0.02 -0.03 -0.09 -0.04 16 1 0.01 0.01 0.00 0.08 0.13 0.07 0.19 0.30 0.15 17 1 0.00 0.01 0.00 0.05 0.16 0.07 0.10 0.39 0.17 18 6 -0.00 -0.00 -0.00 0.00 -0.04 -0.00 0.01 -0.10 -0.01 19 1 0.00 0.02 -0.00 -0.01 0.19 -0.02 -0.04 0.46 -0.05 20 1 -0.00 0.02 0.00 -0.03 0.19 0.01 -0.07 0.46 0.03 21 6 -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 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 24 1 -0.06 0.04 -0.01 0.00 0.00 -0.00 0.01 -0.01 0.00 25 1 0.05 -0.05 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.03 -0.04 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 28 1 0.11 0.14 0.02 -0.01 0.00 0.00 0.00 -0.01 -0.01 29 6 0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 30 1 0.04 0.05 -0.06 -0.00 0.00 -0.00 -0.00 -0.01 0.01 31 1 0.03 0.00 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 6 -0.01 -0.02 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 33 1 0.09 0.01 -0.04 0.00 -0.00 -0.00 0.00 -0.00 -0.00 34 1 0.01 0.02 -0.04 0.01 -0.00 -0.01 0.00 -0.00 0.00 35 6 -0.02 0.03 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 36 1 0.11 -0.07 0.03 -0.00 -0.01 -0.01 -0.00 0.00 0.00 37 6 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 38 1 -0.01 -0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 39 1 0.09 0.11 0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 40 6 -0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 -0.01 -0.00 0.01 -0.01 -0.01 0.00 0.00 -0.00 42 1 -0.02 0.07 0.05 0.01 0.00 -0.00 0.00 -0.01 -0.01 43 6 -0.00 0.02 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 44 1 0.02 0.04 0.05 -0.00 -0.00 -0.01 0.00 -0.00 0.00 45 1 0.00 0.03 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 46 6 0.02 -0.02 0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 47 1 -0.05 0.10 -0.06 0.01 0.00 -0.01 0.01 -0.01 0.01 48 6 0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 49 1 0.06 -0.13 0.13 -0.00 0.00 -0.00 -0.00 0.00 -0.00 50 1 -0.06 0.11 -0.13 0.00 -0.00 0.00 -0.00 0.00 -0.00 51 6 -0.03 -0.09 -0.06 0.00 0.00 0.00 -0.00 0.00 0.00 52 1 0.12 0.35 0.22 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 53 6 0.00 0.04 0.03 0.00 -0.00 -0.00 0.00 -0.00 0.00 54 6 -0.04 -0.03 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 55 1 0.02 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 56 1 0.12 0.20 -0.09 -0.00 -0.00 0.00 -0.00 -0.00 0.00 57 6 -0.03 0.04 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 58 1 -0.02 0.08 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 59 1 0.14 0.10 0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 60 6 0.06 -0.06 0.05 -0.00 0.00 -0.00 -0.00 0.00 -0.00 61 1 -0.17 0.26 -0.16 0.00 -0.00 0.00 0.00 -0.00 -0.00 62 6 -0.01 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 63 1 0.07 0.26 0.20 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 64 1 -0.01 -0.06 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.03 -0.00 0.03 -0.00 0.00 -0.00 0.00 -0.00 -0.00 66 1 -0.10 0.10 0.13 0.00 -0.00 -0.00 0.00 -0.00 -0.00 67 1 0.08 -0.01 0.04 -0.00 0.00 -0.00 -0.00 0.00 -0.00 68 6 0.02 -0.03 -0.03 -0.00 0.00 0.00 -0.00 0.00 -0.00 69 1 -0.04 0.02 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 70 1 -0.03 0.01 0.18 0.00 -0.00 -0.00 -0.00 0.00 0.00 71 6 -0.04 0.06 -0.05 0.00 -0.00 0.00 -0.00 -0.00 0.00 72 1 0.15 -0.16 0.22 -0.00 0.00 -0.00 -0.00 0.00 -0.00 73 6 0.00 0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 0.03 74 6 -0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.03 0.01 -0.02 75 6 0.00 0.00 0.00 0.02 0.01 -0.02 -0.01 -0.00 0.01 76 6 -0.00 0.00 -0.00 -0.02 0.02 0.02 0.01 -0.01 -0.01 77 1 0.00 -0.00 0.00 0.03 -0.07 0.13 -0.01 0.02 -0.06 78 1 0.00 0.00 -0.00 0.03 0.00 0.03 -0.00 0.00 -0.01 79 1 -0.00 -0.00 0.00 0.11 -0.10 0.07 -0.04 0.04 -0.03 80 1 0.00 0.00 0.00 0.01 0.02 0.05 -0.00 -0.01 -0.02 81 1 -0.00 0.00 -0.00 0.02 0.05 -0.02 0.04 0.13 -0.06 82 1 -0.00 -0.00 -0.00 0.01 0.00 0.02 0.02 0.01 0.04 83 1 0.00 0.00 -0.00 0.02 0.04 0.01 0.06 0.09 0.03 84 1 -0.00 0.00 0.00 0.01 0.03 0.03 0.02 0.08 0.06 85 1 -0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.00 86 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 87 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 88 1 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.02 -0.01 0.00 89 1 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.01 90 1 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.02 -0.01 -0.01 91 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 92 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 93 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 94 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 95 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 96 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 97 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.01 98 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 202 203 204 A A A Frequencies -- 1417.1702 1442.3180 1455.9512 Red. masses -- 1.2234 1.4964 1.0457 Frc consts -- 1.4477 1.8341 1.3060 IR Inten -- 0.0285 65.8441 0.2151 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.10 0.07 -0.04 -0.00 -0.00 -0.00 2 1 -0.00 -0.01 0.00 0.59 0.28 -0.36 0.00 0.00 -0.00 3 8 0.00 0.00 -0.00 -0.07 -0.06 0.05 -0.00 -0.00 0.00 4 3 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 5 8 -0.00 -0.00 -0.00 -0.04 -0.04 -0.02 -0.00 -0.00 -0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.06 -0.00 -0.00 0.00 7 8 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 8 8 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 1 -0.00 0.00 -0.00 0.01 -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 0.02 -0.00 0.01 0.00 0.00 -0.00 14 1 -0.00 0.00 -0.00 0.01 -0.01 0.01 0.00 -0.00 -0.00 15 6 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 16 1 0.01 0.01 0.01 0.01 -0.00 -0.04 -0.00 -0.00 0.00 17 1 0.01 0.03 0.01 -0.03 0.01 -0.03 0.00 0.00 0.00 18 6 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 19 1 -0.00 0.02 -0.00 -0.01 -0.03 0.00 0.00 -0.00 0.00 20 1 -0.00 0.02 0.00 0.00 -0.03 -0.02 0.00 0.00 0.00 21 6 0.00 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 6 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 0.04 -0.01 -0.01 -0.00 -0.00 0.00 25 1 -0.00 0.00 0.00 0.01 -0.03 -0.02 0.00 0.00 0.00 26 6 -0.00 0.00 -0.00 -0.02 -0.00 -0.01 -0.00 0.00 0.00 27 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 28 1 -0.00 0.00 0.00 0.01 -0.01 -0.01 -0.00 -0.00 0.00 29 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 30 1 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 31 1 -0.00 -0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 32 6 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 33 1 -0.00 0.00 0.00 -0.01 0.01 0.01 -0.00 -0.01 -0.00 34 1 -0.01 0.00 0.00 0.03 0.01 -0.02 0.00 -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 1 0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 37 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 38 1 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.00 0.00 -0.00 39 1 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 40 6 0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 41 1 -0.00 0.00 0.00 0.02 -0.02 -0.01 -0.00 0.00 -0.00 42 1 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 43 6 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 -0.01 -0.01 -0.00 0.00 0.00 45 1 0.00 0.00 -0.00 -0.00 -0.02 0.02 0.00 0.00 -0.00 46 6 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 47 1 -0.00 0.00 0.00 0.05 -0.02 -0.02 0.00 0.00 0.00 48 6 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 49 1 0.00 -0.00 0.00 0.04 -0.06 0.06 -0.01 -0.01 0.00 50 1 -0.00 0.00 0.00 -0.03 0.03 -0.01 -0.01 0.01 0.01 51 6 -0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.00 52 1 0.00 0.00 -0.00 0.00 0.02 0.02 0.00 -0.00 0.00 53 6 -0.00 0.00 0.00 0.00 0.04 0.03 0.00 -0.00 0.00 54 6 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 55 1 0.00 -0.01 0.00 -0.02 -0.07 0.04 -0.03 0.01 -0.02 56 1 -0.00 0.00 0.00 -0.01 0.01 0.04 0.00 -0.02 -0.03 57 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 58 1 0.00 -0.00 -0.00 -0.00 -0.02 -0.02 -0.00 0.01 0.01 59 1 -0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 0.01 -0.01 60 6 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 61 1 -0.00 0.00 0.00 -0.02 0.01 -0.00 0.00 -0.00 0.00 62 6 -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 -0.01 0.00 0.02 0.01 0.01 -0.01 64 1 -0.00 -0.00 -0.00 -0.03 -0.01 -0.02 0.01 -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 -0.01 0.01 0.02 -0.00 -0.01 0.01 67 1 0.00 -0.00 -0.00 0.02 -0.01 0.00 0.01 0.01 0.01 68 6 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.00 -0.00 69 1 -0.00 0.00 0.00 0.02 -0.03 0.00 0.01 -0.01 0.00 70 1 -0.00 -0.00 0.00 -0.02 -0.03 0.04 -0.01 -0.01 0.00 71 6 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.00 72 1 -0.00 -0.00 0.00 0.00 -0.06 0.05 -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 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 75 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 76 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 77 1 0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.00 -0.00 78 1 0.00 0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 79 1 -0.00 0.00 -0.00 0.01 0.02 -0.02 0.00 0.00 -0.00 80 1 0.00 -0.00 -0.00 -0.00 -0.01 -0.03 -0.00 -0.00 -0.00 81 1 0.03 0.01 -0.01 -0.03 -0.02 0.01 -0.01 -0.00 0.00 82 1 0.01 0.01 0.03 -0.01 -0.02 -0.02 -0.00 -0.01 -0.00 83 1 0.00 0.00 0.00 0.01 0.02 -0.01 0.00 0.00 -0.00 84 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 85 1 0.00 0.01 -0.00 0.12 0.49 -0.30 0.00 0.00 -0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 87 6 -0.08 -0.02 0.00 -0.00 -0.00 0.00 0.00 -0.02 0.03 88 1 0.26 0.18 -0.06 0.00 0.00 -0.00 -0.13 -0.21 -0.15 89 1 0.32 -0.06 -0.09 0.01 -0.00 -0.00 -0.07 0.22 -0.35 90 1 0.29 0.07 0.12 0.00 0.00 0.00 0.14 0.22 0.09 91 6 0.04 -0.06 0.03 -0.00 -0.00 0.00 0.03 0.01 -0.02 92 1 -0.03 0.29 -0.13 -0.00 0.00 0.00 -0.02 0.27 0.10 93 1 -0.19 0.27 0.00 0.01 0.01 0.00 -0.02 -0.28 -0.06 94 1 -0.21 0.14 -0.24 -0.00 0.00 -0.01 -0.33 -0.07 0.26 95 6 0.02 0.00 -0.08 0.00 -0.00 -0.00 -0.03 0.01 -0.01 96 1 -0.12 -0.17 0.27 -0.00 -0.01 0.01 0.36 -0.15 0.11 97 1 -0.15 0.10 0.28 0.00 0.01 0.01 0.07 0.19 0.20 98 1 0.04 0.02 0.32 0.00 0.00 0.00 -0.00 -0.18 -0.19 205 206 207 A A A Frequencies -- 1461.1569 1461.4469 1461.7132 Red. masses -- 1.0839 1.0892 1.0452 Frc consts -- 1.3634 1.3706 1.3157 IR Inten -- 0.3745 0.4380 0.0964 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 2 1 0.01 0.01 -0.01 0.01 0.01 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 3 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 6 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 7 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 8 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 1 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 -0.00 -0.00 0.00 14 1 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 -0.00 -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 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 18 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 19 1 -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 6 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 6 0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.00 0.00 0.00 24 1 -0.04 -0.03 0.05 0.03 0.02 -0.03 0.02 0.01 -0.02 25 1 0.02 0.04 0.06 -0.01 -0.02 -0.04 -0.01 -0.01 -0.02 26 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 27 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 28 1 -0.01 -0.01 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 29 6 -0.01 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 30 1 0.08 -0.03 -0.03 -0.09 0.04 0.03 -0.03 0.01 0.01 31 1 0.06 0.04 0.06 -0.06 -0.06 -0.06 -0.02 -0.02 -0.02 32 6 -0.00 0.02 -0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 33 1 -0.06 -0.16 -0.08 0.04 0.13 0.08 0.02 0.05 0.03 34 1 0.07 -0.14 0.12 -0.06 0.11 -0.10 -0.02 0.04 -0.04 35 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 -0.01 0.01 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 37 6 -0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 38 1 -0.03 0.03 -0.08 0.02 -0.02 0.06 0.01 -0.01 0.03 39 1 0.06 -0.04 -0.05 -0.04 0.03 0.04 -0.02 0.01 0.02 40 6 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 41 1 -0.06 0.02 -0.06 0.07 -0.03 0.06 0.02 -0.01 0.02 42 1 -0.06 -0.04 0.03 0.07 0.05 -0.03 0.02 0.01 -0.01 43 6 0.00 -0.02 0.00 -0.00 0.02 -0.00 -0.00 0.01 -0.00 44 1 -0.10 0.13 0.05 0.10 -0.12 -0.05 0.04 -0.05 -0.02 45 1 0.08 0.13 -0.07 -0.07 -0.13 0.06 -0.03 -0.05 0.03 46 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 47 1 0.00 -0.01 0.01 -0.00 0.01 -0.01 -0.00 0.00 -0.00 48 6 0.02 0.00 -0.01 0.04 0.00 -0.02 -0.00 -0.00 0.00 49 1 -0.17 -0.12 0.00 -0.31 -0.19 -0.02 0.03 0.02 -0.00 50 1 -0.12 0.09 0.15 -0.20 0.15 0.27 0.02 -0.02 -0.02 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 0.01 0.01 -0.01 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 6 0.02 0.01 0.03 0.00 0.00 0.00 -0.00 -0.00 -0.01 55 1 -0.26 0.10 -0.17 -0.02 0.03 -0.03 0.06 -0.02 0.04 56 1 0.04 -0.17 -0.27 -0.00 -0.04 -0.03 -0.01 0.04 0.06 57 6 0.00 -0.02 0.00 -0.00 0.04 -0.00 -0.00 0.01 -0.00 58 1 -0.05 0.11 0.07 0.08 -0.24 -0.17 0.02 -0.04 -0.03 59 1 0.03 0.11 -0.09 -0.03 -0.23 0.20 -0.01 -0.04 0.03 60 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 61 1 0.00 -0.01 0.01 -0.01 0.01 0.01 -0.00 0.00 -0.00 62 6 -0.02 -0.00 0.01 -0.04 -0.00 0.02 0.00 0.00 -0.00 63 1 0.08 0.08 -0.12 0.15 0.15 -0.26 -0.01 -0.01 0.02 64 1 0.15 -0.07 0.01 0.31 -0.11 0.03 -0.02 0.01 -0.00 65 6 -0.02 -0.00 -0.04 -0.00 -0.00 -0.01 0.00 0.00 0.01 66 1 -0.00 -0.13 0.30 0.01 -0.04 0.07 0.00 0.04 -0.08 67 1 0.23 0.18 0.15 0.04 0.05 0.04 -0.06 -0.05 -0.04 68 6 -0.00 0.02 -0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 69 1 0.11 -0.11 0.02 -0.18 0.18 -0.07 -0.04 0.04 -0.01 70 1 -0.08 -0.12 -0.01 0.13 0.22 0.05 0.03 0.05 0.01 71 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 72 1 -0.01 0.00 -0.01 -0.01 -0.01 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 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 75 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 76 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 77 1 -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 0.01 0.00 0.00 0.00 0.00 0.00 79 1 -0.00 -0.00 0.00 0.01 0.02 -0.01 0.00 0.00 -0.00 80 1 0.00 0.00 0.01 -0.00 -0.01 -0.02 -0.00 -0.00 -0.00 81 1 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 0.01 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 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 86 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 87 6 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.01 -0.04 -0.02 88 1 -0.02 0.08 0.16 0.01 -0.00 -0.03 -0.17 0.11 0.44 89 1 0.09 -0.05 0.04 -0.02 -0.00 0.01 0.26 -0.03 -0.12 90 1 -0.09 0.09 -0.03 0.01 -0.03 0.00 -0.22 0.47 -0.04 91 6 0.01 0.01 0.01 0.00 -0.00 -0.00 0.00 0.01 0.02 92 1 0.01 -0.04 -0.19 -0.00 0.01 0.01 0.02 -0.12 -0.23 93 1 -0.17 -0.05 -0.04 0.01 -0.00 0.00 -0.18 0.01 -0.04 94 1 0.08 -0.03 0.05 -0.01 0.00 0.00 0.17 -0.02 -0.00 95 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.03 -0.00 96 1 0.02 -0.02 0.03 -0.01 -0.00 0.01 0.19 0.02 -0.08 97 1 0.04 0.04 0.02 0.02 0.01 -0.01 -0.21 -0.07 0.08 98 1 -0.01 0.02 -0.03 -0.01 0.02 -0.00 0.07 -0.32 0.00 208 209 210 A A A Frequencies -- 1462.7923 1463.4200 1464.7715 Red. masses -- 1.0463 1.0909 1.0955 Frc consts -- 1.3190 1.3765 1.3849 IR Inten -- 0.3808 1.3599 1.2224 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 1 0.00 -0.00 -0.00 -0.02 -0.00 0.01 -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 3 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 5 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 6 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 7 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 8 8 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 -0.01 11 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 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 1 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.02 -0.01 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 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 18 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 19 1 -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 6 -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 6 0.00 -0.00 -0.01 -0.01 0.00 0.04 -0.00 0.00 0.00 24 1 -0.03 -0.02 0.04 0.19 0.16 -0.25 0.00 0.01 -0.01 25 1 0.01 0.03 0.05 -0.08 -0.19 -0.29 0.00 -0.01 -0.01 26 6 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 0.00 27 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 28 1 -0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.02 -0.03 -0.00 29 6 -0.00 0.00 -0.00 -0.04 -0.01 -0.01 -0.04 -0.00 -0.01 30 1 0.02 -0.01 -0.01 0.27 -0.12 -0.07 0.31 -0.14 -0.08 31 1 0.01 0.01 0.02 0.19 0.18 0.16 0.21 0.18 0.21 32 6 0.00 0.01 -0.00 0.00 -0.01 0.00 0.00 0.02 -0.00 33 1 -0.02 -0.06 -0.03 0.04 0.08 0.04 -0.05 -0.14 -0.08 34 1 0.03 -0.05 0.05 -0.05 0.06 -0.05 0.05 -0.12 0.11 35 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 36 1 -0.00 0.00 0.00 -0.01 -0.00 -0.02 -0.02 0.00 -0.01 37 6 -0.00 0.00 0.01 0.01 -0.00 -0.05 0.00 0.01 0.00 38 1 -0.02 0.02 -0.06 0.13 -0.15 0.36 -0.02 -0.02 -0.01 39 1 0.04 -0.03 -0.04 -0.26 0.18 0.26 -0.01 -0.01 -0.00 40 6 0.00 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.01 41 1 -0.01 0.00 -0.01 -0.12 0.06 -0.10 -0.12 0.04 -0.11 42 1 -0.02 -0.01 0.01 -0.13 -0.10 0.04 -0.13 -0.09 0.04 43 6 0.00 -0.01 0.00 0.00 0.02 0.00 0.01 -0.04 0.01 44 1 -0.06 0.07 0.03 0.10 -0.13 -0.05 -0.22 0.26 0.10 45 1 0.05 0.08 -0.04 -0.09 -0.14 0.05 0.16 0.28 -0.15 46 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 47 1 0.00 -0.00 0.00 0.01 0.01 -0.02 0.00 -0.02 0.01 48 6 0.01 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 49 1 -0.06 -0.04 -0.00 -0.00 -0.00 -0.00 -0.04 -0.02 -0.01 50 1 -0.04 0.03 0.05 -0.00 0.00 -0.00 -0.02 0.02 0.04 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 -0.01 -0.01 0.01 0.02 0.01 53 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.00 -0.01 55 1 -0.04 0.01 -0.03 -0.06 0.02 -0.04 0.11 -0.02 0.06 56 1 0.01 -0.02 -0.04 0.01 -0.04 -0.06 -0.01 0.07 0.10 57 6 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.01 0.04 -0.00 58 1 -0.00 0.00 0.00 -0.03 0.08 0.05 0.09 -0.23 -0.16 59 1 0.00 0.00 -0.00 0.01 0.07 -0.06 -0.03 -0.22 0.19 60 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 61 1 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.01 0.02 -0.00 62 6 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 63 1 0.03 0.03 -0.04 0.00 -0.00 -0.01 0.03 0.04 -0.04 64 1 0.05 -0.02 0.00 0.00 -0.01 -0.00 0.07 -0.01 0.02 65 6 -0.00 -0.00 -0.01 -0.01 -0.00 -0.01 0.01 0.00 0.02 66 1 -0.00 -0.04 0.08 -0.00 -0.04 0.09 -0.00 0.09 -0.19 67 1 0.06 0.05 0.04 0.07 0.05 0.04 -0.15 -0.11 -0.09 68 6 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 69 1 0.02 -0.02 0.00 0.05 -0.05 0.01 -0.08 0.08 -0.02 70 1 -0.01 -0.02 -0.00 -0.03 -0.06 -0.02 0.06 0.10 0.02 71 6 -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 0.00 -0.01 0.00 0.00 0.01 73 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 74 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 75 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 76 6 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.01 77 1 -0.00 0.00 -0.00 -0.01 0.02 -0.00 -0.03 0.06 -0.00 78 1 -0.00 -0.00 -0.00 -0.03 -0.01 -0.01 -0.07 -0.02 -0.02 79 1 -0.00 -0.00 0.00 -0.01 -0.04 0.03 -0.02 -0.08 0.07 80 1 0.00 0.00 0.00 0.01 0.02 0.04 0.02 0.04 0.10 81 1 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 82 1 0.00 0.01 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 -0.00 0.00 -0.00 -0.00 -0.02 0.01 -0.00 -0.01 0.01 86 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 87 6 0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 88 1 -0.07 -0.10 -0.06 -0.00 -0.01 -0.01 0.00 0.01 0.01 89 1 -0.03 0.10 -0.16 -0.00 0.01 -0.01 0.00 -0.00 0.01 90 1 0.07 0.11 0.04 0.01 0.01 0.00 -0.01 -0.00 -0.00 91 6 -0.02 -0.02 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 92 1 -0.01 0.02 0.39 -0.00 0.00 0.04 0.00 -0.00 -0.03 93 1 0.38 0.20 0.12 0.04 0.02 0.01 -0.03 -0.01 -0.01 94 1 -0.09 0.10 -0.20 -0.01 0.01 -0.02 0.01 -0.01 0.01 95 6 0.02 0.03 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 96 1 -0.01 0.15 -0.21 -0.01 0.02 -0.02 0.01 -0.02 0.02 97 1 -0.37 -0.27 -0.06 -0.04 -0.03 -0.01 0.03 0.03 0.01 98 1 0.10 -0.34 0.18 0.01 -0.03 0.02 -0.01 0.02 -0.02 211 212 213 A A A Frequencies -- 1464.8352 1473.4905 1474.2693 Red. masses -- 1.0929 1.0762 1.1016 Frc consts -- 1.3816 1.3767 1.4107 IR Inten -- 9.5341 4.0235 17.8440 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 1 -0.01 0.00 -0.01 0.01 -0.00 -0.01 0.02 0.01 -0.00 3 8 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 4 3 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 5 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 6 6 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 7 8 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 8 8 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 0.02 -0.02 -0.05 0.00 -0.00 -0.00 0.00 -0.00 0.00 11 1 0.02 0.05 -0.03 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 0.08 0.00 -0.05 0.00 0.00 0.00 -0.01 -0.00 0.00 14 1 0.02 -0.08 -0.06 0.00 -0.00 0.00 -0.00 0.01 0.00 15 6 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 16 1 0.01 0.00 -0.01 0.03 0.01 -0.07 0.01 0.00 -0.03 17 1 -0.01 0.01 -0.01 -0.04 0.05 -0.03 -0.02 0.02 -0.01 18 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.02 0.00 -0.00 -0.09 -0.00 -0.01 -0.05 -0.00 -0.00 20 1 -0.00 0.00 -0.02 -0.02 0.01 -0.09 -0.01 0.00 -0.05 21 6 -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 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 24 1 -0.01 -0.01 0.02 0.00 0.01 -0.00 0.00 -0.02 0.02 25 1 0.01 0.01 0.02 -0.00 -0.00 -0.00 0.01 0.00 0.02 26 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 27 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 28 1 0.01 0.00 -0.00 0.00 0.01 0.00 -0.01 -0.02 -0.00 29 6 0.01 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 30 1 -0.09 0.04 0.02 -0.02 0.02 0.00 0.06 -0.04 -0.00 31 1 -0.06 -0.05 -0.06 -0.02 -0.01 -0.02 0.04 0.03 0.05 32 6 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.03 0.00 33 1 0.01 0.03 0.01 -0.02 -0.06 -0.03 0.06 0.19 0.11 34 1 -0.01 0.02 -0.02 0.03 -0.05 0.04 -0.09 0.16 -0.14 35 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 36 1 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 -0.01 37 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 38 1 -0.01 0.02 -0.03 0.00 0.01 -0.00 -0.01 -0.02 0.01 39 1 0.03 -0.02 -0.02 0.01 0.01 0.00 -0.03 -0.02 0.00 40 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 41 1 0.04 -0.01 0.03 -0.02 0.01 -0.01 0.07 -0.05 0.05 42 1 0.04 0.02 -0.01 -0.02 -0.01 0.01 0.08 0.03 -0.04 43 6 -0.00 0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.03 0.01 44 1 0.04 -0.05 -0.02 0.05 -0.06 -0.02 -0.15 0.17 0.06 45 1 -0.03 -0.05 0.03 -0.03 -0.06 0.03 0.11 0.18 -0.10 46 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 47 1 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.02 0.00 48 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.00 0.01 49 1 -0.00 0.00 -0.00 -0.04 -0.04 0.01 0.14 0.09 0.00 50 1 0.00 -0.00 0.00 -0.03 0.02 0.05 0.09 -0.07 -0.13 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 0.01 0.01 0.01 -0.02 -0.03 -0.02 53 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 54 6 0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 0.01 -0.03 55 1 -0.01 0.00 -0.01 -0.09 0.04 -0.06 0.19 -0.10 0.15 56 1 0.00 -0.01 -0.01 0.02 -0.05 -0.10 -0.05 0.10 0.23 57 6 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.02 -0.02 0.01 58 1 -0.01 0.02 0.02 0.04 -0.06 -0.04 -0.10 0.16 0.10 59 1 0.00 0.02 -0.02 0.01 -0.05 0.06 -0.01 0.15 -0.15 60 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 61 1 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 -0.01 -0.00 62 6 0.00 0.00 0.00 0.01 -0.00 -0.01 -0.02 0.01 0.02 63 1 0.00 -0.00 -0.00 -0.03 -0.02 0.07 0.07 0.04 -0.16 64 1 0.00 -0.00 -0.00 -0.06 0.04 0.00 0.15 -0.09 -0.01 65 6 -0.00 -0.00 -0.00 0.01 0.00 0.02 -0.02 -0.00 -0.03 66 1 0.00 -0.01 0.03 0.00 0.06 -0.13 -0.00 -0.11 0.24 67 1 0.02 0.02 0.01 -0.09 -0.08 -0.06 0.19 0.15 0.12 68 6 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.03 0.00 69 1 0.01 -0.01 0.00 0.05 -0.05 0.02 -0.15 0.15 -0.06 70 1 -0.01 -0.01 -0.00 -0.04 -0.06 -0.00 0.12 0.18 0.02 71 6 -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 0.00 0.01 -0.03 -0.02 -0.01 73 6 -0.00 -0.00 -0.00 -0.03 -0.02 -0.02 -0.01 -0.01 -0.01 74 6 0.00 -0.00 -0.00 -0.01 0.04 -0.01 -0.01 0.02 -0.00 75 6 0.04 -0.02 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 76 6 0.00 0.01 -0.07 0.00 -0.00 0.00 -0.00 0.00 0.00 77 1 -0.16 0.33 -0.01 -0.00 0.00 0.00 -0.00 0.01 0.00 78 1 -0.35 -0.08 -0.10 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 79 1 -0.12 -0.43 0.35 0.00 0.01 -0.01 0.00 0.00 -0.00 80 1 0.10 0.22 0.51 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 81 1 0.01 0.00 -0.00 0.31 0.07 -0.07 0.14 0.03 -0.03 82 1 0.00 0.01 0.01 0.09 0.20 0.27 0.04 0.09 0.12 83 1 0.00 0.00 -0.00 -0.08 -0.27 0.21 -0.04 -0.14 0.11 84 1 -0.00 0.00 0.00 0.23 -0.25 -0.11 0.12 -0.13 -0.06 85 1 -0.01 -0.01 0.01 0.00 0.02 -0.02 0.00 0.01 -0.01 86 6 0.00 0.00 -0.00 0.03 0.00 -0.01 0.01 -0.00 0.00 87 6 -0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 88 1 0.00 -0.00 -0.00 -0.01 0.03 0.07 -0.02 -0.01 0.01 89 1 0.00 0.00 -0.00 0.05 -0.02 -0.01 0.01 0.02 -0.04 90 1 0.00 -0.00 0.00 -0.03 0.06 -0.00 0.00 0.04 0.01 91 6 0.00 -0.00 0.00 0.01 0.01 -0.01 0.00 0.00 -0.00 92 1 -0.00 0.00 0.00 -0.02 0.19 0.01 -0.00 0.03 -0.02 93 1 0.00 0.00 0.00 -0.05 -0.23 -0.05 -0.03 -0.06 -0.02 94 1 -0.00 0.00 -0.00 -0.20 -0.07 0.21 -0.03 -0.02 0.06 95 6 0.00 0.00 -0.00 0.02 -0.00 0.01 0.00 -0.00 0.00 96 1 -0.00 0.00 -0.00 -0.24 0.12 -0.10 -0.07 0.02 -0.01 97 1 -0.00 -0.00 -0.00 -0.06 -0.15 -0.16 0.01 -0.03 -0.05 98 1 0.00 -0.00 0.00 0.00 0.09 0.15 -0.01 0.05 0.03 214 215 216 A A A Frequencies -- 1474.9720 1475.4580 1476.1483 Red. masses -- 1.1083 1.0552 1.1242 Frc consts -- 1.4206 1.3535 1.4433 IR Inten -- 14.5871 8.8139 33.2238 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.01 2 1 -0.01 -0.00 -0.01 0.01 0.00 0.00 0.08 0.00 0.00 3 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 4 3 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 5 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 6 6 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.02 0.01 7 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 8 8 -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 0.01 -0.00 -0.02 11 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 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 0.02 0.00 -0.01 14 1 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 0.00 -0.00 16 1 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.02 17 1 -0.00 0.00 -0.00 0.01 -0.00 0.01 0.02 -0.01 0.02 18 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 19 1 0.02 -0.00 0.00 0.01 0.00 0.00 -0.03 0.00 -0.00 20 1 0.00 -0.00 0.02 0.00 -0.00 0.01 -0.01 0.01 -0.03 21 6 -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 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.05 24 1 -0.00 0.01 -0.00 -0.01 -0.01 0.01 -0.26 -0.21 0.32 25 1 -0.00 0.00 -0.00 0.00 0.01 0.01 0.10 0.26 0.39 26 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.02 27 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 28 1 0.01 0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.02 29 6 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 30 1 -0.04 0.03 0.00 0.01 -0.01 -0.00 -0.08 0.06 -0.01 31 1 -0.03 -0.02 -0.03 0.01 0.00 0.01 -0.05 -0.03 -0.08 32 6 -0.00 0.02 -0.00 0.00 -0.01 0.00 -0.01 -0.00 0.01 33 1 -0.04 -0.11 -0.06 0.01 0.05 0.03 0.03 0.00 -0.02 34 1 0.05 -0.09 0.08 -0.02 0.04 -0.03 0.04 0.01 -0.03 35 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 36 1 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.01 -0.02 -0.04 37 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.06 38 1 0.01 0.02 -0.01 0.00 -0.01 0.02 0.15 -0.17 0.42 39 1 0.02 0.01 -0.01 -0.02 0.00 0.01 -0.31 0.21 0.30 40 6 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.01 41 1 -0.04 0.03 -0.03 0.02 -0.01 0.01 -0.02 -0.02 -0.06 42 1 -0.05 -0.02 0.03 0.02 0.01 -0.01 -0.02 -0.04 -0.01 43 6 -0.00 0.01 -0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 44 1 0.08 -0.09 -0.03 -0.03 0.04 0.01 -0.07 0.05 -0.01 45 1 -0.05 -0.09 0.05 0.02 0.04 -0.02 0.02 0.06 -0.06 46 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 47 1 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.02 0.00 -0.04 48 6 -0.04 -0.01 0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 49 1 0.36 0.24 0.01 -0.02 -0.02 0.00 0.02 0.00 0.01 50 1 0.24 -0.18 -0.33 -0.01 0.01 0.03 0.01 -0.01 -0.01 51 6 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 52 1 -0.02 0.01 0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 53 6 -0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.01 0.00 54 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 55 1 -0.09 -0.00 -0.03 -0.01 -0.00 -0.00 -0.03 0.00 -0.01 56 1 -0.00 -0.06 -0.05 -0.00 -0.01 -0.00 0.01 -0.01 -0.03 57 6 0.01 0.02 0.00 -0.00 -0.01 0.00 -0.00 0.01 -0.00 58 1 -0.00 -0.08 -0.07 -0.01 0.05 0.03 0.01 -0.03 -0.02 59 1 -0.05 -0.08 0.06 0.01 0.04 -0.04 -0.00 -0.03 0.03 60 6 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 61 1 -0.03 0.01 0.03 0.00 -0.01 0.00 -0.00 0.00 0.00 62 6 -0.05 -0.01 0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.00 63 1 0.21 0.22 -0.35 -0.01 -0.02 0.02 0.00 0.01 0.00 64 1 0.43 -0.15 0.05 -0.03 0.01 -0.01 0.00 0.00 0.00 65 6 0.02 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 66 1 -0.04 0.06 -0.04 0.01 -0.00 -0.01 -0.00 0.01 -0.01 67 1 -0.07 -0.00 -0.01 -0.00 -0.01 -0.01 -0.01 -0.01 -0.01 68 6 0.01 0.01 -0.02 0.00 -0.01 0.00 0.00 0.00 -0.00 69 1 0.05 -0.07 0.07 -0.04 0.04 -0.02 0.03 -0.04 0.01 70 1 -0.06 -0.09 0.02 0.03 0.05 0.01 -0.03 -0.05 -0.01 71 6 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 72 1 -0.03 -0.01 0.01 0.00 -0.00 0.00 -0.00 -0.01 0.01 73 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 6 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 75 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 76 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 77 1 0.01 -0.02 -0.00 -0.00 0.00 -0.00 -0.02 0.03 0.00 78 1 0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.01 -0.01 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 1 -0.01 -0.00 0.00 -0.03 -0.01 0.01 -0.01 0.00 0.00 82 1 -0.00 -0.01 -0.01 -0.01 -0.02 -0.02 -0.00 -0.01 -0.01 83 1 0.01 0.04 -0.03 0.01 0.03 -0.02 -0.01 -0.03 0.03 84 1 -0.03 0.03 0.01 -0.02 0.03 0.01 0.03 -0.03 -0.01 85 1 -0.01 -0.01 0.01 0.00 0.01 -0.00 0.02 0.07 -0.05 86 6 0.00 0.00 -0.00 -0.00 0.02 -0.04 -0.00 -0.00 0.00 87 6 -0.00 0.00 -0.00 -0.01 0.01 -0.03 0.00 0.00 0.00 88 1 0.02 0.03 0.03 0.20 0.28 0.19 -0.00 -0.01 -0.01 89 1 0.02 -0.03 0.04 0.09 -0.27 0.43 -0.01 0.01 -0.01 90 1 -0.03 -0.02 -0.01 -0.21 -0.27 -0.11 0.01 0.00 0.00 91 6 0.00 -0.00 -0.00 0.02 -0.01 -0.02 -0.00 -0.00 0.00 92 1 -0.01 0.05 0.02 -0.03 0.25 0.20 0.00 -0.03 -0.00 93 1 0.01 -0.05 -0.01 0.11 -0.16 0.00 0.01 0.03 0.01 94 1 -0.06 -0.01 0.04 -0.30 -0.02 0.12 0.03 0.01 -0.02 95 6 0.00 0.00 0.00 -0.01 0.02 0.01 -0.00 -0.00 -0.00 96 1 -0.01 0.02 -0.02 0.25 -0.02 -0.03 0.02 -0.01 0.01 97 1 -0.02 -0.02 -0.01 -0.11 0.01 0.11 0.01 0.02 0.01 98 1 0.01 -0.01 0.02 0.04 -0.26 -0.09 -0.00 -0.00 -0.02 217 218 219 A A A Frequencies -- 1476.2728 1477.2238 1478.7666 Red. masses -- 1.0925 1.0851 1.1084 Frc consts -- 1.4028 1.3951 1.4280 IR Inten -- 22.3333 12.8930 15.3887 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 2 1 0.00 -0.01 0.01 0.01 0.00 -0.02 -0.03 0.00 -0.01 3 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 4 3 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 5 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 6 6 -0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 7 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 8 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 0.01 11 1 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 0.00 -0.00 -0.00 13 1 0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.02 -0.00 0.01 14 1 0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.01 0.02 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 0.01 0.00 -0.02 17 1 0.00 0.01 0.00 -0.01 0.01 -0.00 -0.02 0.01 -0.02 18 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 19 1 -0.09 0.00 -0.01 -0.09 0.00 -0.01 0.01 -0.00 0.00 20 1 -0.02 0.01 -0.08 -0.02 0.01 -0.08 0.00 -0.00 0.01 21 6 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 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 -0.01 -0.02 24 1 0.01 0.02 -0.02 0.01 0.01 -0.01 -0.16 -0.06 0.14 25 1 -0.01 -0.02 -0.03 -0.00 -0.01 -0.02 0.01 0.15 0.17 26 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 27 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 28 1 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.02 0.02 -0.00 29 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.04 -0.01 0.00 30 1 -0.03 0.02 0.00 0.03 -0.02 -0.01 0.30 -0.11 -0.11 31 1 -0.02 -0.01 -0.03 0.02 0.02 0.03 0.21 0.21 0.17 32 6 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.04 -0.01 33 1 -0.02 -0.10 -0.06 -0.01 0.02 0.02 -0.10 -0.25 -0.13 34 1 0.04 -0.08 0.07 -0.01 0.01 -0.01 0.10 -0.21 0.19 35 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 36 1 0.00 0.01 0.01 -0.01 0.00 -0.00 -0.03 0.02 -0.01 37 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 38 1 -0.00 0.02 -0.03 -0.01 0.01 -0.02 -0.01 0.00 -0.01 39 1 0.04 -0.00 -0.02 0.01 -0.02 -0.02 0.01 -0.00 -0.01 40 6 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.03 -0.01 -0.01 41 1 -0.05 0.03 -0.04 0.03 -0.02 0.03 0.20 -0.08 0.19 42 1 -0.06 -0.02 0.03 0.04 0.03 -0.01 0.21 0.16 -0.07 43 6 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 0.04 0.01 44 1 0.07 -0.08 -0.02 -0.01 0.01 0.00 0.17 -0.25 -0.13 45 1 -0.05 -0.08 0.05 0.01 0.01 -0.01 -0.17 -0.26 0.10 46 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 47 1 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.02 0.03 -0.01 48 6 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 -0.00 49 1 0.00 0.04 -0.03 0.03 -0.02 0.03 -0.02 -0.01 -0.00 50 1 -0.00 0.01 -0.04 0.02 -0.02 0.02 -0.01 0.00 0.02 51 6 -0.01 0.00 -0.00 0.01 -0.00 0.00 0.00 0.00 0.00 52 1 -0.00 0.01 -0.02 0.00 -0.01 0.02 -0.00 -0.01 -0.00 53 6 0.00 0.01 -0.01 -0.00 -0.01 0.01 0.00 -0.01 -0.00 54 6 -0.02 -0.01 -0.02 0.02 0.01 0.02 -0.01 0.00 -0.01 55 1 0.21 -0.05 0.12 -0.22 0.05 -0.12 0.09 -0.04 0.06 56 1 -0.01 0.15 0.19 0.02 -0.15 -0.20 -0.02 0.05 0.10 57 6 0.00 0.03 0.00 -0.00 -0.03 -0.00 0.00 -0.01 0.00 58 1 0.05 -0.19 -0.14 -0.04 0.15 0.11 -0.03 0.07 0.05 59 1 -0.05 -0.18 0.15 0.04 0.15 -0.12 0.01 0.07 -0.06 60 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 61 1 -0.01 0.02 -0.02 0.01 -0.02 0.03 0.00 -0.01 -0.01 62 6 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 63 1 -0.02 -0.02 0.04 0.05 0.05 -0.07 -0.01 -0.02 -0.00 64 1 -0.05 0.02 -0.01 0.09 -0.03 0.01 -0.01 -0.01 -0.01 65 6 -0.01 -0.01 -0.03 0.01 0.01 0.03 -0.00 0.00 -0.00 66 1 -0.02 -0.09 0.25 0.01 0.10 -0.25 0.01 -0.03 0.04 67 1 0.17 0.16 0.13 -0.18 -0.16 -0.12 0.03 0.02 0.02 68 6 -0.01 0.03 0.01 0.01 -0.02 -0.01 0.00 -0.02 0.00 69 1 0.16 -0.15 0.03 -0.11 0.10 -0.01 -0.11 0.12 -0.04 70 1 -0.10 -0.18 -0.06 0.07 0.12 0.06 0.08 0.13 0.04 71 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 72 1 -0.01 0.02 -0.02 0.01 -0.02 0.03 0.00 -0.01 -0.00 73 6 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 74 6 -0.01 0.03 -0.01 -0.01 0.03 -0.01 0.00 -0.00 0.00 75 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 76 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 77 1 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 78 1 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 79 1 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 80 1 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 81 1 0.10 0.03 -0.03 0.10 0.03 -0.02 0.01 0.00 -0.00 82 1 0.03 0.07 0.09 0.03 0.07 0.08 0.00 0.01 0.01 83 1 -0.06 -0.21 0.16 -0.06 -0.22 0.16 0.00 0.01 -0.01 84 1 0.18 -0.19 -0.08 0.18 -0.19 -0.08 -0.01 0.01 0.00 85 1 0.01 0.01 -0.01 -0.00 0.01 -0.01 -0.01 -0.02 0.02 86 6 -0.02 0.01 -0.00 -0.02 0.01 0.01 0.00 -0.00 -0.00 87 6 0.00 0.01 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 88 1 0.05 0.02 -0.03 0.03 -0.03 -0.09 0.00 0.00 0.01 89 1 -0.03 -0.04 0.09 -0.07 0.01 0.04 0.01 -0.00 0.00 90 1 -0.01 -0.11 -0.02 0.04 -0.11 0.00 -0.00 0.00 -0.00 91 6 -0.01 -0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 -0.00 92 1 0.01 -0.11 0.02 0.02 -0.18 -0.00 -0.00 0.01 0.00 93 1 0.05 0.14 0.04 0.05 0.22 0.05 -0.00 -0.02 -0.00 94 1 0.11 0.04 -0.12 0.20 0.06 -0.19 -0.02 -0.00 0.01 95 6 -0.02 0.01 -0.00 -0.02 0.01 -0.01 0.00 -0.00 0.00 96 1 0.25 -0.10 0.07 0.26 -0.10 0.07 -0.01 0.00 -0.00 97 1 0.04 0.13 0.15 0.03 0.13 0.16 -0.00 -0.01 -0.01 98 1 0.00 -0.13 -0.16 0.00 -0.13 -0.16 -0.00 0.01 0.01 220 221 222 A A A Frequencies -- 1481.5226 1481.9138 1482.6598 Red. masses -- 1.1823 1.1523 1.0992 Frc consts -- 1.5289 1.4909 1.4237 IR Inten -- 68.2012 93.4032 18.7699 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 -0.02 0.04 0.02 -0.02 -0.01 -0.01 0.01 2 1 -0.10 0.01 -0.02 -0.10 0.01 -0.01 0.06 -0.01 -0.00 3 8 -0.03 -0.02 0.01 -0.02 -0.02 0.01 0.01 0.00 -0.00 4 3 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 5 8 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 6 6 0.02 0.03 -0.01 0.02 0.03 -0.01 -0.01 -0.01 0.01 7 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 8 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 9 6 0.01 0.00 -0.01 0.01 0.01 -0.01 0.02 0.01 -0.01 10 1 -0.06 0.03 0.10 -0.08 0.04 0.13 -0.11 0.06 0.17 11 1 -0.08 -0.10 0.04 -0.09 -0.12 0.05 -0.11 -0.17 0.07 12 6 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 0.01 13 1 -0.01 0.00 -0.01 -0.02 -0.00 -0.01 0.03 0.00 -0.04 14 1 -0.00 -0.00 -0.02 -0.01 0.02 -0.03 0.00 -0.04 -0.04 15 6 0.00 -0.01 0.03 0.00 -0.01 0.02 -0.01 0.02 -0.05 16 1 0.09 0.03 -0.20 0.07 0.02 -0.16 -0.20 -0.07 0.40 17 1 -0.15 0.10 -0.13 -0.13 0.08 -0.11 0.31 -0.23 0.26 18 6 -0.01 0.01 -0.01 -0.00 0.01 -0.01 0.00 -0.01 0.00 19 1 0.05 -0.01 0.00 0.05 -0.01 0.00 -0.01 0.02 -0.00 20 1 0.01 -0.03 0.06 0.01 -0.02 0.05 -0.01 0.03 -0.02 21 6 -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 6 -0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.00 0.00 24 1 0.00 -0.02 0.01 -0.04 -0.04 0.05 0.00 0.01 -0.00 25 1 0.03 -0.01 0.02 0.01 0.04 0.06 -0.00 -0.00 -0.01 26 6 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 27 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 28 1 0.03 0.00 -0.01 -0.00 -0.02 -0.01 -0.00 0.00 0.00 29 6 0.02 -0.00 0.01 -0.02 0.00 -0.01 -0.00 -0.00 -0.00 30 1 -0.18 0.09 0.04 0.13 -0.07 -0.03 0.00 -0.00 -0.00 31 1 -0.12 -0.10 -0.12 0.09 0.08 0.09 0.00 0.00 0.00 32 6 -0.01 0.02 0.00 0.00 -0.03 0.00 0.00 0.00 -0.00 33 1 -0.02 -0.17 -0.12 0.06 0.20 0.11 -0.01 -0.02 -0.01 34 1 0.10 -0.14 0.11 -0.09 0.17 -0.14 0.01 -0.02 0.02 35 6 0.00 0.01 -0.01 -0.00 -0.01 0.00 0.00 0.00 0.00 36 1 0.02 0.00 0.00 -0.01 -0.01 -0.01 -0.00 0.00 0.00 37 6 -0.01 -0.01 -0.01 0.01 0.01 -0.00 -0.00 -0.00 0.00 38 1 0.04 -0.01 0.07 -0.01 -0.02 0.01 -0.00 0.01 -0.01 39 1 -0.03 0.06 0.05 -0.03 -0.02 0.01 0.01 -0.00 -0.01 40 6 0.04 0.00 0.01 -0.03 0.00 -0.00 0.00 -0.00 -0.00 41 1 -0.22 0.10 -0.20 0.22 -0.10 0.18 -0.01 0.01 -0.01 42 1 -0.23 -0.17 0.09 0.23 0.13 -0.10 -0.01 -0.00 0.01 43 6 -0.00 0.00 -0.01 0.01 -0.01 0.01 -0.00 0.00 -0.00 44 1 0.03 -0.02 0.01 -0.06 0.06 0.00 0.01 -0.01 -0.00 45 1 -0.01 -0.03 0.02 0.03 0.06 -0.05 -0.01 -0.01 0.01 46 6 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 47 1 0.03 -0.00 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.00 48 6 0.01 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 49 1 -0.07 -0.03 -0.01 0.02 0.04 -0.01 0.00 -0.01 0.01 50 1 -0.03 0.02 0.06 0.02 -0.01 -0.04 -0.00 -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 0.00 0.02 -0.00 0.00 -0.00 0.00 53 6 0.00 -0.02 -0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 54 6 -0.01 0.00 -0.01 0.00 -0.00 0.02 0.00 0.00 -0.00 55 1 0.11 -0.03 0.07 -0.08 0.05 -0.07 0.00 -0.01 0.01 56 1 -0.02 0.06 0.11 0.02 -0.05 -0.10 -0.00 0.00 0.01 57 6 0.00 -0.02 0.00 -0.00 0.02 -0.00 0.00 -0.00 0.00 58 1 -0.04 0.11 0.08 0.05 -0.12 -0.09 -0.01 0.02 0.01 59 1 0.01 0.10 -0.09 -0.02 -0.12 0.11 0.00 0.02 -0.01 60 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 61 1 0.01 -0.01 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.00 62 6 0.00 0.01 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 63 1 -0.00 -0.02 -0.02 -0.01 0.00 0.04 0.00 -0.00 -0.00 64 1 0.01 -0.01 -0.01 -0.02 0.03 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 -0.01 -0.00 -0.01 0.01 0.01 0.00 -0.00 -0.00 67 1 0.01 -0.00 -0.00 -0.01 0.02 0.01 0.00 -0.00 -0.00 68 6 0.00 -0.02 0.01 -0.00 0.03 -0.00 0.00 -0.01 -0.00 69 1 -0.13 0.14 -0.05 0.15 -0.15 0.05 -0.02 0.02 -0.01 70 1 0.10 0.17 0.02 -0.12 -0.19 -0.03 0.02 0.02 0.01 71 6 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 72 1 0.00 0.00 -0.01 0.00 0.02 -0.01 -0.00 -0.01 0.00 73 6 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.02 0.01 0.01 74 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.02 -0.00 75 6 -0.03 0.02 -0.01 -0.03 0.02 -0.01 -0.04 0.02 -0.01 76 6 -0.00 0.01 -0.02 -0.00 0.01 -0.02 -0.00 0.01 -0.03 77 1 0.13 -0.26 -0.01 0.13 -0.27 -0.02 0.13 -0.26 -0.02 78 1 0.27 0.07 0.06 0.29 0.07 0.07 0.29 0.07 0.07 79 1 -0.04 -0.12 0.10 -0.05 -0.14 0.11 -0.06 -0.17 0.14 80 1 0.02 0.07 0.15 0.03 0.08 0.17 0.03 0.09 0.21 81 1 0.14 0.01 -0.02 0.11 0.01 -0.02 -0.19 -0.02 0.02 82 1 0.04 0.09 0.11 0.03 0.07 0.10 -0.05 -0.11 -0.16 83 1 0.01 0.06 -0.05 0.01 0.05 -0.05 -0.04 -0.15 0.12 84 1 -0.06 0.05 0.02 -0.05 0.04 0.02 0.14 -0.13 -0.05 85 1 -0.03 -0.10 0.08 -0.02 -0.09 0.07 0.00 0.05 -0.04 86 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 87 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 88 1 0.01 -0.00 -0.02 0.01 -0.01 -0.03 -0.01 0.01 0.03 89 1 -0.01 -0.00 0.01 -0.02 0.00 0.01 0.02 -0.00 -0.01 90 1 0.01 -0.02 0.00 0.01 -0.03 0.00 -0.01 0.04 -0.00 91 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 92 1 0.00 -0.02 -0.01 0.00 -0.03 -0.02 -0.00 0.03 0.02 93 1 -0.01 0.01 0.00 -0.01 0.03 0.00 0.01 -0.03 -0.00 94 1 0.02 0.00 -0.01 0.03 0.01 -0.02 -0.04 -0.00 0.02 95 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 96 1 0.04 -0.01 0.01 0.05 -0.01 0.00 -0.06 0.01 -0.00 97 1 -0.00 0.02 0.02 -0.01 0.01 0.03 0.01 -0.02 -0.03 98 1 0.00 -0.03 -0.02 0.01 -0.04 -0.02 -0.00 0.04 0.03 223 224 225 A A A Frequencies -- 1486.7335 1489.2410 1492.1769 Red. masses -- 1.3870 1.1951 1.2754 Frc consts -- 1.8063 1.5617 1.6732 IR Inten -- 143.3819 84.1426 101.3454 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.06 -0.04 -0.05 -0.04 0.03 -0.07 -0.04 0.04 2 1 -0.20 0.02 -0.04 0.11 -0.01 0.03 0.23 -0.04 0.04 3 8 -0.06 -0.04 0.03 0.03 0.02 -0.02 0.04 0.03 -0.02 4 3 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 5 8 -0.01 -0.02 0.01 0.01 0.01 -0.00 0.01 0.01 -0.01 6 6 0.03 0.06 -0.02 -0.02 -0.03 0.01 -0.02 -0.05 0.02 7 8 0.01 -0.00 -0.01 0.01 -0.00 -0.01 0.00 0.00 -0.00 8 8 -0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 0.00 -0.01 9 6 0.00 0.01 -0.03 0.02 0.02 -0.04 0.01 0.01 -0.02 10 1 -0.06 0.05 0.22 -0.16 0.10 0.33 -0.09 0.06 0.18 11 1 -0.06 -0.20 0.09 -0.14 -0.32 0.13 -0.08 -0.18 0.07 12 6 0.04 -0.03 -0.02 0.03 -0.02 -0.01 0.01 -0.01 -0.00 13 1 -0.42 -0.02 0.20 -0.29 -0.01 0.12 -0.10 -0.00 0.03 14 1 -0.09 0.42 0.15 -0.07 0.29 0.09 -0.02 0.10 0.02 15 6 -0.00 0.02 -0.02 0.00 -0.02 0.03 -0.00 0.02 -0.02 16 1 -0.12 -0.05 0.21 0.14 0.06 -0.23 -0.10 -0.05 0.12 17 1 0.16 -0.15 0.13 -0.18 0.17 -0.15 0.11 -0.11 0.09 18 6 -0.01 -0.00 -0.01 0.03 0.01 0.02 -0.02 -0.00 -0.01 19 1 0.10 0.02 0.01 -0.32 -0.04 -0.02 0.22 -0.01 0.02 20 1 0.02 0.01 0.10 -0.06 -0.02 -0.31 0.04 0.00 0.21 21 6 -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 6 -0.00 0.01 -0.01 0.00 -0.00 0.01 0.00 -0.00 0.01 24 1 -0.01 -0.03 0.03 0.01 0.02 -0.02 0.01 0.02 -0.02 25 1 0.03 0.01 0.03 -0.02 -0.01 -0.03 -0.02 -0.01 -0.02 26 6 -0.00 -0.01 0.01 0.00 0.01 -0.01 -0.00 0.01 -0.01 27 6 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 28 1 0.02 -0.01 -0.02 -0.01 0.01 0.01 -0.02 0.01 0.02 29 6 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 30 1 -0.04 0.02 0.01 0.00 -0.00 -0.00 0.01 -0.01 -0.00 31 1 -0.02 -0.02 -0.03 -0.00 -0.00 0.00 0.01 0.00 0.01 32 6 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 33 1 0.03 0.01 -0.01 -0.02 -0.02 0.00 -0.03 -0.01 0.01 34 1 0.01 0.01 -0.01 -0.00 -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 1 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 37 6 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 38 1 0.02 -0.02 0.05 -0.00 0.01 -0.01 -0.01 0.01 -0.03 39 1 -0.04 0.02 0.03 0.01 -0.00 -0.01 0.02 -0.01 -0.02 40 6 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 41 1 0.00 -0.00 -0.01 -0.01 0.01 -0.00 -0.02 0.01 -0.01 42 1 -0.00 -0.03 -0.01 -0.01 0.01 0.01 -0.02 0.01 0.02 43 6 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 -0.00 0.00 0.01 -0.02 -0.00 45 1 0.01 0.02 -0.01 -0.00 -0.00 0.00 -0.01 -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 1 0.02 -0.01 -0.01 -0.01 0.01 0.00 -0.01 0.01 0.01 48 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 49 1 -0.03 0.01 -0.02 0.02 -0.00 0.01 0.03 -0.01 0.02 50 1 -0.01 0.01 0.00 0.01 -0.01 -0.01 0.01 -0.01 -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 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 53 6 0.00 -0.02 -0.00 -0.00 0.01 0.00 -0.01 0.02 0.00 54 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 55 1 0.03 0.02 -0.00 -0.02 -0.01 0.00 -0.03 -0.02 -0.00 56 1 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.01 0.00 -0.01 57 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 58 1 0.00 -0.02 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 59 1 -0.00 -0.02 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 60 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 61 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 62 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 63 1 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.01 -0.00 0.01 64 1 -0.01 0.01 0.00 0.00 -0.00 -0.00 -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 0.00 0.00 -0.00 -0.00 0.01 67 1 -0.00 0.01 0.00 0.00 -0.00 0.00 0.02 0.00 0.00 68 6 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 69 1 0.02 -0.01 0.01 -0.01 0.00 -0.00 -0.02 0.01 -0.01 70 1 -0.02 -0.02 -0.00 0.01 0.01 0.00 0.02 0.02 0.00 71 6 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 72 1 0.01 0.03 -0.02 -0.00 -0.01 0.01 -0.00 -0.02 0.02 73 6 -0.00 -0.01 -0.00 0.01 0.02 0.01 -0.04 -0.03 -0.02 74 6 -0.00 0.01 0.00 0.00 0.00 -0.00 0.01 -0.03 0.01 75 6 0.03 -0.01 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 76 6 -0.00 -0.00 0.02 -0.00 0.00 -0.01 -0.00 0.00 -0.01 77 1 -0.11 0.23 0.01 -0.02 0.05 -0.01 -0.02 0.04 -0.01 78 1 -0.25 -0.06 -0.07 -0.05 -0.01 -0.02 -0.04 -0.01 -0.02 79 1 0.05 0.07 -0.07 -0.00 -0.06 0.04 -0.01 -0.04 0.03 80 1 -0.00 -0.05 -0.10 0.02 0.02 0.07 0.01 0.02 0.05 81 1 0.02 0.01 -0.01 -0.16 -0.05 0.05 0.39 0.08 -0.09 82 1 0.01 0.03 0.01 -0.05 -0.12 -0.14 0.11 0.26 0.33 83 1 -0.02 -0.04 0.02 0.01 0.00 0.01 0.04 0.19 -0.15 84 1 0.03 -0.04 -0.02 0.01 0.00 0.00 -0.17 0.16 0.07 85 1 -0.06 -0.19 0.14 0.04 0.11 -0.08 0.03 0.19 -0.15 86 6 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.02 0.01 87 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 88 1 0.01 -0.00 -0.03 -0.02 0.01 0.05 0.04 -0.03 -0.11 89 1 -0.01 0.00 0.00 0.04 -0.01 -0.01 -0.09 0.01 0.03 90 1 0.02 -0.02 0.00 -0.03 0.05 -0.01 0.06 -0.10 0.01 91 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 92 1 0.00 0.00 -0.03 -0.00 0.02 0.05 0.01 -0.05 -0.11 93 1 -0.03 -0.01 -0.01 0.05 0.00 0.01 -0.09 -0.00 -0.02 94 1 0.00 -0.00 0.01 -0.03 0.01 -0.01 0.09 -0.03 0.03 95 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 96 1 0.00 0.01 -0.01 -0.04 -0.01 0.02 0.09 0.02 -0.05 97 1 -0.03 -0.01 0.00 0.04 0.01 -0.02 -0.08 -0.03 0.03 98 1 0.01 -0.03 0.01 -0.01 0.06 -0.00 0.02 -0.12 -0.01 226 227 228 A A A Frequencies -- 1493.2657 1497.6451 1499.7526 Red. masses -- 1.0775 1.0960 1.0948 Frc consts -- 1.4156 1.4483 1.4509 IR Inten -- 9.2901 1.1856 0.4103 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 2 1 0.03 -0.01 0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.00 3 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 4 3 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 5 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 7 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 8 8 -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 -0.01 0.00 0.01 0.01 -0.01 -0.02 -0.00 0.00 0.00 11 1 -0.01 -0.01 0.01 0.01 0.02 -0.01 -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 -0.03 -0.00 0.01 -0.01 -0.00 0.01 0.02 0.00 -0.01 14 1 -0.01 0.03 0.01 -0.00 0.01 0.00 0.00 -0.01 -0.01 15 6 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 16 1 -0.03 -0.02 0.03 0.00 0.00 -0.01 -0.00 -0.00 0.01 17 1 0.03 -0.04 0.02 -0.01 0.00 -0.01 0.01 -0.00 0.00 18 6 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 19 1 0.13 0.01 0.01 0.02 0.00 0.00 0.00 -0.00 0.00 20 1 0.03 0.00 0.13 0.00 0.00 0.02 0.00 -0.00 0.00 21 6 0.00 0.01 0.01 0.00 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 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.03 24 1 0.00 0.00 -0.00 0.02 0.02 -0.03 0.15 0.13 -0.19 25 1 -0.00 -0.00 -0.00 -0.01 -0.03 -0.04 -0.07 -0.15 -0.23 26 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.01 27 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 28 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 29 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.03 0.00 0.01 30 1 0.00 -0.00 -0.00 -0.04 0.02 0.01 -0.19 0.08 0.05 31 1 0.00 0.00 0.00 -0.02 -0.02 -0.02 -0.13 -0.12 -0.12 32 6 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.04 -0.01 33 1 -0.00 0.01 0.01 -0.03 -0.06 -0.03 -0.10 -0.27 -0.15 34 1 -0.00 0.01 -0.00 0.03 -0.06 0.05 0.12 -0.22 0.20 35 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 36 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 -0.01 37 6 0.00 0.00 0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.03 38 1 -0.00 0.00 -0.00 0.01 -0.01 0.04 0.07 -0.09 0.21 39 1 0.00 -0.00 -0.00 -0.03 0.02 0.03 -0.16 0.11 0.15 40 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.04 -0.01 -0.01 41 1 0.00 -0.00 0.00 0.01 -0.01 0.01 0.28 -0.12 0.26 42 1 0.00 0.00 -0.00 0.02 0.01 -0.01 0.30 0.21 -0.11 43 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.03 0.00 44 1 -0.00 0.00 -0.00 -0.02 0.02 0.01 -0.13 0.16 0.06 45 1 0.00 0.00 0.00 0.02 0.03 -0.01 0.10 0.17 -0.09 46 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 47 1 -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 -0.03 -0.00 0.01 0.00 0.00 -0.00 49 1 -0.01 -0.01 0.00 0.22 0.14 0.01 -0.03 -0.02 -0.00 50 1 -0.01 0.01 0.02 0.15 -0.12 -0.20 -0.02 0.01 0.03 51 6 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 52 1 0.00 0.00 -0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00 53 6 -0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 -0.00 54 6 0.00 -0.00 -0.00 0.02 0.01 0.03 -0.00 -0.00 -0.01 55 1 -0.01 -0.00 -0.00 -0.25 0.09 -0.16 0.05 -0.02 0.03 56 1 0.00 0.00 -0.00 0.04 -0.16 -0.26 -0.01 0.03 0.05 57 6 -0.00 -0.00 -0.00 -0.00 0.03 -0.00 0.00 -0.00 0.00 58 1 -0.00 0.01 0.01 0.07 -0.18 -0.13 -0.01 0.03 0.02 59 1 0.00 0.01 -0.01 -0.03 -0.18 0.16 0.00 0.02 -0.02 60 6 -0.00 0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 61 1 -0.00 -0.00 0.00 0.01 0.01 0.01 -0.00 0.00 -0.00 62 6 -0.00 -0.00 0.00 0.03 0.00 -0.01 -0.00 -0.00 0.00 63 1 0.01 0.01 -0.01 -0.12 -0.13 0.21 0.02 0.02 -0.03 64 1 0.02 -0.01 0.00 -0.25 0.09 -0.03 0.03 -0.01 0.00 65 6 0.00 0.00 0.00 -0.01 -0.00 -0.03 0.00 0.00 0.00 66 1 0.00 0.01 -0.02 -0.00 -0.10 0.22 0.00 0.01 -0.03 67 1 -0.02 -0.01 -0.01 0.17 0.13 0.11 -0.03 -0.01 -0.01 68 6 0.00 0.00 -0.00 0.01 -0.04 0.00 0.00 0.00 -0.00 69 1 0.02 -0.02 0.01 -0.24 0.24 -0.08 0.03 -0.03 0.01 70 1 -0.01 -0.02 -0.00 0.18 0.29 0.06 -0.03 -0.04 0.01 71 6 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 72 1 0.00 -0.00 0.00 0.01 -0.01 -0.01 0.00 -0.00 0.01 73 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 74 6 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 75 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 76 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 77 1 -0.01 0.01 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 78 1 -0.01 -0.00 -0.00 0.01 0.00 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 0.00 0.00 0.01 -0.00 0.00 0.00 81 1 0.15 0.03 -0.04 -0.01 -0.00 0.00 0.01 0.00 -0.00 82 1 0.04 0.10 0.13 -0.00 -0.00 -0.01 0.00 0.01 0.01 83 1 0.00 0.03 -0.03 -0.00 -0.01 0.01 0.00 0.01 -0.01 84 1 -0.04 0.03 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.00 85 1 -0.01 0.01 -0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 86 6 -0.01 -0.05 -0.03 -0.00 -0.00 -0.00 0.00 0.00 0.00 87 6 0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 88 1 -0.12 0.07 0.29 -0.01 0.00 0.02 0.00 -0.00 -0.00 89 1 0.20 -0.03 -0.05 0.01 -0.00 -0.00 -0.00 0.00 0.00 90 1 -0.17 0.27 -0.04 -0.01 0.02 -0.00 0.00 -0.00 0.00 91 6 -0.01 -0.01 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 92 1 -0.00 0.01 0.36 0.00 -0.00 0.03 0.00 -0.00 -0.00 93 1 0.33 0.12 0.10 0.03 0.02 0.01 -0.00 -0.00 -0.00 94 1 -0.12 0.10 -0.16 -0.00 0.01 -0.02 0.00 -0.00 0.00 95 6 -0.01 -0.02 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 96 1 -0.07 -0.11 0.19 -0.00 -0.01 0.01 0.00 0.00 -0.00 97 1 0.32 0.19 -0.02 0.02 0.01 -0.00 -0.00 -0.00 0.00 98 1 -0.08 0.32 -0.14 -0.00 0.02 -0.01 0.00 -0.00 0.00 229 230 231 A A A Frequencies -- 1502.6954 1506.6704 1601.6516 Red. masses -- 1.1272 1.1173 2.8511 Frc consts -- 1.4996 1.4944 4.3092 IR Inten -- 6.4361 9.7172 225.0732 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.01 -0.02 -0.01 0.01 -0.06 -0.04 0.04 2 1 0.08 -0.02 0.02 0.06 -0.01 0.01 0.65 -0.38 0.30 3 8 0.01 0.01 -0.01 0.01 0.01 -0.01 0.04 0.03 -0.03 4 3 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 5 8 0.00 0.01 -0.00 0.01 0.01 -0.00 -0.13 -0.15 -0.01 6 6 -0.01 -0.02 0.01 -0.01 -0.02 0.01 0.20 0.24 0.01 7 8 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 8 8 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 9 6 -0.03 -0.02 0.05 0.01 0.01 -0.01 -0.00 -0.00 -0.00 10 1 0.21 -0.13 -0.36 -0.06 0.04 0.11 0.00 -0.00 -0.00 11 1 0.16 0.37 -0.15 -0.05 -0.12 0.05 0.00 0.00 0.00 12 6 0.05 -0.03 -0.03 -0.00 0.00 0.00 -0.00 0.00 0.00 13 1 -0.42 -0.03 0.22 0.02 0.00 -0.02 0.02 -0.00 -0.01 14 1 -0.09 0.44 0.12 0.00 -0.02 -0.01 0.00 -0.02 -0.00 15 6 0.00 -0.00 0.00 0.01 -0.01 0.03 0.00 0.00 0.00 16 1 0.01 0.01 -0.01 0.11 0.04 -0.17 0.00 -0.00 -0.01 17 1 -0.01 0.01 -0.01 -0.16 0.10 -0.13 -0.01 -0.00 -0.01 18 6 -0.01 -0.00 -0.01 -0.05 -0.01 -0.05 0.00 0.00 0.00 19 1 0.09 0.01 0.01 0.55 0.07 0.03 -0.03 0.01 -0.00 20 1 0.01 0.01 0.08 0.09 0.02 0.54 -0.00 -0.00 -0.03 21 6 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 -0.01 -0.01 23 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 24 1 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 0.01 -0.00 25 1 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 26 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.02 27 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 28 1 -0.01 0.00 0.01 -0.00 0.00 0.00 -0.02 0.01 0.02 29 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 30 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 31 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 32 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 33 1 -0.01 -0.01 0.00 -0.01 -0.00 0.00 -0.04 -0.01 0.02 34 1 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -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 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 37 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 38 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 39 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 40 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 41 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 0.01 42 1 0.00 0.01 0.00 -0.00 0.01 0.00 0.02 0.04 0.01 43 6 -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 1 -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 1 -0.00 -0.01 0.01 -0.00 -0.01 0.00 -0.00 -0.01 -0.01 50 1 -0.01 0.00 0.01 -0.00 0.00 0.01 0.00 0.02 -0.01 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 0.00 0.00 0.00 0.02 0.02 -0.04 53 6 -0.00 0.01 0.00 -0.00 0.01 -0.00 -0.04 -0.02 -0.00 54 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 55 1 0.01 -0.01 0.01 0.00 -0.01 0.01 0.01 0.02 -0.01 56 1 0.00 0.01 0.01 -0.00 0.01 0.01 0.03 0.03 -0.01 57 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 58 1 -0.00 0.01 0.01 -0.00 0.01 0.00 0.01 -0.00 0.00 59 1 0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 60 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 61 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 62 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 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 0.00 0.01 -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 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 67 1 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 68 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 69 1 0.01 -0.01 0.01 0.01 -0.01 0.00 0.01 0.01 0.00 70 1 -0.01 -0.02 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.03 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 72 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.02 -0.02 73 6 0.00 0.00 0.00 0.02 0.02 0.01 0.00 0.00 0.00 74 6 -0.00 0.01 -0.00 -0.01 0.03 -0.01 -0.00 0.00 -0.00 75 6 -0.02 0.01 -0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 76 6 -0.01 0.01 -0.02 0.00 -0.00 0.00 0.00 0.00 0.00 77 1 0.08 -0.18 0.02 -0.03 0.06 -0.00 -0.00 0.00 -0.00 78 1 0.18 0.04 0.05 -0.06 -0.01 -0.02 -0.00 -0.00 -0.00 79 1 -0.02 -0.14 0.10 -0.00 0.01 -0.00 0.01 0.02 -0.01 80 1 0.04 0.06 0.15 -0.00 -0.00 -0.00 -0.01 -0.01 -0.02 81 1 -0.03 -0.00 0.01 -0.19 -0.05 0.05 -0.03 -0.01 0.01 82 1 -0.01 -0.02 -0.03 -0.05 -0.12 -0.16 -0.01 -0.01 -0.04 83 1 -0.01 -0.03 0.03 -0.07 -0.21 0.15 -0.01 -0.03 0.02 84 1 0.03 -0.03 -0.01 0.16 -0.18 -0.09 0.02 -0.02 -0.01 85 1 0.01 0.06 -0.05 -0.00 0.04 -0.03 -0.40 -0.02 0.04 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 87 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 88 1 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 89 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 90 1 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 91 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 92 1 -0.00 -0.00 -0.01 -0.00 0.01 -0.02 -0.00 -0.00 -0.01 93 1 -0.01 -0.01 -0.00 -0.02 -0.01 -0.01 -0.01 -0.00 -0.00 94 1 0.00 -0.00 0.01 -0.00 -0.01 0.01 0.01 -0.01 0.01 95 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 96 1 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.00 -0.01 97 1 -0.01 -0.01 -0.00 -0.02 -0.02 -0.00 -0.00 -0.00 0.00 98 1 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.00 -0.00 0.00 232 233 234 A A A Frequencies -- 2323.4752 2853.1350 2999.4044 Red. masses -- 11.8394 1.0805 1.0717 Frc consts -- 37.6578 5.1823 5.6806 IR Inten -- 33.5383 133.3413 95.4007 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.04 -0.00 0.00 -0.00 0.00 0.00 -0.00 2 1 0.07 -0.04 0.08 0.03 -0.01 0.00 -0.00 -0.00 -0.00 3 8 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 4 3 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 5 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 6 6 0.00 0.00 0.00 0.01 -0.04 -0.07 0.00 -0.00 -0.00 7 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 8 8 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 -0.01 -0.03 0.00 11 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 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 -0.01 -0.00 14 1 -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 -0.04 -0.02 0.06 16 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.19 0.12 -0.05 17 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.70 0.09 -0.66 18 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 19 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.03 20 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.06 -0.01 0.02 21 6 -0.15 -0.58 -0.35 0.00 0.00 0.00 -0.00 -0.00 -0.00 22 6 0.15 0.59 0.35 -0.00 -0.00 -0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 24 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 25 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 26 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 27 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 28 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 29 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 30 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 31 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 32 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 33 1 -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 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 37 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 38 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 39 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 40 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 41 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 42 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 43 6 -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 1 -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 1 0.00 -0.00 -0.00 0.00 -0.01 -0.02 0.00 -0.00 -0.00 50 1 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 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 -0.00 -0.00 0.01 -0.01 -0.02 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 6 -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 1 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 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 62 6 -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 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 69 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 70 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 71 6 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 -0.01 74 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 75 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 76 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 77 1 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 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.02 0.04 82 1 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.04 -0.00 0.02 83 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.01 84 1 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.01 -0.01 85 1 -0.02 0.01 -0.01 -0.12 0.58 0.80 -0.00 0.00 0.00 86 6 -0.02 -0.08 -0.05 -0.00 0.00 -0.00 0.00 0.00 0.00 87 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 88 1 0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 89 1 0.02 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 91 6 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 92 1 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 93 1 -0.00 0.01 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 94 1 -0.02 0.00 -0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 95 6 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 96 1 -0.01 -0.02 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 97 1 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 98 1 0.01 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 235 236 237 A A A Frequencies -- 3001.6111 3002.2228 3002.4530 Red. masses -- 1.0617 1.0619 1.0616 Frc consts -- 5.6357 5.6390 5.6385 IR Inten -- 34.3819 11.7869 33.4911 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 2 1 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 3 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 6 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 7 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 8 8 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 1 -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 1 -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 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 19 1 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 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 24 1 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.01 0.01 25 1 0.01 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 26 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 27 6 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 28 1 -0.05 0.05 -0.08 -0.00 0.00 -0.00 -0.01 0.02 -0.03 29 6 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.04 0.00 0.01 30 1 0.07 0.13 0.12 0.00 0.01 0.01 -0.16 -0.28 -0.28 31 1 0.15 -0.11 -0.08 0.01 -0.01 -0.00 -0.33 0.24 0.18 32 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 33 1 -0.01 0.01 -0.01 -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 0.01 35 6 -0.01 -0.01 0.01 0.00 0.00 -0.00 -0.01 -0.01 0.01 36 1 0.08 0.08 -0.07 -0.00 -0.00 0.00 0.08 0.08 -0.06 37 6 0.01 -0.00 -0.06 0.00 -0.00 -0.00 -0.00 -0.00 0.00 38 1 -0.46 0.34 0.25 -0.01 0.01 0.00 0.00 -0.00 -0.00 39 1 0.32 -0.31 0.46 0.01 -0.01 0.01 -0.00 0.00 -0.00 40 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 41 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 42 1 -0.01 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 43 6 -0.00 0.02 0.00 0.00 -0.00 0.00 -0.01 0.05 -0.00 44 1 -0.11 -0.10 0.08 0.00 0.00 -0.00 -0.33 -0.31 0.25 45 1 0.13 -0.10 -0.07 -0.00 0.00 0.00 0.40 -0.30 -0.22 46 6 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 47 1 -0.06 -0.10 -0.10 -0.00 -0.00 -0.00 0.07 0.12 0.11 48 6 -0.00 0.00 0.00 0.03 -0.01 -0.03 0.00 -0.00 -0.00 49 1 0.01 -0.01 -0.02 -0.17 0.30 0.38 -0.00 0.01 0.01 50 1 0.01 0.01 0.00 -0.18 -0.18 -0.06 -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 0.01 -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 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.00 -0.00 -0.00 0.02 -0.04 -0.04 0.00 -0.00 -0.00 56 1 -0.00 0.00 -0.00 -0.03 0.02 -0.01 -0.00 0.00 -0.00 57 6 0.00 -0.00 0.00 -0.00 0.04 -0.00 -0.00 0.00 -0.00 58 1 0.00 0.00 -0.01 -0.07 -0.20 0.29 -0.00 -0.00 0.00 59 1 -0.00 0.00 0.00 0.12 -0.22 -0.27 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 1 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 62 6 -0.00 0.00 -0.00 -0.04 -0.00 0.02 -0.00 -0.00 0.00 63 1 0.00 -0.00 0.00 0.36 -0.21 0.13 0.00 -0.00 0.00 64 1 -0.00 0.00 -0.00 0.09 0.23 -0.34 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 0.08 0.08 0.03 0.00 0.00 0.00 67 1 -0.00 -0.00 0.00 -0.02 -0.06 0.09 -0.00 -0.00 0.00 68 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 69 1 -0.00 -0.00 -0.00 0.02 0.02 0.01 0.00 0.00 0.00 70 1 0.01 -0.00 0.00 -0.02 0.01 -0.01 -0.00 -0.00 -0.00 71 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 72 1 -0.00 0.00 0.00 -0.03 0.06 0.07 -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 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 75 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 76 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 77 1 -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 1 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 0.01 -0.00 0.00 0.00 86 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 87 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 88 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 89 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 90 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 91 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 92 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 93 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 94 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 95 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 96 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 97 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 98 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 238 239 240 A A A Frequencies -- 3003.0637 3003.3459 3003.6067 Red. masses -- 1.0633 1.0622 1.0657 Frc consts -- 5.6500 5.6452 5.6647 IR Inten -- 57.6028 54.7981 28.4927 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 2 1 -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 3 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 6 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 7 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 8 8 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 1 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 1 -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 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 18 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 19 1 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 6 -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 6 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 -0.02 -0.02 25 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.01 26 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 27 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.02 28 1 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.15 0.15 -0.22 29 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.04 -0.01 -0.01 30 1 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.18 0.31 0.30 31 1 -0.00 0.00 0.00 0.01 -0.01 -0.00 0.34 -0.25 -0.18 32 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 34 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 35 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 36 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.15 -0.15 0.12 37 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.02 38 1 0.01 -0.01 -0.01 0.01 -0.00 -0.00 0.15 -0.11 -0.08 39 1 -0.01 0.01 -0.01 -0.00 0.00 -0.01 -0.11 0.11 -0.17 40 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 41 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 42 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 43 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.04 -0.00 44 1 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.23 -0.22 0.17 45 1 0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.27 -0.20 -0.14 46 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.15 0.15 48 6 -0.03 0.01 0.03 -0.03 0.01 0.02 0.00 -0.00 -0.00 49 1 0.16 -0.28 -0.36 0.15 -0.26 -0.33 -0.00 0.01 0.01 50 1 0.16 0.16 0.06 0.16 0.16 0.05 -0.01 -0.01 -0.00 51 6 0.01 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 52 1 -0.11 0.06 -0.04 -0.10 0.06 -0.03 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 6 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 55 1 -0.02 0.02 0.03 -0.03 0.06 0.07 0.00 -0.00 -0.00 56 1 0.01 -0.01 0.00 0.03 -0.02 0.01 0.00 -0.00 0.00 57 6 0.00 -0.02 0.00 -0.00 0.04 -0.00 0.00 -0.00 0.00 58 1 0.04 0.11 -0.16 -0.08 -0.23 0.34 0.00 0.00 -0.01 59 1 -0.07 0.13 0.16 0.13 -0.24 -0.30 -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 1 -0.15 -0.14 -0.05 0.06 0.06 0.02 0.00 0.00 0.00 62 6 -0.04 -0.00 0.02 -0.01 -0.00 0.00 0.00 0.00 -0.00 63 1 0.39 -0.23 0.14 0.08 -0.04 0.03 -0.01 0.00 -0.00 64 1 0.10 0.25 -0.37 0.02 0.05 -0.07 -0.00 -0.01 0.01 65 6 -0.01 -0.00 -0.02 0.02 0.00 0.04 -0.00 -0.00 -0.00 66 1 0.16 0.16 0.05 -0.29 -0.27 -0.09 0.01 0.01 0.00 67 1 -0.05 -0.14 0.20 0.08 0.23 -0.34 -0.00 -0.01 0.01 68 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 69 1 -0.02 -0.02 -0.00 -0.01 -0.01 -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 6 0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.00 0.00 72 1 -0.03 0.04 0.05 -0.05 0.09 0.11 0.00 -0.00 -0.01 73 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 74 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 75 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 76 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 77 1 -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 1 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 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 86 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 87 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 88 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 90 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 91 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 92 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 93 1 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 94 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 95 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 96 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 97 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 98 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 241 242 243 A A A Frequencies -- 3004.6896 3006.9373 3009.7479 Red. masses -- 1.0664 1.0715 1.0731 Frc consts -- 5.6727 5.7081 5.7272 IR Inten -- 22.0703 41.1757 139.3711 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 2 1 -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 3 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 6 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 8 8 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 -0.02 -0.05 0.02 -0.01 -0.04 0.02 10 1 -0.00 -0.00 0.00 0.18 0.75 -0.10 0.14 0.55 -0.07 11 1 -0.00 0.00 0.00 0.04 -0.11 -0.15 0.03 -0.07 -0.10 12 6 -0.00 0.00 0.00 -0.01 0.04 0.00 0.01 -0.06 -0.01 13 1 -0.00 -0.00 -0.00 -0.01 -0.57 -0.02 0.01 0.78 0.04 14 1 0.00 0.00 -0.00 0.12 0.06 -0.03 -0.15 -0.07 0.04 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 1 0.00 0.00 -0.00 0.01 0.00 -0.01 0.02 0.00 -0.02 18 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 19 1 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 -0.01 -0.00 0.00 21 6 -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 6 -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 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 26 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 27 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 28 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 29 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 30 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 31 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 32 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 33 1 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 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 37 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 38 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 39 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 40 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 41 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 42 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 43 6 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 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 48 6 -0.01 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 49 1 0.07 -0.12 -0.16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 50 1 0.07 0.07 0.02 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 -0.30 0.17 -0.11 -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 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 55 1 -0.02 0.04 0.05 -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 0.00 -0.00 0.00 57 6 -0.00 0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 58 1 -0.06 -0.17 0.25 -0.00 -0.00 0.00 -0.00 -0.00 0.00 59 1 0.11 -0.20 -0.25 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 1 0.13 0.13 0.04 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.02 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 63 1 -0.19 0.11 -0.07 -0.00 0.00 -0.00 -0.00 0.00 -0.00 64 1 -0.04 -0.11 0.16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 65 6 -0.02 -0.01 -0.04 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 66 1 0.32 0.31 0.10 0.00 0.00 0.00 0.00 0.00 0.00 67 1 -0.09 -0.25 0.36 -0.00 -0.00 0.00 0.00 0.00 -0.00 68 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 69 1 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 70 1 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 71 6 -0.01 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 72 1 0.08 -0.14 -0.18 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 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 75 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 77 1 0.00 0.00 0.00 -0.04 -0.02 -0.01 -0.04 -0.02 -0.01 78 1 -0.00 0.00 0.00 0.01 -0.03 -0.00 0.00 -0.01 -0.00 79 1 0.00 0.00 0.00 0.01 0.02 0.02 -0.02 -0.04 -0.05 80 1 -0.00 -0.00 0.00 0.01 0.02 -0.01 -0.00 -0.01 0.01 81 1 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 -0.00 -0.00 86 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 88 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 91 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 92 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 93 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 94 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 95 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 96 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 97 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 98 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 244 245 246 A A A Frequencies -- 3011.7293 3012.9660 3013.6489 Red. masses -- 1.0357 1.0365 1.0653 Frc consts -- 5.5349 5.5437 5.7006 IR Inten -- 28.8716 41.2775 25.7071 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 1 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 3 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 5 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 6 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 7 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 8 8 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 -0.01 0.00 11 1 -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 -0.01 -0.00 14 1 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 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 19 1 -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 6 -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 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.06 24 1 0.00 0.00 0.00 0.01 0.02 0.02 0.30 0.51 0.49 25 1 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.31 -0.29 0.23 26 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 27 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.02 0.02 28 1 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.18 0.18 -0.28 29 6 -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 -0.02 -0.03 -0.03 31 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.01 32 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 33 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.03 -0.02 0.04 34 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.04 -0.07 -0.07 35 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 36 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.03 0.03 -0.03 37 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 38 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 39 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 40 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 41 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 0.02 -0.02 42 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.02 43 6 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 0.03 0.03 -0.02 45 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.03 0.02 0.02 46 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 -0.02 48 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 49 1 -0.00 0.01 0.01 0.01 -0.01 -0.02 -0.00 0.00 0.00 50 1 -0.00 -0.00 -0.00 0.01 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 -0.00 0.00 -0.01 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 6 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 55 1 -0.02 0.03 0.04 0.04 -0.07 -0.09 -0.00 0.01 0.01 56 1 0.02 -0.01 0.01 -0.04 0.02 -0.02 0.01 -0.00 0.00 57 6 -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 1 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 1 -0.01 -0.01 -0.00 0.03 0.03 0.01 -0.00 -0.00 -0.00 62 6 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 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 69 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 70 1 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.01 -0.01 0.00 71 6 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 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 75 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 76 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 77 1 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 1 -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 -0.00 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 0.00 0.00 86 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 87 6 -0.04 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 88 1 0.25 -0.36 0.20 0.02 -0.02 0.01 -0.00 0.00 -0.00 89 1 0.11 0.48 0.27 0.01 0.03 0.02 -0.00 -0.00 -0.00 90 1 0.13 0.04 -0.46 0.01 0.00 -0.03 -0.00 -0.00 0.00 91 6 -0.01 0.02 -0.01 0.02 -0.03 0.01 -0.00 0.00 -0.00 92 1 0.19 0.04 -0.01 -0.37 -0.07 0.01 0.01 0.00 -0.00 93 1 -0.05 -0.02 0.18 0.10 0.03 -0.35 -0.00 -0.00 0.01 94 1 -0.04 -0.20 -0.11 0.09 0.39 0.22 -0.00 -0.01 -0.01 95 6 -0.00 0.00 0.01 -0.01 0.00 0.03 0.00 -0.00 -0.00 96 1 -0.04 -0.17 -0.09 -0.09 -0.39 -0.22 0.00 0.02 0.01 97 1 -0.08 0.12 -0.07 -0.19 0.29 -0.17 0.01 -0.01 0.01 98 1 0.15 0.03 -0.01 0.36 0.07 -0.02 -0.02 -0.00 0.00 247 248 249 A A A Frequencies -- 3018.0975 3019.3836 3024.0640 Red. masses -- 1.0606 1.0439 1.0803 Frc consts -- 5.6920 5.6073 5.8206 IR Inten -- 23.7560 52.8519 78.6642 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 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 3 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 5 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 6 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 7 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 8 8 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 1 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 0.01 0.00 14 1 -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 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 18 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 19 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 20 1 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 21 6 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 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 24 1 -0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.00 -0.01 -0.01 25 1 0.00 0.00 -0.00 0.01 0.01 -0.01 0.02 0.02 -0.01 26 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 27 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 28 1 0.00 -0.00 0.01 0.00 -0.00 0.00 0.04 -0.05 0.07 29 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 30 1 0.00 0.01 0.01 0.00 0.00 0.00 0.05 0.08 0.08 31 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.07 -0.05 -0.04 32 6 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.03 0.00 33 1 0.03 -0.03 0.05 0.01 -0.01 0.02 0.11 -0.10 0.16 34 1 -0.02 -0.04 -0.04 -0.01 -0.01 -0.01 -0.13 -0.23 -0.22 35 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.03 0.03 36 1 0.03 0.03 -0.03 0.01 0.01 -0.01 0.39 0.38 -0.30 37 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 38 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 39 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 40 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 0.00 41 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.07 -0.06 0.05 42 1 -0.01 0.01 -0.01 -0.00 0.00 -0.01 -0.06 0.06 -0.09 43 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 44 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.05 0.05 -0.04 45 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.06 0.04 0.03 46 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.03 -0.03 47 1 0.00 0.01 0.01 0.01 0.01 0.01 0.23 0.39 0.38 48 6 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 49 1 -0.03 0.05 0.06 -0.01 0.02 0.03 0.00 -0.00 -0.00 50 1 -0.04 -0.04 -0.01 -0.02 -0.02 -0.01 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 0.04 -0.02 0.01 0.02 -0.01 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 6 -0.00 -0.02 -0.05 -0.00 -0.01 -0.03 -0.00 0.00 0.00 55 1 -0.24 0.41 0.51 -0.12 0.22 0.27 0.02 -0.04 -0.05 56 1 0.27 -0.15 0.10 0.15 -0.08 0.05 -0.01 0.00 -0.00 57 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 58 1 -0.00 -0.01 0.01 -0.00 -0.01 0.01 0.00 0.00 -0.00 59 1 0.02 -0.03 -0.04 0.01 -0.02 -0.02 -0.00 0.01 0.01 60 6 0.02 0.02 0.01 0.01 0.01 0.00 -0.00 -0.00 -0.00 61 1 -0.24 -0.23 -0.08 -0.14 -0.14 -0.05 0.04 0.04 0.01 62 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 63 1 -0.04 0.02 -0.01 -0.02 0.01 -0.01 0.00 -0.00 0.00 64 1 -0.01 -0.02 0.03 -0.00 -0.01 0.02 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 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 68 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 69 1 0.03 0.02 0.01 0.02 0.01 0.00 -0.02 -0.01 -0.00 70 1 -0.03 0.02 -0.01 -0.02 0.01 -0.01 0.02 -0.01 0.01 71 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 72 1 0.01 -0.02 -0.03 0.01 -0.01 -0.02 -0.01 0.02 0.03 73 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 75 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 76 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 77 1 -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 1 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 82 1 0.00 0.00 -0.00 -0.01 -0.00 0.01 -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 0.01 0.02 -0.00 0.01 0.01 0.00 -0.00 -0.00 86 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 87 6 0.01 0.00 0.00 -0.02 -0.01 -0.00 -0.00 -0.00 0.00 88 1 -0.07 0.11 -0.06 0.11 -0.16 0.09 0.00 -0.00 0.00 89 1 -0.03 -0.14 -0.08 0.05 0.21 0.12 0.00 0.00 0.00 90 1 -0.04 -0.01 0.14 0.06 0.02 -0.20 0.00 0.00 -0.00 91 6 -0.00 0.01 -0.00 0.01 -0.03 0.01 -0.00 0.00 0.00 92 1 0.09 0.02 -0.00 -0.32 -0.06 0.01 0.00 0.00 -0.00 93 1 -0.03 -0.01 0.11 0.08 0.03 -0.29 -0.00 -0.00 0.00 94 1 -0.02 -0.09 -0.05 0.07 0.34 0.19 -0.00 -0.00 -0.00 95 6 -0.00 0.00 0.02 0.00 -0.00 -0.03 0.00 0.00 -0.00 96 1 -0.05 -0.21 -0.12 0.07 0.29 0.17 0.00 0.00 0.00 97 1 -0.11 0.16 -0.09 0.15 -0.22 0.13 0.00 -0.00 0.00 98 1 0.20 0.04 -0.01 -0.27 -0.05 0.01 -0.00 -0.00 0.00 250 251 252 A A A Frequencies -- 3024.5849 3025.5077 3026.3501 Red. masses -- 1.0704 1.0795 1.0823 Frc consts -- 5.7691 5.8217 5.8401 IR Inten -- 87.1649 30.9387 239.1773 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 1 -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 3 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 5 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 7 8 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 8 8 -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 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 1 -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 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 14 1 -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 1 0.05 0.00 -0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 18 6 -0.07 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 19 1 -0.05 0.01 0.27 0.00 -0.00 -0.01 -0.00 0.00 0.00 20 1 0.90 0.14 -0.22 -0.02 -0.00 0.00 0.01 0.00 -0.00 21 6 -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 6 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.01 24 1 -0.00 -0.00 -0.00 -0.07 -0.12 -0.12 0.06 0.10 0.10 25 1 0.00 0.00 -0.00 0.07 0.06 -0.05 -0.06 -0.05 0.04 26 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 27 6 0.00 -0.00 0.00 0.01 -0.01 0.02 -0.01 0.01 -0.02 28 1 -0.00 0.00 -0.00 -0.14 0.14 -0.21 0.15 -0.15 0.23 29 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 31 1 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.01 -0.01 -0.01 32 6 0.00 0.00 0.00 0.00 0.02 0.00 -0.00 -0.01 -0.00 33 1 0.00 -0.00 0.01 0.08 -0.08 0.12 -0.03 0.03 -0.05 34 1 -0.00 -0.01 -0.01 -0.10 -0.16 -0.16 0.05 0.09 0.09 35 6 -0.00 -0.00 0.00 -0.02 -0.02 0.01 0.02 0.02 -0.01 36 1 0.01 0.01 -0.01 0.21 0.20 -0.16 -0.19 -0.18 0.14 37 6 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.01 38 1 0.00 -0.00 -0.00 0.09 -0.07 -0.05 -0.06 0.04 0.03 39 1 -0.00 0.00 -0.00 -0.07 0.07 -0.11 0.05 -0.05 0.08 40 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 41 1 0.00 0.00 -0.00 0.06 0.06 -0.05 -0.02 -0.02 0.01 42 1 0.00 -0.00 0.00 0.06 -0.06 0.09 -0.00 0.01 -0.01 43 6 -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 -0.03 0.02 0.00 0.00 -0.00 45 1 0.00 -0.00 -0.00 0.03 -0.02 -0.02 0.00 -0.00 -0.00 46 6 0.00 0.00 0.00 0.02 0.03 0.03 -0.01 -0.02 -0.02 47 1 -0.01 -0.01 -0.01 -0.20 -0.33 -0.32 0.12 0.20 0.19 48 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 49 1 -0.00 0.00 0.00 -0.02 0.03 0.04 -0.03 0.06 0.07 50 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 51 6 0.00 -0.00 0.00 0.01 -0.01 0.00 0.02 -0.01 0.01 52 1 -0.01 0.00 -0.00 -0.13 0.07 -0.04 -0.28 0.16 -0.10 53 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 54 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 55 1 -0.00 0.00 0.00 -0.01 0.01 0.01 -0.03 0.05 0.06 56 1 0.00 -0.00 0.00 0.02 -0.01 0.01 0.02 -0.01 0.01 57 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 58 1 0.00 0.00 -0.00 0.01 0.02 -0.02 0.01 0.03 -0.05 59 1 -0.00 0.00 0.00 -0.01 0.02 0.02 -0.02 0.03 0.04 60 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 61 1 -0.00 -0.00 -0.00 0.04 0.04 0.01 0.01 0.00 0.00 62 6 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.01 -0.00 -0.00 63 1 -0.00 0.00 -0.00 -0.06 0.03 -0.02 -0.09 0.05 -0.03 64 1 0.00 0.00 -0.00 -0.01 -0.03 0.04 -0.02 -0.04 0.06 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 0.04 0.04 0.01 0.04 0.03 0.01 67 1 0.00 0.00 -0.00 -0.01 -0.03 0.04 -0.01 -0.02 0.03 68 6 -0.00 0.00 -0.00 -0.00 0.02 -0.00 -0.00 0.02 -0.00 69 1 0.00 0.00 -0.00 -0.14 -0.13 -0.04 -0.14 -0.13 -0.04 70 1 0.00 -0.00 0.00 0.17 -0.09 0.06 0.15 -0.08 0.05 71 6 -0.00 0.00 0.00 0.01 -0.02 -0.03 0.02 -0.03 -0.04 72 1 0.00 -0.00 -0.00 -0.15 0.28 0.35 -0.21 0.38 0.47 73 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 74 6 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 75 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 76 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 77 1 -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 -0.00 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 1 -0.00 0.01 0.02 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 -0.11 0.07 0.07 0.00 -0.00 -0.00 -0.00 0.00 0.00 84 1 0.02 0.02 -0.03 -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 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 87 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 88 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 89 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 90 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 91 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 92 1 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 93 1 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 94 1 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 95 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 96 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 97 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 98 1 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 253 254 255 A A A Frequencies -- 3028.4707 3030.2127 3034.1442 Red. masses -- 1.0834 1.0780 1.0765 Frc consts -- 5.8544 5.8318 5.8389 IR Inten -- 242.6102 203.4075 104.8053 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 2 1 -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 3 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 6 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 7 8 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 8 8 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 1 -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 1 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 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 18 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 1 0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 21 6 -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 6 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 -0.00 -0.00 -0.00 24 1 0.02 0.04 0.04 0.08 0.14 0.13 0.01 0.02 0.02 25 1 -0.02 -0.02 0.02 -0.06 -0.06 0.05 -0.01 -0.00 0.00 26 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 27 6 -0.01 0.01 -0.01 -0.03 0.03 -0.04 -0.00 0.00 -0.00 28 1 0.09 -0.09 0.13 0.31 -0.31 0.47 0.03 -0.03 0.05 29 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 30 1 0.01 0.01 0.01 0.05 0.08 0.08 0.01 0.01 0.01 31 1 0.02 -0.01 -0.01 0.08 -0.05 -0.04 0.00 -0.00 -0.00 32 6 -0.00 0.01 0.00 0.00 0.03 0.01 0.00 0.01 0.00 33 1 0.03 -0.03 0.04 0.12 -0.12 0.18 0.03 -0.03 0.04 34 1 -0.02 -0.04 -0.04 -0.16 -0.28 -0.27 -0.05 -0.09 -0.09 35 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 36 1 -0.05 -0.05 0.04 -0.05 -0.04 0.03 -0.02 -0.02 0.02 37 6 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 38 1 -0.00 0.00 0.00 0.02 -0.01 -0.01 -0.01 0.01 0.00 39 1 0.00 -0.00 0.01 -0.03 0.03 -0.05 -0.01 0.01 -0.02 40 6 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 41 1 0.01 0.01 -0.01 0.06 0.06 -0.05 -0.02 -0.02 0.02 42 1 0.02 -0.02 0.03 0.05 -0.05 0.08 -0.05 0.04 -0.06 43 6 -0.00 0.00 -0.00 -0.00 0.02 -0.00 -0.00 0.00 -0.00 44 1 -0.02 -0.02 0.02 -0.11 -0.10 0.08 -0.02 -0.02 0.01 45 1 0.03 -0.02 -0.02 0.13 -0.10 -0.07 0.03 -0.02 -0.01 46 6 0.00 0.00 0.00 0.01 0.02 0.02 0.00 0.01 0.01 47 1 -0.01 -0.01 -0.01 -0.11 -0.19 -0.18 -0.04 -0.06 -0.06 48 6 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.01 49 1 0.05 -0.08 -0.10 -0.00 0.01 0.01 -0.03 0.05 0.07 50 1 0.03 0.03 0.01 -0.00 -0.00 -0.00 -0.03 -0.03 -0.01 51 6 -0.05 0.03 -0.02 0.00 -0.00 0.00 0.03 -0.01 0.01 52 1 0.59 -0.33 0.20 -0.05 0.03 -0.02 -0.31 0.17 -0.11 53 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 54 6 0.00 -0.01 -0.02 -0.00 0.01 0.01 0.00 -0.01 -0.02 55 1 -0.07 0.12 0.15 0.04 -0.08 -0.10 -0.08 0.14 0.18 56 1 0.06 -0.04 0.02 -0.02 0.01 -0.01 0.08 -0.04 0.03 57 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.00 58 1 -0.01 -0.02 0.03 -0.00 -0.01 0.02 0.04 0.11 -0.15 59 1 0.01 -0.03 -0.04 0.01 -0.01 -0.01 -0.06 0.10 0.12 60 6 -0.03 -0.03 -0.01 0.01 0.01 0.00 -0.04 -0.03 -0.01 61 1 0.35 0.34 0.11 -0.13 -0.13 -0.04 0.43 0.40 0.14 62 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 63 1 0.04 -0.02 0.01 0.00 0.00 0.00 0.12 -0.07 0.04 64 1 0.01 0.02 -0.04 -0.00 -0.00 0.00 0.02 0.04 -0.06 65 6 -0.01 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 66 1 0.11 0.11 0.04 -0.03 -0.03 -0.01 -0.06 -0.06 -0.02 67 1 -0.03 -0.08 0.12 0.01 0.02 -0.03 0.01 0.03 -0.05 68 6 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.04 0.00 69 1 -0.08 -0.08 -0.03 -0.01 -0.01 -0.00 0.27 0.25 0.08 70 1 0.10 -0.06 0.03 0.04 -0.03 0.01 -0.28 0.16 -0.10 71 6 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.00 0.00 0.00 72 1 -0.06 0.10 0.13 0.06 -0.10 -0.13 0.00 -0.01 -0.00 73 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 75 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 76 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 77 1 -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 0.01 -0.00 81 1 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 0.00 0.01 86 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 87 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 88 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 91 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 92 1 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 93 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 94 1 0.00 0.01 0.01 -0.00 -0.01 -0.00 0.00 0.01 0.01 95 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 96 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 97 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 98 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 256 257 258 A A A Frequencies -- 3037.8601 3042.4102 3044.6462 Red. masses -- 1.0731 1.0726 1.1062 Frc consts -- 5.8346 5.8498 6.0417 IR Inten -- 115.8296 15.7313 48.0156 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 2 1 -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 3 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 7 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 8 8 -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 1 -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 1 0.01 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 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 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 6 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 6 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 24 1 0.05 0.09 0.09 -0.02 -0.03 -0.03 0.01 0.02 0.02 25 1 -0.06 -0.05 0.04 0.01 0.01 -0.00 -0.01 -0.00 0.00 26 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 27 6 -0.01 0.01 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 28 1 0.13 -0.13 0.20 -0.03 0.03 -0.04 0.01 -0.01 0.01 29 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 30 1 0.04 0.07 0.07 -0.01 -0.01 -0.01 0.08 0.14 0.13 31 1 0.16 -0.11 -0.08 -0.02 0.01 0.01 -0.12 0.09 0.07 32 6 -0.01 -0.04 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 33 1 -0.15 0.15 -0.22 0.02 -0.02 0.02 -0.02 0.02 -0.03 34 1 0.21 0.37 0.35 0.00 0.00 0.00 0.00 0.01 0.01 35 6 -0.03 -0.03 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 36 1 0.32 0.31 -0.25 -0.03 -0.03 0.03 0.03 0.03 -0.02 37 6 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.07 0.06 -0.01 38 1 0.05 -0.04 -0.03 -0.02 0.02 0.01 0.49 -0.36 -0.29 39 1 -0.07 0.07 -0.11 0.02 -0.02 0.03 0.30 -0.30 0.46 40 6 -0.02 -0.00 -0.01 -0.02 0.00 -0.01 0.00 -0.00 0.00 41 1 0.14 0.13 -0.11 0.09 0.08 -0.07 -0.00 -0.00 0.00 42 1 0.14 -0.13 0.19 0.12 -0.11 0.16 -0.02 0.02 -0.02 43 6 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.02 0.00 -0.01 44 1 -0.05 -0.05 0.04 0.01 0.01 -0.00 -0.12 -0.12 0.09 45 1 0.05 -0.04 -0.03 -0.04 0.03 0.02 -0.11 0.08 0.06 46 6 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 47 1 -0.04 -0.06 -0.05 0.04 0.08 0.07 -0.01 -0.03 -0.02 48 6 0.00 0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 49 1 -0.00 0.00 0.01 -0.05 0.08 0.10 -0.00 0.00 0.00 50 1 -0.01 -0.01 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 51 6 0.00 -0.00 0.00 0.02 -0.01 0.00 0.00 -0.00 0.00 52 1 -0.02 0.01 -0.01 -0.18 0.10 -0.06 -0.01 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 6 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 55 1 -0.02 0.04 0.05 -0.06 0.10 0.13 -0.00 0.01 0.01 56 1 -0.01 0.00 -0.00 0.03 -0.02 0.01 -0.00 0.00 -0.00 57 6 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 58 1 0.00 0.01 -0.02 0.02 0.07 -0.10 0.01 0.01 -0.02 59 1 -0.00 0.01 0.01 -0.02 0.04 0.05 0.01 -0.01 -0.01 60 6 -0.00 -0.00 -0.00 -0.02 -0.02 -0.01 -0.00 -0.00 -0.00 61 1 0.04 0.03 0.01 0.18 0.17 0.06 0.01 0.01 0.00 62 6 -0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.00 0.00 -0.00 63 1 0.01 -0.01 0.01 0.11 -0.06 0.04 0.04 -0.02 0.01 64 1 0.00 0.00 -0.00 0.03 0.08 -0.11 -0.01 -0.03 0.04 65 6 0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 66 1 -0.01 -0.01 -0.00 -0.07 -0.06 -0.02 -0.00 -0.00 -0.00 67 1 0.00 0.00 -0.00 0.03 0.09 -0.14 0.00 0.00 -0.00 68 6 -0.00 -0.00 0.00 -0.00 0.05 -0.00 -0.00 -0.00 -0.00 69 1 0.04 0.04 0.01 -0.35 -0.33 -0.10 0.00 0.00 0.00 70 1 -0.03 0.02 -0.01 0.38 -0.22 0.13 0.00 -0.00 0.00 71 6 -0.00 0.00 0.00 -0.01 0.02 0.03 -0.00 0.00 0.00 72 1 0.00 -0.00 -0.00 0.14 -0.25 -0.32 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 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 75 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 76 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 77 1 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 -0.01 0.00 0.00 0.00 -0.00 81 1 -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 0.01 0.01 -0.00 0.00 0.00 86 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 87 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 88 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 91 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 92 1 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 93 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 94 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 95 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 96 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 97 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 98 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 259 260 261 A A A Frequencies -- 3045.8280 3045.8696 3046.5643 Red. masses -- 1.1064 1.1062 1.1065 Frc consts -- 6.0476 6.0466 6.0507 IR Inten -- 30.7583 33.1749 29.5527 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 1 -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 3 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 5 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 7 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 8 8 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 1 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 1 -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 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 18 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 19 1 -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 6 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 6 -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 1 0.00 0.00 -0.00 -0.03 -0.03 0.02 -0.00 -0.00 0.00 26 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 27 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 28 1 -0.00 0.00 -0.00 0.01 -0.01 0.01 0.00 -0.00 0.00 29 6 -0.00 0.01 0.00 0.01 -0.05 -0.04 -0.00 0.00 0.00 30 1 -0.02 -0.04 -0.04 0.20 0.31 0.31 -0.00 -0.01 -0.01 31 1 0.04 -0.03 -0.02 -0.33 0.24 0.17 0.01 -0.01 -0.01 32 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 33 1 0.00 -0.00 0.01 -0.02 0.02 -0.03 -0.00 0.00 -0.00 34 1 -0.00 -0.00 -0.00 0.02 0.04 0.04 0.01 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 1 -0.00 -0.00 0.00 0.02 0.02 -0.01 0.01 0.00 -0.00 37 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 38 1 -0.03 0.02 0.02 0.01 -0.00 -0.00 0.01 -0.01 -0.00 39 1 -0.02 0.02 -0.03 -0.01 0.00 -0.01 0.00 -0.00 0.00 40 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 41 1 -0.01 -0.01 0.00 -0.02 -0.02 0.02 -0.02 -0.02 0.01 42 1 -0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.02 0.02 -0.02 43 6 0.00 -0.00 -0.00 -0.06 -0.00 0.04 -0.00 0.00 0.00 44 1 -0.01 -0.01 0.00 0.33 0.33 -0.26 0.01 0.01 -0.01 45 1 -0.01 0.01 0.00 0.37 -0.29 -0.20 0.02 -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 1 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 48 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 49 1 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.01 -0.01 -0.01 50 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.04 -0.04 -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 -0.00 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 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 55 1 0.00 -0.01 -0.01 -0.00 0.01 0.01 -0.01 0.01 0.02 56 1 -0.03 0.02 -0.01 -0.01 0.00 -0.00 0.01 -0.01 0.00 57 6 -0.01 0.00 0.04 -0.00 -0.00 0.00 0.02 -0.00 -0.06 58 1 0.07 0.19 -0.26 0.01 0.02 -0.03 -0.09 -0.27 0.39 59 1 0.11 -0.22 -0.25 0.01 -0.02 -0.02 -0.16 0.29 0.35 60 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 61 1 -0.02 -0.02 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 62 6 -0.03 0.05 -0.06 -0.00 0.00 -0.00 -0.01 0.02 -0.02 63 1 0.49 -0.27 0.17 0.03 -0.02 0.01 0.16 -0.09 0.05 64 1 -0.14 -0.34 0.50 -0.01 -0.02 0.03 -0.05 -0.11 0.16 65 6 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.04 -0.05 0.02 66 1 0.08 0.07 0.03 0.00 0.00 0.00 0.34 0.32 0.12 67 1 0.02 0.05 -0.07 0.00 0.01 -0.01 0.09 0.25 -0.38 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 -0.02 -0.02 -0.01 -0.02 -0.02 -0.01 -0.01 -0.01 -0.01 70 1 -0.00 0.00 0.00 0.02 -0.01 0.01 -0.01 0.01 -0.00 71 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 72 1 -0.01 0.01 0.02 0.00 -0.01 -0.01 0.00 -0.00 -0.01 73 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 74 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 75 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 76 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 77 1 -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 1 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 0.00 0.00 86 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 87 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 88 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 89 1 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 90 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 91 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 92 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 93 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 94 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 95 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 96 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 97 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 98 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 262 263 264 A A A Frequencies -- 3047.6989 3048.9840 3049.6703 Red. masses -- 1.0978 1.1024 1.0763 Frc consts -- 6.0081 6.0383 5.8978 IR Inten -- 148.6019 130.5279 73.4284 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 2 1 -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 3 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 7 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 8 8 -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 1 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 1 -0.01 -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 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 17 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 19 1 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 6 -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 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 24 1 0.01 0.02 0.02 -0.01 -0.03 -0.03 -0.04 -0.07 -0.07 25 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 26 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 27 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 28 1 0.02 -0.02 0.03 -0.02 0.02 -0.03 -0.04 0.04 -0.06 29 6 -0.02 0.04 0.04 -0.00 0.01 0.01 -0.00 0.02 0.01 30 1 -0.17 -0.28 -0.27 -0.04 -0.06 -0.06 -0.08 -0.13 -0.13 31 1 0.36 -0.26 -0.19 0.04 -0.03 -0.02 0.09 -0.07 -0.05 32 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 33 1 -0.00 0.00 -0.00 0.01 -0.01 0.02 0.02 -0.02 0.04 34 1 0.02 0.04 0.04 -0.02 -0.04 -0.03 -0.07 -0.12 -0.11 35 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 36 1 0.03 0.03 -0.02 -0.03 -0.03 0.02 -0.07 -0.07 0.05 37 6 -0.02 0.02 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 38 1 0.19 -0.14 -0.11 0.02 -0.01 -0.01 0.06 -0.04 -0.03 39 1 0.08 -0.08 0.12 0.03 -0.03 0.05 0.09 -0.10 0.14 40 6 0.03 0.00 0.01 -0.02 -0.00 -0.01 -0.05 -0.00 -0.01 41 1 -0.15 -0.15 0.12 0.10 0.09 -0.08 0.28 0.27 -0.23 42 1 -0.15 0.14 -0.21 0.10 -0.09 0.14 0.28 -0.26 0.40 43 6 -0.04 0.00 0.03 -0.01 -0.00 0.01 -0.02 -0.01 0.01 44 1 0.22 0.21 -0.16 0.07 0.07 -0.05 0.16 0.16 -0.12 45 1 0.30 -0.23 -0.16 0.05 -0.04 -0.03 0.10 -0.08 -0.05 46 6 0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 47 1 -0.04 -0.08 -0.07 0.03 0.05 0.05 0.08 0.14 0.13 48 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 49 1 -0.01 0.01 0.02 -0.01 0.01 0.02 0.02 -0.03 -0.04 50 1 0.01 0.01 0.00 0.01 0.01 0.00 -0.03 -0.03 -0.01 51 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 52 1 -0.02 0.01 -0.01 -0.00 -0.00 0.00 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 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 55 1 -0.01 0.01 0.01 -0.00 0.01 0.01 0.01 -0.02 -0.03 56 1 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 57 6 -0.00 -0.00 0.00 0.02 -0.00 -0.05 -0.00 0.00 0.01 58 1 0.01 0.02 -0.03 -0.07 -0.22 0.30 0.02 0.06 -0.08 59 1 0.01 -0.01 -0.01 -0.11 0.21 0.25 0.04 -0.07 -0.08 60 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 61 1 0.02 0.02 0.01 -0.00 -0.00 0.00 -0.02 -0.02 -0.01 62 6 0.00 -0.00 0.00 -0.01 0.02 -0.03 0.01 -0.01 0.01 63 1 -0.02 0.01 -0.01 0.22 -0.12 0.08 -0.08 0.05 -0.03 64 1 0.01 0.03 -0.04 -0.07 -0.17 0.25 0.02 0.04 -0.06 65 6 0.00 0.00 0.00 0.04 0.05 -0.02 -0.01 -0.02 0.01 66 1 -0.02 -0.01 -0.01 -0.33 -0.31 -0.11 0.14 0.13 0.05 67 1 0.00 0.01 -0.01 -0.09 -0.26 0.40 0.03 0.08 -0.13 68 6 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.02 -0.00 69 1 -0.09 -0.08 -0.03 0.03 0.02 0.01 0.18 0.17 0.05 70 1 0.06 -0.03 0.02 0.01 -0.01 0.00 -0.10 0.06 -0.04 71 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 72 1 0.02 -0.03 -0.04 -0.00 0.00 0.01 -0.03 0.05 0.06 73 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 74 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 75 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 76 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 77 1 -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 0.00 -0.01 -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 1 -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 -0.00 -0.00 86 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 87 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 88 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 89 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 90 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 91 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 92 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 93 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 94 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 95 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 96 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 97 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 98 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 265 266 267 A A A Frequencies -- 3054.6026 3057.7463 3062.7485 Red. masses -- 1.0622 1.0615 1.1006 Frc consts -- 5.8394 5.8473 6.0830 IR Inten -- 35.7866 32.2926 57.1258 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 2 1 -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 3 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 5 8 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 7 8 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 8 8 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 -0.02 0.00 -0.00 -0.00 0.00 11 1 0.00 -0.00 -0.00 0.01 -0.02 -0.02 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 1 -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 1 0.02 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 18 6 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 19 1 -0.01 0.00 0.03 -0.00 0.00 0.01 -0.00 -0.00 -0.00 20 1 0.12 0.02 -0.03 -0.01 -0.00 0.00 0.00 0.00 -0.00 21 6 -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 6 -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 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 26 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 27 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 28 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 29 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 31 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 32 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 34 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -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 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 37 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 38 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 39 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 40 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 41 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 0.02 -0.02 42 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 43 6 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 1 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 -0.04 -0.07 -0.04 49 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.15 0.24 0.31 50 1 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.63 0.60 0.18 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 0.04 -0.02 0.02 53 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 54 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 55 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 56 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.01 0.01 57 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 58 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.02 0.02 59 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 60 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 61 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 62 6 -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 -0.01 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 0.05 0.05 0.02 67 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 -0.02 68 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 69 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.01 0.01 70 1 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.08 0.05 -0.03 71 6 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 -0.01 0.01 0.01 73 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 74 6 -0.02 0.06 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 75 6 0.00 -0.00 0.00 0.06 -0.03 0.01 -0.00 -0.00 -0.00 76 6 0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.00 -0.00 -0.00 77 1 -0.01 -0.00 -0.00 -0.51 -0.30 -0.15 0.00 0.00 0.00 78 1 -0.00 0.01 0.00 -0.13 0.66 0.07 0.00 0.00 -0.00 79 1 0.00 0.00 0.00 0.09 0.19 0.24 0.00 0.00 0.00 80 1 -0.00 -0.00 0.00 -0.07 -0.21 0.09 -0.00 -0.00 0.00 81 1 -0.00 0.14 0.21 0.00 -0.00 -0.00 -0.00 0.01 0.01 82 1 0.14 0.01 -0.07 -0.00 -0.00 0.00 0.01 0.00 -0.01 83 1 0.52 -0.34 -0.33 -0.00 0.00 0.00 0.01 -0.00 -0.00 84 1 -0.24 -0.36 0.45 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 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 87 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 88 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 89 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 90 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 91 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 92 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 93 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 94 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 95 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 96 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 97 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 98 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 268 269 270 A A A Frequencies -- 3065.0402 3069.0630 3069.9744 Red. masses -- 1.0623 1.0639 1.1034 Frc consts -- 5.8799 5.9042 6.1272 IR Inten -- 26.8648 29.3100 50.3043 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 1 -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 3 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 5 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 7 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 8 8 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 0.03 -0.00 -0.00 -0.00 0.00 11 1 -0.00 0.00 0.00 -0.01 0.02 0.03 0.00 -0.00 -0.00 12 6 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 13 1 -0.00 -0.00 -0.00 0.00 0.05 0.00 -0.00 -0.00 -0.00 14 1 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 -0.00 0.00 0.00 -0.00 0.00 -0.00 16 1 -0.04 0.03 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 17 1 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 18 6 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 19 1 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 20 1 -0.06 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 21 6 -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 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.06 -0.07 0.01 24 1 0.00 0.00 0.00 0.00 0.01 0.01 0.19 0.33 0.33 25 1 0.00 0.00 -0.00 0.01 0.01 -0.01 0.55 0.50 -0.42 26 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 27 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 28 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.02 29 6 -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 0.01 0.01 0.01 31 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.01 32 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 33 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.02 -0.02 34 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 35 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 36 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.01 37 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 38 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 39 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 40 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 41 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 42 1 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.04 -0.04 0.05 43 6 -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 0.03 0.03 -0.02 45 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -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 1 -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 1 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 50 1 -0.01 -0.01 -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 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 55 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 56 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.01 57 6 -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 1 -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 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 62 6 -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 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 69 1 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.01 0.01 0.00 70 1 0.00 -0.00 0.00 -0.02 0.01 -0.01 0.00 -0.00 0.00 71 6 -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 -0.05 -0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 74 6 0.01 -0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 75 6 -0.00 0.00 -0.00 -0.02 0.02 -0.00 0.00 -0.00 0.00 76 6 -0.00 -0.00 -0.00 -0.01 0.00 -0.06 0.00 -0.00 0.00 77 1 0.00 0.00 0.00 0.19 0.12 0.06 -0.00 -0.00 -0.00 78 1 0.00 -0.00 -0.00 0.06 -0.32 -0.03 -0.00 0.01 0.00 79 1 0.00 0.00 0.01 0.22 0.46 0.56 -0.00 -0.01 -0.01 80 1 -0.00 -0.00 0.00 -0.15 -0.45 0.18 0.00 0.01 -0.00 81 1 -0.01 0.38 0.58 0.00 -0.00 -0.00 0.00 -0.00 -0.00 82 1 0.59 0.03 -0.28 -0.01 -0.00 0.00 -0.00 -0.00 0.00 83 1 -0.18 0.12 0.11 0.00 -0.00 -0.00 0.00 -0.00 -0.00 84 1 0.06 0.09 -0.12 -0.00 -0.00 0.00 -0.00 -0.00 0.00 85 1 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 86 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 88 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 89 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 90 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 91 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 92 1 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 93 1 0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 94 1 0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 95 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 96 1 0.00 0.02 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 97 1 0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 98 1 0.02 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 271 272 273 A A A Frequencies -- 3076.3896 3082.1662 3090.2979 Red. masses -- 1.1007 1.1039 1.0995 Frc consts -- 6.1376 6.1785 6.1864 IR Inten -- 74.0912 43.3132 9.5148 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 1 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 3 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 5 8 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 6 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 7 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 8 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 1 -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 1 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.02 0.01 -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 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 18 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 19 1 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 6 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 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 24 1 0.01 0.02 0.02 -0.00 -0.00 -0.00 0.01 0.01 0.01 25 1 0.02 0.02 -0.02 -0.01 -0.01 0.01 0.02 0.02 -0.02 26 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 27 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 28 1 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 29 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 30 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 32 6 -0.03 0.00 -0.04 -0.02 0.00 -0.02 -0.04 0.01 -0.06 33 1 0.20 -0.21 0.30 0.12 -0.13 0.19 0.31 -0.33 0.47 34 1 0.11 0.20 0.18 0.06 0.11 0.10 0.12 0.22 0.20 35 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 36 1 -0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.01 37 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 38 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 39 1 0.01 -0.01 0.01 -0.00 0.00 -0.00 0.01 -0.01 0.02 40 6 -0.00 0.00 -0.00 0.01 0.01 -0.01 -0.01 -0.03 0.03 41 1 -0.00 -0.00 0.00 -0.13 -0.12 0.10 0.26 0.24 -0.19 42 1 0.01 -0.01 0.01 0.04 -0.03 0.05 -0.13 0.12 -0.18 43 6 -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 -0.01 0.00 0.01 0.01 -0.01 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 1 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.00 48 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 49 1 0.00 -0.00 -0.00 -0.01 0.01 0.02 0.00 -0.00 -0.00 50 1 -0.00 -0.00 -0.00 0.04 0.04 0.01 -0.01 -0.01 -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 0.00 -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 6 -0.06 0.05 -0.00 0.02 -0.02 0.00 0.03 -0.02 0.00 55 1 0.11 -0.20 -0.25 -0.04 0.07 0.09 -0.04 0.07 0.09 56 1 0.64 -0.35 0.26 -0.24 0.13 -0.09 -0.30 0.17 -0.12 57 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 58 1 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 59 1 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 1 0.03 0.02 0.01 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 62 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 63 1 0.02 -0.01 0.01 0.01 -0.00 0.00 -0.02 0.01 -0.01 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 0.02 0.01 0.01 -0.00 -0.00 -0.00 67 1 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 68 6 -0.01 -0.00 -0.00 -0.08 -0.01 -0.03 0.02 -0.00 0.01 69 1 0.06 0.06 0.02 0.42 0.41 0.12 -0.11 -0.11 -0.03 70 1 0.08 -0.05 0.03 0.51 -0.31 0.18 -0.19 0.11 -0.07 71 6 -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 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 75 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 76 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 77 1 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 0.01 0.02 0.02 -0.00 -0.01 -0.01 80 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 81 1 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 0.00 0.00 86 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 87 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 88 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 89 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 90 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 91 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 92 1 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 93 1 0.00 0.00 -0.02 -0.00 -0.00 0.01 -0.01 -0.00 0.02 94 1 -0.00 -0.02 -0.01 0.00 0.01 0.00 0.00 0.02 0.01 95 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 96 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 97 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 98 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 274 275 276 A A A Frequencies -- 3094.2417 3095.2242 3095.2770 Red. masses -- 1.1052 1.1043 1.1034 Frc consts -- 6.2345 6.2332 6.2286 IR Inten -- 6.4049 24.4789 20.1604 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 1 -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 3 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 5 8 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 6 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 7 8 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 8 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 1 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 -0.01 -0.00 0.00 0.01 0.00 14 1 0.00 0.00 -0.00 -0.02 -0.01 0.00 0.03 0.01 -0.01 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 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 18 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 19 1 -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 6 -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 6 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 0.01 0.00 25 1 -0.00 -0.00 0.00 -0.01 -0.01 0.01 0.02 0.02 -0.02 26 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 27 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 28 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 29 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 30 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 31 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 32 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.00 0.02 33 1 -0.00 0.00 -0.00 0.08 -0.08 0.12 -0.12 0.13 -0.18 34 1 -0.00 -0.00 -0.00 0.03 0.05 0.05 -0.04 -0.08 -0.07 35 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 36 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 37 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 38 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 39 1 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.01 0.01 -0.02 40 6 -0.00 -0.00 0.00 0.01 0.03 -0.03 -0.01 -0.04 0.05 41 1 0.01 0.00 -0.00 -0.24 -0.22 0.18 0.33 0.31 -0.26 42 1 -0.00 0.00 -0.01 0.17 -0.15 0.23 -0.24 0.21 -0.33 43 6 -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 -0.01 0.01 0.01 0.01 -0.01 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 1 -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 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 50 1 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 0.00 -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 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 55 1 -0.00 0.00 0.01 -0.00 0.01 0.01 0.02 -0.03 -0.04 56 1 -0.01 0.00 -0.00 -0.05 0.03 -0.02 0.11 -0.06 0.04 57 6 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 1 -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 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 62 6 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 -0.01 0.00 -0.00 0.01 -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 6 -0.00 0.00 -0.00 0.02 -0.00 0.01 -0.03 0.00 -0.01 69 1 0.00 0.00 0.00 -0.08 -0.08 -0.02 0.11 0.11 0.03 70 1 0.00 -0.00 0.00 -0.14 0.09 -0.05 0.21 -0.13 0.07 71 6 -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 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 75 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 76 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 77 1 -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 1 -0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 -0.00 -0.01 82 1 0.00 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 83 1 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 84 1 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.01 0.01 85 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 86 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 87 6 0.02 -0.07 -0.04 -0.00 0.00 0.01 -0.00 0.00 0.01 88 1 -0.21 0.29 -0.18 -0.01 0.02 -0.01 -0.00 0.01 -0.00 89 1 0.14 0.57 0.32 -0.02 -0.08 -0.04 -0.01 -0.06 -0.03 90 1 -0.11 -0.04 0.36 0.04 0.01 -0.12 0.03 0.01 -0.09 91 6 0.00 0.01 0.02 -0.03 -0.03 -0.04 -0.02 -0.02 -0.02 92 1 -0.07 -0.01 0.01 0.31 0.06 -0.02 0.22 0.04 -0.01 93 1 0.04 0.01 -0.13 -0.07 -0.03 0.23 -0.05 -0.02 0.16 94 1 -0.03 -0.14 -0.08 0.08 0.38 0.21 0.06 0.26 0.15 95 6 0.00 0.04 0.00 0.01 0.05 0.00 0.01 0.03 0.00 96 1 -0.06 -0.27 -0.16 -0.08 -0.34 -0.20 -0.05 -0.24 -0.14 97 1 0.14 -0.21 0.13 0.15 -0.21 0.13 0.10 -0.15 0.09 98 1 -0.10 -0.01 0.01 -0.20 -0.03 0.01 -0.14 -0.02 0.01 277 278 279 A A A Frequencies -- 3098.9675 3099.4788 3102.1183 Red. masses -- 1.1041 1.1083 1.1056 Frc consts -- 6.2472 6.2729 6.2687 IR Inten -- 83.5784 23.0879 27.0569 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 2 1 -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 3 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 5 8 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 6 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 7 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 8 8 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 1 -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 1 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 0.00 -0.00 -0.03 0.02 -0.01 -0.00 0.00 -0.00 17 1 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.00 0.00 18 6 -0.00 0.00 0.00 -0.00 0.00 0.02 0.00 -0.00 -0.00 19 1 0.01 -0.00 -0.05 0.03 -0.02 -0.23 -0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 21 6 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 6 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 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 26 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 27 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 28 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 29 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 30 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 33 1 -0.00 0.00 -0.01 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 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 37 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 38 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 39 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 40 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 41 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 42 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 43 6 -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 1 -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 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 50 1 -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 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 55 1 0.00 -0.01 -0.01 -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 6 -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 1 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 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 62 6 -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 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 70 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 71 6 -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 0.01 -0.01 0.01 0.02 -0.00 -0.00 -0.00 74 6 0.01 0.00 -0.01 0.06 0.01 -0.06 -0.00 -0.00 0.00 75 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 76 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 77 1 -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 0.00 -0.01 -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 0.01 -0.00 -0.00 -0.00 0.00 81 1 -0.00 -0.04 -0.05 -0.00 -0.12 -0.19 0.00 0.00 0.00 82 1 0.04 0.00 -0.02 0.18 0.01 -0.08 0.00 0.00 -0.00 83 1 -0.09 0.06 0.05 -0.41 0.28 0.26 0.01 -0.01 -0.00 84 1 -0.05 -0.09 0.10 -0.26 -0.42 0.49 0.00 0.01 -0.01 85 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 86 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 87 6 0.01 -0.03 -0.03 -0.00 0.01 0.00 -0.01 0.05 -0.08 88 1 -0.09 0.13 -0.08 0.02 -0.03 0.02 0.37 -0.52 0.29 89 1 0.07 0.30 0.17 -0.02 -0.06 -0.03 -0.01 -0.02 -0.02 90 1 -0.07 -0.02 0.22 0.01 0.00 -0.04 -0.20 -0.05 0.64 91 6 -0.03 -0.04 -0.04 0.00 0.01 0.01 -0.01 -0.01 0.01 92 1 0.33 0.06 -0.02 -0.06 -0.01 0.00 0.12 0.02 -0.00 93 1 -0.07 -0.03 0.23 0.02 0.01 -0.08 0.02 0.01 -0.08 94 1 0.08 0.40 0.22 -0.02 -0.10 -0.05 0.01 0.03 0.02 95 6 -0.00 -0.06 -0.00 -0.00 0.01 0.00 0.01 0.01 0.00 96 1 0.08 0.37 0.22 -0.02 -0.07 -0.04 -0.02 -0.08 -0.05 97 1 -0.20 0.29 -0.18 0.04 -0.06 0.04 0.00 -0.00 0.00 98 1 0.12 0.02 -0.01 -0.02 -0.00 0.00 -0.12 -0.02 0.01 280 281 282 A A A Frequencies -- 3106.3541 3106.4673 3107.7853 Red. masses -- 1.1053 1.1088 1.1048 Frc consts -- 6.2839 6.3042 6.2866 IR Inten -- 26.1671 15.9113 47.8489 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 2 1 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 3 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 5 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 6 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 7 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 8 8 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 0.01 0.00 -0.00 -0.00 10 1 -0.00 -0.00 0.00 0.01 0.03 -0.01 -0.00 -0.00 0.00 11 1 -0.00 0.00 0.01 0.04 -0.08 -0.12 -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 1 -0.00 -0.00 0.00 0.05 0.02 -0.01 -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 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 18 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 19 1 0.00 -0.00 -0.01 -0.00 0.00 0.02 -0.00 0.00 0.01 20 1 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 21 6 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 6 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 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 26 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 27 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 28 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 29 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 33 1 -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 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 37 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 38 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 39 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 40 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 41 1 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 42 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 43 6 -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 1 -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 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 50 1 -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 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 55 1 0.01 -0.01 -0.02 0.00 -0.00 -0.00 -0.01 0.01 0.01 56 1 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 57 6 -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 1 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 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 62 6 -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 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 69 1 -0.00 -0.00 -0.00 0.01 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 6 -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 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 75 6 0.00 0.00 0.00 -0.04 -0.08 -0.02 0.00 0.00 0.00 76 6 -0.00 -0.00 0.00 0.01 0.03 -0.00 -0.00 -0.00 0.00 77 1 -0.02 -0.01 -0.01 0.59 0.33 0.17 -0.01 -0.00 -0.00 78 1 0.01 -0.02 -0.00 -0.12 0.58 0.06 0.00 -0.01 -0.00 79 1 0.00 0.00 0.00 -0.05 -0.09 -0.12 0.00 0.00 0.00 80 1 0.00 0.01 -0.00 -0.09 -0.27 0.12 0.00 0.00 -0.00 81 1 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.03 -0.04 82 1 -0.01 -0.00 0.00 0.01 0.00 -0.00 0.01 0.00 -0.00 83 1 -0.01 0.01 0.01 -0.01 0.01 0.01 0.02 -0.01 -0.01 84 1 -0.01 -0.01 0.01 -0.01 -0.02 0.02 0.01 0.02 -0.02 85 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 86 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 87 6 -0.00 0.01 -0.02 -0.00 0.00 -0.00 -0.00 0.00 0.00 88 1 0.06 -0.08 0.05 0.00 -0.00 0.00 0.00 -0.00 0.00 89 1 0.00 0.02 0.01 0.00 0.00 -0.00 -0.01 -0.03 -0.02 90 1 -0.04 -0.01 0.13 -0.00 -0.00 0.00 0.01 0.00 -0.04 91 6 0.04 0.00 -0.05 0.00 0.00 -0.00 -0.05 -0.01 0.04 92 1 -0.40 -0.08 0.01 -0.01 -0.00 0.00 0.50 0.09 -0.01 93 1 -0.14 -0.05 0.52 -0.00 -0.00 0.02 0.13 0.05 -0.48 94 1 0.02 0.08 0.04 0.00 0.00 0.00 -0.00 0.01 0.01 95 6 -0.06 0.01 -0.02 -0.00 0.00 -0.00 -0.06 0.01 -0.02 96 1 0.01 0.07 0.04 0.00 0.00 0.00 0.02 0.11 0.06 97 1 0.20 -0.32 0.18 0.01 -0.02 0.01 0.18 -0.29 0.17 98 1 0.54 0.11 -0.03 0.03 0.01 -0.00 0.55 0.11 -0.04 283 284 285 A A A Frequencies -- 3120.2757 3127.9686 3128.9532 Red. masses -- 1.1063 1.1063 1.1002 Frc consts -- 6.3460 6.3773 6.3463 IR Inten -- 16.0990 24.5774 16.0520 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 2 1 -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 3 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 5 8 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 6 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 7 8 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 8 8 -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 0.01 0.01 0.00 -0.00 -0.01 10 1 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.01 -0.00 11 1 0.00 -0.00 -0.00 0.04 -0.08 -0.12 -0.02 0.04 0.06 12 6 0.00 -0.00 -0.00 0.02 0.01 -0.01 -0.00 -0.00 0.00 13 1 0.00 0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 14 1 -0.00 -0.00 0.00 -0.21 -0.08 0.06 0.05 0.02 -0.01 15 6 0.02 -0.01 0.01 -0.01 0.00 -0.00 -0.04 0.02 -0.00 16 1 -0.22 0.16 -0.07 0.07 -0.05 0.02 0.38 -0.27 0.11 17 1 0.01 0.00 -0.00 0.02 0.00 -0.01 0.08 0.01 -0.07 18 6 0.00 -0.00 -0.02 0.01 -0.00 -0.02 0.03 -0.00 -0.07 19 1 -0.03 0.01 0.20 -0.03 0.02 0.20 -0.10 0.06 0.76 20 1 -0.02 -0.00 0.00 -0.06 -0.01 0.01 -0.22 -0.04 0.05 21 6 -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 6 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 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 26 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 27 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 28 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 29 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 30 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 31 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 32 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 33 1 -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 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 37 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 38 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 39 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 40 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 41 1 -0.00 -0.00 0.00 0.01 0.01 -0.01 -0.00 -0.00 0.00 42 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 43 6 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 1 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 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 50 1 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 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 55 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 56 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 57 6 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 1 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 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 62 6 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 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 69 1 0.00 0.00 0.00 -0.01 -0.01 -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 6 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 -0.05 0.03 0.07 0.00 -0.00 -0.00 -0.00 0.00 0.00 74 6 -0.02 0.00 0.02 0.00 0.00 -0.00 0.01 0.00 -0.01 75 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.00 0.01 0.00 76 6 -0.00 -0.00 -0.00 -0.03 -0.08 -0.01 0.01 0.02 0.00 77 1 -0.00 -0.00 -0.00 0.19 0.11 0.06 -0.06 -0.03 -0.02 78 1 0.00 -0.01 -0.00 -0.04 0.20 0.02 0.01 -0.07 -0.01 79 1 0.00 0.00 0.00 0.14 0.30 0.38 -0.03 -0.07 -0.09 80 1 0.00 0.00 -0.00 0.21 0.62 -0.27 -0.05 -0.14 0.06 81 1 0.00 -0.33 -0.50 0.00 0.00 0.00 0.00 -0.01 -0.01 82 1 0.60 0.04 -0.27 -0.00 0.00 0.00 0.03 0.00 -0.01 83 1 0.16 -0.11 -0.10 -0.03 0.02 0.02 -0.10 0.07 0.06 84 1 0.06 0.09 -0.11 -0.02 -0.03 0.03 -0.06 -0.09 0.11 85 1 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 86 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 87 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 88 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 89 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 90 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 91 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 92 1 -0.04 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 93 1 -0.01 -0.00 0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 94 1 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 95 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 96 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 97 1 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 98 1 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 286 287 288 A A A Frequencies -- 3131.1548 3136.4818 3145.5267 Red. masses -- 1.1010 1.0990 1.0987 Frc consts -- 6.3598 6.3698 6.4048 IR Inten -- 23.6859 21.5731 17.6435 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 2 1 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 3 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 5 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 6 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 7 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 8 8 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 0.02 -0.06 -0.06 0.00 -0.00 -0.01 10 1 -0.00 -0.00 0.00 0.05 0.20 -0.03 0.00 0.01 -0.00 11 1 0.00 -0.01 -0.02 -0.22 0.50 0.77 -0.02 0.04 0.06 12 6 0.00 0.00 -0.00 0.01 0.01 -0.00 -0.07 -0.04 0.02 13 1 0.00 0.00 -0.00 -0.00 -0.03 -0.00 -0.00 0.20 0.01 14 1 -0.01 -0.00 0.00 -0.09 -0.04 0.03 0.85 0.33 -0.23 15 6 -0.06 0.04 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 16 1 0.63 -0.45 0.19 -0.00 0.00 -0.00 0.00 -0.00 0.00 17 1 0.13 0.02 -0.12 -0.00 -0.00 0.00 0.00 0.00 -0.00 18 6 -0.01 0.00 0.04 -0.00 0.00 0.00 -0.00 0.00 0.00 19 1 0.06 -0.03 -0.43 0.00 -0.00 -0.03 0.00 -0.00 -0.00 20 1 0.11 0.02 -0.03 0.01 0.00 -0.00 0.00 0.00 -0.00 21 6 -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 6 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 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 26 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 27 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 28 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 29 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 30 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 31 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 33 1 -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 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 37 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 38 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 39 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 40 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 41 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.03 -0.02 0.02 42 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 43 6 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 1 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 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 50 1 -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 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 55 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 56 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 57 6 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 1 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 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 62 6 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 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 70 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 71 6 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 -0.02 0.01 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 74 6 -0.01 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 75 6 -0.00 -0.00 -0.00 -0.00 -0.02 -0.00 -0.00 -0.01 -0.00 76 6 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.02 -0.00 77 1 0.01 0.01 0.00 0.09 0.05 0.03 0.02 0.01 0.01 78 1 -0.00 0.02 0.00 -0.03 0.15 0.01 -0.01 0.05 0.00 79 1 0.00 0.01 0.01 0.01 0.02 0.03 0.03 0.07 0.09 80 1 0.01 0.02 -0.01 0.02 0.06 -0.03 0.06 0.19 -0.08 81 1 0.00 -0.09 -0.13 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 82 1 0.23 0.02 -0.10 0.00 0.00 -0.00 0.00 0.00 -0.00 83 1 0.09 -0.06 -0.05 0.00 -0.00 -0.00 0.00 -0.00 -0.00 84 1 0.05 0.08 -0.10 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 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 87 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 88 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 89 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 90 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 91 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 92 1 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 93 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 94 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 95 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 96 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 97 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 98 1 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 3 and mass 7.01600 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 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 1 and mass 1.00783 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 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 6 and mass 12.00000 Atom 33 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 37 has atomic number 6 and mass 12.00000 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 6 and mass 12.00000 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 48 has atomic number 6 and mass 12.00000 Atom 49 has atomic number 1 and mass 1.00783 Atom 50 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 55 has atomic number 1 and mass 1.00783 Atom 56 has atomic number 1 and mass 1.00783 Atom 57 has atomic number 6 and mass 12.00000 Atom 58 has atomic number 1 and mass 1.00783 Atom 59 has atomic number 1 and mass 1.00783 Atom 60 has atomic number 6 and mass 12.00000 Atom 61 has atomic number 1 and mass 1.00783 Atom 62 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 69 has atomic number 1 and mass 1.00783 Atom 70 has atomic number 1 and mass 1.00783 Atom 71 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 75 has atomic number 6 and mass 12.00000 Atom 76 has atomic number 6 and mass 12.00000 Atom 77 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 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 6 and mass 12.00000 Atom 87 has atomic number 6 and mass 12.00000 Atom 88 has atomic number 1 and mass 1.00783 Atom 89 has atomic number 1 and mass 1.00783 Atom 90 has atomic number 1 and mass 1.00783 Atom 91 has atomic number 6 and mass 12.00000 Atom 92 has atomic number 1 and mass 1.00783 Atom 93 has atomic number 1 and mass 1.00783 Atom 94 has atomic number 1 and mass 1.00783 Atom 95 has atomic number 6 and mass 12.00000 Atom 96 has atomic number 1 and mass 1.00783 Atom 97 has atomic number 1 and mass 1.00783 Atom 98 has atomic number 1 and mass 1.00783 Molecular mass: 560.44169 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- ****************************** X 0.99982 -0.00586 0.01785 Y 0.00228 0.98087 0.19466 Z -0.01865 -0.19458 0.98071 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00396 0.00365 0.00353 Rotational constants (GHZ): 0.08249 0.07597 0.07357 1 imaginary frequencies ignored. Zero-point vibrational energy 2297661.5 (Joules/Mol) 549.15427 (Kcal/Mol) Warning -- explicit consideration of 64 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 4.25 25.92 33.60 34.58 41.80 (Kelvin) 50.55 52.54 59.93 61.54 68.05 70.83 83.61 89.92 99.31 114.79 129.00 136.02 141.50 158.83 180.84 186.02 196.91 207.12 212.77 234.31 282.23 286.70 334.82 346.03 365.15 382.73 409.08 415.55 417.99 441.91 455.25 459.11 469.39 477.28 487.97 499.74 503.56 516.44 545.15 547.82 584.50 590.40 593.30 595.12 611.74 641.91 652.28 655.08 658.74 660.70 686.09 690.58 694.76 741.69 792.59 795.63 813.64 831.27 889.07 932.07 941.17 945.45 950.03 951.67 954.59 955.50 959.09 991.03 1013.75 1062.47 1075.98 1120.59 1134.69 1163.29 1167.39 1168.01 1185.20 1189.68 1195.82 1208.14 1260.74 1270.13 1275.19 1294.75 1298.82 1300.63 1301.63 1302.64 1305.66 1320.23 1327.47 1328.97 1343.02 1345.14 1354.43 1356.87 1359.74 1363.28 1364.71 1373.01 1373.48 1379.09 1386.18 1399.46 1403.35 1412.14 1415.60 1429.63 1431.27 1433.50 1441.67 1444.93 1511.89 1512.95 1513.49 1522.11 1522.81 1524.88 1526.37 1535.90 1536.61 1538.03 1559.06 1570.68 1575.11 1601.83 1611.45 1613.28 1618.04 1620.62 1622.14 1629.54 1630.32 1630.67 1631.28 1658.88 1662.72 1668.27 1686.65 1718.07 1730.17 1740.88 1741.70 1749.24 1760.60 1770.17 1774.16 1778.95 1785.35 1789.02 1801.16 1819.46 1844.88 1847.97 1850.22 1851.62 1854.06 1861.61 1868.30 1899.03 1899.64 1900.15 1905.85 1907.20 1907.66 1909.44 1910.81 1916.07 1929.80 1938.73 1940.39 1944.35 1945.55 1945.88 1949.48 1952.13 1952.27 1966.09 1979.39 1981.03 1983.58 1991.75 1992.12 1994.48 1996.79 1999.25 1999.67 2005.20 2009.63 2018.88 2019.41 2021.34 2021.97 2024.77 2026.55 2038.99 2075.17 2094.79 2102.28 2102.70 2103.08 2104.63 2105.53 2107.48 2107.57 2120.02 2121.14 2122.16 2122.86 2123.85 2124.03 2125.40 2127.62 2131.58 2132.14 2133.22 2139.08 2142.69 2146.91 2148.48 2154.78 2157.81 2162.04 2167.76 2304.42 3342.96 4105.02 4315.47 4318.65 4319.53 4319.86 4320.74 4321.14 4321.52 4323.08 4326.31 4330.36 4333.21 4334.99 4335.97 4342.37 4344.22 4350.95 4351.70 4353.03 4354.24 4357.29 4359.80 4365.46 4370.80 4377.35 4380.57 4382.27 4382.33 4383.33 4384.96 4386.81 4387.80 4394.89 4399.41 4406.61 4409.91 4415.70 4417.01 4426.24 4434.55 4446.25 4451.92 4453.34 4453.41 4458.72 4459.46 4463.26 4469.35 4469.51 4471.41 4489.38 4500.45 4501.87 4505.03 4512.70 4525.71 Zero-point correction= 0.875133 (Hartree/Particle) Thermal correction to Energy= 0.915800 Thermal correction to Enthalpy= 0.916744 Thermal correction to Gibbs Free Energy= 0.796495 Sum of electronic and zero-point Energies= -1712.622777 Sum of electronic and thermal Energies= -1712.582110 Sum of electronic and thermal Enthalpies= -1712.581166 Sum of electronic and thermal Free Energies= -1712.701415 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 574.673 160.975 253.085 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.856 Rotational 0.889 2.981 37.786 Vibrational 572.896 155.014 170.443 Vibration 1 0.592 1.987 10.432 Vibration 2 0.593 1.986 6.842 Vibration 3 0.593 1.985 6.326 Vibration 4 0.593 1.985 6.269 Vibration 5 0.593 1.984 5.893 Vibration 6 0.594 1.982 5.516 Vibration 7 0.594 1.982 5.440 Vibration 8 0.594 1.981 5.179 Vibration 9 0.595 1.980 5.126 Vibration 10 0.595 1.979 4.927 Vibration 11 0.595 1.978 4.848 Vibration 12 0.596 1.974 4.520 Vibration 13 0.597 1.972 4.377 Vibration 14 0.598 1.969 4.181 Vibration 15 0.600 1.963 3.896 Vibration 16 0.602 1.956 3.668 Vibration 17 0.603 1.953 3.564 Vibration 18 0.604 1.950 3.487 Vibration 19 0.606 1.941 3.262 Vibration 20 0.611 1.927 3.011 Vibration 21 0.612 1.924 2.957 Vibration 22 0.614 1.917 2.847 Vibration 23 0.616 1.909 2.751 Vibration 24 0.617 1.905 2.699 Vibration 25 0.623 1.888 2.516 Vibration 26 0.636 1.845 2.169 Vibration 27 0.637 1.841 2.140 Vibration 28 0.653 1.791 1.858 Vibration 29 0.658 1.778 1.799 Vibration 30 0.665 1.756 1.704 Vibration 31 0.672 1.735 1.622 Vibration 32 0.683 1.703 1.508 Vibration 33 0.685 1.695 1.481 Vibration 34 0.686 1.691 1.471 Vibration 35 0.697 1.660 1.378 Vibration 36 0.703 1.642 1.329 Vibration 37 0.705 1.637 1.315 Vibration 38 0.710 1.623 1.279 Vibration 39 0.714 1.612 1.252 Vibration 40 0.719 1.597 1.216 Vibration 41 0.725 1.581 1.178 Vibration 42 0.727 1.575 1.166 Vibration 43 0.734 1.557 1.127 Vibration 44 0.749 1.515 1.044 Vibration 45 0.750 1.511 1.036 Vibration 46 0.771 1.457 0.940 Vibration 47 0.775 1.448 0.925 Vibration 48 0.776 1.443 0.918 Vibration 49 0.777 1.441 0.914 Vibration 50 0.787 1.415 0.875 Vibration 51 0.805 1.369 0.808 Vibration 52 0.812 1.353 0.786 Vibration 53 0.814 1.349 0.780 Vibration 54 0.816 1.344 0.772 Vibration 55 0.817 1.341 0.768 Vibration 56 0.833 1.301 0.719 Vibration 57 0.836 1.294 0.710 Vibration 58 0.839 1.288 0.702 Vibration 59 0.871 1.216 0.620 Vibration 60 0.906 1.138 0.542 Vibration 61 0.908 1.133 0.538 Vibration 62 0.921 1.106 0.513 Vibration 63 0.934 1.079 0.490 Vibration 64 0.978 0.994 0.420 Q Log10(Q) Ln(Q) Total Bot -366.361998 -843.579674 Total V=0 36.170902 83.286579 Vib (Bot) -382.685830 -881.166686 Vib (Bot) 1 0.700901D+02 1.845657 4.249782 Vib (Bot) 2 0.115009D+02 1.060732 2.442426 Vib (Bot) 3 0.886815D+01 0.947833 2.182466 Vib (Bot) 4 0.861714D+01 0.935363 2.153754 Vib (Bot) 5 0.712707D+01 0.852911 1.963901 Vib (Bot) 6 0.589147D+01 0.770224 1.773506 Vib (Bot) 7 0.566714D+01 0.753364 1.734685 Vib (Bot) 8 0.496663D+01 0.696061 1.602741 Vib (Bot) 9 0.483598D+01 0.684485 1.576084 Vib (Bot) 10 0.437186D+01 0.640666 1.475188 Vib (Bot) 11 0.419943D+01 0.623190 1.434949 Vib (Bot) 12 0.355429D+01 0.550752 1.268154 Vib (Bot) 13 0.330309D+01 0.518920 1.194858 Vib (Bot) 14 0.298833D+01 0.475429 1.094715 Vib (Bot) 15 0.258137D+01 0.411850 0.948321 Vib (Bot) 16 0.229337D+01 0.360475 0.830024 Vib (Bot) 17 0.217301D+01 0.337062 0.776114 Vib (Bot) 18 0.208741D+01 0.319607 0.735922 Vib (Bot) 19 0.185520D+01 0.268391 0.617994 Vib (Bot) 20 0.162371D+01 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0.237175D+00 -0.624931 -1.438957 Vib (V=0) 19.847070 45.699567 Vib (V=0) 1 0.705919D+02 1.848755 4.256916 Vib (V=0) 2 0.120118D+02 1.079607 2.485887 Vib (V=0) 3 0.938223D+01 0.972306 2.238817 Vib (V=0) 4 0.913164D+01 0.960549 2.211745 Vib (V=0) 5 0.764459D+01 0.883354 2.033998 Vib (V=0) 6 0.641265D+01 0.807037 1.858273 Vib (V=0) 7 0.618916D+01 0.791631 1.822799 Vib (V=0) 8 0.549173D+01 0.739709 1.703243 Vib (V=0) 9 0.536176D+01 0.729307 1.679292 Vib (V=0) 10 0.490036D+01 0.690228 1.589308 Vib (V=0) 11 0.472909D+01 0.674778 1.553733 Vib (V=0) 12 0.408928D+01 0.611647 1.408369 Vib (V=0) 13 0.384072D+01 0.584412 1.345659 Vib (V=0) 14 0.352987D+01 0.547759 1.261262 Vib (V=0) 15 0.312935D+01 0.495454 1.140825 Vib (V=0) 16 0.284725D+01 0.454425 1.046352 Vib (V=0) 17 0.272979D+01 0.436130 1.004226 Vib (V=0) 18 0.264645D+01 0.422664 0.973221 Vib (V=0) 19 0.242140D+01 0.384066 0.884346 Vib (V=0) 20 0.219895D+01 0.342215 0.787980 Vib (V=0) 21 0.215443D+01 0.333333 0.767527 Vib (V=0) 22 0.206881D+01 0.315721 0.726974 Vib (V=0) 23 0.199692D+01 0.300361 0.691608 Vib (V=0) 24 0.196023D+01 0.292307 0.673061 Vib (V=0) 25 0.183729D+01 0.264177 0.608290 Vib (V=0) 26 0.163415D+01 0.213292 0.491123 Vib (V=0) 27 0.161886D+01 0.209208 0.481719 Vib (V=0) 28 0.148215D+01 0.170892 0.393493 Vib (V=0) 29 0.145625D+01 0.163235 0.375863 Vib (V=0) 30 0.141611D+01 0.151097 0.347915 Vib (V=0) 31 0.138315D+01 0.140869 0.324362 Vib (V=0) 32 0.133974D+01 0.127020 0.292474 Vib (V=0) 33 0.133003D+01 0.123863 0.285205 Vib (V=0) 34 0.132647D+01 0.122698 0.282523 Vib (V=0) 35 0.129390D+01 0.111899 0.257657 Vib (V=0) 36 0.127747D+01 0.106350 0.244881 Vib (V=0) 37 0.127293D+01 0.104803 0.241318 Vib (V=0) 38 0.126127D+01 0.100807 0.232116 Vib (V=0) 39 0.125271D+01 0.097851 0.225311 Vib (V=0) 40 0.124166D+01 0.094003 0.216450 Vib (V=0) 41 0.123015D+01 0.089959 0.207139 Vib (V=0) 42 0.122656D+01 0.088690 0.204217 Vib (V=0) 43 0.121493D+01 0.084550 0.194683 Vib (V=0) 44 0.119142D+01 0.076064 0.175145 Vib (V=0) 45 0.118939D+01 0.075324 0.173439 Vib (V=0) 46 0.116387D+01 0.065905 0.151753 Vib (V=0) 47 0.116015D+01 0.064514 0.148548 Vib (V=0) 48 0.115835D+01 0.063840 0.146997 Vib (V=0) 49 0.115723D+01 0.063421 0.146032 Vib (V=0) 50 0.114745D+01 0.059734 0.137543 Vib (V=0) 51 0.113140D+01 0.053616 0.123456 Vib (V=0) 52 0.112634D+01 0.051668 0.118971 Vib (V=0) 53 0.112501D+01 0.051157 0.117794 Vib (V=0) 54 0.112330D+01 0.050495 0.116269 Vib (V=0) 55 0.112239D+01 0.050143 0.115460 Vib (V=0) 56 0.111129D+01 0.045827 0.105520 Vib (V=0) 57 0.110944D+01 0.045104 0.103856 Vib (V=0) 58 0.110776D+01 0.044444 0.102336 Vib (V=0) 59 0.109064D+01 0.037681 0.086764 Vib (V=0) 60 0.107534D+01 0.031546 0.072638 Vib (V=0) 61 0.107452D+01 0.031214 0.071873 Vib (V=0) 62 0.106985D+01 0.029322 0.067516 Vib (V=0) 63 0.106557D+01 0.027583 0.063512 Vib (V=0) 64 0.105340D+01 0.022593 0.052023 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.521494D+09 8.717250 20.072209 Rotational 0.404187D+08 7.606582 17.514803 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024160 0.000018317 0.000016954 2 1 -0.000001927 -0.000071576 -0.000041152 3 8 -0.000025961 -0.000065795 -0.000086905 4 3 -0.000136991 -0.000007873 0.000076131 5 8 0.000018651 -0.000177673 -0.000017114 6 6 -0.000014017 0.000006518 0.000038176 7 8 0.000078296 0.000137478 -0.000043917 8 8 -0.000021999 -0.000221973 -0.000034317 9 6 -0.000000647 0.000052917 -0.000029186 10 1 0.000007632 -0.000020278 -0.000008379 11 1 -0.000002184 -0.000008620 0.000009618 12 6 -0.000007299 -0.000043730 0.000037697 13 1 0.000014159 -0.000004692 -0.000011786 14 1 0.000012898 0.000002641 -0.000052906 15 6 -0.000011662 0.000105727 -0.000041510 16 1 0.000006796 -0.000006423 -0.000007473 17 1 -0.000004300 0.000006896 0.000001570 18 6 0.000056960 0.000053724 0.000039228 19 1 0.000067114 0.000009710 0.000003637 20 1 0.000002646 0.000016136 0.000026472 21 6 0.000003613 -0.000096502 -0.000043356 22 6 0.000041755 0.000064095 0.000044644 23 6 0.000003526 0.000003866 -0.000003213 24 1 0.000001872 0.000007446 0.000002848 25 1 -0.000003327 -0.000005554 0.000011519 26 6 -0.000010574 0.000006248 -0.000020965 27 6 0.000000221 0.000007427 -0.000012668 28 1 0.000002135 -0.000002297 0.000006184 29 6 -0.000004101 -0.000005008 0.000003132 30 1 0.000002674 0.000005357 0.000004395 31 1 0.000004083 -0.000004514 -0.000004225 32 6 -0.000001955 -0.000007039 0.000004293 33 1 0.000003852 0.000003270 -0.000001865 34 1 0.000002483 0.000008105 0.000008542 35 6 -0.000001489 -0.000005933 0.000003541 36 1 0.000002676 0.000007386 -0.000003271 37 6 -0.000002588 -0.000002691 0.000007777 38 1 0.000006900 -0.000003376 -0.000001383 39 1 0.000001817 0.000003947 -0.000008015 40 6 -0.000070602 -0.000001165 0.000016941 41 1 -0.000012152 0.000000572 0.000008327 42 1 -0.000022044 0.000044679 -0.000000668 43 6 -0.000004389 0.000006217 -0.000000245 44 1 -0.000003107 -0.000005861 0.000002343 45 1 0.000007004 -0.000001127 -0.000004249 46 6 0.000008602 0.000013906 0.000003131 47 1 -0.000003003 -0.000003263 -0.000003413 48 6 0.000008351 -0.000008272 -0.000009438 49 1 0.000004818 0.000011873 0.000001158 50 1 0.000007513 -0.000012361 -0.000002796 51 6 0.000006858 0.000000572 0.000005482 52 1 -0.000007347 0.000002458 -0.000001608 53 6 -0.000010071 0.000014162 -0.000004192 54 6 -0.000001438 -0.000002842 -0.000013824 55 1 -0.000007474 0.000004413 0.000009734 56 1 0.000007721 -0.000000798 0.000005665 57 6 -0.000001361 -0.000005656 -0.000001131 58 1 0.000000472 0.000004414 -0.000006406 59 1 -0.000002162 0.000006216 0.000005199 60 6 -0.000001568 -0.000007532 -0.000001874 61 1 0.000004986 0.000002905 0.000003150 62 6 -0.000005592 -0.000000604 0.000006198 63 1 0.000008663 -0.000002284 0.000002422 64 1 0.000000159 0.000006035 -0.000006435 65 6 0.000002915 -0.000000508 0.000008056 66 1 -0.000005099 -0.000004729 -0.000002925 67 1 0.000003434 0.000007746 -0.000003979 68 6 0.000026975 -0.000004697 -0.000012776 69 1 -0.000043251 0.000038400 -0.000004362 70 1 -0.000002350 0.000000595 -0.000004292 71 6 -0.000002429 0.000010192 0.000010292 72 1 0.000003022 -0.000004930 -0.000004566 73 6 -0.000017553 -0.000009610 -0.000023165 74 6 0.000002865 0.000000144 0.000019132 75 6 -0.000036532 -0.000050295 0.000027539 76 6 0.000046397 0.000067164 0.000059213 77 1 -0.000012148 0.000016516 0.000002891 78 1 -0.000008510 -0.000023353 -0.000014132 79 1 0.000008522 -0.000009974 -0.000002020 80 1 0.000097315 0.000066900 0.000042579 81 1 -0.000022751 0.000013748 -0.000000805 82 1 -0.000033765 0.000045528 -0.000009290 83 1 -0.000002491 0.000005982 0.000001176 84 1 -0.000006766 0.000004808 0.000005262 85 1 -0.000018529 0.000004246 0.000009895 86 6 -0.000007010 -0.000003197 0.000003348 87 6 -0.000009624 -0.000000169 -0.000005560 88 1 0.000003924 -0.000007302 0.000006442 89 1 -0.000003748 0.000005762 0.000006778 90 1 0.000002563 0.000001048 -0.000008739 91 6 -0.000006607 -0.000007311 0.000006019 92 1 -0.000006076 -0.000002260 0.000004193 93 1 -0.000000050 0.000002109 -0.000013740 94 1 0.000003322 0.000008071 0.000005263 95 6 0.000010706 -0.000002627 -0.000001729 96 1 0.000002052 0.000006962 0.000002506 97 1 0.000005437 -0.000005757 0.000003787 98 1 -0.000002893 -0.000001526 0.000001485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221973 RMS 0.000030301 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 --- -0.07786 0.00000 0.00004 0.00008 0.00010 Eigenvalues --- 0.00013 0.00017 0.00019 0.00020 0.00026 Eigenvalues --- 0.00028 0.00033 0.00044 0.00055 0.00064 Eigenvalues --- 0.00083 0.00103 0.00114 0.00134 0.00183 Eigenvalues --- 0.00202 0.00209 0.00211 0.00258 0.00274 Eigenvalues --- 0.00312 0.00369 0.00374 0.00381 0.00474 Eigenvalues --- 0.00671 0.00719 0.00756 0.00797 0.00904 Eigenvalues --- 0.00942 0.00999 0.01076 0.01090 0.01158 Eigenvalues --- 0.01181 0.01204 0.01207 0.01230 0.01252 Eigenvalues --- 0.01276 0.01490 0.01659 0.01787 0.02333 Eigenvalues --- 0.02508 0.02548 0.02559 0.02568 0.02574 Eigenvalues --- 0.02674 0.02847 0.03133 0.03170 0.03461 Eigenvalues --- 0.04085 0.04141 0.04228 0.04535 0.04586 Eigenvalues --- 0.04638 0.04646 0.04648 0.04651 0.04667 Eigenvalues --- 0.04765 0.04780 0.04787 0.04796 0.04807 Eigenvalues --- 0.04809 0.04815 0.04840 0.04865 0.04892 Eigenvalues --- 0.04898 0.04906 0.04909 0.04925 0.05087 Eigenvalues --- 0.05105 0.05130 0.05142 0.05160 0.05168 Eigenvalues --- 0.05182 0.05193 0.05226 0.05324 0.05400 Eigenvalues --- 0.05492 0.05515 0.05523 0.05618 0.05911 Eigenvalues --- 0.05984 0.06002 0.06104 0.06139 0.06160 Eigenvalues --- 0.06169 0.06180 0.06186 0.06312 0.06399 Eigenvalues --- 0.06459 0.06482 0.06494 0.06642 0.07035 Eigenvalues --- 0.07401 0.07413 0.07528 0.08037 0.08206 Eigenvalues --- 0.08229 0.08257 0.08367 0.08392 0.08447 Eigenvalues --- 0.08734 0.08762 0.08781 0.08943 0.09132 Eigenvalues --- 0.09363 0.09477 0.09506 0.09574 0.09640 Eigenvalues --- 0.09675 0.09698 0.09783 0.09915 0.09943 Eigenvalues --- 0.10075 0.10389 0.10436 0.10502 0.10525 Eigenvalues --- 0.10980 0.12132 0.12321 0.12537 0.12727 Eigenvalues --- 0.12820 0.12916 0.13160 0.13693 0.13793 Eigenvalues --- 0.14055 0.14062 0.14120 0.14202 0.15063 Eigenvalues --- 0.15376 0.15482 0.16960 0.16980 0.17233 Eigenvalues --- 0.17302 0.17352 0.17529 0.17593 0.17613 Eigenvalues --- 0.17684 0.18119 0.18956 0.18990 0.19088 Eigenvalues --- 0.19282 0.19527 0.20270 0.20293 0.21149 Eigenvalues --- 0.22155 0.23675 0.23789 0.23844 0.24775 Eigenvalues --- 0.26309 0.26981 0.27260 0.27485 0.27664 Eigenvalues --- 0.27785 0.28233 0.30376 0.32412 0.33872 Eigenvalues --- 0.34043 0.34759 0.35585 0.35879 0.36428 Eigenvalues --- 0.38804 0.40723 0.40755 0.42886 0.43558 Eigenvalues --- 0.44170 0.44603 0.44832 0.45064 0.45750 Eigenvalues --- 0.47737 0.51700 0.52290 0.52594 0.52916 Eigenvalues --- 0.53131 0.54776 0.55369 0.57102 0.57763 Eigenvalues --- 0.60131 0.60432 0.62437 0.62997 0.63763 Eigenvalues --- 0.63901 0.64459 0.64522 0.65183 0.69373 Eigenvalues --- 0.69814 0.69945 0.71620 0.72162 0.72599 Eigenvalues --- 0.73920 0.75180 0.75270 0.75403 0.75881 Eigenvalues --- 0.76413 0.76608 0.76803 0.77548 0.77781 Eigenvalues --- 0.78729 0.78789 0.78990 0.79258 0.79751 Eigenvalues --- 0.80378 0.80821 0.81271 0.81601 0.81848 Eigenvalues --- 0.82150 0.82459 0.82567 0.82743 0.82786 Eigenvalues --- 0.82893 0.83318 0.83445 0.83796 0.85133 Eigenvalues --- 0.85357 0.85463 0.85679 0.86002 0.86124 Eigenvalues --- 0.86369 0.86671 0.86752 0.89553 0.89611 Eigenvalues --- 0.89832 0.89964 0.89982 0.90154 0.90339 Eigenvalues --- 0.90835 0.93653 0.95205 0.95410 0.95825 Eigenvalues --- 1.01633 1.17845 2.44984 Eigenvalue 1 is -7.79D-02 should be greater than 0.000000 Eigenvector: X2 Z2 X6 Z1 Y2 1 0.46646 0.46596 -0.39364 -0.35712 -0.35546 Y1 Y6 X1 Z6 Z4 1 0.19782 0.15086 -0.14916 -0.13871 0.10505 Quadratic step=1.294D+00 exceeds max=3.000D-01 adjusted using Lamda=-2.674D-05. Angle between NR and scaled steps= 59.93 degrees. Angle between quadratic step and forces= 81.71 degrees. Linear search not attempted -- first point. B after Tr= 0.000675 -0.000774 0.000122 Rot= 1.000000 -0.000028 -0.000002 -0.000015 Ang= -0.00 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.47166 0.00002 0.00000 0.00676 0.00739 -1.46427 Y1 1.18711 0.00002 0.00000 -0.00798 -0.00868 1.17843 Z1 -2.06477 0.00002 0.00000 0.00342 0.00361 -2.06115 X2 -0.47471 -0.00000 0.00000 0.00654 0.00722 -0.46749 Y2 -0.08405 -0.00007 0.00000 -0.01161 -0.01240 -0.09645 Z2 -0.04161 -0.00004 0.00000 0.00318 0.00330 -0.03831 X3 0.34079 -0.00003 0.00000 0.00880 0.00939 0.35018 Y3 2.51429 -0.00007 0.00000 -0.01061 -0.01121 2.50308 Z3 -3.00612 -0.00009 0.00000 0.00408 0.00434 -3.00178 X4 3.65122 -0.00014 0.00000 0.00805 0.00863 3.65985 Y4 2.74196 -0.00001 0.00000 -0.01038 -0.01094 2.73102 Z4 -1.94008 0.00008 0.00000 0.00982 0.01008 -1.92999 X5 3.28801 0.00002 0.00000 0.01418 0.01483 3.30284 Y5 0.84724 -0.00018 0.00000 -0.02710 -0.02783 0.81941 Z5 1.06397 -0.00002 0.00000 -0.00320 -0.00304 1.06093 X6 1.78814 -0.00001 0.00000 0.00420 0.00491 1.79305 Y6 -1.02786 0.00001 0.00000 -0.01970 -0.02047 -1.04833 Z6 0.89152 0.00004 0.00000 0.00022 0.00028 0.89180 X7 5.21602 0.00008 0.00000 0.00863 0.00912 5.22514 Y7 5.97198 0.00014 0.00000 -0.00173 -0.00229 5.96970 Z7 -1.06126 -0.00004 0.00000 -0.00867 -0.00823 -1.06948 X8 6.01814 -0.00002 0.00000 0.01017 0.01080 6.02894 Y8 0.92484 -0.00022 0.00000 0.00509 0.00473 0.92957 Z8 -4.13667 -0.00003 0.00000 -0.00208 -0.00193 -4.13860 X9 7.89071 -0.00000 0.00000 0.01148 0.01196 7.90267 Y9 6.16828 0.00005 0.00000 -0.01013 -0.01059 6.15769 Z9 -1.39633 -0.00003 0.00000 0.01113 0.01157 -1.38476 X10 8.39747 0.00001 0.00000 0.01975 0.02017 8.41764 Y10 8.17811 -0.00002 0.00000 -0.01337 -0.01379 8.16432 Z10 -1.68232 -0.00001 0.00000 0.00216 0.00271 -1.67961 X11 8.38847 -0.00000 0.00000 0.02251 0.02302 8.41149 Y11 5.08220 -0.00001 0.00000 -0.02331 -0.02365 5.05855 Z11 -3.09518 0.00001 0.00000 0.02285 0.02323 -3.07195 X12 4.73569 -0.00001 0.00000 -0.01276 -0.01229 4.72340 Y12 6.70806 -0.00004 0.00000 0.02955 0.02884 6.73690 Z12 1.49883 0.00004 0.00000 -0.02158 -0.02109 1.47773 X13 4.74987 0.00001 0.00000 -0.02917 -0.02876 4.72112 Y13 8.79684 -0.00000 0.00000 0.03106 0.03035 8.82719 Z13 1.61613 -0.00001 0.00000 -0.05082 -0.05021 1.56591 X14 2.85233 0.00001 0.00000 -0.01175 -0.01125 2.84108 Y14 6.00131 0.00000 0.00000 0.02416 0.02336 6.02467 Z14 2.01224 -0.00005 0.00000 -0.02542 -0.02497 1.98728 X15 5.08983 -0.00001 0.00000 0.00888 0.00953 5.09936 Y15 0.03154 0.00011 0.00000 0.02831 0.02806 0.05960 Z15 -6.51196 -0.00004 0.00000 -0.00983 -0.00973 -6.52169 X16 3.45157 0.00001 0.00000 0.01839 0.01900 3.47057 Y16 1.20367 -0.00001 0.00000 0.04332 0.04305 1.24672 Z16 -7.02176 -0.00001 0.00000 -0.00558 -0.00540 -7.02716 X17 6.58008 -0.00000 0.00000 0.01366 0.01430 6.59439 Y17 0.23384 0.00001 0.00000 0.02761 0.02749 0.26133 Z17 -7.96968 0.00000 0.00000 -0.00503 -0.00492 -7.97460 X18 7.48861 0.00006 0.00000 0.00597 0.00666 7.49528 Y18 -1.05383 0.00005 0.00000 -0.00920 -0.00957 -1.06340 Z18 -3.00323 0.00004 0.00000 -0.02399 -0.02396 -3.02718 X19 7.21987 0.00007 0.00000 0.03216 0.03286 7.25273 Y19 -0.89798 0.00001 0.00000 -0.01225 -0.01275 -0.91073 Z19 -0.94898 0.00000 0.00000 -0.02041 -0.02037 -0.96935 X20 9.50483 0.00000 0.00000 0.00324 0.00392 9.50875 Y20 -0.75275 0.00002 0.00000 -0.02562 -0.02590 -0.77865 Z20 -3.45921 0.00003 0.00000 -0.04755 -0.04751 -3.50672 X21 -2.25106 0.00000 0.00000 0.00399 0.00468 -2.24638 Y21 -1.06221 -0.00010 0.00000 -0.00647 -0.00711 -1.06932 Z21 -3.50886 -0.00004 0.00000 0.00256 0.00263 -3.50623 X22 -2.73466 0.00004 0.00000 0.00120 0.00195 -2.73271 Y22 -2.98583 0.00006 0.00000 -0.00464 -0.00523 -2.99106 Z22 -4.66673 0.00004 0.00000 0.00089 0.00086 -4.66588 X23 -5.11989 0.00000 0.00000 0.00826 0.00880 -5.11109 Y23 4.09122 0.00000 0.00000 -0.00707 -0.00784 4.08337 Z23 -2.89773 -0.00000 0.00000 0.00028 0.00065 -2.89708 X24 -5.90245 0.00000 0.00000 0.00843 0.00901 -5.89344 Y24 2.71749 0.00001 0.00000 -0.00789 -0.00860 2.70889 Z24 -4.26305 0.00000 0.00000 0.00108 0.00137 -4.26167 X25 -3.78199 -0.00000 0.00000 0.00903 0.00952 -3.77246 Y25 5.30848 -0.00001 0.00000 -0.00828 -0.00894 5.29953 Z25 -3.93467 0.00001 0.00000 -0.00011 0.00033 -3.93434 X26 -3.66558 -0.00001 0.00000 0.00714 0.00773 -3.65785 Y26 2.66037 0.00001 0.00000 -0.00569 -0.00653 2.65384 Z26 -0.79825 -0.00002 0.00000 0.00215 0.00243 -0.79581 X27 -7.26229 0.00000 0.00000 0.00815 0.00865 -7.25364 Y27 5.68189 0.00001 0.00000 -0.00542 -0.00632 5.67557 Z27 -1.74207 -0.00001 0.00000 -0.00211 -0.00164 -1.74371 X28 -8.26990 0.00000 0.00000 0.00894 0.00940 -8.26050 Y28 6.68836 -0.00000 0.00000 -0.00685 -0.00770 6.68067 Z28 -3.26882 0.00001 0.00000 -0.00354 -0.00301 -3.27183 X29 -9.11278 -0.00000 0.00000 0.00729 0.00784 -9.10494 Y29 3.93513 -0.00001 0.00000 -0.00360 -0.00464 3.93049 Z29 -0.33386 0.00000 0.00000 -0.00097 -0.00060 -0.33446 X30 -9.95725 0.00000 0.00000 0.00748 0.00807 -9.94918 Y30 2.56433 0.00001 0.00000 -0.00475 -0.00574 2.55859 Z30 -1.66608 0.00000 0.00000 0.00013 0.00043 -1.66565 X31 -10.68039 0.00000 0.00000 0.00724 0.00776 -10.67263 Y31 5.05347 -0.00000 0.00000 -0.00244 -0.00357 5.04991 Z31 0.47816 -0.00000 0.00000 -0.00273 -0.00228 0.47588 X32 -5.54870 -0.00000 0.00000 0.00615 0.00680 -5.54190 Y32 0.94328 -0.00001 0.00000 -0.00361 -0.00459 0.93869 Z32 0.60760 0.00000 0.00000 0.00340 0.00360 0.61120 X33 -4.56104 0.00000 0.00000 0.00543 0.00611 -4.55492 Y33 -0.10606 0.00000 0.00000 -0.00209 -0.00313 -0.10919 Z33 2.11187 -0.00000 0.00000 0.00487 0.00500 2.11687 X34 -6.33565 0.00000 0.00000 0.00620 0.00689 -6.32877 Y34 -0.47269 0.00001 0.00000 -0.00486 -0.00579 -0.47848 Z34 -0.70769 0.00001 0.00000 0.00478 0.00490 -0.70279 X35 -7.69236 -0.00000 0.00000 0.00617 0.00678 -7.68559 Y35 2.52365 -0.00001 0.00000 -0.00178 -0.00289 2.52076 Z35 1.77494 0.00000 0.00000 0.00098 0.00128 1.77622 X36 -9.00939 0.00000 0.00000 0.00547 0.00612 -9.00327 Y36 1.25476 0.00001 0.00000 -0.00035 -0.00156 1.25320 Z36 2.78144 -0.00000 0.00000 0.00181 0.00204 2.78348 X37 -6.56391 -0.00000 0.00000 0.00601 0.00656 -6.55735 Y37 4.44477 -0.00000 0.00000 -0.00019 -0.00137 4.44340 Z37 3.64530 0.00001 0.00000 -0.00057 -0.00017 3.64513 X38 -8.08910 0.00001 0.00000 0.00607 0.00659 -8.08251 Y38 5.56471 -0.00000 0.00000 0.00090 -0.00038 5.56434 Z38 4.53250 -0.00000 0.00000 -0.00191 -0.00144 4.53106 X39 -5.56306 0.00000 0.00000 0.00562 0.00620 -5.55686 Y39 3.44087 0.00000 0.00000 0.00112 -0.00012 3.44075 Z39 5.18154 -0.00001 0.00000 0.00051 0.00085 5.18239 X40 -2.58022 -0.00007 0.00000 0.00645 0.00698 -2.57324 Y40 4.62378 -0.00000 0.00000 -0.00366 -0.00457 4.61921 Z40 1.06146 0.00002 0.00000 0.00027 0.00066 1.06212 X41 -1.25150 -0.00001 0.00000 0.00642 0.00692 -1.24458 Y41 5.85994 0.00000 0.00000 -0.00478 -0.00559 5.85435 Z41 0.04171 0.00001 0.00000 -0.00105 -0.00059 0.04112 X42 -1.48725 -0.00002 0.00000 0.00604 0.00661 -1.48064 Y42 3.65290 0.00004 0.00000 -0.00149 -0.00245 3.65045 Z42 2.54777 -0.00000 0.00000 0.00194 0.00227 2.55004 X43 -6.14155 -0.00000 0.00000 0.00772 0.00816 -6.13339 Y43 7.60891 0.00001 0.00000 -0.00369 -0.00466 7.60426 Z43 0.12688 -0.00000 0.00000 -0.00370 -0.00312 0.12376 X44 -4.83532 -0.00000 0.00000 0.00842 0.00882 -4.82650 Y44 8.89714 -0.00001 0.00000 -0.00503 -0.00590 8.89123 Z44 -0.87342 0.00000 0.00000 -0.00447 -0.00383 -0.87725 X45 -7.66479 0.00001 0.00000 0.00770 0.00811 -7.65668 Y45 8.78403 -0.00000 0.00000 -0.00251 -0.00357 8.78046 Z45 0.94353 -0.00000 0.00000 -0.00549 -0.00485 0.93868 X46 -4.72007 0.00001 0.00000 0.00662 0.00712 -4.71296 Y46 6.19937 0.00001 0.00000 -0.00191 -0.00296 6.19641 Z46 2.23740 0.00000 0.00000 -0.00185 -0.00136 2.23603 X47 -3.90404 -0.00000 0.00000 0.00677 0.00723 -3.89681 Y47 7.57887 -0.00000 0.00000 -0.00088 -0.00197 7.57690 Z47 3.57511 -0.00000 0.00000 -0.00305 -0.00249 3.57262 X48 3.45658 0.00001 0.00000 -0.00259 -0.00178 3.45481 Y48 -3.93821 -0.00001 0.00000 -0.01777 -0.01867 -3.95689 Z48 4.14259 -0.00001 0.00000 0.00552 0.00541 4.14800 X49 4.17798 0.00000 0.00000 -0.00631 -0.00546 4.17252 Y49 -5.14453 0.00001 0.00000 -0.02297 -0.02376 -5.16830 Z49 2.59399 0.00000 0.00000 0.00788 0.00769 2.60169 X50 4.93705 0.00001 0.00000 0.00119 0.00196 4.93900 Y50 -2.53323 -0.00001 0.00000 -0.02063 -0.02151 -2.55474 Z50 4.57289 -0.00000 0.00000 0.00167 0.00163 4.57452 X51 2.87654 0.00001 0.00000 -0.00620 -0.00533 2.87121 Y51 -5.55505 0.00000 0.00000 -0.01103 -0.01208 -5.56713 Z51 6.48807 0.00001 0.00000 0.00922 0.00901 6.49709 X52 4.61705 -0.00001 0.00000 -0.00875 -0.00785 4.60920 Y52 -6.53624 0.00000 0.00000 -0.01449 -0.01552 -6.55176 Z52 7.09370 -0.00000 0.00000 0.01087 0.01060 7.10431 X53 1.04190 -0.00001 0.00000 0.00091 0.00167 1.04358 Y53 -2.53488 0.00001 0.00000 -0.01329 -0.01422 -2.54909 Z53 3.24549 -0.00000 0.00000 0.00324 0.00321 3.24870 X54 -0.98403 -0.00000 0.00000 -0.00476 -0.00393 -0.98796 Y54 -4.53145 -0.00000 0.00000 -0.00907 -0.01002 -4.54147 Z54 2.61872 -0.00001 0.00000 0.00816 0.00803 2.62675 X55 -0.29970 -0.00001 0.00000 -0.00869 -0.00783 -0.30753 Y55 -5.75778 0.00000 0.00000 -0.01443 -0.01528 -5.77305 Z55 1.07133 0.00001 0.00000 0.01068 0.01048 1.08181 X56 -2.71522 0.00001 0.00000 -0.00240 -0.00161 -2.71683 Y56 -3.60246 -0.00000 0.00000 -0.00577 -0.00674 -3.60920 Z56 1.92379 0.00001 0.00000 0.00675 0.00667 1.93047 X57 0.82427 -0.00000 0.00000 -0.01173 -0.01081 0.81347 Y57 -7.51111 -0.00001 0.00000 -0.00687 -0.00795 -7.51907 Z57 5.83840 -0.00000 0.00000 0.01409 0.01379 5.85219 X58 0.41213 0.00000 0.00000 -0.01443 -0.01346 0.39867 Y58 -8.69835 0.00000 0.00000 -0.00220 -0.00339 -8.70174 Z58 7.50800 -0.00001 0.00000 0.01672 0.01635 7.52435 X59 1.50280 -0.00000 0.00000 -0.01564 -0.01468 1.48812 Y59 -8.78549 0.00001 0.00000 -0.01190 -0.01288 -8.79837 Z59 4.32747 0.00001 0.00000 0.01661 0.01623 4.34370 X60 -1.58530 -0.00000 0.00000 -0.00832 -0.00744 -1.59275 Y60 -6.13405 -0.00001 0.00000 -0.00230 -0.00341 -6.13746 Z60 4.96799 -0.00000 0.00000 0.01192 0.01170 4.97969 X61 -3.05974 0.00000 0.00000 -0.01225 -0.01132 -3.07106 Y61 -7.53276 0.00000 0.00000 0.00062 -0.00050 -7.53326 Z61 4.49181 0.00000 0.00000 0.01555 0.01526 4.50706 X62 -2.53709 -0.00001 0.00000 -0.00284 -0.00201 -2.53910 Y62 -4.39879 -0.00000 0.00000 0.00483 0.00358 -4.39522 Z62 7.10226 0.00001 0.00000 0.00859 0.00848 7.11074 X63 -4.28168 0.00001 0.00000 -0.00046 0.00034 -4.28134 Y63 -3.41779 -0.00000 0.00000 0.00817 0.00690 -3.41089 Z63 6.49970 0.00000 0.00000 0.00722 0.00717 6.50687 X64 -3.02060 0.00000 0.00000 -0.00520 -0.00432 -3.02492 Y64 -5.53579 0.00001 0.00000 0.00972 0.00836 -5.52743 Z64 8.78761 -0.00001 0.00000 0.01118 0.01100 8.79862 X65 1.92736 0.00000 0.00000 -0.00074 0.00009 1.92745 Y65 -3.83118 -0.00000 0.00000 -0.00358 -0.00478 -3.83596 Z65 8.63026 0.00001 0.00000 0.00565 0.00555 8.63581 X66 3.40396 -0.00001 0.00000 0.00320 0.00398 3.40794 Y66 -2.44244 -0.00000 0.00000 -0.00636 -0.00754 -2.44998 Z66 9.13754 -0.00000 0.00000 0.00172 0.00169 9.13923 X67 1.53236 0.00000 0.00000 -0.00299 -0.00212 1.53024 Y67 -4.96564 0.00001 0.00000 0.00151 0.00020 -4.96543 Z67 10.34023 -0.00000 0.00000 0.00848 0.00832 10.34855 X68 0.11139 0.00003 0.00000 0.00547 0.00620 0.11759 Y68 -0.84096 -0.00000 0.00000 -0.00605 -0.00712 -0.84808 Z68 5.41879 -0.00001 0.00000 -0.00042 -0.00035 5.41845 X69 1.56536 -0.00004 0.00000 0.00803 0.00871 1.57407 Y69 0.58942 0.00004 0.00000 -0.00735 -0.00841 0.58101 Z69 5.85128 -0.00000 0.00000 -0.00463 -0.00448 5.84680 X70 -1.59960 -0.00000 0.00000 0.00728 0.00797 -1.59163 Y70 0.19021 0.00000 0.00000 -0.00426 -0.00535 0.18486 Z70 4.82303 -0.00000 0.00000 -0.00251 -0.00238 4.82066 X71 -0.48139 -0.00000 0.00000 0.00257 0.00334 -0.47805 Y71 -2.44834 0.00001 0.00000 0.00088 -0.00035 -2.44869 Z71 7.76738 0.00001 0.00000 0.00356 0.00355 7.77093 X72 -1.16430 0.00000 0.00000 0.00642 0.00716 -1.15714 Y72 -1.20646 -0.00000 0.00000 0.00602 0.00468 -1.20178 Z72 9.30003 -0.00000 0.00000 0.00108 0.00114 9.30118 X73 4.43896 -0.00002 0.00000 -0.01224 -0.01151 4.42745 Y73 -2.73685 -0.00001 0.00000 0.02932 0.02903 -2.70782 Z73 -6.01935 -0.00002 0.00000 -0.02893 -0.02898 -6.04833 X74 6.49731 0.00000 0.00000 -0.02916 -0.02839 6.46892 Y74 -3.56682 0.00000 0.00000 0.00285 0.00251 -3.56431 Z74 -4.12305 0.00002 0.00000 -0.02053 -0.02063 -4.14368 X75 9.03150 -0.00004 0.00000 -0.01546 -0.01493 9.01656 Y75 5.13036 -0.00005 0.00000 0.00297 0.00241 5.13277 Z75 1.06714 0.00003 0.00000 0.02738 0.02776 1.09490 X76 6.89942 0.00005 0.00000 -0.01461 -0.01410 6.88533 Y76 5.53261 0.00007 0.00000 0.06923 0.06849 5.60110 Z76 3.04412 0.00006 0.00000 0.01444 0.01485 3.05897 X77 10.79578 -0.00001 0.00000 0.00223 0.00272 10.79850 Y77 6.11592 0.00002 0.00000 -0.02533 -0.02586 6.09006 Z77 1.56671 0.00000 0.00000 0.02065 0.02108 1.58779 X78 9.46908 -0.00001 0.00000 -0.05548 -0.05489 9.41418 Y78 3.10516 -0.00002 0.00000 -0.00847 -0.00901 3.09615 Z78 0.86300 -0.00001 0.00000 0.05369 0.05395 0.91695 X79 7.48171 0.00001 0.00000 -0.01065 -0.01017 7.47154 Y79 6.77534 -0.00001 0.00000 0.11862 0.11782 6.89316 Z79 4.60938 -0.00000 0.00000 -0.02631 -0.02582 4.58356 X80 6.28393 0.00010 0.00000 -0.01471 -0.01413 6.26980 Y80 3.71161 0.00007 0.00000 0.09665 0.09584 3.80745 Z80 3.83325 0.00004 0.00000 0.07747 0.07779 3.91103 X81 4.43070 -0.00002 0.00000 -0.01039 -0.00963 4.42107 Y81 -3.87983 0.00001 0.00000 0.03975 0.03955 -3.84028 Z81 -7.75989 -0.00000 0.00000 -0.03575 -0.03586 -7.79575 X82 2.54789 -0.00003 0.00000 -0.01794 -0.01720 2.53069 Y82 -2.84805 0.00005 0.00000 0.03788 0.03748 -2.81057 Z82 -5.15662 -0.00001 0.00000 -0.04049 -0.04053 -5.19715 X83 8.03368 -0.00000 0.00000 -0.04179 -0.04100 7.99268 Y83 -4.59819 0.00001 0.00000 -0.02438 -0.02462 -4.62281 Z83 -5.07843 0.00000 0.00000 -0.01129 -0.01146 -5.08989 X84 5.72219 -0.00001 0.00000 -0.05417 -0.05336 5.66883 Y84 -4.81481 0.00000 0.00000 0.01994 0.01949 -4.79532 Z84 -2.64811 0.00001 0.00000 -0.01928 -0.01945 -2.66757 X85 2.02888 -0.00002 0.00000 -0.00467 -0.00392 2.02496 Y85 -2.31484 0.00000 0.00000 -0.02216 -0.02283 -2.33767 Z85 -0.77590 0.00001 0.00000 0.00089 0.00088 -0.77502 X86 -3.28727 -0.00001 0.00000 -0.00194 -0.00112 -3.28839 Y86 -5.34983 -0.00000 0.00000 -0.00250 -0.00304 -5.35287 Z86 -6.02584 0.00000 0.00000 -0.00142 -0.00159 -6.02743 X87 -6.14804 -0.00001 0.00000 -0.00244 -0.00160 -6.14964 Y87 -5.90418 -0.00000 0.00000 0.00028 -0.00035 -5.90452 Z87 -5.87837 -0.00001 0.00000 -0.00054 -0.00073 -5.87910 X88 -7.24895 0.00000 0.00000 -0.00125 -0.00047 -7.24942 Y88 -4.36668 -0.00001 0.00000 0.00230 0.00169 -4.36499 Z88 -6.75885 0.00001 0.00000 0.00156 0.00146 -6.75739 X89 -6.58635 -0.00000 0.00000 -0.00489 -0.00400 -6.59035 Y89 -7.68395 0.00001 0.00000 0.00175 0.00116 -7.68279 Z89 -6.87835 0.00001 0.00000 -0.00202 -0.00231 -6.88066 X90 -6.76451 0.00000 0.00000 -0.00164 -0.00079 -6.76531 Y90 -6.09424 0.00000 0.00000 -0.00098 -0.00174 -6.09598 Z90 -3.89456 -0.00001 0.00000 -0.00044 -0.00064 -3.89521 X91 -1.79720 -0.00001 0.00000 -0.00316 -0.00228 -1.79948 Y91 -7.52462 -0.00001 0.00000 -0.00495 -0.00551 -7.53013 Z91 -4.76871 0.00001 0.00000 -0.00427 -0.00457 -4.77328 X92 0.25422 -0.00001 0.00000 -0.00292 -0.00204 0.25217 Y92 -7.15383 -0.00000 0.00000 -0.00612 -0.00661 -7.16044 Z92 -4.83389 0.00000 0.00000 -0.00431 -0.00459 -4.83848 X93 -2.35284 -0.00000 0.00000 -0.00283 -0.00192 -2.35477 Y93 -7.74606 0.00000 0.00000 -0.00670 -0.00739 -7.75345 Z93 -2.77080 -0.00001 0.00000 -0.00439 -0.00470 -2.77550 X94 -2.17603 0.00000 0.00000 -0.00455 -0.00361 -2.17964 Y94 -9.32086 0.00001 0.00000 -0.00361 -0.00412 -9.32498 Z94 -5.76367 0.00001 0.00000 -0.00611 -0.00651 -5.77018 X95 -2.47214 0.00001 0.00000 -0.00303 -0.00224 -2.47437 Y95 -5.08207 -0.00000 0.00000 -0.00029 -0.00064 -5.08271 Z95 -8.81491 -0.00000 0.00000 -0.00153 -0.00169 -8.81660 X96 -2.86846 0.00000 0.00000 -0.00559 -0.00474 -2.87320 Y96 -6.85152 0.00001 0.00000 0.00135 0.00105 -6.85047 Z96 -9.85006 0.00000 0.00000 -0.00330 -0.00356 -9.85362 X97 -3.50832 0.00001 0.00000 -0.00177 -0.00102 -3.50935 Y97 -3.52952 -0.00001 0.00000 0.00191 0.00158 -3.52794 Z97 -9.74581 0.00000 0.00000 0.00076 0.00070 -9.74511 X98 -0.43059 -0.00000 0.00000 -0.00271 -0.00193 -0.43252 Y98 -4.68000 -0.00000 0.00000 -0.00241 -0.00269 -4.68269 Z98 -8.95528 0.00000 0.00000 -0.00214 -0.00228 -8.95756 Item Value Threshold Converged? Maximum Force 0.000222 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.117815 0.001800 NO RMS Displacement 0.017486 0.001200 NO Predicted change in Energy=-1.241529D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.172660D+01 0.438857D+01 0.146387D+02 x 0.146203D+01 0.371610D+01 0.123956D+02 y -0.912452D+00 -0.231922D+01 -0.773609D+01 z -0.105095D+00 -0.267124D+00 -0.891030D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.513157D+03 0.760420D+02 0.846081D+02 aniso 0.516084D+02 0.764758D+01 0.850908D+01 xx 0.511332D+03 0.757716D+02 0.843073D+02 yx -0.647193D+01 -0.959041D+00 -0.106708D+01 yy 0.513127D+03 0.760376D+02 0.846033D+02 zx 0.280730D+02 0.415999D+01 0.462862D+01 zy 0.737875D+01 0.109342D+01 0.121659D+01 zz 0.515011D+03 0.763167D+02 0.849138D+02 ---------------------------------------------------------------------- Dipole orientation: 6 1.96596174 -0.95831443 -1.74782503 1 -0.11708918 -0.30723983 -0.35501801 8 3.82412897 0.34033119 -0.85717588 3 3.81287618 2.64106958 1.76078790 8 0.28041471 2.72427541 2.27167931 6 -0.82176534 0.60098533 2.00306511 8 4.97789660 6.12059427 1.32535058 8 5.36683867 1.33131401 4.85900773 6 5.98775753 7.35591328 3.50685290 1 7.30745168 8.85839538 2.89123719 1 7.02650392 5.93220578 4.60570515 6 3.04723684 7.76183129 0.37380317 1 3.94655233 9.29819476 -0.72518156 1 1.83028804 6.63915979 -0.87872273 6 6.73295613 -0.99393634 4.68960895 1 7.33568338 -1.22040913 2.71397564 1 8.41616436 -0.91205768 5.93332841 6 3.81203993 1.24072220 7.08083398 1 2.08326814 2.30777834 6.64587385 1 4.81847251 2.17200659 8.65674476 6 1.93265547 -3.67326371 -1.13120500 6 1.88213373 -5.86717362 -0.45365566 6 3.19222716 -1.09637840 -6.32105512 1 3.50867883 -3.15600107 -6.17462541 1 4.96672151 -0.15159785 -5.76833087 6 1.07662969 -0.29924099 -4.46122680 6 2.46489724 -0.38884707 -9.04613594 1 3.99896587 -0.96864552 -10.33831257 6 0.00248443 -1.75371557 -9.77568059 1 0.27766451 -3.82328540 -9.68523828 1 -0.52298007 -1.28577103 -11.74351932 6 -1.37736244 -1.66005860 -5.23393760 1 -2.91753591 -1.13176713 -3.93463848 1 -1.12444037 -3.72501244 -5.07194986 6 -2.11979096 -0.95419223 -7.95535730 1 -3.88817625 -1.94139173 -8.46126438 6 -2.52126097 1.92174958 -8.12891062 1 -3.09959419 2.45075678 -10.06625116 1 -4.06373624 2.50514154 -6.84440644 6 0.69413801 2.58025253 -4.69298451 1 2.46091024 3.54302337 -4.15906621 1 -0.76853867 3.20435039 -3.34487998 6 2.06561388 2.48681722 -9.22926478 1 3.83540487 3.48573635 -8.74308593 1 1.57377492 3.01824444 -11.18981164 6 -0.05694917 3.28911160 -7.40916402 1 -0.33936113 5.35415092 -7.52861725 6 -4.56682191 1.06919717 4.75599438 1 -3.65970802 -0.25302974 6.09861084 1 -3.91157375 2.98919496 5.24092323 6 -7.46050348 0.89630172 4.97651867 1 -8.02920926 1.35630362 6.93198807 6 -3.70960692 0.43054255 2.02430515 6 -4.60939336 -2.26886041 1.40208743 1 -3.72159692 -3.62217134 2.72381642 1 -3.98773342 -2.80827865 -0.51247232 6 -8.32781794 -1.79928829 4.31198244 1 -10.40476756 -1.94751949 4.48878460 1 -7.49516219 -3.16985594 5.65197001 6 -7.50451751 -2.43986914 1.59687542 1 -8.11649127 -4.37683651 1.11652778 6 -8.71001685 -0.54626796 -0.25600374 1 -8.14496432 -1.00671802 -2.21502325 1 -10.79324278 -0.68487660 -0.16714544 6 -8.67751382 2.78732958 3.13138022 1 -8.09610697 4.73475916 3.61692906 1 -10.75944756 2.70569024 3.29234784 6 -4.96282511 2.32586360 0.20890875 1 -4.30359527 4.25224016 0.65784545 1 -4.37168159 1.92026841 -1.74858224 6 -7.85764591 2.15517782 0.41345728 1 -8.72521371 3.51230834 -0.91439069 6 4.84277137 -2.98887009 5.57149477 6 3.32839197 -1.58909318 7.63763050 6 3.67701815 8.47209434 4.87139635 6 1.69038390 8.78357311 2.73311161 1 4.14088099 10.26924628 5.81409144 1 2.98837420 7.14976528 6.32460515 1 1.09484376 10.76139027 2.47415991 1 0.00890995 7.62785516 3.12624482 1 5.77002794 -4.71570154 6.27447204 1 3.61199301 -3.51215116 3.97645066 1 4.00930910 -2.08657721 9.54177326 1 1.30147737 -2.05583989 7.55103113 1 0.03385761 -1.06974147 2.98853820 6 1.77585177 -8.50972375 0.41044566 6 0.71023388 -10.18442539 -1.72798623 1 1.92802384 -10.09403762 -3.41912866 1 0.60526790 -12.17223647 -1.09771454 1 -1.20596035 -9.56333660 -2.27030733 6 0.02749680 -8.66341680 2.74497637 1 0.74455513 -7.45984785 4.29006230 1 -1.90119671 -8.02793577 2.26989029 1 -0.07549040 -10.63180637 3.43400678 6 4.45791861 -9.40712420 1.12893397 1 4.39758683 -11.38626520 1.79144599 1 5.74089192 -9.30195405 -0.51228884 1 5.25121524 -8.22602053 2.65371124 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.172660D+01 0.438857D+01 0.146387D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.172660D+01 0.438857D+01 0.146387D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.513157D+03 0.760420D+02 0.846081D+02 aniso 0.516084D+02 0.764758D+01 0.850908D+01 xx 0.495720D+03 0.734581D+02 0.817332D+02 yx -0.139400D+02 -0.206569D+01 -0.229839D+01 yy 0.528530D+03 0.783201D+02 0.871428D+02 zx -0.195099D+02 -0.289107D+01 -0.321675D+01 zy 0.636616D+01 0.943367D+00 0.104964D+01 zz 0.515220D+03 0.763478D+02 0.849484D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-CX3-3-23\Freq\RB3LYP\def2SVPP\C36H57Li1O4\RZEPA\11-Oct-2021\0 \\# freq b3lyp empiricaldispersion=gd3bj scrf=(cpcm,solvent=tetrahydro furan) def2svpp integral=(acc2e=14,grid=superfinegrid,noxctest)\\Title Card Required\\0,1\C,-0.778769,0.62819,-1.092627\H,-0.251205,-0.04447 7,-0.022019\O,0.180337,1.330503,-1.590771\Li,1.932143,1.450982,-1.0266 44\O,1.739938,0.448338,0.563031\C,0.946243,-0.543919,0.471774\O,2.7601 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32,4.921366\C,2.348996,-1.448279,-3.185305\C,3.43823,-1.887479,-2.1818 24\C,4.779263,2.71487,0.564706\C,3.651017,2.927731,1.610878\H,5.712882 ,3.236405,0.829069\H,5.010819,1.643178,0.456679\H,3.959153,3.585356,2. 439178\H,3.325315,1.964099,2.028467\H,2.344626,-2.053116,-4.106357\H,1 .348287,-1.507121,-2.728766\H,4.251239,-2.433256,-2.687392\H,3.028054, -2.547888,-1.401321\H,1.073638,-1.224959,-0.410589\C,-1.739546,-2.8310 08,-3.188736\C,-3.253401,-3.124355,-3.1107\H,-3.83598,-2.310749,-3.576 631\H,-3.485345,-4.066169,-3.639865\H,-3.579627,-3.224933,-2.060914\C, -0.951037,-3.981859,-2.523491\H,0.134525,-3.785642,-2.557983\H,-1.2450 71,-4.09904,-1.466245\H,-1.151507,-4.932385,-3.050004\C,-1.308199,-2.6 89317,-4.664648\H,-1.517924,-3.625669,-5.212427\H,-1.856524,-1.867739, -5.157261\H,-0.22786,-2.47655,-4.73893\\Version=ES64L-G16RevC.01\State =1-A\HF=-1713.4979101\RMSD=7.821e-09\RMSF=3.030e-05\ZeroPoint=0.875133 \Thermal=0.9157999\ETot=-1712.5821102\HTot=-1712.581166\GTot=-1712.701 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