Entering Gaussian System, Link 0=g16 Input=gaussian-8-7.gjf Output=gaussian-8-7.log Initial command: /apps/gaussian/g16-c01-avx/g16/l1.exe "/rds/general/user/rzepa/ephemeral/4662270.pbs/Gau-3064644.inp" -scrdir="/rds/general/user/rzepa/ephemeral/4662270.pbs/" Entering Link 1 = /apps/gaussian/g16-c01-avx/g16/l1.exe PID= 3064645. 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 6-Oct-2021 ****************************************** %Chk=checkpoint.chk %NProcShared=32 Will use up to 32 processors via shared memory. %Mem=57139MB ---------------------------------------------------------------------- # freq b3lyp empiricaldispersion=gd3bj scrf=(cpcm,solvent=tetrahydrofu ran) def2tzvpp 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=44,7=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 -0.73066 0.66587 -1.09298 H -0.2399 -0.0472 -0.0165 O 0.26368 1.32734 -1.57253 Li 2.02624 1.33947 -1.00145 O 1.77675 0.30363 0.55687 C 0.90739 -0.6264 0.46313 O 2.90297 3.02956 -0.46389 O 3.2671 0.40246 -2.22029 C 4.32698 3.11584 -0.62701 H 4.60913 4.16751 -0.73552 H 4.58603 2.57638 -1.53368 C 2.64785 3.36465 0.91199 H 2.64193 4.45388 1.01232 H 1.66979 2.96943 1.16778 C 2.72356 -0.06359 -3.46504 H 1.89188 0.58761 -3.72057 H 3.49256 -0.00351 -4.24203 C 4.00946 -0.68653 -1.63534 H 3.90554 -0.59465 -0.55757 H 5.06143 -0.58459 -1.91056 C -1.18441 -0.49247 -1.86729 C -1.4924 -1.47679 -2.48954 C -2.5892 2.27305 -1.5355 H -3.01798 1.57473 -2.25855 H -1.86276 2.89026 -2.06642 C -1.86094 1.48269 -0.42415 C -3.694 3.14836 -0.92907 H -4.19401 3.69938 -1.7295 C -4.71072 2.25869 -0.20128 H -5.17272 1.5633 -0.90722 H -5.51144 2.87161 0.22118 C -2.89382 0.60816 0.30109 H -2.40522 0.03594 1.08907 H -3.3256 -0.11129 -0.39713 C -3.99911 1.47933 0.91251 H -4.71687 0.83714 1.42851 C -3.37683 2.46453 1.91173 H -4.15766 3.07765 2.36965 H -2.88206 1.91635 2.71806 C -1.25852 2.48866 0.56965 H -0.53176 3.11185 0.04938 H -0.71861 1.95266 1.35157 C -3.07499 4.13632 0.06949 H -2.36356 4.78949 -0.44271 H -3.85364 4.77508 0.4951 C -2.36257 3.35777 1.18411 H -1.91553 4.05874 1.89329 C 1.68751 -2.20426 2.18936 H 2.02923 -2.86033 1.38323 H 2.50331 -1.51571 2.4158 C 1.32492 -3.03362 3.42803 H 2.20269 -3.59837 3.7519 C 0.46087 -1.39144 1.70789 C -0.66445 -2.38288 1.37288 H -0.33519 -3.04738 0.56966 H -1.53826 -1.84847 1.00034 C 0.18543 -4.00226 3.08324 H -0.07161 -4.60465 3.95861 H 0.50511 -4.69237 2.29774 C -1.03833 -3.20411 2.61336 H -1.85021 -3.89059 2.36169 C -1.49268 -2.25737 3.73432 H -2.37285 -1.69357 3.41358 H -1.7826 -2.83452 4.61639 C 0.87142 -2.09288 4.55302 H 1.68358 -1.41229 4.82209 H 0.62383 -2.67141 5.44703 C 0.01616 -0.46631 2.84813 H 0.81771 0.23757 3.07768 H -0.84538 0.12191 2.53055 C -0.35201 -1.29148 4.08793 H -0.6757 -0.61933 4.88624 C 2.31692 -1.50213 -3.18321 C 3.3995 -1.98557 -2.19797 C 4.90971 2.51191 0.65275 C 3.79569 2.73059 1.70694 H 5.84821 2.98918 0.92828 H 5.10137 1.44924 0.51594 H 4.1178 3.3789 2.51961 H 3.47647 1.78065 2.12733 H 2.27184 -2.10626 -4.08761 H 1.33489 -1.51137 -2.71491 H 4.16074 -2.57486 -2.70643 H 2.97414 -2.60125 -1.40819 H 0.98394 -1.30755 -0.40841 C -1.85327 -2.69118 -3.22735 C -3.3726 -2.91836 -3.12531 H -3.91899 -2.07945 -3.55599 H -3.65003 -3.82519 -3.66481 H -3.67749 -3.02826 -2.08476 C -1.10817 -3.89002 -2.60896 H -0.0295 -3.74697 -2.66547 H -1.38195 -4.0167 -1.56198 H -1.36519 -4.80335 -3.14762 C -1.44782 -2.53587 -4.70455 H -1.70909 -3.43912 -5.25797 H -1.96311 -1.69058 -5.1603 H -0.37447 -2.37301 -4.79617 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 -0.730664 0.665865 -1.092978 2 1 0 -0.239904 -0.047204 -0.016500 3 8 0 0.263683 1.327340 -1.572531 4 3 0 2.026236 1.339466 -1.001446 5 8 0 1.776748 0.303628 0.556873 6 6 0 0.907394 -0.626397 0.463127 7 8 0 2.902965 3.029560 -0.463885 8 8 0 3.267096 0.402459 -2.220294 9 6 0 4.326984 3.115841 -0.627005 10 1 0 4.609127 4.167507 -0.735523 11 1 0 4.586028 2.576383 -1.533677 12 6 0 2.647854 3.364654 0.911988 13 1 0 2.641925 4.453880 1.012317 14 1 0 1.669789 2.969429 1.167778 15 6 0 2.723555 -0.063594 -3.465041 16 1 0 1.891883 0.587607 -3.720566 17 1 0 3.492561 -0.003505 -4.242031 18 6 0 4.009463 -0.686533 -1.635338 19 1 0 3.905543 -0.594653 -0.557572 20 1 0 5.061427 -0.584594 -1.910557 21 6 0 -1.184413 -0.492472 -1.867291 22 6 0 -1.492404 -1.476792 -2.489543 23 6 0 -2.589196 2.273047 -1.535495 24 1 0 -3.017980 1.574733 -2.258545 25 1 0 -1.862764 2.890264 -2.066422 26 6 0 -1.860941 1.482687 -0.424146 27 6 0 -3.694004 3.148362 -0.929072 28 1 0 -4.194014 3.699375 -1.729504 29 6 0 -4.710719 2.258690 -0.201277 30 1 0 -5.172721 1.563298 -0.907220 31 1 0 -5.511443 2.871607 0.221182 32 6 0 -2.893820 0.608157 0.301089 33 1 0 -2.405223 0.035940 1.089069 34 1 0 -3.325595 -0.111293 -0.397128 35 6 0 -3.999111 1.479327 0.912514 36 1 0 -4.716867 0.837141 1.428510 37 6 0 -3.376830 2.464534 1.911726 38 1 0 -4.157665 3.077653 2.369648 39 1 0 -2.882064 1.916346 2.718055 40 6 0 -1.258519 2.488664 0.569646 41 1 0 -0.531756 3.111853 0.049384 42 1 0 -0.718606 1.952655 1.351572 43 6 0 -3.074992 4.136324 0.069490 44 1 0 -2.363563 4.789493 -0.442705 45 1 0 -3.853639 4.775081 0.495104 46 6 0 -2.362565 3.357769 1.184112 47 1 0 -1.915531 4.058741 1.893287 48 6 0 1.687512 -2.204259 2.189359 49 1 0 2.029234 -2.860325 1.383229 50 1 0 2.503311 -1.515710 2.415804 51 6 0 1.324917 -3.033617 3.428031 52 1 0 2.202688 -3.598368 3.751897 53 6 0 0.460865 -1.391439 1.707887 54 6 0 -0.664445 -2.382881 1.372883 55 1 0 -0.335185 -3.047376 0.569657 56 1 0 -1.538257 -1.848470 1.000344 57 6 0 0.185431 -4.002262 3.083243 58 1 0 -0.071607 -4.604649 3.958612 59 1 0 0.505111 -4.692369 2.297742 60 6 0 -1.038326 -3.204107 2.613359 61 1 0 -1.850214 -3.890588 2.361686 62 6 0 -1.492675 -2.257366 3.734320 63 1 0 -2.372853 -1.693570 3.413581 64 1 0 -1.782602 -2.834516 4.616389 65 6 0 0.871417 -2.092877 4.553017 66 1 0 1.683582 -1.412285 4.822086 67 1 0 0.623828 -2.671413 5.447034 68 6 0 0.016159 -0.466306 2.848125 69 1 0 0.817709 0.237571 3.077684 70 1 0 -0.845377 0.121907 2.530550 71 6 0 -0.352014 -1.291484 4.087926 72 1 0 -0.675704 -0.619332 4.886237 73 6 0 2.316919 -1.502131 -3.183205 74 6 0 3.399498 -1.985574 -2.197973 75 6 0 4.909707 2.511910 0.652753 76 6 0 3.795685 2.730591 1.706935 77 1 0 5.848207 2.989178 0.928284 78 1 0 5.101365 1.449244 0.515936 79 1 0 4.117803 3.378901 2.519609 80 1 0 3.476472 1.780652 2.127328 81 1 0 2.271842 -2.106262 -4.087613 82 1 0 1.334892 -1.511371 -2.714906 83 1 0 4.160738 -2.574860 -2.706427 84 1 0 2.974139 -2.601254 -1.408194 85 1 0 0.983939 -1.307550 -0.408410 86 6 0 -1.853273 -2.691176 -3.227346 87 6 0 -3.372596 -2.918355 -3.125307 88 1 0 -3.918990 -2.079449 -3.555989 89 1 0 -3.650028 -3.825188 -3.664814 90 1 0 -3.677494 -3.028262 -2.084758 91 6 0 -1.108172 -3.890023 -2.608959 92 1 0 -0.029497 -3.746974 -2.665468 93 1 0 -1.381954 -4.016700 -1.561979 94 1 0 -1.365188 -4.803352 -3.147618 95 6 0 -1.447816 -2.535874 -4.704550 96 1 0 -1.709089 -3.439118 -5.257966 97 1 0 -1.963113 -1.690581 -5.160303 98 1 0 -0.374466 -2.373007 -4.796171 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0828698 0.0756333 0.0738126 Standard basis: def2TZVPP (5D, 7F) There are 2315 symmetry adapted cartesian basis functions of A symmetry. There are 2057 symmetry adapted basis functions of A symmetry. 2057 basis functions, 3035 primitive gaussians, 2315 cartesian basis functions 154 alpha electrons 154 beta electrons nuclear repulsion energy 5444.8901355303 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 = 5444.6564699259 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= 313236 NPrTT= 809423 LenC2= 240933 LenP2D= 435512. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 2057 RedAO= T EigKep= 1.52D-06 NBF= 2057 NBsUse= 2057 1.00D-06 EigRej= -1.00D+00 NBFU= 2057 ExpMin= 2.89D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+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= 85322667. Iteration 1 A*A^-1 deviation from unit magnitude is 1.98D-14 for 5322. Iteration 1 A*A^-1 deviation from orthogonality is 3.47D-15 for 5316 1766. Iteration 1 A^-1*A deviation from unit magnitude is 1.98D-14 for 5322. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3697 2622. Error on total polarization charges = 0.02193 SCF Done: E(RB3LYP) = -1715.49711811 A.U. after 14 cycles NFock= 14 Conv=0.20D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 2057 NBasis= 2057 NAE= 154 NBE= 154 NFC= 0 NFV= 0 NROrb= 2057 NOA= 154 NOB= 154 NVA= 1903 NVB= 1903 **** Warning!!: The largest alpha MO coefficient is 0.83148364D+02 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 313236 NPrTT= 809423 LenC2= 240933 LenP2D= 435512. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 3 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 25 centers at a time, making 4 passes. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 1.00D-14. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 1.00D-14. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 1.00D-14. 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= 2.93D-13 1.00D-09 XBig12= 3.38D+02 6.50D+00. AX will form 39 AO Fock derivatives at one time. 294 vectors produced by pass 1 Test12= 2.93D-13 1.00D-09 XBig12= 4.70D+01 8.24D-01. 294 vectors produced by pass 2 Test12= 2.93D-13 1.00D-09 XBig12= 6.49D-01 9.45D-02. 294 vectors produced by pass 3 Test12= 2.93D-13 1.00D-09 XBig12= 3.12D-03 3.15D-03. 294 vectors produced by pass 4 Test12= 2.93D-13 1.00D-09 XBig12= 6.78D-06 1.26D-04. 214 vectors produced by pass 5 Test12= 2.93D-13 1.00D-09 XBig12= 9.79D-09 4.22D-06. 33 vectors produced by pass 6 Test12= 2.93D-13 1.00D-09 XBig12= 1.17D-11 1.39D-07. 3 vectors produced by pass 7 Test12= 2.93D-13 1.00D-09 XBig12= 1.35D-14 7.45D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 1720 with 297 vectors. Isotropic polarizability for W= 0.000000 571.39 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.14308 -19.14191 -19.06973 -19.06563 -10.24782 Alpha occ. eigenvalues -- -10.22316 -10.21605 -10.21529 -10.21494 -10.21351 Alpha occ. eigenvalues -- -10.20650 -10.17162 -10.17032 -10.16948 -10.16945 Alpha occ. eigenvalues -- -10.16656 -10.16622 -10.16391 -10.16337 -10.16282 Alpha occ. eigenvalues -- -10.16282 -10.16254 -10.16247 -10.16240 -10.16236 Alpha occ. eigenvalues -- -10.16217 -10.16117 -10.15651 -10.15646 -10.15504 Alpha occ. eigenvalues -- -10.15486 -10.15482 -10.15371 -10.15363 -10.15324 Alpha occ. eigenvalues -- -10.15322 -10.15318 -10.15224 -10.15216 -10.14885 Alpha occ. eigenvalues -- -1.88635 -1.04810 -1.04593 -0.99182 -0.97971 Alpha occ. eigenvalues -- -0.86879 -0.86722 -0.83494 -0.78319 -0.78055 Alpha occ. eigenvalues -- -0.77947 -0.77400 -0.76517 -0.76501 -0.76366 Alpha occ. eigenvalues -- -0.76318 -0.74174 -0.74051 -0.73972 -0.69129 Alpha occ. eigenvalues -- -0.69115 -0.66632 -0.66394 -0.66212 -0.66157 Alpha occ. eigenvalues -- -0.65420 -0.62735 -0.60420 -0.60192 -0.59556 Alpha occ. eigenvalues -- -0.59366 -0.59270 -0.58366 -0.58074 -0.57862 Alpha occ. eigenvalues -- -0.57784 -0.56005 -0.54353 -0.52059 -0.51392 Alpha occ. eigenvalues -- -0.51258 -0.50669 -0.49391 -0.49233 -0.48321 Alpha occ. eigenvalues -- -0.46856 -0.46549 -0.45830 -0.45716 -0.45288 Alpha occ. eigenvalues -- -0.45013 -0.44992 -0.44880 -0.44640 -0.44518 Alpha occ. eigenvalues -- -0.44497 -0.44432 -0.44229 -0.43157 -0.42792 Alpha occ. eigenvalues -- -0.42281 -0.42128 -0.40888 -0.40834 -0.40570 Alpha occ. eigenvalues -- -0.40359 -0.40290 -0.40199 -0.39795 -0.39731 Alpha occ. eigenvalues -- -0.39619 -0.39578 -0.39220 -0.39124 -0.38989 Alpha occ. eigenvalues -- -0.38626 -0.38546 -0.38173 -0.37090 -0.36441 Alpha occ. eigenvalues -- -0.36116 -0.35886 -0.35391 -0.35293 -0.34628 Alpha occ. eigenvalues -- -0.34423 -0.34063 -0.33893 -0.33775 -0.33101 Alpha occ. eigenvalues -- -0.32799 -0.32722 -0.32593 -0.32407 -0.32299 Alpha occ. eigenvalues -- -0.32189 -0.32135 -0.32092 -0.31992 -0.31844 Alpha occ. eigenvalues -- -0.30687 -0.29893 -0.29483 -0.28034 -0.27995 Alpha occ. eigenvalues -- -0.27780 -0.27706 -0.27646 -0.27139 -0.26617 Alpha occ. eigenvalues -- -0.26116 -0.23602 -0.23113 -0.21888 Alpha virt. eigenvalues -- -0.03740 0.00841 0.02071 0.02798 0.02858 Alpha virt. eigenvalues -- 0.04148 0.04536 0.04546 0.04847 0.05344 Alpha virt. eigenvalues -- 0.05466 0.05906 0.05994 0.06635 0.06733 Alpha virt. eigenvalues -- 0.06932 0.07158 0.07260 0.07508 0.07651 Alpha virt. eigenvalues -- 0.08023 0.08249 0.08425 0.08703 0.08953 Alpha virt. eigenvalues -- 0.09027 0.09456 0.09553 0.09675 0.09754 Alpha virt. eigenvalues -- 0.10205 0.10313 0.10675 0.10804 0.11077 Alpha virt. eigenvalues -- 0.11232 0.11335 0.11895 0.12143 0.12612 Alpha virt. eigenvalues -- 0.12798 0.12935 0.13296 0.13428 0.13489 Alpha virt. eigenvalues -- 0.13825 0.14114 0.14271 0.14352 0.14523 Alpha virt. eigenvalues -- 0.14706 0.14757 0.14989 0.15083 0.15401 Alpha virt. eigenvalues -- 0.15482 0.15694 0.15812 0.16060 0.16115 Alpha virt. eigenvalues -- 0.16285 0.16615 0.16809 0.17100 0.17341 Alpha virt. eigenvalues -- 0.17718 0.17882 0.18309 0.18434 0.18496 Alpha virt. eigenvalues -- 0.18985 0.19234 0.19325 0.19792 0.19831 Alpha virt. eigenvalues -- 0.20180 0.20467 0.20583 0.20768 0.21149 Alpha virt. eigenvalues -- 0.21313 0.21547 0.21939 0.22322 0.22470 Alpha virt. eigenvalues -- 0.22525 0.22786 0.22941 0.23219 0.23467 Alpha virt. eigenvalues -- 0.23644 0.23795 0.23908 0.24040 0.24368 Alpha virt. eigenvalues -- 0.24569 0.24875 0.24940 0.25048 0.25215 Alpha virt. eigenvalues -- 0.25448 0.25700 0.25855 0.26129 0.26369 Alpha virt. eigenvalues -- 0.26504 0.26717 0.27146 0.27291 0.27555 Alpha virt. eigenvalues -- 0.27756 0.27898 0.28259 0.28586 0.28793 Alpha virt. eigenvalues -- 0.28837 0.29204 0.29484 0.29728 0.29996 Alpha virt. eigenvalues -- 0.30127 0.30159 0.30648 0.31009 0.31447 Alpha virt. eigenvalues -- 0.31823 0.32043 0.32203 0.32664 0.32817 Alpha virt. eigenvalues -- 0.33238 0.33523 0.33914 0.34305 0.34756 Alpha virt. eigenvalues -- 0.34979 0.35174 0.35314 0.35699 0.36195 Alpha virt. eigenvalues -- 0.36256 0.36597 0.36631 0.36935 0.37029 Alpha virt. eigenvalues -- 0.37201 0.37520 0.37864 0.37867 0.37990 Alpha virt. eigenvalues -- 0.38243 0.38524 0.38573 0.38901 0.39103 Alpha virt. eigenvalues -- 0.39249 0.39476 0.39614 0.39864 0.40100 Alpha virt. eigenvalues -- 0.40111 0.40416 0.40542 0.40773 0.40889 Alpha virt. eigenvalues -- 0.40967 0.41109 0.41190 0.41573 0.41709 Alpha virt. eigenvalues -- 0.41920 0.42019 0.42414 0.42512 0.42679 Alpha virt. eigenvalues -- 0.42856 0.42973 0.43109 0.43429 0.43469 Alpha virt. eigenvalues -- 0.43579 0.43670 0.43856 0.43876 0.44160 Alpha virt. eigenvalues -- 0.44346 0.44562 0.44856 0.45057 0.45137 Alpha virt. eigenvalues -- 0.45260 0.45508 0.45582 0.45784 0.46095 Alpha virt. eigenvalues -- 0.46167 0.46346 0.46570 0.46757 0.46895 Alpha virt. eigenvalues -- 0.47161 0.47192 0.47202 0.47459 0.47761 Alpha virt. eigenvalues -- 0.47910 0.48065 0.48159 0.48329 0.48433 Alpha virt. eigenvalues -- 0.48792 0.48860 0.49041 0.49230 0.49338 Alpha virt. eigenvalues -- 0.49671 0.49843 0.50071 0.50464 0.50690 Alpha virt. eigenvalues -- 0.51074 0.51139 0.51291 0.51495 0.51709 Alpha virt. eigenvalues -- 0.51876 0.52139 0.52356 0.52694 0.52953 Alpha virt. eigenvalues -- 0.53298 0.53411 0.53544 0.53853 0.54168 Alpha virt. eigenvalues -- 0.54290 0.54564 0.54721 0.55466 0.55689 Alpha virt. eigenvalues -- 0.55758 0.55912 0.56328 0.56577 0.56826 Alpha virt. eigenvalues -- 0.56998 0.57506 0.57886 0.58191 0.58246 Alpha virt. eigenvalues -- 0.58565 0.58913 0.58975 0.59294 0.59771 Alpha virt. eigenvalues -- 0.60273 0.60517 0.61078 0.61300 0.61523 Alpha virt. eigenvalues -- 0.61687 0.61818 0.62040 0.62295 0.62869 Alpha virt. eigenvalues -- 0.62924 0.63360 0.63697 0.63787 0.64021 Alpha virt. eigenvalues -- 0.64683 0.65254 0.65444 0.65703 0.66393 Alpha virt. eigenvalues -- 0.66613 0.66917 0.67386 0.67501 0.68185 Alpha virt. eigenvalues -- 0.68203 0.68639 0.68774 0.69179 0.69305 Alpha virt. eigenvalues -- 0.69712 0.70058 0.70299 0.71309 0.71406 Alpha virt. eigenvalues -- 0.71909 0.72168 0.72213 0.72391 0.72670 Alpha virt. eigenvalues -- 0.72932 0.73109 0.73303 0.74053 0.74184 Alpha virt. eigenvalues -- 0.74585 0.75090 0.75390 0.75520 0.75772 Alpha virt. eigenvalues -- 0.76161 0.76403 0.77019 0.77155 0.77394 Alpha virt. eigenvalues -- 0.77970 0.78097 0.78580 0.78792 0.79056 Alpha virt. eigenvalues -- 0.79316 0.79436 0.79774 0.79977 0.80194 Alpha virt. eigenvalues -- 0.80618 0.80815 0.81253 0.81500 0.81533 Alpha virt. eigenvalues -- 0.82118 0.82220 0.82487 0.82831 0.83067 Alpha virt. eigenvalues -- 0.83154 0.83321 0.83534 0.83664 0.83868 Alpha virt. eigenvalues -- 0.84441 0.84882 0.84965 0.85450 0.85701 Alpha virt. eigenvalues -- 0.85850 0.85976 0.86309 0.86739 0.87059 Alpha virt. eigenvalues -- 0.87575 0.87681 0.88016 0.88441 0.88532 Alpha virt. eigenvalues -- 0.89026 0.89306 0.89462 0.89890 0.90177 Alpha virt. eigenvalues -- 0.90424 0.90822 0.90926 0.91189 0.91919 Alpha virt. eigenvalues -- 0.92108 0.92364 0.92649 0.93122 0.93291 Alpha virt. eigenvalues -- 0.93733 0.93753 0.94173 0.94271 0.94558 Alpha virt. eigenvalues -- 0.94846 0.95082 0.95489 0.95710 0.95945 Alpha virt. eigenvalues -- 0.96519 0.97040 0.97389 0.97526 0.98118 Alpha virt. eigenvalues -- 0.98410 0.98705 0.98818 0.99126 0.99438 Alpha virt. eigenvalues -- 0.99788 0.99878 1.00115 1.00650 1.01046 Alpha virt. eigenvalues -- 1.01134 1.01203 1.01694 1.01941 1.02249 Alpha virt. eigenvalues -- 1.02331 1.02525 1.02833 1.02956 1.03205 Alpha virt. eigenvalues -- 1.03539 1.03679 1.04087 1.04544 1.04889 Alpha virt. eigenvalues -- 1.05018 1.05296 1.05492 1.05842 1.06030 Alpha virt. eigenvalues -- 1.06282 1.06621 1.07044 1.07425 1.07716 Alpha virt. eigenvalues -- 1.07985 1.08106 1.08357 1.08440 1.08651 Alpha virt. eigenvalues -- 1.08874 1.09116 1.09465 1.09688 1.09839 Alpha virt. eigenvalues -- 1.09972 1.10139 1.10394 1.10608 1.10788 Alpha virt. eigenvalues -- 1.11073 1.11359 1.11492 1.11810 1.12328 Alpha virt. eigenvalues -- 1.12524 1.12624 1.12728 1.13227 1.13452 Alpha virt. eigenvalues -- 1.13495 1.13818 1.13869 1.14191 1.14512 Alpha virt. eigenvalues -- 1.14695 1.15124 1.15331 1.15546 1.15761 Alpha virt. eigenvalues -- 1.15961 1.16259 1.16733 1.17086 1.17357 Alpha virt. eigenvalues -- 1.17554 1.17844 1.17901 1.18055 1.18237 Alpha virt. eigenvalues -- 1.18756 1.19017 1.19336 1.19559 1.19741 Alpha virt. eigenvalues -- 1.19871 1.20312 1.20684 1.20735 1.21224 Alpha virt. eigenvalues -- 1.21545 1.21691 1.21944 1.21985 1.22186 Alpha virt. eigenvalues -- 1.22589 1.23276 1.23475 1.23885 1.24075 Alpha virt. eigenvalues -- 1.24233 1.24351 1.24674 1.24921 1.25028 Alpha virt. eigenvalues -- 1.25162 1.25406 1.25496 1.25992 1.26127 Alpha virt. eigenvalues -- 1.26380 1.26737 1.26920 1.27341 1.27411 Alpha virt. eigenvalues -- 1.27706 1.27918 1.27998 1.28702 1.28943 Alpha virt. eigenvalues -- 1.29320 1.29484 1.29713 1.30025 1.30146 Alpha virt. eigenvalues -- 1.30360 1.30368 1.30823 1.31442 1.31685 Alpha virt. eigenvalues -- 1.32094 1.32171 1.32632 1.32742 1.33219 Alpha virt. eigenvalues -- 1.33281 1.33534 1.33729 1.34307 1.34913 Alpha virt. eigenvalues -- 1.35084 1.35479 1.35689 1.36013 1.36358 Alpha virt. eigenvalues -- 1.36703 1.36823 1.37250 1.37380 1.37640 Alpha virt. eigenvalues -- 1.37794 1.38058 1.38397 1.38523 1.38830 Alpha virt. eigenvalues -- 1.39119 1.39345 1.39452 1.39814 1.40351 Alpha virt. eigenvalues -- 1.40636 1.40883 1.41038 1.41310 1.41506 Alpha virt. eigenvalues -- 1.41872 1.42250 1.42314 1.42575 1.42660 Alpha virt. eigenvalues -- 1.43251 1.43414 1.43710 1.44109 1.44328 Alpha virt. eigenvalues -- 1.44564 1.44797 1.44935 1.45351 1.45480 Alpha virt. eigenvalues -- 1.45812 1.46397 1.46680 1.46772 1.47196 Alpha virt. eigenvalues -- 1.47223 1.47681 1.47912 1.48088 1.48163 Alpha virt. eigenvalues -- 1.48622 1.48873 1.48993 1.49193 1.49383 Alpha virt. eigenvalues -- 1.49788 1.50172 1.50312 1.50438 1.50902 Alpha virt. eigenvalues -- 1.51044 1.51346 1.51687 1.51861 1.52106 Alpha virt. eigenvalues -- 1.52329 1.52451 1.52641 1.53050 1.53195 Alpha virt. eigenvalues -- 1.53287 1.53854 1.54365 1.54398 1.54628 Alpha virt. eigenvalues -- 1.55044 1.55344 1.55784 1.56063 1.56082 Alpha virt. eigenvalues -- 1.56172 1.56432 1.56560 1.56858 1.57233 Alpha virt. eigenvalues -- 1.57592 1.57765 1.58237 1.58338 1.58474 Alpha virt. eigenvalues -- 1.58854 1.58914 1.59265 1.59601 1.59928 Alpha virt. eigenvalues -- 1.60278 1.60549 1.60797 1.61269 1.61338 Alpha virt. eigenvalues -- 1.61877 1.62113 1.62530 1.62946 1.63028 Alpha virt. eigenvalues -- 1.63322 1.63635 1.64021 1.64218 1.64694 Alpha virt. eigenvalues -- 1.65201 1.65632 1.65770 1.66233 1.66278 Alpha virt. eigenvalues -- 1.66526 1.66909 1.67182 1.67826 1.68096 Alpha virt. eigenvalues -- 1.68180 1.68446 1.68737 1.69053 1.69175 Alpha virt. eigenvalues -- 1.69575 1.69840 1.70202 1.70633 1.70832 Alpha virt. eigenvalues -- 1.71202 1.71408 1.71742 1.72032 1.72488 Alpha virt. eigenvalues -- 1.72592 1.72753 1.73390 1.73516 1.73788 Alpha virt. eigenvalues -- 1.74069 1.74171 1.74496 1.74811 1.75358 Alpha virt. eigenvalues -- 1.75938 1.76571 1.76838 1.77292 1.77353 Alpha virt. eigenvalues -- 1.77700 1.77901 1.78959 1.79176 1.79493 Alpha virt. eigenvalues -- 1.80043 1.81018 1.81552 1.81856 1.82265 Alpha virt. eigenvalues -- 1.82597 1.83342 1.83636 1.84174 1.84361 Alpha virt. eigenvalues -- 1.85515 1.85994 1.87047 1.87461 1.88082 Alpha virt. eigenvalues -- 1.88360 1.88889 1.89561 1.89915 1.90449 Alpha virt. eigenvalues -- 1.90964 1.91515 1.92425 1.92621 1.92749 Alpha virt. eigenvalues -- 1.93867 1.94581 1.94976 1.95823 1.96419 Alpha virt. eigenvalues -- 1.96791 1.97243 1.97522 1.97677 1.98219 Alpha virt. eigenvalues -- 1.98480 1.99038 1.99165 1.99859 2.00023 Alpha virt. eigenvalues -- 2.01032 2.01408 2.01672 2.02381 2.02598 Alpha virt. eigenvalues -- 2.03790 2.04541 2.04900 2.06076 2.06349 Alpha virt. eigenvalues -- 2.06961 2.07649 2.07881 2.08103 2.08567 Alpha virt. eigenvalues -- 2.09296 2.09468 2.09940 2.10067 2.10511 Alpha virt. eigenvalues -- 2.11030 2.11681 2.12609 2.12922 2.13454 Alpha virt. eigenvalues -- 2.13777 2.14068 2.14502 2.15037 2.15510 Alpha virt. eigenvalues -- 2.15922 2.16121 2.17004 2.17880 2.19210 Alpha virt. eigenvalues -- 2.19319 2.19788 2.20286 2.21139 2.21476 Alpha virt. eigenvalues -- 2.21705 2.22134 2.22440 2.22929 2.23430 Alpha virt. eigenvalues -- 2.23757 2.24174 2.24743 2.25071 2.25233 Alpha virt. eigenvalues -- 2.25344 2.25856 2.26044 2.26236 2.26330 Alpha virt. eigenvalues -- 2.27314 2.27594 2.27686 2.28381 2.29236 Alpha virt. eigenvalues -- 2.30316 2.30585 2.30777 2.31229 2.31802 Alpha virt. eigenvalues -- 2.32223 2.32433 2.32994 2.33116 2.33722 Alpha virt. eigenvalues -- 2.34558 2.35066 2.35339 2.36196 2.37069 Alpha virt. eigenvalues -- 2.37202 2.37557 2.38259 2.38537 2.39207 Alpha virt. eigenvalues -- 2.39595 2.39956 2.40334 2.40932 2.41453 Alpha virt. eigenvalues -- 2.42026 2.42725 2.43146 2.44084 2.44465 Alpha virt. eigenvalues -- 2.44894 2.45481 2.46599 2.48201 2.48616 Alpha virt. eigenvalues -- 2.49127 2.49558 2.49804 2.49909 2.50122 Alpha virt. eigenvalues -- 2.50412 2.50550 2.51343 2.51523 2.51794 Alpha virt. eigenvalues -- 2.52115 2.52384 2.52811 2.53286 2.53557 Alpha virt. eigenvalues -- 2.54105 2.54232 2.54404 2.54615 2.54997 Alpha virt. eigenvalues -- 2.55141 2.55499 2.55889 2.56668 2.56925 Alpha virt. eigenvalues -- 2.57194 2.57719 2.58067 2.58430 2.58735 Alpha virt. eigenvalues -- 2.58906 2.59107 2.59320 2.59520 2.59963 Alpha virt. eigenvalues -- 2.60444 2.60634 2.61040 2.61564 2.61585 Alpha virt. eigenvalues -- 2.61790 2.62393 2.62747 2.63018 2.63317 Alpha virt. eigenvalues -- 2.63470 2.63813 2.64182 2.64580 2.64903 Alpha virt. eigenvalues -- 2.65360 2.65554 2.66188 2.66695 2.67100 Alpha virt. eigenvalues -- 2.67807 2.67906 2.68195 2.68298 2.68587 Alpha virt. eigenvalues -- 2.69076 2.70053 2.70349 2.71571 2.71707 Alpha virt. eigenvalues -- 2.72310 2.72893 2.73208 2.74030 2.74249 Alpha virt. eigenvalues -- 2.75123 2.75225 2.75639 2.75955 2.76804 Alpha virt. eigenvalues -- 2.77104 2.77148 2.77522 2.77791 2.77970 Alpha virt. eigenvalues -- 2.78213 2.78521 2.79195 2.79437 2.79721 Alpha virt. eigenvalues -- 2.79837 2.80181 2.80745 2.81326 2.81433 Alpha virt. eigenvalues -- 2.81594 2.81757 2.81948 2.82412 2.82692 Alpha virt. eigenvalues -- 2.82866 2.83128 2.83258 2.83869 2.83980 Alpha virt. eigenvalues -- 2.84578 2.84871 2.85691 2.85934 2.86150 Alpha virt. eigenvalues -- 2.86366 2.86537 2.86993 2.87113 2.87379 Alpha virt. eigenvalues -- 2.87540 2.87811 2.87992 2.88358 2.88421 Alpha virt. eigenvalues -- 2.88715 2.88894 2.89628 2.89710 2.90026 Alpha virt. eigenvalues -- 2.90535 2.90567 2.90946 2.91216 2.91611 Alpha virt. eigenvalues -- 2.91635 2.92050 2.92384 2.92509 2.93048 Alpha virt. eigenvalues -- 2.93263 2.94002 2.94254 2.94447 2.94510 Alpha virt. eigenvalues -- 2.95032 2.95098 2.95531 2.95666 2.96393 Alpha virt. eigenvalues -- 2.96497 2.97209 2.97459 2.97658 2.97913 Alpha virt. eigenvalues -- 2.98332 2.98846 2.99593 3.00076 3.00195 Alpha virt. eigenvalues -- 3.00596 3.01445 3.01571 3.01881 3.02011 Alpha virt. eigenvalues -- 3.02442 3.02577 3.02964 3.03082 3.03610 Alpha virt. eigenvalues -- 3.03861 3.04228 3.04601 3.04828 3.05012 Alpha virt. eigenvalues -- 3.05387 3.05515 3.06033 3.06046 3.06289 Alpha virt. eigenvalues -- 3.06651 3.06705 3.07121 3.07471 3.07824 Alpha virt. eigenvalues -- 3.08044 3.08327 3.08827 3.09088 3.09363 Alpha virt. eigenvalues -- 3.09581 3.09806 3.10464 3.10654 3.10892 Alpha virt. eigenvalues -- 3.11483 3.11821 3.12080 3.12177 3.12760 Alpha virt. eigenvalues -- 3.13226 3.13433 3.13994 3.14367 3.14598 Alpha virt. eigenvalues -- 3.14649 3.15074 3.15509 3.15894 3.16106 Alpha virt. eigenvalues -- 3.16222 3.16390 3.16514 3.16756 3.16889 Alpha virt. eigenvalues -- 3.17245 3.17415 3.17777 3.17882 3.17952 Alpha virt. eigenvalues -- 3.18265 3.18652 3.18735 3.18964 3.19452 Alpha virt. eigenvalues -- 3.19548 3.19697 3.19868 3.20084 3.20206 Alpha virt. eigenvalues -- 3.20434 3.20627 3.20946 3.21135 3.21521 Alpha virt. eigenvalues -- 3.21689 3.21842 3.22068 3.22436 3.22614 Alpha virt. eigenvalues -- 3.23015 3.23319 3.23589 3.23857 3.23940 Alpha virt. eigenvalues -- 3.24010 3.24243 3.24566 3.24677 3.25220 Alpha virt. eigenvalues -- 3.25323 3.25799 3.25881 3.26144 3.26320 Alpha virt. eigenvalues -- 3.26449 3.26696 3.27134 3.27363 3.27437 Alpha virt. eigenvalues -- 3.27761 3.28019 3.28346 3.28531 3.28823 Alpha virt. eigenvalues -- 3.29410 3.29579 3.29811 3.30058 3.30228 Alpha virt. eigenvalues -- 3.30613 3.31002 3.31278 3.31674 3.32051 Alpha virt. eigenvalues -- 3.32428 3.32756 3.32887 3.33118 3.33703 Alpha virt. eigenvalues -- 3.33821 3.34141 3.34278 3.34566 3.34806 Alpha virt. eigenvalues -- 3.35051 3.35519 3.35674 3.35791 3.36048 Alpha virt. eigenvalues -- 3.36629 3.36683 3.37094 3.37196 3.37502 Alpha virt. eigenvalues -- 3.37784 3.38215 3.38333 3.38824 3.39145 Alpha virt. eigenvalues -- 3.39310 3.39615 3.39651 3.40107 3.40661 Alpha virt. eigenvalues -- 3.41035 3.41163 3.41528 3.41661 3.41997 Alpha virt. eigenvalues -- 3.42100 3.42719 3.42928 3.43502 3.44051 Alpha virt. eigenvalues -- 3.44421 3.44694 3.45058 3.45444 3.45593 Alpha virt. eigenvalues -- 3.45841 3.46134 3.46320 3.46512 3.46699 Alpha virt. eigenvalues -- 3.47115 3.47158 3.47578 3.47701 3.48426 Alpha virt. eigenvalues -- 3.48545 3.48807 3.48964 3.49552 3.49659 Alpha virt. eigenvalues -- 3.50159 3.50396 3.50661 3.50806 3.51198 Alpha virt. eigenvalues -- 3.51537 3.51964 3.52215 3.52778 3.53028 Alpha virt. eigenvalues -- 3.53263 3.53535 3.53745 3.54062 3.54514 Alpha virt. eigenvalues -- 3.54659 3.54873 3.55386 3.55467 3.55782 Alpha virt. eigenvalues -- 3.55988 3.56515 3.56679 3.56911 3.57183 Alpha virt. eigenvalues -- 3.57399 3.57956 3.58231 3.58643 3.58933 Alpha virt. eigenvalues -- 3.59119 3.59435 3.59679 3.59867 3.59938 Alpha virt. eigenvalues -- 3.60757 3.61056 3.61376 3.61707 3.61940 Alpha virt. eigenvalues -- 3.61999 3.62284 3.62637 3.63000 3.63219 Alpha virt. eigenvalues -- 3.63423 3.63753 3.63873 3.64371 3.64459 Alpha virt. eigenvalues -- 3.64891 3.65167 3.65473 3.65686 3.65844 Alpha virt. eigenvalues -- 3.66265 3.66509 3.66755 3.67303 3.67471 Alpha virt. eigenvalues -- 3.68003 3.68144 3.68792 3.68920 3.69049 Alpha virt. eigenvalues -- 3.69107 3.69268 3.69791 3.69827 3.70086 Alpha virt. eigenvalues -- 3.70121 3.70362 3.70819 3.71002 3.71339 Alpha virt. eigenvalues -- 3.71622 3.72057 3.72115 3.72172 3.72336 Alpha virt. eigenvalues -- 3.72766 3.73257 3.73554 3.73586 3.73905 Alpha virt. eigenvalues -- 3.73968 3.74057 3.74350 3.74609 3.74736 Alpha virt. eigenvalues -- 3.75077 3.75229 3.75560 3.75882 3.76423 Alpha virt. eigenvalues -- 3.76515 3.76896 3.77080 3.77307 3.77388 Alpha virt. eigenvalues -- 3.77652 3.77766 3.78340 3.78567 3.78763 Alpha virt. eigenvalues -- 3.78976 3.79073 3.79568 3.79726 3.80099 Alpha virt. eigenvalues -- 3.80163 3.80634 3.81163 3.81415 3.81680 Alpha virt. eigenvalues -- 3.82141 3.82199 3.82481 3.82927 3.83050 Alpha virt. eigenvalues -- 3.83322 3.83640 3.83964 3.84291 3.84863 Alpha virt. eigenvalues -- 3.85139 3.85419 3.85501 3.85573 3.85772 Alpha virt. eigenvalues -- 3.86474 3.86723 3.87398 3.87530 3.87769 Alpha virt. eigenvalues -- 3.87875 3.88435 3.88879 3.89337 3.89504 Alpha virt. eigenvalues -- 3.89637 3.90129 3.90378 3.90694 3.90972 Alpha virt. eigenvalues -- 3.91417 3.91752 3.91913 3.92386 3.92728 Alpha virt. eigenvalues -- 3.92767 3.93577 3.93738 3.94108 3.94276 Alpha virt. eigenvalues -- 3.94918 3.95154 3.95748 3.96021 3.96233 Alpha virt. eigenvalues -- 3.97017 3.97128 3.97600 3.97957 3.98479 Alpha virt. eigenvalues -- 3.98610 3.99143 3.99361 3.99631 3.99879 Alpha virt. eigenvalues -- 4.00053 4.00391 4.00855 4.01167 4.01549 Alpha virt. eigenvalues -- 4.01619 4.01687 4.02269 4.02443 4.03007 Alpha virt. eigenvalues -- 4.03252 4.03556 4.03595 4.03883 4.04317 Alpha virt. eigenvalues -- 4.04993 4.05183 4.05609 4.05809 4.06122 Alpha virt. eigenvalues -- 4.06582 4.07089 4.07234 4.07437 4.08043 Alpha virt. eigenvalues -- 4.08187 4.08524 4.08801 4.09383 4.09563 Alpha virt. eigenvalues -- 4.09633 4.09960 4.10113 4.10335 4.11008 Alpha virt. eigenvalues -- 4.11258 4.11539 4.11645 4.12126 4.12357 Alpha virt. eigenvalues -- 4.12510 4.12804 4.13296 4.13371 4.13670 Alpha virt. eigenvalues -- 4.13797 4.14192 4.14425 4.14596 4.14879 Alpha virt. eigenvalues -- 4.15000 4.15208 4.15652 4.15988 4.16294 Alpha virt. eigenvalues -- 4.16442 4.16735 4.17060 4.17261 4.17438 Alpha virt. eigenvalues -- 4.17596 4.17917 4.18116 4.18362 4.18616 Alpha virt. eigenvalues -- 4.18848 4.19195 4.19327 4.19696 4.19849 Alpha virt. eigenvalues -- 4.20123 4.20664 4.20823 4.21087 4.21217 Alpha virt. eigenvalues -- 4.21758 4.21843 4.21915 4.21978 4.22403 Alpha virt. eigenvalues -- 4.22475 4.22852 4.22928 4.23241 4.23397 Alpha virt. eigenvalues -- 4.23806 4.24360 4.24614 4.24782 4.24831 Alpha virt. eigenvalues -- 4.25318 4.26009 4.26159 4.26263 4.26622 Alpha virt. eigenvalues -- 4.27094 4.27109 4.27308 4.27827 4.27936 Alpha virt. eigenvalues -- 4.28389 4.28630 4.28794 4.29138 4.29486 Alpha virt. eigenvalues -- 4.29719 4.30120 4.30263 4.30741 4.30867 Alpha virt. eigenvalues -- 4.31304 4.31567 4.31928 4.32274 4.32412 Alpha virt. eigenvalues -- 4.32949 4.33189 4.33633 4.34699 4.34988 Alpha virt. eigenvalues -- 4.35090 4.35355 4.35576 4.35725 4.36085 Alpha virt. eigenvalues -- 4.36305 4.36712 4.36963 4.37469 4.37605 Alpha virt. eigenvalues -- 4.37653 4.38129 4.38389 4.38994 4.39377 Alpha virt. eigenvalues -- 4.39743 4.40073 4.40467 4.40704 4.41027 Alpha virt. eigenvalues -- 4.41320 4.42253 4.42632 4.43270 4.43448 Alpha virt. eigenvalues -- 4.43879 4.44337 4.44382 4.44851 4.45087 Alpha virt. eigenvalues -- 4.45193 4.45498 4.45681 4.46530 4.46665 Alpha virt. eigenvalues -- 4.46877 4.47169 4.47995 4.48531 4.48809 Alpha virt. eigenvalues -- 4.49008 4.49717 4.50204 4.50428 4.50712 Alpha virt. eigenvalues -- 4.51241 4.51556 4.51717 4.51983 4.52378 Alpha virt. eigenvalues -- 4.52727 4.52850 4.53391 4.53556 4.54265 Alpha virt. eigenvalues -- 4.54371 4.54879 4.55565 4.55732 4.56080 Alpha virt. eigenvalues -- 4.56234 4.56756 4.57163 4.57325 4.57723 Alpha virt. eigenvalues -- 4.58313 4.58538 4.58797 4.59156 4.59666 Alpha virt. eigenvalues -- 4.59869 4.60632 4.60800 4.61026 4.61425 Alpha virt. eigenvalues -- 4.61703 4.61790 4.62071 4.62191 4.62491 Alpha virt. eigenvalues -- 4.63022 4.63176 4.63218 4.63668 4.64031 Alpha virt. eigenvalues -- 4.64119 4.64502 4.64796 4.65177 4.65480 Alpha virt. eigenvalues -- 4.65911 4.66342 4.66422 4.66791 4.66977 Alpha virt. eigenvalues -- 4.67239 4.67577 4.68107 4.68235 4.68790 Alpha virt. eigenvalues -- 4.69417 4.69987 4.70186 4.70266 4.70735 Alpha virt. eigenvalues -- 4.70855 4.71187 4.71320 4.71507 4.71986 Alpha virt. eigenvalues -- 4.72052 4.72534 4.72539 4.73207 4.73692 Alpha virt. eigenvalues -- 4.74017 4.74522 4.74650 4.75022 4.75303 Alpha virt. eigenvalues -- 4.75624 4.76102 4.76206 4.76747 4.76825 Alpha virt. eigenvalues -- 4.77026 4.77402 4.77721 4.78190 4.78421 Alpha virt. eigenvalues -- 4.78565 4.78912 4.78966 4.79271 4.79708 Alpha virt. eigenvalues -- 4.80087 4.80385 4.80612 4.81025 4.81204 Alpha virt. eigenvalues -- 4.81346 4.82007 4.82271 4.82598 4.82877 Alpha virt. eigenvalues -- 4.83844 4.84158 4.84463 4.84995 4.85283 Alpha virt. eigenvalues -- 4.85930 4.86311 4.86843 4.87777 4.88016 Alpha virt. eigenvalues -- 4.88096 4.88734 4.89545 4.89619 4.90301 Alpha virt. eigenvalues -- 4.90553 4.91091 4.91328 4.92095 4.92527 Alpha virt. eigenvalues -- 4.92717 4.92880 4.93503 4.93775 4.94086 Alpha virt. eigenvalues -- 4.94638 4.94710 4.95080 4.95224 4.95494 Alpha virt. eigenvalues -- 4.95766 4.96442 4.96600 4.96835 4.96978 Alpha virt. eigenvalues -- 4.97320 4.97411 4.97707 4.98148 4.98291 Alpha virt. eigenvalues -- 4.99064 4.99521 5.00006 5.00810 5.01614 Alpha virt. eigenvalues -- 5.02483 5.03007 5.03679 5.03751 5.04110 Alpha virt. eigenvalues -- 5.04483 5.05025 5.05204 5.05648 5.06311 Alpha virt. eigenvalues -- 5.06547 5.06625 5.06958 5.07596 5.07938 Alpha virt. eigenvalues -- 5.08183 5.08284 5.09457 5.10048 5.10429 Alpha virt. eigenvalues -- 5.10929 5.11984 5.12424 5.12816 5.13152 Alpha virt. eigenvalues -- 5.13388 5.14006 5.14125 5.14625 5.15118 Alpha virt. eigenvalues -- 5.15323 5.15484 5.15756 5.16163 5.16361 Alpha virt. eigenvalues -- 5.16784 5.17041 5.17363 5.17527 5.17914 Alpha virt. eigenvalues -- 5.18073 5.18249 5.18658 5.19144 5.19622 Alpha virt. eigenvalues -- 5.19706 5.19766 5.20579 5.21559 5.22071 Alpha virt. eigenvalues -- 5.22659 5.23211 5.23393 5.24685 5.25201 Alpha virt. eigenvalues -- 5.25726 5.25855 5.26670 5.26855 5.27122 Alpha virt. eigenvalues -- 5.27856 5.28077 5.28997 5.29305 5.29580 Alpha virt. eigenvalues -- 5.29783 5.30685 5.30961 5.31433 5.32239 Alpha virt. eigenvalues -- 5.32637 5.33441 5.33569 5.33922 5.34243 Alpha virt. eigenvalues -- 5.34533 5.34665 5.35088 5.35409 5.35837 Alpha virt. eigenvalues -- 5.36006 5.36111 5.36390 5.36728 5.36846 Alpha virt. eigenvalues -- 5.37204 5.37467 5.37848 5.37921 5.38655 Alpha virt. eigenvalues -- 5.39122 5.39469 5.39488 5.40290 5.40663 Alpha virt. eigenvalues -- 5.40992 5.41127 5.41449 5.41684 5.41943 Alpha virt. eigenvalues -- 5.42187 5.42478 5.42934 5.43270 5.43608 Alpha virt. eigenvalues -- 5.44143 5.44578 5.44851 5.45121 5.45681 Alpha virt. eigenvalues -- 5.46160 5.46768 5.46971 5.48758 5.49220 Alpha virt. eigenvalues -- 5.49548 5.50323 5.50833 5.51016 5.51314 Alpha virt. eigenvalues -- 5.51740 5.52248 5.52594 5.52657 5.53421 Alpha virt. eigenvalues -- 5.54017 5.54555 5.54623 5.55130 5.55724 Alpha virt. eigenvalues -- 5.56170 5.56594 5.57451 5.57620 5.57678 Alpha virt. eigenvalues -- 5.58234 5.58952 5.59217 5.59443 5.59937 Alpha virt. eigenvalues -- 5.60218 5.60835 5.61215 5.61459 5.62217 Alpha virt. eigenvalues -- 5.62446 5.62875 5.63257 5.63590 5.63759 Alpha virt. eigenvalues -- 5.63923 5.64626 5.65576 5.65934 5.65973 Alpha virt. eigenvalues -- 5.66157 5.67002 5.67479 5.67911 5.67946 Alpha virt. eigenvalues -- 5.68305 5.69029 5.69246 5.69805 5.70121 Alpha virt. eigenvalues -- 5.70432 5.71153 5.71227 5.71674 5.71943 Alpha virt. eigenvalues -- 5.73099 5.73261 5.74068 5.74651 5.75268 Alpha virt. eigenvalues -- 5.76780 5.77452 5.78619 5.79305 5.79765 Alpha virt. eigenvalues -- 5.80710 5.81042 5.81872 5.82262 5.83407 Alpha virt. eigenvalues -- 5.83985 5.84073 5.84263 5.84768 5.85035 Alpha virt. eigenvalues -- 5.85359 5.85946 5.86358 5.86646 5.87578 Alpha virt. eigenvalues -- 5.87851 5.88460 5.89047 5.89587 5.90468 Alpha virt. eigenvalues -- 5.91190 5.91398 5.92189 5.93426 5.94497 Alpha virt. eigenvalues -- 5.95816 5.96989 5.97574 5.97886 5.99226 Alpha virt. eigenvalues -- 6.04141 6.08189 6.11463 6.14952 6.18692 Alpha virt. eigenvalues -- 6.24204 6.24365 6.27712 6.29326 6.30584 Alpha virt. eigenvalues -- 6.32487 6.35513 6.37797 6.40460 6.46384 Alpha virt. eigenvalues -- 6.48900 6.51572 6.67193 6.70060 6.74484 Alpha virt. eigenvalues -- 6.82667 6.86709 6.90970 6.98482 7.01048 Alpha virt. eigenvalues -- 7.02013 7.03602 7.11003 7.13448 7.17122 Alpha virt. eigenvalues -- 7.19843 7.27141 7.33819 7.36106 7.38763 Alpha virt. eigenvalues -- 7.39814 7.43007 15.14471 22.89557 23.06174 Alpha virt. eigenvalues -- 23.08583 23.15784 23.16979 23.25488 23.35163 Alpha virt. eigenvalues -- 23.36155 23.40358 23.43485 23.44061 23.45724 Alpha virt. eigenvalues -- 23.46095 23.46703 23.47201 23.48635 23.49657 Alpha virt. eigenvalues -- 23.52203 23.53348 23.53993 23.54509 23.55786 Alpha virt. eigenvalues -- 23.59445 23.62610 23.63593 23.64248 23.69702 Alpha virt. eigenvalues -- 23.70620 23.73803 23.75316 23.76487 23.78435 Alpha virt. eigenvalues -- 23.83063 23.83650 23.85818 24.64157 44.26742 Alpha virt. eigenvalues -- 44.31749 44.38383 44.43878 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.566277 2 H -0.278583 3 O -0.709752 4 Li 0.620623 5 O -0.686508 6 C 0.268177 7 O -0.407342 8 O -0.429261 9 C 0.025230 10 H 0.096477 11 H 0.089339 12 C 0.040866 13 H 0.096117 14 H 0.087408 15 C 0.030440 16 H 0.092243 17 H 0.094142 18 C 0.030930 19 H 0.095597 20 H 0.099846 21 C 0.018597 22 C -0.123371 23 C -0.396294 24 H 0.079694 25 H 0.073911 26 C 0.471161 27 C 0.143558 28 H 0.047062 29 C -0.246123 30 H 0.057569 31 H 0.060124 32 C -0.346145 33 H 0.054649 34 H 0.087060 35 C 0.172065 36 H 0.045942 37 C -0.278764 38 H 0.062595 39 H 0.062405 40 C -0.377581 41 H 0.074491 42 H 0.075500 43 C -0.242928 44 H 0.057378 45 H 0.059405 46 C 0.183442 47 H 0.044514 48 C -0.376527 49 H 0.073557 50 H 0.078217 51 C 0.139640 52 H 0.047303 53 C 0.579343 54 C -0.345464 55 H 0.063195 56 H 0.082396 57 C -0.243000 58 H 0.060956 59 H 0.056782 60 C 0.171453 61 H 0.047383 62 C -0.271217 63 H 0.062868 64 H 0.063010 65 C -0.240209 66 H 0.057334 67 H 0.060156 68 C -0.384284 69 H 0.075750 70 H 0.058516 71 C 0.158616 72 H 0.046834 73 C -0.108673 74 C -0.181882 75 C -0.151495 76 C -0.144498 77 H 0.080465 78 H 0.077010 79 H 0.084489 80 H 0.079139 81 H 0.080353 82 H 0.063569 83 H 0.090877 84 H 0.078797 85 H 0.062255 86 C 0.106301 87 C -0.293881 88 H 0.091191 89 H 0.084580 90 H 0.089853 91 C -0.309802 92 H 0.096029 93 H 0.092586 94 H 0.089634 95 C -0.288098 96 H 0.084377 97 H 0.089446 98 H 0.092587 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.566277 3 O -0.709752 4 Li 0.620623 5 O -0.686508 6 C 0.051850 7 O -0.407342 8 O -0.429261 9 C 0.211046 12 C 0.224391 15 C 0.216825 18 C 0.226373 21 C 0.018597 22 C -0.123371 23 C -0.242690 26 C 0.471161 27 C 0.190620 29 C -0.128429 32 C -0.204436 35 C 0.218007 37 C -0.153764 40 C -0.227590 43 C -0.126145 46 C 0.227955 48 C -0.224753 51 C 0.186943 53 C 0.579343 54 C -0.199874 57 C -0.125261 60 C 0.218835 62 C -0.145339 65 C -0.122719 68 C -0.250017 71 C 0.205451 73 C 0.035249 74 C -0.012208 75 C 0.005980 76 C 0.019131 86 C 0.106301 87 C -0.028258 91 C -0.031554 95 C -0.021687 APT charges: 1 1 C 1.723586 2 H -0.757818 3 O -1.241524 4 Li 0.927142 5 O -1.261017 6 C 1.496341 7 O -0.919480 8 O -0.904868 9 C 0.556540 10 H -0.084221 11 H 0.002231 12 C 0.542194 13 H -0.085165 14 H 0.005169 15 C 0.541687 16 H 0.007910 17 H -0.084941 18 C 0.505225 19 H 0.014398 20 H -0.073268 21 C -0.469366 22 C -0.129199 23 C 0.095309 24 H -0.048012 25 H -0.039205 26 C -0.166364 27 C 0.114785 28 H -0.108617 29 C 0.118756 30 H -0.066535 31 H -0.077110 32 C 0.065122 33 H -0.048017 34 H -0.041714 35 C 0.136781 36 H -0.094404 37 C 0.108996 38 H -0.076347 39 H -0.065780 40 C 0.065237 41 H -0.026740 42 H -0.030309 43 C 0.119153 44 H -0.066432 45 H -0.076514 46 C 0.138040 47 H -0.097982 48 C 0.093119 49 H -0.055597 50 H -0.043408 51 C 0.111461 52 H -0.110750 53 C -0.149589 54 C 0.067946 55 H -0.058379 56 H -0.031009 57 C 0.118274 58 H -0.074813 59 H -0.066826 60 C 0.141369 61 H -0.092679 62 C 0.112253 63 H -0.065018 64 H -0.074867 65 C 0.119866 66 H -0.066293 67 H -0.077116 68 C 0.102484 69 H -0.036954 70 H -0.050880 71 C 0.130905 72 H -0.096537 73 C 0.035809 74 C 0.047745 75 C 0.054159 76 C 0.044480 77 H -0.027139 78 H -0.030065 79 H -0.031823 80 H -0.000245 81 H -0.019198 82 H -0.001423 83 H -0.035961 84 H -0.016699 85 H -0.202493 86 C 0.293143 87 C 0.044712 88 H -0.017439 89 H -0.038436 90 H -0.017144 91 C 0.016231 92 H -0.013217 93 H -0.015078 94 H -0.033728 95 C 0.045432 96 H -0.042063 97 H -0.017796 98 H -0.012379 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.723586 3 O -1.241524 4 Li 0.927142 5 O -1.261017 6 C 0.536029 7 O -0.919480 8 O -0.904868 9 C 0.474550 12 C 0.462199 15 C 0.464657 18 C 0.446355 21 C -0.469366 22 C -0.129199 23 C 0.008093 26 C -0.166364 27 C 0.006167 29 C -0.024890 32 C -0.024609 35 C 0.042377 37 C -0.033130 40 C 0.008189 43 C -0.023793 46 C 0.040058 48 C -0.005886 51 C 0.000711 53 C -0.149589 54 C -0.021441 57 C -0.023365 60 C 0.048691 62 C -0.027632 65 C -0.023544 68 C 0.014649 71 C 0.034368 73 C 0.015188 74 C -0.004915 75 C -0.003046 76 C 0.012413 86 C 0.293143 87 C -0.028307 91 C -0.045792 95 C -0.026805 Electronic spatial extent (au): = 20463.8136 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.3259 Y= -2.4890 Z= -0.2276 Tot= 4.1604 Quadrupole moment (field-independent basis, Debye-Ang): XX= -231.3252 YY= -242.5636 ZZ= -246.3645 XY= 6.4828 XZ= -4.4464 YZ= 13.3922 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.7592 YY= -2.4792 ZZ= -6.2801 XY= 6.4828 XZ= -4.4464 YZ= 13.3922 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 151.0294 YYY= 25.3986 ZZZ= -52.5532 XYY= 43.9350 XXY= 35.1909 XXZ= -35.0925 XZZ= 33.3949 YZZ= -25.8418 YYZ= -8.7987 XYZ= 8.7227 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10147.7418 YYYY= -8991.8986 ZZZZ= -8619.0546 XXXY= 233.6829 XXXZ= -129.9866 YYYX= 235.1186 YYYZ= 136.2728 ZZZX= -98.7118 ZZZY= 96.5728 XXYY= -3078.7278 XXZZ= -3117.7203 YYZZ= -2883.9430 XXYZ= 84.7749 YYXZ= 47.6757 ZZXY= 48.7633 N-N= 5.444656469926D+03 E-N=-1.488095853609D+04 KE= 1.706407904048D+03 Exact polarizability: 567.572 -10.143 569.494 31.487 1.262 577.118 Approx polarizability: 626.455 1.672 631.612 41.084 2.612 635.306 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 313236 NPrTT= 809423 LenC2= 240933 LenP2D= 435512. LDataN: DoStor=T MaxTD1= 8 Len= 415 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 --- -924.3904 -7.2005 -0.0007 -0.0006 0.0006 0.1559 Low frequencies --- 6.0860 10.1997 15.3081 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 243.1904626 394.9823647 241.2962498 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 -- -924.3904 8.8765 15.1962 Red. masses -- 1.7689 3.7467 3.1779 Frc consts -- 0.8905 0.0002 0.0004 IR Inten -- 5490.5524 0.5196 0.0917 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.09 -0.15 0.01 0.02 0.01 0.01 -0.01 -0.00 2 1 0.54 -0.50 0.55 0.01 0.03 0.01 0.00 -0.00 0.00 3 8 -0.03 -0.03 0.04 0.01 0.02 0.01 0.01 -0.02 -0.01 4 3 0.03 -0.02 0.04 0.00 0.02 0.02 0.00 0.01 0.03 5 8 0.05 0.03 -0.00 -0.01 0.09 0.07 -0.01 0.02 0.03 6 6 -0.14 0.03 -0.05 0.02 0.06 0.03 0.00 0.01 0.02 7 8 -0.00 0.00 -0.00 0.04 0.04 -0.10 -0.01 0.02 0.02 8 8 -0.00 0.00 -0.00 -0.02 -0.08 0.07 0.02 0.01 0.04 9 6 -0.00 -0.00 -0.00 0.05 -0.06 -0.05 -0.02 0.02 0.00 10 1 0.00 -0.00 -0.00 0.12 -0.09 -0.10 -0.02 0.03 0.03 11 1 0.00 -0.00 -0.00 0.06 -0.14 -0.00 -0.03 0.05 -0.01 12 6 0.00 -0.00 0.00 -0.01 0.16 -0.14 -0.00 0.01 0.03 13 1 0.00 0.00 -0.00 0.03 0.17 -0.23 -0.04 0.01 0.03 14 1 0.01 -0.01 0.00 -0.03 0.22 -0.15 0.02 -0.02 0.04 15 6 0.00 -0.00 0.00 -0.00 -0.06 0.05 0.04 0.11 -0.01 16 1 0.00 0.00 -0.01 -0.00 -0.06 0.05 0.07 0.16 0.00 17 1 -0.00 -0.00 -0.00 0.01 -0.05 0.06 0.06 0.11 0.02 18 6 -0.00 -0.00 0.00 -0.06 -0.09 0.10 -0.05 -0.05 0.01 19 1 -0.02 0.01 -0.00 -0.16 -0.13 0.09 -0.11 -0.12 0.01 20 1 -0.00 0.00 -0.00 -0.03 -0.06 0.20 -0.03 -0.07 0.08 21 6 0.02 -0.01 0.02 0.02 0.01 0.01 0.01 -0.02 0.01 22 6 0.00 0.00 0.01 0.01 0.02 0.01 0.01 -0.03 0.03 23 6 0.00 -0.00 -0.00 0.01 0.02 0.01 0.03 0.00 -0.01 24 1 0.00 0.00 -0.00 0.01 0.02 0.01 0.02 0.01 -0.01 25 1 -0.00 0.00 0.00 0.01 0.02 0.02 0.04 -0.00 -0.01 26 6 0.02 -0.01 0.02 0.01 0.01 0.01 0.02 0.00 -0.01 27 6 0.00 -0.00 0.00 0.00 0.01 0.02 0.04 0.02 -0.02 28 1 0.01 -0.01 -0.01 0.00 0.01 0.02 0.04 0.02 -0.02 29 6 0.00 -0.00 -0.00 0.00 0.00 0.01 0.02 0.03 -0.02 30 1 -0.00 0.00 -0.00 0.01 0.01 0.00 0.02 0.03 -0.02 31 1 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.03 0.04 -0.03 32 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 33 1 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 34 1 0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.00 0.02 -0.01 35 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.03 -0.02 36 1 0.01 -0.00 -0.00 0.00 -0.01 -0.00 0.00 0.04 -0.02 37 6 0.00 -0.00 -0.00 -0.01 -0.01 0.01 0.02 0.03 -0.02 38 1 0.00 -0.00 -0.00 -0.01 -0.01 0.01 0.02 0.03 -0.02 39 1 0.00 -0.00 -0.00 -0.01 -0.01 0.01 0.01 0.02 -0.01 40 6 0.01 0.00 0.00 -0.00 0.01 0.02 0.02 -0.00 -0.01 41 1 0.00 0.01 0.01 -0.00 0.01 0.03 0.03 -0.01 -0.01 42 1 0.01 0.01 0.00 -0.00 0.00 0.02 0.01 -0.01 -0.01 43 6 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.04 0.02 -0.02 44 1 -0.00 0.00 -0.00 -0.00 0.01 0.03 0.05 0.01 -0.02 45 1 -0.00 -0.00 -0.00 -0.01 -0.00 0.03 0.05 0.03 -0.03 46 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.03 0.01 -0.02 47 1 0.00 -0.00 -0.00 -0.01 -0.00 0.03 0.04 0.01 -0.02 48 6 -0.01 -0.00 0.01 0.02 0.03 0.00 -0.01 -0.01 0.01 49 1 -0.01 0.00 -0.00 0.05 0.06 -0.01 -0.00 -0.00 0.01 50 1 -0.00 -0.00 -0.00 0.00 0.04 0.04 -0.02 -0.01 0.03 51 6 0.00 -0.00 0.00 0.02 -0.01 -0.03 -0.03 -0.02 -0.00 52 1 -0.00 -0.01 0.02 0.02 -0.01 -0.03 -0.03 -0.02 0.00 53 6 0.02 -0.02 0.01 0.01 0.02 0.00 -0.01 -0.00 0.00 54 6 0.00 -0.00 0.01 0.04 0.00 -0.05 -0.00 -0.00 -0.02 55 1 -0.00 -0.00 0.00 0.07 0.03 -0.06 0.00 0.01 -0.02 56 1 0.01 0.00 0.00 0.04 -0.00 -0.05 -0.00 0.00 -0.02 57 6 0.00 0.00 0.00 0.04 -0.03 -0.08 -0.02 -0.02 -0.02 58 1 -0.00 -0.00 0.00 0.04 -0.06 -0.10 -0.03 -0.03 -0.03 59 1 0.00 0.00 -0.00 0.07 0.00 -0.09 -0.01 -0.01 -0.03 60 6 -0.00 -0.00 0.00 0.03 -0.04 -0.08 -0.02 -0.01 -0.03 61 1 -0.00 -0.01 0.01 0.05 -0.05 -0.11 -0.02 -0.01 -0.04 62 6 0.00 -0.00 0.00 -0.01 -0.08 -0.06 -0.03 -0.02 -0.03 63 1 -0.00 0.00 -0.00 -0.01 -0.09 -0.06 -0.03 -0.02 -0.03 64 1 -0.00 -0.00 0.00 -0.01 -0.11 -0.08 -0.04 -0.03 -0.03 65 6 -0.00 -0.00 0.00 -0.03 -0.06 -0.01 -0.04 -0.03 0.00 66 1 -0.00 0.00 -0.00 -0.04 -0.05 0.03 -0.04 -0.03 0.02 67 1 -0.00 0.00 0.00 -0.03 -0.09 -0.03 -0.05 -0.04 -0.01 68 6 0.00 -0.01 -0.00 -0.03 -0.02 0.02 -0.02 -0.02 0.01 69 1 -0.00 -0.00 -0.01 -0.04 -0.02 0.06 -0.02 -0.02 0.02 70 1 0.00 -0.01 -0.01 -0.03 -0.03 0.02 -0.02 -0.01 0.00 71 6 -0.00 0.00 0.00 -0.03 -0.07 -0.01 -0.04 -0.03 -0.00 72 1 -0.00 -0.00 0.01 -0.06 -0.10 0.00 -0.04 -0.03 -0.00 73 6 0.00 -0.00 -0.00 0.00 -0.07 0.03 -0.03 0.11 -0.09 74 6 0.00 0.00 -0.00 0.02 -0.08 -0.00 -0.07 0.01 -0.11 75 6 -0.00 0.00 0.00 -0.05 -0.02 0.02 -0.01 -0.01 -0.02 76 6 0.00 0.00 -0.00 -0.06 0.18 -0.04 0.03 0.05 0.01 77 1 0.00 0.00 -0.00 -0.01 -0.10 0.01 0.03 -0.07 -0.05 78 1 -0.00 0.00 0.00 -0.17 -0.05 0.11 -0.08 -0.02 -0.03 79 1 0.00 0.00 -0.00 -0.04 0.26 -0.11 0.07 0.10 -0.04 80 1 -0.01 -0.00 -0.01 -0.13 0.25 0.08 0.06 0.08 0.09 81 1 -0.00 0.00 -0.00 -0.02 -0.05 0.02 -0.05 0.16 -0.13 82 1 0.00 -0.00 0.01 0.01 -0.08 0.05 -0.04 0.13 -0.10 83 1 -0.00 0.00 -0.00 0.05 0.00 -0.05 -0.07 0.04 -0.15 84 1 -0.00 0.00 0.00 0.05 -0.17 -0.05 -0.09 -0.05 -0.17 85 1 0.19 -0.18 0.12 0.07 0.08 0.02 0.02 0.01 0.01 86 6 -0.00 0.00 0.00 -0.00 0.02 0.01 0.01 -0.05 0.05 87 6 -0.00 0.00 0.00 -0.01 0.04 0.00 0.04 -0.14 0.19 88 1 -0.00 -0.00 -0.00 0.01 0.05 -0.00 -0.05 -0.17 0.24 89 1 0.01 0.00 -0.00 -0.02 0.05 0.00 0.04 -0.15 0.20 90 1 -0.00 -0.00 0.00 -0.02 0.05 -0.00 0.14 -0.17 0.21 91 6 0.00 0.00 0.00 -0.03 0.01 0.02 0.14 -0.01 -0.02 92 1 0.00 -0.00 0.00 -0.02 -0.01 0.03 0.13 0.06 -0.11 93 1 0.00 -0.00 0.00 -0.04 0.01 0.02 0.24 -0.03 0.00 94 1 -0.00 0.01 -0.00 -0.04 0.01 0.02 0.15 -0.02 -0.00 95 6 0.00 0.00 0.00 0.01 0.01 0.02 -0.12 -0.01 0.02 96 1 -0.00 0.00 0.01 0.00 0.01 0.01 -0.12 -0.03 0.04 97 1 0.00 0.00 -0.00 0.03 0.02 0.01 -0.22 -0.04 0.07 98 1 0.00 -0.00 -0.00 0.02 -0.01 0.02 -0.14 0.05 -0.07 4 5 6 A A A Frequencies -- 15.5817 21.9766 25.3697 Red. masses -- 3.7124 4.1028 3.6516 Frc consts -- 0.0005 0.0012 0.0014 IR Inten -- 0.8131 1.2586 1.4308 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.00 -0.00 0.02 0.03 0.02 -0.03 0.01 2 1 0.01 0.02 -0.00 -0.01 0.01 0.03 0.01 -0.04 0.01 3 8 -0.00 0.03 0.00 -0.01 0.04 0.05 0.02 -0.04 0.02 4 3 0.01 0.00 -0.03 0.00 -0.01 0.02 0.03 -0.06 -0.00 5 8 0.02 0.00 -0.03 -0.01 0.01 0.03 0.03 -0.09 -0.02 6 6 0.01 0.01 -0.01 -0.01 0.01 0.03 0.00 -0.07 0.00 7 8 0.07 -0.04 -0.00 0.04 -0.02 -0.02 -0.05 -0.01 -0.05 8 8 -0.01 -0.01 -0.04 -0.01 -0.05 0.03 0.04 -0.02 -0.02 9 6 0.09 -0.16 0.12 0.03 -0.02 -0.10 -0.05 0.03 -0.01 10 1 0.19 -0.18 0.12 0.03 -0.02 -0.10 -0.08 0.04 -0.03 11 1 0.13 -0.20 0.16 -0.02 -0.00 -0.12 -0.00 0.02 0.01 12 6 -0.02 0.01 -0.03 0.11 -0.04 -0.00 -0.11 0.04 -0.07 13 1 0.06 0.02 -0.06 0.11 -0.04 0.01 -0.21 0.05 -0.14 14 1 -0.08 0.11 -0.11 0.13 -0.05 0.04 -0.08 -0.02 -0.07 15 6 -0.02 0.02 -0.05 0.00 -0.02 0.01 0.03 -0.02 -0.01 16 1 -0.01 0.03 -0.04 0.01 -0.01 0.01 0.05 -0.01 -0.02 17 1 -0.01 0.02 -0.05 0.01 -0.02 0.03 0.03 -0.04 -0.01 18 6 -0.03 -0.03 -0.05 -0.05 -0.07 0.04 0.05 -0.03 -0.04 19 1 -0.04 -0.05 -0.05 -0.10 -0.10 0.03 0.13 0.00 -0.04 20 1 -0.02 -0.03 -0.03 -0.03 -0.07 0.09 0.03 -0.07 -0.12 21 6 0.01 0.02 -0.01 0.02 0.03 0.00 0.01 -0.02 0.00 22 6 0.01 0.02 -0.01 0.04 0.04 -0.02 -0.00 0.01 -0.03 23 6 -0.02 -0.01 -0.01 -0.03 -0.01 0.02 0.03 -0.02 0.01 24 1 -0.01 -0.02 -0.00 -0.00 -0.01 0.01 0.02 -0.02 0.02 25 1 -0.03 -0.00 -0.01 -0.03 0.01 0.03 0.03 -0.03 0.01 26 6 -0.01 0.00 -0.00 -0.03 -0.00 0.02 0.02 -0.02 0.01 27 6 -0.04 -0.03 -0.01 -0.05 -0.03 0.01 0.03 -0.01 0.02 28 1 -0.05 -0.04 -0.01 -0.05 -0.04 0.01 0.03 -0.01 0.01 29 6 -0.02 -0.04 -0.01 -0.04 -0.06 -0.01 0.03 0.00 0.02 30 1 -0.01 -0.05 -0.00 -0.02 -0.06 -0.02 0.02 0.00 0.03 31 1 -0.03 -0.05 -0.01 -0.06 -0.07 -0.02 0.04 0.01 0.02 32 6 0.00 -0.01 0.00 -0.02 -0.03 0.00 0.02 -0.01 0.02 33 1 0.01 0.00 0.00 -0.02 -0.02 0.00 0.02 -0.01 0.02 34 1 0.01 -0.02 0.00 0.00 -0.03 -0.01 0.02 -0.01 0.03 35 6 -0.01 -0.02 -0.00 -0.04 -0.05 -0.01 0.03 -0.00 0.02 36 1 0.00 -0.03 0.00 -0.04 -0.07 -0.02 0.03 0.01 0.03 37 6 -0.02 -0.01 -0.01 -0.08 -0.05 0.01 0.04 -0.00 0.02 38 1 -0.03 -0.02 -0.01 -0.09 -0.06 0.00 0.05 0.01 0.02 39 1 -0.01 0.00 -0.01 -0.08 -0.04 0.01 0.04 -0.00 0.02 40 6 -0.03 0.02 -0.01 -0.06 0.00 0.04 0.03 -0.02 0.01 41 1 -0.04 0.03 -0.01 -0.06 0.02 0.05 0.03 -0.02 -0.00 42 1 -0.02 0.03 -0.01 -0.06 0.01 0.04 0.04 -0.02 0.01 43 6 -0.05 -0.01 -0.01 -0.08 -0.03 0.03 0.04 -0.01 0.01 44 1 -0.06 -0.00 -0.02 -0.09 -0.01 0.04 0.05 -0.02 0.00 45 1 -0.06 -0.02 -0.02 -0.10 -0.05 0.02 0.05 -0.00 0.01 46 6 -0.04 0.00 -0.01 -0.08 -0.02 0.03 0.04 -0.01 0.01 47 1 -0.05 0.01 -0.02 -0.11 -0.02 0.04 0.05 -0.01 0.00 48 6 0.03 0.03 -0.00 -0.01 0.03 0.05 -0.02 -0.06 0.02 49 1 0.02 0.02 0.00 0.00 0.03 0.06 -0.04 -0.08 0.03 50 1 0.03 0.04 -0.02 -0.02 0.04 0.05 0.00 -0.08 0.00 51 6 0.04 0.05 0.01 -0.01 0.04 0.05 -0.03 -0.03 0.04 52 1 0.04 0.05 0.01 -0.01 0.05 0.06 -0.04 -0.04 0.04 53 6 0.02 0.02 -0.00 -0.01 0.02 0.03 -0.00 -0.04 0.02 54 6 0.02 0.02 0.02 -0.00 0.01 0.03 -0.03 -0.02 0.05 55 1 0.01 0.01 0.03 0.01 0.00 0.04 -0.06 -0.04 0.06 56 1 0.01 0.01 0.02 -0.00 -0.01 0.02 -0.02 -0.00 0.05 57 6 0.04 0.04 0.03 0.00 0.03 0.05 -0.06 -0.00 0.07 58 1 0.05 0.05 0.05 0.00 0.03 0.06 -0.06 0.02 0.09 59 1 0.03 0.03 0.04 0.01 0.02 0.06 -0.08 -0.03 0.08 60 6 0.03 0.03 0.04 -0.00 0.01 0.04 -0.04 0.02 0.07 61 1 0.03 0.03 0.05 0.01 0.00 0.04 -0.06 0.04 0.09 62 6 0.04 0.05 0.03 -0.02 0.02 0.03 -0.00 0.05 0.06 63 1 0.04 0.04 0.03 -0.02 0.01 0.01 0.01 0.07 0.06 64 1 0.05 0.06 0.04 -0.02 0.02 0.03 -0.01 0.08 0.07 65 6 0.05 0.06 0.00 -0.03 0.04 0.04 0.01 0.00 0.03 66 1 0.05 0.07 -0.01 -0.04 0.05 0.04 0.03 -0.01 0.01 67 1 0.06 0.07 0.01 -0.03 0.05 0.05 0.00 0.03 0.04 68 6 0.03 0.04 -0.01 -0.03 0.02 0.02 0.03 -0.01 0.01 69 1 0.03 0.04 -0.03 -0.04 0.03 0.02 0.05 -0.02 -0.01 70 1 0.03 0.03 -0.01 -0.03 0.01 0.01 0.04 0.01 0.01 71 6 0.04 0.05 0.00 -0.03 0.03 0.03 0.03 0.03 0.03 72 1 0.05 0.06 -0.00 -0.04 0.03 0.02 0.05 0.05 0.02 73 6 -0.03 0.02 -0.07 -0.02 -0.02 -0.01 0.00 -0.01 -0.00 74 6 -0.03 -0.01 -0.08 -0.03 -0.05 -0.03 -0.03 -0.02 0.03 75 6 -0.07 -0.17 0.19 0.10 -0.04 -0.14 -0.08 0.09 0.03 76 6 -0.15 -0.07 0.08 0.16 -0.04 -0.08 -0.08 0.19 0.00 77 1 -0.06 -0.23 0.26 0.12 -0.06 -0.19 -0.06 0.07 0.01 78 1 -0.13 -0.19 0.23 0.08 -0.04 -0.17 -0.12 0.07 0.08 79 1 -0.17 -0.09 0.11 0.21 -0.05 -0.10 -0.09 0.32 -0.09 80 1 -0.27 -0.04 0.05 0.19 -0.04 -0.06 -0.03 0.24 0.15 81 1 -0.05 0.03 -0.08 -0.04 -0.00 -0.03 0.01 -0.02 0.00 82 1 -0.03 0.02 -0.06 -0.02 -0.01 -0.01 -0.01 0.01 -0.03 83 1 -0.04 -0.00 -0.10 -0.02 -0.02 -0.05 -0.06 -0.10 0.08 84 1 -0.03 -0.03 -0.10 -0.02 -0.10 -0.06 -0.08 0.05 0.07 85 1 -0.01 0.00 -0.01 -0.01 0.01 0.03 -0.03 -0.08 0.01 86 6 0.01 0.02 -0.01 0.06 0.06 -0.07 -0.01 0.04 -0.08 87 6 0.02 -0.01 0.04 0.07 0.00 -0.03 0.00 0.01 -0.04 88 1 -0.01 -0.02 0.06 0.03 0.00 0.02 -0.03 0.02 0.02 89 1 0.02 -0.01 0.03 0.09 0.02 -0.06 -0.00 0.03 -0.08 90 1 0.05 -0.03 0.04 0.10 -0.05 -0.03 0.04 -0.05 -0.04 91 6 0.05 0.03 -0.04 0.12 0.06 -0.14 0.03 0.02 -0.16 92 1 0.05 0.04 -0.08 0.11 0.09 -0.17 0.03 0.04 -0.20 93 1 0.09 0.01 -0.04 0.16 0.01 -0.13 0.07 -0.04 -0.16 94 1 0.05 0.03 -0.04 0.13 0.07 -0.17 0.03 0.04 -0.20 95 6 -0.04 0.04 -0.02 0.01 0.14 -0.07 -0.06 0.12 -0.08 96 1 -0.04 0.04 -0.02 0.03 0.15 -0.10 -0.06 0.14 -0.12 97 1 -0.07 0.03 0.00 -0.03 0.14 -0.02 -0.09 0.13 -0.02 98 1 -0.04 0.06 -0.05 0.00 0.18 -0.10 -0.06 0.14 -0.11 7 8 9 A A A Frequencies -- 28.6835 32.6465 35.4324 Red. masses -- 2.8280 3.8095 3.3737 Frc consts -- 0.0014 0.0024 0.0025 IR Inten -- 0.3676 0.1878 0.3942 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.00 -0.02 0.03 0.02 0.02 0.03 0.02 2 1 -0.01 0.02 -0.00 -0.01 0.02 0.01 0.02 0.02 0.03 3 8 -0.02 0.02 -0.01 -0.02 0.04 0.03 0.02 0.05 0.05 4 3 -0.01 0.01 -0.02 -0.00 -0.03 -0.02 0.04 -0.01 0.01 5 8 -0.00 0.01 -0.02 0.01 -0.04 -0.03 0.04 -0.04 -0.01 6 6 -0.01 0.01 -0.02 -0.02 -0.02 -0.02 0.01 -0.01 -0.01 7 8 0.01 0.00 -0.03 0.00 -0.02 -0.05 0.06 -0.04 0.03 8 8 -0.02 -0.01 -0.01 -0.02 -0.01 -0.04 0.02 0.01 -0.03 9 6 0.01 -0.01 -0.01 0.01 -0.04 -0.03 0.05 -0.00 0.03 10 1 0.01 -0.01 -0.05 0.02 -0.04 -0.04 0.03 0.01 0.03 11 1 0.02 -0.04 0.01 0.01 -0.05 -0.02 0.06 0.01 0.02 12 6 0.00 0.01 -0.03 -0.01 0.01 -0.06 0.04 -0.01 0.02 13 1 0.09 0.01 -0.02 -0.02 0.01 -0.09 -0.08 -0.01 -0.02 14 1 -0.03 0.08 -0.05 -0.01 0.01 -0.06 0.08 -0.11 0.05 15 6 -0.02 -0.10 0.02 -0.02 0.00 -0.04 -0.00 -0.02 -0.01 16 1 -0.05 -0.14 -0.00 -0.01 0.01 -0.04 -0.01 -0.02 -0.01 17 1 -0.04 -0.12 0.01 -0.01 0.00 -0.04 -0.01 -0.02 -0.03 18 6 0.05 0.06 0.02 -0.01 -0.01 -0.07 0.05 0.02 -0.05 19 1 0.11 0.13 0.02 0.05 0.00 -0.06 0.13 0.06 -0.04 20 1 0.03 0.06 -0.05 -0.02 -0.03 -0.12 0.03 0.01 -0.13 21 6 -0.01 0.02 0.00 -0.01 0.03 0.02 0.04 0.03 0.02 22 6 0.00 0.01 0.01 0.05 0.01 0.02 0.02 0.03 0.03 23 6 -0.02 0.02 0.00 -0.03 0.03 0.04 -0.01 -0.03 -0.02 24 1 -0.02 0.02 0.01 -0.03 0.03 0.04 0.02 -0.05 -0.02 25 1 -0.02 0.02 0.00 -0.03 0.03 0.03 -0.02 -0.01 -0.02 26 6 -0.01 0.02 0.00 -0.02 0.03 0.03 -0.01 0.01 0.00 27 6 -0.01 0.02 0.01 -0.02 0.03 0.04 -0.05 -0.05 -0.06 28 1 -0.02 0.02 0.01 -0.03 0.03 0.05 -0.05 -0.08 -0.08 29 6 -0.01 0.02 0.01 -0.02 0.03 0.05 -0.04 -0.07 -0.07 30 1 -0.01 0.02 0.01 -0.02 0.03 0.05 -0.00 -0.10 -0.06 31 1 -0.01 0.02 0.02 -0.01 0.02 0.06 -0.06 -0.09 -0.09 32 6 -0.01 0.02 0.00 -0.01 0.03 0.04 0.00 -0.00 0.00 33 1 -0.01 0.02 0.00 -0.00 0.03 0.04 0.01 0.03 0.02 34 1 -0.01 0.02 0.01 -0.01 0.02 0.04 0.04 -0.03 0.01 35 6 -0.01 0.02 0.01 -0.01 0.03 0.04 -0.03 -0.03 -0.04 36 1 -0.01 0.02 0.01 -0.00 0.02 0.05 -0.02 -0.04 -0.04 37 6 -0.00 0.02 0.01 -0.00 0.03 0.04 -0.08 0.01 -0.04 38 1 -0.00 0.02 0.01 -0.00 0.02 0.05 -0.11 -0.00 -0.07 39 1 -0.00 0.02 0.01 0.00 0.03 0.04 -0.08 0.04 -0.02 40 6 -0.01 0.02 0.00 -0.01 0.03 0.03 -0.06 0.04 -0.00 41 1 -0.01 0.02 -0.00 -0.02 0.03 0.02 -0.06 0.05 0.01 42 1 -0.01 0.02 -0.00 -0.01 0.03 0.02 -0.06 0.07 0.02 43 6 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-0.03 0.01 -0.01 61 1 -0.02 0.01 -0.03 -0.11 0.07 0.01 -0.05 0.04 -0.01 62 6 0.00 -0.01 -0.02 -0.02 0.05 0.01 0.02 0.01 0.01 63 1 0.01 0.00 -0.01 -0.01 0.08 0.03 0.03 0.04 0.03 64 1 0.01 -0.02 -0.02 -0.03 0.05 0.01 0.01 0.01 0.00 65 6 0.01 -0.03 -0.03 -0.00 -0.05 -0.03 0.03 -0.06 -0.03 66 1 0.02 -0.04 -0.03 0.03 -0.08 -0.03 0.06 -0.09 -0.03 67 1 0.01 -0.04 -0.04 -0.01 -0.05 -0.03 0.03 -0.07 -0.03 68 6 0.01 -0.01 -0.01 0.03 -0.00 0.00 0.06 -0.02 0.01 69 1 0.02 -0.02 -0.01 0.06 -0.04 -0.01 0.08 -0.04 0.00 70 1 0.01 0.00 0.00 0.04 0.03 0.02 0.07 0.01 0.02 71 6 0.01 -0.02 -0.02 0.02 -0.00 0.00 0.05 -0.02 0.00 72 1 0.02 -0.03 -0.01 0.06 0.01 0.01 0.08 -0.02 0.01 73 6 0.03 -0.10 0.11 -0.03 0.01 -0.05 0.01 -0.02 0.01 74 6 0.05 0.00 0.15 -0.05 -0.00 -0.03 0.00 0.01 0.04 75 6 0.02 0.05 0.02 -0.02 -0.02 -0.02 0.06 0.01 0.02 76 6 -0.06 -0.09 -0.03 -0.02 0.04 -0.03 0.12 0.15 0.05 77 1 -0.06 0.16 0.07 -0.00 -0.05 -0.02 0.11 -0.07 -0.03 78 1 0.16 0.07 0.03 -0.06 -0.03 0.01 -0.05 -0.02 0.05 79 1 -0.12 -0.21 0.09 -0.01 0.08 -0.06 0.15 0.31 -0.09 80 1 -0.10 -0.15 -0.20 -0.02 0.06 0.02 0.19 0.22 0.26 81 1 0.06 -0.15 0.15 -0.01 0.01 -0.05 0.03 -0.03 0.02 82 1 0.03 -0.10 0.11 -0.04 0.01 -0.07 0.01 -0.02 0.00 83 1 0.04 -0.05 0.21 -0.07 -0.05 0.00 -0.02 -0.05 0.07 84 1 0.05 0.08 0.22 -0.09 0.04 -0.01 -0.01 0.08 0.08 85 1 -0.02 0.02 -0.02 -0.06 -0.01 -0.02 -0.02 -0.00 -0.02 86 6 0.02 -0.00 0.02 0.14 -0.03 0.04 -0.03 0.03 0.06 87 6 0.04 -0.09 0.12 0.14 -0.08 -0.06 -0.03 0.07 0.11 88 1 -0.04 -0.11 0.18 0.14 -0.11 -0.12 -0.02 0.08 0.11 89 1 0.05 -0.09 0.12 0.20 -0.10 -0.05 -0.07 0.07 0.13 90 1 0.12 -0.13 0.14 0.07 -0.05 -0.07 -0.01 0.09 0.12 91 6 0.13 0.03 -0.06 0.13 0.02 0.12 -0.04 0.02 0.05 92 1 0.12 0.09 -0.14 0.13 0.05 0.19 -0.04 -0.01 0.02 93 1 0.21 -0.00 -0.04 0.06 0.03 0.10 -0.02 0.04 0.06 94 1 0.14 0.03 -0.06 0.21 -0.01 0.12 -0.08 0.02 0.07 95 6 -0.10 0.05 -0.01 0.23 -0.06 0.06 -0.07 -0.00 0.04 96 1 -0.08 0.04 -0.01 0.29 -0.08 0.07 -0.11 -0.00 0.06 97 1 -0.18 0.03 0.04 0.23 -0.09 -0.00 -0.06 0.01 0.05 98 1 -0.11 0.12 -0.08 0.23 -0.03 0.12 -0.07 -0.03 0.01 10 11 12 A A A Frequencies -- 39.6004 40.9309 43.7563 Red. masses -- 3.0162 3.2295 2.5803 Frc consts -- 0.0028 0.0032 0.0029 IR Inten -- 0.8676 0.5651 0.2924 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.03 -0.04 -0.01 -0.01 0.01 -0.01 0.02 2 1 -0.00 -0.01 -0.04 -0.04 0.00 0.00 0.02 -0.01 0.02 3 8 -0.01 -0.00 -0.03 -0.04 -0.03 -0.03 0.01 -0.01 0.01 4 3 -0.01 0.01 -0.03 -0.05 0.01 -0.00 0.00 0.01 0.02 5 8 -0.01 0.00 -0.03 -0.05 0.03 0.01 0.01 0.00 0.03 6 6 -0.00 -0.00 -0.02 -0.03 0.02 0.00 0.02 -0.00 0.02 7 8 0.03 -0.04 0.03 -0.05 -0.01 0.07 -0.01 0.03 -0.02 8 8 -0.05 0.02 -0.07 -0.05 -0.02 0.02 -0.02 0.02 -0.01 9 6 0.03 -0.04 0.03 -0.05 0.00 0.04 -0.00 0.00 -0.02 10 1 0.03 -0.03 0.05 -0.05 0.01 0.10 0.01 -0.00 -0.02 11 1 0.03 -0.02 0.02 -0.07 0.06 0.00 -0.02 -0.00 -0.02 12 6 0.02 -0.02 0.03 -0.03 -0.05 0.09 0.01 0.02 -0.01 13 1 -0.09 -0.02 -0.02 -0.13 -0.05 0.09 0.06 0.02 -0.00 14 1 0.06 -0.11 0.05 0.02 -0.15 0.11 -0.01 0.07 -0.02 15 6 -0.09 -0.05 -0.03 -0.06 -0.05 0.03 -0.06 0.01 0.01 16 1 -0.15 -0.11 0.00 -0.08 -0.07 0.04 -0.11 -0.03 0.08 17 1 -0.14 -0.03 -0.08 -0.07 -0.04 0.02 -0.11 0.07 -0.03 18 6 0.04 0.08 -0.07 -0.06 -0.01 0.06 0.02 0.04 0.00 19 1 0.05 0.10 -0.07 -0.15 -0.03 0.06 -0.12 -0.04 -0.00 20 1 0.02 0.15 -0.09 -0.04 0.03 0.15 0.04 0.16 0.14 21 6 -0.02 -0.00 -0.03 -0.05 -0.02 0.01 0.01 -0.02 0.02 22 6 -0.01 -0.01 -0.02 -0.03 -0.02 -0.01 0.01 -0.01 0.02 23 6 0.00 0.03 0.02 -0.02 0.00 -0.03 -0.02 -0.06 0.00 24 1 -0.01 0.06 0.00 -0.04 -0.01 -0.01 -0.02 -0.09 0.03 25 1 0.00 0.04 0.03 -0.02 -0.02 -0.05 -0.04 -0.06 -0.03 26 6 -0.00 -0.01 -0.01 -0.02 0.01 -0.01 0.01 -0.01 0.01 27 6 0.02 0.03 0.06 -0.00 0.03 -0.04 -0.02 -0.05 -0.01 28 1 0.02 0.06 0.07 -0.00 0.02 -0.04 -0.04 -0.09 -0.02 29 6 0.01 0.02 0.04 -0.01 0.06 -0.01 0.00 -0.05 0.03 30 1 -0.01 0.05 0.02 -0.03 0.05 0.01 0.00 -0.07 0.06 31 1 0.02 0.02 0.06 0.00 0.08 -0.02 -0.00 -0.04 0.03 32 6 -0.01 -0.02 -0.03 -0.03 0.04 0.01 0.03 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0.07 -0.01 -0.05 -0.05 -0.04 0.01 52 1 -0.02 0.08 0.06 0.08 -0.02 -0.09 -0.07 -0.07 0.00 53 6 -0.01 0.01 -0.02 -0.00 0.01 0.00 0.00 -0.00 0.02 54 6 0.01 -0.02 -0.03 -0.01 0.01 0.03 -0.02 0.03 0.00 55 1 0.05 -0.02 -0.01 -0.05 0.02 0.01 -0.04 0.02 0.00 56 1 0.01 -0.04 -0.06 -0.03 0.02 0.08 -0.01 0.05 0.00 57 6 0.00 0.03 0.02 0.06 -0.01 -0.02 -0.08 -0.00 -0.00 58 1 -0.01 0.04 0.02 0.09 -0.03 -0.02 -0.10 -0.00 -0.01 59 1 0.04 0.02 0.04 0.03 -0.00 -0.04 -0.10 -0.01 -0.01 60 6 -0.00 -0.00 -0.03 0.04 -0.01 0.03 -0.05 0.03 -0.00 61 1 0.02 -0.02 -0.03 0.03 -0.01 0.05 -0.07 0.06 -0.01 62 6 -0.05 0.01 -0.05 0.08 -0.03 0.06 -0.03 0.04 0.00 63 1 -0.05 -0.01 -0.09 0.06 -0.03 0.11 -0.01 0.07 0.00 64 1 -0.06 0.02 -0.05 0.11 -0.04 0.07 -0.05 0.05 -0.00 65 6 -0.07 0.07 0.00 0.10 -0.03 -0.02 -0.03 -0.04 0.01 66 1 -0.09 0.09 0.01 0.11 -0.03 -0.05 -0.01 -0.06 0.02 67 1 -0.08 0.08 0.01 0.14 -0.04 -0.02 -0.05 -0.04 0.01 68 6 -0.06 0.02 -0.04 0.03 -0.01 0.03 0.03 0.00 0.02 69 1 -0.08 0.04 -0.04 0.04 -0.01 0.01 0.05 -0.03 0.03 70 1 -0.07 -0.00 -0.07 0.02 -0.01 0.07 0.05 0.04 0.02 71 6 -0.08 0.04 -0.04 0.08 -0.03 0.03 -0.00 0.00 0.01 72 1 -0.11 0.04 -0.06 0.11 -0.04 0.05 0.01 0.01 0.02 73 6 0.01 -0.07 0.04 -0.02 -0.05 0.06 0.05 -0.02 0.01 74 6 0.11 0.03 -0.02 0.03 -0.03 0.00 0.21 0.02 -0.15 75 6 0.01 -0.06 0.02 -0.04 -0.08 -0.01 -0.01 -0.01 -0.02 76 6 0.09 0.13 0.06 0.06 0.06 0.06 -0.03 -0.04 -0.02 77 1 0.09 -0.18 -0.03 0.05 -0.22 -0.07 -0.02 0.01 0.00 78 1 -0.14 -0.09 0.05 -0.20 -0.11 -0.04 0.02 0.00 -0.02 79 1 0.14 0.29 -0.10 0.14 0.18 -0.07 -0.03 -0.10 0.02 80 1 0.14 0.21 0.28 0.12 0.12 0.24 -0.06 -0.06 -0.09 81 1 -0.01 -0.10 0.06 -0.06 -0.06 0.06 -0.03 0.01 -0.00 82 1 0.04 -0.11 0.11 -0.00 -0.06 0.11 0.11 -0.08 0.14 83 1 0.13 0.09 -0.06 0.07 0.07 -0.06 0.27 0.25 -0.32 84 1 0.21 0.00 0.01 0.11 -0.11 -0.03 0.39 -0.19 -0.22 85 1 0.00 -0.01 -0.02 -0.02 0.02 0.00 0.03 -0.00 0.02 86 6 0.00 -0.02 -0.00 0.02 -0.01 -0.04 -0.01 0.00 -0.00 87 6 0.01 -0.05 0.02 0.02 -0.06 -0.08 -0.01 0.01 0.00 88 1 -0.01 -0.07 0.02 0.01 -0.07 -0.06 -0.00 0.03 0.02 89 1 0.02 -0.06 0.03 0.06 -0.06 -0.10 -0.02 0.03 -0.01 90 1 0.03 -0.05 0.03 0.01 -0.10 -0.08 -0.00 -0.00 0.00 91 6 0.03 -0.00 -0.00 0.04 -0.01 -0.06 -0.01 -0.01 -0.02 92 1 0.03 0.01 -0.02 0.04 0.03 -0.04 -0.01 -0.02 -0.03 93 1 0.05 0.00 0.00 0.03 -0.04 -0.06 -0.00 -0.03 -0.02 94 1 0.04 -0.01 0.01 0.08 0.00 -0.08 -0.02 -0.00 -0.04 95 6 -0.02 -0.03 -0.01 0.04 0.04 -0.03 -0.01 0.03 0.00 96 1 -0.01 -0.04 0.00 0.08 0.04 -0.06 -0.02 0.04 -0.01 97 1 -0.04 -0.05 -0.01 0.02 0.03 -0.02 -0.01 0.04 0.02 98 1 -0.02 -0.01 -0.02 0.04 0.07 -0.01 -0.01 0.02 -0.00 13 14 15 A A A Frequencies -- 48.8273 52.7074 57.0892 Red. masses -- 3.4023 3.6762 4.0981 Frc consts -- 0.0048 0.0060 0.0079 IR Inten -- 0.1315 1.5445 0.4069 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.03 0.01 0.04 -0.03 0.04 0.03 0.01 2 1 0.01 0.00 -0.03 0.01 0.02 -0.05 0.05 0.02 0.01 3 8 -0.02 -0.02 -0.05 0.01 0.06 -0.02 0.03 0.04 0.02 4 3 -0.02 0.03 -0.01 0.02 -0.01 -0.05 0.04 -0.02 -0.01 5 8 -0.01 0.05 -0.00 0.01 -0.01 -0.05 0.05 0.00 0.01 6 6 0.01 0.03 -0.01 0.00 0.00 -0.05 0.04 0.01 0.00 7 8 0.03 -0.00 0.02 -0.08 0.02 0.02 -0.05 -0.01 0.08 8 8 0.02 0.02 0.03 0.08 -0.08 0.05 -0.07 -0.11 -0.06 9 6 0.03 -0.02 0.01 -0.08 0.07 0.02 -0.06 0.11 0.06 10 1 0.05 -0.02 0.02 -0.10 0.08 0.12 -0.14 0.13 0.05 11 1 0.02 -0.02 0.01 -0.07 0.16 -0.03 -0.02 0.12 0.06 12 6 0.04 0.01 0.02 -0.08 -0.08 0.05 -0.06 -0.06 0.09 13 1 0.03 0.01 0.01 -0.17 -0.08 0.10 -0.12 -0.06 0.11 14 1 0.05 -0.00 0.03 -0.05 -0.17 0.04 -0.04 -0.12 0.08 15 6 0.06 0.02 0.01 0.14 -0.05 0.01 -0.13 -0.10 -0.03 16 1 0.10 0.04 -0.04 0.17 -0.03 -0.03 -0.14 -0.10 0.01 17 1 0.11 -0.02 0.05 0.19 -0.07 0.06 -0.16 -0.10 -0.07 18 6 -0.02 0.01 0.05 -0.00 -0.10 0.11 -0.05 -0.12 -0.09 19 1 0.03 0.05 0.05 -0.16 -0.14 0.10 -0.02 -0.12 -0.08 20 1 -0.02 -0.06 0.01 0.03 -0.09 0.27 -0.06 -0.12 -0.11 21 6 -0.02 -0.02 -0.01 0.01 0.05 -0.05 0.04 0.03 0.01 22 6 -0.02 -0.02 -0.02 0.01 0.04 -0.03 0.04 0.03 0.01 23 6 -0.09 -0.09 0.00 -0.02 0.04 0.02 0.00 -0.02 -0.00 24 1 -0.11 -0.13 0.06 -0.02 0.05 0.00 0.01 -0.04 0.01 25 1 -0.14 -0.09 -0.07 -0.03 0.06 0.03 -0.01 -0.01 -0.02 26 6 0.00 -0.02 -0.01 0.00 0.02 -0.01 0.03 0.02 0.01 27 6 -0.08 -0.09 0.03 -0.03 0.01 0.05 -0.01 -0.03 -0.01 28 1 -0.14 -0.14 0.04 -0.04 0.02 0.07 -0.03 -0.06 -0.02 29 6 -0.01 -0.09 0.13 -0.01 -0.03 0.04 0.01 -0.03 0.01 30 1 -0.03 -0.13 0.19 -0.00 -0.01 0.02 0.02 -0.06 0.03 31 1 0.00 -0.09 0.16 -0.01 -0.05 0.06 0.01 -0.04 0.01 32 6 0.07 -0.01 0.09 0.02 -0.01 -0.03 0.05 0.01 0.03 33 1 0.13 0.03 0.08 0.03 -0.03 -0.05 0.07 0.03 0.04 34 1 0.04 -0.05 0.14 0.02 -0.00 -0.04 0.06 -0.01 0.05 35 6 0.08 -0.02 0.12 0.01 -0.05 0.01 0.04 0.00 0.03 36 1 0.14 -0.02 0.20 0.03 -0.07 -0.00 0.06 0.00 0.05 37 6 0.12 0.04 0.04 0.01 -0.07 0.03 0.03 0.04 -0.00 38 1 0.13 0.04 0.07 0.01 -0.09 0.06 0.02 0.03 -0.01 39 1 0.18 0.09 0.04 0.03 -0.09 0.01 0.05 0.07 0.01 40 6 0.03 0.04 -0.08 -0.00 0.00 0.01 0.02 0.05 -0.02 41 1 -0.01 0.04 -0.15 -0.02 0.03 0.02 0.00 0.05 -0.03 42 1 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0.02 0.02 97 1 -0.00 0.00 -0.02 -0.04 -0.06 -0.02 0.04 0.03 0.01 98 1 -0.00 0.01 -0.01 -0.04 -0.06 -0.02 0.04 0.02 0.01 16 17 18 A A A Frequencies -- 60.7472 68.3843 88.2797 Red. masses -- 3.0233 4.2307 3.3106 Frc consts -- 0.0066 0.0117 0.0152 IR Inten -- 1.4115 0.9958 4.1576 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.04 -0.05 0.02 0.03 0.02 0.03 -0.03 2 1 -0.04 -0.01 -0.04 -0.05 -0.00 0.02 -0.02 -0.02 -0.05 3 8 -0.03 -0.02 -0.04 -0.03 0.01 0.04 0.04 0.03 0.01 4 3 -0.02 0.01 -0.01 -0.00 -0.08 -0.04 0.03 -0.01 0.02 5 8 -0.05 0.02 -0.01 -0.02 -0.08 -0.04 -0.00 -0.10 -0.05 6 6 -0.04 0.01 -0.02 -0.05 -0.05 -0.02 -0.03 -0.07 -0.03 7 8 0.08 -0.07 0.03 0.01 -0.11 -0.03 0.01 0.01 -0.03 8 8 -0.01 -0.02 0.03 0.09 -0.01 -0.01 0.08 0.04 0.02 9 6 0.08 -0.01 0.03 0.01 -0.04 -0.01 0.02 0.01 -0.01 10 1 0.02 -0.01 -0.13 -0.05 -0.03 -0.06 0.02 0.01 0.00 11 1 0.11 -0.12 0.10 0.05 -0.07 0.01 0.02 0.02 -0.02 12 6 0.06 0.03 -0.00 -0.03 -0.08 -0.05 0.00 0.01 -0.03 13 1 0.08 0.04 -0.07 -0.10 -0.07 -0.09 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-0.01 87 6 -0.01 -0.05 -0.03 -0.01 -0.01 0.00 0.01 0.01 0.02 88 1 -0.02 -0.06 -0.04 -0.02 -0.02 -0.00 -0.01 -0.03 -0.04 89 1 0.00 -0.06 -0.02 0.02 -0.02 0.00 0.02 -0.04 0.08 90 1 -0.02 -0.04 -0.03 -0.02 -0.01 0.00 0.02 0.07 0.03 91 6 -0.00 -0.01 -0.01 0.01 0.04 0.03 0.03 0.08 0.06 92 1 -0.01 0.00 -0.00 0.00 0.06 0.04 0.03 0.10 0.05 93 1 -0.01 -0.00 -0.00 -0.00 0.03 0.03 0.04 0.14 0.07 94 1 0.01 -0.02 0.00 0.03 0.03 0.03 0.05 0.04 0.12 95 6 -0.01 -0.04 -0.02 0.00 0.02 0.02 -0.01 -0.06 -0.03 96 1 0.00 -0.05 -0.01 0.03 0.02 0.02 0.00 -0.10 0.04 97 1 -0.02 -0.06 -0.04 -0.01 0.01 0.02 -0.03 -0.10 -0.08 98 1 -0.01 -0.03 -0.02 0.00 0.05 0.03 -0.01 -0.05 -0.05 19 20 21 A A A Frequencies -- 95.1610 107.6377 120.4593 Red. masses -- 3.5248 3.7724 3.0845 Frc consts -- 0.0188 0.0258 0.0264 IR Inten -- 4.0322 4.5104 1.8898 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.05 -0.01 -0.01 0.02 -0.02 -0.00 -0.01 2 1 0.05 -0.03 0.05 0.02 -0.06 -0.01 -0.01 0.02 -0.00 3 8 -0.04 -0.04 0.02 -0.02 0.00 0.03 -0.00 -0.03 -0.03 4 3 0.01 0.00 -0.07 -0.03 0.06 0.08 0.02 -0.02 0.03 5 8 0.07 -0.02 -0.07 0.04 -0.10 -0.05 -0.01 0.03 0.01 6 6 0.06 -0.01 -0.04 0.02 -0.09 -0.07 -0.01 0.03 -0.00 7 8 0.02 -0.03 -0.02 -0.02 0.11 0.06 0.00 0.03 0.02 8 8 0.10 0.03 -0.03 -0.12 -0.03 0.10 0.10 -0.07 0.11 9 6 0.02 0.01 0.01 -0.01 -0.02 -0.01 0.00 0.01 0.01 10 1 -0.00 0.02 0.03 0.07 -0.04 -0.06 0.02 0.01 0.01 11 1 0.05 0.02 0.01 -0.10 -0.08 0.01 -0.01 0.01 0.00 12 6 -0.02 -0.05 -0.02 0.09 0.18 0.06 0.02 0.04 0.02 13 1 -0.07 -0.05 -0.01 0.25 0.18 0.04 0.06 0.04 0.02 14 1 -0.00 -0.10 -0.04 0.03 0.33 0.11 0.01 0.07 0.03 15 6 0.03 -0.00 0.01 -0.04 0.01 0.05 -0.04 0.05 0.12 16 1 0.08 0.06 -0.02 -0.09 -0.04 0.08 -0.07 0.07 0.28 17 1 0.02 -0.12 -0.01 -0.02 0.13 0.08 -0.12 0.12 0.04 18 6 -0.03 -0.02 0.08 -0.04 -0.01 0.03 0.22 -0.11 -0.14 19 1 -0.19 -0.01 0.06 0.01 -0.04 0.04 0.51 -0.16 -0.11 20 1 0.01 -0.06 0.23 -0.06 0.05 -0.02 0.15 -0.13 -0.42 21 6 -0.04 -0.06 0.10 -0.02 0.01 -0.00 -0.04 -0.01 0.01 22 6 -0.05 -0.06 0.11 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0.01 -0.02 -0.03 0.01 -0.02 -0.00 78 1 0.02 0.02 0.01 -0.01 -0.01 0.01 -0.01 -0.01 -0.01 79 1 -0.03 0.03 -0.01 0.09 -0.06 0.06 0.02 -0.03 0.02 80 1 0.03 0.00 0.02 -0.06 0.02 -0.05 -0.01 -0.00 -0.01 81 1 -0.26 0.02 0.15 0.22 0.01 -0.12 -0.04 0.09 -0.02 82 1 -0.04 0.18 0.23 0.02 -0.17 -0.18 0.01 -0.04 0.06 83 1 -0.03 0.10 -0.12 0.04 -0.04 0.10 -0.07 -0.17 -0.09 84 1 0.07 -0.09 -0.03 -0.06 0.01 0.00 0.03 0.01 0.00 85 1 0.04 -0.01 -0.05 -0.00 -0.06 -0.10 -0.00 0.03 -0.00 86 6 -0.02 -0.02 0.03 -0.00 0.00 0.00 -0.04 -0.01 0.01 87 6 -0.02 -0.06 -0.04 -0.00 -0.02 -0.00 -0.03 -0.08 -0.05 88 1 -0.02 -0.03 -0.00 -0.01 -0.03 -0.01 -0.05 -0.10 -0.04 89 1 0.02 -0.02 -0.13 0.01 -0.02 0.00 0.03 -0.08 -0.08 90 1 -0.06 -0.15 -0.07 -0.00 -0.01 -0.00 -0.06 -0.13 -0.06 91 6 -0.02 -0.06 -0.03 0.01 0.01 0.01 -0.01 -0.00 0.00 92 1 -0.02 -0.03 0.02 0.01 0.02 0.01 -0.01 0.04 0.05 93 1 -0.06 -0.14 -0.05 0.00 0.02 0.01 -0.04 -0.04 -0.01 94 1 0.01 -0.02 -0.11 0.02 0.01 0.01 0.05 0.00 -0.03 95 6 0.03 0.10 0.06 -0.00 -0.00 0.00 0.00 0.04 0.03 96 1 0.07 0.14 -0.02 0.01 -0.01 0.01 0.06 0.05 -0.01 97 1 0.04 0.13 0.11 -0.01 -0.01 -0.01 -0.02 0.03 0.04 98 1 0.03 0.13 0.12 -0.00 0.01 0.00 0.00 0.09 0.07 22 23 24 A A A Frequencies -- 127.4470 133.1904 137.9793 Red. masses -- 3.4671 3.9044 3.2034 Frc consts -- 0.0332 0.0408 0.0359 IR Inten -- 0.7925 2.1690 0.1610 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.00 0.01 0.01 -0.00 -0.04 -0.03 0.02 2 1 -0.02 0.05 0.00 -0.05 0.04 -0.01 -0.01 -0.05 0.01 3 8 -0.01 0.04 -0.01 0.02 -0.01 -0.01 -0.04 -0.00 0.06 4 3 -0.03 -0.03 0.03 0.05 0.05 -0.04 0.01 0.03 -0.00 5 8 -0.01 -0.03 -0.00 -0.03 -0.05 -0.06 -0.02 0.02 -0.01 6 6 -0.04 -0.00 -0.03 -0.07 -0.02 -0.02 0.01 -0.00 -0.00 7 8 -0.03 -0.08 -0.01 0.07 0.20 0.01 0.11 0.07 -0.08 8 8 -0.02 0.01 0.08 0.06 -0.01 -0.12 -0.01 -0.02 0.05 9 6 -0.03 -0.07 -0.03 0.08 0.16 0.06 0.12 0.17 0.06 10 1 -0.05 -0.07 -0.09 0.13 0.17 0.21 0.08 0.21 0.26 11 1 -0.04 -0.12 -0.00 0.09 0.27 0.00 0.24 0.33 -0.00 12 6 -0.02 -0.04 -0.02 0.07 0.13 0.03 -0.03 -0.08 -0.06 13 1 -0.05 -0.04 -0.05 0.14 0.12 0.10 -0.17 -0.10 0.03 14 1 -0.01 -0.06 0.00 0.03 0.18 -0.01 0.00 -0.23 -0.17 15 6 -0.06 0.06 0.08 0.06 -0.08 -0.10 -0.04 0.02 0.05 16 1 -0.08 0.05 0.14 0.10 -0.05 -0.17 -0.06 0.01 0.10 17 1 -0.09 0.11 0.05 0.08 -0.18 -0.09 -0.06 0.07 0.03 18 6 0.01 -0.00 0.01 -0.02 -0.02 -0.01 0.03 -0.02 -0.02 19 1 0.06 -0.03 0.02 -0.12 0.02 -0.03 0.10 -0.04 -0.01 20 1 -0.00 0.01 -0.03 0.01 -0.05 0.08 0.01 -0.01 -0.09 21 6 0.07 -0.03 0.03 0.01 -0.02 0.03 0.01 -0.02 -0.02 22 6 0.18 -0.09 0.08 0.02 -0.06 0.09 0.07 -0.01 -0.08 23 6 -0.02 0.02 -0.01 -0.01 0.02 -0.01 -0.04 -0.04 0.02 24 1 -0.03 0.02 -0.01 -0.01 0.02 -0.01 -0.08 -0.05 0.04 25 1 -0.03 0.02 -0.02 -0.03 0.03 -0.01 -0.03 -0.08 -0.01 26 6 -0.01 0.01 -0.02 -0.00 0.02 -0.02 -0.05 -0.04 0.03 27 6 -0.01 0.02 0.01 -0.02 0.00 0.01 -0.01 0.01 0.01 28 1 -0.02 0.02 0.02 -0.03 0.01 0.02 0.01 0.01 -0.00 29 6 -0.00 0.02 0.03 -0.01 -0.01 0.02 -0.04 0.06 0.03 30 1 -0.02 0.02 0.03 -0.01 -0.01 0.02 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0.05 0.01 0.00 -0.02 -0.00 0.00 68 6 -0.04 0.01 -0.05 -0.08 -0.01 0.01 0.02 -0.00 -0.00 69 1 -0.06 0.03 -0.08 -0.10 0.01 -0.01 0.02 -0.01 -0.00 70 1 -0.06 -0.02 -0.04 -0.11 -0.04 0.03 0.03 0.00 -0.01 71 6 -0.00 0.02 -0.03 -0.02 -0.03 0.02 0.00 0.01 -0.01 72 1 0.01 0.03 -0.03 -0.02 -0.03 0.03 0.00 0.01 -0.01 73 6 -0.02 0.03 0.02 -0.02 -0.04 0.00 0.00 -0.01 -0.01 74 6 -0.01 0.01 0.00 -0.00 -0.03 -0.02 -0.00 -0.02 -0.00 75 6 -0.00 0.01 -0.00 0.00 -0.03 0.01 0.02 -0.01 0.01 76 6 -0.00 0.00 -0.01 0.01 -0.00 0.01 -0.01 -0.02 -0.02 77 1 -0.02 0.07 -0.03 0.06 -0.17 0.06 0.05 -0.13 0.11 78 1 0.05 0.02 0.04 -0.12 -0.04 -0.10 -0.08 -0.01 -0.10 79 1 -0.02 0.03 -0.02 0.05 -0.07 0.05 -0.05 0.03 -0.04 80 1 0.02 0.00 0.01 -0.06 -0.00 -0.04 0.02 -0.01 0.02 81 1 -0.00 0.07 -0.01 -0.09 -0.09 0.04 0.04 0.03 -0.03 82 1 -0.02 -0.02 0.02 0.00 0.05 0.05 -0.00 -0.06 -0.03 83 1 -0.02 0.01 -0.02 0.00 -0.00 -0.04 -0.01 -0.04 0.01 84 1 -0.00 0.01 -0.00 0.03 -0.05 -0.02 -0.02 0.00 0.00 85 1 -0.07 0.02 -0.05 -0.12 -0.03 -0.01 0.03 -0.01 0.00 86 6 0.08 -0.04 0.04 0.01 -0.03 0.04 0.03 -0.02 -0.05 87 6 0.06 0.14 0.10 0.00 -0.01 0.01 0.02 0.05 0.02 88 1 0.14 0.25 0.20 0.02 0.04 0.08 0.04 0.05 0.00 89 1 -0.09 0.22 0.03 -0.01 0.05 -0.07 -0.04 0.04 0.08 90 1 0.10 0.09 0.10 -0.01 -0.08 -0.00 0.06 0.12 0.04 91 6 -0.03 -0.17 -0.09 -0.03 -0.09 -0.04 0.00 -0.03 -0.03 92 1 -0.02 -0.31 -0.14 -0.02 -0.12 -0.02 0.01 -0.08 -0.10 93 1 0.01 -0.23 -0.09 -0.04 -0.17 -0.05 0.05 0.03 -0.01 94 1 -0.18 -0.10 -0.16 -0.04 -0.04 -0.11 -0.07 -0.04 0.02 95 6 0.04 0.03 0.04 0.03 0.07 0.06 -0.03 -0.12 -0.08 96 1 -0.10 0.12 -0.03 0.02 0.12 -0.02 -0.10 -0.13 -0.01 97 1 0.13 0.14 0.13 0.06 0.12 0.12 -0.00 -0.12 -0.10 98 1 0.06 -0.10 0.01 0.04 0.05 0.09 -0.02 -0.18 -0.13 25 26 27 A A A Frequencies -- 140.3781 160.3337 192.9935 Red. masses -- 3.2793 3.9795 4.6360 Frc consts -- 0.0381 0.0603 0.1017 IR Inten -- 0.8136 0.3422 6.6735 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.01 0.03 -0.04 0.07 -0.00 -0.01 0.01 2 1 -0.01 -0.02 0.02 -0.01 -0.03 0.01 -0.04 -0.04 0.00 3 8 -0.04 0.00 0.03 0.02 -0.02 0.08 0.03 -0.06 0.00 4 3 -0.00 -0.01 -0.04 0.01 -0.02 0.02 0.02 -0.04 0.06 5 8 0.01 0.02 -0.03 -0.07 0.03 0.01 -0.17 0.20 0.23 6 6 0.01 0.01 0.01 -0.07 0.03 -0.02 0.01 0.06 0.04 7 8 -0.07 0.02 0.09 -0.01 -0.01 0.00 0.00 -0.01 -0.00 8 8 0.12 -0.01 -0.08 0.01 0.00 -0.02 0.04 0.01 -0.07 9 6 -0.08 -0.09 -0.02 -0.01 -0.01 -0.01 0.00 0.01 0.00 10 1 -0.02 -0.12 -0.15 -0.01 -0.02 -0.02 -0.01 0.02 0.03 11 1 -0.18 -0.20 0.01 -0.02 -0.02 -0.00 0.01 0.03 -0.00 12 6 0.06 0.13 0.08 -0.00 0.00 0.00 -0.00 -0.01 -0.00 13 1 0.22 0.14 0.02 0.01 0.00 -0.00 -0.01 -0.01 -0.01 14 1 0.02 0.29 0.16 -0.00 0.01 0.01 -0.00 -0.02 -0.00 15 6 0.07 -0.04 -0.05 0.01 -0.01 -0.01 0.05 -0.04 -0.06 16 1 0.13 0.01 -0.09 0.01 -0.01 -0.02 0.09 -0.01 -0.12 17 1 0.07 -0.16 -0.06 0.01 -0.02 -0.02 0.07 -0.12 -0.05 18 6 0.06 -0.04 -0.05 0.01 0.00 -0.01 0.03 0.01 -0.05 19 1 0.05 -0.01 -0.05 0.01 0.01 -0.01 0.04 0.04 -0.05 20 1 0.07 -0.10 -0.04 0.01 -0.00 -0.02 0.03 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-0.00 76 6 0.02 0.02 0.03 -0.00 0.00 0.00 -0.00 -0.01 -0.00 77 1 -0.02 0.06 -0.07 -0.01 0.01 -0.01 0.00 -0.01 0.00 78 1 0.03 -0.00 0.06 0.00 -0.00 0.01 -0.01 -0.00 -0.01 79 1 0.08 -0.06 0.07 0.00 -0.00 0.00 -0.01 -0.01 -0.00 80 1 -0.04 0.01 -0.03 -0.00 0.00 0.00 -0.01 -0.01 -0.00 81 1 -0.19 -0.03 0.09 -0.01 -0.01 0.01 -0.10 -0.04 0.06 82 1 -0.00 0.14 0.15 0.00 0.01 0.00 -0.00 0.09 0.07 83 1 -0.04 -0.02 -0.09 -0.00 -0.01 0.00 -0.02 -0.01 -0.03 84 1 0.05 -0.03 -0.01 0.00 0.01 0.01 0.03 0.01 0.01 85 1 0.01 -0.01 0.02 -0.01 0.01 -0.01 0.19 0.17 -0.03 86 6 0.04 -0.01 -0.05 -0.00 0.03 -0.01 0.01 -0.02 -0.01 87 6 0.03 0.07 0.03 0.00 0.02 0.00 0.01 0.00 -0.00 88 1 0.06 0.09 0.01 -0.01 -0.01 -0.03 0.01 0.01 0.00 89 1 -0.05 0.06 0.09 0.01 -0.01 0.04 -0.01 0.00 0.00 90 1 0.07 0.15 0.05 0.00 0.06 0.01 0.01 0.01 0.00 91 6 0.01 -0.03 -0.03 0.02 0.06 0.03 -0.00 -0.03 -0.03 92 1 0.01 -0.09 -0.10 0.02 0.09 0.03 -0.00 -0.05 -0.04 93 1 0.06 0.03 -0.01 0.02 0.10 0.04 0.01 -0.04 -0.02 94 1 -0.08 -0.04 0.02 0.04 0.04 0.07 -0.03 -0.02 -0.03 95 6 -0.02 -0.11 -0.08 -0.01 -0.01 -0.01 -0.00 -0.04 -0.02 96 1 -0.11 -0.13 -0.01 0.01 -0.03 0.02 -0.03 -0.04 -0.00 97 1 0.01 -0.11 -0.10 -0.02 -0.03 -0.04 0.01 -0.03 -0.02 98 1 -0.01 -0.19 -0.14 -0.01 0.01 -0.02 0.00 -0.07 -0.03 28 29 30 A A A Frequencies -- 195.0938 228.6859 238.6574 Red. masses -- 3.5329 1.0151 5.1137 Frc consts -- 0.0792 0.0313 0.1716 IR Inten -- 8.2441 0.0213 3.4597 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 0.06 -0.04 0.08 2 1 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.04 0.02 0.14 3 8 0.00 0.10 0.09 0.00 0.00 0.00 0.14 -0.08 0.20 4 3 0.01 -0.01 0.03 0.00 -0.00 0.00 0.15 -0.13 0.17 5 8 -0.04 0.06 0.08 -0.00 0.00 0.00 0.15 -0.11 0.15 6 6 0.01 0.02 0.02 -0.00 0.00 -0.00 0.05 -0.01 0.06 7 8 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.02 -0.00 8 8 0.01 0.00 -0.03 0.00 0.00 -0.00 -0.01 0.02 -0.03 9 6 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 10 1 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.02 0.01 0.01 11 1 -0.01 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0.03 0.06 -0.06 66 1 0.02 0.02 -0.05 0.00 0.00 -0.00 0.04 0.08 -0.12 67 1 0.03 0.04 0.00 0.00 0.00 -0.00 0.08 0.09 -0.03 68 6 0.00 -0.01 -0.03 -0.00 -0.00 -0.00 -0.05 0.03 -0.03 69 1 -0.01 -0.00 -0.05 -0.00 0.00 -0.00 -0.08 0.08 -0.06 70 1 -0.01 -0.03 -0.04 -0.00 -0.00 -0.00 -0.08 -0.02 -0.05 71 6 0.01 0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.03 -0.03 72 1 0.02 0.02 -0.02 0.00 -0.00 -0.00 0.00 0.02 -0.01 73 6 -0.01 0.00 0.01 -0.00 0.00 -0.00 0.01 -0.01 -0.01 74 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.02 0.01 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 -0.00 -0.00 -0.00 77 1 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 -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 -0.05 -0.02 0.03 0.00 0.00 -0.00 0.04 -0.02 -0.01 82 1 -0.00 0.04 0.03 -0.00 -0.00 -0.00 -0.00 -0.02 -0.03 83 1 -0.01 0.00 -0.02 -0.00 -0.00 0.00 0.02 0.03 0.03 84 1 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 85 1 0.06 0.06 -0.01 0.00 0.00 -0.00 0.01 0.04 0.02 86 6 -0.01 0.05 0.05 -0.00 -0.00 0.00 -0.03 -0.02 -0.04 87 6 -0.01 0.02 0.03 -0.00 0.01 -0.01 -0.03 -0.10 -0.08 88 1 -0.02 0.02 0.04 0.00 0.16 0.28 -0.06 -0.15 -0.15 89 1 0.01 0.02 0.00 -0.05 0.18 -0.28 0.06 -0.14 -0.06 90 1 -0.02 -0.01 0.02 0.04 -0.31 -0.03 -0.07 -0.07 -0.09 91 6 0.01 0.08 0.07 -0.01 -0.00 0.01 -0.03 -0.02 -0.03 92 1 0.01 0.13 0.13 -0.01 -0.16 -0.27 -0.03 -0.01 -0.02 93 1 -0.04 0.05 0.06 0.22 0.20 0.09 -0.03 -0.02 -0.03 94 1 0.09 0.07 0.05 -0.26 -0.05 0.21 -0.02 -0.02 -0.04 95 6 0.03 0.13 0.07 0.01 -0.01 0.00 -0.06 -0.09 -0.05 96 1 0.09 0.15 0.01 0.33 -0.14 0.08 -0.03 -0.15 0.02 97 1 0.00 0.13 0.11 -0.24 -0.22 -0.10 -0.11 -0.15 -0.11 98 1 0.02 0.19 0.12 -0.04 0.33 0.04 -0.06 -0.05 -0.09 31 32 33 A A A Frequencies -- 251.4677 261.6417 277.9639 Red. masses -- 4.5214 4.4433 2.0573 Frc consts -- 0.1685 0.1792 0.0937 IR Inten -- 9.8255 4.9460 10.2116 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.08 -0.06 0.01 0.04 -0.07 0.01 0.01 -0.03 2 1 0.02 -0.04 -0.13 0.18 0.12 -0.03 0.05 0.04 -0.02 3 8 0.03 0.26 0.13 -0.10 0.11 -0.23 -0.01 0.02 -0.08 4 3 0.05 0.03 0.02 -0.09 0.00 0.03 0.04 -0.02 -0.07 5 8 -0.03 0.03 -0.01 0.23 -0.07 0.16 0.05 0.02 0.03 6 6 0.01 -0.01 -0.01 0.12 0.03 0.05 0.04 0.03 0.01 7 8 -0.01 0.00 -0.00 0.01 -0.01 -0.01 -0.00 -0.02 0.01 8 8 -0.00 0.00 -0.00 -0.09 -0.02 0.05 0.15 0.03 -0.08 9 6 -0.01 -0.03 -0.01 0.01 0.03 0.01 -0.01 0.01 0.00 10 1 0.01 -0.04 -0.05 -0.01 0.04 0.05 -0.02 0.01 0.02 11 1 -0.03 -0.06 0.00 0.04 0.06 -0.00 0.00 0.02 -0.00 12 6 -0.01 -0.02 0.00 0.00 -0.00 -0.01 0.01 0.01 0.00 13 1 -0.04 -0.02 0.01 0.00 -0.00 -0.01 0.04 0.01 -0.02 14 1 -0.00 -0.04 -0.00 0.00 0.00 -0.01 -0.00 0.04 0.01 15 6 0.00 -0.00 -0.00 0.10 -0.03 -0.03 -0.11 0.04 0.02 16 1 0.01 0.01 -0.01 0.21 0.02 -0.24 -0.25 -0.03 0.29 17 1 0.01 -0.01 0.00 0.26 -0.17 0.12 -0.33 0.19 -0.17 18 6 0.00 0.00 -0.00 0.02 0.01 -0.04 -0.02 -0.02 0.05 19 1 0.00 0.00 -0.00 0.12 -0.01 -0.03 -0.17 0.02 0.04 20 1 0.00 0.00 -0.00 -0.02 0.07 -0.15 0.03 -0.11 0.22 21 6 0.12 0.11 -0.22 0.02 -0.02 0.02 0.02 -0.01 0.00 22 6 -0.01 -0.02 -0.01 0.00 -0.00 -0.00 0.01 -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 -0.02 0.02 25 1 0.02 0.00 0.03 -0.03 -0.03 -0.01 -0.03 -0.01 -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 -0.02 -0.00 -0.01 0.01 0.01 -0.01 0.01 0.01 30 1 0.06 -0.03 -0.02 -0.02 0.01 0.01 -0.03 0.02 0.01 31 1 -0.01 -0.04 -0.02 -0.01 0.01 0.02 -0.00 0.01 0.03 32 6 0.04 0.00 0.05 0.00 -0.00 0.02 0.00 0.00 0.01 33 1 0.07 0.06 0.08 0.00 0.02 0.04 -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 0.02 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 -0.00 -0.00 0.00 37 6 -0.05 0.06 0.01 -0.05 0.03 0.00 -0.03 0.02 0.00 38 1 -0.09 0.09 -0.08 -0.07 0.06 -0.06 -0.04 0.03 -0.03 39 1 -0.10 0.12 0.08 -0.09 0.06 0.05 -0.06 0.04 0.03 40 6 -0.01 -0.01 0.05 -0.01 -0.03 0.04 -0.01 -0.01 0.02 41 1 0.03 -0.03 0.09 0.02 -0.03 0.08 0.01 -0.02 0.05 42 1 -0.06 -0.04 0.07 -0.06 -0.05 0.06 -0.04 -0.03 0.03 43 6 0.03 0.02 -0.01 0.03 -0.00 -0.01 0.01 -0.00 -0.01 44 1 0.05 -0.02 -0.02 0.06 -0.05 -0.03 0.03 -0.03 -0.02 45 1 0.04 0.05 -0.03 0.06 0.05 -0.03 0.03 0.03 -0.02 46 6 -0.01 0.02 0.02 -0.01 -0.00 0.01 -0.01 -0.00 0.01 47 1 -0.00 0.02 0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.01 48 6 -0.00 0.00 0.01 -0.03 -0.04 -0.02 -0.01 -0.03 -0.01 49 1 0.01 0.00 0.02 -0.08 -0.06 -0.02 -0.05 -0.04 -0.01 50 1 -0.01 0.01 0.02 0.00 -0.06 -0.06 0.01 -0.05 -0.03 51 6 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 -0.01 -0.01 0.01 52 1 0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.01 -0.01 0.01 53 6 -0.00 0.00 0.00 -0.01 -0.00 -0.01 0.00 0.00 -0.00 54 6 -0.00 -0.00 0.01 -0.03 0.01 -0.00 0.00 -0.00 -0.00 55 1 -0.01 -0.00 0.00 -0.06 0.01 -0.02 -0.00 -0.00 0.00 56 1 -0.00 -0.00 0.01 -0.04 0.03 0.03 -0.00 -0.01 0.00 57 6 0.00 -0.01 0.01 -0.02 -0.01 0.02 -0.02 -0.01 0.03 58 1 0.00 -0.01 0.01 -0.03 0.01 0.03 -0.03 0.02 0.05 59 1 0.01 -0.00 0.01 -0.01 -0.02 0.04 -0.02 -0.04 0.06 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 -0.00 -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 -0.00 0.00 -0.05 -0.10 0.15 -0.02 -0.04 0.05 64 1 -0.00 -0.00 0.01 0.11 -0.11 0.06 0.03 -0.05 0.02 65 6 -0.01 -0.01 0.02 0.04 0.06 -0.03 0.01 0.02 -0.01 66 1 -0.01 -0.02 0.04 0.04 0.10 -0.14 0.01 0.04 -0.06 67 1 -0.03 -0.02 0.01 0.12 0.12 0.03 0.05 0.05 0.02 68 6 0.01 -0.00 0.01 -0.08 -0.01 -0.02 -0.03 -0.01 -0.00 69 1 0.02 -0.02 0.01 -0.14 0.06 -0.03 -0.06 0.02 0.00 70 1 0.02 0.01 0.02 -0.13 -0.10 -0.04 -0.05 -0.04 -0.01 71 6 0.00 -0.01 0.01 -0.02 -0.01 0.00 -0.01 -0.01 0.00 72 1 0.00 -0.00 0.01 -0.02 -0.01 0.00 -0.01 -0.01 0.00 73 6 -0.01 0.00 0.01 -0.04 0.03 0.05 0.04 -0.03 -0.05 74 6 -0.00 0.00 0.00 0.01 -0.00 -0.03 -0.02 -0.00 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 -0.01 0.02 -0.01 0.01 -0.02 0.01 0.00 -0.01 -0.00 78 1 0.02 0.00 0.02 -0.01 -0.00 -0.02 -0.01 -0.00 -0.01 79 1 -0.00 0.01 -0.01 -0.01 -0.00 -0.00 0.00 -0.01 0.01 80 1 0.01 0.00 0.01 -0.00 -0.00 -0.01 -0.01 -0.00 -0.01 81 1 -0.01 -0.00 0.01 -0.20 -0.02 0.09 0.22 0.02 -0.09 82 1 -0.00 0.01 0.01 0.00 0.17 0.15 -0.01 -0.19 -0.16 83 1 -0.00 0.00 -0.00 -0.01 0.04 -0.10 -0.00 -0.05 0.11 84 1 0.00 0.00 0.00 0.08 -0.04 -0.02 -0.09 0.03 0.02 85 1 0.07 -0.04 0.02 0.12 0.07 0.02 0.05 0.03 0.01 86 6 -0.04 -0.07 0.01 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 87 6 -0.03 -0.19 -0.07 -0.01 -0.01 -0.02 -0.00 0.01 0.00 88 1 -0.10 -0.20 0.01 -0.01 -0.03 -0.06 0.00 -0.08 -0.18 89 1 0.10 -0.15 -0.20 0.01 -0.03 -0.00 0.02 -0.10 0.17 90 1 -0.07 -0.37 -0.10 -0.02 0.02 -0.02 -0.03 0.20 0.01 91 6 -0.10 -0.15 -0.08 0.00 0.01 -0.01 -0.01 -0.01 -0.01 92 1 -0.09 -0.18 0.04 -0.00 0.01 -0.01 -0.01 -0.01 0.02 93 1 -0.20 -0.31 -0.12 0.00 0.01 -0.00 -0.04 -0.05 -0.03 94 1 -0.08 -0.06 -0.24 0.00 0.00 -0.00 0.01 0.00 -0.05 95 6 -0.03 -0.05 0.01 -0.02 -0.02 -0.02 -0.00 0.01 -0.00 96 1 -0.04 -0.04 0.00 0.01 -0.05 0.01 0.20 -0.08 0.04 97 1 -0.03 -0.04 0.02 -0.05 -0.06 -0.04 -0.17 -0.13 -0.05 98 1 -0.03 -0.05 0.01 -0.02 0.01 -0.03 -0.03 0.23 0.01 34 35 36 A A A Frequencies -- 278.3130 280.7827 294.3024 Red. masses -- 1.1374 1.0717 2.4565 Frc consts -- 0.0519 0.0498 0.1254 IR Inten -- 1.6848 0.2608 0.6915 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 0.01 -0.01 0.03 2 1 -0.02 -0.01 0.01 0.01 0.00 0.00 0.03 0.01 0.04 3 8 -0.00 -0.00 0.02 0.00 -0.01 -0.02 -0.00 -0.00 0.02 4 3 -0.01 0.01 0.01 0.00 -0.01 -0.00 0.00 0.17 -0.05 5 8 -0.02 -0.00 -0.02 0.01 -0.00 0.01 0.03 0.04 -0.05 6 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.03 0.03 -0.01 7 8 0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.19 -0.02 8 8 -0.04 -0.01 0.02 0.01 0.00 -0.01 0.01 -0.00 -0.00 9 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.03 -0.12 -0.06 10 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.24 -0.21 -0.31 11 1 -0.00 -0.01 0.00 0.00 0.01 -0.00 -0.12 -0.37 0.05 12 6 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.07 -0.09 0.04 13 1 -0.02 -0.01 0.01 0.01 0.00 -0.01 -0.32 -0.11 0.24 14 1 0.00 -0.02 -0.00 -0.00 0.01 0.00 0.02 -0.35 -0.05 15 6 0.03 -0.01 -0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 16 1 0.07 0.01 -0.08 -0.03 -0.00 0.03 -0.00 -0.00 0.01 17 1 0.09 -0.05 0.05 -0.03 0.02 -0.02 -0.01 0.00 -0.01 18 6 0.01 0.01 -0.01 -0.00 -0.00 0.01 0.01 -0.01 -0.00 19 1 0.05 -0.01 -0.01 -0.02 0.00 0.00 0.01 -0.01 -0.00 20 1 -0.01 0.03 -0.06 0.00 -0.01 0.02 0.01 -0.02 -0.01 21 6 0.01 -0.01 0.01 -0.01 -0.00 0.00 0.03 -0.04 0.05 22 6 0.02 -0.01 0.01 0.01 0.01 -0.02 0.00 -0.00 0.01 23 6 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 24 1 0.01 0.01 -0.01 -0.00 -0.00 0.00 0.03 0.01 -0.01 25 1 0.01 0.01 0.01 -0.01 -0.00 -0.00 0.02 0.01 0.02 26 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 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 0.00 -0.01 -0.01 29 6 0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.01 0.00 30 1 0.01 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.01 0.01 31 1 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.01 0.02 0.00 32 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.00 -0.02 33 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.03 -0.03 -0.03 34 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.03 0.03 -0.04 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 -0.00 0.01 0.00 37 6 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.01 0.00 38 1 0.01 -0.01 0.01 -0.00 0.00 -0.00 0.03 -0.03 0.04 39 1 0.02 -0.01 -0.01 -0.01 0.00 0.00 0.05 -0.03 -0.03 40 6 0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.02 -0.01 41 1 -0.00 0.01 -0.02 0.00 -0.00 0.00 -0.01 0.01 -0.03 42 1 0.01 0.01 -0.01 -0.00 -0.00 0.00 0.01 0.03 -0.00 43 6 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.02 0.00 0.00 44 1 -0.01 0.01 0.01 0.00 -0.00 -0.00 -0.04 0.03 0.01 45 1 -0.01 -0.01 0.01 0.00 0.00 -0.00 -0.04 -0.02 0.01 46 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 47 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 48 6 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.04 -0.01 49 1 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.06 -0.05 -0.02 50 1 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.03 -0.08 -0.02 51 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.02 0.01 52 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.02 0.01 53 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.01 0.00 54 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 0.01 55 1 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.01 0.00 56 1 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.01 0.01 57 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.03 -0.02 0.03 58 1 0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.05 0.03 0.06 59 1 0.00 0.01 -0.01 0.00 0.00 -0.00 -0.03 -0.05 0.07 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 -0.02 62 6 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.05 0.04 63 1 0.01 0.01 -0.02 -0.00 -0.00 0.01 -0.04 -0.07 0.09 64 1 -0.01 0.01 -0.01 0.01 -0.00 0.00 0.06 -0.08 0.03 65 6 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.02 0.02 -0.02 66 1 -0.01 -0.01 0.02 0.00 0.00 -0.01 0.02 0.05 -0.10 67 1 -0.02 -0.02 -0.00 0.00 0.01 0.00 0.08 0.07 0.03 68 6 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.04 -0.01 -0.00 69 1 0.02 -0.01 0.00 -0.00 0.00 -0.00 -0.09 0.04 0.01 70 1 0.02 0.01 0.01 -0.00 -0.00 -0.00 -0.07 -0.06 -0.02 71 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.02 0.01 72 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.02 0.01 73 6 -0.01 0.01 0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 74 6 0.00 0.00 -0.01 -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 0.02 0.02 0.02 76 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.01 77 1 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.03 0.14 -0.00 78 1 0.01 0.00 0.01 -0.00 -0.00 -0.00 0.13 0.03 0.13 79 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.06 -0.03 80 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.09 0.00 0.06 81 1 -0.06 -0.01 0.02 0.02 0.00 -0.01 0.01 0.00 -0.01 82 1 0.00 0.05 0.04 -0.00 -0.02 -0.02 0.00 -0.01 -0.00 83 1 -0.00 0.01 -0.03 0.00 -0.00 0.01 -0.00 -0.01 0.00 84 1 0.02 -0.01 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 85 1 -0.02 -0.01 -0.00 0.01 0.00 0.00 0.03 0.01 0.00 86 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 87 6 0.00 0.03 0.02 0.00 0.03 0.02 -0.00 -0.00 -0.02 88 1 0.02 -0.06 -0.19 0.01 0.22 0.36 -0.00 0.00 -0.01 89 1 -0.01 -0.09 0.23 -0.08 0.24 -0.30 0.01 0.01 -0.05 90 1 -0.02 0.28 0.04 0.07 -0.34 -0.00 -0.02 -0.04 -0.03 91 6 -0.01 -0.03 -0.03 0.01 0.02 0.01 0.01 0.01 0.01 92 1 -0.01 0.05 0.18 0.01 0.22 0.38 0.00 0.03 0.01 93 1 -0.18 -0.19 -0.09 -0.30 -0.22 -0.10 0.00 0.02 0.00 94 1 0.14 0.03 -0.20 0.35 0.07 -0.23 0.02 0.01 0.01 95 6 0.00 -0.00 -0.00 -0.01 -0.04 -0.01 -0.02 -0.02 -0.01 96 1 0.40 -0.17 0.09 -0.01 -0.07 0.03 -0.05 -0.02 0.01 97 1 -0.33 -0.27 -0.12 -0.03 -0.07 -0.04 -0.01 -0.01 -0.02 98 1 -0.06 0.43 0.02 -0.02 -0.03 -0.04 -0.02 -0.04 -0.04 37 38 39 A A A Frequencies -- 309.9081 313.1636 323.6706 Red. masses -- 3.1121 2.0601 2.0135 Frc consts -- 0.1761 0.1190 0.1243 IR Inten -- 9.6383 0.8428 0.0666 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.07 -0.00 0.00 0.02 -0.00 -0.01 -0.01 2 1 -0.02 -0.04 -0.08 0.00 0.03 0.03 0.00 -0.02 -0.01 3 8 0.10 -0.11 -0.08 -0.02 0.03 0.02 0.01 -0.02 -0.00 4 3 0.07 -0.04 0.13 -0.01 0.01 -0.02 0.01 -0.01 0.01 5 8 -0.02 -0.05 0.09 0.01 0.01 -0.02 0.00 0.00 0.00 6 6 -0.01 -0.05 0.01 -0.01 0.02 0.00 0.01 -0.01 0.00 7 8 0.01 0.11 -0.02 -0.00 -0.01 0.00 -0.00 0.00 -0.00 8 8 0.00 0.00 -0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 9 6 0.02 -0.05 -0.03 -0.00 0.01 0.00 -0.00 -0.00 -0.00 10 1 0.14 -0.10 -0.16 -0.02 0.01 0.02 0.00 -0.00 -0.00 11 1 -0.06 -0.18 0.02 0.01 0.02 -0.00 -0.00 -0.00 -0.00 12 6 -0.03 -0.04 0.02 0.00 0.01 -0.00 -0.00 -0.00 -0.00 13 1 -0.17 -0.06 0.13 0.02 0.01 -0.02 -0.00 -0.00 -0.00 14 1 0.01 -0.19 -0.03 -0.00 0.02 0.00 0.00 -0.00 0.00 15 6 0.00 -0.01 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 16 1 0.00 -0.01 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 17 1 0.00 -0.01 -0.02 -0.00 0.00 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 -0.02 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 20 1 -0.00 0.00 0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.00 21 6 -0.07 0.06 -0.10 0.03 -0.03 0.04 -0.01 0.01 -0.02 22 6 -0.02 0.01 -0.03 0.01 -0.00 0.01 -0.01 0.00 -0.01 23 6 -0.09 -0.04 -0.01 -0.05 -0.06 -0.01 0.06 0.07 0.01 24 1 -0.18 -0.10 0.10 -0.16 -0.10 0.09 0.19 0.12 -0.12 25 1 -0.15 -0.09 -0.14 -0.05 -0.16 -0.13 0.07 0.19 0.16 26 6 0.02 0.02 -0.03 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 27 6 -0.03 0.02 0.03 0.04 0.04 -0.00 -0.04 -0.04 -0.00 28 1 -0.02 0.04 0.05 0.07 0.08 0.01 -0.07 -0.07 -0.01 29 6 -0.04 0.03 0.03 0.01 0.03 -0.05 -0.01 -0.04 0.05 30 1 -0.08 0.08 0.01 0.03 0.06 -0.09 -0.03 -0.07 0.09 31 1 -0.01 0.03 0.09 0.00 0.01 -0.05 -0.01 -0.02 0.04 32 6 0.05 0.02 0.04 0.04 0.01 0.07 -0.05 -0.01 -0.08 33 1 0.08 0.13 0.10 0.07 0.16 0.17 -0.07 -0.14 -0.17 34 1 0.10 -0.07 0.10 0.13 -0.13 0.16 -0.14 0.12 -0.15 35 6 -0.02 -0.01 -0.01 -0.02 -0.00 -0.04 0.02 0.00 0.04 36 1 -0.01 -0.05 -0.04 -0.05 0.00 -0.08 0.05 0.00 0.08 37 6 -0.11 0.02 -0.00 -0.02 -0.05 -0.01 0.03 0.04 0.01 38 1 -0.15 0.08 -0.14 0.01 -0.04 0.02 0.02 0.03 -0.00 39 1 -0.21 0.07 0.09 -0.03 -0.10 -0.03 0.06 0.08 0.02 40 6 -0.01 -0.01 0.02 0.01 0.06 -0.08 -0.01 -0.07 0.07 41 1 -0.00 0.04 0.08 -0.12 0.14 -0.17 0.13 -0.16 0.16 42 1 -0.02 -0.05 -0.00 0.17 0.12 -0.15 -0.18 -0.13 0.14 43 6 0.06 -0.00 0.01 0.02 0.00 0.05 -0.02 -0.01 -0.05 44 1 0.14 -0.11 -0.02 0.03 0.03 0.10 -0.04 -0.03 -0.10 45 1 0.13 0.10 -0.03 -0.00 -0.02 0.05 -0.00 0.00 -0.03 46 6 -0.03 -0.03 0.04 0.00 -0.03 0.03 0.01 0.03 -0.04 47 1 -0.03 -0.05 0.06 0.00 -0.06 0.06 0.01 0.06 -0.07 48 6 0.01 0.03 0.01 -0.03 -0.07 -0.07 -0.02 -0.08 -0.05 49 1 0.05 0.03 0.03 -0.20 -0.18 -0.05 -0.18 -0.19 -0.03 50 1 -0.04 0.08 -0.00 0.07 -0.15 -0.22 0.07 -0.14 -0.20 51 6 0.02 0.03 0.01 0.01 0.04 0.02 0.01 0.04 0.03 52 1 0.02 0.04 0.01 0.03 0.08 0.05 0.02 0.07 0.07 53 6 -0.02 -0.02 -0.01 -0.00 0.01 0.00 0.01 0.00 0.00 54 6 -0.04 0.00 0.00 -0.05 0.06 0.02 -0.06 0.08 0.03 55 1 -0.08 0.02 -0.03 -0.15 0.14 -0.08 -0.19 0.17 -0.10 56 1 -0.05 0.03 0.06 -0.09 0.10 0.18 -0.10 0.15 0.21 57 6 0.05 0.02 -0.05 0.05 -0.00 0.04 0.05 0.01 0.00 58 1 0.08 -0.07 -0.10 0.02 0.03 0.06 0.03 -0.01 -0.02 59 1 0.07 0.09 -0.11 0.09 -0.03 0.08 0.11 0.03 0.01 60 6 0.01 -0.00 0.00 0.04 -0.04 -0.01 0.03 -0.03 -0.02 61 1 0.02 -0.02 0.04 0.07 -0.08 -0.03 0.07 -0.06 -0.03 62 6 0.01 0.03 -0.02 -0.02 -0.05 -0.04 -0.01 -0.04 -0.03 63 1 0.02 0.03 -0.07 -0.03 -0.08 -0.08 -0.03 -0.09 -0.05 64 1 -0.03 0.07 -0.01 -0.03 -0.03 -0.03 0.01 -0.03 -0.02 65 6 -0.03 -0.01 0.02 -0.03 0.04 0.01 -0.04 0.05 0.01 66 1 -0.04 -0.05 0.12 -0.07 0.09 0.00 -0.07 0.08 0.02 67 1 -0.11 -0.06 -0.03 0.00 0.03 0.01 -0.03 0.04 0.01 68 6 0.06 0.01 -0.01 0.08 0.01 0.04 0.09 0.01 0.03 69 1 0.12 -0.06 -0.02 0.18 -0.13 0.13 0.17 -0.11 0.11 70 1 0.10 0.08 0.01 0.20 0.17 0.03 0.18 0.14 0.01 71 6 0.01 0.03 -0.01 -0.05 -0.01 -0.01 -0.05 0.00 -0.02 72 1 0.01 0.04 -0.03 -0.10 -0.02 -0.02 -0.09 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 0.01 0.01 0.01 -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 -0.02 0.06 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 78 1 0.06 0.01 0.06 -0.01 -0.00 -0.01 -0.00 -0.00 0.00 79 1 -0.01 0.03 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 80 1 0.04 0.00 0.03 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 81 1 0.00 -0.01 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 0.01 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 0.00 -0.00 -0.00 85 1 0.03 -0.02 -0.01 -0.03 0.02 0.00 0.02 -0.01 0.01 86 6 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 87 6 0.00 0.02 0.06 -0.00 -0.01 -0.02 0.00 0.00 0.02 88 1 -0.00 0.02 0.07 0.00 -0.01 -0.03 -0.00 0.00 0.03 89 1 -0.04 0.01 0.10 0.02 -0.00 -0.04 -0.01 0.00 0.03 90 1 0.06 0.05 0.08 -0.02 -0.02 -0.03 0.02 0.01 0.02 91 6 -0.01 -0.02 -0.01 0.00 0.01 0.01 -0.00 -0.00 -0.00 92 1 -0.01 -0.04 -0.01 0.00 0.01 0.00 -0.00 -0.01 -0.00 93 1 -0.01 -0.03 -0.01 0.01 0.02 0.01 -0.00 -0.00 -0.00 94 1 -0.03 -0.01 -0.02 0.01 0.00 0.02 -0.01 -0.00 -0.00 95 6 0.05 0.04 0.02 -0.02 -0.01 -0.01 0.02 0.01 0.01 96 1 0.10 0.06 -0.03 -0.04 -0.02 0.01 0.03 0.02 -0.01 97 1 0.07 0.05 0.03 -0.03 -0.01 -0.01 0.03 0.02 0.01 98 1 0.05 0.06 0.09 -0.02 -0.02 -0.03 0.02 0.01 0.03 40 41 42 A A A Frequencies -- 325.8905 331.8415 343.8998 Red. masses -- 2.4062 3.2032 2.7957 Frc consts -- 0.1506 0.2078 0.1948 IR Inten -- 3.2384 6.8466 0.8523 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.01 -0.07 0.00 0.01 0.05 -0.02 -0.02 2 1 0.03 -0.15 -0.06 0.01 0.00 -0.01 0.01 -0.00 -0.01 3 8 0.01 -0.04 0.04 -0.14 0.11 0.00 0.03 -0.01 -0.05 4 3 -0.00 0.03 -0.03 -0.10 -0.02 0.07 0.01 0.02 -0.03 5 8 -0.01 0.06 -0.02 0.01 -0.06 0.14 -0.06 0.05 -0.03 6 6 0.09 -0.04 -0.01 -0.01 -0.04 0.01 0.01 -0.01 -0.04 7 8 -0.00 -0.04 0.00 0.01 0.07 -0.01 -0.00 -0.02 0.00 8 8 -0.01 -0.00 0.01 0.08 0.01 -0.05 -0.01 -0.00 0.01 9 6 -0.01 0.01 0.01 0.02 -0.02 -0.01 -0.01 0.00 0.00 10 1 -0.04 0.02 0.04 0.08 -0.04 -0.06 -0.02 0.01 0.01 11 1 0.01 0.05 -0.01 -0.02 -0.07 0.01 0.00 0.02 -0.00 12 6 0.01 0.01 -0.01 -0.01 -0.02 0.01 0.00 0.00 -0.00 13 1 0.04 0.01 -0.04 -0.08 -0.03 0.07 0.02 0.01 -0.02 14 1 -0.00 0.05 0.01 0.01 -0.09 -0.02 -0.00 0.02 0.01 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 -0.00 -0.06 -0.01 0.07 0.01 0.00 -0.01 17 1 0.01 -0.00 0.01 -0.10 0.03 -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 0.01 -0.00 -0.00 -0.06 0.01 0.00 0.02 -0.00 -0.00 20 1 -0.00 0.00 -0.01 0.03 -0.06 0.07 -0.00 0.01 -0.02 21 6 -0.07 0.06 -0.09 -0.04 -0.01 0.02 0.15 -0.08 0.04 22 6 -0.03 0.01 -0.04 -0.01 -0.00 0.01 0.10 -0.06 0.02 23 6 0.00 -0.02 0.01 0.05 0.02 0.00 -0.02 0.02 -0.00 24 1 -0.02 -0.02 0.02 0.09 0.08 -0.07 -0.03 0.05 -0.02 25 1 0.01 -0.04 -0.00 0.13 0.02 0.11 -0.03 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 0.01 0.00 -0.01 0.04 0.00 -0.03 -0.02 0.02 0.03 28 1 0.04 0.01 -0.02 0.05 0.00 -0.03 -0.03 0.02 0.04 29 6 -0.00 0.01 -0.03 0.04 -0.04 -0.08 -0.01 -0.00 0.02 30 1 0.02 0.00 -0.03 0.16 -0.11 -0.09 0.00 -0.00 0.01 31 1 -0.02 0.01 -0.05 -0.05 -0.09 -0.18 -0.03 -0.02 0.02 32 6 -0.01 0.00 0.03 -0.05 -0.03 0.03 0.01 0.01 0.00 33 1 -0.03 0.04 0.06 -0.05 -0.02 0.04 0.03 0.03 0.01 34 1 0.01 -0.03 0.05 -0.06 -0.03 0.04 -0.00 -0.01 0.04 35 6 -0.02 0.02 -0.01 -0.00 0.02 0.01 0.00 0.01 0.01 36 1 -0.03 0.03 -0.01 -0.04 0.08 0.03 0.02 -0.01 0.02 37 6 0.02 -0.02 -0.00 0.09 -0.01 -0.00 -0.05 0.05 0.00 38 1 0.05 -0.02 0.05 0.14 -0.02 0.10 -0.08 0.09 -0.09 39 1 0.03 -0.06 -0.04 0.14 -0.08 -0.08 -0.11 0.10 0.07 40 6 0.02 0.02 -0.04 0.02 -0.01 -0.05 -0.01 -0.02 0.00 41 1 -0.04 0.04 -0.10 -0.02 -0.04 -0.14 0.01 -0.02 0.03 42 1 0.09 0.07 -0.06 0.07 0.03 -0.06 -0.04 -0.04 0.01 43 6 -0.03 -0.00 0.03 -0.04 -0.01 0.03 -0.01 0.02 0.02 44 1 -0.06 0.06 0.05 -0.13 0.11 0.06 -0.02 0.02 0.01 45 1 -0.06 -0.06 0.05 -0.11 -0.13 0.09 -0.00 0.01 0.04 46 6 0.01 -0.01 -0.00 0.05 -0.00 -0.03 -0.01 0.00 0.01 47 1 0.01 -0.01 0.00 0.07 -0.00 -0.04 0.02 -0.01 0.00 48 6 0.04 -0.06 0.06 0.01 0.04 0.02 0.02 -0.01 0.04 49 1 0.06 -0.08 0.09 0.12 0.05 0.06 0.10 -0.02 0.08 50 1 0.04 -0.07 0.09 -0.07 0.13 0.05 -0.02 0.03 0.07 51 6 -0.04 -0.03 0.05 0.01 0.02 0.01 -0.02 -0.01 0.04 52 1 -0.08 -0.05 0.11 0.02 0.04 0.02 -0.03 0.00 0.07 53 6 0.07 -0.03 -0.00 -0.03 -0.06 -0.03 0.02 -0.05 -0.04 54 6 -0.02 0.07 0.01 -0.06 -0.03 0.01 -0.04 -0.01 0.02 55 1 -0.15 0.08 -0.05 -0.13 -0.04 -0.01 -0.14 -0.02 -0.00 56 1 0.01 0.19 0.11 -0.07 0.00 0.06 -0.03 0.05 0.08 57 6 -0.02 -0.01 -0.08 0.06 0.01 -0.09 0.02 -0.02 -0.07 58 1 -0.05 -0.14 -0.17 0.13 -0.15 -0.18 0.06 -0.16 -0.15 59 1 0.03 0.10 -0.15 0.08 0.15 -0.21 0.05 0.12 -0.17 60 6 -0.02 0.02 -0.02 -0.00 -0.00 0.04 -0.01 -0.00 0.04 61 1 -0.03 0.05 -0.04 -0.01 -0.02 0.10 -0.02 0.00 0.06 62 6 0.04 -0.08 0.10 0.02 0.05 0.01 0.03 -0.01 0.07 63 1 -0.10 -0.20 0.30 0.02 0.03 -0.03 -0.04 -0.08 0.13 64 1 0.29 -0.18 0.12 0.01 0.11 0.04 0.15 -0.01 0.11 65 6 -0.01 0.07 -0.00 -0.06 -0.03 0.03 -0.06 -0.01 0.03 66 1 0.02 0.07 -0.11 -0.05 -0.11 0.19 -0.04 -0.07 0.12 67 1 0.02 0.16 0.07 -0.20 -0.10 -0.05 -0.17 -0.02 -0.01 68 6 -0.04 -0.01 -0.07 0.05 -0.01 -0.05 0.02 -0.02 -0.07 69 1 -0.12 0.08 -0.06 0.11 -0.06 -0.10 0.03 -0.01 -0.09 70 1 -0.08 -0.11 -0.15 0.09 0.05 -0.04 0.03 -0.02 -0.10 71 6 -0.02 0.03 -0.03 0.02 0.05 -0.03 0.01 0.04 -0.03 72 1 -0.03 0.06 -0.06 0.04 0.09 -0.05 0.02 0.09 -0.07 73 6 -0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.01 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 0.00 0.00 0.00 -0.00 -0.00 -0.00 77 1 0.00 -0.01 -0.00 -0.00 0.02 0.01 0.00 -0.01 -0.00 78 1 -0.02 -0.00 -0.02 0.03 0.01 0.03 -0.01 -0.00 -0.01 79 1 0.00 -0.01 0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 80 1 -0.01 -0.00 -0.01 0.02 0.00 0.02 -0.01 0.00 -0.00 81 1 0.00 0.00 0.00 0.04 -0.01 -0.02 -0.02 0.00 0.01 82 1 -0.00 0.00 0.00 -0.00 -0.05 -0.04 -0.00 0.01 0.01 83 1 -0.00 -0.00 0.00 -0.01 -0.02 0.02 -0.00 0.00 -0.01 84 1 -0.00 0.00 0.00 -0.02 0.00 0.01 0.00 -0.00 0.00 85 1 0.19 -0.06 0.01 0.03 0.02 -0.03 0.04 0.01 -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 0.07 -0.00 0.02 0.00 0.03 0.00 -0.10 88 1 -0.02 0.01 0.11 0.01 0.03 -0.00 0.09 0.01 -0.17 89 1 -0.05 0.00 0.11 -0.02 0.02 0.00 0.08 0.01 -0.15 90 1 0.08 0.02 0.10 -0.01 0.03 0.00 -0.10 0.00 -0.14 91 6 -0.02 -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 -0.02 0.02 0.03 0.19 93 1 -0.02 -0.03 -0.02 0.03 0.00 -0.00 -0.06 0.15 0.12 94 1 -0.04 -0.00 -0.04 0.02 0.00 -0.00 0.06 -0.05 0.22 95 6 0.07 0.03 0.02 0.00 -0.01 0.00 -0.13 0.06 -0.03 96 1 0.11 0.05 -0.03 0.00 -0.01 0.01 -0.18 0.09 -0.05 97 1 0.11 0.05 0.01 0.01 -0.01 -0.01 -0.27 0.06 0.12 98 1 0.07 0.03 0.11 0.00 -0.02 0.00 -0.16 0.15 -0.20 43 44 45 A A A Frequencies -- 345.5959 355.8039 373.8687 Red. masses -- 2.3225 2.3655 3.1100 Frc consts -- 0.1634 0.1764 0.2561 IR Inten -- 0.5005 2.7791 0.6175 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.03 -0.01 0.02 0.00 0.10 -0.04 -0.03 2 1 -0.03 -0.01 0.00 -0.03 0.02 0.02 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 0.01 -0.02 0.02 0.02 -0.00 0.01 0.06 0.05 -0.06 5 8 0.03 -0.03 0.01 -0.01 0.01 -0.01 0.01 0.05 -0.03 6 6 0.00 -0.00 0.03 0.00 0.00 -0.00 0.02 0.03 -0.04 7 8 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.00 8 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -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 0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.03 0.01 0.01 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 0.00 -0.00 13 1 -0.01 -0.00 0.01 0.00 0.00 -0.00 0.02 0.01 -0.03 14 1 0.00 -0.01 -0.00 -0.00 0.00 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 0.01 0.00 -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 -0.01 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 0.01 -0.02 21 6 0.04 -0.02 -0.06 -0.01 -0.00 0.03 0.18 -0.08 -0.01 22 6 0.02 -0.02 -0.05 -0.07 -0.02 0.09 -0.06 0.00 -0.02 23 6 -0.02 0.07 -0.02 -0.05 0.05 -0.03 0.03 -0.03 0.02 24 1 -0.02 0.17 -0.11 -0.06 0.07 -0.04 0.02 0.00 -0.01 25 1 0.02 0.10 0.08 -0.06 0.07 -0.03 0.04 -0.03 0.04 26 6 -0.06 -0.04 -0.06 -0.03 0.02 -0.05 0.02 -0.06 -0.00 27 6 -0.02 0.04 0.04 -0.03 0.02 0.04 0.01 -0.01 -0.00 28 1 -0.03 0.08 0.07 -0.07 0.05 0.08 0.06 -0.01 -0.03 29 6 0.01 -0.09 -0.07 0.01 -0.07 -0.01 -0.02 0.05 -0.00 30 1 0.24 -0.19 -0.12 0.11 -0.09 -0.06 -0.05 0.03 0.03 31 1 -0.17 -0.22 -0.21 -0.08 -0.16 -0.04 -0.00 0.10 -0.03 32 6 -0.02 -0.00 0.06 0.03 0.00 -0.01 -0.05 0.00 0.03 33 1 0.05 0.10 0.09 0.10 0.06 -0.01 -0.09 -0.00 0.05 34 1 -0.05 -0.09 0.17 0.03 -0.04 0.04 -0.09 0.01 0.05 35 6 -0.01 0.04 0.03 0.02 -0.03 0.00 -0.04 0.07 0.02 36 1 -0.01 0.07 0.07 0.05 -0.04 0.02 -0.05 0.08 0.02 37 6 -0.02 0.10 -0.01 -0.03 0.04 -0.03 -0.01 0.05 0.03 38 1 -0.01 0.21 -0.15 -0.07 0.10 -0.16 0.01 0.08 0.03 39 1 -0.15 0.13 0.09 -0.13 0.10 0.07 -0.03 0.03 0.03 40 6 0.00 -0.09 -0.08 0.00 -0.04 -0.02 -0.02 -0.02 -0.02 41 1 0.02 -0.12 -0.09 0.04 -0.05 0.02 -0.03 -0.02 -0.04 42 1 0.01 -0.12 -0.10 -0.03 -0.11 -0.04 0.00 0.02 -0.00 43 6 -0.02 0.00 0.08 0.06 0.00 0.01 -0.10 0.00 0.06 44 1 -0.12 0.10 0.07 0.09 -0.07 -0.04 -0.21 0.16 0.12 45 1 -0.03 -0.09 0.20 0.13 0.07 0.03 -0.20 -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 -0.07 -0.03 0.06 -0.05 0.01 0.04 0.00 -0.03 48 6 -0.01 0.00 -0.01 0.01 -0.02 0.02 -0.02 0.03 -0.03 49 1 -0.05 0.01 -0.04 0.02 -0.02 0.03 0.00 0.03 -0.02 50 1 0.02 -0.03 -0.02 0.02 -0.02 0.03 -0.04 0.05 -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 0.04 0.04 -0.04 53 6 -0.00 0.03 0.03 0.02 -0.01 -0.00 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72 1 -0.01 -0.06 0.04 -0.01 0.02 -0.02 0.03 0.02 -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 -0.01 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 -0.00 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 0.01 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 -0.02 -0.02 0.04 -0.02 0.02 -0.02 0.07 0.01 -0.02 86 6 0.01 -0.01 -0.02 -0.05 -0.01 0.06 -0.09 0.02 -0.01 87 6 0.01 -0.00 0.04 -0.08 0.09 -0.06 -0.09 -0.00 0.07 88 1 -0.01 -0.00 0.07 0.08 0.16 -0.14 -0.14 -0.01 0.12 89 1 -0.02 -0.01 0.06 -0.13 0.13 -0.09 -0.14 -0.01 0.10 90 1 0.07 -0.00 0.06 -0.22 0.15 -0.10 0.01 0.00 0.10 91 6 -0.03 0.01 0.06 0.14 0.02 -0.09 0.02 0.07 -0.08 92 1 -0.02 -0.01 0.12 0.11 0.19 -0.27 0.00 0.18 -0.18 93 1 -0.10 0.08 0.05 0.35 -0.10 -0.05 0.13 -0.00 -0.06 94 1 -0.01 -0.02 0.10 0.20 0.03 -0.13 0.07 0.06 -0.10 95 6 0.01 0.08 -0.01 -0.00 -0.10 0.07 0.11 -0.04 0.04 96 1 0.04 0.12 -0.09 -0.02 -0.15 0.15 0.19 -0.05 0.03 97 1 -0.00 0.10 0.06 0.04 -0.13 -0.04 0.27 -0.02 -0.11 98 1 0.01 0.12 0.01 0.01 -0.17 0.09 0.15 -0.11 0.26 46 47 48 A A A Frequencies -- 376.0534 402.4877 408.3713 Red. masses -- 2.7116 4.0126 4.2052 Frc consts -- 0.2259 0.3830 0.4132 IR Inten -- 3.1903 7.8636 2.4808 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.06 -0.02 0.01 0.02 -0.02 -0.06 -0.01 2 1 -0.03 0.10 0.12 0.05 -0.02 -0.01 0.03 -0.10 -0.04 3 8 -0.03 0.01 0.05 0.04 -0.05 0.07 -0.03 -0.02 0.04 4 3 -0.04 0.04 -0.05 0.03 0.16 -0.04 -0.08 0.10 0.04 5 8 0.01 0.02 -0.01 0.12 0.05 0.01 0.02 -0.01 0.02 6 6 -0.02 0.04 -0.01 0.10 0.06 -0.02 0.04 -0.03 0.02 7 8 -0.00 -0.01 0.00 -0.00 -0.04 0.00 0.00 -0.02 -0.00 8 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 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 -0.05 0.01 0.02 -0.02 0.01 0.01 11 1 0.00 0.01 -0.00 0.01 0.03 -0.01 0.01 0.02 -0.00 12 6 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 13 1 0.01 0.00 -0.01 0.02 0.00 -0.04 0.01 -0.00 -0.02 14 1 0.00 0.01 0.00 -0.01 0.03 0.01 -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 0.01 -0.00 -0.00 -0.01 -0.01 0.01 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 -0.01 -0.00 19 1 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 -0.00 -0.01 20 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.02 0.00 21 6 0.04 -0.08 0.16 -0.13 0.09 -0.03 0.01 -0.03 -0.08 22 6 -0.01 0.06 -0.03 0.00 0.02 0.01 -0.01 -0.05 -0.03 23 6 -0.05 0.05 -0.03 -0.03 0.01 0.03 -0.00 0.02 0.07 24 1 -0.07 0.06 -0.03 -0.00 -0.03 0.05 -0.09 0.11 0.03 25 1 -0.07 0.07 -0.04 -0.07 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0.01 0.00 0.04 -0.11 0.03 0.07 -0.06 0.01 0.01 63 1 -0.03 -0.04 0.06 -0.09 0.00 -0.04 -0.05 -0.00 -0.06 64 1 0.07 0.01 0.06 -0.15 0.13 0.12 -0.10 0.07 0.04 65 6 -0.04 -0.01 0.01 -0.10 -0.10 -0.08 -0.02 -0.00 -0.09 66 1 -0.03 -0.04 0.06 -0.14 -0.14 0.16 -0.04 0.02 -0.10 67 1 -0.10 -0.02 -0.02 -0.22 -0.26 -0.21 0.01 -0.02 -0.09 68 6 0.01 -0.01 -0.04 -0.03 -0.01 -0.03 -0.01 0.04 0.01 69 1 0.01 -0.01 -0.05 -0.08 0.03 0.02 -0.01 0.02 0.07 70 1 0.02 -0.02 -0.06 -0.04 -0.04 -0.09 0.02 0.06 -0.03 71 6 -0.00 0.03 -0.02 -0.07 -0.01 -0.03 -0.05 0.01 -0.02 72 1 0.01 0.06 -0.04 0.04 0.02 -0.01 -0.01 -0.02 0.02 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 -0.01 -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 -0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.01 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 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 81 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 82 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -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 -0.09 0.10 -0.06 0.13 0.07 -0.02 0.11 -0.08 0.06 86 6 -0.01 0.07 -0.07 0.04 -0.01 0.02 -0.02 -0.05 -0.01 87 6 0.02 -0.09 0.09 0.04 0.01 -0.03 -0.04 0.04 0.01 88 1 -0.19 -0.17 0.20 0.08 0.02 -0.06 0.03 0.09 0.02 89 1 0.07 -0.14 0.15 0.06 0.02 -0.05 -0.14 0.06 0.03 90 1 0.22 -0.15 0.15 -0.01 0.01 -0.05 -0.03 0.08 0.02 91 6 -0.11 0.04 -0.04 0.00 -0.05 0.01 0.04 0.00 0.03 92 1 -0.10 -0.07 0.03 0.01 -0.10 0.03 0.03 0.09 0.02 93 1 -0.20 0.06 -0.06 -0.03 -0.06 0.01 0.06 0.04 0.04 94 1 -0.18 0.06 -0.06 -0.04 -0.02 -0.01 0.12 -0.05 0.08 95 6 0.08 -0.02 -0.06 -0.04 0.00 0.00 0.01 0.04 0.01 96 1 0.11 -0.05 -0.03 -0.08 0.00 0.02 0.06 0.08 -0.09 97 1 0.17 -0.02 -0.17 -0.10 -0.01 0.05 0.02 0.07 0.07 98 1 0.10 -0.07 0.04 -0.05 0.02 -0.10 0.01 0.08 0.07 49 50 51 A A A Frequencies -- 411.1858 412.7215 416.4083 Red. masses -- 4.6306 4.6936 5.3975 Frc consts -- 0.4613 0.4711 0.5514 IR Inten -- 0.2172 0.6182 91.8584 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.03 0.01 -0.02 -0.01 -0.02 -0.00 2 1 -0.02 0.00 0.01 -0.03 0.03 0.03 0.03 -0.02 0.01 3 8 -0.00 0.00 -0.00 -0.01 -0.01 0.02 0.03 -0.06 0.07 4 3 -0.02 0.02 0.03 0.01 -0.05 -0.01 -0.14 0.56 0.20 5 8 -0.02 -0.01 0.00 0.02 0.00 0.01 0.08 -0.01 0.01 6 6 0.00 -0.02 -0.03 0.00 0.02 0.02 0.03 0.03 -0.04 7 8 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.12 0.00 8 8 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.06 0.01 -0.04 9 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 10 1 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.12 0.04 0.06 11 1 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.04 0.08 -0.03 12 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.03 13 1 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.04 -0.00 -0.12 14 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.05 0.00 15 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.02 -0.00 16 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.03 0.01 17 1 -0.01 -0.00 -0.01 0.00 0.00 0.00 -0.03 -0.04 -0.05 18 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.02 -0.02 19 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.01 -0.03 20 1 0.00 -0.01 0.00 -0.00 0.00 0.00 0.02 -0.07 0.00 21 6 0.02 -0.01 0.00 -0.03 0.01 -0.02 -0.04 0.01 -0.03 22 6 0.00 -0.01 -0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 23 6 0.01 0.00 -0.05 0.05 -0.01 -0.22 0.01 0.01 -0.07 24 1 -0.00 0.01 -0.05 0.03 -0.00 -0.22 0.00 0.02 -0.08 25 1 0.02 -0.01 -0.05 0.08 -0.03 -0.21 0.02 0.01 -0.06 26 6 -0.01 0.01 -0.03 -0.06 0.04 -0.13 -0.02 0.01 -0.05 27 6 0.02 0.00 -0.03 0.11 -0.05 -0.10 0.03 -0.01 -0.02 28 1 -0.00 0.00 -0.01 0.02 -0.01 -0.01 -0.01 0.00 0.01 29 6 0.04 0.01 0.01 0.15 -0.00 0.02 0.05 0.00 0.02 30 1 0.01 0.01 0.03 0.16 -0.11 0.12 0.03 -0.01 0.05 31 1 0.05 0.04 0.01 0.15 0.07 -0.11 0.06 0.02 0.00 32 6 0.01 0.01 0.01 -0.01 0.08 -0.01 0.01 0.02 -0.01 33 1 0.06 0.05 0.01 0.13 0.05 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0.07 52 1 0.01 0.02 -0.01 -0.00 -0.01 0.00 0.03 0.03 -0.03 53 6 0.08 -0.12 -0.06 0.05 0.03 0.04 -0.10 0.01 -0.07 54 6 -0.02 0.00 -0.06 0.05 0.00 0.10 -0.08 -0.01 -0.11 55 1 -0.11 -0.14 0.02 0.05 0.00 0.10 -0.07 0.02 -0.14 56 1 0.10 0.13 -0.15 0.05 -0.00 0.10 -0.13 -0.05 -0.06 57 6 -0.02 0.25 -0.01 0.01 -0.07 -0.01 0.01 0.02 0.04 58 1 0.02 0.26 0.01 0.08 -0.09 0.00 -0.09 0.07 0.05 59 1 -0.07 0.22 -0.01 -0.06 -0.05 -0.05 0.08 -0.03 0.12 60 6 -0.11 0.13 -0.01 0.00 -0.03 0.07 0.04 0.00 -0.06 61 1 -0.02 0.03 -0.02 -0.00 -0.00 0.02 0.02 -0.01 0.02 62 6 -0.16 -0.02 0.09 -0.04 0.01 0.02 0.10 0.00 -0.03 63 1 -0.14 0.08 0.20 -0.06 -0.05 -0.03 0.12 0.05 -0.01 64 1 -0.16 -0.15 0.00 -0.02 0.07 0.07 0.07 -0.03 -0.07 65 6 0.03 0.01 0.06 -0.05 -0.00 -0.10 0.03 -0.04 0.13 66 1 -0.10 0.15 0.09 -0.04 -0.01 -0.11 0.05 -0.11 0.25 67 1 0.18 -0.12 0.02 -0.06 0.01 -0.10 -0.09 -0.09 0.07 68 6 0.02 -0.24 0.03 -0.01 0.06 -0.01 -0.02 -0.02 -0.02 69 1 0.02 -0.26 0.10 -0.03 0.07 0.05 -0.01 0.01 -0.13 70 1 0.06 -0.20 -0.01 0.01 0.05 -0.09 -0.09 -0.04 0.11 71 6 -0.07 -0.14 0.09 -0.05 0.04 -0.05 0.09 -0.01 0.04 72 1 -0.02 -0.03 0.02 -0.00 0.02 -0.01 0.03 0.00 0.00 73 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.03 -0.01 74 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.03 -0.01 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 -0.02 -0.00 -0.01 77 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 -0.01 78 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.03 -0.00 -0.03 79 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.00 -0.01 80 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 -0.00 -0.02 81 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 82 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 83 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.04 -0.00 84 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.02 -0.00 85 1 -0.01 0.04 -0.08 -0.03 0.02 0.02 0.06 0.05 -0.04 86 6 -0.01 -0.00 -0.00 0.01 -0.01 -0.00 0.01 -0.02 -0.00 87 6 -0.01 -0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.00 88 1 -0.01 -0.00 0.01 0.02 0.02 0.00 0.03 0.03 -0.00 89 1 -0.01 -0.00 0.01 -0.02 0.01 0.00 -0.03 0.02 0.00 90 1 0.00 0.00 0.01 0.00 0.02 0.00 -0.00 0.03 0.00 91 6 0.00 0.01 0.00 0.01 -0.01 0.01 0.01 -0.01 0.02 92 1 -0.00 0.02 -0.00 0.01 -0.01 0.02 0.01 -0.01 0.02 93 1 0.01 0.01 0.00 -0.00 -0.00 0.01 0.01 0.00 0.02 94 1 0.01 0.00 0.01 0.01 -0.01 0.02 0.02 -0.02 0.03 95 6 0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.00 96 1 0.01 0.00 -0.01 -0.00 0.02 -0.02 -0.00 0.03 -0.03 97 1 0.01 0.00 -0.00 -0.01 0.01 0.02 -0.02 0.02 0.03 98 1 0.01 0.00 0.01 -0.01 0.02 -0.01 -0.01 0.03 -0.01 52 53 54 A A A Frequencies -- 422.5141 441.6991 446.5099 Red. masses -- 4.1800 2.1019 1.8027 Frc consts -- 0.4397 0.2416 0.2118 IR Inten -- 57.3801 18.3311 0.1999 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 -0.02 -0.03 -0.00 -0.01 -0.00 -0.00 2 1 -0.03 -0.02 0.01 0.03 -0.07 -0.01 -0.02 0.05 0.00 3 8 -0.01 0.03 -0.06 -0.04 0.02 0.05 0.00 -0.01 0.01 4 3 -0.17 0.28 0.29 -0.05 -0.05 -0.11 0.02 -0.00 0.03 5 8 -0.10 -0.06 -0.01 0.01 0.01 0.02 0.03 -0.00 0.01 6 6 -0.06 -0.08 0.04 0.03 -0.02 0.01 -0.01 0.04 -0.02 7 8 0.00 -0.05 -0.00 0.00 0.02 -0.00 -0.00 -0.00 0.00 8 8 0.06 0.01 -0.04 -0.00 -0.00 0.01 -0.00 0.00 -0.00 9 6 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 10 1 -0.05 0.02 0.03 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 11 1 0.02 0.04 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 12 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 13 1 -0.00 -0.01 -0.05 0.00 0.00 0.02 -0.00 -0.00 -0.00 14 1 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 15 6 0.01 -0.02 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 16 1 -0.01 -0.02 0.01 -0.00 0.01 0.01 0.00 -0.00 -0.00 17 1 -0.03 -0.03 -0.05 -0.00 0.01 0.00 0.00 -0.00 -0.00 18 6 0.00 -0.01 -0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 19 1 -0.03 -0.01 -0.02 0.01 0.00 0.00 -0.00 0.00 0.00 20 1 0.02 -0.06 0.02 -0.00 0.00 -0.00 -0.00 0.00 0.00 21 6 0.09 -0.04 0.03 0.03 -0.05 -0.03 -0.01 -0.00 -0.01 22 6 0.02 -0.00 0.01 -0.00 -0.04 -0.03 -0.00 -0.01 -0.01 23 6 0.02 0.01 0.02 0.08 0.09 -0.00 0.03 0.06 -0.00 24 1 0.09 -0.02 0.01 0.26 0.17 -0.19 0.14 0.13 -0.13 25 1 -0.03 0.07 0.04 0.10 0.25 0.22 0.07 0.15 0.15 26 6 0.05 0.03 0.01 0.02 0.02 -0.01 -0.01 -0.00 -0.01 27 6 -0.04 -0.05 0.00 -0.03 -0.04 -0.00 -0.03 0.00 -0.02 28 1 -0.00 -0.02 -0.01 -0.04 -0.04 0.00 -0.03 -0.00 -0.02 29 6 -0.09 0.01 0.00 -0.05 0.03 0.06 -0.03 0.03 0.02 30 1 -0.15 0.02 0.04 -0.22 0.09 0.10 -0.12 0.07 0.04 31 1 -0.04 0.07 0.03 0.07 0.13 0.15 0.03 0.08 0.07 32 6 0.01 0.07 -0.01 0.03 0.05 0.04 0.02 0.00 0.07 33 1 -0.03 0.07 0.02 0.07 0.15 0.09 0.07 0.15 0.15 34 1 0.05 0.07 -0.03 0.11 -0.05 0.09 0.09 -0.13 0.16 35 6 -0.04 0.03 -0.02 -0.04 -0.03 0.01 -0.03 -0.01 -0.00 36 1 0.00 -0.01 -0.01 -0.01 -0.07 -0.01 -0.04 -0.01 -0.01 37 6 -0.02 0.01 -0.01 -0.05 -0.03 -0.00 0.01 -0.04 -0.00 38 1 0.01 0.06 -0.04 -0.04 0.01 -0.04 0.05 -0.05 0.07 39 1 -0.08 -0.02 0.00 -0.08 -0.01 0.03 0.06 -0.07 -0.06 40 6 0.08 0.02 0.02 0.04 0.05 -0.05 -0.00 -0.03 -0.01 41 1 0.05 0.06 0.02 -0.09 0.14 -0.12 0.01 -0.03 0.00 42 1 0.10 0.02 0.00 0.18 0.11 -0.11 -0.02 -0.03 -0.01 43 6 -0.00 -0.07 0.00 0.04 -0.05 -0.05 0.00 -0.02 -0.04 44 1 -0.03 -0.07 -0.03 0.12 -0.17 -0.09 0.04 -0.06 -0.05 45 1 0.02 -0.06 0.03 0.12 0.08 -0.09 0.04 0.03 -0.04 46 6 0.04 -0.03 0.01 -0.02 -0.05 -0.01 -0.01 -0.03 -0.03 47 1 -0.01 -0.00 0.00 -0.05 -0.04 0.00 -0.02 -0.03 -0.03 48 6 0.10 -0.00 0.03 0.00 -0.00 0.02 -0.02 0.07 -0.01 49 1 0.14 0.08 -0.02 0.02 0.01 0.01 0.08 0.11 -0.00 50 1 0.08 -0.01 0.13 -0.02 0.02 0.02 -0.07 0.10 0.08 51 6 0.00 -0.04 -0.04 0.04 -0.01 0.01 -0.06 0.03 -0.04 52 1 -0.04 -0.06 0.04 0.04 -0.02 -0.01 -0.05 0.03 -0.05 53 6 0.06 -0.01 0.09 -0.01 -0.02 0.00 -0.02 0.03 -0.03 54 6 0.06 0.01 0.09 -0.05 0.03 0.00 0.04 -0.05 -0.02 55 1 0.07 0.03 0.08 -0.15 0.08 -0.07 0.17 -0.11 0.08 56 1 0.10 0.06 0.06 -0.06 0.10 0.13 0.04 -0.15 -0.17 57 6 -0.02 -0.03 -0.06 0.02 0.01 0.02 -0.05 -0.01 0.02 58 1 0.04 -0.10 -0.09 0.01 0.03 0.03 -0.04 0.07 0.08 59 1 -0.05 0.04 -0.13 0.01 -0.02 0.03 -0.06 -0.08 0.08 60 6 -0.03 -0.02 0.02 0.01 -0.00 -0.00 -0.03 -0.02 -0.01 61 1 -0.03 0.00 -0.05 0.02 -0.02 0.01 -0.05 0.00 -0.02 62 6 -0.07 0.00 -0.03 -0.01 0.03 -0.04 0.03 -0.08 0.07 63 1 -0.05 0.00 -0.09 0.06 0.10 -0.14 -0.11 -0.19 0.26 64 1 -0.11 0.05 -0.01 -0.14 0.08 -0.05 0.27 -0.16 0.10 65 6 0.03 0.08 -0.13 0.03 -0.02 0.01 -0.03 0.02 -0.02 66 1 0.02 0.18 -0.37 0.02 -0.02 0.02 -0.02 0.00 -0.02 67 1 0.22 0.21 0.01 0.02 -0.03 0.00 -0.03 0.01 -0.02 68 6 0.03 0.04 0.04 -0.05 -0.02 -0.02 0.10 0.02 0.01 69 1 0.04 -0.01 0.14 -0.12 0.07 -0.06 0.26 -0.18 0.09 70 1 0.09 0.09 -0.05 -0.12 -0.12 -0.02 0.24 0.25 0.06 71 6 -0.06 0.01 -0.03 0.02 -0.02 -0.00 -0.02 0.01 -0.02 72 1 -0.04 -0.03 0.01 0.03 -0.02 0.01 -0.03 0.02 -0.04 73 6 0.00 -0.02 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 74 6 -0.00 -0.02 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 75 6 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 76 6 -0.01 -0.00 -0.01 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 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 79 1 -0.02 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 80 1 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 81 1 0.01 -0.02 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.00 82 1 0.00 -0.03 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 83 1 -0.01 -0.03 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 84 1 -0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 85 1 -0.09 -0.12 0.07 0.09 -0.05 0.03 -0.04 0.07 -0.05 86 6 -0.02 0.02 -0.01 -0.02 -0.04 -0.02 -0.00 -0.01 -0.00 87 6 -0.02 -0.02 0.01 -0.04 0.01 0.01 -0.00 0.00 0.00 88 1 -0.06 -0.04 0.01 -0.00 0.04 0.03 0.01 0.01 0.00 89 1 0.01 -0.03 0.01 -0.11 0.02 0.03 -0.02 0.01 0.01 90 1 -0.00 -0.03 0.01 -0.00 0.04 0.03 0.00 0.01 0.00 91 6 -0.01 0.03 -0.02 0.02 0.00 0.02 0.01 -0.00 0.01 92 1 -0.01 0.04 -0.02 0.01 0.07 0.02 0.00 0.01 0.01 93 1 -0.00 0.02 -0.01 0.03 0.05 0.03 0.00 0.00 0.01 94 1 0.00 0.03 -0.02 0.08 -0.04 0.07 0.01 -0.01 0.01 95 6 0.01 -0.01 0.00 0.02 0.02 -0.01 0.00 0.01 -0.00 96 1 0.03 -0.02 0.02 0.05 0.06 -0.08 0.01 0.01 -0.02 97 1 0.04 -0.02 -0.04 0.03 0.05 0.02 0.00 0.01 0.01 98 1 0.02 -0.03 0.04 0.02 0.05 0.05 0.00 0.01 0.00 55 56 57 A A A Frequencies -- 449.6918 451.7860 463.6124 Red. masses -- 1.7738 1.7788 2.4370 Frc consts -- 0.2113 0.2139 0.3086 IR Inten -- 1.4741 1.1031 64.6326 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 0.00 0.00 -0.00 2 1 0.00 -0.01 0.00 -0.02 0.02 0.03 -0.05 0.05 -0.03 3 8 -0.01 0.00 0.01 0.01 -0.01 0.01 -0.02 0.03 -0.05 4 3 -0.02 0.00 -0.03 -0.00 0.03 -0.04 0.04 -0.09 0.30 5 8 0.01 -0.01 0.00 0.01 -0.00 -0.01 -0.05 -0.01 -0.05 6 6 -0.01 0.01 0.02 -0.01 0.01 0.03 -0.03 -0.01 -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 0.01 0.01 -0.02 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 0.01 -0.00 -0.01 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 -0.01 -0.01 -0.00 13 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.01 14 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 15 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 16 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 17 1 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 -0.02 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 -0.02 0.00 -0.00 20 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.03 21 6 -0.00 0.01 -0.03 0.01 0.00 -0.00 0.01 -0.02 0.02 22 6 -0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 23 6 0.04 -0.01 0.02 -0.02 0.04 -0.02 0.02 0.02 0.02 24 1 0.06 0.00 -0.00 0.01 0.04 -0.05 0.06 0.05 -0.04 25 1 0.04 0.02 0.06 -0.01 0.05 0.00 0.04 0.05 0.09 26 6 0.02 -0.01 0.02 -0.01 0.01 -0.02 -0.01 -0.01 0.01 27 6 0.02 -0.04 0.03 -0.04 0.03 -0.05 -0.00 0.00 0.01 28 1 0.03 -0.04 0.03 -0.04 0.03 -0.04 -0.00 -0.01 0.00 29 6 -0.01 -0.02 0.02 -0.02 0.04 -0.02 -0.00 -0.01 0.00 30 1 -0.02 -0.01 0.02 -0.07 0.05 0.01 0.01 -0.01 -0.01 31 1 0.01 0.01 0.01 0.02 0.06 0.03 -0.02 -0.01 -0.01 32 6 -0.04 -0.01 -0.04 0.06 0.02 0.08 -0.01 -0.01 0.03 33 1 -0.09 -0.16 -0.12 0.13 0.24 0.19 -0.01 0.01 0.04 34 1 -0.09 0.12 -0.15 0.15 -0.17 0.23 0.00 -0.04 0.04 35 6 -0.02 -0.01 0.02 0.00 0.02 -0.02 -0.02 -0.01 0.01 36 1 -0.00 -0.02 0.03 -0.01 0.02 -0.04 -0.03 0.00 0.01 37 6 -0.05 0.03 -0.00 0.05 -0.05 0.00 0.00 -0.02 0.00 38 1 -0.08 0.10 -0.14 0.10 -0.10 0.15 0.02 -0.03 0.04 39 1 -0.15 0.10 0.10 0.15 -0.13 -0.11 0.03 -0.03 -0.03 40 6 0.03 0.06 -0.05 -0.01 -0.07 0.05 -0.01 0.01 -0.02 41 1 -0.13 0.14 -0.18 0.14 -0.14 0.19 -0.05 0.03 -0.07 42 1 0.21 0.16 -0.11 -0.21 -0.18 0.11 0.04 0.05 -0.03 43 6 0.03 -0.02 0.01 -0.03 -0.00 -0.03 0.02 0.01 -0.02 44 1 0.04 -0.05 -0.01 -0.04 0.03 -0.01 0.06 -0.05 -0.04 45 1 0.03 0.01 -0.01 -0.03 -0.02 0.01 0.06 0.07 -0.05 46 6 0.01 -0.01 0.02 -0.01 -0.02 -0.03 -0.01 -0.00 -0.01 47 1 -0.00 -0.01 0.03 -0.01 0.00 -0.05 -0.01 -0.01 0.00 48 6 -0.04 -0.06 -0.06 -0.02 -0.08 -0.04 0.02 -0.05 -0.06 49 1 -0.25 -0.17 -0.06 -0.21 -0.17 -0.04 -0.15 -0.13 -0.07 50 1 0.09 -0.16 -0.22 0.10 -0.17 -0.18 0.14 -0.15 -0.16 51 6 -0.02 0.04 0.00 0.00 0.00 0.02 0.02 0.00 -0.01 52 1 -0.02 0.05 0.02 0.00 0.02 0.04 0.02 0.01 0.01 53 6 -0.02 0.01 0.02 0.00 -0.00 0.03 0.05 0.04 -0.00 54 6 0.07 -0.07 -0.03 0.04 -0.03 -0.00 0.07 0.08 0.00 55 1 0.28 -0.17 0.13 0.14 -0.08 0.07 0.05 0.09 -0.02 56 1 0.10 -0.20 -0.28 0.05 -0.09 -0.11 0.07 0.10 0.02 57 6 0.02 0.02 -0.08 0.04 -0.01 -0.07 -0.00 0.02 0.06 58 1 0.07 -0.14 -0.17 0.08 -0.17 -0.17 -0.07 0.17 0.14 59 1 0.06 0.17 -0.19 0.07 0.15 -0.20 -0.04 -0.12 0.17 60 6 0.00 0.03 0.01 0.02 0.02 0.02 0.06 0.06 -0.02 61 1 -0.01 0.04 0.03 0.01 0.03 0.04 0.06 0.08 -0.07 62 6 0.01 0.01 0.04 -0.00 0.05 0.00 0.04 -0.02 0.03 63 1 -0.03 -0.02 0.09 0.04 0.07 -0.07 -0.05 -0.09 0.15 64 1 0.05 -0.03 0.03 -0.08 0.08 -0.01 0.18 -0.10 0.03 65 6 -0.03 0.02 0.03 -0.02 0.01 0.01 -0.07 -0.08 0.02 66 1 -0.02 0.01 0.05 -0.01 -0.00 0.03 -0.07 -0.18 0.29 67 1 -0.03 -0.01 0.01 -0.02 0.01 0.01 -0.27 -0.21 -0.12 68 6 0.00 0.01 0.05 -0.06 0.00 0.02 -0.07 0.03 -0.04 69 1 0.04 -0.03 0.05 -0.13 0.10 -0.03 -0.21 0.20 -0.05 70 1 0.03 0.06 0.04 -0.12 -0.10 -0.01 -0.18 -0.16 -0.08 71 6 -0.02 0.04 0.06 -0.01 0.03 0.04 0.00 0.02 -0.01 72 1 -0.03 0.04 0.05 0.00 0.03 0.04 0.02 0.02 -0.00 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 0.00 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 -0.00 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 -0.01 -0.01 0.04 -0.04 0.01 0.03 -0.10 0.01 -0.04 86 6 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 87 6 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 88 1 0.01 0.02 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 89 1 -0.03 0.01 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.01 90 1 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.01 91 6 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 92 1 0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.02 0.00 93 1 0.01 -0.01 0.01 0.00 -0.00 -0.00 -0.01 0.02 0.00 94 1 0.02 -0.01 0.01 -0.00 0.00 -0.01 0.01 0.00 0.01 95 6 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 96 1 0.01 0.02 -0.02 0.00 -0.00 0.00 0.01 -0.00 -0.01 97 1 0.00 0.01 0.02 0.00 -0.00 -0.00 0.01 -0.00 -0.01 98 1 0.00 0.02 0.02 0.00 -0.00 0.00 0.01 -0.00 0.00 58 59 60 A A A Frequencies -- 474.3149 474.6516 500.7870 Red. masses -- 2.6541 1.7877 4.2532 Frc consts -- 0.3518 0.2373 0.6284 IR Inten -- 9.9337 3.8612 127.6763 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.00 0.01 -0.00 -0.01 0.02 0.02 -0.01 2 1 -0.01 -0.04 -0.01 0.00 0.00 -0.01 0.05 0.02 -0.13 3 8 -0.05 0.05 0.08 0.02 -0.03 -0.03 -0.03 0.13 -0.01 4 3 -0.10 -0.05 -0.02 0.04 0.03 -0.01 0.42 0.01 0.24 5 8 0.01 -0.01 0.02 0.00 0.01 -0.00 0.01 0.08 -0.09 6 6 0.01 -0.01 0.00 0.01 0.00 0.00 0.09 0.01 -0.05 7 8 0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.03 0.01 8 8 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.00 0.00 9 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 10 1 0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.02 -0.01 -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 -0.01 -0.00 0.00 13 1 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.01 -0.00 -0.02 14 1 0.00 -0.01 -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 -0.01 16 1 -0.00 0.00 0.01 0.00 0.00 -0.00 0.01 0.00 -0.02 17 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.03 -0.01 0.01 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 19 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.01 20 1 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.01 0.02 0.01 21 6 0.01 -0.09 -0.04 0.07 -0.02 -0.04 -0.14 -0.08 0.09 22 6 -0.01 -0.10 -0.05 0.02 -0.02 -0.02 -0.11 -0.08 0.05 23 6 -0.06 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0.05 0.12 -0.15 60 6 0.01 0.01 -0.01 -0.01 -0.01 0.01 -0.02 -0.03 0.04 61 1 0.00 0.02 -0.02 -0.01 -0.01 0.01 -0.02 -0.04 0.06 62 6 0.02 -0.02 0.02 -0.01 0.01 -0.01 -0.04 0.02 -0.01 63 1 -0.04 -0.07 0.11 0.01 0.02 -0.03 0.06 0.10 -0.14 64 1 0.13 -0.07 0.03 -0.05 0.02 -0.01 -0.22 0.10 -0.01 65 6 -0.03 -0.02 -0.00 0.01 0.01 0.00 0.04 0.03 0.02 66 1 -0.03 -0.05 0.09 0.01 0.03 -0.05 0.04 0.10 -0.16 67 1 -0.09 -0.07 -0.05 0.05 0.03 0.03 0.18 0.11 0.11 68 6 0.01 0.02 -0.00 0.01 -0.01 0.01 0.00 -0.02 0.03 69 1 0.03 0.00 0.01 0.02 -0.03 0.01 0.04 -0.07 0.05 70 1 0.02 0.04 0.00 0.02 0.01 0.01 0.03 0.04 0.07 71 6 -0.00 0.01 -0.01 -0.00 -0.00 0.01 -0.01 -0.03 0.04 72 1 -0.00 0.01 -0.01 -0.00 -0.00 0.01 -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 0.01 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 -0.01 -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 0.00 -0.01 0.01 82 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 83 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.02 0.00 84 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 85 1 0.03 -0.02 0.01 0.01 -0.00 0.00 0.14 -0.02 -0.01 86 6 -0.04 -0.10 -0.07 -0.02 -0.02 -0.00 0.02 -0.07 -0.09 87 6 -0.08 0.02 0.03 -0.04 -0.00 0.00 0.01 0.03 0.03 88 1 -0.01 0.08 0.07 -0.02 0.00 0.00 0.06 0.09 0.09 89 1 -0.25 0.04 0.08 -0.06 0.00 0.00 -0.19 0.05 0.11 90 1 0.01 0.09 0.06 -0.04 0.00 0.00 0.15 0.12 0.08 91 6 0.04 -0.01 0.05 0.01 0.00 0.00 0.02 -0.02 0.04 92 1 0.03 0.13 0.06 0.01 0.06 -0.01 0.02 0.00 0.11 93 1 0.04 0.11 0.06 0.03 0.01 0.01 -0.05 0.13 0.05 94 1 0.18 -0.12 0.17 0.05 -0.02 0.02 0.07 -0.11 0.16 95 6 0.04 0.04 -0.05 0.01 0.01 0.01 0.02 0.01 -0.12 96 1 0.12 0.12 -0.21 0.04 0.03 -0.04 0.03 0.05 -0.18 97 1 0.06 0.10 0.03 0.02 0.03 0.02 0.01 0.04 -0.06 98 1 0.04 0.10 0.07 0.01 0.02 0.06 0.02 0.04 -0.12 61 62 63 A A A Frequencies -- 539.6543 542.8411 562.7318 Red. masses -- 2.9388 3.6745 5.0168 Frc consts -- 0.5042 0.6380 0.9360 IR Inten -- 48.3697 89.6467 25.8194 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.01 -0.04 -0.01 0.06 -0.08 0.01 0.01 2 1 0.19 -0.30 -0.15 -0.11 0.23 0.09 0.01 -0.12 -0.07 3 8 -0.01 -0.02 0.01 -0.03 -0.05 0.01 -0.07 -0.01 -0.00 4 3 -0.22 -0.17 0.14 -0.12 -0.17 0.24 0.25 0.09 -0.02 5 8 -0.01 0.09 -0.08 0.11 0.08 -0.10 -0.03 -0.01 0.02 6 6 0.20 -0.13 -0.03 -0.02 0.18 -0.06 0.05 -0.07 0.01 7 8 0.00 0.02 -0.01 0.00 0.02 -0.01 0.00 -0.02 0.01 8 8 0.02 0.01 -0.01 0.01 0.01 -0.01 -0.02 -0.01 0.00 9 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.01 10 1 0.02 0.00 0.01 0.02 0.00 0.01 -0.01 -0.00 -0.02 11 1 0.00 0.00 0.01 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 -0.01 0.00 0.00 13 1 -0.01 -0.00 0.02 -0.01 -0.01 0.02 -0.00 0.00 -0.02 14 1 0.01 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.00 0.00 15 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 16 1 -0.00 -0.00 0.01 0.00 -0.01 -0.00 -0.01 -0.00 -0.00 17 1 -0.01 -0.01 -0.01 -0.01 -0.02 -0.01 0.01 0.02 0.00 18 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 19 1 -0.01 0.01 -0.00 -0.02 -0.00 -0.00 0.00 0.00 0.00 20 1 0.00 -0.02 0.01 0.00 -0.01 0.02 -0.01 0.01 -0.01 21 6 0.03 0.00 0.03 0.01 0.01 -0.04 -0.13 0.05 0.00 22 6 0.01 0.01 0.05 0.12 0.06 -0.17 0.43 -0.14 0.03 23 6 -0.02 0.02 -0.04 0.01 -0.01 -0.00 -0.00 0.01 -0.02 24 1 -0.04 0.02 -0.03 0.01 -0.03 0.01 0.00 -0.01 -0.01 25 1 -0.04 0.03 -0.05 0.01 -0.02 -0.01 0.01 -0.01 -0.03 26 6 0.01 0.00 -0.02 -0.01 0.02 0.01 -0.02 0.02 0.01 27 6 -0.03 0.02 -0.00 0.01 -0.01 -0.01 0.01 -0.00 -0.02 28 1 -0.04 0.03 0.01 0.01 -0.01 0.00 -0.01 0.01 -0.00 29 6 -0.01 -0.01 -0.00 0.01 0.00 0.01 0.02 0.00 0.01 30 1 0.04 -0.03 -0.01 -0.05 0.03 0.02 -0.03 0.02 0.02 31 1 -0.05 -0.04 -0.02 0.05 0.03 0.04 0.06 0.03 0.04 32 6 0.01 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-0.00 0.02 0.01 69 1 0.05 -0.04 0.05 0.00 -0.05 0.01 0.01 0.01 0.01 70 1 0.03 0.11 0.09 0.00 -0.05 0.02 0.01 0.04 0.01 71 6 -0.00 -0.02 0.03 0.00 -0.03 0.02 -0.00 0.00 0.00 72 1 0.00 -0.03 0.04 0.00 0.02 -0.03 0.00 -0.01 0.02 73 6 -0.00 -0.01 -0.00 -0.00 -0.01 0.00 0.01 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 0.01 -0.00 0.01 0.00 -0.00 0.00 -0.01 0.00 -0.01 76 6 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 77 1 0.00 0.00 0.01 0.00 0.00 0.01 -0.00 -0.01 -0.01 78 1 0.01 0.00 0.01 0.01 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 0.01 0.00 0.01 0.01 -0.00 0.01 -0.01 -0.00 -0.01 81 1 0.01 -0.00 -0.00 -0.00 -0.01 0.00 -0.02 -0.00 0.01 82 1 -0.01 -0.02 -0.01 -0.00 -0.01 -0.00 0.01 0.03 0.02 83 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 84 1 0.00 -0.01 0.00 0.00 -0.01 -0.00 -0.01 0.01 0.00 85 1 0.53 -0.32 0.15 -0.24 0.33 -0.18 0.14 -0.12 0.05 86 6 0.02 0.07 0.03 -0.04 -0.03 0.04 -0.10 0.06 0.01 87 6 0.05 -0.00 -0.01 -0.08 -0.02 -0.01 -0.15 -0.07 -0.02 88 1 -0.01 -0.05 -0.02 -0.04 -0.02 -0.05 -0.31 -0.20 -0.06 89 1 0.14 -0.02 -0.02 -0.02 -0.01 -0.07 0.11 -0.13 -0.05 90 1 0.02 -0.04 -0.02 -0.17 -0.05 -0.05 -0.20 -0.19 -0.04 91 6 -0.03 0.04 -0.02 0.03 -0.03 0.00 -0.05 0.15 -0.04 92 1 -0.02 -0.01 -0.03 0.01 0.03 -0.05 -0.07 0.33 -0.08 93 1 -0.03 0.00 -0.03 0.09 -0.11 0.01 0.03 0.16 -0.02 94 1 -0.08 0.08 -0.07 0.06 -0.01 -0.04 0.10 0.08 0.00 95 6 -0.01 -0.02 0.02 -0.01 0.02 0.09 0.01 -0.00 0.06 96 1 -0.05 -0.07 0.12 0.06 0.07 -0.02 0.10 -0.04 0.07 97 1 -0.01 -0.05 -0.04 0.01 0.06 0.15 0.10 -0.02 -0.08 98 1 -0.01 -0.06 -0.03 -0.01 0.07 0.19 0.02 -0.02 0.22 64 65 66 A A A Frequencies -- 564.9587 615.1296 637.5283 Red. masses -- 4.8484 1.9953 5.5273 Frc consts -- 0.9118 0.4448 1.3236 IR Inten -- 48.9590 4.7892 29.9951 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.04 -0.00 -0.00 0.00 0.15 0.13 -0.07 2 1 -0.09 0.15 0.00 -0.00 0.00 0.00 0.13 0.02 -0.07 3 8 0.10 -0.03 0.03 -0.00 -0.00 0.00 0.23 0.12 0.01 4 3 -0.25 -0.09 0.03 -0.01 0.00 0.02 -0.24 -0.02 -0.06 5 8 0.06 0.01 -0.02 0.00 0.00 -0.00 -0.03 -0.01 0.01 6 6 -0.06 0.12 -0.04 0.00 0.00 0.00 -0.01 -0.03 -0.03 7 8 -0.00 0.02 -0.01 0.00 -0.00 0.00 -0.08 0.05 -0.07 8 8 0.01 0.01 -0.00 -0.07 -0.08 -0.04 0.00 0.00 -0.00 9 6 0.00 0.00 0.01 0.00 0.00 -0.00 -0.05 -0.03 0.08 10 1 0.01 0.00 0.02 0.00 0.00 -0.01 -0.05 -0.01 0.29 11 1 0.00 0.01 0.01 0.00 -0.00 0.00 0.02 0.14 0.00 12 6 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.01 -0.05 13 1 0.00 -0.00 0.02 -0.00 -0.00 0.00 0.08 -0.01 -0.03 14 1 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.05 0.03 15 6 0.00 -0.00 0.00 -0.01 0.10 -0.11 0.00 0.01 -0.00 16 1 0.00 -0.00 0.01 -0.21 -0.05 0.12 -0.02 -0.01 0.01 17 1 -0.01 -0.01 -0.01 -0.14 0.40 -0.22 -0.02 0.03 -0.02 18 6 -0.00 -0.00 -0.00 -0.02 -0.07 -0.01 -0.00 -0.01 -0.01 19 1 -0.01 -0.00 -0.00 -0.08 -0.00 -0.02 -0.01 0.00 -0.01 20 1 0.00 -0.01 0.01 -0.02 -0.01 0.03 -0.00 -0.01 -0.01 21 6 -0.03 0.10 -0.14 0.01 0.00 -0.01 -0.23 -0.02 0.23 22 6 0.03 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0.00 0.00 -0.07 -0.05 -0.06 41 1 -0.02 0.00 -0.03 0.00 0.00 0.00 -0.09 -0.03 -0.07 42 1 0.02 0.03 -0.00 -0.00 0.00 0.00 -0.03 -0.01 -0.06 43 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 44 1 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.03 -0.03 -0.01 45 1 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.03 0.05 0.00 46 6 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.02 -0.03 -0.03 47 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.08 -0.06 -0.06 48 6 0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 49 1 0.05 -0.02 0.03 0.00 0.00 0.00 -0.02 -0.01 0.00 50 1 0.01 -0.02 0.05 -0.00 0.00 0.00 0.02 -0.02 -0.01 51 6 -0.02 -0.02 0.03 -0.00 0.00 -0.00 0.01 -0.00 0.01 52 1 -0.01 -0.01 0.03 0.00 0.00 -0.00 0.00 -0.02 0.00 53 6 0.02 0.01 -0.04 -0.00 -0.00 -0.00 0.00 0.01 0.00 54 6 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.01 0.01 0.02 55 1 -0.04 0.00 -0.00 -0.00 -0.00 -0.00 0.03 0.01 0.02 56 1 -0.01 0.01 0.05 -0.00 -0.00 -0.00 0.02 0.00 -0.00 57 6 -0.00 -0.03 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 58 1 0.01 -0.10 -0.04 0.00 -0.00 0.00 -0.01 -0.00 -0.01 59 1 0.01 0.03 -0.05 0.00 0.00 -0.00 -0.00 0.02 -0.01 60 6 0.01 -0.01 0.02 -0.00 -0.00 0.00 -0.00 0.01 -0.00 61 1 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.02 62 6 -0.01 0.01 0.01 -0.00 0.00 0.00 -0.01 -0.01 -0.00 63 1 0.03 0.03 -0.06 0.00 0.00 -0.00 -0.01 -0.00 0.00 64 1 -0.09 0.04 0.01 -0.00 0.00 0.00 -0.01 -0.01 -0.00 65 6 0.01 0.01 0.02 -0.00 0.00 0.00 0.01 -0.00 0.00 66 1 0.01 0.04 -0.06 0.00 0.00 -0.00 0.00 0.00 0.00 67 1 0.05 0.06 0.07 -0.00 0.00 0.00 0.01 0.00 0.01 68 6 0.00 -0.03 -0.01 0.00 -0.00 -0.00 -0.00 0.01 -0.00 69 1 -0.02 -0.01 0.00 0.00 -0.00 -0.00 -0.01 0.02 0.01 70 1 -0.01 -0.05 -0.01 0.00 -0.00 -0.00 -0.01 0.01 0.00 71 6 -0.00 -0.01 0.01 0.00 -0.00 -0.00 0.00 -0.01 -0.01 72 1 0.00 0.02 -0.02 0.00 0.00 -0.00 -0.00 -0.01 -0.00 73 6 -0.00 -0.01 -0.00 0.13 0.10 0.05 0.01 0.00 0.01 74 6 -0.00 -0.00 -0.00 0.05 -0.08 0.06 0.00 -0.02 0.00 75 6 0.01 -0.00 0.01 -0.00 0.00 -0.00 0.06 -0.05 0.05 76 6 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.05 -0.01 -0.02 77 1 0.00 0.01 0.01 0.00 -0.01 0.00 -0.03 0.18 -0.02 78 1 0.01 0.00 0.01 -0.01 0.00 -0.01 0.27 -0.02 0.13 79 1 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.04 0.09 -0.09 80 1 0.01 0.00 0.01 -0.00 -0.00 -0.00 0.05 0.04 0.10 81 1 0.01 0.00 -0.01 -0.32 -0.06 0.19 -0.03 0.00 0.01 82 1 -0.01 -0.02 -0.01 0.26 0.41 0.34 0.02 0.02 0.03 83 1 -0.00 -0.00 -0.01 0.04 -0.22 0.20 0.00 -0.03 0.01 84 1 0.00 -0.01 -0.00 -0.16 0.05 0.05 -0.01 -0.01 0.00 85 1 -0.22 0.23 -0.13 -0.00 0.00 0.00 0.07 -0.08 0.02 86 6 -0.01 0.04 -0.10 0.00 0.00 -0.00 -0.04 -0.07 -0.03 87 6 -0.00 -0.01 0.02 0.01 0.00 0.00 -0.12 -0.03 0.00 88 1 -0.11 -0.05 0.07 0.01 0.00 0.00 -0.09 -0.00 0.01 89 1 -0.03 -0.05 0.11 0.01 0.00 0.00 -0.18 -0.01 0.00 90 1 0.16 0.02 0.07 0.01 0.00 0.00 -0.12 -0.01 0.00 91 6 -0.05 0.12 -0.01 -0.00 -0.00 -0.00 0.04 -0.07 0.03 92 1 -0.05 0.17 0.06 -0.00 -0.00 -0.00 0.03 0.01 0.03 93 1 -0.11 0.30 -0.00 -0.00 0.00 -0.00 0.06 -0.04 0.04 94 1 0.04 0.00 0.14 -0.01 0.00 -0.00 0.13 -0.13 0.09 95 6 0.03 -0.03 -0.16 -0.00 -0.00 -0.00 0.02 0.01 -0.05 96 1 0.01 -0.11 -0.01 -0.01 -0.00 0.00 0.09 0.08 -0.20 97 1 0.05 -0.09 -0.31 -0.00 -0.00 -0.00 0.04 0.07 0.03 98 1 0.04 -0.10 -0.19 -0.00 -0.00 -0.01 0.02 0.07 0.05 67 68 69 A A A Frequencies -- 642.2281 657.3329 657.7399 Red. masses -- 2.5803 3.7937 2.8003 Frc consts -- 0.6270 0.9658 0.7138 IR Inten -- 34.7659 4.0347 7.8098 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 -0.02 -0.02 -0.00 -0.00 -0.00 -0.01 0.00 2 1 0.04 0.00 -0.02 -0.02 0.01 -0.03 -0.00 -0.01 0.00 3 8 0.06 0.03 0.00 -0.01 -0.01 0.01 -0.01 -0.00 -0.00 4 3 -0.09 -0.03 -0.02 0.01 0.01 -0.02 0.02 0.02 0.01 5 8 -0.01 0.00 0.00 -0.02 -0.03 0.04 0.00 0.00 -0.00 6 6 -0.00 -0.01 -0.01 -0.02 -0.00 -0.09 0.00 -0.00 0.01 7 8 0.14 -0.06 0.10 -0.01 0.01 -0.03 -0.03 0.03 -0.15 8 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 9 6 0.07 0.06 -0.14 -0.01 0.01 -0.02 -0.06 0.04 -0.07 10 1 0.10 0.02 -0.52 -0.01 0.01 -0.04 -0.06 0.03 -0.16 11 1 -0.03 -0.26 0.02 0.02 -0.02 0.01 0.10 -0.07 0.04 12 6 0.00 -0.00 0.07 0.03 -0.02 -0.00 0.16 -0.11 -0.02 13 1 -0.08 -0.00 0.07 0.12 -0.02 -0.00 0.56 -0.11 -0.02 14 1 -0.01 -0.06 -0.06 0.00 0.06 -0.01 0.01 0.26 -0.05 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 -0.06 -0.00 0.06 0.02 -0.01 -0.00 0.00 -0.00 -0.01 22 6 0.03 0.01 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 0.00 23 6 0.00 -0.00 0.01 -0.03 0.02 0.03 -0.00 0.00 0.00 24 1 0.00 0.01 -0.00 -0.01 0.01 0.03 -0.01 -0.01 0.02 25 1 0.00 0.01 0.02 -0.01 0.01 0.04 -0.00 -0.01 -0.01 26 6 0.01 -0.01 -0.01 0.00 -0.01 0.03 0.00 0.00 0.00 27 6 -0.00 0.00 0.01 -0.05 0.05 -0.06 0.00 0.01 -0.00 28 1 0.01 -0.00 -0.01 -0.04 0.05 -0.07 -0.01 -0.00 -0.00 29 6 -0.01 0.00 -0.00 0.03 0.03 -0.02 0.01 0.00 0.00 30 1 0.01 -0.01 -0.01 0.04 -0.01 0.01 0.02 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-0.02 49 1 -0.01 -0.00 0.00 -0.10 -0.00 0.07 0.01 -0.00 -0.01 50 1 0.00 -0.00 -0.00 -0.12 -0.02 0.07 0.02 0.00 -0.02 51 6 0.00 -0.00 0.00 0.13 -0.15 0.11 -0.03 0.03 -0.02 52 1 0.00 -0.00 -0.00 0.20 -0.09 0.03 -0.04 0.02 -0.01 53 6 0.00 0.00 -0.00 -0.06 0.06 -0.07 0.02 -0.01 0.01 54 6 0.00 0.00 0.00 0.04 0.09 -0.03 0.00 -0.01 0.01 55 1 0.01 0.00 0.01 0.19 -0.04 0.14 -0.03 0.01 -0.02 56 1 0.00 0.00 -0.00 0.01 -0.08 -0.23 0.00 0.02 0.05 57 6 -0.00 0.00 -0.00 0.09 0.03 0.05 -0.02 -0.01 -0.01 58 1 -0.00 -0.00 -0.00 -0.02 -0.11 -0.09 0.01 0.01 0.01 59 1 -0.00 0.01 -0.00 -0.01 0.14 -0.09 0.00 -0.02 0.01 60 6 -0.00 0.00 -0.00 0.08 0.16 0.04 -0.02 -0.03 -0.01 61 1 0.00 0.00 -0.01 0.21 0.05 -0.06 -0.04 -0.01 0.00 62 6 -0.00 -0.00 -0.00 -0.14 0.01 0.06 0.03 -0.01 -0.01 63 1 -0.00 -0.00 -0.00 -0.21 -0.04 0.14 0.04 0.01 -0.03 64 1 -0.00 -0.00 -0.00 -0.02 -0.07 0.05 -0.01 0.01 -0.01 65 6 0.00 -0.00 0.00 0.03 -0.09 -0.06 -0.00 0.02 0.02 66 1 0.00 0.00 0.00 -0.04 0.06 -0.21 0.01 -0.01 0.04 67 1 0.00 0.00 0.00 0.10 0.10 0.08 -0.01 -0.02 -0.01 68 6 0.00 0.00 -0.00 -0.01 0.04 -0.06 0.00 -0.01 0.01 69 1 -0.00 0.00 0.00 0.13 -0.17 0.07 -0.03 0.04 -0.01 70 1 -0.00 0.00 0.00 0.10 0.26 0.04 -0.02 -0.06 -0.01 71 6 0.00 -0.00 -0.00 -0.04 -0.08 -0.10 0.01 0.01 0.02 72 1 0.00 -0.00 -0.00 0.15 -0.05 -0.05 -0.03 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 -0.12 0.09 -0.07 -0.03 0.01 0.01 -0.13 0.07 0.06 76 6 -0.07 0.01 0.06 0.01 -0.02 0.04 0.03 -0.08 0.20 77 1 0.05 -0.32 0.04 -0.02 0.01 0.01 -0.11 0.03 0.03 78 1 -0.50 0.04 -0.23 -0.03 0.02 -0.01 -0.12 0.08 -0.03 79 1 -0.06 -0.13 0.17 -0.00 0.05 -0.01 -0.01 0.24 -0.04 80 1 -0.06 -0.08 -0.12 0.04 -0.00 0.11 0.20 -0.01 0.50 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 0.02 -0.02 0.01 -0.03 0.05 -0.13 0.00 -0.01 0.01 86 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 87 6 -0.03 -0.01 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 88 1 -0.02 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 89 1 -0.05 -0.00 0.00 0.02 0.00 -0.00 0.01 0.00 -0.00 90 1 -0.03 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 91 6 0.01 -0.02 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 92 1 0.01 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 93 1 0.02 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 94 1 0.03 -0.03 0.02 -0.01 0.01 -0.01 -0.00 0.00 -0.00 95 6 0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.00 96 1 0.02 0.02 -0.05 -0.01 -0.00 0.02 -0.00 -0.00 0.01 97 1 0.01 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 98 1 0.00 0.02 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 70 71 72 A A A Frequencies -- 658.4777 659.9806 660.4601 Red. masses -- 3.7131 3.6447 3.6871 Frc consts -- 0.9486 0.9353 0.9476 IR Inten -- 1.4633 0.6239 4.0907 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.00 0.01 0.00 -0.01 0.00 0.01 0.01 2 1 0.02 -0.01 0.02 0.01 -0.01 0.01 -0.00 0.02 0.03 3 8 0.00 -0.00 -0.01 0.01 0.01 0.00 0.00 -0.01 -0.01 4 3 -0.00 0.00 0.00 -0.01 -0.00 0.01 -0.00 -0.01 0.02 5 8 -0.00 0.00 -0.01 0.00 0.00 -0.03 0.01 0.02 -0.04 6 6 -0.00 -0.00 0.02 0.00 -0.00 0.03 0.00 0.01 0.07 7 8 -0.00 0.00 -0.02 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 0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 10 1 -0.01 0.00 -0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.00 11 1 0.01 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 12 6 0.02 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 13 1 0.07 -0.01 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 14 1 0.00 0.03 -0.01 0.00 -0.00 0.00 -0.00 0.01 -0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 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 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0.00 0.01 -0.02 -0.01 58 1 -0.02 0.02 0.01 -0.06 0.09 0.10 -0.02 0.08 0.05 59 1 -0.01 -0.03 0.01 -0.03 -0.27 0.11 -0.01 -0.10 0.06 60 6 0.06 0.07 0.00 0.17 0.10 -0.01 0.02 -0.00 -0.02 61 1 0.08 0.03 0.04 0.09 0.16 0.11 -0.02 0.01 0.08 62 6 -0.03 0.03 0.03 0.05 0.10 0.06 0.04 0.03 0.00 63 1 -0.08 -0.03 0.07 -0.00 -0.02 0.00 0.01 -0.01 0.01 64 1 0.05 -0.03 0.01 0.03 -0.04 -0.03 0.06 -0.00 -0.01 65 6 -0.02 -0.02 -0.06 -0.11 0.03 -0.09 -0.04 0.02 -0.03 66 1 -0.03 0.01 -0.11 -0.06 0.02 -0.23 -0.02 -0.01 -0.01 67 1 0.01 0.03 -0.01 0.06 0.04 -0.03 -0.04 -0.02 -0.06 68 6 -0.02 -0.01 0.01 -0.04 -0.10 0.08 -0.01 -0.03 0.04 69 1 0.06 -0.11 0.03 0.08 -0.22 0.04 0.01 -0.04 -0.01 70 1 0.06 0.10 0.02 0.08 0.04 0.03 0.01 -0.01 -0.01 71 6 -0.04 0.01 0.00 -0.11 0.11 0.17 -0.02 0.06 0.05 72 1 0.05 0.02 0.04 0.00 0.15 0.18 -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 -0.02 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 76 6 0.00 -0.01 0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 77 1 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 78 1 -0.02 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 79 1 -0.00 0.03 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 80 1 0.03 -0.00 0.06 -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 0.00 -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 0.02 -0.03 0.03 0.01 -0.02 0.04 -0.03 -0.01 0.08 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 -0.00 -0.00 -0.00 -0.01 -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 -0.01 -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 0.00 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 0.01 -0.01 0.01 0.00 -0.00 0.00 0.01 -0.01 0.01 95 6 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.01 96 1 0.00 0.00 -0.01 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 73 74 75 A A A Frequencies -- 661.9219 684.7576 695.7330 Red. masses -- 4.2721 4.1749 5.5432 Frc consts -- 1.1028 1.1534 1.5809 IR Inten -- 24.8417 12.2324 13.8558 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 0.03 -0.11 -0.02 -0.00 -0.00 0.00 2 1 -0.01 0.09 0.12 -0.02 0.01 0.02 -0.00 -0.00 -0.00 3 8 0.01 -0.00 -0.02 -0.06 0.04 0.04 -0.01 0.00 -0.00 4 3 -0.02 -0.03 0.06 0.02 -0.00 0.01 0.05 -0.03 -0.04 5 8 0.05 0.07 -0.12 0.03 0.00 -0.01 -0.00 -0.00 0.01 6 6 -0.00 0.06 0.22 -0.05 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 0.01 0.36 -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 0.00 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 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 13 1 0.02 -0.01 0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 14 1 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 15 6 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.06 0.05 0.13 16 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.03 -0.17 -0.16 17 1 0.01 -0.01 0.01 0.00 -0.01 0.00 0.13 -0.02 0.20 18 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.22 -0.05 -0.16 19 1 -0.01 -0.00 -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 0.00 -0.28 -0.12 -0.38 21 6 0.00 0.04 -0.02 -0.09 -0.03 -0.03 0.00 -0.00 -0.00 22 6 0.00 0.00 0.02 0.01 -0.04 -0.02 -0.00 -0.00 -0.00 23 6 -0.00 0.02 -0.00 0.07 -0.09 0.17 0.00 -0.00 0.00 24 1 -0.04 -0.03 0.06 0.02 -0.03 0.14 0.00 -0.00 0.00 25 1 -0.01 -0.03 -0.07 0.01 -0.04 0.14 0.00 -0.00 0.00 26 6 -0.00 0.03 0.02 0.11 -0.09 -0.07 -0.00 -0.00 -0.00 27 6 0.01 0.03 -0.02 0.01 -0.03 0.11 -0.00 -0.00 0.00 28 1 -0.04 -0.01 -0.01 0.17 -0.14 -0.06 0.00 -0.00 -0.00 29 6 0.04 -0.00 0.02 -0.08 0.01 0.00 0.00 -0.00 0.00 30 1 0.07 -0.00 0.00 0.11 -0.08 -0.04 0.00 -0.00 0.00 31 1 0.02 -0.00 -0.02 -0.21 -0.09 -0.10 -0.00 -0.00 0.00 32 6 -0.03 0.00 0.02 0.13 0.18 -0.10 0.00 0.00 -0.00 33 1 -0.02 -0.05 -0.01 0.07 0.17 -0.07 0.00 0.00 -0.00 34 1 -0.03 0.05 -0.02 0.07 0.17 -0.05 0.00 0.00 -0.00 35 6 -0.04 -0.03 0.05 0.06 0.10 -0.05 0.00 0.00 -0.00 36 1 -0.07 -0.02 0.02 0.21 -0.12 -0.12 0.00 -0.00 -0.00 37 6 -0.02 -0.03 -0.01 -0.04 0.02 0.07 -0.00 -0.00 0.00 38 1 0.01 0.03 -0.03 0.00 -0.07 0.24 -0.00 -0.00 0.00 39 1 -0.01 0.02 0.02 0.10 -0.08 -0.08 -0.00 -0.00 -0.00 40 6 0.04 -0.01 0.00 -0.11 -0.11 -0.12 0.00 0.00 -0.00 41 1 0.06 -0.01 0.02 -0.11 -0.06 -0.06 0.00 -0.00 -0.00 42 1 0.01 -0.02 0.01 -0.13 -0.05 -0.07 0.00 0.00 0.00 43 6 -0.00 0.01 -0.02 -0.03 0.08 0.01 -0.00 0.00 -0.00 44 1 -0.03 0.08 0.02 0.10 -0.11 -0.05 0.00 -0.00 -0.00 45 1 -0.03 -0.05 0.04 0.07 0.25 -0.07 0.00 0.00 -0.00 46 6 0.00 -0.04 -0.05 -0.09 -0.04 -0.05 -0.00 0.00 0.00 47 1 -0.04 -0.04 -0.03 0.14 -0.14 -0.10 -0.00 0.00 0.00 48 6 0.08 -0.08 0.08 0.03 -0.02 0.01 -0.01 0.00 -0.00 49 1 0.01 -0.03 0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 50 1 0.07 -0.02 -0.02 0.03 -0.01 -0.00 -0.01 0.00 -0.00 51 6 0.16 -0.05 0.05 0.03 -0.02 0.02 -0.00 0.00 -0.00 52 1 0.07 -0.15 0.13 0.01 -0.04 0.04 0.00 0.01 -0.01 53 6 -0.07 -0.05 0.14 -0.01 0.00 0.01 0.00 0.00 -0.00 54 6 -0.17 -0.10 -0.09 -0.02 -0.01 -0.01 0.01 0.00 0.00 55 1 -0.02 -0.11 -0.02 0.01 -0.02 0.00 0.01 0.00 0.00 56 1 -0.12 -0.12 -0.23 -0.02 -0.02 -0.04 0.01 0.00 0.01 57 6 0.03 0.12 0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 58 1 0.00 0.17 0.03 -0.01 0.00 -0.01 0.00 -0.01 -0.00 59 1 -0.01 0.05 0.05 -0.00 0.02 -0.00 0.00 0.00 -0.00 60 6 -0.11 -0.03 -0.04 -0.02 -0.00 -0.00 0.00 0.00 0.00 61 1 -0.03 -0.19 0.17 -0.01 -0.02 0.02 0.00 0.01 -0.01 62 6 -0.00 0.01 -0.03 -0.00 0.00 -0.00 -0.00 -0.00 0.00 63 1 -0.14 -0.07 0.20 -0.02 -0.01 0.03 0.00 0.00 -0.00 64 1 0.28 -0.02 0.04 0.04 0.00 0.01 -0.01 0.00 0.00 65 6 0.01 -0.02 -0.09 0.00 -0.00 -0.01 0.00 -0.00 0.00 66 1 -0.04 -0.05 0.13 -0.01 0.00 0.02 0.00 0.00 -0.00 67 1 -0.21 -0.05 -0.17 -0.03 0.01 -0.01 0.01 0.00 0.01 68 6 -0.02 0.07 0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.00 69 1 0.06 -0.00 -0.03 0.01 -0.00 -0.01 0.00 -0.00 -0.00 70 1 0.04 0.14 -0.03 0.01 0.01 -0.00 0.00 -0.01 -0.00 71 6 0.02 0.03 -0.12 0.00 0.00 -0.03 0.00 -0.00 -0.00 72 1 0.06 -0.08 -0.01 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 0.14 -0.08 0.11 74 6 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.02 -0.31 -0.02 75 6 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 76 6 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 77 1 -0.01 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 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 80 1 0.01 -0.00 0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 81 1 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.02 0.16 -0.04 82 1 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.17 -0.11 0.17 83 1 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.11 -0.20 0.05 84 1 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.31 -0.02 85 1 -0.10 -0.02 0.28 -0.11 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 -0.03 -0.01 0.00 0.07 0.01 -0.00 0.01 0.00 -0.00 88 1 -0.02 0.01 0.01 0.05 -0.01 -0.02 0.01 0.00 -0.00 89 1 -0.07 -0.00 0.01 0.14 0.00 -0.02 0.01 0.00 -0.00 90 1 -0.02 0.01 0.01 0.05 -0.02 -0.01 0.01 0.00 -0.00 91 6 0.01 -0.02 0.01 -0.04 0.06 -0.03 -0.00 0.00 -0.00 92 1 0.01 -0.01 0.02 -0.03 0.04 -0.04 -0.00 0.00 -0.00 93 1 0.01 -0.00 0.01 -0.04 0.03 -0.03 -0.00 0.00 -0.00 94 1 0.03 -0.04 0.04 -0.07 0.09 -0.06 -0.00 0.01 -0.00 95 6 0.01 0.00 -0.03 -0.02 -0.00 0.08 -0.00 -0.00 0.00 96 1 0.02 0.01 -0.06 -0.04 -0.03 0.13 -0.00 -0.00 0.01 97 1 0.01 0.01 -0.02 -0.02 -0.02 0.05 -0.00 -0.00 0.00 98 1 0.01 0.01 -0.02 -0.02 -0.02 0.05 -0.00 -0.00 0.00 76 77 78 A A A Frequencies -- 733.1390 743.0759 773.2695 Red. masses -- 4.2495 4.7005 4.4331 Frc consts -- 1.3457 1.5292 1.5618 IR Inten -- 5.2293 8.0084 4.1139 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.08 -0.05 0.06 0.11 0.06 -0.07 0.09 2 1 -0.01 0.02 -0.14 0.04 -0.06 0.06 0.08 -0.07 0.06 3 8 0.04 0.04 0.04 -0.06 -0.08 -0.03 -0.06 0.00 -0.01 4 3 -0.02 -0.00 -0.02 0.03 0.01 -0.01 0.02 0.00 -0.00 5 8 0.00 -0.01 0.06 -0.02 -0.00 0.05 0.00 -0.00 0.01 6 6 -0.01 0.02 -0.19 0.04 -0.05 -0.15 -0.04 0.02 -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 0.00 -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 0.01 0.00 -0.00 -0.00 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1 -0.01 -0.01 0.01 0.02 0.01 -0.03 -0.05 0.00 0.17 39 1 -0.01 -0.00 0.02 0.02 -0.00 -0.05 -0.06 0.01 0.20 40 6 0.07 0.03 0.04 -0.11 -0.05 -0.06 0.09 -0.05 -0.02 41 1 0.07 0.04 0.05 -0.10 -0.06 -0.06 0.09 -0.08 -0.06 42 1 0.07 0.03 0.05 -0.12 -0.05 -0.06 0.13 -0.05 -0.04 43 6 -0.00 0.01 -0.01 0.00 -0.03 0.01 0.00 0.24 0.00 44 1 -0.02 0.03 -0.01 0.03 -0.06 0.01 0.01 0.25 0.03 45 1 -0.02 -0.00 -0.02 0.02 -0.02 0.02 0.03 0.24 0.04 46 6 0.01 0.04 0.03 -0.02 -0.06 -0.05 0.07 0.05 0.08 47 1 -0.05 0.07 0.05 0.07 -0.10 -0.07 0.19 -0.02 0.08 48 6 0.20 -0.06 -0.02 0.09 -0.03 -0.01 0.01 0.00 -0.01 49 1 0.20 -0.07 -0.01 0.10 -0.04 -0.00 0.01 0.01 -0.01 50 1 0.20 -0.06 -0.02 0.09 -0.03 -0.01 0.01 0.01 -0.01 51 6 0.08 -0.06 0.04 0.04 -0.03 0.01 0.01 -0.01 0.01 52 1 -0.01 -0.15 0.16 0.00 -0.07 0.05 0.01 -0.02 0.01 53 6 0.01 0.03 -0.07 0.02 0.02 -0.06 -0.00 0.00 -0.00 54 6 -0.10 -0.06 -0.07 -0.05 -0.03 -0.04 -0.00 0.00 0.00 55 1 -0.11 -0.07 -0.07 -0.06 -0.04 -0.04 -0.00 0.00 0.00 56 1 -0.11 -0.08 -0.08 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-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 -0.01 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 0.01 -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 -0.01 -0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 85 1 0.01 0.15 -0.28 0.12 0.03 -0.21 0.02 -0.02 0.01 86 6 -0.00 -0.00 -0.00 0.01 0.02 0.01 0.01 0.03 0.02 87 6 0.10 0.02 -0.01 -0.16 -0.02 0.01 -0.07 -0.01 0.01 88 1 0.11 0.02 -0.01 -0.18 -0.03 0.01 -0.09 -0.03 -0.00 89 1 0.12 0.01 -0.01 -0.16 -0.02 0.01 -0.02 -0.01 -0.00 90 1 0.11 0.01 -0.01 -0.18 -0.03 0.01 -0.09 -0.03 -0.00 91 6 -0.05 0.08 -0.04 0.08 -0.13 0.07 0.04 -0.05 0.03 92 1 -0.05 0.09 -0.05 0.09 -0.16 0.07 0.04 -0.08 0.03 93 1 -0.05 0.08 -0.04 0.09 -0.15 0.07 0.04 -0.08 0.03 94 1 -0.06 0.09 -0.05 0.07 -0.12 0.06 0.01 -0.02 0.00 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 -0.02 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 -- 782.4950 800.0405 802.4065 Red. masses -- 3.4170 3.2098 1.5006 Frc consts -- 1.2327 1.2105 0.5693 IR Inten -- 0.5559 10.9570 13.9257 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.12 0.10 -0.09 0.01 -0.01 0.01 2 1 -0.01 0.01 -0.02 -0.14 0.09 -0.04 0.02 -0.01 0.00 3 8 -0.00 -0.01 0.00 0.03 -0.03 0.02 -0.00 0.00 -0.00 4 3 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.01 -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 0.00 -0.10 0.06 -0.03 0.02 -0.01 0.01 -0.00 7 8 0.00 -0.00 0.00 0.02 -0.00 0.02 0.08 -0.00 0.10 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 0.01 0.00 -0.01 0.02 0.01 -0.04 10 1 0.00 -0.00 -0.00 0.02 0.00 0.01 0.06 0.01 0.03 11 1 -0.00 -0.00 0.00 -0.02 0.02 -0.03 -0.09 0.09 -0.12 12 6 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.04 -0.00 0.01 13 1 -0.00 0.00 0.00 0.04 -0.00 0.02 0.16 0.00 0.06 14 1 0.00 -0.00 0.00 -0.04 0.05 -0.03 -0.15 0.18 -0.12 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 0.01 -0.00 -0.00 -0.00 17 1 -0.00 0.00 -0.00 -0.00 0.01 -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 0.03 0.01 0.00 0.00 0.00 0.00 20 1 -0.00 -0.01 -0.01 -0.01 -0.02 -0.03 0.00 -0.00 -0.00 21 6 0.01 -0.00 0.00 0.04 -0.04 0.03 -0.00 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 -0.01 0.16 0.00 0.00 -0.02 24 1 0.01 -0.01 0.01 -0.01 -0.01 0.16 0.00 -0.00 -0.02 25 1 0.01 -0.01 0.01 -0.02 -0.01 0.15 0.00 -0.00 -0.02 26 6 -0.01 0.00 0.00 -0.09 0.08 -0.03 0.01 -0.01 0.00 27 6 0.00 -0.00 -0.00 0.07 -0.06 0.00 -0.01 0.01 -0.00 28 1 0.01 -0.01 -0.01 0.18 -0.14 -0.12 -0.02 0.02 0.01 29 6 -0.01 0.00 -0.00 -0.01 0.03 -0.08 -0.00 -0.00 0.01 30 1 -0.01 0.00 -0.01 -0.08 0.14 -0.14 0.01 -0.02 0.02 31 1 -0.00 0.01 -0.01 0.06 0.14 -0.11 -0.01 -0.02 0.01 32 6 0.01 0.00 -0.00 0.04 -0.03 -0.06 -0.01 0.00 0.01 33 1 0.02 -0.00 -0.01 0.20 0.06 -0.10 -0.02 -0.01 0.01 34 1 0.01 0.00 -0.01 0.18 -0.10 -0.06 -0.02 0.01 0.01 35 6 -0.00 -0.01 0.00 -0.08 -0.10 0.01 0.01 0.01 -0.00 36 1 0.00 -0.01 -0.00 -0.10 -0.16 -0.11 0.01 0.02 0.01 37 6 -0.00 0.00 0.01 -0.03 0.00 0.17 0.00 -0.00 -0.02 38 1 -0.00 0.00 0.01 -0.05 0.02 0.13 0.01 -0.00 -0.01 39 1 -0.00 0.00 0.01 -0.06 0.02 0.21 0.01 -0.00 -0.03 40 6 0.00 -0.00 -0.00 0.04 -0.03 -0.05 -0.00 0.00 0.01 41 1 0.00 -0.01 -0.01 0.12 -0.16 -0.09 -0.02 0.02 0.01 42 1 0.00 -0.01 -0.01 0.01 -0.18 -0.13 0.00 0.02 0.02 43 6 -0.00 0.01 -0.00 -0.02 0.02 -0.08 0.00 -0.00 0.01 44 1 -0.00 0.01 -0.00 -0.13 0.08 -0.16 0.02 -0.01 0.02 45 1 -0.00 0.00 -0.00 -0.12 -0.06 -0.14 0.01 0.01 0.02 46 6 0.00 0.00 0.00 0.09 0.09 0.04 -0.01 -0.01 -0.00 47 1 0.01 0.00 -0.00 0.16 0.14 -0.06 -0.02 -0.02 0.01 48 6 0.01 -0.07 0.08 -0.03 -0.00 0.02 0.00 0.00 -0.00 49 1 0.04 -0.13 0.15 -0.02 -0.02 0.04 0.00 0.00 -0.01 50 1 0.03 -0.12 0.16 -0.02 -0.02 0.04 0.00 0.00 -0.01 51 6 -0.12 0.03 -0.00 -0.03 0.02 -0.02 0.00 -0.00 0.00 52 1 -0.22 -0.05 0.11 -0.01 0.04 -0.04 0.00 -0.00 0.01 53 6 0.00 -0.00 -0.03 0.02 -0.01 0.00 -0.00 0.00 -0.00 54 6 -0.03 -0.07 0.08 0.00 0.00 -0.02 -0.00 -0.00 0.00 55 1 -0.11 -0.15 0.12 -0.00 0.02 -0.04 0.00 -0.00 0.01 56 1 -0.10 -0.14 0.14 0.02 0.03 -0.01 -0.00 -0.00 0.00 57 6 -0.02 0.22 -0.00 0.02 0.01 0.01 -0.00 -0.00 -0.00 58 1 -0.02 0.18 -0.03 0.06 0.02 0.02 -0.01 -0.00 -0.00 59 1 -0.03 0.26 -0.04 0.06 0.00 0.02 -0.01 -0.00 -0.00 60 6 0.10 0.07 0.08 -0.01 -0.03 -0.01 0.00 0.00 0.00 61 1 0.11 0.01 0.22 0.01 -0.05 -0.02 -0.00 0.01 0.00 62 6 0.18 -0.02 -0.09 -0.04 -0.00 0.02 0.01 0.00 -0.00 63 1 0.21 -0.02 -0.14 -0.03 0.00 0.02 0.00 0.00 -0.00 64 1 0.13 -0.03 -0.11 -0.04 0.01 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 -0.02 -0.22 0.04 -0.04 -0.01 -0.01 0.01 0.00 67 1 -0.03 -0.02 -0.14 0.03 -0.05 -0.03 -0.00 0.01 0.00 68 6 -0.04 0.01 0.10 0.01 0.02 -0.01 -0.00 -0.00 0.00 69 1 -0.06 0.00 0.20 -0.00 0.04 -0.03 0.00 -0.01 0.00 70 1 -0.07 0.02 0.19 -0.00 -0.02 -0.03 -0.00 0.00 0.00 71 6 0.01 -0.10 -0.03 0.01 0.02 0.02 -0.00 -0.00 -0.00 72 1 -0.03 -0.27 0.09 0.05 0.02 0.03 -0.01 -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 0.01 -0.00 -0.00 -0.00 75 6 0.00 0.00 0.00 -0.00 -0.01 -0.02 -0.02 -0.04 -0.07 76 6 0.00 0.00 -0.00 -0.02 -0.01 -0.01 -0.09 -0.05 -0.03 77 1 0.00 -0.00 -0.00 -0.06 0.08 0.03 -0.26 0.31 0.12 78 1 -0.00 -0.00 -0.00 0.10 0.01 -0.01 0.40 0.03 -0.04 79 1 -0.00 -0.00 0.00 0.03 0.08 -0.10 0.13 0.30 -0.39 80 1 0.00 -0.00 -0.00 0.01 0.03 0.12 0.03 0.13 0.45 81 1 0.00 -0.00 0.00 0.02 -0.01 0.01 -0.00 0.00 -0.00 82 1 -0.00 0.00 -0.01 -0.01 0.01 -0.02 0.00 -0.00 0.00 83 1 0.00 0.01 -0.01 0.01 0.04 -0.02 -0.00 -0.00 -0.00 84 1 0.01 -0.01 -0.00 0.02 -0.04 -0.01 -0.00 -0.00 -0.00 85 1 0.01 0.08 -0.16 -0.06 0.06 -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 0.01 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 -0.01 0.00 -0.01 0.02 -0.00 0.00 -0.00 0.00 93 1 0.00 -0.01 0.00 -0.01 0.02 -0.00 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 -0.01 -0.00 0.00 0.02 0.00 -0.00 -0.00 98 1 0.00 -0.00 -0.01 -0.00 0.00 0.02 0.00 -0.00 -0.00 82 83 84 A A A Frequencies -- 805.9006 816.4859 819.9512 Red. masses -- 1.2152 2.7113 2.7393 Frc consts -- 0.4650 1.0649 1.0851 IR Inten -- 2.4608 0.8977 4.8985 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 0.01 -0.03 -0.02 2 1 -0.00 0.00 -0.00 0.01 -0.03 -0.07 -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 0.00 -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 0.02 -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 0.03 0.02 -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 -0.02 -0.04 0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 16 1 0.05 0.01 -0.06 0.00 0.00 -0.00 0.00 0.00 0.00 17 1 0.04 -0.14 0.09 0.00 -0.01 0.00 0.00 0.00 -0.00 18 6 0.04 0.02 -0.02 0.00 0.00 -0.00 -0.00 -0.00 -0.00 19 1 -0.29 -0.18 -0.03 -0.01 -0.01 -0.00 0.00 0.00 -0.00 20 1 0.11 0.19 0.31 0.01 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 0.02 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 0.00 -0.05 0.05 0.04 -0.06 0.10 0.09 26 6 -0.00 0.00 -0.00 -0.02 0.00 -0.02 -0.00 -0.07 -0.03 27 6 0.00 -0.00 0.00 0.01 -0.04 0.03 -0.05 -0.07 0.03 28 1 0.01 -0.00 -0.00 -0.01 -0.07 0.02 -0.20 -0.22 0.02 29 6 0.00 0.00 -0.00 0.05 0.01 -0.01 0.14 -0.02 0.07 30 1 -0.00 0.00 -0.01 0.04 0.04 -0.03 0.13 -0.08 0.13 31 1 0.00 0.00 -0.00 0.06 0.03 -0.02 0.12 -0.06 0.10 32 6 0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.08 0.06 0.01 33 1 0.01 0.00 -0.00 0.01 0.05 0.01 -0.18 0.13 0.13 34 1 0.01 -0.00 -0.00 0.01 -0.03 0.01 -0.16 -0.00 0.13 35 6 -0.00 -0.00 0.00 -0.01 -0.00 -0.03 0.05 0.10 -0.10 36 1 -0.00 -0.00 -0.00 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0.02 0.04 0.01 0.01 -0.04 55 1 -0.00 -0.00 -0.00 0.04 -0.08 0.15 0.01 0.04 -0.06 56 1 -0.00 0.00 0.00 -0.04 -0.08 -0.08 0.03 0.05 -0.03 57 6 0.00 0.00 0.00 -0.08 -0.11 -0.01 0.04 0.01 0.01 58 1 0.01 0.00 0.00 -0.17 -0.14 -0.06 0.08 0.00 0.03 59 1 0.01 0.00 0.00 -0.22 -0.09 -0.08 0.11 0.02 0.04 60 6 0.00 -0.00 0.00 -0.02 0.08 0.04 -0.02 -0.04 -0.02 61 1 0.01 -0.01 -0.00 -0.16 0.23 0.09 0.00 -0.07 -0.02 62 6 -0.00 -0.00 0.00 0.14 0.03 -0.05 -0.03 0.01 0.03 63 1 -0.00 -0.00 -0.00 0.15 0.07 -0.02 -0.01 0.04 0.05 64 1 -0.01 -0.00 -0.00 0.14 0.06 -0.03 -0.03 0.03 0.05 65 6 0.00 -0.00 -0.00 -0.06 0.08 0.07 -0.01 -0.02 -0.05 66 1 0.01 -0.01 -0.01 -0.20 0.22 0.11 0.02 -0.04 -0.06 67 1 0.01 -0.01 -0.00 -0.14 0.18 0.11 0.01 -0.03 -0.05 68 6 0.00 0.01 -0.00 -0.05 -0.07 0.04 0.01 0.01 0.01 69 1 -0.00 0.01 -0.00 -0.02 -0.15 0.19 -0.02 0.04 -0.01 70 1 -0.00 0.00 -0.00 -0.02 0.03 0.15 -0.02 -0.04 0.01 71 6 0.00 0.00 0.00 -0.03 -0.09 -0.10 0.03 -0.00 0.01 72 1 0.00 -0.00 0.01 -0.17 -0.08 -0.16 0.10 -0.00 0.04 73 6 -0.02 -0.02 -0.03 -0.00 -0.00 -0.00 0.00 0.00 0.00 74 6 0.05 -0.00 -0.08 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 -0.24 0.07 -0.08 -0.01 0.00 -0.00 0.00 -0.00 0.00 82 1 0.08 -0.04 0.18 0.00 -0.00 0.01 -0.00 -0.00 -0.00 83 1 -0.06 -0.45 0.28 -0.00 -0.02 0.02 0.00 0.00 -0.00 84 1 -0.26 0.45 0.11 -0.01 0.02 0.01 0.00 -0.00 -0.00 85 1 -0.00 0.00 -0.01 0.09 -0.07 0.05 -0.04 0.03 -0.02 86 6 -0.00 -0.00 -0.00 0.01 0.02 0.01 0.01 0.03 0.02 87 6 0.00 -0.00 -0.00 -0.02 0.00 0.00 -0.04 0.00 0.01 88 1 0.00 0.00 0.00 -0.04 -0.01 -0.00 -0.07 -0.03 -0.01 89 1 -0.00 0.00 0.00 0.01 -0.00 -0.00 0.03 -0.01 -0.01 90 1 0.00 0.00 0.00 -0.04 -0.02 -0.00 -0.07 -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 -0.04 0.01 0.03 -0.06 0.01 93 1 -0.00 0.00 -0.00 0.01 -0.04 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 -0.01 -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 -0.07 85 86 87 A A A Frequencies -- 824.0337 832.1590 865.0687 Red. masses -- 2.6832 2.9664 1.5988 Frc consts -- 1.0735 1.2103 0.7049 IR Inten -- 4.2574 8.7305 14.6564 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.06 -0.11 0.04 0.00 0.00 0.00 2 1 0.00 0.02 0.03 0.05 -0.06 0.03 0.00 0.00 0.00 3 8 0.00 0.00 -0.00 -0.06 0.02 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 0.08 -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 -0.05 -0.04 -0.06 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.32 11 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.07 0.28 -0.22 12 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.05 0.04 0.04 13 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.30 0.04 -0.01 14 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.17 -0.29 -0.05 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 0.01 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 0.00 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 -0.00 -0.00 -0.00 21 6 -0.01 0.01 -0.00 -0.03 0.03 -0.01 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 -0.02 0.03 -0.02 -0.24 0.19 -0.04 0.00 0.00 -0.00 25 1 -0.03 0.04 0.02 -0.19 0.16 -0.13 0.00 0.00 0.00 26 6 -0.00 -0.01 -0.01 0.11 -0.07 -0.07 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45 1 -0.03 0.02 -0.05 -0.03 -0.07 -0.09 0.00 0.00 -0.00 46 6 0.01 0.02 0.02 -0.04 0.05 -0.07 0.00 0.00 0.00 47 1 0.01 0.03 0.02 -0.08 0.20 -0.20 0.01 -0.00 -0.00 48 6 -0.02 -0.02 -0.04 -0.00 -0.01 0.02 0.00 0.00 -0.00 49 1 0.08 0.11 -0.10 0.00 -0.03 0.03 0.00 -0.00 0.00 50 1 -0.12 0.06 0.05 0.01 -0.03 0.03 0.00 -0.00 -0.00 51 6 0.02 -0.09 -0.05 -0.02 0.01 0.00 -0.00 0.00 0.00 52 1 -0.03 -0.25 -0.20 -0.03 0.01 0.01 -0.00 0.00 0.00 53 6 -0.03 -0.05 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 54 6 0.01 -0.06 0.11 0.00 0.00 -0.01 0.00 0.00 -0.00 55 1 -0.07 -0.11 0.12 -0.00 0.03 -0.04 -0.00 0.00 -0.00 56 1 -0.06 -0.11 0.21 0.00 0.01 0.01 0.00 0.00 -0.00 57 6 -0.07 0.10 -0.05 0.02 0.01 0.01 0.00 -0.00 0.00 58 1 -0.16 0.13 -0.06 0.03 0.01 0.01 0.00 -0.00 0.00 59 1 -0.22 0.06 -0.07 0.06 0.02 0.02 0.00 -0.00 0.00 60 6 0.12 0.06 0.03 -0.00 -0.02 -0.01 -0.00 0.00 -0.00 61 1 0.17 0.02 -0.01 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 -0.11 -0.27 -0.18 -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 -0.02 0.13 0.00 -0.01 -0.02 -0.00 -0.00 -0.00 66 1 0.14 -0.07 0.11 0.02 -0.03 -0.03 -0.00 0.00 -0.00 67 1 0.11 -0.05 0.11 0.01 -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 -0.04 -0.18 -0.00 0.03 -0.02 -0.00 0.00 0.00 70 1 0.10 0.12 -0.21 -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 0.11 -0.00 0.05 0.01 0.02 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 -0.04 76 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.04 0.11 77 1 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.25 0.34 -0.20 78 1 0.00 0.00 0.00 0.01 0.00 0.00 0.24 -0.00 0.20 79 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.15 -0.21 0.25 80 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.21 0.01 -0.12 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 0.00 0.01 0.01 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 -0.01 -0.00 -0.01 -0.00 -0.01 85 1 -0.01 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 0.06 0.03 -0.00 -0.00 -0.00 87 6 -0.00 0.00 0.00 -0.05 0.01 0.01 0.00 -0.00 -0.00 88 1 -0.01 -0.00 -0.00 -0.10 -0.04 -0.01 0.01 0.00 0.00 89 1 0.00 -0.00 -0.00 0.06 -0.01 -0.02 -0.00 0.00 0.00 90 1 -0.01 -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 -0.01 0.00 0.04 -0.10 0.02 -0.00 0.01 -0.00 93 1 0.00 -0.01 0.00 0.03 -0.10 0.02 -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 -0.00 97 1 0.00 -0.00 -0.01 0.01 -0.02 -0.11 -0.00 0.00 0.01 98 1 0.00 -0.00 -0.01 0.02 -0.02 -0.11 -0.00 0.00 0.01 88 89 90 A A A Frequencies -- 873.5733 875.8599 895.9758 Red. masses -- 1.8693 2.6497 1.7175 Frc consts -- 0.8405 1.1976 0.8123 IR Inten -- 15.2780 53.0099 0.5341 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.10 0.02 0.18 -0.00 0.00 -0.00 2 1 0.02 -0.01 0.02 0.19 -0.08 0.16 -0.03 0.02 0.03 3 8 -0.00 -0.00 -0.01 -0.02 -0.01 -0.05 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 0.01 0.00 6 6 -0.00 -0.00 -0.01 -0.04 -0.00 -0.05 0.01 -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 -0.05 -0.07 -0.09 0.01 0.01 0.02 -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 0.01 -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 0.00 -0.01 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 15 6 -0.03 0.10 0.05 0.00 -0.02 -0.01 -0.00 -0.00 -0.00 16 1 0.19 0.28 -0.20 -0.04 -0.06 0.03 -0.00 -0.00 -0.00 17 1 0.07 -0.28 0.09 -0.01 0.05 -0.02 0.00 -0.00 -0.00 18 6 -0.00 -0.05 -0.06 0.00 0.01 0.01 0.00 -0.00 0.00 19 1 -0.26 0.00 -0.09 0.05 0.00 0.02 0.00 -0.00 0.00 20 1 0.04 0.10 0.16 -0.00 -0.02 -0.03 0.00 0.00 0.00 21 6 0.00 0.01 -0.00 0.01 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 -0.06 -0.00 -0.00 0.01 25 1 -0.01 0.01 0.00 -0.06 0.08 -0.01 0.00 -0.01 -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 0.01 -0.03 -0.02 0.05 0.00 0.00 0.00 28 1 -0.02 -0.00 0.01 -0.13 -0.02 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 0.03 0.08 -0.05 0.04 -0.02 0.01 31 1 0.01 0.00 0.00 0.09 0.01 0.03 -0.04 -0.01 -0.03 32 6 0.00 0.00 -0.00 0.01 0.02 -0.00 -0.01 -0.01 -0.01 33 1 -0.01 0.00 0.00 -0.07 -0.00 0.03 0.01 0.04 0.01 34 1 0.01 0.01 -0.01 0.09 0.05 -0.08 0.00 -0.05 0.03 35 6 -0.00 -0.00 -0.01 -0.03 -0.02 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0.02 54 6 0.00 -0.00 0.00 0.01 -0.00 0.01 0.06 -0.09 -0.00 55 1 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.24 0.03 -0.23 56 1 0.00 0.00 0.00 0.02 0.02 0.02 0.07 0.16 0.32 57 6 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.02 -0.02 0.07 58 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.09 -0.25 -0.06 59 1 0.00 -0.00 0.00 0.01 -0.01 0.01 -0.04 0.19 -0.13 60 6 -0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.04 0.02 -0.01 61 1 -0.00 0.00 -0.00 -0.02 0.01 -0.02 -0.08 0.06 0.04 62 6 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.09 -0.10 63 1 -0.00 0.00 0.01 -0.02 0.01 0.04 -0.27 -0.08 0.31 64 1 0.00 -0.00 -0.00 0.03 -0.01 -0.01 0.45 -0.12 -0.08 65 6 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 0.01 -0.05 -0.00 66 1 -0.00 0.00 -0.00 -0.01 0.01 -0.02 -0.05 0.06 -0.07 67 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.11 -0.02 0.04 68 6 -0.00 0.00 0.00 -0.00 0.00 0.01 0.00 0.01 0.06 69 1 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.04 0.07 0.04 70 1 -0.00 -0.00 0.00 -0.01 -0.00 0.02 -0.03 -0.06 0.01 71 6 0.00 0.00 0.00 0.00 -0.00 0.01 -0.03 0.01 -0.01 72 1 0.00 -0.00 0.00 0.02 -0.02 0.03 -0.05 -0.10 0.07 73 6 -0.03 0.11 0.08 0.01 -0.02 -0.02 -0.00 0.00 0.00 74 6 0.09 -0.07 0.07 -0.02 0.01 -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 -0.01 0.00 0.00 0.00 77 1 -0.01 0.01 -0.00 0.01 -0.01 0.01 -0.00 0.00 -0.00 78 1 0.01 -0.00 0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 79 1 0.01 -0.00 0.00 -0.00 0.01 -0.02 0.00 -0.00 0.00 80 1 -0.01 0.00 0.00 0.01 0.00 0.01 -0.00 -0.00 -0.00 81 1 0.45 0.32 -0.08 -0.08 -0.06 0.02 -0.00 -0.00 0.00 82 1 -0.16 -0.29 -0.22 0.03 0.05 0.04 -0.00 0.00 -0.00 83 1 -0.05 -0.14 -0.04 0.01 0.03 0.00 -0.00 -0.00 -0.00 84 1 0.16 0.02 0.17 -0.03 -0.01 -0.03 -0.00 -0.00 0.00 85 1 0.01 -0.01 0.00 0.13 -0.10 0.04 -0.04 0.08 -0.09 86 6 -0.00 -0.02 -0.01 -0.03 -0.13 -0.07 0.00 0.00 0.00 87 6 0.01 -0.00 -0.00 0.08 -0.03 -0.03 -0.00 -0.00 0.00 88 1 0.03 0.01 0.01 0.21 0.10 0.04 -0.00 0.00 -0.00 89 1 -0.03 0.00 0.01 -0.21 0.02 0.04 -0.00 0.00 -0.00 90 1 0.03 0.01 0.00 0.20 0.11 0.02 -0.00 -0.00 -0.00 91 6 -0.01 0.01 -0.01 -0.06 0.03 -0.06 0.00 0.00 0.00 92 1 -0.01 0.03 -0.00 -0.08 0.21 -0.02 0.00 -0.01 0.00 93 1 -0.01 0.03 -0.01 -0.06 0.21 -0.04 -0.00 0.00 -0.00 94 1 0.02 -0.01 0.01 0.11 -0.12 0.11 -0.00 0.00 0.00 95 6 -0.00 -0.01 0.01 -0.04 -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 0.00 97 1 -0.00 0.01 0.03 -0.02 0.05 0.23 -0.00 -0.00 -0.00 98 1 -0.01 0.01 0.03 -0.04 0.06 0.21 0.00 -0.00 -0.00 91 92 93 A A A Frequencies -- 900.5463 901.3589 902.3836 Red. masses -- 1.5893 1.5899 1.5805 Frc consts -- 0.7594 0.7611 0.7583 IR Inten -- 0.0475 1.4649 0.0137 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.00 0.00 0.00 2 1 0.00 -0.00 0.01 -0.03 0.02 -0.03 0.00 0.00 0.01 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 0.01 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 -0.01 0.01 -0.01 0.00 -0.00 0.00 12 6 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 13 1 0.00 -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 0.01 -0.02 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 -0.02 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 0.01 -0.01 0.00 -0.05 0.04 -0.02 0.01 0.00 -0.00 24 1 0.01 -0.00 -0.01 -0.03 0.04 -0.03 -0.01 -0.00 0.01 25 1 0.01 -0.00 0.01 -0.02 0.03 0.01 -0.00 -0.01 -0.02 26 6 0.00 0.00 -0.01 0.00 -0.02 0.04 0.01 0.00 -0.00 27 6 -0.00 -0.00 0.00 0.01 -0.00 -0.01 -0.00 -0.00 0.00 28 1 0.01 -0.01 -0.01 -0.05 0.06 0.07 -0.00 -0.00 0.00 29 6 -0.00 0.01 -0.00 0.01 -0.07 -0.02 0.01 -0.01 -0.01 30 1 0.02 -0.01 0.00 -0.21 0.07 -0.01 -0.05 0.01 0.00 31 1 -0.02 0.00 -0.02 0.17 0.03 0.14 0.04 0.02 0.02 32 6 -0.01 -0.01 0.00 0.07 0.02 0.04 -0.00 -0.00 0.01 33 1 -0.01 0.00 0.01 -0.01 -0.21 -0.09 -0.01 -0.04 -0.00 34 1 -0.00 -0.01 0.01 -0.04 0.22 -0.10 -0.02 0.03 -0.01 35 6 0.00 0.00 0.00 -0.01 -0.00 -0.01 0.00 0.00 -0.00 36 1 -0.01 0.02 0.00 0.04 -0.07 -0.02 -0.01 0.01 -0.00 37 6 0.02 -0.02 0.00 -0.10 0.09 -0.02 0.00 0.00 0.00 38 1 -0.00 0.02 -0.09 0.03 -0.10 0.45 0.01 0.01 0.01 39 1 -0.05 0.02 0.07 0.23 -0.13 -0.36 -0.00 -0.01 -0.00 40 6 0.01 0.02 -0.02 -0.01 -0.07 0.03 0.00 0.00 -0.01 41 1 0.07 -0.01 0.04 -0.20 0.03 -0.12 0.03 -0.01 0.01 42 1 -0.08 -0.03 0.01 0.22 0.05 -0.05 -0.03 -0.02 0.00 43 6 -0.02 0.00 0.01 0.08 -0.01 -0.01 -0.01 0.00 0.01 44 1 0.04 -0.07 -0.00 -0.11 0.22 0.02 0.02 -0.05 -0.01 45 1 0.02 0.08 -0.03 -0.04 -0.24 0.12 0.02 0.06 -0.01 46 6 -0.00 -0.00 0.00 -0.00 0.02 -0.01 -0.00 -0.00 -0.00 47 1 -0.01 -0.01 0.01 0.04 -0.00 -0.02 0.01 -0.01 -0.00 48 6 -0.02 -0.00 -0.03 -0.01 0.00 -0.01 -0.05 -0.10 -0.07 49 1 0.09 0.03 -0.01 0.02 0.01 -0.01 0.42 0.15 -0.07 50 1 -0.08 0.04 0.04 -0.02 0.01 0.01 -0.34 0.13 0.29 51 6 -0.01 -0.02 -0.02 -0.00 -0.00 -0.00 0.01 0.00 -0.00 52 1 0.04 0.05 -0.02 0.01 0.02 -0.02 0.04 0.06 0.03 53 6 0.03 0.02 0.01 0.01 0.00 0.00 -0.01 -0.03 -0.01 54 6 -0.09 0.02 0.02 -0.01 -0.00 0.00 -0.00 0.06 0.01 55 1 0.14 -0.08 0.20 -0.00 -0.01 0.01 0.13 0.01 0.11 56 1 -0.06 -0.13 -0.25 -0.02 -0.02 -0.02 0.01 -0.03 -0.14 57 6 0.07 0.00 -0.02 0.01 -0.00 0.01 -0.00 -0.01 0.09 58 1 0.03 0.15 0.07 0.02 -0.00 0.01 0.04 -0.29 -0.09 59 1 -0.01 -0.14 0.07 -0.00 0.00 -0.00 0.08 0.25 -0.11 60 6 -0.01 0.02 0.01 -0.00 0.01 0.00 -0.03 0.02 0.01 61 1 0.03 -0.06 0.10 0.00 -0.01 0.02 0.01 0.01 -0.09 62 6 -0.01 0.01 -0.04 -0.01 0.01 -0.02 -0.01 -0.04 -0.04 63 1 -0.11 -0.09 0.05 -0.05 -0.03 0.04 -0.01 -0.01 0.00 64 1 0.16 -0.01 -0.00 0.08 -0.01 -0.01 -0.00 -0.06 -0.05 65 6 -0.08 -0.05 0.06 -0.01 -0.01 0.01 0.04 0.08 -0.04 66 1 -0.08 0.11 -0.31 -0.02 0.03 -0.07 0.01 -0.02 0.31 67 1 0.22 0.12 0.25 0.06 0.02 0.06 -0.19 -0.13 -0.23 68 6 0.13 0.01 0.01 0.03 0.00 0.01 0.03 0.01 0.06 69 1 -0.18 0.39 -0.08 -0.04 0.09 -0.01 -0.08 0.14 0.02 70 1 -0.13 -0.40 -0.07 -0.03 -0.10 -0.01 -0.05 -0.14 -0.00 71 6 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.02 0.01 0.01 72 1 -0.08 0.01 -0.04 -0.02 -0.00 -0.01 -0.06 -0.07 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 -0.00 -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 -0.00 77 1 -0.00 0.00 0.00 0.02 -0.00 -0.02 -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 -0.01 0.02 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 -0.01 0.01 -0.03 0.02 -0.01 -0.00 0.02 -0.02 86 6 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 -0.00 -0.00 87 6 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 88 1 0.01 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 -0.00 0.00 0.00 90 1 0.01 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 -0.00 0.01 -0.00 -0.00 -0.00 92 1 -0.00 0.01 -0.00 0.01 -0.02 0.00 -0.00 0.01 -0.00 93 1 0.00 0.01 -0.00 0.01 -0.02 0.00 0.00 0.00 0.00 94 1 0.01 -0.00 0.00 -0.01 0.02 -0.01 0.00 -0.00 0.00 95 6 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 96 1 0.00 0.00 -0.01 -0.01 -0.01 0.03 0.00 0.00 -0.00 97 1 -0.00 0.00 0.01 0.00 -0.01 -0.03 -0.00 0.00 0.00 98 1 -0.00 0.00 0.01 0.00 -0.01 -0.02 -0.00 0.00 0.00 94 95 96 A A A Frequencies -- 902.6335 904.6973 908.8911 Red. masses -- 1.5684 1.5929 3.1180 Frc consts -- 0.7529 0.7681 1.5176 IR Inten -- 0.5744 0.9699 6.3949 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 -0.00 -0.01 -0.01 0.00 -0.00 0.00 2 1 0.01 0.00 0.01 -0.00 0.00 -0.02 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 -0.01 0.01 -0.01 8 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 9 6 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.02 0.03 -0.13 10 1 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.06 0.05 -0.06 11 1 -0.00 0.00 -0.00 0.02 -0.02 0.02 -0.22 0.17 -0.28 12 6 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.14 0.04 -0.04 13 1 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.04 0.05 -0.09 14 1 -0.00 0.00 -0.01 0.03 -0.02 0.03 -0.26 0.19 -0.25 15 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 0.01 16 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.03 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 -0.01 0.01 -0.01 19 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.01 20 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 21 6 -0.00 0.01 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 -0.00 0.00 -0.00 -0.00 23 6 -0.05 -0.06 -0.01 -0.08 -0.09 -0.01 -0.01 -0.02 -0.00 24 1 0.13 0.06 -0.22 0.18 0.11 -0.34 0.03 0.01 -0.05 25 1 0.01 0.10 0.24 0.03 0.12 0.38 0.01 0.02 0.06 26 6 -0.02 -0.03 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 27 6 0.02 0.02 0.01 -0.02 -0.02 -0.01 -0.01 -0.00 0.00 28 1 0.02 0.01 -0.00 0.05 0.06 0.00 0.01 0.01 -0.00 29 6 -0.04 0.08 0.09 0.01 0.04 -0.04 0.00 0.01 -0.01 30 1 0.40 -0.09 -0.04 0.02 0.04 -0.05 0.01 0.01 -0.01 31 1 -0.36 -0.17 -0.17 -0.01 0.00 -0.01 -0.01 0.00 -0.01 32 6 0.02 0.00 -0.07 0.06 0.02 0.09 0.00 0.00 0.02 33 1 0.06 0.15 0.02 -0.08 -0.35 -0.09 -0.02 -0.05 -0.01 34 1 0.08 -0.14 0.04 -0.08 0.34 -0.16 -0.01 0.05 -0.02 35 6 0.00 0.01 0.01 0.01 -0.01 0.02 0.00 -0.00 0.00 36 1 0.06 -0.08 -0.01 -0.04 -0.02 -0.07 -0.01 0.00 -0.01 37 6 -0.02 -0.03 -0.00 -0.03 -0.05 -0.00 0.00 -0.02 0.00 38 1 -0.05 -0.05 -0.03 -0.02 -0.01 -0.02 -0.00 0.01 -0.04 39 1 0.02 0.04 0.02 -0.05 -0.04 0.01 -0.03 0.00 0.04 40 6 -0.01 0.02 0.07 0.01 0.08 -0.08 0.00 0.02 -0.02 41 1 -0.12 0.07 -0.03 0.32 -0.07 0.19 0.07 -0.02 0.04 42 1 0.13 0.07 0.01 -0.37 -0.13 0.04 -0.09 -0.03 0.01 43 6 0.09 -0.01 -0.08 0.04 0.00 0.04 -0.00 0.00 0.01 44 1 -0.14 0.34 0.07 0.02 0.03 0.06 0.02 -0.03 0.00 45 1 -0.13 -0.37 0.07 0.00 -0.02 0.02 0.01 0.03 -0.01 46 6 0.01 0.00 -0.01 0.01 0.02 -0.02 0.00 0.00 -0.00 47 1 -0.10 0.05 0.01 -0.01 -0.04 0.05 0.00 -0.01 0.01 48 6 -0.01 -0.02 -0.01 0.00 0.01 0.00 0.00 -0.00 0.00 49 1 0.06 0.02 -0.01 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 50 1 -0.05 0.02 0.04 0.02 -0.01 -0.02 0.00 0.00 -0.00 51 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 52 1 0.01 0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 53 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 54 6 -0.01 0.01 0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 55 1 0.04 -0.01 0.04 -0.03 0.02 -0.04 -0.00 0.00 -0.00 56 1 -0.00 -0.01 -0.05 -0.00 0.01 0.05 -0.00 -0.00 0.01 57 6 0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 58 1 0.00 -0.02 -0.01 -0.00 -0.02 -0.01 -0.00 -0.00 -0.00 59 1 0.01 0.02 -0.00 0.00 0.01 -0.01 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 -0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.00 62 6 -0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 63 1 0.01 -0.00 -0.01 -0.01 0.00 0.02 -0.00 0.00 0.00 64 1 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 65 6 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 66 1 -0.00 0.00 0.03 0.00 -0.01 0.01 0.00 -0.00 0.00 67 1 -0.02 -0.01 -0.02 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 68 6 0.01 0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 69 1 -0.02 0.04 -0.00 0.01 -0.03 0.00 0.00 -0.01 -0.00 70 1 -0.01 -0.04 -0.01 0.01 0.03 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 -0.01 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 73 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -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 -0.02 0.01 0.00 0.26 -0.07 -0.03 76 6 -0.00 -0.00 0.00 0.00 0.00 -0.03 -0.06 -0.02 0.26 77 1 0.01 -0.00 -0.01 -0.03 0.01 0.03 0.36 -0.17 -0.19 78 1 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.12 -0.11 -0.04 79 1 -0.00 -0.00 0.01 0.02 0.01 -0.04 -0.22 -0.01 0.33 80 1 0.00 -0.00 0.00 0.00 0.01 -0.01 -0.05 -0.06 0.19 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 0.01 0.01 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 -0.00 0.01 0.00 85 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 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 0.00 0.00 -0.00 0.00 0.00 88 1 0.01 0.01 0.00 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 89 1 -0.02 0.00 0.00 0.02 -0.00 -0.00 0.00 -0.00 -0.00 90 1 0.01 0.01 0.00 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 91 6 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 92 1 -0.01 0.02 -0.00 0.01 -0.02 0.00 0.00 -0.00 -0.00 93 1 -0.00 0.01 -0.00 0.00 -0.02 0.00 0.00 -0.00 0.00 94 1 0.01 -0.01 0.01 -0.01 0.01 -0.01 -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 0.01 -0.02 -0.01 -0.01 0.02 -0.00 -0.00 0.00 97 1 -0.00 0.00 0.02 0.00 -0.01 -0.02 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 97 98 99 A A A Frequencies -- 911.2487 915.4012 917.6662 Red. masses -- 4.7464 2.5703 2.7653 Frc consts -- 2.3221 1.2690 1.3720 IR Inten -- 41.4373 1.9381 62.9494 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.03 0.02 -0.00 -0.00 0.00 0.00 2 1 -0.01 0.02 0.01 -0.06 0.08 0.06 -0.00 0.01 0.00 3 8 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 4 3 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 -0.00 -0.00 5 8 0.00 0.00 -0.00 0.01 0.02 0.01 0.00 0.00 0.00 6 6 0.01 0.00 -0.02 0.04 0.00 -0.10 0.00 0.00 -0.01 7 8 0.03 0.02 0.04 -0.01 -0.00 -0.01 -0.05 -0.02 -0.05 8 8 -0.06 0.20 0.04 0.00 -0.01 -0.00 0.03 -0.07 -0.04 9 6 -0.06 0.00 0.01 0.01 -0.00 -0.00 0.09 0.00 -0.03 10 1 -0.03 -0.00 0.01 0.01 0.00 0.00 0.04 0.01 -0.01 11 1 -0.12 0.00 -0.01 0.02 0.00 -0.00 0.15 0.01 -0.01 12 6 0.02 -0.02 -0.06 -0.00 0.00 0.01 -0.04 0.03 0.09 13 1 0.00 -0.02 -0.03 -0.01 0.00 0.01 -0.01 0.03 0.04 14 1 0.01 -0.02 -0.10 -0.00 0.00 0.02 -0.04 0.05 0.13 15 6 -0.13 0.05 -0.22 0.01 -0.01 0.01 0.06 0.08 0.07 16 1 -0.01 0.13 -0.43 -0.01 -0.04 0.02 0.13 0.24 0.24 17 1 0.02 -0.09 -0.08 -0.00 -0.00 0.01 0.00 0.15 0.01 18 6 0.24 -0.09 0.22 -0.02 -0.01 -0.02 -0.02 0.18 0.03 19 1 0.29 0.02 0.22 -0.04 -0.04 -0.02 0.07 0.41 0.02 20 1 0.18 0.06 0.09 -0.01 -0.02 0.00 -0.03 0.17 -0.06 21 6 0.00 -0.00 -0.00 0.01 0.01 0.00 0.00 0.00 -0.00 22 6 0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 6 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 0.00 -0.00 24 1 0.00 0.00 -0.01 -0.00 0.01 -0.03 -0.00 0.00 0.00 25 1 -0.00 0.00 0.01 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 26 6 0.00 -0.00 -0.01 0.02 -0.01 -0.02 0.00 -0.00 -0.00 27 6 0.00 -0.00 0.00 0.01 -0.01 0.01 0.00 -0.00 0.00 28 1 0.01 -0.00 -0.00 0.02 -0.01 0.00 0.00 -0.00 0.00 29 6 -0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.00 0.00 0.00 30 1 -0.01 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 31 1 0.00 0.00 -0.00 -0.02 0.01 -0.01 -0.00 -0.00 -0.00 32 6 0.00 -0.01 0.00 0.02 -0.03 0.01 0.00 -0.00 -0.00 33 1 0.00 -0.02 -0.01 0.00 -0.07 -0.01 0.00 -0.00 -0.00 34 1 -0.01 0.01 -0.00 -0.03 0.00 0.00 -0.00 -0.00 0.00 35 6 0.00 0.00 0.00 0.01 0.03 0.01 0.00 0.00 -0.00 36 1 0.00 0.01 0.01 0.01 0.04 0.03 0.00 0.00 0.00 37 6 -0.00 0.00 -0.00 -0.02 0.02 -0.01 -0.00 0.00 -0.00 38 1 0.00 -0.00 0.01 0.01 -0.01 0.07 0.00 -0.00 0.01 39 1 0.01 -0.01 -0.02 0.04 -0.02 -0.07 0.00 -0.00 -0.00 40 6 0.01 0.00 -0.00 0.04 -0.01 -0.00 0.00 -0.00 0.00 41 1 0.01 0.00 0.01 0.03 0.03 0.03 -0.00 0.00 -0.00 42 1 0.00 -0.01 -0.00 0.03 -0.01 -0.00 0.00 -0.00 -0.00 43 6 -0.00 0.00 0.00 -0.01 0.01 0.01 -0.00 0.00 0.00 44 1 0.00 -0.00 0.00 0.02 -0.02 0.01 0.00 -0.00 0.00 45 1 0.00 0.01 -0.00 0.00 0.04 -0.01 -0.00 0.00 -0.00 46 6 -0.00 -0.00 0.00 -0.03 -0.01 -0.00 -0.00 -0.00 -0.00 47 1 -0.01 -0.00 0.01 -0.04 -0.02 0.02 -0.00 -0.00 0.00 48 6 -0.02 -0.01 0.02 -0.11 -0.02 0.11 -0.01 -0.00 0.01 49 1 -0.03 -0.01 0.02 -0.15 -0.08 0.14 -0.01 -0.01 0.01 50 1 -0.02 0.00 -0.01 -0.11 0.02 -0.03 -0.01 0.00 -0.00 51 6 0.02 0.00 -0.01 0.12 0.03 -0.03 0.01 0.00 -0.00 52 1 0.03 0.02 -0.00 0.20 0.14 -0.04 0.02 0.01 -0.00 53 6 -0.00 -0.02 0.01 0.01 -0.11 0.06 -0.00 -0.01 0.00 54 6 -0.00 0.01 0.03 -0.01 0.02 0.13 0.00 0.00 0.01 55 1 0.03 -0.01 0.05 0.09 -0.10 0.26 0.01 -0.01 0.02 56 1 0.02 0.01 -0.03 0.13 0.06 -0.12 0.01 0.00 -0.01 57 6 0.01 -0.00 -0.02 0.04 -0.04 -0.11 0.00 -0.00 -0.01 58 1 -0.01 0.07 0.02 -0.06 0.32 0.10 -0.01 0.02 0.01 59 1 -0.01 -0.07 0.03 -0.04 -0.37 0.15 -0.00 -0.03 0.01 60 6 -0.02 0.00 -0.01 -0.09 0.02 -0.06 -0.01 0.00 -0.01 61 1 -0.03 0.01 -0.02 -0.17 0.12 -0.09 -0.01 0.01 -0.01 62 6 0.01 -0.00 -0.00 0.05 -0.00 -0.02 0.00 0.00 -0.00 63 1 0.02 0.01 -0.01 0.09 0.05 -0.03 0.00 0.00 0.00 64 1 -0.01 0.00 -0.01 -0.03 -0.00 -0.05 0.00 -0.00 -0.00 65 6 0.00 0.01 -0.01 0.01 0.05 -0.04 0.00 0.00 -0.00 66 1 -0.00 0.00 0.03 -0.03 0.02 0.14 -0.00 0.00 0.01 67 1 -0.02 -0.01 -0.03 -0.08 -0.07 -0.14 -0.01 -0.01 -0.01 68 6 -0.00 -0.01 0.00 -0.02 -0.02 0.01 -0.00 -0.00 0.00 69 1 0.01 -0.02 -0.00 0.03 -0.07 -0.00 0.00 -0.00 -0.00 70 1 0.01 -0.00 -0.02 0.05 0.01 -0.08 0.00 -0.00 -0.00 71 6 -0.00 0.01 0.01 -0.03 0.03 0.04 -0.00 0.00 0.00 72 1 -0.01 0.00 0.01 -0.08 -0.04 0.08 -0.00 -0.00 0.01 73 6 -0.13 0.01 -0.10 0.02 0.01 0.02 -0.13 -0.07 -0.13 74 6 0.07 -0.19 0.08 -0.01 0.03 -0.01 0.05 -0.17 0.06 75 6 0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 76 6 -0.00 0.00 0.02 0.00 -0.00 -0.00 -0.00 -0.01 0.00 77 1 0.05 -0.02 -0.07 -0.01 0.00 0.01 -0.03 0.00 0.09 78 1 -0.02 -0.01 0.00 0.01 0.00 -0.00 0.04 0.01 -0.01 79 1 -0.09 0.01 0.05 0.02 -0.00 -0.00 0.11 -0.02 -0.03 80 1 -0.02 -0.01 -0.02 0.00 0.00 0.00 0.02 0.00 0.04 81 1 -0.07 -0.05 -0.07 0.04 -0.01 0.03 -0.44 0.10 -0.23 82 1 -0.15 -0.05 -0.14 0.02 0.00 0.01 -0.05 0.09 0.04 83 1 -0.01 -0.19 -0.05 -0.02 0.02 -0.01 0.22 -0.04 0.15 84 1 0.03 -0.31 -0.02 -0.01 0.05 -0.00 0.12 -0.21 0.08 85 1 -0.02 0.04 -0.05 -0.10 0.21 -0.27 -0.00 0.02 -0.02 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 0.02 0.01 0.00 -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 -0.01 0.00 -0.00 -0.00 0.00 -0.00 92 1 0.00 -0.01 0.00 -0.01 0.02 -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 -0.01 0.00 0.00 -0.00 0.00 96 1 -0.00 -0.00 0.00 0.01 0.01 -0.02 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 -0.01 -0.00 0.01 0.02 -0.00 0.00 0.00 100 101 102 A A A Frequencies -- 922.1819 924.0000 934.3721 Red. masses -- 3.6867 3.1847 1.8230 Frc consts -- 1.8472 1.6020 0.9377 IR Inten -- 67.4486 16.6600 0.6085 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.00 0.11 -0.11 -0.00 0.00 -0.01 -0.00 2 1 -0.03 0.01 0.01 0.12 -0.07 -0.08 0.01 -0.00 -0.01 3 8 -0.00 -0.01 0.00 0.03 0.04 -0.01 0.00 0.00 0.00 4 3 -0.00 0.00 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 5 8 -0.01 -0.00 -0.00 0.02 0.01 0.01 0.00 0.00 0.00 6 6 0.01 -0.01 0.02 -0.04 0.04 -0.07 -0.00 0.00 -0.01 7 8 -0.13 -0.07 -0.15 -0.03 -0.02 -0.03 0.00 -0.00 -0.00 8 8 -0.03 0.07 0.03 -0.00 0.01 0.01 0.00 0.00 0.00 9 6 0.23 0.01 -0.07 0.05 0.00 -0.01 0.00 -0.00 0.00 10 1 0.10 0.04 -0.02 0.02 0.01 -0.00 0.00 -0.00 0.00 11 1 0.41 0.03 -0.03 0.09 0.00 -0.00 0.00 -0.00 0.00 12 6 -0.12 0.08 0.23 -0.03 0.02 0.05 -0.00 0.00 0.00 13 1 -0.05 0.08 0.09 -0.01 0.02 0.02 -0.00 0.00 0.00 14 1 -0.11 0.13 0.34 -0.03 0.03 0.07 -0.00 0.00 -0.00 15 6 -0.05 -0.03 -0.07 -0.01 -0.01 -0.01 0.00 0.00 -0.00 16 1 -0.07 -0.09 -0.19 -0.02 -0.03 -0.03 0.00 0.00 0.00 17 1 -0.00 -0.09 -0.02 -0.00 -0.01 -0.01 0.00 0.01 -0.00 18 6 0.06 -0.10 0.03 0.01 -0.02 0.01 -0.00 -0.00 -0.00 19 1 0.03 -0.18 0.04 0.00 -0.04 0.01 -0.00 -0.00 -0.00 20 1 0.05 -0.07 0.04 0.01 -0.02 0.01 -0.00 -0.00 0.00 21 6 0.01 0.02 0.01 -0.05 -0.06 -0.04 -0.00 -0.00 0.00 22 6 0.00 0.01 0.01 -0.01 -0.06 -0.04 0.00 -0.00 -0.00 23 6 0.00 -0.01 -0.01 -0.02 0.03 0.04 -0.00 0.00 0.00 24 1 0.00 0.00 -0.02 -0.01 -0.02 0.09 -0.01 0.00 0.01 25 1 -0.01 0.01 -0.01 0.04 -0.06 0.02 0.00 -0.01 0.00 26 6 0.02 -0.01 -0.02 -0.07 0.03 0.08 -0.01 -0.00 0.00 27 6 0.00 -0.01 0.01 -0.02 0.05 -0.05 0.00 0.00 -0.00 28 1 0.01 -0.02 0.00 -0.05 0.09 0.00 0.01 0.01 -0.00 29 6 -0.01 0.01 0.00 0.03 -0.04 -0.01 -0.00 -0.00 -0.00 30 1 0.02 -0.01 0.01 -0.07 0.05 -0.03 -0.01 0.00 -0.00 31 1 -0.02 0.01 -0.02 0.10 -0.03 0.10 0.00 -0.00 0.01 32 6 0.01 -0.03 0.00 -0.06 0.13 -0.01 -0.00 0.01 0.00 33 1 0.01 -0.05 -0.01 -0.04 0.20 0.04 -0.00 0.01 0.00 34 1 -0.02 -0.02 0.00 0.07 0.05 -0.01 -0.00 0.01 0.00 35 6 0.00 0.02 0.00 -0.02 -0.10 -0.02 0.00 -0.01 0.00 36 1 -0.00 0.05 0.02 0.00 -0.18 -0.09 0.01 -0.01 -0.00 37 6 -0.01 0.01 -0.01 0.05 -0.05 0.04 0.00 -0.00 0.00 38 1 0.01 -0.00 0.05 -0.03 0.01 -0.20 -0.01 -0.00 -0.01 39 1 0.02 -0.02 -0.05 -0.09 0.07 0.20 -0.00 0.00 0.01 40 6 0.03 -0.01 -0.00 -0.11 0.02 0.01 -0.00 0.00 0.00 41 1 0.02 0.02 0.02 -0.10 -0.09 -0.11 -0.00 -0.01 -0.01 42 1 0.03 -0.02 -0.01 -0.10 0.06 0.02 -0.00 0.00 0.00 43 6 -0.01 0.01 0.01 0.04 -0.05 -0.03 0.00 -0.00 -0.00 44 1 0.01 -0.01 0.00 -0.07 0.08 -0.02 -0.00 0.00 0.00 45 1 -0.00 0.03 -0.01 0.00 -0.17 0.07 -0.00 -0.01 -0.00 46 6 -0.02 -0.01 0.00 0.09 0.05 0.00 0.00 0.00 0.00 47 1 -0.03 -0.03 0.02 0.13 0.11 -0.08 -0.00 0.01 -0.00 48 6 0.01 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.00 -0.00 49 1 0.01 0.01 -0.02 -0.01 -0.00 0.01 0.00 0.00 -0.00 50 1 0.02 -0.01 0.01 -0.05 0.05 -0.03 -0.00 0.01 -0.01 51 6 -0.02 -0.00 -0.00 0.03 -0.01 0.03 0.00 -0.00 0.01 52 1 -0.02 -0.02 -0.02 0.01 0.01 0.11 -0.00 -0.00 0.02 53 6 0.01 0.02 -0.01 -0.05 -0.03 0.03 -0.01 -0.00 0.00 54 6 -0.00 0.00 -0.03 0.02 -0.01 0.09 0.00 -0.00 0.01 55 1 -0.02 0.01 -0.04 0.07 0.01 0.09 0.01 0.00 0.01 56 1 -0.01 0.00 -0.01 0.01 -0.03 0.06 -0.00 -0.01 0.01 57 6 -0.01 0.00 0.01 0.01 0.01 -0.03 -0.00 0.00 -0.00 58 1 0.02 -0.04 -0.01 -0.07 0.08 -0.00 -0.01 0.01 -0.00 59 1 -0.01 0.04 -0.02 0.04 -0.07 0.05 0.00 -0.00 0.00 60 6 0.01 -0.00 0.02 -0.02 -0.01 -0.07 0.00 -0.00 -0.01 61 1 0.01 -0.01 0.05 0.02 -0.02 -0.15 0.01 -0.01 -0.02 62 6 0.00 -0.00 0.01 -0.03 0.02 -0.02 -0.01 0.00 -0.00 63 1 0.02 -0.00 -0.02 -0.10 -0.02 0.09 -0.01 -0.00 0.01 64 1 -0.02 0.02 0.01 0.09 -0.05 -0.03 0.01 -0.01 -0.00 65 6 0.00 -0.01 0.01 -0.01 0.01 -0.04 -0.00 0.00 -0.00 66 1 0.00 0.00 -0.01 0.00 -0.02 -0.01 -0.00 -0.00 -0.00 67 1 0.01 0.00 0.02 -0.05 0.02 -0.05 -0.01 0.01 -0.00 68 6 -0.00 0.01 -0.01 0.02 -0.05 0.03 0.00 -0.01 0.00 69 1 -0.00 0.00 0.02 0.01 0.00 -0.10 0.00 0.00 -0.01 70 1 0.01 0.02 -0.01 -0.04 -0.10 0.06 -0.01 -0.01 0.01 71 6 -0.01 -0.01 -0.01 0.03 0.04 0.03 0.01 0.00 0.00 72 1 -0.02 -0.01 -0.02 0.10 0.05 0.05 0.02 0.01 0.00 73 6 0.03 0.03 0.04 0.01 0.01 0.01 -0.00 -0.00 0.00 74 6 -0.01 0.04 -0.01 -0.00 0.01 -0.01 0.00 0.00 0.00 75 6 -0.00 -0.01 -0.02 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 76 6 -0.00 -0.02 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 77 1 -0.10 0.03 0.24 -0.02 0.01 0.05 -0.00 0.00 -0.00 78 1 0.13 0.01 -0.03 0.03 0.01 -0.01 0.00 0.00 -0.00 79 1 0.31 -0.07 -0.06 0.07 -0.02 -0.02 0.00 -0.00 -0.00 80 1 0.04 0.01 0.11 0.01 0.00 0.02 0.00 -0.00 0.00 81 1 0.18 -0.05 0.09 0.04 -0.02 0.02 -0.00 -0.01 0.00 82 1 -0.00 -0.05 -0.04 0.00 -0.01 -0.01 -0.00 -0.00 0.00 83 1 -0.10 -0.02 -0.08 -0.03 -0.00 -0.02 -0.00 0.00 0.00 84 1 -0.06 0.03 -0.05 -0.02 0.01 -0.01 0.00 0.00 0.00 85 1 -0.02 -0.01 0.02 0.12 -0.04 0.00 0.01 -0.00 0.00 86 6 -0.00 -0.02 -0.01 0.01 0.08 0.03 0.09 -0.08 0.10 87 6 0.01 -0.01 -0.00 -0.02 0.03 0.02 -0.06 -0.07 0.05 88 1 0.04 0.02 0.01 -0.15 -0.07 -0.03 0.32 0.12 -0.07 89 1 -0.05 0.00 0.01 0.20 -0.01 -0.02 -0.23 0.06 -0.08 90 1 0.02 0.02 0.00 -0.07 -0.08 -0.01 -0.35 0.06 -0.02 91 6 -0.01 0.00 -0.01 0.04 -0.02 0.04 -0.05 0.15 -0.01 92 1 -0.01 0.03 -0.00 0.05 -0.12 0.01 -0.02 -0.08 -0.10 93 1 -0.01 0.03 -0.01 0.03 -0.13 0.03 -0.04 -0.12 -0.04 94 1 0.02 -0.02 0.02 -0.07 0.07 -0.07 -0.27 0.36 -0.26 95 6 -0.00 -0.01 0.00 0.01 0.04 -0.01 0.07 -0.05 -0.07 96 1 0.01 0.01 -0.05 -0.05 -0.06 0.18 -0.03 0.10 -0.27 97 1 -0.00 0.01 0.04 0.02 -0.04 -0.17 -0.13 0.03 0.30 98 1 -0.00 0.01 0.02 0.02 -0.06 -0.09 0.03 0.14 -0.31 103 104 105 A A A Frequencies -- 935.8132 939.5728 941.0106 Red. masses -- 1.8038 2.1660 2.1524 Frc consts -- 0.9307 1.1266 1.1230 IR Inten -- 0.5416 5.8502 5.4220 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.03 0.02 0.02 -0.00 -0.00 0.00 2 1 0.00 0.00 -0.00 0.00 0.00 -0.06 -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 -0.00 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 0.00 -0.00 0.02 0.00 -0.02 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 -0.03 -0.02 -0.08 9 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 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 -0.01 0.01 -0.02 12 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 -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 0.02 -0.01 0.01 15 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.03 -0.16 0.10 16 1 0.00 0.01 0.00 -0.00 0.00 0.00 -0.11 -0.31 -0.01 17 1 0.00 0.01 -0.00 0.00 0.00 0.00 -0.09 -0.26 0.03 18 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.05 0.05 0.10 19 1 -0.01 -0.01 -0.00 -0.01 -0.01 -0.00 0.22 0.27 0.10 20 1 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 0.02 -0.12 21 6 0.00 -0.00 -0.00 0.02 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 -0.00 0.00 0.00 25 1 -0.00 -0.00 -0.00 -0.05 0.04 0.00 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 -0.00 -0.00 0.07 -0.07 -0.06 0.00 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 0.00 0.00 -0.00 0.10 -0.07 -0.07 0.00 -0.00 -0.00 34 1 -0.00 0.00 0.00 -0.02 -0.01 0.00 -0.00 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 -0.00 0.00 0.02 0.09 0.12 0.00 -0.00 0.00 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 0.03 -0.00 -0.00 0.00 39 1 -0.00 0.00 0.00 0.03 -0.02 -0.09 0.00 -0.00 -0.00 40 6 -0.00 -0.00 0.00 0.04 -0.02 0.00 0.00 -0.00 -0.00 41 1 -0.00 -0.00 -0.00 -0.00 0.04 0.02 0.00 -0.00 -0.00 42 1 0.00 -0.00 -0.00 0.09 -0.07 -0.07 0.00 -0.00 -0.00 43 6 0.00 -0.00 -0.00 -0.02 0.03 -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 -0.04 0.05 -0.08 -0.00 -0.00 -0.00 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 0.00 -0.09 -0.07 0.11 -0.00 0.00 0.00 48 6 -0.00 -0.00 -0.00 0.05 0.03 -0.05 0.00 0.00 -0.00 49 1 0.00 0.00 -0.00 0.01 0.05 -0.08 -0.00 -0.00 -0.00 50 1 -0.00 0.00 0.00 -0.01 0.14 -0.18 0.00 0.00 -0.00 51 6 0.00 -0.00 0.00 0.00 -0.02 0.08 0.00 0.00 0.00 52 1 0.00 0.00 0.00 -0.08 -0.04 0.28 0.00 0.00 0.00 53 6 -0.00 -0.00 0.00 -0.09 0.00 -0.00 -0.00 -0.00 0.00 54 6 -0.00 0.00 0.00 0.02 -0.04 0.10 0.00 -0.00 0.00 55 1 0.00 -0.00 0.00 0.02 0.03 0.04 -0.00 -0.00 0.00 56 1 -0.00 -0.00 -0.00 -0.10 -0.16 0.21 -0.00 -0.00 0.00 57 6 0.00 0.00 -0.00 -0.03 0.02 -0.02 0.00 -0.00 -0.00 58 1 -0.00 0.00 -0.00 -0.23 0.03 -0.08 -0.00 0.00 -0.00 59 1 -0.00 -0.00 0.00 0.03 -0.00 0.02 0.00 -0.00 0.00 60 6 0.00 0.00 -0.00 0.05 -0.02 -0.09 0.00 -0.00 -0.00 61 1 0.00 -0.00 -0.00 0.16 -0.07 -0.30 0.00 0.00 -0.00 62 6 -0.00 -0.00 0.00 -0.10 0.01 0.00 -0.00 0.00 0.00 63 1 0.00 0.00 -0.00 -0.15 -0.02 0.11 -0.00 0.00 0.00 64 1 -0.00 -0.00 0.00 0.03 -0.09 -0.03 0.00 -0.00 -0.00 65 6 -0.00 0.00 -0.00 -0.05 0.01 -0.06 -0.00 -0.00 -0.00 66 1 -0.00 0.00 0.00 -0.02 -0.02 -0.08 -0.00 0.00 -0.00 67 1 -0.00 0.00 -0.00 -0.12 0.12 -0.01 -0.00 0.00 0.00 68 6 0.00 -0.00 0.00 0.03 -0.04 0.04 -0.00 -0.00 0.00 69 1 -0.00 0.00 -0.00 0.01 0.04 -0.18 0.00 -0.00 -0.00 70 1 -0.00 -0.00 0.00 -0.10 -0.14 0.21 -0.00 -0.00 0.00 71 6 0.00 0.00 0.00 0.11 0.04 0.03 0.00 0.00 0.00 72 1 0.00 0.00 0.00 0.33 0.10 0.07 0.00 0.00 0.00 73 6 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.08 0.17 -0.00 74 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.04 -0.05 -0.05 75 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 76 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 77 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.02 78 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.02 79 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 0.01 -0.00 80 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.01 81 1 0.00 -0.02 0.01 0.00 -0.00 0.00 -0.02 0.53 -0.24 82 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.10 0.09 0.03 83 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.03 -0.01 84 1 0.01 0.01 0.01 0.00 0.00 0.00 -0.32 -0.16 -0.29 85 1 0.00 -0.00 0.00 0.09 -0.02 0.01 -0.00 0.00 -0.00 86 6 0.12 0.02 -0.09 -0.01 -0.01 -0.01 0.01 -0.00 -0.00 87 6 -0.13 -0.05 -0.05 0.01 -0.00 -0.01 -0.01 -0.00 -0.00 88 1 -0.15 0.04 0.13 0.02 0.01 0.01 -0.00 0.00 0.00 89 1 -0.44 -0.05 0.12 -0.03 -0.00 0.01 -0.02 -0.00 0.00 90 1 0.19 0.10 0.06 0.05 0.02 0.00 0.00 0.01 0.00 91 6 0.06 0.02 -0.05 -0.01 -0.01 -0.01 0.00 0.00 -0.00 92 1 0.12 -0.30 0.22 -0.01 0.04 0.00 0.00 -0.01 0.01 93 1 -0.27 0.26 -0.11 -0.00 0.04 -0.00 -0.01 0.01 -0.00 94 1 -0.12 -0.00 0.07 0.04 -0.05 0.04 -0.01 0.01 -0.00 95 6 0.03 0.02 0.14 -0.01 -0.01 0.01 0.00 -0.00 0.00 96 1 -0.20 -0.06 0.38 0.02 0.01 -0.04 -0.01 -0.00 0.01 97 1 -0.16 -0.09 0.14 0.01 0.01 0.02 -0.01 -0.00 0.01 98 1 0.00 -0.04 -0.25 -0.01 0.01 0.05 0.00 0.00 -0.02 106 107 108 A A A Frequencies -- 945.6322 947.5546 951.3048 Red. masses -- 2.3185 2.0616 2.1361 Frc consts -- 1.2215 1.0906 1.1390 IR Inten -- 7.0096 0.6839 1.7816 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.01 2 1 0.00 -0.00 0.00 0.01 0.00 0.00 -0.01 0.02 0.04 3 8 -0.00 -0.00 0.00 0.02 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 -0.00 0.00 -0.00 0.00 0.00 0.01 0.01 -0.02 6 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.08 7 8 0.08 -0.00 -0.05 0.00 0.00 -0.00 0.00 -0.00 -0.00 8 8 -0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 9 6 -0.03 -0.07 0.18 -0.00 -0.00 0.01 0.00 -0.00 0.00 10 1 0.07 -0.10 0.07 0.00 -0.00 0.00 0.00 -0.00 -0.00 11 1 0.16 -0.21 0.32 0.01 -0.01 0.01 0.00 -0.00 0.01 12 6 -0.15 0.06 -0.02 -0.01 0.00 -0.00 -0.00 0.00 0.00 13 1 0.03 0.06 -0.08 0.00 0.00 -0.00 0.00 0.00 -0.00 14 1 -0.28 0.24 -0.24 -0.01 0.01 -0.01 -0.01 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 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 17 1 -0.01 -0.02 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 18 6 0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 19 1 0.01 0.02 0.01 -0.00 -0.00 -0.00 0.01 0.00 0.00 20 1 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.01 21 6 0.00 -0.00 -0.00 0.01 0.03 0.02 -0.00 -0.01 -0.00 22 6 -0.00 -0.00 -0.00 0.01 0.03 0.02 -0.00 -0.01 -0.00 23 6 -0.00 -0.00 -0.00 0.03 0.02 -0.00 0.01 -0.00 -0.00 24 1 0.01 -0.00 -0.01 -0.16 0.09 0.05 0.01 -0.01 0.00 25 1 -0.01 0.01 0.01 0.15 -0.17 -0.07 0.02 -0.02 -0.00 26 6 0.00 0.00 -0.00 -0.05 -0.06 -0.00 0.00 -0.00 0.00 27 6 -0.00 -0.01 0.00 0.08 0.10 0.02 -0.01 0.01 0.00 28 1 -0.01 -0.02 -0.00 0.25 0.31 0.06 -0.01 0.02 0.01 29 6 0.00 0.00 -0.00 -0.10 -0.02 0.01 0.00 -0.01 0.01 30 1 0.01 0.00 -0.00 -0.07 -0.01 -0.02 -0.00 -0.00 0.01 31 1 0.00 0.01 -0.01 -0.11 -0.11 0.12 0.00 -0.03 0.03 32 6 0.00 -0.00 0.00 -0.05 0.07 0.05 -0.01 0.01 0.00 33 1 0.00 -0.01 -0.00 -0.08 0.02 0.03 -0.03 0.02 0.02 34 1 0.01 0.00 -0.01 -0.23 0.11 0.12 -0.00 -0.01 0.01 35 6 -0.00 0.00 0.00 0.10 -0.03 0.01 0.00 -0.00 -0.01 36 1 -0.01 0.01 -0.00 0.27 -0.18 0.07 -0.00 -0.02 -0.04 37 6 0.00 -0.00 -0.00 -0.04 -0.05 -0.00 -0.00 -0.00 0.01 38 1 0.01 0.01 -0.01 -0.22 -0.25 -0.03 -0.01 -0.01 0.01 39 1 -0.01 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.01 40 6 -0.00 0.00 0.00 0.09 -0.03 -0.04 -0.00 0.01 -0.00 41 1 -0.00 0.01 0.01 0.18 -0.22 -0.15 0.01 -0.01 0.00 42 1 -0.01 -0.00 0.00 0.02 -0.07 -0.03 -0.02 0.02 0.02 43 6 -0.00 0.01 0.00 -0.02 -0.10 -0.01 0.01 -0.01 0.00 44 1 0.00 -0.00 -0.00 0.01 -0.11 0.01 0.00 -0.00 0.01 45 1 0.00 0.01 0.00 -0.06 -0.07 -0.14 0.02 -0.01 0.03 46 6 0.00 -0.00 0.00 -0.05 0.10 -0.01 0.00 0.01 -0.01 47 1 0.01 -0.01 0.01 -0.21 0.27 -0.08 0.02 0.02 -0.04 48 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.04 0.05 0.00 49 1 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.05 -0.12 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 -0.00 -0.00 -0.01 -0.01 -0.01 0.00 0.07 0.30 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 -0.01 -0.09 -0.17 0.13 56 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.03 -0.03 -0.04 57 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.04 -0.10 0.04 58 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.10 -0.20 -0.05 59 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.05 60 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.11 0.01 61 1 0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.11 0.26 -0.06 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 0.07 -0.02 -0.09 64 1 0.00 0.00 0.00 -0.00 0.01 0.01 -0.16 -0.24 -0.19 65 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 -0.05 -0.08 66 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.03 -0.02 -0.12 67 1 -0.00 0.00 0.00 -0.01 0.01 0.00 0.15 -0.13 -0.08 68 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.04 0.09 -0.10 69 1 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.09 0.10 -0.31 70 1 0.00 0.00 0.00 -0.00 -0.00 0.01 0.04 0.05 -0.17 71 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 -0.06 0.09 72 1 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.07 -0.21 0.24 73 6 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 74 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 6 -0.06 0.07 -0.13 -0.00 0.00 -0.01 -0.00 0.00 -0.00 76 6 0.09 -0.06 0.07 0.00 -0.00 0.00 0.00 -0.00 0.00 77 1 0.03 0.10 -0.46 0.00 0.00 -0.02 0.00 0.00 -0.01 78 1 -0.06 0.09 -0.25 -0.00 0.00 -0.01 0.00 0.00 -0.01 79 1 0.24 -0.11 0.05 0.01 -0.00 0.00 0.01 -0.00 -0.00 80 1 0.30 -0.14 0.04 0.01 -0.01 0.00 0.00 -0.00 0.00 81 1 -0.00 0.03 -0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 82 1 0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 83 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 84 1 -0.02 -0.01 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 85 1 -0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.04 -0.00 0.08 86 6 0.00 0.00 0.00 -0.01 -0.02 -0.02 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 -0.00 -0.00 -0.00 0.03 0.02 0.02 -0.01 -0.00 -0.00 89 1 0.00 -0.00 -0.00 -0.06 -0.00 0.01 0.01 0.00 -0.00 90 1 -0.00 -0.00 -0.00 0.05 0.03 0.01 -0.01 -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 -0.02 0.05 0.00 0.00 -0.01 0.00 93 1 -0.00 -0.00 -0.00 -0.01 0.05 -0.01 0.00 -0.01 0.00 94 1 -0.00 0.00 -0.00 0.05 -0.05 0.04 -0.01 0.01 -0.01 95 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 -0.00 96 1 -0.00 -0.00 0.00 0.02 0.02 -0.06 -0.00 -0.00 0.01 97 1 -0.00 -0.00 -0.00 0.00 0.01 0.04 -0.00 -0.00 -0.01 98 1 0.00 -0.00 -0.00 -0.01 0.01 0.05 0.00 -0.00 -0.01 109 110 111 A A A Frequencies -- 956.6600 964.3869 970.8256 Red. masses -- 2.2304 1.6134 1.4463 Frc consts -- 1.2026 0.8841 0.8031 IR Inten -- 17.0727 4.6797 2.3112 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.07 0.06 -0.00 -0.00 0.00 0.00 -0.00 -0.00 2 1 0.11 -0.06 0.07 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 8 -0.02 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 0.00 0.00 5 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 6 6 -0.04 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 -0.02 -0.01 -0.00 0.00 0.00 8 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.05 -0.02 0.01 9 6 0.00 0.00 -0.00 -0.06 0.09 -0.01 0.00 -0.00 -0.00 10 1 0.00 0.00 0.00 -0.08 0.05 -0.37 0.00 -0.00 0.01 11 1 0.00 0.00 -0.00 -0.08 -0.22 0.17 0.00 0.00 -0.00 12 6 0.00 -0.00 0.00 -0.02 0.10 -0.08 0.00 -0.00 0.00 13 1 0.00 -0.00 0.00 -0.35 0.09 -0.12 0.01 -0.00 0.00 14 1 0.00 0.00 0.00 0.10 -0.21 -0.08 -0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.09 0.02 -0.02 16 1 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.18 0.29 -0.20 17 1 -0.00 0.01 -0.00 0.00 -0.01 0.00 0.05 -0.31 0.08 18 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.09 -0.06 0.02 19 1 -0.00 0.00 -0.00 0.01 0.01 0.00 0.25 0.03 0.04 20 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.16 -0.23 -0.29 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 -0.10 0.08 0.05 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-0.00 -0.00 -0.00 42 1 0.13 -0.11 -0.13 0.00 0.00 -0.00 0.00 -0.00 -0.00 43 6 -0.02 0.04 -0.07 0.00 0.00 -0.00 -0.00 -0.00 -0.00 44 1 -0.05 0.08 -0.05 -0.00 0.00 0.00 -0.00 0.00 -0.00 45 1 -0.18 -0.04 -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 -0.08 -0.14 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 0.01 -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 0.05 -0.04 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 53 6 0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 54 6 -0.01 0.02 -0.02 0.00 0.00 0.00 0.00 -0.00 0.00 55 1 0.01 -0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 56 1 0.02 0.03 -0.07 0.00 -0.00 -0.00 0.00 0.00 0.00 57 6 0.01 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 -0.00 58 1 0.08 -0.04 0.02 0.00 0.00 0.00 -0.00 0.01 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 0.02 0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 61 1 -0.07 0.06 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 0.03 -0.00 -0.02 -0.00 0.00 0.00 0.00 0.00 0.00 64 1 0.00 -0.01 -0.02 0.00 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 0.07 -0.07 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 68 6 -0.01 0.01 -0.03 -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 0.03 0.05 -0.07 -0.00 0.00 0.00 -0.00 -0.00 0.00 71 6 -0.03 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 72 1 -0.10 -0.04 0.01 -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 0.01 -0.04 74 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.08 0.07 0.02 75 6 0.00 -0.00 0.00 -0.00 -0.05 0.09 0.00 0.00 -0.00 76 6 -0.00 0.00 -0.00 0.10 -0.08 0.03 -0.00 0.00 -0.00 77 1 0.00 -0.00 0.00 -0.10 -0.01 0.35 0.00 -0.00 -0.01 78 1 -0.00 -0.00 0.00 0.18 0.03 -0.26 -0.00 -0.00 0.01 79 1 -0.00 0.00 -0.00 0.43 -0.12 -0.07 -0.01 0.00 0.00 80 1 -0.00 0.00 -0.00 -0.20 0.08 0.16 0.00 -0.00 -0.00 81 1 -0.00 -0.01 0.00 -0.01 0.01 -0.01 -0.15 0.06 -0.07 82 1 0.00 -0.00 0.00 0.00 -0.00 0.01 0.14 -0.21 0.26 83 1 -0.00 0.00 -0.00 0.01 0.00 0.01 0.34 0.12 0.35 84 1 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.18 0.06 -0.13 85 1 0.06 -0.07 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 0.00 -0.00 -0.00 0.00 -0.00 0.01 88 1 0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.01 -0.01 89 1 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.01 90 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.00 91 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 92 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.03 0.02 93 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.03 -0.01 94 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.01 95 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 96 1 0.00 0.00 -0.01 0.00 0.00 -0.00 0.02 -0.01 0.00 97 1 -0.00 0.00 0.01 0.00 0.00 0.00 0.02 0.00 -0.03 98 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.04 112 113 114 A A A Frequencies -- 971.7350 978.8785 989.2749 Red. masses -- 1.1992 2.1667 2.1150 Frc consts -- 0.6672 1.2232 1.2196 IR Inten -- 0.0013 13.9708 4.3321 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 -0.01 -0.11 0.00 -0.00 -0.02 3 8 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.02 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 -0.01 -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 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 16 1 0.02 0.02 -0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 17 1 0.00 -0.03 0.01 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 0.02 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 20 1 -0.01 -0.02 -0.02 -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 -0.01 -0.03 -0.01 22 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 -0.02 23 6 0.00 -0.00 -0.00 0.02 -0.02 -0.00 0.06 -0.04 -0.07 24 1 0.00 -0.00 -0.00 0.05 -0.04 0.01 0.15 -0.14 -0.02 25 1 0.00 -0.00 0.00 0.04 -0.04 0.01 0.16 -0.12 -0.04 26 6 -0.00 0.00 -0.00 -0.01 0.01 0.00 -0.04 0.03 0.08 27 6 -0.00 0.00 0.00 -0.01 0.01 0.00 -0.05 0.04 0.04 28 1 -0.00 -0.00 0.00 -0.03 0.01 0.01 -0.18 0.13 0.19 29 6 0.00 0.00 0.00 0.01 0.01 0.02 0.03 0.09 0.03 30 1 0.00 -0.00 0.00 0.05 -0.02 0.02 0.25 0.08 -0.11 31 1 -0.00 -0.00 0.00 -0.02 -0.02 0.00 -0.14 0.01 -0.16 32 6 0.00 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-0.11 0.09 0.06 -0.07 0.03 51 6 -0.00 0.00 -0.00 -0.08 0.05 -0.02 0.01 0.02 -0.02 52 1 -0.00 -0.00 0.00 -0.11 0.04 0.04 0.06 0.07 -0.07 53 6 -0.00 0.00 -0.00 -0.09 0.05 -0.02 0.03 0.02 -0.01 54 6 -0.00 0.00 0.00 -0.03 0.06 0.09 -0.03 -0.03 -0.03 55 1 0.00 0.00 0.00 0.16 0.01 0.21 -0.08 -0.06 -0.02 56 1 -0.00 -0.00 -0.00 -0.08 -0.14 -0.11 -0.06 -0.06 0.02 57 6 0.00 -0.00 0.00 0.07 -0.05 0.04 -0.02 -0.03 -0.02 58 1 0.01 -0.00 0.00 0.24 -0.08 0.08 -0.06 -0.00 -0.01 59 1 0.01 0.00 0.00 0.23 0.01 0.05 -0.10 -0.05 -0.03 60 6 -0.00 -0.00 -0.00 -0.04 0.02 -0.03 0.04 0.03 0.02 61 1 -0.00 0.00 -0.00 -0.12 0.14 -0.10 0.03 0.03 0.03 62 6 0.00 0.00 -0.00 0.00 0.07 -0.10 -0.03 -0.02 0.00 63 1 -0.00 -0.00 0.00 -0.19 -0.08 0.16 -0.05 -0.06 -0.04 64 1 0.01 -0.00 -0.00 0.31 -0.08 -0.10 -0.04 -0.05 -0.02 65 6 0.00 -0.00 0.00 0.07 -0.06 0.02 0.03 0.03 -0.01 66 1 0.00 -0.00 -0.00 0.19 -0.17 -0.06 0.01 0.00 0.11 67 1 0.01 -0.00 0.00 0.21 -0.18 -0.02 -0.07 -0.03 -0.07 68 6 -0.00 -0.00 -0.00 -0.07 -0.08 -0.02 0.03 -0.01 0.03 69 1 0.00 -0.01 -0.00 0.08 -0.25 -0.03 -0.06 0.07 0.08 70 1 0.00 0.00 0.00 0.03 0.13 0.09 -0.03 -0.09 0.03 71 6 -0.00 0.00 0.00 -0.03 0.05 -0.00 0.01 0.00 -0.02 72 1 -0.00 0.00 -0.00 -0.11 0.13 -0.11 0.04 0.05 -0.05 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 0.01 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 -0.01 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 82 1 0.01 -0.02 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 83 1 0.03 0.01 0.03 0.00 0.00 0.01 -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 0.00 -0.00 0.00 0.09 -0.07 0.06 -0.02 -0.01 0.02 86 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 87 6 -0.01 0.04 -0.06 0.00 -0.00 0.00 -0.00 0.01 0.01 88 1 -0.35 -0.09 0.13 0.02 0.01 -0.00 -0.03 -0.01 -0.01 89 1 0.03 -0.09 0.14 -0.02 0.00 -0.00 0.05 -0.00 -0.01 90 1 0.38 -0.03 0.05 -0.01 0.01 -0.00 -0.02 -0.02 -0.00 91 6 -0.06 -0.01 0.05 -0.00 -0.00 -0.01 0.01 0.00 0.01 92 1 -0.11 0.29 -0.24 0.00 -0.00 0.01 0.01 -0.03 -0.00 93 1 0.28 -0.25 0.10 -0.01 0.02 -0.01 0.01 -0.03 0.00 94 1 0.13 0.02 -0.10 0.01 -0.01 0.01 -0.03 0.03 -0.03 95 6 0.07 -0.03 0.01 -0.00 -0.00 0.00 0.01 0.01 -0.00 96 1 -0.15 0.06 -0.04 0.01 0.00 -0.01 -0.02 -0.01 0.04 97 1 -0.21 -0.03 0.33 0.01 0.00 -0.01 -0.00 -0.01 -0.03 98 1 0.01 0.11 -0.37 -0.00 -0.00 0.02 0.01 -0.01 -0.03 115 116 117 A A A Frequencies -- 990.6703 992.4494 997.0986 Red. masses -- 2.1139 2.1650 2.3685 Frc consts -- 1.2224 1.2564 1.3874 IR Inten -- 2.0227 0.7189 13.4903 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.01 -0.02 -0.01 0.08 -0.06 0.05 2 1 -0.00 -0.03 -0.00 0.02 -0.01 -0.01 0.10 -0.06 0.05 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 -0.05 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 0.03 0.02 -0.02 0.01 -0.01 22 6 0.00 0.01 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0.03 -0.08 41 1 0.01 0.09 0.09 -0.02 -0.01 -0.08 0.23 -0.09 0.04 42 1 -0.06 0.06 0.06 0.22 0.06 0.04 -0.14 -0.23 -0.13 43 6 0.04 0.02 -0.01 -0.03 0.03 0.08 0.04 -0.06 0.04 44 1 -0.00 0.11 0.05 0.16 -0.12 0.15 0.10 -0.02 0.19 45 1 -0.00 -0.07 0.05 0.09 0.20 0.06 0.05 -0.07 0.08 46 6 0.00 -0.02 -0.03 -0.08 -0.02 -0.02 -0.02 0.04 0.04 47 1 0.04 -0.03 -0.05 -0.26 0.05 0.04 -0.15 0.11 0.06 48 6 0.01 0.02 0.09 -0.00 0.01 0.01 -0.01 0.04 0.02 49 1 -0.15 -0.13 0.15 -0.04 0.00 -0.00 -0.13 0.02 -0.02 50 1 0.19 -0.19 0.07 0.02 -0.01 -0.02 0.06 -0.02 -0.06 51 6 -0.01 0.05 -0.04 0.01 -0.01 0.00 0.03 -0.02 0.01 52 1 0.09 0.14 -0.12 0.01 -0.01 0.01 0.02 -0.02 0.02 53 6 0.05 0.07 -0.02 0.00 0.00 0.01 0.02 0.01 0.03 54 6 -0.08 -0.05 -0.03 -0.00 0.00 -0.01 -0.01 0.02 -0.04 55 1 -0.12 -0.16 0.04 0.02 0.01 -0.00 0.05 0.05 -0.04 56 1 -0.17 -0.17 0.00 0.01 0.02 -0.03 0.02 0.04 -0.09 57 6 -0.04 -0.08 -0.03 -0.01 0.00 0.01 -0.03 0.01 0.02 58 1 -0.11 -0.03 -0.02 -0.00 -0.02 -0.01 -0.01 -0.06 -0.03 59 1 -0.16 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-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 -0.00 -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 -0.04 0.03 0.02 -0.01 0.00 0.10 -0.08 0.03 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 0.00 -0.01 -0.01 0.00 -0.00 -0.00 88 1 0.01 0.01 0.01 0.03 0.02 0.01 0.01 0.00 0.00 89 1 -0.02 -0.00 0.00 -0.05 -0.00 0.01 -0.01 0.00 0.00 90 1 0.01 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 0.01 -0.00 -0.00 0.03 -0.00 0.00 -0.01 0.00 94 1 0.01 -0.02 0.01 0.03 -0.04 0.03 -0.01 0.01 -0.01 95 6 -0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 96 1 0.01 0.01 -0.02 0.02 0.01 -0.05 0.00 0.00 -0.00 97 1 -0.00 0.00 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 -- 999.9189 1041.4279 1048.8662 Red. masses -- 2.3346 1.9082 2.0641 Frc consts -- 1.3753 1.2194 1.3379 IR Inten -- 3.4046 3.1053 6.9991 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.01 0.02 -0.00 -0.00 -0.01 0.01 0.00 2 1 -0.05 0.03 -0.08 -0.01 0.00 0.11 -0.00 0.00 -0.01 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 0.01 -0.00 -0.00 0.00 -0.00 6 6 0.03 0.00 -0.07 0.01 -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 -0.01 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 -0.00 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 0.04 -0.10 0.05 16 1 0.00 0.00 0.00 0.00 0.01 -0.00 -0.17 -0.35 0.10 17 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.05 0.10 -0.02 18 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.03 -0.12 -0.05 19 1 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.06 -0.24 -0.05 20 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.04 -0.05 -0.01 21 6 0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 -0.01 -0.00 22 6 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.01 23 6 0.01 0.01 -0.05 -0.01 0.00 0.01 -0.02 0.02 -0.01 24 1 -0.02 0.01 -0.03 0.00 0.00 0.00 -0.02 0.01 -0.00 25 1 -0.01 0.02 -0.06 -0.01 0.01 0.01 -0.05 0.05 -0.02 26 6 0.02 -0.01 0.03 0.01 -0.00 0.00 0.01 -0.01 0.04 27 6 0.02 -0.02 0.05 -0.00 0.00 -0.01 0.02 -0.03 -0.02 28 1 -0.01 -0.00 0.07 -0.00 0.01 -0.01 0.01 -0.02 -0.01 29 6 -0.03 0.02 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.01 30 1 0.01 0.05 -0.07 0.01 -0.01 0.01 0.00 -0.07 0.07 31 1 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-0.10 -0.01 0.08 -0.09 0.00 -0.00 0.00 50 1 0.13 0.03 -0.21 -0.07 0.17 -0.17 -0.00 0.00 0.00 51 6 0.03 -0.06 0.05 -0.08 -0.02 0.10 -0.00 0.00 0.00 52 1 -0.04 -0.11 0.16 -0.08 -0.02 0.10 -0.00 -0.00 0.00 53 6 -0.00 0.02 0.07 0.10 -0.06 0.01 -0.00 0.00 0.00 54 6 -0.04 0.08 -0.05 -0.06 -0.02 0.02 -0.00 -0.00 0.00 55 1 0.21 0.14 0.00 -0.13 -0.26 0.19 -0.00 -0.00 0.00 56 1 0.04 0.06 -0.24 0.06 0.06 -0.14 -0.00 -0.00 0.00 57 6 -0.04 0.04 0.07 0.05 -0.01 0.01 0.00 -0.00 -0.00 58 1 0.00 -0.17 -0.06 -0.21 0.02 -0.05 -0.00 0.00 -0.00 59 1 -0.07 0.21 -0.09 0.36 -0.03 0.15 0.00 -0.00 0.00 60 6 -0.03 -0.06 0.05 0.01 0.04 -0.05 0.00 0.00 -0.00 61 1 -0.03 -0.13 0.26 0.01 0.04 -0.06 0.00 -0.00 -0.00 62 6 0.05 -0.06 -0.05 -0.00 -0.00 0.02 -0.00 0.00 0.00 63 1 -0.00 -0.22 -0.21 0.04 0.01 -0.07 0.00 0.00 0.00 64 1 -0.01 -0.04 -0.06 -0.07 0.07 0.05 0.00 0.00 0.00 65 6 0.00 -0.03 -0.08 0.07 -0.05 -0.01 0.00 0.00 0.00 66 1 0.12 -0.17 -0.09 0.28 -0.29 -0.07 -0.00 0.00 0.00 67 1 -0.00 -0.04 -0.09 -0.09 0.06 0.02 -0.00 -0.00 -0.00 68 6 0.03 -0.11 0.00 -0.05 0.01 0.05 0.00 0.00 0.00 69 1 0.01 -0.05 -0.09 -0.11 -0.03 0.44 -0.00 0.00 0.00 70 1 0.04 -0.17 -0.12 0.07 0.07 -0.15 0.00 -0.00 -0.00 71 6 -0.03 0.12 0.07 -0.02 0.04 -0.07 -0.00 -0.00 -0.00 72 1 -0.01 0.17 0.03 -0.01 0.05 -0.07 0.00 -0.00 0.00 73 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.08 0.07 -0.11 74 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.10 0.05 0.12 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 -0.01 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 -0.01 0.00 -0.20 0.23 -0.21 82 1 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.11 0.34 -0.17 83 1 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.15 0.15 0.09 84 1 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.37 0.09 0.29 85 1 -0.02 0.05 -0.11 -0.08 0.06 -0.05 -0.01 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 0.01 0.01 88 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.01 89 1 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.04 0.00 -0.01 90 1 -0.01 -0.00 -0.00 0.01 0.00 0.00 -0.04 -0.02 -0.00 91 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 92 1 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.01 0.02 0.00 93 1 -0.00 0.00 -0.00 0.00 -0.02 0.00 -0.01 0.03 -0.00 94 1 0.00 -0.00 0.00 -0.01 0.02 -0.01 0.01 -0.02 0.02 95 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.00 96 1 -0.00 -0.00 0.01 0.00 -0.00 0.00 -0.01 -0.00 0.02 97 1 0.00 -0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.00 98 1 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.03 121 122 123 A A A Frequencies -- 1049.1281 1050.8248 1051.8403 Red. masses -- 1.9125 1.8346 1.6047 Frc consts -- 1.2403 1.1936 1.0460 IR Inten -- 2.5357 0.1600 0.5713 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 2 1 -0.01 0.02 -0.03 -0.00 0.00 0.02 0.00 0.00 0.01 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 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 6 6 0.01 -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 -0.02 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 0.01 -0.01 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 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.01 0.00 -0.00 15 6 -0.01 0.03 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 16 1 0.05 0.10 -0.03 -0.00 -0.00 0.00 -0.01 -0.01 0.00 17 1 0.01 -0.03 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 18 6 0.01 0.04 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 19 1 0.02 0.07 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 20 1 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 21 6 0.00 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0.01 0.01 -0.00 0.02 0.00 -0.01 40 6 0.02 -0.05 -0.04 0.00 -0.00 -0.01 -0.01 0.00 0.02 41 1 0.08 -0.34 -0.30 0.00 0.02 0.02 -0.04 -0.04 -0.08 42 1 -0.03 0.17 0.14 -0.00 -0.03 -0.02 0.04 0.11 0.07 43 6 0.04 0.02 0.09 -0.00 -0.00 -0.01 0.03 0.01 0.05 44 1 0.21 -0.01 0.29 0.00 0.00 0.01 -0.06 0.00 -0.09 45 1 0.01 0.06 -0.02 -0.02 -0.01 -0.03 0.17 0.02 0.28 46 6 -0.05 0.06 -0.05 -0.00 -0.00 0.01 0.02 0.04 -0.06 47 1 -0.05 0.06 -0.05 -0.00 -0.01 0.01 0.02 0.04 -0.06 48 6 0.00 -0.00 0.00 0.01 0.03 -0.00 0.00 0.00 0.00 49 1 -0.00 -0.00 -0.00 -0.14 0.10 -0.13 -0.01 0.01 -0.01 50 1 0.01 -0.01 0.01 0.12 -0.13 0.06 0.01 -0.01 0.00 51 6 0.00 -0.00 -0.01 -0.05 -0.09 -0.05 -0.00 -0.00 -0.00 52 1 0.00 -0.00 -0.00 -0.05 -0.09 -0.06 -0.00 -0.00 -0.00 53 6 -0.01 0.00 -0.00 0.01 -0.02 -0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 55 1 0.00 0.00 -0.00 -0.20 -0.17 0.04 -0.00 -0.00 0.00 56 1 0.00 0.01 0.00 0.15 0.21 -0.03 0.00 0.00 -0.00 57 6 0.00 0.00 0.00 0.11 0.00 0.03 0.00 0.00 0.00 58 1 0.02 0.00 0.01 0.38 0.04 0.14 0.02 -0.00 0.00 59 1 -0.02 -0.00 -0.01 -0.00 -0.02 0.01 0.00 0.00 -0.00 60 6 -0.00 0.00 0.00 -0.07 0.09 0.03 -0.00 0.00 0.00 61 1 0.00 -0.00 0.00 -0.08 0.09 0.03 -0.00 0.00 0.00 62 6 -0.00 -0.00 -0.00 -0.03 -0.09 -0.06 -0.00 -0.00 -0.00 63 1 -0.01 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 64 1 0.00 -0.01 -0.01 -0.12 -0.30 -0.23 -0.00 -0.01 -0.01 65 6 -0.01 0.00 0.00 -0.06 0.06 0.03 -0.00 0.00 0.00 66 1 -0.01 0.01 0.00 0.07 -0.07 -0.03 0.00 -0.00 -0.00 67 1 -0.01 0.01 0.01 -0.30 0.32 0.13 -0.01 0.01 0.00 68 6 -0.00 -0.00 0.00 -0.03 0.00 0.01 -0.00 -0.00 -0.00 69 1 0.01 -0.00 -0.02 0.09 -0.09 -0.14 0.00 -0.00 -0.01 70 1 -0.00 0.00 0.01 -0.04 0.10 0.22 -0.00 0.00 0.01 71 6 0.01 -0.00 0.00 0.11 0.02 0.02 0.00 0.00 0.00 72 1 0.01 -0.00 0.00 0.12 0.01 0.02 0.00 0.00 0.00 73 6 0.02 -0.02 0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 74 6 -0.03 -0.02 -0.04 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 0.00 78 1 -0.01 -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 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 81 1 0.06 -0.07 0.06 -0.00 0.00 -0.00 -0.01 0.01 -0.01 82 1 0.03 -0.10 0.05 -0.00 0.00 -0.00 -0.00 0.01 -0.00 83 1 -0.04 -0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 84 1 -0.11 -0.03 -0.08 0.00 0.00 0.00 0.01 0.00 0.01 85 1 -0.03 0.02 -0.01 -0.01 0.01 -0.01 0.00 -0.00 0.00 86 6 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.04 0.03 -0.03 87 6 -0.01 0.01 0.01 -0.00 0.00 -0.00 0.02 -0.02 -0.06 88 1 -0.03 -0.02 -0.02 -0.02 -0.01 0.00 0.01 0.05 0.09 89 1 0.08 0.00 -0.02 0.01 -0.00 0.00 -0.22 -0.02 0.07 90 1 -0.06 -0.03 -0.01 0.01 -0.00 0.00 0.25 0.10 0.03 91 6 -0.00 0.00 -0.01 0.01 0.00 0.00 0.04 0.03 0.07 92 1 -0.00 0.01 0.01 0.01 -0.02 0.00 0.07 -0.22 -0.04 93 1 -0.01 0.02 -0.00 -0.00 -0.01 -0.00 0.04 -0.27 0.03 94 1 0.01 -0.01 0.01 -0.02 0.02 -0.01 -0.19 0.24 -0.19 95 6 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.05 -0.02 -0.00 96 1 -0.02 -0.01 0.03 0.01 0.01 -0.02 0.09 0.02 -0.12 97 1 -0.01 -0.01 -0.00 0.00 0.01 0.01 0.08 0.05 -0.04 98 1 0.01 -0.00 -0.04 -0.00 0.01 0.02 -0.03 0.00 0.23 124 125 126 A A A Frequencies -- 1052.1046 1053.3250 1056.5076 Red. masses -- 1.5702 1.3922 1.9219 Frc consts -- 1.0240 0.9101 1.2639 IR Inten -- 0.6478 0.3650 3.5447 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 1 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 8 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 4 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 0.04 0.00 0.03 8 8 0.00 -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 -0.01 -0.12 10 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.15 11 1 -0.00 0.00 -0.01 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0.00 -0.00 -0.00 -0.00 0.00 0.00 67 1 -0.03 0.02 0.01 -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 0.01 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.01 71 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 72 1 0.00 0.00 0.00 0.01 -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 -0.01 -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 -0.07 0.01 0.14 76 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.15 -0.02 -0.05 77 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.05 -0.06 0.19 78 1 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.18 -0.05 0.45 79 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.16 -0.13 0.02 80 1 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.43 -0.16 -0.15 81 1 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.01 -0.01 0.00 82 1 0.00 -0.01 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 -0.01 -0.00 -0.01 0.00 -0.00 0.00 0.01 0.01 0.00 85 1 0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 86 6 0.04 -0.03 0.03 -0.05 -0.02 0.05 -0.00 -0.00 -0.00 87 6 -0.02 0.02 0.06 0.04 -0.09 -0.03 0.00 -0.00 -0.00 88 1 0.02 -0.04 -0.09 0.37 0.17 0.06 0.00 0.00 0.00 89 1 0.20 0.03 -0.08 -0.42 0.02 0.03 -0.01 -0.00 0.00 90 1 -0.26 -0.09 -0.03 0.09 0.19 0.02 0.01 0.00 0.00 91 6 -0.05 -0.03 -0.08 -0.05 -0.01 0.03 0.00 -0.00 -0.00 92 1 -0.09 0.27 0.04 -0.09 0.21 -0.14 0.00 0.00 0.00 93 1 -0.03 0.30 -0.03 0.16 -0.12 0.07 -0.00 0.00 -0.00 94 1 0.23 -0.28 0.22 0.09 -0.02 -0.02 0.00 -0.00 0.00 95 6 0.05 0.02 0.00 0.02 0.11 -0.02 -0.00 -0.00 -0.00 96 1 -0.10 -0.02 0.14 -0.12 -0.13 0.43 0.00 0.00 -0.01 97 1 -0.09 -0.05 0.03 0.02 -0.10 -0.39 0.00 0.00 0.01 98 1 0.03 -0.01 -0.26 0.05 -0.17 -0.20 -0.00 0.00 0.01 127 128 129 A A A Frequencies -- 1058.0289 1059.2678 1060.8033 Red. masses -- 1.9101 1.9258 6.9497 Frc consts -- 1.2598 1.2731 4.6077 IR Inten -- 1.4556 1.2558 115.1693 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.03 0.00 -0.01 -0.02 0.00 0.00 0.00 2 1 0.02 -0.00 0.05 0.00 0.01 0.04 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 0.01 -0.00 0.00 0.01 -0.01 -0.00 0.00 -0.00 6 6 -0.00 -0.01 0.01 0.00 -0.01 0.03 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.01 -0.00 -0.01 -0.28 0.04 0.25 8 8 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.01 0.01 9 6 -0.00 -0.00 -0.01 -0.01 0.00 0.00 0.38 -0.01 -0.01 10 1 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.24 0.01 0.13 11 1 -0.01 0.01 -0.02 -0.00 -0.00 0.00 0.12 0.04 -0.10 12 6 -0.01 0.00 0.00 -0.00 0.00 0.01 0.03 -0.05 -0.36 13 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.10 -0.03 -0.23 14 1 -0.01 0.01 -0.01 -0.00 0.00 0.00 0.10 -0.06 -0.06 15 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -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 -0.01 18 6 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.01 0.02 -0.01 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 -0.02 -0.02 -0.00 0.01 0.01 -0.00 -0.00 -0.00 22 6 -0.01 -0.03 -0.02 0.00 0.01 0.01 -0.00 -0.00 -0.00 23 6 0.02 -0.01 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 24 1 0.25 -0.22 0.07 -0.10 0.08 -0.02 -0.00 0.00 -0.00 25 1 -0.22 0.22 -0.07 0.08 -0.08 0.03 0.00 -0.00 0.00 26 6 0.06 0.10 0.00 -0.01 -0.05 -0.00 -0.00 -0.00 0.00 27 6 -0.04 -0.04 0.01 0.01 0.02 -0.01 0.00 -0.00 -0.00 28 1 -0.03 -0.06 -0.01 0.00 0.03 -0.00 -0.00 0.00 0.00 29 6 -0.01 0.05 -0.02 0.01 -0.02 0.00 0.00 0.00 -0.00 30 1 0.11 0.14 -0.18 -0.04 -0.05 0.07 -0.00 -0.00 0.00 31 1 -0.09 -0.10 0.03 0.04 0.05 -0.02 0.00 0.01 -0.01 32 6 -0.09 -0.02 0.06 0.03 0.01 -0.02 0.00 0.00 -0.00 33 1 -0.22 -0.01 0.14 0.09 0.01 -0.06 0.00 0.00 -0.00 34 1 -0.04 -0.02 0.03 0.00 0.01 -0.01 -0.00 -0.00 0.00 35 6 0.06 -0.07 -0.05 -0.03 0.02 0.03 0.00 0.00 0.00 36 1 0.03 -0.03 -0.04 -0.02 0.01 0.03 0.00 -0.00 0.01 37 6 0.03 0.05 0.01 -0.01 -0.02 -0.01 -0.00 -0.00 -0.00 38 1 -0.14 -0.17 0.01 0.05 0.05 -0.01 -0.00 -0.01 0.00 39 1 0.28 0.30 0.03 -0.11 -0.12 -0.01 -0.00 -0.00 -0.00 40 6 0.02 -0.07 -0.06 -0.01 0.03 0.02 -0.00 0.00 0.00 41 1 -0.01 0.05 0.04 -0.01 -0.01 -0.01 0.00 -0.00 0.00 42 1 0.07 -0.26 -0.23 -0.03 0.10 0.08 0.00 0.01 0.00 43 6 0.04 0.01 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 44 1 0.04 0.11 0.14 -0.02 -0.04 -0.06 -0.00 -0.00 -0.00 45 1 -0.05 -0.10 -0.01 0.03 0.03 0.02 0.00 0.00 0.00 46 6 -0.08 0.01 0.03 0.04 0.00 -0.01 0.00 0.00 -0.00 47 1 -0.06 -0.01 0.03 0.03 0.01 -0.01 0.01 -0.00 -0.00 48 6 0.01 -0.01 0.00 0.01 -0.02 -0.00 0.00 -0.00 -0.00 49 1 0.06 -0.10 0.09 0.14 -0.23 0.22 0.01 -0.02 0.02 50 1 -0.05 0.09 -0.09 -0.14 0.23 -0.23 -0.01 0.02 -0.02 51 6 0.00 0.03 0.01 0.00 0.06 0.02 0.00 0.01 0.00 52 1 0.00 0.04 0.01 0.00 0.08 0.04 0.00 0.01 0.00 53 6 -0.02 -0.04 -0.02 -0.05 -0.10 -0.05 -0.00 -0.01 -0.00 54 6 0.03 0.03 -0.01 0.06 0.08 -0.04 0.01 0.01 -0.00 55 1 0.02 0.02 -0.01 0.03 0.02 -0.01 -0.00 -0.00 -0.00 56 1 0.06 0.07 -0.04 0.16 0.19 -0.09 0.01 0.02 -0.01 57 6 -0.02 -0.01 -0.02 -0.03 -0.01 -0.04 -0.00 -0.00 -0.00 58 1 0.01 0.03 0.02 0.07 0.09 0.06 0.01 0.01 0.01 59 1 -0.10 -0.04 -0.02 -0.23 -0.11 -0.04 -0.02 -0.01 -0.00 60 6 0.01 -0.01 0.04 0.00 -0.02 0.10 -0.00 -0.00 0.01 61 1 0.01 -0.00 0.02 -0.00 0.01 0.05 -0.00 0.00 0.00 62 6 -0.01 -0.01 -0.01 -0.03 -0.04 -0.04 -0.00 -0.00 -0.00 63 1 -0.06 -0.12 -0.08 -0.13 -0.31 -0.23 -0.01 -0.03 -0.02 64 1 0.04 0.08 0.06 0.07 0.16 0.13 0.01 0.01 0.01 65 6 0.01 -0.02 0.01 0.01 -0.05 0.02 0.00 -0.00 0.00 66 1 0.03 -0.02 -0.05 0.09 -0.08 -0.14 0.01 -0.01 -0.01 67 1 0.03 0.01 0.03 0.04 0.08 0.11 0.00 0.01 0.01 68 6 -0.01 0.01 0.03 -0.04 0.03 0.09 -0.00 0.00 0.01 69 1 0.01 0.01 -0.02 0.02 0.01 -0.06 0.00 0.00 -0.00 70 1 -0.05 0.01 0.12 -0.11 0.04 0.30 -0.01 0.00 0.02 71 6 0.01 0.02 -0.03 0.05 0.05 -0.07 0.00 0.00 -0.01 72 1 0.02 0.00 -0.01 0.06 0.01 -0.03 0.01 0.00 -0.00 73 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 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 0.01 0.00 -0.00 0.00 -0.16 0.01 -0.10 76 6 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.09 -0.00 0.16 77 1 -0.00 -0.00 0.01 0.01 -0.00 0.00 -0.25 0.23 -0.14 78 1 -0.01 -0.00 0.02 -0.00 -0.00 0.00 0.15 0.08 -0.11 79 1 0.01 -0.01 -0.00 -0.00 0.00 -0.01 0.10 -0.16 0.29 80 1 0.02 -0.01 -0.01 -0.00 0.00 0.00 0.10 -0.12 -0.08 81 1 -0.00 -0.01 0.00 -0.01 -0.01 0.00 0.02 0.01 -0.00 82 1 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.01 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 0.03 -0.01 0.01 -0.02 0.06 -0.03 0.00 0.00 0.00 86 6 0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 87 6 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 88 1 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 89 1 0.04 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 90 1 -0.03 -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 0.00 -0.01 -0.00 0.01 0.01 0.00 -0.00 0.00 93 1 0.01 -0.02 0.00 -0.00 0.02 -0.00 -0.00 -0.00 -0.00 94 1 -0.01 0.02 -0.01 0.01 -0.01 0.01 -0.00 0.00 -0.00 95 6 0.01 0.02 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 96 1 -0.03 -0.02 0.08 0.01 0.01 -0.03 0.00 0.00 -0.00 97 1 -0.01 -0.02 -0.05 0.00 0.01 0.02 -0.00 0.00 0.00 98 1 0.01 -0.02 -0.05 -0.00 0.01 0.01 0.00 0.00 -0.00 130 131 132 A A A Frequencies -- 1063.5046 1076.9493 1109.1742 Red. masses -- 5.9845 3.7761 1.9130 Frc consts -- 3.9880 2.5803 1.3866 IR Inten -- 125.4612 46.9645 5.2480 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.05 -0.12 -0.17 0.01 0.02 0.02 2 1 0.00 -0.01 0.00 -0.18 -0.03 -0.10 0.01 0.04 0.19 3 8 -0.00 0.00 0.00 -0.04 -0.01 0.04 -0.00 -0.00 -0.00 4 3 -0.00 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 -0.00 0.00 0.02 0.00 6 6 -0.00 0.00 0.00 0.04 0.00 0.02 0.03 -0.03 -0.04 7 8 0.02 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 8 8 0.19 -0.07 0.29 -0.00 0.00 -0.00 0.00 -0.00 0.00 9 6 -0.02 -0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.00 10 1 -0.01 0.00 0.02 -0.00 -0.00 -0.01 0.00 -0.00 0.00 11 1 -0.02 0.03 -0.03 0.00 -0.01 0.01 -0.00 0.00 -0.00 12 6 -0.02 0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 13 1 0.02 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 14 1 -0.04 0.03 -0.02 0.01 -0.01 0.00 -0.00 0.00 0.00 15 6 -0.14 -0.17 -0.28 0.00 0.00 0.00 -0.00 -0.00 -0.00 16 1 -0.11 -0.10 -0.10 0.00 0.00 0.00 -0.00 -0.00 -0.00 17 1 -0.08 -0.15 -0.18 0.00 -0.00 0.00 -0.00 -0.00 -0.00 18 6 -0.15 0.25 -0.14 0.00 -0.00 0.00 -0.00 0.00 -0.00 19 1 -0.11 -0.17 -0.09 0.00 -0.00 0.00 -0.00 0.00 -0.00 20 1 -0.08 0.17 0.04 0.00 0.00 0.01 -0.00 -0.00 -0.00 21 6 0.00 0.00 0.00 0.03 0.09 0.08 -0.01 -0.01 -0.02 22 6 0.00 0.00 0.00 0.04 0.12 0.07 -0.01 -0.02 -0.01 23 6 0.00 -0.00 0.00 -0.00 0.04 0.05 -0.01 -0.01 0.00 24 1 0.01 -0.01 0.01 0.04 -0.07 0.13 -0.01 0.02 -0.03 25 1 -0.01 0.01 -0.00 -0.17 0.11 -0.10 -0.01 0.01 0.03 26 6 0.01 0.00 -0.00 0.18 -0.10 -0.05 0.02 -0.01 -0.00 27 6 -0.00 0.00 -0.00 -0.07 0.02 -0.12 0.00 0.01 -0.01 28 1 -0.00 0.00 -0.00 -0.14 -0.01 -0.10 0.04 0.02 -0.03 29 6 0.00 0.00 0.00 0.06 0.04 0.04 0.01 0.00 0.00 30 1 0.01 0.01 -0.01 0.15 -0.00 0.01 0.01 -0.00 0.01 31 1 -0.00 -0.00 0.00 -0.05 -0.03 -0.06 0.01 0.01 -0.01 32 6 -0.00 0.00 0.00 -0.00 0.07 0.04 -0.01 0.01 -0.01 33 1 -0.01 0.00 0.00 -0.22 -0.05 0.10 -0.02 0.03 0.02 34 1 -0.00 0.00 0.00 0.04 0.11 -0.04 -0.01 -0.02 0.02 35 6 -0.00 -0.01 0.00 -0.10 -0.10 0.02 -0.00 -0.01 0.01 36 1 -0.00 -0.00 0.00 -0.12 -0.13 -0.03 0.03 -0.04 0.04 37 6 0.00 0.00 -0.00 0.05 0.00 -0.06 -0.01 0.01 -0.01 38 1 -0.00 -0.01 -0.00 -0.03 -0.05 -0.12 -0.01 -0.02 0.03 39 1 0.01 0.01 -0.00 0.08 0.14 0.01 0.00 -0.02 -0.03 40 6 -0.00 -0.00 -0.00 -0.09 -0.03 -0.04 -0.00 -0.00 0.00 41 1 -0.00 0.01 0.01 -0.09 0.05 0.05 -0.00 0.02 0.02 42 1 -0.00 -0.01 -0.01 -0.08 0.07 0.03 -0.00 0.01 0.01 43 6 0.00 -0.00 -0.00 0.03 -0.07 0.02 -0.01 -0.01 0.01 44 1 -0.00 0.00 0.00 0.05 0.00 0.13 -0.00 -0.04 -0.02 45 1 -0.00 -0.01 0.00 -0.03 -0.10 -0.04 0.00 0.03 -0.02 46 6 0.00 0.00 0.00 0.03 0.11 0.11 0.02 0.00 0.00 47 1 0.00 0.00 0.00 0.15 0.06 0.08 0.06 -0.02 -0.01 48 6 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.04 0.05 0.00 49 1 0.01 -0.02 0.02 -0.02 0.02 -0.02 -0.14 0.04 -0.07 50 1 -0.01 0.02 -0.02 0.02 -0.02 0.01 0.11 -0.00 -0.10 51 6 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.09 0.01 -0.04 52 1 0.00 0.01 0.00 0.00 -0.01 -0.00 -0.17 -0.13 -0.07 53 6 -0.00 -0.01 -0.00 -0.01 0.02 -0.00 -0.00 -0.09 0.08 54 6 0.00 0.00 -0.00 -0.01 0.00 0.01 -0.06 0.07 -0.01 55 1 -0.01 -0.01 0.00 0.04 0.02 0.02 0.19 0.06 0.10 56 1 0.01 0.02 -0.01 -0.03 -0.04 0.00 0.01 0.02 -0.23 57 6 -0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.01 -0.05 -0.00 58 1 0.00 0.01 0.01 0.01 -0.02 -0.01 -0.08 -0.05 -0.02 59 1 -0.01 -0.01 0.00 -0.02 0.02 -0.02 -0.04 -0.05 -0.01 60 6 -0.00 0.00 0.01 0.00 -0.01 -0.01 0.10 -0.01 0.03 61 1 -0.00 0.00 0.00 0.02 -0.03 -0.02 0.27 -0.24 0.12 62 6 -0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.05 0.07 -0.03 63 1 -0.01 -0.02 -0.02 -0.00 0.02 0.03 -0.15 0.03 0.18 64 1 0.00 0.01 0.01 0.02 -0.02 -0.02 0.21 0.06 0.05 65 6 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.03 0.06 0.02 66 1 0.01 -0.01 -0.01 -0.04 0.03 0.00 -0.08 0.11 0.20 67 1 -0.00 0.01 0.01 0.01 -0.00 -0.00 -0.14 0.03 -0.04 68 6 -0.00 0.00 0.01 -0.00 -0.01 -0.01 -0.03 0.02 -0.02 69 1 -0.00 0.00 0.00 0.02 -0.03 -0.03 0.11 -0.08 -0.20 70 1 -0.01 0.00 0.02 0.01 0.00 -0.01 0.04 0.07 -0.09 71 6 0.00 0.00 -0.01 0.00 -0.00 0.02 0.03 -0.09 0.01 72 1 0.00 -0.00 -0.00 0.02 0.01 0.02 0.03 -0.35 0.23 73 6 0.01 0.17 0.06 -0.00 -0.00 -0.00 0.00 0.00 0.00 74 6 0.04 -0.15 0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 75 6 -0.00 0.00 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 76 6 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 77 1 0.00 -0.01 0.03 -0.00 0.00 -0.01 -0.00 0.00 0.00 78 1 -0.03 -0.01 0.06 0.01 0.00 -0.02 -0.00 -0.00 0.00 79 1 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 80 1 0.05 -0.01 -0.02 -0.02 0.01 0.00 0.00 -0.00 -0.00 81 1 0.26 0.36 -0.09 -0.01 -0.00 -0.00 -0.00 0.00 0.00 82 1 -0.15 0.14 -0.30 0.00 -0.00 0.00 -0.00 0.00 -0.00 83 1 0.00 -0.16 -0.03 -0.00 0.00 -0.00 0.00 0.00 0.00 84 1 0.09 -0.09 0.11 0.00 0.00 0.00 -0.00 0.00 -0.00 85 1 0.01 -0.00 0.01 -0.20 0.18 -0.13 -0.09 0.12 -0.16 86 6 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 87 6 0.00 0.00 -0.00 0.01 -0.04 -0.03 -0.00 0.01 0.01 88 1 -0.00 -0.00 0.00 0.08 0.06 0.06 -0.01 -0.01 -0.01 89 1 0.00 -0.00 0.00 -0.22 -0.01 0.04 0.04 0.00 -0.01 90 1 0.00 -0.00 0.00 0.11 0.08 0.01 -0.02 -0.01 -0.00 91 6 -0.00 -0.00 -0.00 -0.02 -0.02 -0.03 0.00 0.00 0.00 92 1 0.00 -0.00 0.00 -0.03 0.08 0.02 0.00 -0.01 -0.00 93 1 -0.00 0.00 -0.00 -0.01 0.10 -0.01 -0.00 -0.01 0.00 94 1 0.00 -0.00 0.00 0.10 -0.12 0.09 -0.02 0.02 -0.02 95 6 -0.00 -0.00 0.00 -0.02 -0.05 -0.01 0.00 0.01 0.00 96 1 0.00 0.00 -0.01 0.08 0.05 -0.21 -0.01 -0.01 0.03 97 1 -0.00 0.00 0.01 0.03 0.05 0.11 -0.01 -0.01 -0.01 98 1 -0.00 0.00 0.00 -0.03 0.06 0.12 0.00 -0.01 -0.02 133 134 135 A A A Frequencies -- 1117.4372 1119.2129 1122.8422 Red. masses -- 1.6492 1.6052 1.3575 Frc consts -- 1.2133 1.1847 1.0084 IR Inten -- 9.7931 4.6257 7.1372 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.03 -0.02 0.04 0.03 0.01 -0.01 0.00 2 1 -0.02 -0.03 -0.14 0.01 0.01 -0.05 0.01 -0.00 0.03 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 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.03 -0.01 -0.00 0.01 -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 -0.00 -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 0.01 0.02 0.02 0.00 -0.01 -0.01 -0.00 0.00 -0.00 22 6 0.01 0.03 0.02 -0.01 -0.02 -0.01 0.00 0.00 0.00 23 6 0.03 0.01 -0.00 -0.03 -0.00 -0.00 0.00 -0.03 -0.01 24 1 0.01 -0.06 0.07 -0.04 0.07 -0.08 -0.06 0.09 -0.09 25 1 0.06 -0.07 -0.05 -0.08 0.09 0.03 -0.10 0.10 0.00 26 6 -0.03 0.00 0.00 0.02 0.00 0.00 -0.01 0.04 -0.06 27 6 -0.02 -0.02 0.04 0.03 0.00 -0.06 0.03 -0.01 0.01 28 1 -0.17 -0.03 0.13 0.23 -0.03 -0.20 0.30 -0.11 -0.22 29 6 -0.01 -0.02 -0.02 0.01 0.04 0.04 -0.01 -0.00 0.02 30 1 -0.08 0.02 -0.02 0.15 -0.04 0.03 0.00 -0.10 0.11 31 1 0.04 0.03 0.01 -0.10 -0.05 -0.04 -0.06 -0.19 0.19 32 6 0.03 -0.01 0.01 -0.03 0.00 -0.00 0.02 0.01 0.06 33 1 0.05 -0.06 -0.04 -0.09 0.04 0.06 0.09 -0.15 -0.10 34 1 0.03 0.05 -0.05 -0.05 -0.04 0.05 0.02 0.15 -0.09 35 6 -0.01 0.04 -0.02 0.02 -0.06 0.01 -0.04 -0.00 -0.03 36 1 -0.10 0.12 -0.05 0.13 -0.20 0.01 -0.31 0.21 -0.14 37 6 0.04 -0.03 0.02 -0.05 0.04 -0.03 0.03 -0.04 -0.00 38 1 0.05 0.08 -0.09 -0.05 -0.10 0.14 -0.08 -0.08 -0.13 39 1 -0.03 0.06 0.12 0.06 -0.06 -0.17 -0.06 -0.00 0.08 40 6 0.00 0.00 -0.01 -0.00 0.00 0.02 -0.01 -0.05 0.07 41 1 0.03 -0.08 -0.07 -0.04 0.12 0.10 -0.20 0.11 -0.01 42 1 -0.01 -0.06 -0.04 0.01 0.09 0.07 0.23 -0.07 -0.12 43 6 0.05 0.01 -0.03 -0.07 -0.02 0.04 -0.02 0.01 0.03 44 1 -0.02 0.14 0.04 0.04 -0.20 -0.05 0.07 -0.05 0.07 45 1 -0.01 -0.11 0.06 0.02 0.16 -0.07 0.15 0.10 0.20 46 6 -0.05 0.00 0.00 0.07 -0.01 -0.00 0.00 0.05 -0.04 47 1 -0.26 0.06 0.07 0.36 -0.10 -0.09 -0.04 0.32 -0.29 48 6 -0.01 0.01 -0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 49 1 -0.06 0.08 -0.09 -0.03 0.06 -0.06 -0.01 -0.01 0.01 50 1 -0.07 0.11 -0.10 -0.07 0.08 -0.06 0.01 0.01 -0.02 51 6 -0.05 -0.02 0.04 -0.01 -0.02 0.03 -0.00 -0.00 -0.00 52 1 -0.24 -0.17 0.31 -0.16 -0.11 0.26 -0.01 -0.02 -0.02 53 6 -0.04 0.00 0.02 -0.04 0.03 -0.00 0.00 -0.01 0.00 54 6 0.04 -0.02 -0.03 0.04 -0.03 -0.02 -0.00 0.00 -0.00 55 1 -0.01 0.08 -0.12 -0.03 0.06 -0.12 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-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 0.07 -0.01 0.02 0.06 -0.04 0.04 0.01 -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 -0.01 -0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 88 1 0.02 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 89 1 -0.05 -0.00 0.01 0.03 0.00 -0.00 -0.00 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 -0.01 -0.00 0.00 0.00 93 1 0.00 0.02 -0.00 0.00 -0.02 0.00 -0.00 0.00 -0.00 94 1 0.02 -0.03 0.02 -0.01 0.02 -0.01 0.00 -0.00 0.00 95 6 -0.00 -0.01 -0.00 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 -0.00 97 1 0.01 0.01 0.02 -0.00 -0.01 -0.02 -0.00 0.00 0.00 98 1 -0.01 0.01 0.02 0.00 -0.01 -0.01 -0.00 0.00 -0.00 136 137 138 A A A Frequencies -- 1123.7420 1125.0840 1128.8210 Red. masses -- 1.3688 1.3599 1.0225 Frc consts -- 1.0184 1.0142 0.7676 IR Inten -- 3.2107 4.0284 0.0224 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 -0.01 -0.02 -0.03 -0.01 -0.02 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 0.00 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 0.00 0.00 0.01 -0.00 -0.00 -0.00 22 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 23 6 0.01 0.00 -0.00 -0.05 -0.06 0.00 -0.00 -0.00 0.00 24 1 -0.03 0.02 0.01 0.20 -0.08 -0.11 0.00 -0.00 -0.00 25 1 -0.00 -0.00 -0.02 -0.02 0.07 0.17 -0.00 0.00 0.00 26 6 -0.01 0.00 -0.01 0.07 0.03 0.02 0.00 0.00 -0.00 27 6 0.00 -0.01 -0.00 0.01 0.05 0.02 0.00 0.00 -0.00 28 1 0.01 -0.06 -0.04 0.09 0.38 0.20 -0.02 -0.02 -0.00 29 6 -0.00 0.01 0.01 0.02 -0.05 -0.04 0.00 -0.00 0.00 30 1 0.02 -0.00 0.00 -0.15 -0.02 0.05 0.00 0.02 -0.02 31 1 -0.02 -0.01 -0.00 0.14 0.01 0.11 0.00 0.00 0.00 32 6 0.01 -0.00 0.01 -0.04 0.01 -0.04 -0.00 0.00 -0.00 33 1 -0.00 -0.03 -0.01 0.03 0.14 0.02 0.00 0.00 -0.00 34 1 -0.02 0.02 0.00 0.23 -0.11 -0.08 0.00 -0.00 0.00 35 6 0.00 -0.00 -0.01 -0.01 0.02 0.05 -0.00 -0.00 -0.00 36 1 -0.00 -0.03 -0.04 -0.09 0.34 0.32 0.02 0.00 0.03 37 6 -0.00 0.00 -0.00 0.01 -0.02 0.01 0.00 0.00 0.00 38 1 0.02 0.02 0.01 -0.22 -0.24 -0.08 -0.00 -0.00 0.00 39 1 0.01 0.00 -0.01 -0.07 -0.03 0.05 -0.02 -0.03 -0.00 40 6 -0.00 0.00 0.01 0.01 -0.04 -0.01 0.00 -0.00 -0.00 41 1 -0.00 -0.00 -0.00 -0.06 0.12 0.08 0.00 -0.00 0.00 42 1 0.01 -0.00 -0.01 0.05 0.04 0.02 -0.00 0.00 0.00 43 6 -0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 44 1 0.01 -0.01 0.01 -0.06 0.02 -0.08 0.02 0.00 0.03 45 1 0.02 0.01 0.03 -0.11 -0.02 -0.18 -0.00 0.00 -0.00 46 6 0.00 0.00 -0.00 -0.02 0.00 -0.02 -0.00 -0.00 0.00 47 1 -0.02 0.02 -0.01 0.23 -0.05 -0.13 0.01 0.02 -0.02 48 6 -0.03 -0.04 -0.06 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 49 1 0.14 0.10 -0.10 0.01 0.03 -0.03 0.03 -0.03 0.04 50 1 -0.09 -0.04 0.18 -0.02 -0.00 0.02 -0.03 0.05 -0.03 51 6 -0.01 0.04 0.04 0.00 0.00 0.01 0.00 0.01 0.01 52 1 0.10 0.29 0.18 -0.01 0.02 0.07 -0.11 -0.32 -0.24 53 6 0.05 0.05 0.04 -0.00 0.01 0.00 0.00 0.00 -0.00 54 6 0.00 -0.02 0.01 0.01 -0.01 0.00 -0.00 0.00 0.00 55 1 0.11 0.15 -0.08 0.01 0.02 -0.02 0.05 0.04 -0.01 56 1 0.08 0.10 -0.01 0.01 0.02 0.02 -0.03 -0.05 0.00 57 6 0.01 -0.00 -0.06 0.00 0.00 -0.01 -0.02 -0.00 -0.01 58 1 -0.24 0.11 -0.05 -0.02 0.03 0.00 0.06 0.01 0.02 59 1 -0.11 -0.12 0.00 -0.00 -0.02 0.01 0.36 0.02 0.13 60 6 -0.02 -0.02 0.03 -0.01 -0.00 0.01 0.01 -0.01 -0.00 61 1 -0.04 -0.16 0.49 -0.03 0.00 0.07 -0.27 0.28 0.11 62 6 -0.02 0.02 -0.04 -0.00 0.00 -0.00 0.00 0.01 0.01 63 1 -0.10 -0.09 0.01 -0.01 -0.01 -0.00 -0.11 -0.29 -0.22 64 1 0.02 -0.26 -0.21 0.00 -0.03 -0.03 -0.01 -0.05 -0.04 65 6 -0.00 -0.01 0.02 0.00 0.00 0.00 0.01 -0.01 -0.00 66 1 0.01 -0.01 -0.01 0.01 -0.01 0.01 -0.26 0.27 0.10 67 1 0.04 -0.01 0.03 0.03 -0.03 -0.01 -0.05 0.05 0.02 68 6 -0.05 -0.00 -0.05 -0.00 -0.00 -0.01 0.00 0.00 -0.00 69 1 0.00 -0.13 0.16 0.00 -0.01 0.01 -0.03 0.02 0.05 70 1 0.06 0.15 -0.07 -0.00 0.01 0.01 0.01 -0.02 -0.06 71 6 0.05 -0.02 0.02 0.00 -0.00 0.00 -0.01 -0.00 -0.00 72 1 0.32 0.10 0.02 0.02 0.03 -0.02 0.39 0.02 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 0.00 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 -0.03 0.02 -0.02 -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 -0.01 -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 0.00 -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 0.00 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 0.00 139 140 141 A A A Frequencies -- 1128.9197 1132.3650 1133.9684 Red. masses -- 1.0228 1.0151 1.0152 Frc consts -- 0.7680 0.7669 0.7691 IR Inten -- 0.0264 0.2328 0.3504 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 0.02 -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 0.00 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 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 24 1 -0.01 0.02 -0.02 0.08 -0.07 0.01 0.21 -0.19 0.05 25 1 0.03 -0.02 0.03 -0.08 0.07 -0.02 -0.24 0.22 -0.07 26 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 27 6 0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 28 1 -0.27 -0.29 -0.03 0.03 0.03 0.00 0.10 0.08 -0.01 29 6 -0.00 -0.01 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.01 30 1 0.04 0.27 -0.30 0.00 0.04 -0.05 0.02 0.12 -0.13 31 1 0.01 0.04 -0.04 -0.01 -0.07 0.08 -0.04 -0.21 0.24 32 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 33 1 -0.04 -0.01 0.02 0.09 0.01 -0.05 0.25 0.01 -0.15 34 1 0.03 0.01 -0.03 -0.07 -0.01 0.05 -0.24 -0.00 0.15 35 6 -0.01 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 36 1 0.22 0.04 0.36 -0.02 0.01 -0.01 -0.07 0.02 -0.06 37 6 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 38 1 -0.04 -0.04 -0.00 0.05 0.06 0.01 0.17 0.19 0.03 39 1 -0.26 -0.30 -0.04 -0.04 -0.05 -0.01 -0.13 -0.15 -0.02 40 6 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.01 41 1 0.01 0.03 0.04 0.01 -0.07 -0.06 0.02 -0.21 -0.20 42 1 -0.01 -0.03 -0.02 -0.01 0.08 0.06 -0.03 0.22 0.18 43 6 -0.01 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.01 44 1 0.21 0.03 0.34 0.03 0.00 0.05 0.10 0.01 0.15 45 1 0.02 0.00 0.03 -0.05 -0.01 -0.08 -0.14 -0.01 -0.23 46 6 -0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.01 47 1 0.06 0.26 -0.30 0.00 -0.02 0.01 0.01 -0.05 0.04 48 6 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 49 1 -0.00 0.01 -0.01 0.09 -0.19 0.19 -0.03 0.07 -0.07 50 1 0.00 -0.00 0.00 -0.11 0.20 -0.22 0.03 -0.07 0.07 51 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 52 1 0.01 0.02 0.02 -0.03 -0.07 -0.05 0.01 0.03 0.03 53 6 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 54 6 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 55 1 -0.01 -0.00 -0.00 0.18 0.20 -0.08 -0.06 -0.06 0.02 56 1 0.00 0.00 0.00 -0.17 -0.21 0.07 0.05 0.07 -0.03 57 6 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 58 1 -0.00 0.00 -0.00 0.28 0.01 0.10 -0.09 -0.00 -0.03 59 1 -0.03 -0.00 -0.01 -0.21 -0.01 -0.07 0.07 0.00 0.02 60 6 -0.00 0.00 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 61 1 0.02 -0.02 -0.01 -0.02 0.02 -0.00 0.01 -0.01 0.00 62 6 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 63 1 0.01 0.02 0.02 0.05 0.17 0.14 -0.02 -0.06 -0.05 64 1 0.00 0.00 0.00 -0.06 -0.21 -0.16 0.02 0.07 0.06 65 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 66 1 0.02 -0.02 -0.01 0.13 -0.13 -0.04 -0.04 0.04 0.01 67 1 0.01 -0.01 -0.00 -0.19 0.19 0.07 0.07 -0.07 -0.02 68 6 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 69 1 0.00 0.00 -0.01 -0.09 0.02 0.27 0.03 -0.01 -0.10 70 1 -0.00 -0.00 0.01 0.09 -0.02 -0.27 -0.03 0.01 0.10 71 6 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 72 1 -0.03 0.00 -0.01 0.06 -0.02 0.05 -0.02 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 0.00 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 -0.01 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 0.00 -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 -- 1143.6178 1152.7262 1157.6439 Red. masses -- 1.5662 1.7658 1.7683 Frc consts -- 1.2068 1.3824 1.3962 IR Inten -- 37.9419 1.6044 0.3162 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 0.03 -0.00 0.00 0.00 -0.00 0.02 0.01 2 1 0.02 0.08 0.31 -0.00 -0.00 -0.00 0.00 0.01 0.05 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 0.03 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 6 0.04 -0.06 -0.04 -0.00 -0.00 0.00 0.00 -0.01 0.01 7 8 0.00 -0.00 -0.00 0.02 -0.00 -0.02 -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 0.00 0.00 -0.01 0.12 0.03 -0.00 -0.00 -0.00 10 1 0.01 0.00 -0.01 0.29 0.01 -0.27 -0.00 -0.00 0.00 11 1 -0.00 -0.00 0.00 -0.25 -0.21 0.16 0.00 0.00 -0.00 12 6 -0.00 -0.00 0.00 -0.04 -0.12 0.03 0.00 0.00 -0.00 13 1 0.01 -0.00 -0.01 0.28 -0.09 -0.26 -0.00 0.00 0.00 14 1 -0.00 0.01 0.00 -0.16 0.26 0.18 0.00 -0.00 -0.00 15 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.12 -0.01 -0.04 16 1 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.03 -0.04 0.37 17 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.19 0.10 -0.34 18 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.08 -0.02 0.09 19 1 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.32 -0.06 0.13 20 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.20 0.11 -0.31 21 6 -0.01 -0.01 -0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.01 22 6 -0.01 -0.03 -0.02 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 23 6 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 24 1 -0.03 0.03 0.00 0.00 0.00 -0.00 -0.01 0.01 -0.00 25 1 0.01 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 26 6 0.04 -0.04 -0.02 0.00 0.00 0.00 0.02 -0.01 -0.01 27 6 -0.02 0.02 -0.00 0.00 0.00 -0.00 -0.01 0.01 -0.00 28 1 -0.04 0.01 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 29 6 0.01 -0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 30 1 -0.04 0.00 0.01 0.00 -0.00 0.00 -0.01 0.00 0.00 31 1 0.05 0.02 0.01 0.00 0.00 -0.00 0.02 0.00 0.01 32 6 0.01 0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 33 1 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 34 1 -0.05 0.01 0.04 0.00 -0.00 -0.00 -0.02 -0.00 0.02 35 6 -0.02 0.01 0.01 0.00 -0.00 0.00 -0.01 0.00 0.01 36 1 -0.02 -0.02 -0.02 0.00 -0.00 0.00 -0.01 -0.01 -0.00 37 6 0.01 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 38 1 0.04 0.05 -0.04 -0.00 -0.00 0.00 0.01 0.02 -0.01 39 1 -0.02 0.01 0.03 0.00 -0.00 -0.00 -0.01 -0.00 0.01 40 6 -0.01 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 41 1 0.00 -0.04 -0.03 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 42 1 -0.00 -0.04 -0.04 -0.00 -0.00 0.00 0.00 -0.01 -0.01 43 6 0.01 -0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 44 1 -0.02 0.03 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 45 1 0.02 -0.04 0.05 0.00 0.00 -0.00 0.01 -0.01 0.02 46 6 -0.01 0.02 0.02 0.00 -0.00 -0.00 -0.00 0.01 0.01 47 1 -0.12 0.07 0.04 0.00 -0.00 -0.00 -0.04 0.02 0.01 48 6 0.02 -0.03 0.01 -0.00 0.00 -0.00 -0.01 0.00 0.00 49 1 -0.07 0.16 -0.17 0.00 -0.00 0.00 -0.00 -0.00 0.00 50 1 -0.03 0.04 -0.03 0.00 -0.00 0.00 -0.01 0.00 -0.00 51 6 0.00 0.03 -0.04 0.00 -0.00 0.00 0.00 -0.01 0.01 52 1 -0.11 -0.00 0.21 0.00 -0.00 -0.00 -0.01 -0.02 0.02 53 6 -0.04 -0.04 0.10 0.00 0.00 -0.00 0.01 0.02 -0.03 54 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 55 1 0.11 0.16 -0.11 -0.00 -0.00 0.00 -0.01 -0.02 0.01 56 1 -0.08 -0.08 0.07 0.00 0.00 -0.00 -0.01 -0.01 0.00 57 6 -0.01 -0.01 0.03 0.00 0.00 -0.00 0.00 0.00 -0.01 58 1 0.13 -0.07 0.03 -0.00 0.00 -0.00 0.01 0.02 0.01 59 1 -0.00 0.06 -0.03 -0.00 -0.00 0.00 -0.01 -0.01 0.00 60 6 0.02 0.04 -0.02 -0.00 -0.00 0.00 -0.01 -0.01 0.00 61 1 -0.09 0.16 0.01 0.00 -0.00 0.00 -0.00 -0.01 -0.01 62 6 -0.00 -0.02 0.04 0.00 0.00 -0.00 0.00 0.00 -0.01 63 1 0.06 0.04 -0.04 -0.00 -0.00 0.00 -0.01 -0.01 0.01 64 1 -0.14 -0.14 -0.09 0.00 0.00 0.00 0.02 0.01 0.00 65 6 -0.02 -0.01 0.03 0.00 0.00 -0.00 0.00 0.00 -0.01 66 1 -0.03 0.03 -0.06 0.00 -0.00 0.00 -0.00 -0.00 0.01 67 1 0.26 -0.20 -0.02 -0.01 0.00 -0.00 -0.01 -0.00 -0.01 68 6 0.01 0.03 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 69 1 -0.03 0.04 0.08 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 70 1 -0.08 0.01 0.20 0.00 -0.00 -0.00 -0.00 0.00 0.01 71 6 0.01 -0.01 -0.05 -0.00 0.00 0.00 -0.00 0.00 0.01 72 1 0.02 0.33 -0.33 -0.00 -0.01 0.01 -0.01 -0.01 0.02 73 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.10 0.01 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 -0.00 -0.00 -0.03 -0.13 -0.02 0.00 0.00 0.00 76 6 0.00 0.00 0.00 0.04 0.13 0.00 -0.00 -0.00 -0.00 77 1 -0.00 0.00 0.00 -0.20 0.19 0.02 0.00 -0.00 -0.00 78 1 0.01 -0.00 0.00 0.29 -0.08 0.06 -0.00 0.00 0.00 79 1 0.00 -0.00 0.00 -0.03 -0.15 0.25 0.00 0.00 -0.00 80 1 -0.00 0.00 -0.01 -0.07 0.02 -0.31 0.00 -0.00 0.00 81 1 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.27 0.02 0.05 82 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.20 -0.16 -0.14 83 1 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.30 0.10 84 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.13 0.28 0.01 85 1 -0.16 0.14 -0.20 -0.00 -0.00 0.01 -0.03 -0.01 0.01 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 -0.02 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 89 1 0.06 0.00 -0.01 0.00 -0.00 0.00 0.02 0.00 -0.00 90 1 -0.02 -0.02 -0.00 0.00 -0.00 0.00 -0.01 -0.01 -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 -0.01 0.00 94 1 -0.03 0.03 -0.02 -0.00 0.00 -0.00 -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 0.00 -0.00 0.00 -0.01 -0.00 0.02 97 1 -0.01 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 98 1 0.01 -0.02 -0.03 0.00 -0.00 -0.00 0.00 -0.01 -0.01 145 146 147 A A A Frequencies -- 1158.3462 1183.8322 1201.1125 Red. masses -- 3.1776 1.8624 1.2245 Frc consts -- 2.5121 1.5378 1.0408 IR Inten -- 25.3437 57.1216 2.6388 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.15 -0.09 -0.07 0.10 0.07 0.02 -0.00 0.02 2 1 -0.03 -0.10 -0.37 -0.00 -0.00 -0.32 0.02 0.03 0.07 3 8 0.02 0.02 0.01 0.01 -0.02 -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 -0.01 -0.00 0.00 0.00 0.00 6 6 -0.03 0.07 -0.09 -0.02 0.05 -0.05 -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 -0.01 0.01 -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 0.01 -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 0.03 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 16 1 -0.01 -0.01 0.10 0.00 0.00 -0.01 -0.00 -0.00 -0.00 17 1 -0.05 0.02 -0.09 0.01 -0.00 0.01 -0.00 0.00 -0.00 18 6 -0.02 -0.00 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 19 1 0.09 -0.02 0.04 0.00 0.00 -0.00 -0.00 0.00 -0.00 20 1 -0.05 0.03 -0.08 0.00 -0.00 0.01 0.00 -0.00 -0.00 21 6 0.01 0.03 0.04 0.02 -0.02 -0.01 -0.00 0.00 -0.01 22 6 0.02 0.06 0.03 -0.01 -0.02 -0.01 -0.00 -0.00 -0.00 23 6 -0.00 0.02 -0.03 0.00 -0.02 0.01 -0.02 0.01 0.04 24 1 0.05 -0.07 0.03 -0.00 0.03 -0.02 0.18 -0.17 0.09 25 1 0.02 -0.01 -0.03 -0.05 0.04 0.01 0.13 -0.12 0.09 26 6 -0.12 0.09 0.06 0.10 -0.05 -0.04 -0.02 0.04 -0.07 27 6 0.04 -0.05 0.00 -0.02 0.04 -0.00 0.01 -0.01 -0.01 28 1 0.02 -0.03 0.03 0.02 0.04 -0.03 -0.23 0.21 0.29 29 6 -0.03 0.03 0.02 0.02 -0.02 -0.01 -0.01 -0.01 0.02 30 1 0.09 -0.01 -0.01 -0.05 0.01 0.01 -0.02 -0.16 0.17 31 1 -0.10 -0.03 -0.03 0.07 0.02 0.02 0.02 0.23 -0.27 32 6 -0.01 -0.02 0.02 0.01 0.01 -0.01 0.03 -0.03 0.02 33 1 0.04 -0.03 -0.02 -0.08 0.01 0.05 -0.03 -0.10 0.00 34 1 0.13 0.00 -0.10 -0.08 -0.01 0.06 -0.25 0.04 0.12 35 6 0.05 -0.01 -0.04 -0.04 0.00 0.03 -0.02 0.01 -0.02 36 1 0.03 0.06 0.01 0.00 -0.05 0.01 0.04 -0.23 -0.22 37 6 -0.02 0.03 0.02 0.01 -0.02 -0.01 0.01 -0.02 -0.01 38 1 -0.10 -0.11 0.07 0.07 0.07 -0.04 0.05 0.07 -0.07 39 1 0.06 0.00 -0.05 -0.05 -0.02 0.03 -0.04 -0.03 0.01 40 6 0.03 0.01 0.01 -0.02 -0.01 -0.01 0.01 -0.03 0.03 41 1 0.01 0.07 0.05 -0.02 -0.02 -0.02 -0.10 0.18 0.11 42 1 -0.01 0.08 0.09 0.01 -0.03 -0.04 0.11 -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 0.04 -0.05 0.02 -0.03 0.02 -0.02 0.12 0.01 0.18 45 1 -0.06 0.06 -0.11 0.04 -0.03 0.07 -0.16 0.02 -0.28 46 6 0.00 -0.05 -0.03 -0.00 0.03 0.02 -0.00 0.03 -0.03 47 1 0.24 -0.16 -0.07 -0.12 0.10 0.03 0.16 0.08 -0.18 48 6 0.04 -0.01 -0.00 0.04 0.00 -0.03 0.00 0.00 -0.00 49 1 0.01 -0.00 -0.03 0.11 -0.14 0.12 0.01 -0.01 0.01 50 1 0.04 -0.02 0.02 0.09 -0.11 0.12 0.01 -0.01 0.00 51 6 -0.03 0.05 -0.05 -0.02 0.01 0.00 -0.00 -0.00 0.00 52 1 0.06 0.12 -0.16 0.19 0.17 -0.30 0.01 0.00 -0.02 53 6 -0.06 -0.12 0.19 -0.08 -0.02 0.07 -0.00 0.00 -0.00 54 6 -0.03 -0.03 -0.02 0.01 -0.04 0.00 0.00 -0.00 0.00 55 1 0.11 0.13 -0.09 0.06 0.12 -0.11 0.00 0.01 -0.01 56 1 0.04 0.07 -0.03 0.08 0.10 0.04 0.00 0.00 0.00 57 6 -0.01 -0.03 0.05 0.02 -0.00 0.01 0.00 0.00 -0.00 58 1 -0.06 -0.12 -0.04 -0.24 -0.02 -0.08 -0.02 0.00 -0.01 59 1 0.04 0.09 -0.03 0.13 0.02 0.04 0.01 0.00 0.01 60 6 0.05 0.07 -0.04 -0.00 0.04 -0.01 -0.00 0.00 0.00 61 1 0.01 0.08 0.04 -0.06 0.04 0.17 -0.01 -0.00 0.02 62 6 -0.01 -0.03 0.06 -0.01 -0.02 0.03 -0.00 0.00 0.00 63 1 0.09 0.05 -0.06 0.04 0.01 -0.04 0.00 0.00 0.00 64 1 -0.17 -0.06 -0.02 -0.10 0.02 0.03 -0.01 -0.01 -0.00 65 6 -0.01 -0.03 0.04 0.02 -0.02 0.00 0.00 0.00 -0.00 66 1 0.00 0.00 -0.09 0.11 -0.11 -0.06 0.01 -0.01 -0.00 67 1 0.05 0.03 0.09 -0.20 0.21 0.09 -0.01 0.01 -0.00 68 6 0.00 0.04 0.02 0.03 -0.01 0.03 0.00 -0.00 0.00 69 1 0.00 0.05 -0.00 0.03 0.05 -0.16 0.00 0.00 -0.01 70 1 0.00 -0.01 -0.07 0.03 -0.10 -0.16 -0.01 -0.00 0.02 71 6 0.02 -0.01 -0.09 -0.02 0.00 -0.04 -0.00 0.00 0.00 72 1 0.04 0.10 -0.17 -0.10 -0.15 0.05 -0.02 -0.00 -0.00 73 6 -0.03 0.00 0.02 0.00 -0.00 -0.00 0.00 -0.00 0.00 74 6 0.03 -0.00 -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 0.00 -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 0.01 -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 0.07 0.00 0.02 0.00 -0.01 0.00 -0.00 0.00 -0.00 82 1 -0.05 -0.04 -0.04 0.00 0.01 -0.00 -0.00 -0.00 0.00 83 1 -0.01 -0.08 0.02 0.00 -0.00 0.00 0.00 0.00 0.00 84 1 -0.03 0.07 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 85 1 0.20 0.08 -0.09 0.27 -0.06 0.06 0.04 -0.04 0.03 86 6 0.00 0.02 0.02 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 87 6 -0.00 -0.02 -0.02 -0.00 0.01 0.00 0.00 0.00 0.00 88 1 0.04 0.03 0.04 -0.03 -0.01 -0.01 0.00 -0.00 -0.01 89 1 -0.11 -0.01 0.02 0.04 -0.00 -0.00 0.01 0.00 -0.00 90 1 0.05 0.05 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 -0.01 0.05 0.02 0.00 -0.02 -0.02 0.00 -0.01 -0.00 93 1 0.00 0.06 -0.00 0.00 -0.03 0.00 -0.00 -0.00 0.00 94 1 0.06 -0.08 0.06 -0.02 0.04 -0.03 -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 -0.11 -0.00 -0.01 0.05 -0.01 0.00 0.01 97 1 0.02 0.03 0.06 0.00 -0.01 -0.04 -0.01 -0.00 0.00 98 1 -0.01 0.04 0.05 0.00 -0.02 -0.00 0.00 -0.00 -0.01 148 149 150 A A A Frequencies -- 1207.4882 1208.5681 1211.8843 Red. masses -- 1.2494 1.2449 1.3834 Frc consts -- 1.0733 1.0714 1.1970 IR Inten -- 9.6901 8.1166 11.2931 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.01 0.04 0.03 0.00 0.00 -0.00 2 1 0.02 0.05 0.11 0.05 0.07 0.09 -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 0.00 -0.00 0.00 0.00 6 6 0.00 -0.03 0.04 0.01 -0.01 -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 -0.02 -0.01 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 0.05 -0.08 16 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.09 -0.12 -0.07 17 1 -0.00 0.00 -0.01 0.00 0.00 0.01 -0.06 0.04 -0.18 18 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.03 -0.00 0.02 19 1 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.01 -0.04 0.02 20 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.06 -0.17 0.06 21 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 22 6 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 23 6 0.00 0.01 -0.00 0.02 0.03 0.01 0.00 0.00 -0.00 24 1 -0.04 0.02 0.01 -0.16 0.10 0.04 -0.00 0.00 -0.00 25 1 0.03 -0.03 -0.01 0.15 -0.16 -0.02 0.00 -0.00 -0.00 26 6 -0.02 -0.01 0.01 -0.03 -0.07 -0.02 -0.00 -0.00 0.00 27 6 -0.00 -0.01 -0.00 -0.03 -0.02 -0.01 -0.00 -0.00 -0.00 28 1 -0.03 -0.04 -0.01 -0.19 -0.16 -0.00 -0.00 -0.00 -0.00 29 6 -0.01 0.01 -0.00 -0.02 0.01 -0.00 -0.00 0.00 -0.00 30 1 0.01 0.02 -0.03 0.01 0.06 -0.07 0.00 0.00 -0.00 31 1 -0.02 -0.04 0.03 -0.07 -0.11 0.09 -0.00 -0.00 0.00 32 6 -0.00 0.01 0.00 0.00 0.04 0.02 -0.00 0.00 0.00 33 1 0.06 0.00 -0.04 0.25 -0.01 -0.17 0.00 0.00 -0.00 34 1 0.02 0.02 -0.02 0.01 0.08 -0.03 0.00 0.00 -0.00 35 6 0.00 -0.00 -0.00 -0.01 -0.01 -0.02 0.00 -0.00 -0.00 36 1 -0.05 0.06 -0.00 -0.25 0.22 -0.06 -0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.02 0.01 -0.00 0.00 0.00 0.00 38 1 -0.05 -0.06 -0.00 -0.23 -0.26 -0.06 -0.00 -0.00 -0.00 39 1 0.04 0.04 0.00 0.16 0.19 0.03 0.00 0.00 0.00 40 6 0.01 0.00 -0.00 0.04 -0.00 -0.01 0.00 0.00 -0.00 41 1 0.01 0.01 0.01 0.04 0.09 0.10 0.00 -0.00 -0.00 42 1 -0.02 0.03 0.04 -0.04 0.19 0.18 -0.00 0.00 0.00 43 6 0.00 -0.00 0.00 0.02 -0.02 0.00 0.00 -0.00 -0.00 44 1 0.01 0.00 0.02 0.08 0.03 0.15 0.00 -0.00 0.00 45 1 -0.02 -0.01 -0.03 -0.13 -0.08 -0.17 -0.00 -0.00 0.00 46 6 -0.00 -0.00 0.00 -0.01 0.01 0.02 -0.00 -0.00 0.00 47 1 0.06 -0.05 0.01 0.30 -0.18 0.01 0.00 -0.00 0.00 48 6 0.02 0.03 0.01 0.00 -0.01 -0.01 0.00 -0.00 -0.00 49 1 0.03 -0.19 0.19 0.01 0.03 -0.03 0.00 0.00 -0.00 50 1 0.04 0.04 -0.11 0.02 -0.04 0.06 0.00 -0.01 0.01 51 6 -0.01 -0.04 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 52 1 0.03 -0.11 -0.25 0.04 0.07 0.01 0.00 0.01 0.00 53 6 -0.04 -0.02 -0.08 0.00 0.02 0.02 -0.00 0.00 0.00 54 6 0.01 0.00 0.05 0.00 -0.00 -0.01 0.00 -0.00 -0.00 55 1 0.11 0.11 -0.01 -0.00 0.02 -0.03 0.00 0.00 -0.00 56 1 0.16 0.17 -0.06 -0.06 -0.07 0.04 -0.01 -0.01 0.01 57 6 0.02 -0.01 0.01 0.00 0.01 -0.00 -0.00 0.00 -0.00 58 1 -0.28 -0.05 -0.11 0.01 0.02 0.01 0.00 0.00 0.00 59 1 0.20 0.01 0.07 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 60 6 -0.01 -0.01 -0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 61 1 0.02 -0.17 0.36 -0.04 0.07 -0.04 -0.01 0.01 -0.01 62 6 0.00 0.02 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.00 63 1 0.06 0.18 0.15 -0.02 -0.05 -0.04 -0.00 -0.01 -0.01 64 1 -0.10 -0.25 -0.20 0.02 0.07 0.06 0.00 0.01 0.01 65 6 0.00 0.02 -0.03 0.00 -0.01 0.00 0.00 -0.00 0.00 66 1 -0.02 0.01 0.03 0.04 -0.04 -0.02 0.01 -0.01 -0.00 67 1 -0.02 -0.05 -0.08 -0.05 0.06 0.03 -0.01 0.01 0.00 68 6 0.03 0.02 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 69 1 -0.03 0.09 -0.00 0.02 -0.02 -0.06 0.00 -0.00 -0.01 70 1 -0.11 -0.02 0.28 0.02 -0.01 -0.05 0.00 -0.00 -0.01 71 6 -0.03 -0.01 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 72 1 -0.15 0.18 -0.19 -0.01 -0.08 0.06 -0.00 -0.01 0.01 73 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.08 0.08 74 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.08 0.02 -0.03 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 -0.00 0.00 -0.00 79 1 0.01 -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 -0.01 0.00 -0.01 0.01 -0.18 0.64 -0.40 82 1 0.00 -0.01 0.00 -0.00 0.01 -0.00 0.04 -0.28 0.13 83 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.12 0.15 0.12 84 1 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.25 0.10 0.20 85 1 -0.05 0.02 0.00 -0.01 -0.04 0.00 -0.01 -0.00 -0.00 86 6 -0.00 0.00 -0.00 -0.00 -0.01 -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 -0.00 -0.01 -0.01 -0.02 -0.00 -0.00 0.00 89 1 0.00 0.00 -0.00 0.04 0.00 -0.01 0.00 -0.00 0.00 90 1 -0.00 0.00 -0.00 -0.02 -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 -0.00 0.00 0.00 -0.02 -0.01 0.00 -0.00 0.00 93 1 -0.00 0.00 -0.00 -0.00 -0.02 0.00 -0.00 0.00 -0.00 94 1 -0.00 -0.00 -0.00 -0.02 0.02 -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 -0.00 0.00 -0.00 -0.01 -0.01 0.03 0.00 -0.00 -0.00 97 1 -0.00 -0.00 0.01 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 98 1 0.00 0.00 -0.00 0.00 -0.01 -0.02 0.00 -0.00 -0.00 151 152 153 A A A Frequencies -- 1218.0857 1218.9416 1224.0691 Red. masses -- 1.3745 1.3597 2.5510 Frc consts -- 1.2016 1.1903 2.2520 IR Inten -- 8.4828 62.1081 4.2130 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.05 -0.04 -0.05 0.02 -0.02 -0.01 2 1 0.00 0.02 0.06 0.02 0.09 0.36 0.00 0.02 0.12 3 8 -0.00 0.00 0.00 -0.02 0.00 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 -0.00 0.01 0.00 -0.00 0.03 0.01 -0.00 0.01 0.00 6 6 0.01 -0.01 -0.00 0.04 -0.08 -0.00 0.01 -0.02 0.00 7 8 -0.00 0.03 -0.01 0.00 -0.01 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 -0.02 -0.08 0.03 0.00 0.01 -0.01 0.00 0.00 -0.00 10 1 -0.17 -0.03 0.14 0.03 0.01 -0.02 0.00 -0.00 -0.00 11 1 -0.10 0.10 -0.10 0.02 -0.02 0.02 -0.00 0.00 -0.00 12 6 0.02 -0.07 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 13 1 0.11 -0.06 -0.09 -0.02 0.01 0.01 0.00 0.00 -0.00 14 1 -0.09 0.08 -0.16 0.02 -0.02 0.03 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 -0.01 0.01 -0.00 0.01 0.00 0.00 20 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.01 21 6 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.02 -0.02 23 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 24 1 0.00 -0.00 -0.00 0.03 -0.02 -0.01 0.01 -0.01 0.00 25 1 -0.00 0.00 -0.00 -0.03 0.03 -0.00 0.00 0.00 0.00 26 6 -0.00 0.01 0.00 -0.02 0.03 0.03 -0.01 0.01 0.01 27 6 0.00 -0.00 0.00 0.02 -0.01 0.00 0.00 -0.00 0.00 28 1 0.01 0.00 -0.00 0.05 0.02 0.00 -0.00 0.01 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 -0.01 0.01 0.00 -0.01 0.01 31 1 -0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.00 0.01 -0.01 32 6 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 33 1 -0.00 0.00 0.00 -0.02 0.01 0.02 0.01 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0.03 -0.02 0.16 0.17 -0.11 0.04 0.04 -0.03 53 6 -0.00 0.01 0.00 -0.02 0.04 -0.00 -0.00 0.01 -0.00 54 6 0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 55 1 0.02 0.03 -0.02 0.13 0.18 -0.12 0.04 0.05 -0.03 56 1 -0.03 -0.03 0.02 -0.15 -0.18 0.13 -0.05 -0.06 0.03 57 6 0.00 0.00 -0.00 0.01 0.02 -0.01 0.00 0.01 -0.00 58 1 -0.02 0.01 -0.01 -0.13 0.04 -0.03 -0.04 0.01 -0.01 59 1 0.02 0.00 0.01 0.11 0.01 0.04 0.03 0.00 0.01 60 6 -0.00 0.00 0.00 -0.02 0.01 0.01 -0.00 0.00 0.00 61 1 -0.03 0.03 0.01 -0.18 0.17 0.08 -0.05 0.05 0.03 62 6 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.00 -0.00 0.00 63 1 -0.01 -0.02 -0.01 -0.04 -0.07 -0.05 -0.01 -0.02 -0.01 64 1 -0.00 0.02 0.02 -0.01 0.09 0.08 -0.00 0.02 0.02 65 6 0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.00 66 1 0.03 -0.03 -0.01 0.16 -0.17 -0.06 0.04 -0.05 -0.02 67 1 -0.04 0.04 0.01 -0.19 0.20 0.07 -0.05 0.05 0.02 68 6 0.00 -0.01 0.00 0.01 -0.03 0.02 0.00 -0.01 0.00 69 1 0.01 -0.01 -0.04 0.07 -0.02 -0.22 0.02 -0.01 -0.06 70 1 -0.00 -0.01 -0.00 -0.01 -0.05 0.02 -0.01 -0.01 0.02 71 6 -0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 72 1 -0.03 -0.04 0.02 -0.15 -0.18 0.09 -0.05 -0.04 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 0.04 0.06 -0.07 -0.01 -0.01 0.01 -0.00 0.00 0.00 76 6 -0.04 0.07 0.03 0.01 -0.01 -0.01 0.00 -0.00 -0.00 77 1 -0.07 -0.15 0.64 0.01 0.03 -0.12 0.00 0.00 -0.00 78 1 -0.06 0.06 -0.21 0.01 -0.01 0.04 -0.00 -0.00 0.00 79 1 0.48 -0.22 0.05 -0.08 0.04 -0.01 -0.00 0.00 -0.00 80 1 -0.08 0.02 -0.11 0.01 -0.00 0.02 -0.00 0.00 0.00 81 1 0.00 -0.01 0.00 -0.00 -0.01 0.01 0.00 -0.01 0.00 82 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 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 -0.01 -0.00 -0.01 0.00 0.01 0.01 85 1 -0.05 0.01 -0.02 -0.30 0.05 -0.12 -0.09 0.02 -0.04 86 6 -0.01 0.00 -0.00 -0.04 0.03 -0.01 0.15 -0.18 0.21 87 6 0.00 -0.00 0.00 0.01 -0.01 0.01 -0.05 0.07 -0.10 88 1 0.01 0.00 -0.00 0.07 0.02 -0.01 -0.42 -0.06 0.15 89 1 -0.00 0.00 -0.00 -0.01 0.02 -0.02 0.03 -0.16 0.23 90 1 -0.00 0.00 -0.00 -0.03 0.03 -0.00 0.35 -0.11 0.01 91 6 0.00 -0.00 -0.00 0.01 -0.01 -0.00 -0.03 0.06 -0.05 92 1 0.00 -0.00 0.00 0.01 -0.02 0.02 -0.03 0.08 0.03 93 1 -0.00 0.00 -0.00 -0.02 0.01 -0.01 -0.07 0.15 -0.05 94 1 -0.00 -0.00 0.00 -0.00 -0.02 0.02 -0.05 0.03 0.01 95 6 0.00 -0.00 0.00 0.02 -0.01 0.01 -0.08 0.06 -0.07 96 1 -0.01 0.00 -0.00 -0.04 0.02 -0.02 0.22 -0.10 0.03 97 1 -0.01 -0.00 0.01 -0.04 -0.01 0.07 0.20 0.05 -0.37 98 1 0.00 0.01 -0.01 0.00 0.04 -0.06 -0.01 -0.17 0.24 154 155 156 A A A Frequencies -- 1226.4585 1240.4032 1242.0010 Red. masses -- 2.6451 1.1311 1.2641 Frc consts -- 2.3442 1.0253 1.1489 IR Inten -- 12.2600 4.4935 5.8874 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 2 1 0.00 0.00 0.06 0.00 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 0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 7 8 0.00 -0.00 0.00 -0.01 0.01 0.02 0.00 -0.00 -0.00 8 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.04 0.03 0.02 9 6 0.00 0.00 -0.00 -0.01 -0.01 -0.03 0.00 0.00 0.00 10 1 0.00 0.00 -0.00 -0.43 0.09 -0.12 0.03 -0.01 0.01 11 1 0.00 -0.00 -0.00 0.50 -0.07 0.15 -0.04 0.01 -0.01 12 6 -0.00 0.00 -0.00 0.01 0.00 0.01 -0.00 0.00 -0.00 13 1 0.00 0.00 -0.00 0.08 -0.03 0.42 -0.01 0.00 -0.03 14 1 0.00 -0.00 0.00 -0.12 0.03 -0.43 0.01 -0.00 0.03 15 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.06 -0.03 -0.02 16 1 0.00 0.01 0.01 0.01 0.01 0.02 0.13 0.20 0.38 17 1 -0.01 -0.01 -0.01 -0.02 -0.01 -0.02 -0.23 -0.19 -0.33 18 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.05 -0.01 -0.07 19 1 0.00 -0.01 0.00 -0.01 -0.02 -0.00 -0.18 -0.25 -0.08 20 1 -0.00 0.01 -0.00 0.01 0.01 0.01 0.08 0.20 0.13 21 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 22 6 -0.03 -0.00 0.02 -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 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1 0.00 -0.01 -0.01 -0.01 0.00 0.01 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 0.01 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 -0.01 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 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 50 1 0.01 -0.02 0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 51 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 52 1 0.02 0.02 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 53 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 54 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 55 1 0.02 0.03 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 56 1 -0.03 -0.03 0.02 -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 -0.02 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 59 1 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 60 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 61 1 -0.03 0.03 0.01 -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 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 64 1 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 65 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 66 1 0.02 -0.02 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 67 1 -0.02 0.02 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 0.01 -0.00 -0.03 0.00 -0.00 -0.00 0.00 0.00 -0.00 70 1 -0.01 -0.00 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 71 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 72 1 -0.03 -0.02 0.01 -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 -0.02 0.02 -0.01 74 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.03 0.00 0.07 75 6 -0.00 0.00 0.00 -0.01 -0.07 0.01 0.00 0.00 -0.00 76 6 0.00 -0.00 -0.00 0.02 0.06 -0.01 -0.00 -0.00 0.00 77 1 0.00 0.00 -0.00 -0.07 0.04 0.04 0.00 0.00 -0.00 78 1 -0.00 -0.00 0.00 0.17 -0.02 -0.13 -0.01 0.00 0.01 79 1 -0.00 0.00 -0.00 -0.15 0.01 0.10 0.01 0.00 -0.01 80 1 -0.00 0.00 0.00 0.07 -0.01 -0.14 -0.00 0.00 0.01 81 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.03 0.00 0.00 82 1 0.00 -0.00 0.01 0.00 -0.01 0.01 0.06 -0.21 0.14 83 1 -0.01 -0.00 -0.01 0.01 0.01 0.01 0.20 0.22 0.14 84 1 0.00 0.00 0.00 -0.02 -0.02 -0.02 -0.27 -0.29 -0.29 85 1 -0.05 0.01 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 86 6 0.27 0.03 -0.18 -0.00 -0.00 0.00 -0.00 -0.00 0.00 87 6 -0.07 -0.03 0.06 -0.00 0.00 -0.00 -0.00 0.00 -0.00 88 1 0.05 -0.03 -0.11 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 89 1 -0.06 0.06 -0.11 0.00 -0.00 0.00 0.00 -0.00 0.00 90 1 -0.29 -0.03 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 91 6 -0.11 -0.02 0.08 0.00 0.00 0.00 0.00 0.00 -0.00 92 1 -0.16 0.30 -0.32 0.00 -0.00 -0.00 0.00 -0.00 0.00 93 1 0.34 -0.23 0.16 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 94 1 0.24 0.05 -0.19 -0.00 0.00 -0.00 0.00 -0.00 0.00 95 6 -0.10 0.01 0.05 0.00 0.00 -0.00 -0.00 0.00 -0.00 96 1 0.16 -0.07 0.06 -0.00 -0.00 0.00 -0.00 -0.00 0.00 97 1 0.15 0.08 -0.09 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 98 1 -0.05 -0.07 0.35 0.00 -0.00 -0.00 0.00 -0.00 0.00 157 158 159 A A A Frequencies -- 1250.5963 1265.4241 1276.5680 Red. masses -- 1.1898 1.1773 1.4059 Frc consts -- 1.0963 1.1107 1.3499 IR Inten -- 3.1548 7.2782 6.4344 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 0.02 -0.01 -0.01 2 1 0.00 -0.00 0.01 -0.00 -0.00 0.00 0.07 0.20 0.15 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 0.02 0.00 6 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.03 -0.01 7 8 0.00 0.00 0.00 0.00 -0.02 -0.03 -0.03 -0.03 -0.01 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 -0.01 0.04 0.01 0.05 0.03 10 1 0.00 -0.00 0.00 0.11 -0.04 0.03 0.13 0.00 -0.07 11 1 -0.00 0.00 -0.00 -0.24 -0.00 -0.03 -0.16 -0.07 0.06 12 6 -0.00 0.00 -0.00 0.02 0.07 -0.00 0.04 0.02 -0.00 13 1 -0.00 0.00 -0.00 -0.12 0.06 0.07 -0.02 -0.00 0.22 14 1 0.00 0.00 0.00 0.10 -0.11 0.01 0.01 -0.07 -0.29 15 6 -0.03 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 16 1 0.15 0.25 0.07 -0.00 -0.00 -0.00 0.01 0.01 0.01 17 1 -0.11 -0.24 -0.10 0.00 0.00 0.00 -0.01 -0.01 -0.01 18 6 -0.03 0.00 0.05 -0.00 0.00 0.00 -0.00 -0.00 -0.00 19 1 0.20 -0.45 0.12 0.00 -0.00 0.00 -0.00 0.01 -0.00 20 1 -0.14 0.47 -0.16 -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 -0.01 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 -0.01 0.00 0.01 24 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.06 -0.04 0.02 25 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.06 -0.07 0.02 26 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.03 -0.08 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 0.02 -0.03 -0.05 29 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.02 30 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.03 0.08 -0.09 31 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 0.02 32 6 -0.00 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0.01 69 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.07 0.05 0.13 70 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.05 -0.06 -0.19 71 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 72 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.13 0.01 0.04 73 6 0.08 -0.01 -0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 74 6 -0.05 -0.00 0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 75 6 -0.00 0.00 0.00 -0.01 -0.02 -0.07 0.02 -0.01 -0.03 76 6 0.00 -0.00 -0.00 0.02 -0.00 0.03 -0.06 0.01 0.00 77 1 -0.00 0.00 -0.00 -0.19 -0.02 0.49 0.01 0.02 -0.06 78 1 -0.00 0.00 -0.00 0.07 -0.00 -0.11 -0.07 -0.07 0.35 79 1 -0.00 0.00 0.00 -0.49 0.16 0.11 0.24 -0.07 -0.06 80 1 -0.00 0.00 0.00 0.51 -0.19 -0.04 0.16 -0.07 -0.01 81 1 -0.12 0.03 -0.05 0.00 -0.00 0.00 -0.00 -0.00 -0.00 82 1 0.14 0.07 0.08 -0.00 0.00 -0.00 0.00 0.00 0.00 83 1 -0.23 -0.03 -0.23 0.00 -0.00 0.00 -0.01 -0.00 -0.01 84 1 0.27 0.06 0.24 -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 -0.03 -0.08 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 -0.00 -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 -0.00 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 -0.00 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 -0.01 98 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 160 161 162 A A A Frequencies -- 1276.8536 1280.4738 1283.8928 Red. masses -- 1.3781 1.5727 1.6488 Frc consts -- 1.3238 1.5192 1.6013 IR Inten -- 16.0048 8.8934 30.9333 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.00 0.00 -0.01 0.01 0.01 0.01 2 1 -0.06 -0.17 -0.12 -0.01 -0.08 -0.04 -0.13 -0.16 -0.04 3 8 0.01 0.01 -0.01 0.00 0.00 -0.00 -0.02 -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 -0.00 0.01 0.00 -0.02 -0.00 -0.02 -0.01 6 6 -0.01 0.02 0.01 -0.01 -0.00 0.05 -0.01 0.03 0.02 7 8 -0.04 -0.04 -0.02 -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 0.06 0.04 0.00 0.00 0.00 -0.00 -0.00 -0.00 10 1 0.14 0.01 -0.09 0.00 0.00 -0.00 0.00 -0.00 0.00 11 1 -0.17 -0.08 0.07 -0.00 -0.00 0.00 -0.00 0.00 -0.00 12 6 0.05 0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 1 -0.01 -0.01 0.26 0.00 0.00 0.00 -0.00 0.00 -0.01 14 1 0.00 -0.07 -0.34 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 -0.01 -0.01 -0.01 17 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 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 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 20 1 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.02 0.00 21 6 0.00 -0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.03 -0.02 22 6 -0.00 -0.00 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-0.02 -0.01 0.01 -0.01 -0.03 -0.01 0.04 41 1 0.01 0.08 0.10 0.01 0.04 0.05 -0.00 -0.29 -0.28 42 1 -0.01 -0.15 -0.12 -0.00 -0.13 -0.11 0.05 0.11 0.06 43 6 -0.00 0.01 -0.01 -0.01 0.00 -0.01 -0.02 -0.03 0.00 44 1 0.04 0.02 0.07 0.05 0.01 0.08 0.03 -0.07 0.02 45 1 -0.01 0.00 -0.01 -0.01 0.00 -0.02 0.00 -0.00 -0.01 46 6 0.00 -0.01 0.01 0.01 -0.01 0.01 0.02 0.02 -0.02 47 1 0.03 0.08 -0.09 0.03 0.05 -0.07 0.05 -0.18 0.15 48 6 -0.01 -0.01 0.00 0.02 0.04 0.01 -0.01 0.00 0.01 49 1 -0.00 0.03 -0.02 -0.18 0.13 -0.15 -0.04 0.06 -0.06 50 1 -0.04 0.06 -0.06 0.21 -0.27 0.20 0.00 -0.00 -0.02 51 6 0.01 0.00 0.00 -0.02 -0.04 -0.01 0.01 -0.01 -0.00 52 1 0.02 -0.01 -0.05 0.08 0.21 0.16 0.04 0.03 -0.01 53 6 0.07 -0.01 0.01 -0.09 -0.10 -0.10 0.05 -0.04 -0.02 54 6 -0.01 0.02 -0.01 0.00 0.00 0.03 -0.01 0.02 0.00 55 1 0.06 0.03 0.01 0.16 0.20 -0.07 0.10 0.08 -0.01 56 1 -0.12 -0.15 0.03 0.09 0.08 -0.06 -0.11 -0.13 0.02 57 6 -0.01 0.00 -0.01 0.02 0.03 0.01 -0.01 0.01 -0.00 58 1 -0.01 0.00 -0.00 0.01 0.01 -0.00 -0.01 0.01 -0.01 59 1 0.09 0.01 0.03 -0.15 0.03 -0.06 0.08 0.02 0.02 60 6 0.01 -0.01 0.00 -0.01 -0.02 -0.01 0.01 -0.02 0.00 61 1 -0.06 0.06 0.05 -0.05 0.07 -0.11 -0.09 0.10 0.03 62 6 -0.01 0.00 0.00 0.02 0.03 0.01 -0.01 0.01 0.00 63 1 -0.01 0.02 0.03 -0.06 -0.18 -0.14 -0.03 -0.02 0.01 64 1 -0.00 -0.02 -0.01 0.03 0.04 0.02 0.00 -0.01 -0.00 65 6 -0.01 0.00 -0.01 0.01 0.02 0.02 -0.01 0.01 -0.00 66 1 0.04 -0.05 -0.04 0.06 -0.05 0.06 0.07 -0.07 -0.03 67 1 -0.01 0.01 -0.00 -0.02 0.01 0.00 -0.01 0.01 -0.00 68 6 -0.02 0.00 -0.01 0.04 0.02 -0.02 -0.01 0.01 -0.01 69 1 0.06 -0.04 -0.11 -0.16 0.10 0.41 0.03 -0.03 -0.03 70 1 -0.05 0.05 0.17 -0.01 -0.07 -0.07 -0.05 0.04 0.16 71 6 0.01 -0.00 0.00 -0.03 -0.03 0.01 0.01 -0.01 0.01 72 1 -0.11 -0.01 -0.04 0.18 -0.05 0.12 -0.10 -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 0.02 -0.01 -0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 76 6 -0.07 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 77 1 0.02 0.03 -0.08 0.00 0.00 -0.00 -0.00 -0.00 0.00 78 1 -0.08 -0.08 0.41 -0.00 -0.00 0.00 0.00 0.00 -0.01 79 1 0.30 -0.09 -0.06 0.00 0.00 -0.00 -0.01 0.00 0.00 80 1 0.18 -0.08 -0.01 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 -0.01 -0.00 -0.01 0.01 0.00 0.01 84 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 85 1 0.03 0.07 -0.03 0.10 0.16 -0.07 0.15 0.08 -0.01 86 6 -0.00 0.00 0.00 0.00 0.01 0.01 0.02 0.08 0.05 87 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.02 88 1 0.00 0.00 0.00 0.01 0.01 0.01 0.03 0.04 0.06 89 1 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.09 -0.01 0.01 90 1 0.00 0.00 0.00 0.00 0.01 0.00 0.03 0.07 0.01 91 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 -0.02 92 1 0.00 -0.00 0.00 -0.00 0.01 0.01 -0.01 0.06 0.05 93 1 0.00 0.00 0.00 0.00 0.01 0.00 0.03 0.07 0.01 94 1 0.00 -0.00 0.00 0.01 -0.01 0.01 0.05 -0.07 0.04 95 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.03 -0.01 96 1 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.03 0.01 -0.09 97 1 -0.00 0.00 0.00 0.01 0.01 0.01 0.04 0.04 0.05 98 1 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.02 0.06 0.04 163 164 165 A A A Frequencies -- 1286.0572 1289.4199 1290.8150 Red. masses -- 1.8900 1.1330 2.1529 Frc consts -- 1.8417 1.1098 2.1135 IR Inten -- 14.6686 2.2345 60.2404 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.00 0.00 -0.00 -0.01 -0.01 0.05 0.06 2 1 0.11 0.17 0.08 0.01 0.01 0.01 0.06 0.12 0.08 3 8 -0.00 -0.01 0.01 -0.00 -0.00 0.00 0.02 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 0.01 0.03 0.01 0.00 0.00 0.00 -0.00 -0.01 -0.00 6 6 0.02 -0.04 -0.03 0.00 -0.00 -0.00 -0.02 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 0.01 0.04 -0.03 -0.04 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 0.00 -0.00 0.01 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 -0.01 -0.00 -0.01 0.04 0.01 -0.00 0.00 0.00 16 1 0.02 0.03 0.03 -0.16 -0.25 -0.28 -0.02 -0.03 -0.03 17 1 -0.03 -0.03 -0.03 0.18 0.26 0.22 0.02 0.03 0.02 18 6 -0.00 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 0.00 19 1 -0.02 0.06 -0.01 0.08 -0.41 0.05 0.01 -0.04 0.01 20 1 0.01 -0.07 0.00 -0.06 0.50 -0.05 -0.01 0.06 -0.01 21 6 -0.01 -0.04 -0.03 -0.00 0.00 0.00 -0.02 -0.05 -0.04 22 6 -0.01 -0.03 -0.02 0.00 0.00 0.00 -0.01 -0.05 -0.03 23 6 0.00 -0.02 -0.02 -0.00 -0.00 -0.00 0.02 0.03 0.01 24 1 -0.12 0.12 -0.07 -0.02 0.02 -0.01 0.15 -0.17 0.13 25 1 0.01 0.01 0.03 0.00 -0.00 0.01 -0.13 0.09 -0.12 26 6 0.05 0.01 0.08 0.01 0.00 0.01 -0.08 -0.09 -0.06 27 6 0.00 0.01 0.02 0.00 0.00 0.00 -0.03 -0.02 -0.01 28 1 -0.08 -0.06 0.02 -0.01 -0.01 0.01 0.17 0.15 -0.03 29 6 -0.01 0.00 -0.02 -0.00 0.00 -0.00 0.03 0.01 0.01 30 1 -0.05 -0.05 0.06 -0.01 -0.01 0.01 0.05 -0.01 0.02 31 1 0.00 0.01 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 32 6 -0.01 -0.00 -0.03 -0.00 -0.00 -0.00 0.01 0.02 0.03 33 1 0.17 0.06 -0.09 0.02 0.01 -0.01 -0.08 -0.05 0.02 34 1 -0.16 -0.06 0.13 -0.02 -0.01 0.02 0.24 0.07 -0.18 35 6 0.02 0.00 0.03 0.00 0.00 0.00 -0.03 -0.01 -0.02 36 1 -0.11 -0.02 -0.17 -0.02 0.00 -0.02 0.15 -0.06 0.16 37 6 -0.01 -0.01 -0.02 -0.00 -0.00 -0.00 0.03 0.02 0.01 38 1 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.01 0.02 -0.01 39 1 0.07 0.06 -0.03 0.01 0.01 -0.00 -0.15 -0.14 0.01 40 6 -0.02 0.02 -0.01 -0.00 0.00 0.00 0.04 -0.02 -0.02 41 1 0.03 -0.01 0.03 0.00 -0.01 -0.00 -0.02 0.19 0.15 42 1 0.01 -0.17 -0.15 0.00 -0.02 -0.02 -0.04 0.12 0.13 43 6 -0.01 -0.00 -0.02 -0.00 -0.00 -0.00 0.03 0.01 0.02 44 1 0.09 0.01 0.15 0.01 0.00 0.02 -0.11 0.03 -0.14 45 1 -0.02 -0.00 -0.03 -0.00 0.00 -0.00 0.00 -0.02 0.02 46 6 0.02 -0.01 0.02 0.00 -0.00 0.00 -0.04 0.01 0.00 47 1 0.07 0.06 -0.09 0.01 0.01 -0.01 -0.05 0.03 -0.00 48 6 0.01 -0.01 -0.02 0.00 -0.00 -0.00 -0.01 0.01 0.01 49 1 0.10 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0.00 0.00 -0.01 0.00 -0.01 68 6 0.01 -0.02 0.02 0.00 -0.00 0.00 -0.00 0.01 -0.02 69 1 -0.00 0.01 -0.05 -0.00 0.00 -0.00 -0.01 -0.00 0.05 70 1 0.07 -0.04 -0.21 0.01 -0.01 -0.03 -0.05 0.03 0.14 71 6 -0.02 0.02 -0.01 -0.00 0.00 -0.00 0.01 -0.01 0.01 72 1 0.11 0.04 0.02 0.02 0.00 0.01 -0.06 -0.02 -0.01 73 6 0.00 0.00 -0.01 -0.04 -0.01 0.04 -0.01 -0.00 0.00 74 6 0.00 0.00 -0.00 -0.02 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 0.00 0.00 0.00 -0.00 79 1 0.01 -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 0.02 0.03 0.00 0.00 0.00 -0.00 82 1 0.01 -0.01 0.01 -0.10 -0.01 -0.09 -0.01 -0.01 -0.01 83 1 -0.03 -0.02 -0.03 0.24 0.14 0.23 0.02 0.01 0.02 84 1 0.02 0.02 0.02 -0.19 -0.12 -0.18 -0.02 -0.01 -0.02 85 1 -0.25 -0.11 0.01 -0.03 -0.01 -0.00 0.16 -0.05 0.06 86 6 0.05 0.14 0.09 0.00 -0.00 -0.00 0.05 0.16 0.10 87 6 -0.01 -0.04 -0.03 -0.00 -0.00 -0.00 -0.01 -0.05 -0.03 88 1 0.06 0.07 0.10 0.00 0.00 -0.00 0.06 0.08 0.12 89 1 -0.16 -0.02 0.02 0.00 -0.00 -0.00 -0.17 -0.02 0.02 90 1 0.05 0.13 0.01 0.00 -0.00 0.00 0.05 0.14 0.01 91 6 -0.02 -0.04 -0.03 -0.00 0.00 0.00 -0.02 -0.05 -0.03 92 1 -0.03 0.11 0.08 -0.00 -0.00 -0.00 -0.03 0.12 0.09 93 1 0.06 0.12 0.01 0.00 -0.00 0.00 0.07 0.14 0.02 94 1 0.08 -0.12 0.07 0.00 -0.00 -0.00 0.09 -0.13 0.08 95 6 -0.02 -0.05 -0.02 -0.00 -0.00 0.00 -0.02 -0.05 -0.03 96 1 0.05 0.02 -0.15 0.00 -0.00 -0.00 0.06 0.03 -0.17 97 1 0.07 0.07 0.09 0.00 0.00 -0.00 0.08 0.08 0.10 98 1 -0.03 0.11 0.07 -0.00 -0.00 0.00 -0.03 0.13 0.08 166 167 168 A A A Frequencies -- 1308.7361 1310.3396 1314.1779 Red. masses -- 1.7028 1.7150 1.7177 Frc consts -- 1.7184 1.7350 1.7478 IR Inten -- 1.7236 0.4607 0.7362 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.00 0.00 0.00 0.01 0.01 0.00 2 1 -0.07 -0.10 0.02 -0.01 0.03 0.04 -0.07 -0.10 0.05 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 -0.01 -0.00 -0.00 -0.01 -0.01 6 6 0.00 0.01 0.02 -0.00 0.00 0.00 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 -0.00 -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 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-0.05 -0.05 -0.05 0.00 40 6 0.01 -0.01 -0.01 -0.01 0.05 0.03 0.01 -0.01 -0.02 41 1 -0.02 0.06 0.04 0.09 -0.30 -0.25 0.02 -0.02 0.00 42 1 0.00 -0.01 -0.00 -0.06 0.14 0.13 -0.02 0.07 0.06 43 6 0.01 0.00 0.02 -0.03 -0.01 -0.08 0.00 0.00 -0.00 44 1 -0.05 -0.02 -0.08 0.14 0.06 0.24 -0.07 -0.00 -0.11 45 1 0.02 0.01 0.02 -0.03 -0.03 -0.02 0.07 0.01 0.11 46 6 -0.01 0.02 -0.01 0.04 -0.09 0.06 -0.03 -0.01 0.02 47 1 -0.02 -0.02 0.02 0.05 0.05 -0.08 -0.01 0.01 -0.01 48 6 -0.03 0.06 -0.08 -0.01 0.02 -0.02 0.01 0.04 -0.00 49 1 0.07 -0.03 0.03 0.01 -0.00 0.01 -0.02 -0.07 0.07 50 1 0.16 -0.29 0.31 0.04 -0.07 0.07 0.06 -0.03 -0.01 51 6 -0.03 0.01 0.12 -0.01 -0.00 0.02 -0.03 -0.05 -0.01 52 1 -0.01 -0.04 -0.02 0.00 -0.00 -0.00 -0.00 -0.02 -0.04 53 6 0.04 -0.04 -0.02 0.01 -0.02 -0.01 -0.01 -0.03 -0.02 54 6 -0.02 0.01 0.01 -0.00 0.01 0.00 0.04 0.01 -0.03 55 1 0.11 0.09 0.00 0.04 0.04 -0.01 0.12 0.19 -0.13 56 1 -0.06 -0.08 -0.02 -0.03 -0.04 -0.00 -0.21 -0.25 0.17 57 6 0.01 -0.00 -0.03 0.00 0.00 -0.01 0.06 -0.01 -0.01 58 1 0.30 0.08 0.12 0.05 0.02 0.02 -0.30 0.04 -0.08 59 1 -0.33 -0.09 -0.08 -0.05 -0.02 -0.01 0.15 -0.06 0.07 60 6 0.01 -0.01 -0.01 0.00 -0.00 0.00 -0.08 0.07 0.09 61 1 0.02 -0.02 -0.05 -0.01 0.01 -0.01 0.08 -0.06 -0.07 62 6 0.03 -0.00 0.03 0.00 -0.00 0.00 -0.02 -0.08 -0.06 63 1 0.11 0.16 0.07 0.02 0.04 0.02 0.07 0.15 0.10 64 1 -0.12 -0.18 -0.14 -0.02 -0.04 -0.03 0.02 0.11 0.08 65 6 0.07 -0.05 -0.03 0.01 -0.01 -0.01 -0.03 0.00 0.01 66 1 -0.21 0.22 0.11 -0.05 0.05 0.02 -0.24 0.24 0.05 67 1 0.02 -0.04 -0.03 0.02 -0.02 -0.01 0.27 -0.24 -0.07 68 6 -0.01 0.00 0.07 -0.01 0.00 0.02 -0.04 -0.01 0.04 69 1 0.11 0.00 -0.36 0.02 -0.00 -0.07 -0.04 -0.04 0.15 70 1 -0.04 -0.02 0.11 -0.01 0.00 0.02 0.12 0.03 -0.31 71 6 -0.07 0.04 -0.06 -0.01 0.01 -0.01 0.09 0.07 -0.00 72 1 0.10 0.06 -0.01 0.00 0.01 -0.01 -0.05 -0.02 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 0.01 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 0.07 0.07 -0.03 0.07 -0.00 0.01 0.06 0.09 -0.05 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 0.00 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 0.01 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 0.00 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 -- 1315.3597 1315.8649 1316.0480 Red. masses -- 1.7256 1.5316 1.4323 Frc consts -- 1.7590 1.5625 1.4616 IR Inten -- 1.1140 2.3602 3.5502 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 0.04 0.04 -0.04 -0.04 -0.01 0.02 0.02 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 0.01 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 -0.00 -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 -0.01 0.00 -0.00 -0.01 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 0.00 -0.01 0.03 -0.01 0.01 0.01 -0.00 0.00 11 1 0.01 -0.00 0.00 -0.03 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 -0.01 0.01 -0.00 0.03 0.00 -0.00 0.01 14 1 0.00 -0.00 0.01 -0.01 0.00 -0.02 -0.00 -0.00 -0.00 15 6 -0.00 0.00 0.00 -0.01 0.00 0.02 -0.02 0.00 0.02 16 1 0.00 0.01 0.00 0.02 0.05 0.02 0.03 0.06 0.03 17 1 -0.01 -0.03 -0.01 -0.06 -0.15 -0.05 -0.08 -0.19 -0.06 18 6 0.00 0.00 0.00 0.02 0.00 0.01 0.03 0.00 0.01 19 1 0.00 -0.00 0.00 0.00 -0.02 0.01 0.00 -0.03 0.01 20 1 0.01 -0.01 0.00 0.03 -0.05 0.02 0.04 -0.06 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 -0.05 0.02 -0.00 0.03 -0.01 0.00 -0.02 0.01 -0.00 24 1 0.23 -0.19 0.03 -0.18 0.16 -0.04 0.11 -0.10 0.02 25 1 -0.08 0.09 0.02 0.08 -0.08 -0.00 -0.05 0.05 -0.00 26 6 0.00 -0.02 0.03 0.01 0.03 -0.02 -0.01 -0.02 0.01 27 6 0.08 0.03 -0.03 -0.06 -0.02 0.02 0.04 0.01 -0.01 28 1 -0.05 -0.02 0.02 0.03 0.01 -0.01 -0.02 -0.01 0.01 29 6 -0.01 -0.05 0.06 0.01 0.03 -0.04 -0.00 -0.02 0.02 30 1 0.02 0.06 -0.07 -0.01 -0.06 0.07 0.01 0.04 -0.05 31 1 0.00 0.07 -0.09 -0.00 -0.04 0.04 0.00 0.02 -0.02 32 6 0.03 -0.00 -0.00 -0.03 0.00 0.00 0.02 -0.00 -0.00 33 1 0.17 -0.03 -0.11 -0.10 0.03 0.07 0.05 -0.01 -0.03 34 1 -0.26 0.03 0.14 0.18 -0.02 -0.10 -0.10 0.01 0.06 35 6 -0.06 0.02 -0.06 0.05 -0.02 0.04 -0.03 0.02 -0.02 36 1 0.03 0.01 0.04 -0.02 0.00 -0.02 0.01 -0.00 0.01 37 6 0.04 0.02 0.01 -0.02 -0.01 -0.01 0.01 0.00 0.00 38 1 -0.17 -0.19 -0.06 0.13 0.15 0.05 -0.08 -0.09 -0.03 39 1 0.08 0.12 0.05 -0.08 -0.10 -0.04 0.05 0.07 0.02 40 6 0.00 0.02 -0.02 -0.00 -0.02 0.02 0.00 0.01 -0.01 41 1 0.05 -0.02 0.00 -0.04 -0.00 -0.02 0.02 0.01 0.02 42 1 -0.07 0.00 0.02 0.04 0.01 -0.00 -0.02 -0.02 -0.01 43 6 -0.03 -0.00 -0.02 0.02 0.00 0.01 -0.01 -0.00 -0.01 44 1 -0.10 -0.05 -0.19 0.06 0.04 0.12 -0.03 -0.02 -0.06 45 1 0.16 0.06 0.24 -0.11 -0.04 -0.16 0.06 0.03 0.09 46 6 -0.01 -0.03 0.04 0.00 0.03 -0.02 0.00 -0.01 0.01 47 1 -0.01 0.01 -0.01 0.01 -0.02 0.01 -0.01 0.01 -0.00 48 6 -0.00 0.02 -0.02 -0.01 0.03 -0.02 0.00 -0.02 0.02 49 1 0.10 -0.18 0.18 0.08 -0.16 0.17 -0.07 0.14 -0.15 50 1 -0.06 0.12 -0.13 -0.03 0.07 -0.09 0.03 -0.07 0.08 51 6 -0.04 -0.06 -0.01 -0.04 -0.06 0.00 0.03 0.05 0.00 52 1 0.04 0.08 0.02 0.03 0.05 0.01 -0.03 -0.04 -0.01 53 6 0.04 0.02 0.03 0.03 0.01 0.02 -0.03 -0.01 -0.02 54 6 -0.03 -0.04 0.03 -0.02 -0.03 0.02 0.02 0.03 -0.02 55 1 0.06 0.10 -0.05 0.10 0.13 -0.07 -0.08 -0.11 0.06 56 1 0.04 0.04 -0.01 -0.02 -0.03 0.03 0.02 0.02 -0.03 57 6 0.05 0.01 0.03 0.05 0.01 0.02 -0.04 -0.01 -0.02 58 1 0.07 -0.03 0.01 0.01 -0.01 0.00 -0.01 0.01 -0.00 59 1 -0.23 0.02 -0.09 -0.15 0.00 -0.06 0.14 -0.00 0.05 60 6 -0.02 0.04 -0.08 -0.03 0.04 -0.04 0.02 -0.04 0.04 61 1 -0.00 -0.03 0.04 0.00 -0.02 0.02 -0.00 0.02 -0.02 62 6 0.02 0.01 0.02 0.01 -0.01 0.01 -0.01 0.01 -0.01 63 1 -0.06 -0.24 -0.20 -0.03 -0.15 -0.13 0.03 0.13 0.12 64 1 0.03 0.17 0.13 0.03 0.15 0.11 -0.02 -0.13 -0.10 65 6 0.01 0.04 -0.00 0.00 0.03 -0.00 -0.00 -0.03 0.00 66 1 0.02 -0.00 0.07 -0.04 0.05 0.07 0.03 -0.04 -0.06 67 1 0.00 -0.06 -0.06 0.06 -0.10 -0.07 -0.05 0.09 0.06 68 6 -0.00 0.00 -0.04 -0.01 0.00 -0.02 0.01 -0.00 0.02 69 1 0.03 -0.02 -0.05 0.03 -0.03 -0.04 -0.02 0.03 0.04 70 1 -0.05 0.04 0.18 -0.02 0.04 0.09 0.02 -0.03 -0.08 71 6 -0.02 -0.04 0.02 0.01 -0.02 0.01 -0.00 0.02 -0.01 72 1 0.06 0.03 -0.00 0.01 0.02 -0.01 -0.02 -0.02 0.01 73 6 0.00 0.01 0.00 0.01 0.03 0.01 0.01 0.04 0.01 74 6 -0.01 -0.01 -0.01 -0.05 -0.04 -0.07 -0.07 -0.05 -0.09 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 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 78 1 -0.00 -0.00 0.01 0.00 0.01 -0.03 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 0.02 -0.01 0.00 -0.03 0.01 -0.00 -0.00 0.00 -0.00 81 1 0.02 -0.03 0.02 0.10 -0.16 0.13 0.12 -0.20 0.16 82 1 -0.01 0.03 -0.02 -0.05 0.17 -0.12 -0.06 0.22 -0.15 83 1 0.06 0.02 0.05 0.33 0.12 0.31 0.41 0.15 0.38 84 1 0.03 0.02 0.03 0.20 0.09 0.17 0.25 0.11 0.21 85 1 -0.07 -0.05 0.03 0.01 -0.01 0.01 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 0.00 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 0.01 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 -0.00 -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 -- 1317.6231 1317.8769 1333.2518 Red. masses -- 1.7025 1.1738 1.3432 Frc consts -- 1.7415 1.2011 1.4067 IR Inten -- 0.0686 3.0874 1.0090 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 1 -0.02 -0.03 -0.00 0.00 -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 0.01 0.01 0.01 -0.02 -0.05 -0.02 -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 0.02 -0.01 0.01 -0.03 0.02 -0.00 10 1 -0.11 0.03 -0.05 0.38 -0.09 0.17 0.17 -0.03 0.08 11 1 0.10 -0.02 0.04 -0.33 0.05 -0.13 0.25 -0.09 0.15 12 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.01 0.03 13 1 -0.03 0.01 -0.13 0.12 -0.03 0.46 -0.08 0.01 -0.16 14 1 0.02 -0.00 0.09 -0.08 0.01 -0.30 -0.11 0.07 -0.26 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 0.01 0.01 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 0.00 -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 0.02 0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 24 1 0.14 -0.16 0.09 0.04 -0.04 0.02 0.00 -0.00 0.00 25 1 -0.19 0.16 -0.11 -0.05 0.04 -0.02 -0.00 0.00 -0.00 26 6 -0.07 -0.07 0.00 -0.01 -0.02 0.00 -0.00 -0.00 0.00 27 6 0.01 0.01 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 28 1 -0.03 -0.03 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 29 6 0.00 -0.03 -0.02 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 30 1 -0.05 0.18 -0.19 -0.01 0.04 -0.04 0.00 0.00 -0.00 31 1 0.04 -0.13 0.20 0.01 -0.02 0.03 0.00 0.00 -0.00 32 6 0.06 -0.01 -0.04 0.01 -0.00 -0.01 -0.00 -0.00 0.00 33 1 -0.26 -0.00 0.17 -0.04 -0.00 0.03 0.00 -0.00 -0.00 34 1 0.10 -0.01 -0.06 0.00 -0.00 -0.00 0.00 -0.00 0.00 35 6 -0.03 0.10 0.07 -0.01 0.02 0.01 -0.00 0.00 -0.00 36 1 0.04 -0.08 -0.06 0.01 -0.02 -0.01 0.00 -0.00 -0.00 37 6 -0.05 -0.06 -0.01 -0.01 -0.01 -0.00 0.00 -0.00 0.00 38 1 -0.09 -0.10 -0.02 -0.03 -0.03 -0.01 -0.00 -0.00 -0.00 39 1 0.24 0.29 0.05 0.06 0.07 0.01 0.00 0.00 0.00 40 6 -0.02 0.05 0.04 -0.00 0.01 0.01 0.00 0.00 -0.00 41 1 -0.03 0.12 0.11 -0.00 0.03 0.02 -0.00 0.00 -0.00 42 1 0.06 -0.24 -0.21 0.00 -0.05 -0.04 -0.01 -0.00 0.00 43 6 -0.03 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 44 1 0.14 -0.05 0.19 0.02 -0.01 0.03 -0.00 -0.00 -0.00 45 1 -0.09 0.05 -0.19 -0.01 0.01 -0.02 0.00 0.00 0.00 46 6 0.10 0.01 -0.06 0.02 -0.00 -0.01 0.00 0.00 -0.00 47 1 -0.05 -0.01 0.05 -0.01 -0.00 0.01 0.00 -0.00 0.00 48 6 -0.00 0.02 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 49 1 0.02 -0.05 0.05 0.00 -0.01 0.01 -0.00 0.00 -0.00 50 1 0.02 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 51 6 -0.01 -0.02 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 0.01 -0.01 -0.00 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 0.07 0.08 -0.05 0.01 0.01 -0.01 -0.00 -0.00 0.00 56 1 -0.06 -0.07 0.05 -0.01 -0.01 0.01 -0.00 -0.00 0.00 57 6 0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 58 1 -0.05 0.01 -0.01 -0.01 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 -0.02 0.02 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 61 1 0.01 -0.00 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 62 6 -0.01 -0.02 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 63 1 0.01 0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 64 1 0.01 0.05 0.04 0.00 0.01 0.01 0.00 0.00 -0.00 65 6 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 66 1 -0.07 0.07 0.02 -0.01 0.01 0.00 0.00 -0.00 0.00 67 1 0.08 -0.08 -0.03 0.01 -0.01 -0.00 -0.00 0.00 0.00 68 6 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 69 1 0.01 -0.02 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 70 1 0.02 0.02 -0.04 0.00 0.00 -0.01 0.00 -0.00 -0.00 71 6 0.02 0.02 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 72 1 -0.03 -0.01 -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 0.01 -0.01 -0.01 -0.02 0.03 0.05 0.02 0.03 -0.11 76 6 -0.02 -0.00 0.00 0.06 0.01 -0.01 0.10 -0.05 0.00 77 1 -0.01 -0.00 0.01 0.02 0.00 -0.05 -0.07 -0.05 0.31 78 1 -0.01 -0.03 0.11 0.03 0.09 -0.38 -0.15 -0.07 0.49 79 1 0.03 -0.02 -0.01 -0.10 0.05 0.02 -0.27 0.13 0.00 80 1 0.11 -0.04 0.01 -0.36 0.15 -0.03 -0.48 0.17 0.07 81 1 0.00 -0.00 0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00 82 1 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 83 1 0.00 0.00 0.00 -0.02 -0.01 -0.02 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 0.01 0.02 -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 -0.00 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 -- 1338.1646 1339.0178 1340.5431 Red. masses -- 1.6879 1.9257 1.2759 Frc consts -- 1.7809 2.0343 1.3509 IR Inten -- 14.2189 10.8490 0.1221 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.02 0.03 0.01 0.00 -0.00 -0.00 -0.00 2 1 0.34 0.41 -0.16 -0.15 -0.27 -0.00 -0.00 0.01 0.02 3 8 0.01 -0.00 0.01 -0.00 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 0.02 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 6 -0.01 -0.01 -0.02 0.00 -0.00 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 -0.02 0.01 -0.03 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 0.01 -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 0.00 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 -0.04 -0.02 -0.01 16 1 -0.01 -0.01 -0.00 0.01 0.02 0.01 0.20 0.35 0.15 17 1 0.00 -0.00 0.00 -0.00 0.00 0.00 0.03 0.07 0.07 18 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.00 19 1 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.01 -0.26 0.02 20 1 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.04 -0.27 0.01 21 6 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 22 6 0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 23 6 0.04 -0.04 -0.02 0.05 -0.04 -0.00 0.00 -0.00 0.00 24 1 -0.14 0.14 -0.08 -0.14 0.13 -0.06 -0.01 0.01 -0.00 25 1 -0.09 0.10 -0.03 -0.14 0.13 -0.05 -0.00 0.00 -0.00 26 6 -0.02 0.06 0.05 -0.05 0.03 0.02 0.00 -0.00 0.00 27 6 -0.04 0.04 0.03 -0.04 0.04 0.01 0.00 -0.00 -0.00 28 1 0.09 -0.11 -0.16 0.06 -0.06 -0.12 -0.00 0.00 0.00 29 6 0.02 -0.02 -0.00 0.03 -0.02 0.01 0.00 0.00 0.00 30 1 -0.04 0.04 -0.02 -0.02 0.04 -0.02 0.00 0.00 -0.00 31 1 0.06 0.02 0.01 0.05 0.03 -0.01 -0.00 -0.00 -0.00 32 6 0.03 -0.04 -0.03 0.02 -0.03 -0.00 -0.00 -0.00 0.00 33 1 -0.02 0.00 0.04 0.01 -0.02 0.00 0.00 -0.00 -0.00 34 1 -0.15 -0.03 0.08 -0.07 0.00 0.02 -0.00 0.00 -0.00 35 6 -0.05 0.06 0.02 -0.05 0.06 -0.00 -0.00 0.00 -0.00 36 1 0.15 -0.23 -0.07 0.19 -0.22 -0.01 0.00 0.00 0.00 37 6 0.02 -0.03 -0.02 0.03 -0.02 -0.00 0.00 -0.00 0.00 38 1 0.04 0.05 -0.08 -0.00 0.01 -0.08 0.00 0.00 -0.00 39 1 -0.03 0.02 0.05 -0.04 0.01 0.05 -0.00 -0.00 0.00 40 6 0.03 -0.04 -0.03 0.04 -0.03 -0.01 -0.00 0.00 0.00 41 1 -0.01 0.09 0.07 -0.02 0.09 0.05 0.00 -0.00 -0.00 42 1 0.01 0.05 0.05 0.01 0.04 0.05 0.00 -0.01 -0.01 43 6 0.02 -0.03 -0.01 0.03 -0.03 0.00 0.00 -0.00 0.00 44 1 -0.04 0.03 -0.02 -0.05 0.02 -0.03 -0.00 -0.00 -0.00 45 1 0.02 -0.06 0.05 -0.01 -0.05 -0.00 0.00 0.00 -0.00 46 6 -0.08 0.06 0.02 -0.06 0.05 -0.00 -0.00 0.00 -0.00 47 1 0.29 -0.14 -0.02 0.22 -0.16 0.02 0.00 -0.00 0.00 48 6 -0.02 0.04 -0.03 0.02 -0.05 0.07 0.00 -0.00 -0.00 49 1 0.05 -0.08 0.09 -0.13 0.17 -0.17 0.00 -0.00 -0.00 50 1 0.08 -0.14 0.12 -0.10 0.17 -0.18 0.00 -0.00 0.00 51 6 0.02 -0.02 0.02 -0.01 0.02 -0.06 -0.00 0.00 0.01 52 1 0.02 -0.04 -0.01 -0.07 0.04 0.15 0.01 -0.00 -0.02 53 6 0.02 -0.05 0.01 0.01 0.04 -0.07 -0.00 -0.00 0.01 54 6 -0.02 0.00 -0.01 0.02 -0.00 0.04 -0.00 -0.00 -0.00 55 1 0.08 0.07 -0.02 -0.01 0.02 0.00 -0.00 -0.00 -0.00 56 1 -0.01 -0.00 -0.04 -0.01 -0.05 0.04 -0.00 0.00 0.00 57 6 -0.02 0.01 -0.02 0.02 -0.02 0.03 0.00 -0.00 -0.00 58 1 0.03 0.03 0.01 -0.03 -0.06 -0.02 0.00 0.01 0.00 59 1 0.05 -0.01 0.03 -0.06 0.03 -0.05 0.00 -0.00 0.00 60 6 0.03 -0.03 0.04 -0.03 0.04 -0.08 -0.00 0.00 0.01 61 1 -0.07 0.16 -0.13 0.04 -0.20 0.33 0.01 0.00 -0.02 62 6 -0.02 0.00 -0.01 0.01 -0.01 0.04 0.00 -0.00 -0.00 63 1 -0.03 0.02 0.04 0.05 0.01 -0.06 -0.00 0.00 0.00 64 1 0.03 -0.02 -0.01 -0.10 -0.02 -0.01 0.01 0.00 0.00 65 6 -0.02 0.01 -0.01 0.02 -0.02 0.04 0.00 -0.00 -0.00 66 1 0.00 -0.02 -0.01 -0.03 0.06 -0.00 -0.00 -0.00 0.00 67 1 0.07 -0.06 -0.04 0.01 0.01 0.05 -0.01 0.00 -0.00 68 6 -0.01 0.02 -0.01 -0.00 -0.03 0.06 0.00 0.00 -0.01 69 1 -0.01 -0.02 0.08 0.04 0.01 -0.18 -0.01 0.00 0.02 70 1 -0.01 0.04 0.02 0.03 -0.05 -0.09 -0.01 0.00 0.02 71 6 0.04 -0.01 0.02 -0.03 0.05 -0.08 -0.00 -0.00 0.01 72 1 -0.13 0.03 -0.08 0.13 -0.20 0.20 -0.00 0.01 -0.00 73 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.04 -0.10 0.07 74 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.04 0.02 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 -0.01 -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 0.01 0.00 -0.00 -0.01 0.01 -0.01 -0.06 0.24 -0.15 82 1 0.00 -0.00 0.01 -0.01 0.02 -0.02 -0.19 0.55 -0.37 83 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.03 0.02 84 1 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.19 -0.05 -0.18 85 1 -0.14 -0.22 0.12 -0.03 0.10 -0.05 0.01 0.00 -0.00 86 6 -0.00 -0.02 -0.01 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 -0.01 -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 -0.01 -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 -0.01 -0.01 0.00 -0.00 0.00 -0.00 0.01 -0.00 93 1 -0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.00 94 1 -0.00 0.01 -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 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 97 1 -0.01 -0.01 -0.01 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 -0.00 178 179 180 A A A Frequencies -- 1342.1745 1344.8236 1346.0806 Red. masses -- 1.7367 1.3991 1.6502 Frc consts -- 1.8433 1.4909 1.7617 IR Inten -- 3.8924 11.0727 1.0833 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.00 -0.04 -0.01 -0.00 -0.00 -0.00 -0.00 2 1 0.24 0.27 -0.12 0.31 0.36 -0.16 0.06 0.08 -0.02 3 8 0.00 -0.00 0.01 0.00 -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 0.01 0.00 0.00 0.02 0.01 -0.00 0.00 -0.00 6 6 -0.01 -0.00 0.00 -0.02 -0.00 -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 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 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 0.02 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 17 1 0.01 0.01 0.01 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 -0.02 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 20 1 0.00 -0.02 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 0.01 0.00 0.00 0.00 0.00 23 6 -0.06 0.05 -0.03 0.00 -0.01 0.02 -0.02 -0.02 -0.00 24 1 0.20 -0.20 0.06 -0.05 0.06 -0.02 0.08 -0.03 -0.04 25 1 0.20 -0.17 0.07 -0.05 0.03 -0.00 -0.07 0.08 0.04 26 6 0.02 -0.01 -0.00 0.03 -0.01 -0.01 0.02 0.02 -0.00 27 6 0.01 -0.01 0.04 0.02 -0.01 -0.03 0.06 0.07 0.01 28 1 0.10 -0.08 -0.07 -0.14 0.07 0.12 -0.24 -0.24 -0.02 29 6 -0.01 0.01 -0.02 -0.01 0.00 0.01 -0.04 -0.03 -0.00 30 1 -0.02 -0.04 0.03 0.02 0.00 -0.01 -0.04 -0.00 -0.02 31 1 -0.00 -0.01 0.03 -0.02 0.00 -0.02 0.02 0.07 -0.04 32 6 0.01 0.01 -0.02 -0.03 0.01 0.02 -0.09 -0.02 0.05 33 1 -0.12 0.03 0.08 0.08 0.00 -0.05 0.25 0.02 -0.14 34 1 -0.01 -0.03 0.03 0.07 0.01 -0.04 0.32 -0.03 -0.20 35 6 0.04 -0.03 0.04 0.02 -0.01 -0.02 0.05 0.05 0.02 36 1 -0.18 0.10 -0.10 0.01 0.07 0.07 0.06 -0.15 -0.21 37 6 -0.02 0.01 -0.02 -0.02 -0.00 0.02 -0.03 -0.02 0.00 38 1 0.01 -0.01 0.04 0.02 0.03 0.02 0.06 0.07 0.02 39 1 0.03 0.01 -0.04 0.02 0.01 0.00 0.04 0.04 0.00 40 6 -0.01 -0.01 -0.02 -0.02 0.02 0.02 -0.01 -0.08 -0.06 41 1 0.01 0.00 0.03 -0.01 -0.05 -0.05 -0.10 0.24 0.20 42 1 -0.05 0.10 0.08 0.03 -0.08 -0.08 -0.04 0.26 0.20 43 6 -0.02 0.01 -0.02 -0.01 0.00 0.01 -0.03 -0.04 -0.01 44 1 0.04 0.01 0.06 0.01 -0.03 -0.00 0.02 -0.05 0.04 45 1 0.01 0.01 0.03 -0.00 0.03 -0.02 0.05 0.03 0.02 46 6 0.04 -0.04 0.04 0.02 0.00 -0.03 0.07 0.05 -0.01 47 1 -0.12 0.19 -0.08 -0.07 -0.03 0.06 -0.27 0.02 0.23 48 6 -0.03 0.02 0.02 0.02 -0.04 0.04 0.01 0.00 0.01 49 1 -0.04 -0.01 0.03 -0.12 0.23 -0.25 -0.03 0.00 -0.01 50 1 0.03 -0.06 0.01 -0.06 0.11 -0.10 -0.00 0.04 -0.05 51 6 0.04 -0.01 -0.07 -0.03 0.03 0.04 -0.02 -0.03 -0.01 52 1 -0.12 -0.04 0.30 0.05 0.01 -0.20 0.09 0.14 -0.01 53 6 0.05 -0.02 -0.08 0.04 -0.03 -0.02 -0.01 -0.02 0.00 54 6 -0.02 -0.01 0.04 -0.01 -0.01 0.01 0.03 0.04 -0.02 55 1 0.11 0.10 0.00 0.11 0.15 -0.07 -0.10 -0.12 0.06 56 1 0.02 -0.00 -0.05 -0.05 -0.06 0.03 -0.09 -0.11 0.05 57 6 -0.01 0.00 0.03 0.01 -0.02 -0.01 0.01 0.02 0.00 58 1 0.02 -0.06 -0.01 0.04 0.03 0.03 -0.02 0.01 -0.01 59 1 0.01 0.06 -0.02 -0.03 -0.03 -0.01 0.00 0.01 0.01 60 6 0.03 -0.00 -0.07 -0.03 0.04 0.00 -0.01 -0.02 0.00 61 1 -0.12 0.05 0.26 0.11 -0.12 -0.01 -0.03 -0.01 0.03 62 6 -0.03 -0.00 0.04 0.01 -0.02 0.01 0.01 0.01 0.00 63 1 0.00 0.01 -0.03 0.05 0.04 0.01 -0.00 -0.02 -0.00 64 1 -0.07 -0.05 -0.02 -0.06 -0.02 -0.02 0.01 -0.03 -0.03 65 6 -0.02 0.00 0.04 0.01 -0.02 -0.00 0.01 0.01 0.01 66 1 0.00 0.01 -0.04 -0.06 0.07 0.01 0.02 -0.01 0.02 67 1 0.12 -0.08 0.02 0.04 -0.03 0.00 -0.01 -0.02 -0.02 68 6 -0.04 -0.01 0.08 0.02 -0.02 -0.05 -0.00 0.02 0.02 69 1 0.06 -0.04 -0.16 -0.06 0.00 0.15 0.02 0.02 -0.09 70 1 0.07 0.00 -0.18 -0.10 0.00 0.30 0.01 -0.01 -0.07 71 6 0.04 0.04 -0.06 -0.02 0.07 -0.03 -0.02 -0.03 -0.00 72 1 -0.08 -0.18 0.07 -0.01 -0.24 0.24 0.12 0.11 -0.06 73 6 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 74 6 0.00 0.00 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 0.02 -0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 82 1 -0.01 0.04 -0.02 0.00 -0.01 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 -0.01 -0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 85 1 -0.08 -0.17 0.12 -0.09 -0.20 0.12 0.01 -0.02 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 0.01 -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 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 181 182 183 A A A Frequencies -- 1346.9293 1348.0091 1358.5581 Red. masses -- 1.6159 1.5949 1.3070 Frc consts -- 1.7272 1.7076 1.4212 IR Inten -- 1.8402 17.6886 0.0200 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.00 -0.02 -0.01 0.00 0.00 -0.00 -0.00 2 1 -0.14 -0.10 0.12 0.15 0.09 -0.11 -0.01 0.00 0.01 3 8 0.00 0.01 -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 -0.01 -0.00 0.01 0.02 0.00 -0.00 -0.00 -0.00 6 6 0.01 0.00 0.00 -0.02 -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 -0.00 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 -0.01 -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 0.00 -0.00 -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 -0.00 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 -0.04 0.04 -0.05 -0.01 0.03 -0.02 -0.00 -0.00 -0.00 24 1 0.20 -0.21 0.04 0.05 -0.06 0.03 0.03 -0.02 -0.00 25 1 0.18 -0.14 0.06 0.11 -0.10 0.01 -0.03 0.03 0.00 26 6 -0.02 0.02 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 27 6 -0.02 0.03 0.08 -0.04 -0.02 0.02 0.03 0.03 0.00 28 1 0.23 -0.23 -0.25 0.18 0.02 -0.08 -0.21 -0.24 -0.04 29 6 0.00 -0.01 -0.03 0.01 0.01 -0.01 0.01 0.04 -0.05 30 1 -0.05 -0.02 0.03 0.00 -0.01 0.01 -0.03 -0.18 0.20 31 1 0.05 0.02 0.02 0.01 -0.02 0.03 -0.03 -0.14 0.15 32 6 0.02 -0.01 -0.03 0.04 0.01 -0.03 0.00 -0.00 0.00 33 1 -0.15 0.03 0.11 -0.18 0.00 0.11 0.03 -0.01 -0.02 34 1 -0.03 -0.03 0.03 -0.13 -0.01 0.09 -0.03 0.01 0.02 35 6 0.01 0.01 0.06 -0.01 -0.02 0.02 -0.02 -0.00 -0.03 36 1 -0.09 -0.08 -0.19 -0.06 0.05 0.03 0.17 0.02 0.26 37 6 0.00 0.00 -0.04 0.00 0.00 -0.01 -0.04 -0.05 -0.01 38 1 0.01 -0.02 -0.00 -0.01 -0.01 -0.00 0.13 0.15 0.02 39 1 0.00 0.01 -0.02 0.00 0.00 -0.01 0.18 0.20 0.03 40 6 0.02 -0.04 -0.05 0.00 0.02 0.01 0.00 0.00 -0.00 41 1 -0.01 0.11 0.10 0.04 -0.08 -0.06 0.01 -0.02 -0.01 42 1 -0.09 0.23 0.21 -0.00 -0.05 -0.03 -0.02 0.02 0.02 43 6 0.00 -0.01 -0.03 0.01 0.01 -0.01 0.04 0.01 0.06 44 1 0.02 0.03 0.05 0.01 0.03 0.01 -0.15 -0.02 -0.24 45 1 0.01 -0.04 0.04 -0.03 -0.03 -0.01 -0.11 -0.02 -0.17 46 6 -0.00 -0.01 0.06 -0.02 -0.02 0.02 -0.01 -0.03 0.03 47 1 -0.00 0.14 -0.08 0.10 0.05 -0.13 0.04 0.21 -0.24 48 6 0.02 -0.03 0.00 0.05 -0.01 0.03 -0.00 0.00 0.00 49 1 -0.01 0.11 -0.12 -0.10 0.10 -0.12 0.01 -0.03 0.03 50 1 -0.05 0.07 -0.03 -0.03 0.14 -0.17 -0.00 0.01 -0.01 51 6 -0.02 0.04 0.05 -0.07 -0.07 0.01 -0.01 -0.02 -0.02 52 1 0.02 -0.06 -0.24 0.25 0.34 -0.15 0.05 0.16 0.14 53 6 -0.01 0.02 0.02 -0.00 -0.04 0.01 -0.00 0.00 0.00 54 6 -0.01 -0.03 -0.00 0.06 0.08 -0.04 0.00 -0.00 -0.00 55 1 0.06 0.09 -0.07 -0.16 -0.21 0.11 0.01 0.02 -0.01 56 1 0.04 0.06 0.01 -0.24 -0.29 0.14 -0.01 -0.01 0.01 57 6 0.01 -0.02 -0.01 0.02 0.03 -0.01 -0.04 -0.00 -0.01 58 1 0.03 0.03 0.03 -0.04 0.04 -0.02 0.13 0.01 0.04 59 1 -0.03 -0.04 -0.01 -0.01 -0.00 0.02 0.18 0.01 0.06 60 6 -0.02 0.04 0.03 -0.04 -0.03 0.01 -0.02 0.02 0.01 61 1 0.14 -0.09 -0.14 -0.03 -0.05 0.03 0.14 -0.15 -0.06 62 6 0.01 -0.02 -0.01 0.03 0.02 -0.01 0.01 0.03 0.03 63 1 0.02 0.01 0.00 0.01 -0.00 0.01 -0.05 -0.14 -0.11 64 1 0.01 0.05 0.03 -0.00 -0.06 -0.06 -0.04 -0.11 -0.08 65 6 0.01 -0.02 -0.02 0.02 0.02 0.01 0.03 -0.03 -0.01 66 1 -0.04 0.03 0.01 0.01 0.01 0.06 -0.13 0.13 0.05 67 1 -0.06 0.06 0.01 -0.01 -0.07 -0.06 -0.09 0.10 0.04 68 6 0.03 -0.02 -0.07 0.00 0.03 0.03 -0.00 -0.00 -0.00 69 1 -0.07 0.01 0.17 0.05 0.03 -0.14 -0.00 -0.01 0.02 70 1 -0.08 0.01 0.27 -0.01 -0.03 -0.04 0.01 0.01 -0.02 71 6 -0.02 0.03 0.02 -0.06 -0.05 -0.01 0.03 0.00 0.01 72 1 -0.04 -0.08 0.10 0.27 0.19 -0.07 -0.21 -0.01 -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 0.00 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 0.01 -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 0.08 0.08 -0.05 -0.11 -0.09 0.03 0.01 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 -0.00 -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 -0.00 184 185 186 A A A Frequencies -- 1358.5724 1362.5556 1367.7315 Red. masses -- 1.3070 1.2617 1.2666 Frc consts -- 1.4213 1.3802 1.3960 IR Inten -- 0.0589 26.1705 0.1859 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.02 -0.04 -0.03 -0.00 0.00 0.00 2 1 -0.01 0.01 0.02 -0.06 0.51 0.47 -0.00 -0.01 -0.00 3 8 0.00 0.00 -0.00 0.01 0.01 0.00 0.00 0.00 -0.00 4 3 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 5 8 -0.00 -0.00 -0.00 -0.05 -0.07 -0.02 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.03 0.05 0.00 -0.00 -0.00 -0.00 7 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.04 0.00 0.03 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 -0.06 0.02 -0.06 10 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.50 -0.10 0.26 11 1 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.32 -0.08 0.10 12 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.06 -0.01 0.06 13 1 0.00 -0.00 0.00 -0.01 -0.00 -0.01 -0.19 0.03 -0.44 14 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.07 0.04 -0.35 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 0.01 0.01 0.00 -0.00 -0.00 17 1 0.00 0.00 0.00 0.02 0.03 0.02 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 -0.02 0.00 0.00 -0.01 0.00 20 1 0.00 -0.00 0.00 0.01 -0.02 0.01 0.00 -0.01 0.00 21 6 -0.00 0.00 -0.00 -0.00 0.01 -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 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 24 1 0.02 -0.02 -0.00 -0.05 0.04 -0.01 0.00 -0.00 0.00 25 1 -0.02 0.02 0.00 -0.03 0.03 -0.00 0.00 -0.00 -0.00 26 6 -0.00 0.00 0.00 0.01 0.00 0.03 -0.00 -0.00 0.00 27 6 0.02 0.02 0.00 0.02 -0.02 -0.01 0.00 -0.00 0.00 28 1 -0.14 -0.17 -0.03 -0.04 0.06 0.08 0.00 -0.00 -0.00 29 6 0.00 0.03 -0.03 -0.00 0.01 -0.01 0.00 0.00 -0.00 30 1 -0.02 -0.12 0.14 0.00 0.01 -0.01 0.00 -0.00 0.00 31 1 -0.02 -0.09 0.10 -0.01 -0.05 0.06 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 0.02 -0.00 -0.01 -0.01 0.01 0.01 0.00 -0.00 -0.00 34 1 -0.02 0.01 0.01 -0.04 -0.03 0.04 -0.00 -0.00 0.00 35 6 -0.01 -0.00 -0.02 0.00 0.01 0.02 -0.00 -0.00 -0.00 36 1 0.11 0.01 0.17 -0.01 -0.01 -0.03 -0.00 0.00 0.00 37 6 -0.03 -0.03 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 38 1 0.09 0.10 0.01 0.03 0.03 -0.00 0.00 0.00 0.00 39 1 0.12 0.14 0.02 0.01 0.02 0.00 0.00 0.00 -0.00 40 6 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 41 1 0.01 -0.01 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.00 42 1 -0.01 0.02 0.02 0.01 -0.05 -0.04 -0.01 -0.01 0.00 43 6 0.02 0.00 0.04 -0.01 0.00 -0.02 -0.00 0.00 -0.00 44 1 -0.10 -0.02 -0.16 0.02 0.01 0.04 0.00 0.00 0.00 45 1 -0.07 -0.01 -0.12 0.07 0.01 0.11 0.00 0.00 0.00 46 6 -0.00 -0.02 0.02 -0.02 0.01 0.01 -0.00 -0.00 0.00 47 1 0.03 0.15 -0.16 0.10 -0.02 -0.03 0.00 0.00 -0.00 48 6 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 49 1 -0.00 0.03 -0.03 0.00 -0.01 0.01 0.00 -0.00 0.00 50 1 0.00 -0.02 0.03 -0.02 0.03 -0.03 0.00 -0.00 0.00 51 6 0.01 0.03 0.02 -0.00 -0.00 -0.01 0.00 0.00 -0.00 52 1 -0.09 -0.25 -0.19 0.00 0.03 0.04 -0.00 -0.00 0.00 53 6 -0.00 0.00 -0.00 0.00 0.01 0.01 -0.00 0.00 0.00 54 6 -0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.00 55 1 -0.02 -0.03 0.02 -0.05 -0.06 0.04 -0.00 -0.00 0.00 56 1 0.02 0.02 -0.02 -0.05 -0.06 0.04 -0.00 -0.00 -0.00 57 6 0.06 0.00 0.02 -0.01 -0.00 0.00 0.00 0.00 0.00 58 1 -0.19 -0.02 -0.07 0.02 -0.01 0.00 -0.00 -0.00 -0.00 59 1 -0.26 -0.02 -0.09 0.02 0.01 0.00 -0.00 0.00 -0.00 60 6 0.03 -0.03 -0.01 -0.01 0.01 -0.02 0.00 -0.00 0.00 61 1 -0.20 0.21 0.08 0.01 -0.05 0.10 -0.00 0.00 -0.00 62 6 -0.02 -0.05 -0.04 0.00 -0.01 -0.00 -0.00 0.00 0.00 63 1 0.07 0.20 0.16 0.01 0.01 0.00 -0.00 -0.00 0.00 64 1 0.06 0.16 0.12 -0.00 0.03 0.02 -0.00 -0.00 -0.00 65 6 -0.04 0.05 0.02 0.01 -0.00 0.00 0.00 -0.00 0.00 66 1 0.19 -0.19 -0.07 -0.00 0.01 0.01 -0.00 0.00 0.00 67 1 0.13 -0.14 -0.05 -0.01 0.01 0.01 -0.00 0.00 0.00 68 6 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 69 1 0.00 0.01 -0.03 0.01 0.00 -0.03 0.00 -0.00 -0.00 70 1 -0.02 -0.01 0.04 -0.00 0.00 0.00 0.00 -0.00 -0.00 71 6 -0.04 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 72 1 0.31 0.02 0.11 0.04 0.01 0.01 -0.00 -0.00 -0.00 73 6 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -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 0.02 -0.01 0.05 76 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.04 0.02 -0.02 77 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.05 -0.01 -0.04 78 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.06 0.04 -0.29 79 1 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.04 -0.03 -0.03 80 1 -0.00 0.00 0.00 -0.00 0.00 0.01 0.26 -0.08 -0.02 81 1 0.00 -0.00 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 82 1 0.00 -0.00 0.00 0.01 -0.03 0.03 0.00 -0.01 0.00 83 1 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 84 1 0.00 -0.00 0.00 0.01 -0.00 0.01 0.00 -0.00 0.00 85 1 0.02 0.01 -0.00 0.62 0.10 0.02 -0.01 -0.00 -0.00 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 -0.00 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 -0.01 -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 -0.00 -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 0.00 187 188 189 A A A Frequencies -- 1371.5694 1378.9509 1379.5761 Red. masses -- 1.2745 1.4796 1.4629 Frc consts -- 1.4126 1.6577 1.6405 IR Inten -- 0.0768 3.6110 0.1694 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.01 -0.00 0.00 0.00 -0.00 2 1 0.00 -0.04 -0.02 -0.07 -0.09 -0.01 0.06 0.04 -0.03 3 8 -0.00 -0.00 0.00 -0.02 -0.01 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 0.01 0.01 0.00 0.00 0.00 -0.00 6 6 0.00 -0.00 -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 -0.05 -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 -0.00 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 -0.09 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 16 1 0.15 0.20 0.17 0.00 0.01 0.00 0.00 0.00 0.00 17 1 0.22 0.49 0.27 0.00 0.01 0.00 0.00 0.01 0.00 18 6 0.01 0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.06 -0.39 0.06 -0.00 -0.00 0.00 -0.00 -0.01 0.00 20 1 0.05 -0.36 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 0.01 0.01 -0.01 -0.00 24 1 0.00 -0.00 0.00 -0.05 0.02 0.02 -0.01 0.02 -0.02 25 1 0.00 -0.00 -0.00 0.01 0.00 0.04 -0.01 0.00 -0.02 26 6 -0.00 -0.00 -0.00 -0.01 0.02 -0.01 0.00 -0.00 0.01 27 6 -0.00 0.00 0.00 0.05 -0.04 -0.01 -0.03 0.02 0.00 28 1 0.01 -0.01 -0.01 -0.21 0.04 0.21 0.06 -0.06 -0.11 29 6 0.00 -0.00 0.00 0.01 0.07 -0.07 -0.00 -0.03 0.03 30 1 -0.00 0.00 -0.00 -0.04 -0.16 0.18 -0.00 0.07 -0.06 31 1 0.00 0.01 -0.01 -0.06 -0.29 0.32 0.01 0.10 -0.13 32 6 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.00 0.00 0.00 33 1 0.00 -0.00 -0.00 -0.06 -0.03 0.03 0.03 0.01 -0.01 34 1 -0.00 0.00 -0.00 -0.01 -0.03 0.02 -0.03 0.01 0.01 35 6 -0.00 -0.00 -0.00 -0.05 0.01 0.04 0.01 -0.00 -0.01 36 1 0.00 -0.00 -0.00 0.12 -0.23 -0.02 -0.05 0.04 -0.04 37 6 0.00 0.00 0.00 0.04 0.04 -0.01 0.01 0.01 0.01 38 1 -0.01 -0.01 -0.00 -0.15 -0.20 -0.01 -0.04 -0.03 -0.01 39 1 -0.00 -0.00 -0.00 -0.12 -0.09 0.01 -0.01 -0.03 -0.02 40 6 -0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 41 1 -0.00 0.00 -0.00 -0.00 -0.01 -0.02 -0.02 0.01 0.01 42 1 -0.00 0.00 0.00 -0.03 0.07 0.06 -0.01 -0.03 -0.02 43 6 0.00 0.00 0.00 -0.03 0.01 -0.03 0.03 0.00 0.04 44 1 -0.00 -0.00 -0.01 0.07 -0.02 0.06 -0.07 -0.01 -0.10 45 1 -0.01 -0.00 -0.02 0.09 0.00 0.17 -0.11 -0.01 -0.18 46 6 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.01 -0.02 -0.02 47 1 -0.01 0.00 0.00 -0.06 -0.05 0.08 -0.11 0.06 -0.02 48 6 0.00 0.00 -0.00 0.01 0.00 -0.01 0.00 0.00 -0.01 49 1 -0.00 -0.00 0.00 0.03 0.01 -0.01 0.01 0.03 -0.03 50 1 0.00 -0.00 0.00 0.02 -0.01 -0.03 0.04 -0.05 0.03 51 6 -0.00 0.00 -0.00 -0.00 -0.04 0.05 0.00 -0.02 0.03 52 1 -0.00 -0.00 -0.00 0.17 0.08 -0.21 0.14 0.15 -0.04 53 6 -0.00 -0.00 0.00 -0.02 0.01 -0.00 -0.02 -0.01 -0.02 54 6 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.01 0.02 55 1 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.05 0.01 0.03 56 1 0.00 0.00 -0.00 0.05 0.06 -0.02 0.03 0.04 0.03 57 6 0.00 0.00 0.00 -0.06 0.00 -0.02 -0.10 -0.01 -0.03 58 1 -0.01 -0.00 -0.00 0.27 0.02 0.09 0.42 0.04 0.16 59 1 -0.00 -0.00 -0.00 0.13 -0.01 0.06 0.23 0.04 0.06 60 6 -0.00 -0.00 0.00 0.02 0.01 -0.01 0.04 0.05 -0.06 61 1 0.00 0.00 -0.01 0.06 -0.07 0.05 0.03 -0.09 0.38 62 6 0.00 0.00 0.00 -0.01 0.01 0.01 -0.04 -0.08 -0.05 63 1 -0.00 -0.00 -0.00 0.01 -0.01 -0.04 0.08 0.20 0.13 64 1 -0.00 -0.01 -0.01 0.01 -0.05 -0.02 0.13 0.34 0.27 65 6 0.00 -0.00 0.00 -0.05 0.05 0.01 -0.00 -0.00 -0.02 66 1 0.00 -0.00 -0.00 0.11 -0.13 -0.04 -0.01 -0.01 0.05 67 1 -0.00 0.00 0.00 0.23 -0.23 -0.09 0.02 0.03 0.01 68 6 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.01 -0.00 69 1 -0.00 0.00 0.00 0.00 -0.02 0.01 -0.03 0.02 0.04 70 1 -0.00 -0.00 0.00 0.02 -0.02 -0.07 0.03 0.02 -0.05 71 6 -0.00 0.00 -0.00 0.02 0.01 -0.03 -0.01 -0.01 0.04 72 1 -0.00 -0.00 0.00 0.03 -0.12 0.08 0.12 0.17 -0.06 73 6 -0.02 0.07 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 74 6 -0.02 -0.03 -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 0.00 -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 0.07 -0.03 0.06 -0.00 -0.00 0.00 -0.00 -0.00 0.00 82 1 0.10 -0.34 0.21 0.00 -0.00 0.00 0.00 -0.00 0.00 83 1 0.03 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 84 1 0.12 0.02 0.12 0.00 0.00 0.00 0.00 0.00 0.00 85 1 -0.05 -0.02 0.00 -0.05 -0.01 -0.01 0.02 0.05 -0.03 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 -0.02 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 93 1 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 94 1 0.02 -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 -0.00 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 0.00 190 191 192 A A A Frequencies -- 1380.5953 1380.9715 1389.7951 Red. masses -- 1.4564 1.4693 1.4964 Frc consts -- 1.6355 1.6509 1.7029 IR Inten -- 1.8745 1.9749 15.5342 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 0.01 0.02 0.04 0.03 -0.02 2 1 0.12 0.06 -0.12 0.00 -0.13 -0.08 0.07 0.07 -0.08 3 8 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.03 -0.02 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 0.01 -0.00 0.02 0.02 0.00 -0.01 -0.01 -0.00 6 6 -0.01 -0.00 0.01 -0.01 -0.02 0.00 -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 -0.01 14 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -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 0.01 0.01 0.00 17 1 0.00 0.00 0.00 0.00 0.01 0.01 -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 -0.01 0.00 -0.00 0.01 -0.00 20 1 -0.00 -0.00 -0.00 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 -0.01 0.00 0.00 -0.01 0.01 0.01 0.05 -0.04 0.02 24 1 -0.02 0.01 0.01 0.06 -0.07 0.05 -0.20 0.17 -0.04 25 1 0.04 -0.03 0.03 -0.01 0.02 0.02 -0.16 0.16 -0.04 26 6 0.01 0.02 -0.01 -0.02 -0.02 -0.03 -0.04 0.02 0.03 27 6 0.02 -0.02 -0.00 0.04 -0.03 0.00 0.01 -0.02 -0.04 28 1 -0.13 -0.01 0.10 -0.02 0.16 0.16 -0.12 0.14 0.15 29 6 0.01 0.05 -0.06 -0.01 0.01 -0.01 -0.01 -0.00 0.02 30 1 -0.04 -0.11 0.14 0.05 -0.05 0.02 -0.01 0.06 -0.06 31 1 -0.04 -0.21 0.23 0.01 -0.01 0.06 -0.05 0.00 -0.06 32 6 0.01 -0.01 -0.00 -0.00 0.01 0.01 0.06 0.01 -0.04 33 1 -0.04 -0.03 0.02 -0.04 0.01 0.03 -0.20 0.06 0.15 34 1 -0.00 -0.03 0.02 0.06 0.03 -0.06 -0.22 0.04 0.11 35 6 -0.04 0.01 0.03 0.03 -0.01 -0.02 0.02 -0.04 0.01 36 1 0.11 -0.21 -0.04 0.02 0.15 0.16 -0.20 0.22 0.02 37 6 0.04 0.05 0.00 -0.06 -0.08 -0.02 -0.01 0.00 -0.00 38 1 -0.17 -0.21 -0.02 0.28 0.31 0.06 0.03 0.01 0.05 39 1 -0.12 -0.11 -0.00 0.14 0.20 0.05 0.02 0.03 0.00 40 6 -0.00 -0.00 0.00 0.02 -0.01 -0.00 0.01 -0.05 -0.05 41 1 -0.01 -0.03 -0.04 0.04 0.01 0.04 -0.06 0.17 0.13 42 1 -0.02 0.03 0.03 0.04 0.06 0.03 -0.10 0.19 0.18 43 6 -0.01 0.01 -0.01 -0.06 -0.02 -0.10 -0.00 0.01 0.01 44 1 0.03 -0.03 0.01 0.13 0.04 0.24 -0.04 0.03 -0.03 45 1 0.01 -0.01 0.05 0.26 0.05 0.39 0.02 0.06 -0.02 46 6 0.01 -0.01 -0.01 -0.04 0.06 0.05 0.03 -0.02 0.02 47 1 -0.10 -0.03 0.08 0.34 -0.12 -0.02 -0.19 0.17 -0.02 48 6 -0.01 -0.01 0.01 0.00 -0.00 0.00 0.02 -0.03 0.03 49 1 -0.06 0.03 -0.04 -0.02 0.03 -0.03 -0.05 0.13 -0.13 50 1 -0.03 0.01 0.01 0.01 -0.01 0.01 -0.05 0.11 -0.12 51 6 -0.01 0.03 -0.04 -0.00 0.00 0.00 -0.03 -0.00 0.02 52 1 -0.13 -0.01 0.22 0.02 0.04 0.02 0.07 0.05 -0.15 53 6 0.02 -0.02 -0.01 -0.00 -0.01 -0.01 0.02 0.02 -0.03 54 6 -0.00 0.00 0.00 -0.00 -0.01 0.01 -0.04 -0.04 0.02 55 1 0.05 0.05 -0.02 0.04 0.03 -0.00 0.08 0.13 -0.08 56 1 -0.04 -0.05 0.02 0.02 0.02 0.00 0.10 0.11 -0.10 57 6 0.04 -0.01 0.02 -0.02 -0.01 -0.01 0.02 0.01 -0.00 58 1 -0.18 0.01 -0.04 0.09 0.02 0.04 -0.04 0.04 0.00 59 1 -0.09 0.03 -0.06 0.05 0.02 0.00 -0.07 0.01 -0.03 60 6 0.00 0.01 -0.00 0.01 0.02 -0.02 0.01 -0.01 0.02 61 1 -0.08 0.08 0.06 -0.01 -0.00 0.11 -0.04 0.11 -0.17 62 6 -0.01 -0.04 -0.04 -0.01 -0.03 -0.03 -0.00 0.01 -0.00 63 1 0.02 0.10 0.12 0.03 0.08 0.06 -0.01 -0.01 -0.01 64 1 0.05 0.20 0.14 0.06 0.15 0.11 0.03 -0.02 -0.01 65 6 0.07 -0.07 -0.03 0.01 -0.02 -0.01 0.01 -0.01 -0.01 66 1 -0.17 0.18 0.07 -0.04 0.03 0.03 -0.04 0.04 -0.01 67 1 -0.29 0.30 0.12 -0.06 0.07 0.03 -0.04 -0.00 -0.03 68 6 0.00 0.01 -0.01 0.00 0.00 0.00 -0.02 0.00 0.04 69 1 -0.01 0.03 -0.01 -0.02 0.02 0.01 0.04 0.01 -0.14 70 1 -0.01 0.04 0.07 0.01 0.02 -0.01 0.07 0.03 -0.16 71 6 -0.02 -0.01 0.06 -0.01 -0.01 0.03 0.02 -0.02 0.02 72 1 -0.01 0.24 -0.15 0.03 0.11 -0.06 -0.06 0.12 -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 0.00 -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 -0.01 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 -0.03 -0.01 0.01 -0.11 -0.02 -0.01 0.07 0.08 -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 -0.00 -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 -0.00 193 194 195 A A A Frequencies -- 1393.4845 1396.3568 1396.7531 Red. masses -- 1.4600 1.2054 1.2069 Frc consts -- 1.6703 1.3847 1.3873 IR Inten -- 5.0964 7.2766 7.8721 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 -0.06 -0.07 -0.04 0.00 -0.00 -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 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 6 6 0.01 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 -0.01 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 -0.01 -0.00 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 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.01 0.00 -0.01 -0.01 -0.00 -0.01 -0.01 -0.01 17 1 -0.00 0.00 -0.00 0.00 0.01 0.00 -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 0.02 -0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 20 1 -0.00 0.02 0.00 0.00 -0.02 -0.00 0.00 -0.02 -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 -0.03 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 24 1 -0.13 0.11 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 25 1 -0.10 0.10 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 26 6 -0.03 0.02 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 27 6 0.01 -0.02 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 28 1 -0.07 0.11 0.11 -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 -0.01 0.02 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 1 -0.03 -0.02 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 32 6 0.04 0.00 -0.03 0.00 0.00 -0.00 -0.00 0.00 0.00 33 1 -0.16 0.04 0.12 -0.00 0.00 0.00 0.00 -0.00 -0.00 34 1 -0.17 0.03 0.08 -0.01 0.00 0.00 0.00 -0.00 -0.00 35 6 0.01 -0.03 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 36 1 -0.11 0.14 0.04 -0.00 0.00 0.00 0.00 -0.00 -0.00 37 6 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 38 1 0.02 -0.00 0.05 0.00 -0.00 0.00 -0.00 0.00 -0.00 39 1 0.01 0.03 0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 40 6 0.01 -0.04 -0.04 0.00 -0.00 -0.00 -0.00 0.00 0.00 41 1 -0.06 0.13 0.08 -0.00 0.00 0.00 0.00 -0.00 -0.00 42 1 -0.08 0.15 0.15 -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 -0.00 0.03 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 45 1 0.02 0.04 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 46 6 0.03 -0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 47 1 -0.14 0.11 0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 48 6 -0.02 0.04 -0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 49 1 0.05 -0.17 0.17 0.00 -0.01 0.01 -0.00 0.00 -0.00 50 1 0.05 -0.12 0.15 0.00 -0.01 0.00 -0.00 0.00 -0.00 51 6 0.02 -0.00 -0.04 0.00 0.00 -0.00 -0.00 0.00 0.00 52 1 -0.09 -0.04 0.21 -0.00 -0.00 0.01 0.00 0.00 -0.00 53 6 -0.02 -0.04 0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 54 6 0.05 0.06 -0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 55 1 -0.11 -0.21 0.13 0.00 -0.00 0.00 -0.00 0.00 -0.00 56 1 -0.18 -0.18 0.17 -0.01 -0.00 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 -0.05 -0.03 0.00 -0.00 -0.00 0.00 0.00 0.00 59 1 0.03 -0.02 0.02 0.01 -0.00 0.00 -0.00 0.00 -0.00 60 6 -0.02 0.00 -0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 61 1 -0.01 -0.10 0.22 0.01 -0.01 -0.00 -0.00 0.00 -0.00 62 6 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 63 1 -0.00 0.02 0.05 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 64 1 -0.06 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 65 6 0.01 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 66 1 0.00 -0.00 0.04 0.01 -0.01 -0.00 -0.00 0.00 -0.00 67 1 0.03 0.03 0.05 0.00 0.00 0.00 -0.00 -0.00 -0.00 68 6 0.03 -0.01 -0.07 0.00 0.00 -0.00 -0.00 0.00 0.00 69 1 -0.06 -0.01 0.22 0.00 -0.00 0.00 0.00 -0.00 -0.00 70 1 -0.12 -0.04 0.28 -0.00 -0.00 0.01 0.00 0.00 -0.00 71 6 -0.02 0.04 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 72 1 0.03 -0.18 0.19 0.01 -0.00 0.01 -0.00 0.00 -0.00 73 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 74 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 0.01 -0.01 0.00 0.01 -0.00 -0.00 82 1 -0.00 0.01 -0.00 0.01 -0.02 0.02 0.00 0.01 0.01 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 -0.12 -0.08 0.04 -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 0.07 0.01 -0.00 0.08 0.01 -0.01 88 1 0.00 0.00 -0.00 -0.25 -0.15 0.06 -0.30 -0.17 0.09 89 1 0.00 -0.00 -0.00 -0.28 0.07 0.06 -0.34 0.06 0.12 90 1 0.00 -0.00 0.00 -0.27 -0.03 -0.10 -0.34 -0.06 -0.13 91 6 -0.00 0.00 -0.00 0.05 -0.08 0.04 -0.01 0.01 -0.01 92 1 0.00 -0.02 0.01 -0.04 0.41 -0.20 0.01 -0.05 0.04 93 1 0.01 -0.02 -0.00 -0.28 0.37 -0.00 0.04 -0.07 -0.00 94 1 0.01 -0.01 0.01 -0.28 0.23 -0.29 0.02 -0.04 0.06 95 6 0.00 0.00 -0.00 -0.01 -0.00 0.04 0.03 0.01 -0.10 96 1 -0.00 -0.00 0.01 0.04 0.09 -0.14 -0.17 -0.20 0.36 97 1 -0.00 0.00 0.01 0.07 -0.05 -0.15 -0.20 0.10 0.37 98 1 0.00 -0.00 0.01 -0.02 0.02 -0.16 0.06 -0.00 0.43 196 197 198 A A A Frequencies -- 1398.7389 1399.9760 1400.3146 Red. masses -- 1.5265 1.5487 1.3235 Frc consts -- 1.7596 1.7884 1.5291 IR Inten -- 0.1759 0.3290 5.5507 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 -0.00 0.00 2 1 0.15 0.08 -0.10 0.02 0.05 0.03 -0.02 -0.01 0.02 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 -0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 6 6 -0.01 -0.00 0.02 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 0.02 -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 -0.09 0.02 -0.06 10 1 -0.00 0.00 -0.00 0.02 -0.00 0.01 0.39 -0.08 0.24 11 1 -0.00 0.00 -0.00 0.02 -0.01 0.01 0.38 -0.12 0.17 12 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.06 0.01 -0.10 13 1 -0.00 0.00 -0.01 0.01 -0.00 0.02 0.26 -0.04 0.44 14 1 -0.00 0.00 -0.01 0.01 -0.00 0.02 0.14 -0.11 0.45 15 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.03 0.02 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.04 0.02 18 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 19 1 -0.00 0.01 -0.00 0.00 0.01 -0.00 -0.00 0.05 -0.01 20 1 -0.00 0.01 -0.00 -0.00 0.01 0.00 -0.00 0.05 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 -0.03 0.00 -0.00 0.00 24 1 -0.02 -0.00 0.01 0.02 -0.07 0.03 -0.00 0.00 -0.00 25 1 0.04 -0.02 0.02 0.09 -0.04 0.04 -0.01 0.01 -0.00 26 6 0.00 0.01 0.01 0.01 -0.00 0.04 -0.00 0.00 -0.00 27 6 -0.02 -0.01 0.02 -0.04 0.01 0.06 0.00 0.00 -0.00 28 1 0.09 0.02 -0.03 0.18 -0.07 -0.14 -0.02 -0.00 0.01 29 6 0.02 0.01 -0.01 0.03 0.03 -0.02 -0.00 -0.00 -0.00 30 1 0.01 -0.06 0.07 0.00 -0.19 0.21 -0.00 0.00 -0.00 31 1 0.01 -0.00 0.00 0.03 0.03 -0.03 -0.00 -0.00 -0.00 32 6 0.01 0.00 -0.00 0.02 0.01 -0.01 0.00 0.00 -0.00 33 1 0.01 -0.01 -0.01 0.08 -0.02 -0.06 -0.02 0.00 0.01 34 1 -0.10 0.01 0.06 -0.22 0.02 0.14 -0.00 0.00 0.00 35 6 -0.02 -0.01 -0.04 -0.05 -0.04 -0.09 0.00 -0.00 0.00 36 1 0.08 0.04 0.17 0.16 0.13 0.40 -0.02 0.01 -0.01 37 6 -0.01 -0.00 0.02 -0.01 -0.00 0.05 0.00 0.00 -0.00 38 1 -0.01 -0.02 0.03 -0.02 -0.02 0.06 0.00 -0.00 0.00 39 1 0.02 0.04 0.03 -0.00 0.04 0.07 -0.01 -0.01 -0.00 40 6 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 -0.00 -0.00 -0.00 41 1 -0.03 0.07 0.06 -0.05 0.16 0.15 0.00 -0.00 0.00 42 1 -0.00 0.03 0.01 0.03 -0.03 -0.05 0.01 0.01 -0.00 43 6 -0.01 -0.00 -0.01 -0.02 -0.02 -0.03 0.00 -0.00 0.00 44 1 0.07 0.01 0.12 0.17 -0.00 0.26 -0.01 -0.00 -0.01 45 1 -0.01 0.00 -0.02 -0.03 -0.02 -0.05 0.00 0.00 0.00 46 6 0.03 0.01 -0.02 0.06 0.05 -0.07 -0.00 0.00 0.00 47 1 -0.11 -0.03 0.11 -0.20 -0.18 0.32 -0.00 0.00 -0.00 48 6 -0.03 0.01 -0.00 0.02 -0.01 0.00 -0.00 0.00 -0.00 49 1 0.05 0.00 0.03 -0.03 0.02 -0.04 0.00 -0.00 0.00 50 1 0.05 -0.11 0.06 -0.02 0.03 -0.00 0.00 -0.00 0.00 51 6 0.06 0.05 -0.03 -0.02 -0.00 0.03 0.00 -0.00 -0.00 52 1 -0.14 -0.21 0.08 0.04 0.02 -0.11 -0.00 -0.00 0.01 53 6 0.03 -0.01 -0.01 -0.02 0.01 0.00 0.00 0.00 -0.00 54 6 -0.00 -0.02 -0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 55 1 0.12 0.17 -0.10 -0.08 -0.09 0.05 0.01 0.01 -0.00 56 1 -0.08 -0.09 0.07 0.01 0.01 -0.02 -0.00 0.00 0.00 57 6 -0.02 -0.04 -0.01 0.02 0.01 0.01 -0.00 -0.00 -0.00 58 1 -0.03 -0.04 -0.01 0.02 0.01 0.00 -0.00 -0.00 -0.00 59 1 0.23 -0.04 0.09 -0.14 -0.00 -0.05 0.01 0.00 0.00 60 6 -0.07 0.08 0.05 0.02 -0.03 -0.03 -0.00 0.00 0.00 61 1 0.32 -0.31 -0.18 -0.11 0.08 0.12 0.01 -0.01 -0.01 62 6 0.05 0.01 -0.01 -0.02 0.01 0.01 0.00 -0.00 -0.00 63 1 0.03 -0.08 -0.11 -0.04 -0.03 -0.00 0.00 0.00 0.00 64 1 0.06 0.01 -0.01 -0.02 -0.01 0.01 0.00 -0.00 -0.00 65 6 -0.02 0.03 0.02 0.00 -0.01 -0.02 0.00 0.00 0.00 66 1 0.23 -0.24 -0.08 -0.08 0.08 0.01 0.01 -0.01 -0.00 67 1 -0.03 0.03 0.02 0.01 -0.02 -0.02 -0.00 0.00 0.00 68 6 -0.00 0.02 0.03 -0.00 -0.01 -0.01 0.00 -0.00 0.00 69 1 0.08 -0.00 -0.19 -0.03 -0.00 0.08 0.00 0.00 -0.01 70 1 -0.02 -0.02 0.00 0.03 0.00 -0.06 -0.00 -0.00 0.01 71 6 -0.07 -0.06 0.00 0.05 0.01 0.01 -0.00 -0.00 -0.00 72 1 0.33 0.17 -0.03 -0.20 -0.05 -0.03 0.02 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 -0.02 76 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 0.02 0.03 77 1 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 -0.05 0.15 78 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.04 79 1 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.14 -0.08 0.04 80 1 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.04 -0.01 0.01 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 -0.00 -0.00 0.00 0.00 0.00 83 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 84 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 85 1 0.03 0.06 -0.03 0.05 0.06 -0.03 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 0.00 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 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.01 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 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 93 1 0.01 -0.01 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 -0.00 -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 0.01 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 0.00 199 200 201 A A A Frequencies -- 1401.3401 1402.1738 1403.3958 Red. masses -- 1.5382 1.5495 1.3319 Frc consts -- 1.7797 1.7949 1.5455 IR Inten -- 0.5929 3.3590 1.6482 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.01 -0.00 -0.01 0.01 0.01 -0.00 2 1 -0.10 -0.03 0.08 -0.05 -0.00 0.03 0.02 0.01 -0.02 3 8 0.01 0.01 -0.01 -0.01 -0.00 0.00 -0.01 -0.01 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 0.01 -0.01 0.01 0.01 -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 0.02 0.02 0.01 9 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 10 1 -0.01 0.00 -0.01 0.01 -0.00 0.00 -0.04 0.01 -0.01 11 1 -0.01 0.00 -0.01 0.01 -0.00 0.00 -0.04 0.00 -0.01 12 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.01 13 1 -0.01 0.00 -0.01 0.00 -0.00 0.01 -0.03 0.00 -0.05 14 1 -0.00 0.00 -0.01 0.00 -0.00 0.01 -0.02 0.01 -0.05 15 6 0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.04 -0.09 -0.04 16 1 -0.01 -0.02 -0.01 0.01 0.02 0.01 0.21 0.32 0.19 17 1 -0.01 -0.02 -0.01 0.01 0.02 0.01 0.14 0.36 0.17 18 6 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.11 -0.01 19 1 0.00 -0.02 0.00 -0.00 0.04 -0.00 -0.03 0.53 -0.06 20 1 0.00 -0.02 0.00 -0.00 0.03 0.00 -0.05 0.50 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 0.01 -0.00 -0.00 0.00 -0.00 24 1 0.08 -0.08 0.02 -0.12 0.10 -0.02 0.02 -0.02 0.00 25 1 -0.07 0.08 -0.00 0.13 -0.13 0.02 -0.00 0.00 -0.00 26 6 -0.02 -0.02 0.01 0.03 0.03 0.00 -0.00 -0.01 -0.00 27 6 0.03 0.05 0.02 -0.07 -0.07 -0.01 0.00 0.01 0.00 28 1 -0.14 -0.21 -0.05 0.27 0.29 0.03 -0.01 -0.03 -0.01 29 6 -0.02 0.01 -0.02 0.04 -0.01 0.02 -0.00 0.00 -0.00 30 1 -0.05 -0.11 0.12 0.08 0.10 -0.10 -0.00 -0.01 0.01 31 1 -0.02 0.02 -0.04 0.04 -0.01 0.04 -0.00 0.00 -0.00 32 6 0.03 0.02 -0.02 -0.03 -0.03 0.03 -0.00 0.00 0.00 33 1 -0.11 0.01 0.06 0.21 -0.00 -0.10 -0.01 -0.00 0.00 34 1 -0.08 0.01 0.06 0.02 0.02 -0.05 0.01 -0.00 -0.00 35 6 0.02 -0.05 -0.00 -0.05 0.06 -0.03 0.00 -0.00 0.00 36 1 -0.13 0.15 0.04 0.26 -0.18 0.10 -0.01 0.01 -0.01 37 6 0.01 0.02 0.02 -0.02 -0.03 -0.00 0.00 0.00 0.00 38 1 0.02 0.02 0.03 -0.04 -0.05 -0.01 0.01 0.01 -0.00 39 1 -0.13 -0.14 -0.00 0.20 0.23 0.03 -0.02 -0.02 -0.00 40 6 0.01 0.00 0.01 -0.02 -0.02 -0.02 0.00 0.00 0.00 41 1 -0.03 0.06 0.03 0.01 -0.02 0.01 0.00 -0.01 -0.01 42 1 0.02 -0.10 -0.07 -0.04 0.14 0.10 0.01 -0.02 -0.02 43 6 0.00 -0.03 0.01 -0.01 0.04 -0.02 0.00 -0.00 0.00 44 1 -0.00 -0.04 -0.02 0.07 0.07 0.12 -0.01 -0.01 -0.01 45 1 0.00 -0.03 0.00 -0.02 0.04 -0.03 0.00 -0.01 0.00 46 6 -0.02 0.04 -0.04 0.05 -0.05 0.04 -0.01 0.00 -0.00 47 1 0.03 -0.18 0.15 -0.14 0.22 -0.10 0.03 -0.03 0.00 48 6 -0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 49 1 0.05 -0.09 0.11 0.03 -0.07 0.07 0.00 -0.00 0.00 50 1 -0.03 0.08 -0.12 -0.03 0.07 -0.08 -0.00 0.00 -0.00 51 6 -0.01 -0.06 -0.06 -0.02 -0.05 -0.04 -0.00 -0.00 -0.00 52 1 0.09 0.27 0.24 0.08 0.20 0.15 0.00 0.00 0.00 53 6 0.02 0.03 0.01 0.01 0.02 0.01 0.00 0.00 0.00 54 6 -0.04 -0.04 -0.01 -0.03 -0.02 -0.00 -0.00 -0.00 -0.00 55 1 0.09 0.09 -0.05 0.04 0.04 -0.03 0.00 -0.00 0.00 56 1 0.11 0.16 -0.08 0.09 0.13 -0.07 0.00 0.00 0.00 57 6 -0.03 0.03 -0.01 -0.02 0.02 -0.01 0.00 0.00 -0.00 58 1 -0.03 0.04 -0.01 -0.01 0.03 -0.00 -0.00 0.00 -0.00 59 1 0.21 0.06 0.06 0.11 0.05 0.03 0.00 0.00 0.00 60 6 0.03 -0.03 0.07 0.03 -0.03 0.04 0.00 -0.00 0.00 61 1 -0.04 0.17 -0.24 -0.06 0.15 -0.14 -0.00 0.00 -0.00 62 6 0.00 -0.03 -0.03 -0.00 -0.02 -0.02 -0.00 -0.00 -0.00 63 1 0.10 0.22 0.16 0.06 0.16 0.11 0.00 0.00 0.00 64 1 0.01 -0.04 -0.03 0.01 -0.03 -0.02 -0.00 -0.00 -0.00 65 6 0.02 0.00 0.03 0.02 -0.00 0.02 0.00 -0.00 0.00 66 1 -0.02 0.04 0.07 -0.04 0.05 0.05 -0.00 0.00 0.00 67 1 0.03 -0.01 0.03 0.02 -0.01 0.02 0.00 -0.00 0.00 68 6 0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.00 -0.00 -0.00 69 1 0.00 0.02 -0.07 -0.02 0.02 -0.03 0.00 -0.00 -0.00 70 1 -0.04 0.01 0.16 -0.02 0.01 0.10 -0.00 -0.00 0.00 71 6 -0.06 0.03 -0.04 -0.03 0.03 -0.03 -0.00 0.00 -0.00 72 1 0.26 -0.07 0.18 0.13 -0.07 0.12 0.00 -0.00 0.00 73 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.03 74 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.03 0.01 -0.03 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 -0.02 78 1 -0.00 0.00 -0.00 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 0.01 -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 -0.00 0.02 0.14 -0.06 82 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 0.00 83 1 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.07 0.08 0.06 84 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.06 0.06 0.06 85 1 -0.00 -0.06 0.04 0.00 -0.02 0.02 -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 -0.00 -0.00 0.00 0.00 0.00 0.01 0.00 -0.00 88 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.01 89 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.03 0.01 0.01 90 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.00 -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 0.00 -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 -0.00 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 0.01 98 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 202 203 204 A A A Frequencies -- 1419.4132 1424.8258 1457.0620 Red. masses -- 2.1299 1.2227 1.8997 Frc consts -- 2.5283 1.4625 2.3762 IR Inten -- 194.3151 4.6144 368.8000 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.11 -0.06 0.01 0.01 -0.01 -0.12 -0.08 0.07 2 1 0.46 0.17 -0.43 0.07 0.01 -0.05 0.50 -0.08 -0.06 3 8 -0.12 -0.09 0.06 -0.01 -0.01 0.01 0.08 0.05 -0.03 4 3 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 5 8 -0.04 -0.04 -0.02 -0.01 -0.01 -0.00 0.03 0.03 -0.02 6 6 0.02 0.01 0.06 0.00 -0.00 0.01 -0.09 -0.12 0.07 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 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 1 0.03 -0.01 0.01 0.00 -0.00 0.00 -0.01 0.00 -0.02 11 1 0.02 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.01 -0.01 12 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.01 13 1 0.01 -0.00 0.03 0.00 -0.00 0.00 0.04 0.01 -0.03 14 1 0.01 -0.01 0.02 0.00 -0.00 0.00 0.01 -0.04 -0.02 15 6 0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 16 1 -0.00 -0.02 -0.04 0.00 0.00 0.00 -0.00 0.01 0.03 17 1 -0.04 -0.02 -0.03 0.00 0.01 0.00 0.03 0.01 0.02 18 6 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 19 1 -0.00 -0.05 0.00 -0.00 0.00 -0.00 -0.05 -0.00 -0.00 20 1 0.00 -0.05 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.05 21 6 -0.01 -0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 22 6 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 23 6 -0.02 0.02 -0.01 -0.00 0.00 -0.00 0.01 -0.01 0.01 24 1 0.09 -0.07 0.01 0.01 -0.00 0.00 -0.04 0.01 0.02 25 1 0.04 -0.05 -0.02 0.00 -0.00 -0.00 -0.02 0.03 0.03 26 6 -0.02 -0.02 -0.01 -0.00 -0.00 -0.00 0.00 0.02 -0.03 27 6 0.00 0.01 0.02 -0.00 0.00 0.00 0.01 -0.00 -0.01 28 1 0.04 -0.07 -0.06 0.00 -0.00 -0.00 -0.05 0.03 0.05 29 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 30 1 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.02 0.01 -0.00 31 1 0.02 0.02 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 32 6 -0.02 0.01 0.01 -0.00 0.00 0.00 0.01 -0.01 -0.00 33 1 0.03 -0.00 -0.02 -0.00 -0.00 0.00 -0.05 0.01 0.04 34 1 0.09 0.00 -0.05 0.01 0.00 -0.00 -0.02 0.02 -0.01 35 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 36 1 0.00 -0.03 -0.04 0.00 -0.00 -0.00 -0.01 0.00 -0.01 37 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 38 1 0.02 0.03 -0.01 0.00 0.00 -0.00 0.00 -0.01 0.02 39 1 -0.01 -0.02 -0.01 -0.00 -0.00 -0.00 -0.01 0.01 0.01 40 6 0.01 0.02 0.02 0.00 0.00 0.00 -0.00 -0.01 -0.00 41 1 0.04 -0.05 -0.04 0.00 -0.00 -0.00 -0.01 0.00 0.00 42 1 0.03 -0.05 -0.04 0.00 -0.00 -0.00 -0.00 0.05 0.03 43 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 44 1 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 45 1 0.00 -0.02 0.03 0.00 -0.00 0.00 0.01 0.01 0.01 46 6 -0.03 0.01 0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 47 1 0.13 -0.06 -0.03 0.01 -0.00 -0.00 -0.03 0.02 0.00 48 6 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.02 49 1 0.04 -0.08 0.08 0.01 -0.01 0.01 0.04 -0.08 0.07 50 1 -0.03 0.03 -0.01 -0.00 0.00 -0.00 -0.03 0.02 0.02 51 6 -0.01 -0.02 -0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 52 1 0.01 0.05 0.05 0.00 0.01 0.00 -0.00 0.00 0.03 53 6 0.00 0.03 0.04 -0.00 0.01 0.01 -0.00 0.07 0.03 54 6 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.02 55 1 -0.04 -0.08 0.04 -0.00 -0.01 0.01 -0.05 -0.08 0.04 56 1 -0.01 0.01 0.03 -0.00 0.00 0.01 0.01 0.04 0.03 57 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 58 1 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 0.01 -0.03 -0.02 59 1 0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.02 0.02 60 6 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 61 1 -0.03 0.03 -0.01 -0.00 0.00 -0.00 -0.02 0.01 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 0.03 0.03 -0.00 0.00 0.00 -0.00 0.01 0.02 64 1 -0.03 -0.03 -0.03 -0.00 -0.00 -0.00 -0.03 -0.02 -0.02 65 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 66 1 -0.01 0.02 0.02 -0.00 0.00 0.00 -0.01 0.01 0.01 67 1 0.03 -0.02 0.00 0.00 -0.00 -0.00 0.03 -0.02 -0.00 68 6 0.01 -0.01 -0.02 0.00 -0.00 -0.00 0.00 -0.02 -0.01 69 1 0.00 -0.02 0.02 -0.00 -0.00 0.00 -0.00 -0.03 0.00 70 1 -0.03 -0.02 0.09 -0.00 -0.00 0.01 -0.00 -0.02 0.02 71 6 -0.01 0.02 -0.01 -0.00 0.00 -0.00 0.00 0.02 -0.01 72 1 0.01 -0.09 0.09 -0.00 -0.01 0.01 -0.02 -0.09 0.07 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 0.01 77 1 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 78 1 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 79 1 0.01 -0.00 0.00 0.00 0.00 -0.00 0.01 0.06 -0.04 80 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.03 -0.06 81 1 -0.03 -0.02 0.01 0.02 0.00 -0.00 -0.05 -0.00 0.01 82 1 -0.01 -0.01 -0.02 0.01 0.01 0.02 -0.01 -0.05 -0.03 83 1 -0.00 0.01 -0.02 0.00 0.00 0.00 0.00 -0.00 0.01 84 1 -0.01 0.01 -0.00 0.00 0.00 0.00 0.01 -0.01 0.00 85 1 0.11 0.44 -0.27 0.02 0.07 -0.04 0.22 0.58 -0.42 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 -0.08 -0.01 0.00 0.00 -0.00 -0.00 88 1 -0.05 -0.03 0.01 0.27 0.17 -0.07 -0.01 -0.00 0.01 89 1 -0.06 0.01 0.02 0.32 -0.07 -0.09 -0.02 0.00 0.01 90 1 -0.06 -0.01 -0.02 0.30 0.05 0.11 -0.01 0.01 -0.01 91 6 -0.01 0.01 -0.00 0.04 -0.06 0.03 -0.00 0.00 -0.00 92 1 0.01 -0.06 0.02 -0.03 0.29 -0.13 -0.00 -0.01 0.02 93 1 0.04 -0.05 0.00 -0.19 0.27 0.00 0.02 -0.01 0.00 94 1 0.04 -0.03 0.04 -0.20 0.16 -0.22 0.01 -0.01 0.01 95 6 -0.00 -0.00 0.01 0.02 0.01 -0.08 -0.00 -0.00 0.00 96 1 0.02 0.03 -0.05 -0.12 -0.16 0.27 0.01 0.00 -0.01 97 1 0.03 -0.02 -0.05 -0.14 0.09 0.28 0.02 0.00 -0.01 98 1 -0.01 -0.00 -0.06 0.05 0.00 0.32 -0.00 0.01 -0.01 205 206 207 A A A Frequencies -- 1475.8413 1481.5198 1482.1767 Red. masses -- 1.0479 1.0826 1.0578 Frc consts -- 1.3447 1.4000 1.3691 IR Inten -- 0.0998 0.3239 0.0736 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 0.01 -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 0.01 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 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 24 1 -0.00 -0.00 0.00 -0.07 -0.04 0.07 0.02 0.01 -0.02 25 1 0.00 0.00 0.00 0.03 0.05 0.09 -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 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 29 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 30 1 0.00 -0.00 -0.00 0.11 -0.05 -0.04 -0.04 0.02 0.01 31 1 0.00 0.00 0.00 0.08 0.06 0.08 -0.03 -0.02 -0.03 32 6 -0.00 0.00 -0.00 -0.00 0.03 -0.00 0.00 -0.01 -0.00 33 1 -0.00 -0.01 -0.00 -0.08 -0.20 -0.11 0.01 0.05 0.03 34 1 0.00 -0.01 0.01 0.09 -0.18 0.15 -0.02 0.04 -0.03 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 0.01 0.00 -0.00 -0.00 38 1 -0.00 0.00 -0.00 -0.04 0.03 -0.10 0.01 -0.01 0.02 39 1 0.00 -0.00 -0.00 0.07 -0.04 -0.07 -0.02 0.01 0.02 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 -0.07 0.03 -0.07 0.03 -0.01 0.03 42 1 -0.00 -0.00 0.00 -0.09 -0.04 0.04 0.03 0.02 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-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 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 83 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 84 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 85 1 0.00 0.00 -0.00 0.01 0.01 -0.01 -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 -0.02 0.03 -0.00 -0.00 -0.01 0.01 -0.03 -0.02 88 1 -0.15 -0.19 -0.14 0.02 0.05 0.06 -0.11 0.11 0.38 89 1 -0.06 0.22 -0.35 0.03 -0.05 0.06 0.22 -0.05 -0.07 90 1 0.14 0.22 0.08 -0.05 -0.00 -0.02 -0.18 0.37 -0.02 91 6 0.03 0.01 -0.02 0.01 0.01 0.01 0.00 0.01 0.02 92 1 -0.01 0.27 0.10 -0.00 -0.01 -0.13 0.00 -0.12 -0.25 93 1 -0.04 -0.27 -0.06 -0.12 -0.05 -0.03 -0.19 0.02 -0.04 94 1 -0.33 -0.06 0.26 0.04 -0.03 0.05 0.18 -0.03 -0.00 95 6 -0.03 0.01 -0.01 -0.00 -0.01 -0.00 -0.00 0.02 -0.00 96 1 0.37 -0.16 0.09 -0.01 -0.03 0.04 0.16 -0.00 -0.05 97 1 0.07 0.18 0.21 0.07 0.04 0.01 -0.14 -0.04 0.07 98 1 -0.01 -0.19 -0.20 -0.02 0.07 -0.03 0.04 -0.24 -0.02 208 209 210 A A A Frequencies -- 1482.1864 1482.8399 1483.7357 Red. masses -- 1.0686 1.0482 1.0866 Frc consts -- 1.3831 1.3580 1.4094 IR Inten -- 0.2528 0.2623 0.6353 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 0.01 -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 -0.00 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 0.01 0.00 -0.00 14 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 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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 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 54 6 -0.01 -0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 55 1 0.08 -0.05 0.07 -0.05 0.02 -0.04 -0.06 0.02 -0.04 56 1 -0.00 0.07 0.09 0.01 -0.03 -0.05 0.01 -0.03 -0.06 57 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 58 1 -0.03 0.15 0.10 -0.00 -0.01 -0.01 -0.03 0.10 0.07 59 1 0.02 0.14 -0.12 0.00 -0.01 0.01 0.02 0.09 -0.08 60 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 61 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 62 6 0.03 0.00 -0.02 -0.01 -0.00 0.01 0.00 0.00 0.00 63 1 -0.15 -0.12 0.23 0.05 0.04 -0.07 -0.00 -0.00 0.00 64 1 -0.27 0.12 -0.03 0.08 -0.04 0.01 -0.01 -0.00 -0.01 65 6 0.01 0.00 0.02 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 66 1 -0.00 0.07 -0.14 -0.00 -0.05 0.11 -0.01 -0.05 0.11 67 1 -0.10 -0.09 -0.08 0.08 0.06 0.06 0.09 0.06 0.06 68 6 -0.00 0.02 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 69 1 0.09 -0.11 0.05 0.01 -0.01 -0.00 0.05 -0.06 0.02 70 1 -0.08 -0.12 -0.03 -0.01 -0.01 0.00 -0.04 -0.07 -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 -0.00 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 0.01 0.00 0.00 0.00 81 1 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 82 1 -0.00 -0.00 -0.00 0.00 0.01 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 -0.00 -0.00 0.00 -0.00 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 -0.02 -0.01 0.00 -0.00 0.01 -0.00 -0.00 0.00 88 1 -0.11 0.05 0.26 -0.07 -0.10 -0.10 -0.00 -0.00 -0.00 89 1 0.15 -0.00 -0.10 -0.05 0.11 -0.16 -0.00 0.00 -0.00 90 1 -0.11 0.30 -0.01 0.09 0.07 0.04 0.00 0.00 0.00 91 6 -0.00 0.00 0.01 -0.02 -0.02 -0.02 -0.00 -0.00 -0.00 92 1 0.01 -0.09 -0.08 0.01 0.01 0.40 0.00 0.00 0.02 93 1 -0.04 0.06 0.00 0.39 0.19 0.12 0.02 0.01 0.01 94 1 0.11 0.00 -0.06 -0.09 0.12 -0.20 -0.01 0.01 -0.01 95 6 0.00 0.02 0.00 0.02 0.03 0.01 0.00 0.00 0.00 96 1 0.13 0.03 -0.09 -0.03 0.15 -0.20 -0.01 0.01 -0.01 97 1 -0.19 -0.08 0.05 -0.36 -0.24 -0.06 -0.02 -0.02 -0.01 98 1 0.05 -0.26 0.02 0.08 -0.31 0.16 0.00 -0.01 0.01 211 212 213 A A A Frequencies -- 1484.8317 1484.9050 1492.1359 Red. masses -- 1.0874 1.0850 1.0782 Frc consts -- 1.4126 1.4095 1.4144 IR Inten -- 0.2799 2.7400 11.3836 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 0.02 -0.01 0.00 0.03 -0.01 0.00 0.01 -0.00 -0.01 3 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 4 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 -0.03 0.00 -0.01 -0.04 0.00 -0.00 -0.00 11 1 0.01 0.02 -0.01 0.01 0.03 -0.02 0.00 0.00 -0.00 12 6 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 13 1 0.06 0.00 -0.02 0.09 0.01 -0.03 0.01 0.00 -0.00 14 1 0.02 -0.06 -0.02 0.02 -0.08 -0.04 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 0.02 0.01 -0.05 17 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.03 0.04 -0.02 18 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 19 1 -0.01 0.00 -0.00 -0.02 0.01 -0.00 -0.05 -0.01 -0.00 20 1 -0.00 0.00 -0.01 -0.01 0.00 -0.02 -0.01 -0.00 -0.04 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 -0.01 -0.01 0.02 -0.01 0.01 -0.00 25 1 0.00 -0.02 -0.02 0.00 0.02 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 -0.01 -0.01 -0.00 0.00 0.01 0.00 0.00 0.01 0.00 29 6 -0.04 -0.00 -0.01 0.03 0.00 0.01 0.01 -0.00 0.00 30 1 0.29 -0.14 -0.07 -0.19 0.09 0.05 -0.04 0.03 0.00 31 1 0.21 0.16 0.20 -0.14 -0.11 -0.13 -0.03 -0.02 -0.04 32 6 0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.00 0.02 -0.00 33 1 -0.03 -0.08 -0.05 0.02 0.05 0.03 -0.05 -0.14 -0.08 34 1 0.02 -0.07 0.06 -0.01 0.05 -0.04 0.06 -0.13 0.10 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 0.01 0.00 37 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 38 1 -0.01 -0.03 0.02 0.00 0.02 -0.02 0.01 0.01 0.00 39 1 -0.02 0.01 0.02 0.01 -0.01 -0.01 0.01 0.01 0.00 40 6 0.01 0.00 0.01 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 41 1 -0.09 0.04 -0.08 0.05 -0.02 0.05 -0.04 0.03 -0.03 42 1 -0.10 -0.06 0.03 0.06 0.04 -0.02 -0.05 -0.02 0.03 43 6 0.00 -0.04 0.00 -0.00 0.02 -0.00 -0.00 0.02 -0.00 44 1 -0.18 0.24 0.09 0.11 -0.15 -0.05 0.10 -0.13 -0.04 45 1 0.14 0.24 -0.13 -0.09 -0.15 0.08 -0.08 -0.13 0.07 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 0.01 -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 -0.01 49 1 -0.03 -0.01 -0.01 0.03 0.01 0.01 -0.05 -0.03 0.01 50 1 -0.02 0.01 0.03 0.01 -0.01 -0.02 -0.03 0.03 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 0.01 0.00 -0.00 -0.00 -0.00 0.01 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 -0.01 -0.00 -0.01 0.00 0.00 0.00 0.01 -0.00 0.02 55 1 0.07 -0.02 0.04 -0.05 0.01 -0.02 -0.15 0.08 -0.11 56 1 -0.01 0.05 0.07 0.00 -0.03 -0.04 0.03 -0.09 -0.18 57 6 -0.00 0.03 -0.00 0.00 -0.02 0.00 -0.01 0.02 -0.00 58 1 0.07 -0.20 -0.13 -0.04 0.13 0.09 0.05 -0.12 -0.08 59 1 -0.04 -0.19 0.16 0.03 0.12 -0.11 -0.01 -0.11 0.11 60 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 61 1 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 62 6 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.01 63 1 0.02 0.02 -0.03 -0.02 -0.02 0.03 -0.03 -0.01 0.07 64 1 0.05 -0.01 0.01 -0.04 0.01 -0.01 -0.05 0.04 0.01 65 6 0.01 -0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 0.02 66 1 0.01 0.07 -0.17 -0.00 -0.05 0.11 0.01 0.09 -0.20 67 1 -0.14 -0.09 -0.08 0.09 0.06 0.06 -0.16 -0.11 -0.10 68 6 0.00 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.02 -0.01 69 1 -0.05 0.06 -0.02 0.03 -0.04 0.01 0.10 -0.12 0.05 70 1 0.04 0.07 0.01 -0.03 -0.05 -0.01 -0.09 -0.12 -0.01 71 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 72 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.01 73 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.02 -0.01 74 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.00 75 6 0.02 -0.01 0.00 0.03 -0.02 0.00 0.00 -0.00 0.00 76 6 0.00 0.01 -0.04 0.00 0.01 -0.06 -0.00 -0.00 0.00 77 1 -0.09 0.19 0.01 -0.14 0.30 0.01 -0.00 0.00 0.00 78 1 -0.21 -0.04 -0.05 -0.32 -0.06 -0.08 -0.00 -0.00 0.00 79 1 -0.07 -0.24 0.20 -0.10 -0.36 0.30 0.00 0.00 -0.00 80 1 0.05 0.12 0.28 0.08 0.19 0.43 -0.00 -0.00 -0.00 81 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.24 0.04 -0.05 82 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.08 0.15 0.20 83 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.04 -0.14 0.12 84 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.12 -0.14 -0.05 85 1 -0.00 0.01 -0.01 0.00 0.02 -0.02 0.00 0.02 -0.01 86 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.00 -0.00 87 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 88 1 0.00 0.00 0.01 -0.00 -0.00 0.00 -0.02 0.03 0.09 89 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.06 -0.02 -0.01 90 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.04 0.08 -0.00 91 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.01 -0.01 92 1 -0.00 -0.00 -0.02 -0.00 0.00 0.01 -0.01 0.18 0.01 93 1 -0.02 -0.01 -0.01 0.01 0.00 0.00 -0.07 -0.21 -0.05 94 1 0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.19 -0.06 0.20 95 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 -0.00 0.01 96 1 0.01 -0.01 0.01 -0.00 0.01 -0.01 -0.23 0.13 -0.09 97 1 0.02 0.02 0.01 -0.01 -0.01 -0.00 -0.09 -0.15 -0.16 98 1 -0.00 0.01 -0.01 0.00 -0.00 0.01 0.01 0.07 0.16 214 215 216 A A A Frequencies -- 1492.6213 1493.2869 1494.3582 Red. masses -- 1.0838 1.0961 1.0534 Frc consts -- 1.4226 1.4400 1.3859 IR Inten -- 12.3526 9.3152 7.3588 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 0.02 -0.00 -0.00 0.01 -0.01 -0.00 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 0.00 -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 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 14 1 -0.00 0.01 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 0.02 0.00 -0.04 -0.00 -0.00 0.01 -0.00 -0.00 0.00 17 1 -0.02 0.03 -0.02 0.01 -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 -0.04 -0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 20 1 -0.01 -0.00 -0.04 0.00 0.00 0.01 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 -0.01 0.00 -0.00 -0.00 24 1 0.01 -0.01 0.00 -0.04 -0.02 0.04 -0.02 -0.02 0.03 25 1 0.01 -0.00 0.00 0.01 0.04 0.05 0.01 0.02 0.03 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 -0.01 -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 0.04 -0.03 -0.00 -0.04 0.03 0.00 0.01 -0.00 -0.00 31 1 0.03 0.02 0.04 -0.03 -0.02 -0.03 0.01 0.00 0.01 32 6 0.00 -0.03 0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 33 1 0.06 0.17 0.10 -0.03 -0.09 -0.05 0.01 0.03 0.02 34 1 -0.08 0.16 -0.13 0.04 -0.08 0.06 -0.01 0.03 -0.02 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 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 37 6 0.00 0.01 -0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.01 38 1 -0.01 -0.02 0.01 0.02 -0.01 0.05 0.01 -0.02 0.04 39 1 -0.02 -0.01 0.00 -0.03 0.03 0.04 -0.03 0.02 0.03 40 6 -0.01 0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 41 1 0.06 -0.04 0.04 -0.04 0.02 -0.04 0.02 -0.01 0.01 42 1 0.06 0.02 -0.03 -0.05 -0.02 0.02 0.02 0.01 -0.01 43 6 0.00 -0.02 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 44 1 -0.12 0.16 0.05 0.05 -0.07 -0.03 -0.02 0.03 0.01 45 1 0.10 0.16 -0.08 -0.04 -0.07 0.03 0.02 0.03 -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 -0.01 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 48 6 -0.01 0.00 0.01 -0.05 -0.00 0.03 0.00 0.00 -0.00 49 1 0.12 0.07 0.00 0.39 0.22 0.01 -0.01 -0.01 0.00 50 1 0.07 -0.06 -0.10 0.24 -0.20 -0.33 -0.01 0.00 0.02 51 6 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 52 1 -0.01 -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 0.01 -0.00 -0.00 0.00 54 6 -0.00 0.00 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 55 1 0.13 -0.08 0.10 -0.06 -0.00 -0.02 -0.04 0.01 -0.02 56 1 -0.03 0.08 0.16 -0.00 -0.04 -0.04 0.00 -0.03 -0.04 57 6 0.01 -0.02 0.00 0.01 0.01 0.00 -0.00 -0.01 0.00 58 1 -0.07 0.15 0.09 0.00 -0.09 -0.07 -0.02 0.06 0.04 59 1 0.01 0.14 -0.13 -0.05 -0.08 0.06 0.02 0.06 -0.05 60 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 61 1 -0.01 -0.01 -0.00 -0.02 0.01 0.02 0.00 -0.00 0.00 62 6 -0.01 0.01 0.01 -0.05 -0.00 0.02 -0.00 0.00 0.00 63 1 0.06 0.04 -0.13 0.23 0.21 -0.36 0.00 -0.00 -0.00 64 1 0.12 -0.08 -0.00 0.43 -0.18 0.05 0.00 -0.00 -0.00 65 6 -0.01 -0.00 -0.02 0.01 -0.01 -0.00 0.00 0.00 0.01 66 1 -0.01 -0.07 0.17 -0.03 0.03 -0.01 0.01 0.02 -0.05 67 1 0.13 0.09 0.09 -0.04 0.01 -0.00 -0.04 -0.03 -0.03 68 6 0.00 -0.02 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.00 69 1 -0.13 0.15 -0.05 0.06 -0.08 0.06 -0.05 0.05 -0.02 70 1 0.11 0.16 0.02 -0.07 -0.09 0.01 0.04 0.06 0.01 71 6 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.00 -0.00 72 1 -0.01 -0.01 -0.00 -0.02 -0.00 0.01 0.00 -0.00 0.00 73 6 -0.02 -0.01 -0.01 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 -0.00 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 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 80 1 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 81 1 0.23 0.04 -0.05 -0.03 -0.01 0.01 0.00 -0.00 0.00 82 1 0.08 0.15 0.20 -0.01 -0.02 -0.03 0.00 -0.01 0.00 83 1 -0.05 -0.15 0.12 0.01 0.02 -0.01 0.00 0.00 -0.00 84 1 0.12 -0.14 -0.05 -0.01 0.02 0.01 -0.00 0.00 0.00 85 1 -0.00 0.02 -0.01 -0.00 0.01 -0.01 -0.00 0.00 -0.00 86 6 0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.03 87 6 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.01 0.02 -0.03 88 1 -0.03 0.01 0.06 0.01 0.01 0.00 0.21 0.25 0.18 89 1 0.04 0.01 -0.05 -0.00 -0.01 0.02 0.08 -0.28 0.43 90 1 -0.02 0.10 0.01 -0.01 -0.02 -0.01 -0.21 -0.28 -0.11 91 6 0.01 0.01 -0.01 -0.00 -0.00 0.00 0.01 -0.01 -0.02 92 1 -0.01 0.12 -0.02 0.00 -0.01 0.01 -0.01 0.22 0.21 93 1 -0.08 -0.17 -0.05 0.02 0.02 0.01 0.11 -0.13 0.00 94 1 -0.13 -0.05 0.16 0.01 0.01 -0.02 -0.27 0.00 0.11 95 6 0.01 -0.00 0.01 -0.00 0.00 -0.00 -0.01 0.02 0.01 96 1 -0.20 0.10 -0.06 0.04 -0.01 0.01 0.26 -0.04 -0.04 97 1 -0.05 -0.11 -0.13 0.00 0.01 0.02 -0.12 0.01 0.13 98 1 0.00 0.09 0.12 0.00 -0.02 -0.02 0.03 -0.29 -0.09 217 218 219 A A A Frequencies -- 1494.4288 1495.0221 1496.2224 Red. masses -- 1.0973 1.0960 1.0726 Frc consts -- 1.4438 1.4432 1.4148 IR Inten -- 10.3396 19.6796 11.4750 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 0.01 0.00 0.00 -0.00 0.01 3 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 4 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 0.00 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 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 14 1 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -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 0.01 0.00 -0.02 -0.01 -0.01 0.04 17 1 -0.00 0.00 -0.00 -0.01 0.02 -0.01 0.02 -0.03 0.01 18 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 19 1 0.01 0.00 0.00 -0.05 -0.00 -0.00 0.15 0.01 0.01 20 1 0.00 -0.00 0.01 -0.01 -0.00 -0.05 0.03 0.00 0.14 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 -0.05 0.00 0.00 -0.01 -0.00 0.00 0.00 24 1 -0.28 -0.20 0.33 -0.03 -0.03 0.04 0.02 0.01 -0.01 25 1 0.11 0.25 0.40 0.02 0.03 0.05 -0.00 -0.02 -0.02 26 6 0.01 -0.00 -0.01 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 0.00 -0.00 -0.02 0.01 0.00 -0.00 0.00 -0.00 0.00 29 6 0.00 -0.01 0.01 0.01 -0.00 0.00 0.01 0.00 0.00 30 1 -0.04 0.04 -0.01 -0.06 0.03 0.01 -0.05 0.02 0.02 31 1 -0.03 -0.01 -0.05 -0.04 -0.03 -0.05 -0.03 -0.03 -0.03 32 6 -0.01 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 33 1 0.03 0.02 -0.00 0.01 -0.04 -0.03 0.02 0.03 0.01 34 1 0.02 0.02 -0.04 0.02 -0.03 0.02 -0.01 0.03 -0.02 35 6 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 36 1 0.01 -0.01 -0.03 0.01 -0.00 -0.00 0.00 -0.00 0.00 37 6 0.01 -0.00 -0.06 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 38 1 0.14 -0.18 0.42 0.02 -0.02 0.06 0.00 -0.00 0.01 39 1 -0.30 0.22 0.31 -0.04 0.04 0.04 -0.01 0.01 0.01 40 6 -0.00 0.01 0.01 0.01 0.00 0.00 0.01 0.00 0.00 41 1 -0.00 -0.02 -0.03 -0.06 0.03 -0.05 -0.04 0.02 -0.03 42 1 -0.00 -0.03 -0.01 -0.07 -0.04 0.02 -0.04 -0.03 0.01 43 6 0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 44 1 -0.05 0.05 -0.01 0.01 -0.02 -0.00 -0.02 0.03 0.02 45 1 0.02 0.05 -0.05 -0.01 -0.02 0.01 0.02 0.03 -0.01 46 6 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 47 1 0.01 -0.00 -0.03 0.00 0.00 -0.00 0.00 -0.00 0.00 48 6 0.01 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.00 0.00 49 1 -0.05 -0.03 0.00 -0.01 0.03 -0.03 0.01 0.02 -0.01 50 1 -0.03 0.02 0.05 -0.01 0.02 -0.03 0.01 -0.00 -0.02 51 6 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 52 1 0.00 -0.00 0.00 -0.00 0.01 -0.02 -0.00 0.00 -0.01 53 6 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 54 6 0.00 0.00 0.01 -0.02 -0.01 -0.03 -0.01 -0.00 -0.01 55 1 -0.03 0.02 -0.03 0.27 -0.09 0.17 0.09 -0.03 0.06 56 1 0.01 -0.02 -0.04 -0.01 0.19 0.26 -0.00 0.06 0.09 57 6 -0.00 -0.01 -0.00 0.00 0.04 0.00 0.00 0.01 0.00 58 1 -0.00 0.03 0.02 0.06 -0.25 -0.17 0.02 -0.08 -0.06 59 1 0.01 0.03 -0.02 -0.07 -0.23 0.19 -0.02 -0.08 0.06 60 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 61 1 0.00 -0.00 0.00 -0.01 0.02 -0.02 -0.00 0.01 -0.01 62 6 0.00 -0.00 -0.00 0.01 0.00 -0.01 0.00 0.00 -0.00 63 1 -0.02 -0.02 0.04 -0.06 -0.05 0.10 -0.02 -0.02 0.03 64 1 -0.04 0.02 -0.00 -0.12 0.05 -0.01 -0.04 0.02 -0.00 65 6 0.00 0.00 0.01 -0.02 -0.01 -0.04 -0.01 -0.00 -0.01 66 1 0.01 0.02 -0.05 -0.02 -0.12 0.32 -0.01 -0.04 0.11 67 1 -0.04 -0.03 -0.03 0.24 0.19 0.17 0.08 0.06 0.06 68 6 0.00 -0.00 0.00 -0.01 0.03 0.01 -0.00 0.01 0.00 69 1 -0.02 0.02 -0.01 0.17 -0.19 0.04 0.05 -0.06 0.01 70 1 0.02 0.02 -0.00 -0.13 -0.21 -0.07 -0.04 -0.06 -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 -0.01 0.02 -0.02 -0.00 0.01 -0.01 73 6 0.00 -0.00 0.00 -0.01 -0.01 -0.01 0.02 0.01 0.01 74 6 0.00 -0.00 0.00 -0.01 0.02 -0.00 0.01 -0.05 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 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.01 -0.03 -0.00 78 1 0.01 0.00 0.00 0.01 0.00 0.00 0.03 0.01 0.01 79 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.02 0.01 80 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.02 81 1 -0.00 -0.00 0.00 0.12 0.02 -0.03 -0.22 -0.04 0.05 82 1 -0.00 -0.00 -0.00 0.04 0.07 0.10 -0.08 -0.14 -0.19 83 1 0.01 0.02 -0.02 -0.04 -0.12 0.10 0.10 0.32 -0.25 84 1 -0.02 0.02 0.01 0.10 -0.12 -0.05 -0.26 0.30 0.12 85 1 -0.01 -0.01 0.01 0.00 -0.02 0.01 -0.00 -0.01 0.01 86 6 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.02 -0.00 -0.01 87 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.01 88 1 -0.03 -0.03 -0.02 0.04 0.04 0.01 -0.02 0.04 0.11 89 1 -0.01 0.03 -0.05 0.00 -0.05 0.08 0.07 -0.03 -0.01 90 1 0.02 0.04 0.01 -0.03 -0.07 -0.02 -0.05 0.10 -0.01 91 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.01 -0.01 92 1 0.00 -0.02 -0.02 0.00 -0.01 0.02 -0.01 0.20 0.03 93 1 -0.01 0.01 -0.00 0.02 0.01 0.01 -0.06 -0.22 -0.05 94 1 0.03 -0.00 -0.01 -0.00 0.01 -0.01 -0.22 -0.05 0.20 95 6 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.02 -0.00 0.01 96 1 -0.04 0.01 0.00 0.11 -0.04 0.02 -0.24 0.12 -0.07 97 1 0.01 -0.01 -0.02 0.01 0.05 0.06 -0.08 -0.14 -0.15 98 1 -0.00 0.03 0.02 -0.00 -0.06 -0.07 0.01 0.10 0.16 220 221 222 A A A Frequencies -- 1497.5452 1499.2645 1501.6252 Red. masses -- 1.0961 1.0918 1.0894 Frc consts -- 1.4483 1.4460 1.4473 IR Inten -- 7.1860 10.4584 4.6648 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 0.01 -0.00 2 1 -0.01 0.00 -0.00 0.02 -0.01 0.00 -0.02 0.01 -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 -0.00 -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 -0.01 9 6 -0.00 -0.00 0.00 0.01 0.01 -0.01 0.00 0.00 -0.01 10 1 0.01 -0.00 -0.01 -0.08 0.04 0.14 -0.03 0.02 0.06 11 1 0.01 0.01 -0.00 -0.10 -0.14 0.05 -0.03 -0.06 0.02 12 6 0.00 -0.00 -0.00 -0.02 0.01 0.01 0.01 -0.00 -0.00 13 1 -0.04 -0.00 0.01 0.21 0.02 -0.10 -0.06 -0.00 0.02 14 1 -0.01 0.04 0.01 0.05 -0.21 -0.10 -0.02 0.06 0.02 15 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.03 -0.06 16 1 -0.00 0.00 0.00 -0.01 -0.01 0.02 -0.26 -0.09 0.51 17 1 0.00 -0.00 0.00 0.02 -0.02 0.01 0.37 -0.33 0.31 18 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 19 1 0.01 0.00 0.00 0.02 -0.01 0.00 -0.00 0.01 0.00 20 1 0.00 0.00 0.01 0.01 -0.00 0.02 -0.00 0.02 -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 0.02 -0.01 -0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 24 1 -0.15 -0.06 0.14 -0.02 -0.01 0.02 -0.00 -0.01 0.01 25 1 0.02 0.14 0.17 0.00 0.02 0.02 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 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 28 1 -0.02 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 29 6 -0.05 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 30 1 0.33 -0.14 -0.10 0.03 -0.01 -0.01 0.02 -0.01 -0.00 31 1 0.24 0.20 0.20 0.02 0.02 0.02 0.01 0.01 0.01 32 6 0.01 0.03 -0.01 0.00 0.01 -0.00 0.00 -0.01 0.00 33 1 -0.09 -0.20 -0.10 -0.02 -0.04 -0.02 0.02 0.05 0.03 34 1 0.07 -0.17 0.15 0.02 -0.03 0.03 -0.02 0.05 -0.04 35 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 36 1 -0.02 0.01 -0.01 -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 -0.03 0.03 -0.08 -0.01 0.01 -0.02 -0.00 -0.00 0.00 39 1 0.06 -0.05 -0.06 0.01 -0.01 -0.01 -0.01 -0.00 0.00 40 6 -0.03 -0.01 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 41 1 0.22 -0.10 0.20 0.00 -0.00 0.00 0.05 -0.03 0.04 42 1 0.25 0.17 -0.07 0.00 0.00 0.00 0.05 0.03 -0.02 43 6 0.00 0.04 0.01 -0.00 0.01 0.00 0.00 -0.00 0.00 44 1 0.16 -0.24 -0.11 0.03 -0.04 -0.02 -0.02 0.02 0.00 45 1 -0.17 -0.24 0.10 -0.02 -0.04 0.02 0.01 0.02 -0.01 46 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 47 1 -0.02 0.02 -0.01 -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 0.01 0.01 -0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 50 1 0.01 -0.01 -0.01 -0.00 0.00 0.01 0.01 -0.00 -0.01 51 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 52 1 -0.00 -0.00 -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 -0.01 -0.00 -0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 55 1 0.11 -0.05 0.08 0.02 -0.01 0.02 -0.03 0.02 -0.02 56 1 -0.01 0.07 0.12 -0.00 0.01 0.02 0.00 -0.02 -0.03 57 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 58 1 -0.01 0.02 0.01 -0.01 0.02 0.02 0.01 -0.03 -0.02 59 1 -0.00 0.02 -0.02 0.00 0.02 -0.02 -0.00 -0.03 0.02 60 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 61 1 -0.00 -0.00 -0.01 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 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 64 1 -0.02 0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.01 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 -0.04 0.08 0.00 -0.00 0.00 -0.00 0.00 0.00 67 1 0.06 0.05 0.04 0.00 0.00 0.00 0.00 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 -0.06 0.08 -0.03 -0.03 0.04 -0.01 0.03 -0.04 0.01 70 1 0.05 0.08 0.03 0.03 0.04 0.01 -0.03 -0.04 -0.01 71 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 72 1 -0.00 -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 0.02 0.02 0.01 74 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.03 -0.01 75 6 0.01 -0.00 0.00 -0.06 0.03 -0.02 0.00 -0.00 0.00 76 6 0.00 -0.00 0.00 -0.00 0.01 -0.04 -0.00 -0.00 -0.00 77 1 -0.03 0.06 0.00 0.23 -0.48 -0.03 -0.01 0.02 -0.00 78 1 -0.06 -0.01 -0.02 0.51 0.10 0.14 -0.02 -0.00 -0.00 79 1 0.01 0.02 -0.02 -0.07 -0.25 0.21 -0.00 -0.01 0.01 80 1 -0.01 -0.01 -0.03 0.06 0.13 0.30 0.00 0.00 0.01 81 1 -0.02 -0.00 0.01 0.02 0.00 -0.00 -0.22 -0.02 0.04 82 1 -0.01 -0.02 -0.02 0.01 0.01 0.01 -0.07 -0.15 -0.17 83 1 0.01 0.03 -0.02 -0.01 -0.02 0.02 -0.07 -0.21 0.16 84 1 -0.02 0.03 0.01 0.02 -0.02 -0.01 0.17 -0.20 -0.08 85 1 0.00 -0.00 0.00 -0.01 0.01 -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 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 88 1 -0.00 0.01 0.02 -0.00 -0.00 -0.00 -0.01 0.01 0.03 89 1 0.01 -0.01 0.00 -0.00 -0.00 0.00 0.02 -0.00 -0.01 90 1 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 0.03 -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 0.03 0.01 0.00 -0.00 0.00 -0.00 0.04 0.01 93 1 -0.01 -0.04 -0.01 0.00 0.00 0.00 -0.00 -0.03 -0.01 94 1 -0.04 -0.01 0.03 0.00 0.00 -0.00 -0.04 -0.00 0.03 95 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 96 1 -0.03 0.01 -0.01 0.01 -0.00 0.00 -0.06 0.02 -0.01 97 1 -0.01 -0.02 -0.02 0.00 0.00 0.00 -0.01 -0.03 -0.03 98 1 0.00 0.01 0.02 -0.00 -0.00 -0.01 0.00 0.03 0.04 223 224 225 A A A Frequencies -- 1502.2120 1504.8103 1505.6464 Red. masses -- 1.0910 1.0836 1.0905 Frc consts -- 1.4506 1.4457 1.4566 IR Inten -- 5.0232 2.3887 4.9017 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.00 0.01 2 1 -0.01 0.01 0.00 -0.03 0.01 -0.00 0.09 -0.04 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 -0.01 -0.00 -0.00 6 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 0.01 7 8 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.00 -0.00 -0.00 8 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.01 9 6 0.00 0.00 -0.00 -0.02 -0.02 0.04 0.00 0.00 -0.01 10 1 -0.02 0.01 0.04 0.16 -0.09 -0.37 -0.04 0.02 0.10 11 1 -0.02 -0.03 0.01 0.17 0.35 -0.14 -0.04 -0.09 0.04 12 6 0.00 -0.00 0.00 -0.04 0.03 0.02 0.01 -0.01 -0.01 13 1 -0.02 -0.00 0.00 0.46 0.03 -0.20 -0.14 -0.01 0.06 14 1 -0.01 0.02 -0.01 0.12 -0.46 -0.16 -0.04 0.14 0.05 15 6 0.00 -0.01 0.01 -0.00 0.01 -0.01 -0.00 0.02 -0.02 16 1 0.05 0.02 -0.10 -0.05 -0.02 0.10 -0.12 -0.05 0.19 17 1 -0.07 0.06 -0.06 0.07 -0.07 0.06 0.15 -0.16 0.13 18 6 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.03 -0.01 -0.03 19 1 -0.01 -0.00 -0.00 0.17 0.01 0.01 0.43 0.00 0.02 20 1 -0.00 -0.00 -0.01 0.04 0.01 0.17 0.10 0.02 0.42 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 -0.01 -0.01 0.01 0.00 0.00 -0.00 25 1 -0.00 0.02 0.02 0.00 0.01 0.01 -0.00 -0.00 -0.00 26 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 27 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 28 1 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 29 6 -0.02 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 30 1 0.13 -0.07 -0.02 0.02 -0.01 -0.01 0.01 -0.00 -0.00 31 1 0.09 0.07 0.09 0.02 0.01 0.01 0.00 0.00 0.01 32 6 0.01 -0.04 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 33 1 0.09 0.29 0.18 0.01 0.03 0.02 -0.01 -0.00 0.00 34 1 -0.13 0.25 -0.20 -0.01 0.03 -0.02 0.00 -0.00 0.00 35 6 -0.00 -0.01 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 -0.00 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 -0.02 -0.01 -0.02 -0.00 0.00 -0.01 -0.00 0.00 -0.01 39 1 -0.01 -0.04 -0.02 0.00 -0.01 -0.01 0.01 -0.01 -0.01 40 6 -0.04 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 41 1 0.27 -0.15 0.24 0.03 -0.02 0.02 -0.01 0.00 -0.01 42 1 0.31 0.18 -0.12 0.04 0.02 -0.02 -0.01 0.00 0.01 43 6 0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 44 1 -0.07 0.08 0.01 -0.00 0.00 -0.00 0.01 -0.01 -0.00 45 1 0.04 0.08 -0.05 -0.00 0.00 -0.00 -0.00 -0.01 0.01 46 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 47 1 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 48 6 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 49 1 0.06 0.04 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 50 1 0.03 -0.03 -0.06 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 0.01 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 0.01 -0.00 0.02 0.00 0.00 0.00 0.00 -0.00 0.00 55 1 -0.17 0.08 -0.12 -0.01 0.01 -0.01 -0.01 -0.00 -0.00 56 1 0.03 -0.11 -0.19 0.00 -0.01 -0.01 0.00 0.00 -0.01 57 6 -0.00 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 58 1 0.04 -0.14 -0.09 0.00 -0.01 -0.01 0.00 0.00 0.00 59 1 -0.02 -0.13 0.11 -0.00 -0.01 0.01 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 0.01 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 62 6 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 63 1 -0.01 0.00 0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 64 1 -0.03 0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 65 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 66 1 -0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 67 1 -0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 68 6 -0.00 0.03 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 69 1 0.17 -0.21 0.07 0.01 -0.01 0.00 0.00 -0.00 0.00 70 1 -0.16 -0.23 -0.03 -0.01 -0.01 -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 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 73 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.04 -0.03 -0.02 74 6 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.02 0.01 75 6 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 76 6 -0.00 0.00 -0.01 0.00 -0.00 0.01 -0.00 0.00 -0.00 77 1 0.02 -0.04 -0.00 -0.01 0.02 0.00 -0.01 0.02 0.00 78 1 0.05 0.01 0.01 -0.01 -0.01 -0.01 -0.02 -0.00 -0.01 79 1 -0.01 -0.03 0.03 0.02 0.10 -0.08 -0.01 -0.03 0.02 80 1 0.01 0.02 0.04 -0.03 -0.05 -0.12 0.01 0.01 0.04 81 1 0.03 0.00 -0.00 0.06 0.01 -0.02 0.37 0.07 -0.09 82 1 0.01 0.02 0.02 0.02 0.04 0.05 0.13 0.25 0.31 83 1 0.01 0.04 -0.03 -0.00 -0.01 0.01 0.04 0.14 -0.11 84 1 -0.03 0.03 0.01 0.01 -0.01 -0.00 -0.11 0.12 0.05 85 1 0.01 0.00 -0.00 -0.00 -0.02 0.01 -0.02 0.04 -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 -0.01 -0.02 0.00 -0.00 -0.01 0.01 -0.01 -0.05 89 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.03 0.01 0.01 90 1 0.01 -0.01 0.00 0.01 -0.01 0.00 0.02 -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 -0.01 -0.01 0.00 -0.06 -0.03 93 1 -0.00 0.02 0.00 -0.01 0.01 0.00 -0.01 0.04 0.01 94 1 0.02 0.00 -0.01 0.01 -0.00 -0.00 0.07 -0.00 -0.03 95 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 96 1 0.02 -0.00 -0.00 0.01 -0.00 -0.00 0.07 -0.02 0.00 97 1 -0.01 0.00 0.01 -0.00 0.00 0.01 0.01 0.03 0.04 98 1 0.00 -0.02 -0.01 0.00 -0.01 -0.01 -0.00 -0.04 -0.05 226 227 228 A A A Frequencies -- 1511.3121 1514.7032 1517.1783 Red. masses -- 1.0669 1.0936 1.0942 Frc consts -- 1.4358 1.4783 1.4839 IR Inten -- 11.7584 0.3266 1.5954 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 -0.00 0.01 -0.01 -0.01 -0.02 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 0.01 0.00 0.00 6 6 0.01 0.01 0.00 0.00 0.00 -0.00 -0.01 -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 -0.01 11 1 0.01 0.01 -0.00 0.01 0.02 -0.01 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 0.01 0.00 -0.00 -0.00 14 1 -0.00 0.01 0.00 -0.00 0.01 0.00 -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 0.01 0.00 -0.02 0.01 0.00 -0.01 0.00 0.00 -0.00 17 1 -0.01 0.01 -0.01 -0.01 0.01 -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 0.05 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 20 1 0.01 0.00 0.05 0.00 0.00 0.02 0.01 0.00 0.02 21 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 22 6 0.00 0.00 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 -0.01 0.00 0.03 24 1 0.00 0.00 -0.00 0.03 0.02 -0.04 0.14 0.11 -0.17 25 1 -0.00 -0.00 -0.00 -0.01 -0.03 -0.04 -0.06 -0.13 -0.21 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 0.00 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 0.01 0.00 0.00 0.02 0.00 0.01 30 1 0.00 -0.00 -0.00 -0.04 0.02 0.01 -0.17 0.08 0.04 31 1 0.00 0.00 0.00 -0.03 -0.03 -0.02 -0.12 -0.10 -0.11 32 6 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.04 -0.00 33 1 0.00 0.01 0.01 -0.04 -0.08 -0.04 -0.10 -0.28 -0.16 34 1 -0.00 0.01 -0.01 0.04 -0.07 0.06 0.12 -0.24 0.20 35 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 36 1 0.00 -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 -0.02 0.04 0.07 -0.09 0.21 39 1 -0.00 -0.00 -0.00 -0.03 0.02 0.03 -0.15 0.11 0.15 40 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.05 -0.00 -0.01 41 1 0.01 -0.00 0.01 0.01 -0.01 0.01 0.28 -0.14 0.26 42 1 0.01 0.01 -0.00 0.01 0.01 -0.00 0.33 0.20 -0.11 43 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 0.00 44 1 -0.00 0.00 0.00 -0.02 0.03 0.01 -0.12 0.15 0.05 45 1 0.00 0.00 -0.00 0.02 0.03 -0.01 0.10 0.16 -0.08 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 0.23 0.13 0.01 -0.04 -0.02 -0.00 50 1 -0.01 0.01 0.01 0.14 -0.12 -0.19 -0.02 0.02 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 -0.01 -0.00 -0.01 55 1 -0.00 0.00 -0.00 -0.24 0.10 -0.16 0.07 -0.03 0.05 56 1 0.00 -0.00 -0.00 0.03 -0.16 -0.26 -0.01 0.05 0.07 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 0.06 -0.18 -0.12 -0.01 0.03 0.02 59 1 0.00 0.01 -0.01 -0.04 -0.17 0.15 0.01 0.03 -0.03 60 6 -0.00 0.00 0.00 0.01 0.00 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 -0.13 -0.11 0.20 0.02 0.02 -0.03 64 1 0.01 -0.00 0.00 -0.24 0.11 -0.03 0.04 -0.02 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 -0.01 -0.01 -0.10 0.22 0.00 0.01 -0.03 67 1 -0.01 -0.01 -0.01 0.17 0.12 0.11 -0.03 -0.01 -0.01 68 6 0.00 0.00 -0.00 0.00 -0.04 0.00 0.00 0.00 -0.00 69 1 0.01 -0.02 0.01 -0.23 0.27 -0.09 0.02 -0.03 0.01 70 1 -0.01 -0.02 -0.00 0.20 0.30 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 0.00 -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 -0.01 0.00 0.00 -0.01 -0.00 78 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 79 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 80 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 81 1 0.04 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 82 1 0.01 0.02 0.03 -0.00 -0.00 -0.00 0.00 0.00 0.00 83 1 -0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.00 -0.00 0.00 84 1 0.01 -0.01 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 85 1 -0.01 -0.00 0.00 -0.01 0.01 -0.01 0.01 -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 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 88 1 -0.11 0.09 0.33 -0.00 0.00 0.01 0.00 -0.00 -0.00 89 1 0.22 -0.05 -0.06 0.01 -0.00 -0.00 -0.00 0.00 0.00 90 1 -0.17 0.31 -0.03 -0.00 0.01 -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 0.01 0.03 0.37 0.00 -0.00 0.02 -0.00 0.00 -0.00 93 1 0.35 0.10 0.10 0.02 0.02 0.01 -0.00 -0.00 -0.00 94 1 -0.15 0.12 -0.15 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 -0.08 -0.11 0.19 -0.00 -0.00 0.01 0.00 0.00 -0.00 97 1 0.32 0.18 -0.02 0.01 0.01 0.00 -0.00 -0.00 -0.00 98 1 -0.07 0.34 -0.12 -0.00 0.01 -0.01 0.00 -0.00 0.00 229 230 231 A A A Frequencies -- 1517.7740 1520.3472 1558.5746 Red. masses -- 1.1035 1.1032 2.4100 Frc consts -- 1.4977 1.5024 3.4492 IR Inten -- 3.3965 4.3433 186.0700 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 -0.06 -0.04 0.05 2 1 -0.03 0.01 -0.01 -0.01 0.00 -0.00 0.67 -0.40 0.18 3 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 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 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.13 -0.12 -0.01 6 6 0.00 0.00 -0.00 -0.01 -0.01 0.00 0.19 0.19 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 -0.02 -0.00 0.00 -0.00 10 1 -0.22 0.12 0.41 -0.10 0.05 0.18 0.00 -0.00 0.00 11 1 -0.19 -0.41 0.15 -0.09 -0.18 0.07 0.00 -0.00 0.00 12 6 -0.04 0.02 0.02 -0.01 0.01 0.01 -0.00 0.00 0.00 13 1 0.34 0.03 -0.17 0.07 0.01 -0.04 0.04 0.00 -0.02 14 1 0.08 -0.34 -0.11 0.02 -0.07 -0.02 0.01 -0.04 -0.01 15 6 -0.00 0.01 -0.01 0.01 -0.02 0.03 0.00 -0.00 0.00 16 1 -0.04 -0.02 0.06 0.12 0.04 -0.20 0.01 0.00 -0.01 17 1 0.05 -0.04 0.04 -0.17 0.13 -0.14 -0.01 0.00 -0.01 18 6 0.02 0.00 0.01 -0.05 -0.00 -0.04 0.00 0.00 0.00 19 1 -0.16 -0.01 -0.01 0.47 0.03 0.02 -0.04 0.01 -0.00 20 1 -0.03 -0.01 -0.16 0.10 0.01 0.46 -0.01 -0.00 -0.04 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 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.01 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 -0.02 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 0.00 -0.00 -0.00 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 -0.01 0.01 32 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 33 1 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.05 -0.03 0.01 34 1 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.02 0.02 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 0.01 -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 -0.01 -0.00 41 1 0.01 -0.01 0.01 -0.01 0.00 -0.01 0.03 -0.02 0.03 42 1 0.01 0.00 -0.01 -0.01 -0.01 0.00 0.05 0.05 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 0.01 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 0.00 0.00 0.00 -0.01 0.00 0.00 48 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 -0.00 -0.00 49 1 0.01 0.01 -0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 50 1 0.01 -0.01 -0.01 -0.00 0.00 0.01 -0.00 0.02 -0.00 51 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 52 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.03 0.03 -0.04 53 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.04 -0.01 -0.01 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 -0.01 0.00 -0.00 0.00 0.01 0.02 -0.01 56 1 0.00 -0.01 -0.01 -0.00 0.00 0.01 0.03 0.04 -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 0.00 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 0.01 -0.01 62 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 63 1 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 64 1 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 65 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 66 1 -0.00 -0.00 0.01 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 -0.01 -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 0.00 -0.00 0.00 0.02 -0.00 0.01 70 1 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.02 -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 0.03 -0.02 73 6 -0.01 -0.01 -0.00 0.02 0.02 0.01 0.01 0.00 0.00 74 6 0.00 -0.01 0.00 -0.01 0.04 -0.01 -0.00 0.01 -0.00 75 6 0.02 -0.01 0.01 0.01 -0.01 0.00 0.00 -0.00 0.00 76 6 0.00 -0.01 0.02 0.00 -0.00 0.01 0.00 -0.00 0.00 77 1 -0.08 0.18 -0.01 -0.04 0.08 -0.00 -0.00 0.01 -0.00 78 1 -0.18 -0.04 -0.05 -0.08 -0.02 -0.03 -0.01 -0.00 -0.00 79 1 0.03 0.14 -0.11 0.00 0.03 -0.02 0.01 0.03 -0.02 80 1 -0.04 -0.07 -0.15 -0.01 -0.02 -0.03 -0.01 -0.01 -0.04 81 1 0.09 0.02 -0.02 -0.21 -0.05 0.06 -0.06 -0.01 0.02 82 1 0.03 0.06 0.07 -0.07 -0.14 -0.18 -0.03 -0.03 -0.06 83 1 0.03 0.09 -0.08 -0.07 -0.23 0.18 -0.01 -0.05 0.04 84 1 -0.07 0.09 0.04 0.18 -0.22 -0.10 0.04 -0.05 -0.02 85 1 0.01 -0.02 0.01 0.00 0.00 -0.00 -0.43 0.03 0.00 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 0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.01 89 1 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.02 0.00 0.00 90 1 -0.01 0.01 -0.00 0.00 -0.01 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 -0.01 0.02 -0.00 0.02 -0.02 -0.00 -0.00 -0.02 93 1 0.02 0.01 0.01 -0.02 -0.02 -0.01 -0.02 -0.01 -0.01 94 1 0.00 0.01 -0.01 -0.01 -0.01 0.02 0.02 -0.01 0.02 95 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 96 1 0.01 -0.01 0.01 -0.02 0.01 -0.01 0.01 0.01 -0.01 97 1 0.02 0.01 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 -0.00 98 1 -0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 -0.01 0.00 232 233 234 A A A Frequencies -- 2315.6748 2856.6173 3004.8081 Red. masses -- 11.8499 1.0790 1.0702 Frc consts -- 37.4388 5.1876 5.6933 IR Inten -- 38.4686 127.1180 98.1475 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 0.06 -0.04 0.07 0.03 -0.02 -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 -0.04 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 -0.17 0.12 -0.04 17 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.69 0.05 -0.68 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 -0.02 20 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.05 -0.01 0.02 21 6 -0.18 -0.56 -0.36 0.00 0.00 0.00 -0.00 -0.00 -0.00 22 6 0.18 0.57 0.36 -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 -0.01 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 -0.00 0.00 0.00 -0.06 0.00 0.03 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 0.01 0.01 -0.01 85 1 -0.02 0.01 -0.01 -0.08 0.59 0.80 0.00 0.00 0.00 86 6 -0.02 -0.07 -0.04 -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 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 98 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 235 236 237 A A A Frequencies -- 3007.5241 3007.8827 3008.3891 Red. masses -- 1.0680 1.0679 1.0617 Frc consts -- 5.6916 5.6927 5.6611 IR Inten -- 14.0886 12.3480 22.8496 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 -0.02 -0.02 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 25 1 0.01 0.01 -0.01 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 -0.01 0.02 -0.02 -0.00 0.00 -0.00 -0.01 0.01 -0.02 28 1 0.18 -0.19 0.28 0.00 -0.00 0.00 0.13 -0.15 0.21 29 6 0.03 0.00 0.01 0.00 0.00 0.00 0.04 0.00 0.01 30 1 -0.12 -0.20 -0.20 -0.00 -0.00 -0.00 -0.16 -0.26 -0.26 31 1 -0.20 0.16 0.11 -0.00 0.00 0.00 -0.29 0.23 0.16 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 0.01 0.01 35 6 -0.02 -0.01 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 36 1 0.20 0.18 -0.14 -0.00 -0.00 0.00 -0.03 -0.03 0.03 37 6 0.01 -0.00 -0.03 -0.00 0.00 0.00 -0.01 0.00 0.05 38 1 -0.21 0.17 0.12 0.01 -0.00 -0.00 0.37 -0.29 -0.20 39 1 0.15 -0.17 0.23 -0.00 0.00 -0.01 -0.24 0.26 -0.36 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 -0.00 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 -0.03 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 44 1 0.24 0.21 -0.17 0.00 0.00 -0.00 0.06 0.05 -0.04 45 1 -0.26 0.20 0.14 -0.00 0.00 0.00 -0.07 0.06 0.04 46 6 0.01 0.02 0.02 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 47 1 -0.15 -0.24 -0.24 0.00 0.00 0.00 0.09 0.15 0.15 48 6 -0.00 0.00 0.00 0.01 -0.00 -0.01 0.00 -0.00 -0.00 49 1 0.00 -0.00 -0.00 -0.04 0.09 0.11 -0.00 0.01 0.01 50 1 0.00 0.00 0.00 -0.06 -0.05 -0.02 -0.00 -0.00 -0.00 51 6 0.00 -0.00 0.00 -0.03 0.02 -0.01 -0.00 0.00 -0.00 52 1 -0.00 0.00 -0.00 0.39 -0.25 0.14 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 -0.04 0.00 -0.00 0.00 -0.00 58 1 0.00 0.00 -0.00 0.10 0.21 -0.33 -0.00 -0.00 0.01 59 1 -0.00 0.00 0.00 -0.13 0.27 0.32 0.00 -0.01 -0.01 60 6 0.00 0.00 0.00 0.02 0.01 0.01 -0.00 -0.00 -0.00 61 1 -0.00 -0.00 -0.00 -0.20 -0.17 -0.06 0.02 0.01 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 -0.00 0.13 -0.08 0.05 -0.03 0.02 -0.01 64 1 0.00 0.00 -0.00 0.03 0.07 -0.11 -0.01 -0.02 0.03 65 6 -0.00 -0.00 -0.00 0.01 0.00 0.03 0.00 0.00 0.00 66 1 0.00 0.00 0.00 -0.24 -0.21 -0.07 -0.01 -0.01 -0.00 67 1 -0.00 -0.00 0.00 0.08 0.17 -0.25 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 -0.00 -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 -0.01 0.00 -0.00 71 6 -0.00 0.00 0.00 0.01 -0.01 -0.01 -0.00 0.00 0.00 72 1 0.00 -0.00 -0.00 -0.07 0.15 0.18 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 -0.00 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 -0.00 238 239 240 A A A Frequencies -- 3008.6931 3008.8416 3008.9873 Red. masses -- 1.0612 1.0618 1.0619 Frc consts -- 5.6601 5.6637 5.6648 IR Inten -- 22.6440 23.6247 24.3001 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 -0.00 -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 -0.03 0.04 -0.05 -0.00 0.00 -0.00 0.01 -0.01 0.01 29 6 0.04 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 30 1 -0.15 -0.25 -0.25 0.01 0.02 0.02 -0.00 -0.01 -0.01 31 1 -0.27 0.22 0.15 0.02 -0.02 -0.01 -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 0.00 -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 -0.02 -0.01 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 36 1 0.20 0.18 -0.14 -0.01 -0.01 0.01 -0.01 -0.00 0.00 37 6 0.00 -0.00 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 38 1 -0.15 0.12 0.08 -0.00 0.00 0.00 0.02 -0.02 -0.01 39 1 0.10 -0.11 0.15 0.00 -0.00 0.00 -0.01 0.01 -0.02 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 -0.01 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 43 6 -0.00 0.05 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 44 1 -0.32 -0.27 0.23 0.02 0.01 -0.01 0.01 0.00 -0.00 45 1 0.37 -0.29 -0.21 -0.02 0.01 0.01 -0.01 0.01 0.00 46 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 47 1 0.07 0.10 0.10 -0.01 -0.01 -0.01 0.00 0.01 0.01 48 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 49 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.06 -0.12 -0.15 50 1 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.06 0.06 0.02 51 6 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.01 -0.01 0.00 52 1 0.00 -0.00 0.00 0.09 -0.06 0.03 -0.14 0.09 -0.05 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 -0.01 0.02 0.02 56 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 57 6 0.00 -0.00 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 58 1 0.01 0.01 -0.02 0.09 0.19 -0.30 0.07 0.15 -0.24 59 1 -0.01 0.02 0.02 -0.11 0.22 0.27 -0.09 0.18 0.22 60 6 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.02 0.02 0.01 61 1 -0.00 -0.00 -0.00 0.07 0.05 0.02 -0.24 -0.20 -0.07 62 6 0.00 0.00 -0.00 0.05 0.00 -0.02 -0.03 0.00 0.01 63 1 -0.02 0.01 -0.01 -0.41 0.27 -0.16 0.26 -0.17 0.10 64 1 -0.01 -0.01 0.02 -0.12 -0.28 0.41 0.08 0.17 -0.26 65 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.02 -0.00 -0.04 66 1 0.01 0.01 0.00 0.12 0.10 0.03 0.33 0.29 0.10 67 1 -0.00 -0.01 0.01 -0.04 -0.09 0.13 -0.12 -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 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.01 -0.01 -0.00 70 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 71 6 -0.00 0.00 0.00 -0.01 0.02 0.02 -0.00 0.00 0.00 72 1 0.01 -0.01 -0.01 0.10 -0.21 -0.26 0.02 -0.04 -0.05 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 0.00 241 242 243 A A A Frequencies -- 3010.4929 3010.7400 3015.0504 Red. masses -- 1.0627 1.0703 1.0714 Frc consts -- 5.6749 5.7163 5.7384 IR Inten -- 37.3376 69.1328 114.6244 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 0.02 -0.01 -0.02 0.01 10 1 0.00 0.01 -0.00 0.22 0.88 -0.08 0.08 0.31 -0.03 11 1 0.00 -0.00 -0.00 0.05 -0.12 -0.16 0.01 -0.03 -0.05 12 6 -0.00 0.00 0.00 -0.01 0.02 0.00 0.01 -0.07 -0.01 13 1 -0.00 -0.00 -0.00 -0.00 -0.32 -0.02 0.01 0.91 0.08 14 1 0.00 0.00 -0.00 0.07 0.04 -0.02 -0.16 -0.09 0.05 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 -0.00 0.00 -0.00 17 1 0.00 0.00 -0.00 0.02 0.00 -0.02 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 0.00 0.00 -0.00 0.00 0.00 -0.00 20 1 -0.00 -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 -0.00 -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 -0.01 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 39 1 0.00 -0.00 0.00 0.00 -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 0.01 -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 -0.01 -0.01 -0.01 48 6 0.04 -0.02 -0.04 -0.00 0.00 0.00 -0.00 -0.00 -0.00 49 1 -0.24 0.48 0.58 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 50 1 -0.28 -0.25 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 51 6 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 52 1 0.15 -0.09 0.05 -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 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 55 1 0.04 -0.08 -0.09 -0.00 0.00 0.00 -0.00 0.00 0.00 56 1 -0.04 0.02 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 57 6 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 58 1 -0.02 -0.03 0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 59 1 0.03 -0.06 -0.07 -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 0.00 0.00 0.00 0.00 0.00 0.00 62 6 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 63 1 0.06 -0.04 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 64 1 0.02 0.04 -0.07 -0.00 -0.00 0.00 0.00 0.00 -0.00 65 6 -0.01 -0.00 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 66 1 0.19 0.16 0.06 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 67 1 -0.06 -0.14 0.20 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 0.00 0.00 0.00 0.00 0.00 0.00 70 1 -0.02 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 71 6 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 72 1 0.03 -0.06 -0.07 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 0.01 0.00 0.00 0.00 0.00 76 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 77 1 -0.00 -0.00 -0.00 -0.05 -0.03 -0.01 -0.03 -0.02 -0.01 78 1 0.00 -0.00 -0.00 0.01 -0.05 -0.01 0.00 -0.00 -0.00 79 1 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.02 -0.05 -0.06 80 1 0.00 0.00 -0.00 0.01 0.02 -0.01 -0.01 -0.02 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 0.01 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 -0.00 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 -- 3019.3853 3022.1940 3024.0203 Red. masses -- 1.0690 1.0723 1.0799 Frc consts -- 5.7421 5.7704 5.8185 IR Inten -- 38.7953 37.0621 163.4864 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 0.01 0.00 0.00 0.00 0.00 0.00 0.02 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 0.01 0.05 -0.00 0.00 0.00 -0.00 -0.00 -0.00 24 1 -0.24 -0.38 -0.38 -0.00 -0.00 -0.00 0.02 0.04 0.04 25 1 0.26 0.23 -0.18 0.00 0.00 -0.00 -0.02 -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 -0.02 0.02 -0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 28 1 0.26 -0.29 0.42 0.00 -0.00 0.00 0.02 -0.03 0.03 29 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.00 -0.00 30 1 0.06 0.10 0.10 0.01 0.01 0.01 0.07 0.11 0.11 31 1 0.09 -0.07 -0.05 0.01 -0.01 -0.01 0.12 -0.09 -0.06 32 6 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 33 1 -0.02 0.02 -0.03 0.02 -0.02 0.03 0.05 -0.05 0.08 34 1 0.03 0.05 0.06 -0.01 -0.02 -0.02 -0.07 -0.10 -0.11 35 6 0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.03 -0.03 0.02 36 1 -0.11 -0.10 0.08 0.04 0.04 -0.03 0.38 0.34 -0.28 37 6 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 38 1 -0.07 0.05 0.04 -0.00 0.00 0.00 -0.03 0.02 0.01 39 1 0.05 -0.05 0.07 -0.00 0.00 -0.00 0.02 -0.02 0.03 40 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 41 1 -0.03 -0.03 0.02 -0.01 -0.01 0.01 -0.07 -0.06 0.05 42 1 -0.02 0.02 -0.03 -0.01 0.01 -0.02 -0.06 0.06 -0.09 43 6 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.02 0.00 44 1 -0.09 -0.08 0.07 0.01 0.01 -0.01 0.12 0.10 -0.09 45 1 0.10 -0.08 -0.06 -0.01 0.01 0.01 -0.13 0.10 0.07 46 6 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.02 -0.04 -0.04 47 1 0.07 0.12 0.12 0.02 0.04 0.04 0.27 0.43 0.44 48 6 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 49 1 0.00 -0.00 -0.00 -0.03 0.06 0.07 0.00 -0.01 -0.01 50 1 0.00 0.00 0.00 -0.05 -0.04 -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 -0.00 0.00 -0.00 0.01 -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 -0.02 -0.04 -0.00 0.00 0.00 55 1 0.00 -0.00 -0.00 -0.20 0.39 0.46 0.02 -0.04 -0.05 56 1 -0.00 0.00 -0.00 0.22 -0.14 0.08 -0.01 0.01 -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 0.00 -0.00 -0.03 -0.06 0.09 0.00 0.01 -0.01 59 1 -0.00 0.00 0.00 0.05 -0.11 -0.13 -0.01 0.01 0.01 60 6 -0.00 -0.00 -0.00 0.04 0.03 0.01 -0.00 -0.00 -0.00 61 1 0.00 0.00 0.00 -0.43 -0.36 -0.14 0.05 0.04 0.02 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 0.00 -0.07 0.05 -0.03 0.01 -0.01 0.00 64 1 0.00 0.00 -0.00 -0.02 -0.04 0.07 0.00 0.01 -0.01 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 -0.05 -0.04 -0.02 0.01 0.01 0.00 67 1 0.00 0.00 -0.00 0.02 0.04 -0.05 -0.00 -0.00 0.01 68 6 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 69 1 0.00 0.00 0.00 0.06 0.05 0.02 -0.01 -0.00 -0.00 70 1 -0.01 0.01 -0.00 -0.06 0.04 -0.02 0.00 -0.00 0.00 71 6 -0.00 0.00 0.00 -0.01 0.01 0.02 0.00 -0.00 -0.00 72 1 0.00 -0.01 -0.01 0.08 -0.17 -0.20 -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 -0.00 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 0.02 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 0.01 0.00 -0.00 -0.00 -0.00 90 1 -0.00 -0.00 0.00 0.00 0.00 -0.01 -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 0.02 0.00 -0.00 -0.00 -0.00 0.00 93 1 -0.00 -0.00 0.00 -0.01 -0.00 0.02 0.00 0.00 -0.00 94 1 -0.00 -0.00 -0.00 -0.00 -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 0.00 0.01 0.00 -0.00 -0.00 -0.00 97 1 0.00 -0.00 0.00 0.00 -0.01 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 -0.00 247 248 249 A A A Frequencies -- 3025.4836 3027.6144 3028.5984 Red. masses -- 1.0791 1.0742 1.0760 Frc consts -- 5.8196 5.8014 5.8151 IR Inten -- 189.9219 193.6129 249.5797 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 0.00 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 -0.01 -0.00 0.01 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 -0.00 -0.05 20 1 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.17 -0.02 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 0.01 0.04 0.00 -0.00 -0.01 24 1 -0.01 -0.02 -0.02 -0.18 -0.29 -0.30 0.04 0.06 0.06 25 1 0.02 0.01 -0.01 0.19 0.16 -0.13 -0.04 -0.03 0.03 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 -0.00 0.00 -0.01 28 1 -0.00 0.00 -0.00 -0.13 0.15 -0.21 0.04 -0.05 0.07 29 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 30 1 0.01 0.01 0.01 0.03 0.05 0.05 -0.00 -0.00 -0.00 31 1 0.01 -0.01 -0.00 0.02 -0.02 -0.01 0.00 -0.00 -0.00 32 6 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 -0.00 33 1 0.01 -0.01 0.02 0.04 -0.05 0.08 0.01 -0.01 0.01 34 1 -0.01 -0.02 -0.02 -0.06 -0.09 -0.09 -0.00 -0.00 -0.00 35 6 -0.00 -0.00 0.00 -0.03 -0.03 0.02 0.01 0.00 -0.00 36 1 0.03 0.03 -0.02 0.34 0.30 -0.24 -0.06 -0.06 0.05 37 6 -0.00 -0.00 0.00 -0.00 -0.00 0.02 0.00 0.00 -0.00 38 1 0.01 -0.01 -0.01 0.17 -0.13 -0.09 -0.03 0.02 0.01 39 1 -0.01 0.01 -0.02 -0.12 0.13 -0.19 0.02 -0.02 0.03 40 6 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 41 1 0.01 0.01 -0.01 0.03 0.03 -0.03 0.00 -0.00 -0.00 42 1 0.01 -0.01 0.02 0.03 -0.03 0.05 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 -0.01 -0.01 0.00 -0.03 -0.03 0.02 -0.00 -0.00 0.00 45 1 0.01 -0.01 -0.00 0.02 -0.02 -0.01 0.01 -0.01 -0.00 46 6 0.00 0.00 0.00 0.01 0.02 0.02 -0.00 -0.00 -0.00 47 1 -0.01 -0.02 -0.02 -0.16 -0.25 -0.25 0.02 0.03 0.03 48 6 0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.01 0.01 0.01 49 1 -0.07 0.15 0.18 0.02 -0.03 -0.04 0.05 -0.09 -0.11 50 1 -0.06 -0.05 -0.02 0.01 0.01 0.00 0.03 0.03 0.01 51 6 0.03 -0.02 0.01 -0.01 0.01 -0.00 -0.04 0.02 -0.01 52 1 -0.39 0.25 -0.14 0.12 -0.08 0.04 0.42 -0.27 0.15 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 -0.01 -0.00 -0.00 -0.00 0.00 -0.02 -0.03 55 1 -0.05 0.10 0.11 -0.02 0.03 0.04 -0.15 0.29 0.34 56 1 0.05 -0.03 0.02 0.02 -0.01 0.01 0.13 -0.08 0.05 57 6 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 58 1 0.03 0.06 -0.09 -0.01 -0.01 0.02 -0.01 -0.02 0.03 59 1 -0.03 0.06 0.07 0.01 -0.01 -0.02 0.02 -0.05 -0.06 60 6 0.01 0.01 0.00 -0.01 -0.00 -0.00 -0.02 -0.02 -0.01 61 1 -0.09 -0.08 -0.03 0.06 0.05 0.02 0.26 0.22 0.08 62 6 0.02 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 63 1 -0.18 0.12 -0.07 0.01 -0.01 0.01 -0.01 0.00 -0.00 64 1 -0.05 -0.11 0.16 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 -0.01 -0.00 -0.02 66 1 0.04 0.03 0.01 0.03 0.03 0.01 0.18 0.15 0.06 67 1 -0.01 -0.03 0.03 -0.01 -0.02 0.04 -0.06 -0.12 0.19 68 6 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 69 1 -0.12 -0.10 -0.04 -0.01 -0.01 -0.00 -0.09 -0.07 -0.03 70 1 0.11 -0.07 0.04 0.02 -0.01 0.01 0.08 -0.05 0.03 71 6 0.02 -0.04 -0.04 0.00 -0.00 -0.00 0.01 -0.02 -0.02 72 1 -0.20 0.43 0.50 -0.00 0.00 0.00 -0.10 0.20 0.23 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 0.02 -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 -0.00 0.00 0.01 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 0.01 -0.01 0.01 89 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 90 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 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 0.01 0.00 -0.00 0.04 0.01 -0.00 93 1 -0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.01 -0.00 0.04 94 1 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 -0.01 -0.04 -0.02 95 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 96 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.02 0.01 97 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.02 0.01 98 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.00 0.00 250 251 252 A A A Frequencies -- 3028.8768 3030.2941 3031.2872 Red. masses -- 1.0692 1.0337 1.0343 Frc consts -- 5.7794 5.5925 5.5996 IR Inten -- 142.7124 35.3386 20.0240 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 0.04 0.00 -0.04 0.00 0.00 -0.00 0.00 0.00 -0.00 18 6 -0.07 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 19 1 -0.04 0.01 0.25 0.00 -0.00 -0.00 -0.00 0.00 0.00 20 1 0.89 0.09 -0.25 -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 0.01 0.02 0.02 -0.00 -0.00 -0.00 0.01 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 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 28 1 0.01 -0.02 0.02 -0.00 0.00 -0.00 0.01 -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 0.01 0.01 31 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -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 0.01 -0.01 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 -0.00 -0.00 0.00 36 1 -0.01 -0.01 0.01 -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 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 39 1 0.00 -0.01 0.01 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 -0.01 -0.01 0.00 45 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -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 0.01 0.01 0.01 0.00 0.00 0.00 -0.00 -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 0.01 -0.02 -0.02 -0.00 0.00 0.00 0.00 -0.01 -0.01 50 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 51 6 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 52 1 0.08 -0.05 0.03 -0.01 0.01 -0.01 0.04 -0.03 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 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 55 1 -0.03 0.06 0.07 0.01 -0.01 -0.02 -0.01 0.03 0.03 56 1 0.03 -0.02 0.01 -0.01 0.01 -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 -0.01 0.01 59 1 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.01 -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 0.05 0.04 0.02 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 -0.01 0.01 65 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 66 1 0.03 0.03 0.01 -0.01 -0.01 -0.00 0.02 0.01 0.01 67 1 -0.01 -0.02 0.03 0.00 0.00 -0.01 -0.01 -0.01 0.02 68 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 69 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 -0.02 -0.01 -0.00 70 1 0.02 -0.01 0.01 -0.00 0.00 -0.00 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 -0.02 0.04 0.04 0.00 -0.01 -0.01 -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 0.01 -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 0.01 -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 0.08 0.07 0.00 -0.00 -0.00 -0.00 0.00 0.00 84 1 0.01 0.01 -0.01 -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 -0.04 -0.01 -0.00 0.01 0.00 0.00 88 1 0.00 -0.01 0.00 0.22 -0.37 0.19 -0.03 0.05 -0.02 89 1 0.00 0.01 0.01 0.13 0.47 0.28 -0.02 -0.06 -0.04 90 1 0.00 0.00 -0.01 0.12 0.04 -0.45 -0.02 -0.01 0.06 91 6 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.03 0.01 92 1 0.01 0.00 -0.00 0.13 0.02 -0.01 -0.38 -0.06 0.02 93 1 -0.00 -0.00 0.01 -0.04 -0.01 0.13 0.10 0.03 -0.36 94 1 -0.00 -0.01 -0.01 -0.04 -0.14 -0.09 0.12 0.40 0.25 95 6 0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.00 0.00 0.03 96 1 0.00 0.01 0.00 -0.07 -0.24 -0.14 -0.11 -0.37 -0.22 97 1 0.00 -0.01 0.00 -0.11 0.18 -0.09 -0.18 0.29 -0.14 98 1 -0.01 -0.00 0.00 0.21 0.03 -0.01 0.34 0.05 -0.02 253 254 255 A A A Frequencies -- 3033.7774 3036.3862 3037.3751 Red. masses -- 1.0720 1.0707 1.0370 Frc consts -- 5.8129 5.8163 5.6369 IR Inten -- 228.5255 83.7952 79.8903 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 -0.01 -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 -0.00 -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 -0.01 -0.03 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 24 1 0.14 0.23 0.23 0.03 0.04 0.04 0.01 0.01 0.01 25 1 -0.13 -0.11 0.09 -0.02 -0.02 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 -0.02 0.02 -0.03 -0.00 0.00 -0.01 -0.00 0.00 -0.00 28 1 0.24 -0.27 0.39 0.04 -0.05 0.07 0.02 -0.02 0.03 29 6 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 30 1 0.09 0.13 0.13 0.02 0.03 0.03 0.01 0.01 0.01 31 1 0.14 -0.11 -0.08 0.02 -0.02 -0.01 0.01 -0.01 -0.01 32 6 0.00 0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 33 1 0.09 -0.10 0.14 0.02 -0.02 0.03 0.01 -0.01 0.01 34 1 -0.14 -0.22 -0.22 -0.04 -0.06 -0.06 -0.01 -0.02 -0.02 35 6 -0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 36 1 0.11 0.10 -0.08 0.02 0.02 -0.02 0.01 0.01 -0.01 37 6 -0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 38 1 0.07 -0.05 -0.04 0.01 -0.00 -0.00 0.00 -0.00 -0.00 39 1 -0.07 0.08 -0.11 -0.02 0.02 -0.03 -0.01 0.01 -0.02 40 6 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 41 1 0.08 0.07 -0.06 0.00 -0.00 0.00 0.00 0.00 -0.00 42 1 0.07 -0.08 0.11 -0.02 0.02 -0.02 -0.00 0.00 -0.00 43 6 -0.00 0.02 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 44 1 -0.14 -0.12 0.10 -0.03 -0.03 0.02 -0.01 -0.01 0.01 45 1 0.16 -0.13 -0.09 0.04 -0.03 -0.02 0.01 -0.01 -0.01 46 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 47 1 -0.10 -0.16 -0.16 -0.03 -0.05 -0.05 -0.01 -0.02 -0.02 48 6 -0.00 0.00 0.00 0.01 -0.00 -0.01 0.00 -0.00 -0.00 49 1 0.01 -0.01 -0.01 -0.04 0.09 0.11 -0.01 0.02 0.02 50 1 0.01 0.01 0.00 -0.04 -0.03 -0.01 -0.01 -0.01 -0.00 51 6 -0.00 0.00 -0.00 0.02 -0.01 0.01 0.00 -0.00 0.00 52 1 0.03 -0.02 0.01 -0.26 0.16 -0.09 -0.06 0.04 -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 0.01 0.01 0.00 -0.01 -0.03 0.00 -0.00 -0.01 55 1 0.04 -0.08 -0.10 -0.11 0.23 0.27 -0.03 0.06 0.07 56 1 -0.02 0.01 -0.01 0.09 -0.06 0.03 0.03 -0.02 0.01 57 6 0.00 0.00 -0.00 0.00 -0.02 0.00 0.00 -0.00 0.00 58 1 -0.01 -0.03 0.04 0.06 0.13 -0.19 0.01 0.03 -0.04 59 1 0.01 -0.02 -0.02 -0.06 0.12 0.14 -0.01 0.03 0.03 60 6 0.01 0.01 0.00 -0.03 -0.03 -0.01 -0.01 -0.01 -0.00 61 1 -0.09 -0.07 -0.03 0.37 0.31 0.11 0.08 0.07 0.03 62 6 0.00 -0.00 -0.00 -0.02 0.00 0.00 -0.00 0.00 0.00 63 1 -0.02 0.01 -0.01 0.16 -0.10 0.06 0.04 -0.02 0.01 64 1 -0.00 -0.01 0.02 0.03 0.06 -0.10 0.01 0.01 -0.02 65 6 -0.00 -0.00 -0.00 0.01 0.00 0.01 0.00 0.00 0.00 66 1 0.00 0.00 0.00 -0.11 -0.09 -0.03 -0.02 -0.02 -0.01 67 1 -0.00 0.00 0.00 0.03 0.05 -0.08 0.00 0.01 -0.02 68 6 -0.00 0.01 -0.00 -0.00 -0.03 0.00 -0.00 -0.01 0.00 69 1 -0.06 -0.05 -0.02 0.25 0.20 0.07 0.06 0.05 0.02 70 1 0.07 -0.05 0.03 -0.22 0.14 -0.08 -0.05 0.03 -0.02 71 6 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 72 1 0.01 -0.02 -0.03 0.03 -0.07 -0.08 0.01 -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 0.00 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 -0.01 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 0.01 0.00 0.00 -0.02 -0.01 -0.00 88 1 -0.00 0.00 -0.00 -0.03 0.05 -0.03 0.12 -0.20 0.10 89 1 -0.00 -0.00 -0.00 -0.02 -0.07 -0.04 0.07 0.25 0.15 90 1 -0.00 -0.00 0.00 -0.02 -0.01 0.07 0.07 0.02 -0.24 91 6 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.03 0.01 92 1 0.03 0.00 -0.00 0.06 0.01 -0.00 -0.32 -0.05 0.02 93 1 -0.01 -0.00 0.02 -0.02 -0.01 0.07 0.08 0.03 -0.31 94 1 -0.01 -0.03 -0.02 -0.02 -0.07 -0.04 0.10 0.34 0.21 95 6 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.03 96 1 0.00 0.01 0.00 -0.03 -0.09 -0.05 0.10 0.32 0.19 97 1 0.00 -0.00 0.00 -0.04 0.07 -0.04 0.15 -0.25 0.13 98 1 -0.01 -0.00 0.00 0.08 0.01 -0.01 -0.29 -0.05 0.02 256 257 258 A A A Frequencies -- 3043.6028 3045.0069 3045.3497 Red. masses -- 1.0719 1.1028 1.1042 Frc consts -- 5.8501 6.0246 6.0338 IR Inten -- 64.8809 51.4206 32.1157 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 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 24 1 0.04 0.06 0.06 0.02 0.03 0.03 0.01 0.01 0.01 25 1 -0.04 -0.04 0.03 -0.01 -0.01 0.01 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 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 28 1 0.05 -0.06 0.08 0.01 -0.02 0.03 0.00 -0.00 0.01 29 6 -0.02 0.02 0.02 0.00 -0.01 -0.01 -0.00 0.00 0.00 30 1 -0.06 -0.09 -0.09 0.07 0.11 0.11 -0.01 -0.02 -0.02 31 1 0.25 -0.19 -0.13 -0.08 0.06 0.04 0.04 -0.03 -0.02 32 6 -0.01 -0.05 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 33 1 -0.16 0.17 -0.25 -0.04 0.05 -0.07 -0.01 0.01 -0.01 34 1 0.26 0.42 0.42 0.05 0.08 0.08 0.01 0.01 0.01 35 6 -0.02 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 36 1 0.19 0.17 -0.14 0.05 0.04 -0.04 0.01 0.01 -0.01 37 6 0.01 -0.01 0.01 -0.06 0.05 -0.01 -0.01 0.01 -0.00 38 1 -0.05 0.04 0.03 0.42 -0.33 -0.25 0.11 -0.09 -0.07 39 1 -0.10 0.10 -0.16 0.24 -0.27 0.40 0.07 -0.07 0.11 40 6 -0.02 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 41 1 0.14 0.13 -0.11 0.04 0.04 -0.03 0.01 0.01 -0.01 42 1 0.14 -0.15 0.21 0.02 -0.02 0.03 -0.00 -0.00 -0.00 43 6 0.01 0.00 -0.01 0.03 0.00 -0.02 0.02 0.00 -0.01 44 1 -0.07 -0.07 0.05 -0.21 -0.19 0.15 -0.12 -0.11 0.08 45 1 -0.03 0.03 0.01 -0.19 0.16 0.10 -0.11 0.09 0.06 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 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 48 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 49 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 50 1 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.04 -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 -0.00 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 -0.01 0.03 0.03 -0.00 0.00 0.00 -0.01 0.03 0.03 56 1 -0.02 0.01 -0.01 -0.01 0.01 -0.01 0.03 -0.02 0.01 57 6 -0.00 -0.00 0.00 -0.01 0.00 0.02 0.02 -0.00 -0.07 58 1 0.01 0.02 -0.02 0.04 0.08 -0.12 -0.13 -0.30 0.43 59 1 0.01 -0.01 -0.02 0.04 -0.09 -0.10 -0.16 0.35 0.39 60 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 61 1 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.02 0.01 62 6 -0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 -0.03 0.03 63 1 0.00 -0.00 0.00 0.12 -0.07 0.04 -0.27 0.17 -0.09 64 1 0.00 0.00 -0.00 -0.04 -0.08 0.12 0.09 0.18 -0.28 65 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.02 0.01 66 1 -0.01 -0.01 -0.00 -0.02 -0.01 -0.01 0.12 0.10 0.04 67 1 -0.00 -0.01 0.02 -0.00 -0.01 0.02 0.04 0.09 -0.14 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 0.02 0.02 0.01 70 1 -0.02 0.01 -0.01 -0.00 -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 -0.01 -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 -0.00 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 0.00 259 260 261 A A A Frequencies -- 3045.5382 3045.5987 3046.3721 Red. masses -- 1.1015 1.1011 1.0686 Frc consts -- 6.0194 6.0176 5.8431 IR Inten -- 19.1096 98.1958 18.0409 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 0.02 0.02 -0.01 -0.01 -0.01 0.02 0.03 0.03 25 1 -0.04 -0.03 0.03 0.04 0.04 -0.03 -0.01 -0.01 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 0.02 -0.02 0.02 -0.01 0.01 -0.02 0.02 -0.02 0.03 29 6 0.01 -0.03 -0.03 -0.01 0.03 0.03 -0.00 0.01 0.00 30 1 0.16 0.23 0.24 -0.16 -0.23 -0.24 -0.01 -0.02 -0.02 31 1 -0.23 0.17 0.12 0.23 -0.17 -0.12 0.06 -0.04 -0.03 32 6 -0.00 -0.01 -0.00 0.00 0.02 0.00 0.00 -0.00 0.00 33 1 -0.05 0.06 -0.08 0.05 -0.06 0.09 -0.02 0.02 -0.03 34 1 0.07 0.11 0.11 -0.08 -0.13 -0.13 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 0.05 0.04 -0.03 -0.05 -0.05 0.04 0.03 0.02 -0.02 37 6 -0.01 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 38 1 0.07 -0.06 -0.04 -0.03 0.03 0.02 0.03 -0.02 -0.02 39 1 0.03 -0.03 0.04 -0.00 0.00 -0.01 -0.01 0.01 -0.02 40 6 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.02 -0.00 0.01 41 1 0.03 0.02 -0.02 -0.03 -0.03 0.03 -0.08 -0.07 0.06 42 1 0.03 -0.03 0.04 -0.04 0.04 -0.06 -0.10 0.11 -0.16 43 6 -0.03 0.00 0.02 0.04 0.00 -0.02 -0.00 0.00 0.00 44 1 0.17 0.16 -0.12 -0.22 -0.20 0.16 -0.00 -0.00 0.00 45 1 0.19 -0.16 -0.10 -0.23 0.19 0.13 0.04 -0.03 -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 -0.01 -0.01 -0.00 0.00 0.00 -0.03 -0.05 -0.06 48 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 49 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.04 -0.08 -0.10 50 1 0.02 0.01 0.01 0.03 0.02 0.01 -0.03 -0.02 -0.01 51 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 52 1 0.02 -0.01 0.01 0.01 -0.01 0.00 0.11 -0.07 0.04 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 0.01 0.01 55 1 0.00 -0.01 -0.01 0.01 -0.03 -0.03 0.05 -0.10 -0.12 56 1 0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.02 0.01 -0.00 57 6 -0.00 0.00 0.00 -0.01 0.00 0.02 0.00 0.01 -0.01 58 1 0.00 0.02 -0.02 0.03 0.08 -0.12 -0.04 -0.09 0.13 59 1 0.01 -0.03 -0.03 0.05 -0.10 -0.12 0.00 -0.00 -0.01 60 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 61 1 -0.01 -0.00 -0.00 -0.01 -0.01 -0.00 -0.12 -0.11 -0.04 62 6 0.02 -0.03 0.03 0.01 -0.02 0.02 0.01 0.01 -0.02 63 1 -0.30 0.19 -0.11 -0.21 0.13 -0.07 0.00 -0.00 -0.00 64 1 0.09 0.18 -0.28 0.07 0.13 -0.20 -0.07 -0.14 0.21 65 6 0.03 0.04 -0.02 0.03 0.04 -0.02 -0.00 0.00 -0.01 66 1 -0.26 -0.22 -0.09 -0.27 -0.23 -0.09 0.08 0.07 0.03 67 1 -0.08 -0.20 0.31 -0.08 -0.20 0.31 -0.03 -0.07 0.11 68 6 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.05 0.00 69 1 0.08 0.07 0.02 0.04 0.03 0.01 0.44 0.37 0.13 70 1 -0.04 0.03 -0.02 -0.01 0.00 -0.00 -0.39 0.25 -0.14 71 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.02 -0.02 72 1 -0.01 0.02 0.03 -0.01 0.01 0.02 -0.10 0.20 0.24 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 -0.01 -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 -0.00 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 0.01 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 -0.00 -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 -0.00 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 -- 3048.0672 3048.5907 3052.8843 Red. masses -- 1.1024 1.1023 1.0651 Frc consts -- 6.0344 6.0359 5.8487 IR Inten -- 183.8856 177.7091 31.2711 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 0.01 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 -0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.05 -0.08 -0.09 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 0.00 -0.00 0.01 28 1 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.04 0.05 -0.07 29 6 -0.01 0.04 0.04 0.00 -0.00 -0.00 0.00 0.01 0.01 30 1 -0.17 -0.25 -0.26 0.00 0.00 0.00 -0.05 -0.07 -0.07 31 1 0.33 -0.25 -0.17 -0.02 0.02 0.01 0.00 -0.00 -0.00 32 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.02 0.01 33 1 0.01 -0.01 0.01 0.01 -0.01 0.01 0.04 -0.05 0.07 34 1 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.11 -0.18 -0.18 35 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 0.01 -0.00 36 1 0.01 0.01 -0.01 -0.01 -0.01 0.01 -0.08 -0.07 0.06 37 6 -0.03 0.03 -0.01 0.00 -0.00 -0.00 -0.00 0.01 -0.01 38 1 0.26 -0.20 -0.16 -0.03 0.02 0.02 -0.01 0.01 0.00 39 1 0.14 -0.15 0.23 -0.00 0.01 -0.01 0.07 -0.08 0.12 40 6 0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.05 0.00 -0.02 41 1 -0.05 -0.05 0.04 0.03 0.03 -0.02 0.32 0.29 -0.24 42 1 -0.05 0.05 -0.07 0.03 -0.04 0.05 0.31 -0.33 0.47 43 6 -0.05 0.00 0.03 0.00 -0.00 -0.00 -0.01 -0.01 0.01 44 1 0.27 0.25 -0.19 0.00 0.00 -0.00 0.09 0.09 -0.07 45 1 0.32 -0.26 -0.17 -0.02 0.01 0.01 -0.01 0.00 0.00 46 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 47 1 -0.01 -0.03 -0.03 0.01 0.02 0.02 0.09 0.14 0.14 48 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 49 1 -0.01 0.01 0.02 -0.01 0.03 0.03 0.01 -0.03 -0.03 50 1 0.01 0.00 0.00 0.02 0.01 0.01 -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 -0.01 0.01 -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 -0.01 0.01 0.02 -0.01 0.03 0.03 0.01 -0.02 -0.03 56 1 0.01 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 57 6 0.00 -0.00 -0.00 0.02 -0.00 -0.05 -0.00 0.00 0.00 58 1 -0.00 -0.00 0.00 -0.09 -0.22 0.31 0.00 0.00 -0.00 59 1 -0.01 0.02 0.02 -0.11 0.23 0.26 0.01 -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 0.02 0.02 0.01 0.01 0.01 0.01 -0.02 -0.01 -0.01 62 6 -0.00 -0.00 0.00 -0.02 0.03 -0.03 0.00 -0.00 -0.00 63 1 0.01 -0.01 0.00 0.30 -0.19 0.11 -0.02 0.01 -0.01 64 1 0.00 0.01 -0.02 -0.10 -0.20 0.31 -0.00 -0.01 0.01 65 6 0.00 0.00 0.00 0.04 0.04 -0.02 -0.00 -0.00 -0.00 66 1 -0.03 -0.03 -0.01 -0.33 -0.27 -0.11 0.04 0.03 0.01 67 1 -0.00 -0.00 0.01 -0.10 -0.23 0.36 0.00 0.00 -0.01 68 6 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 -0.02 -0.00 69 1 -0.06 -0.05 -0.02 -0.09 -0.07 -0.02 0.19 0.17 0.06 70 1 0.05 -0.03 0.02 0.08 -0.05 0.03 -0.07 0.04 -0.03 71 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 72 1 0.01 -0.03 -0.03 0.01 -0.03 -0.03 -0.02 0.04 0.05 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 -0.00 265 266 267 A A A Frequencies -- 3064.0922 3065.9055 3066.4077 Red. masses -- 1.0978 1.0600 1.0592 Frc consts -- 6.0727 5.8705 5.8681 IR Inten -- 64.8811 42.4661 40.6783 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 0.01 -0.02 -0.04 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 0.01 0.00 -0.01 -0.00 -0.00 0.00 18 6 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 19 1 0.00 -0.00 -0.00 -0.01 0.00 0.03 -0.00 0.00 0.00 20 1 0.00 0.00 -0.00 0.10 0.01 -0.03 -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 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 25 1 -0.01 -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 -0.01 -0.01 -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 0.02 0.02 -0.02 -0.00 -0.00 0.00 0.00 0.00 -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 -0.00 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 -0.05 -0.07 -0.04 -0.00 0.00 0.00 -0.00 -0.00 -0.00 49 1 -0.13 0.23 0.29 0.00 -0.00 -0.00 -0.00 0.00 0.00 50 1 0.67 0.57 0.19 0.00 0.00 0.00 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 0.05 -0.03 0.02 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 0.02 -0.02 0.01 -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 -0.01 -0.02 0.03 -0.00 -0.00 0.00 -0.00 -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 -0.01 -0.01 -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 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 64 1 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 65 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 66 1 0.05 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 67 1 0.00 0.01 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 68 6 0.01 -0.01 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 -0.09 0.06 -0.03 -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 -0.01 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 73 6 -0.00 -0.00 -0.00 -0.02 -0.02 -0.02 0.00 0.00 0.00 74 6 0.00 -0.00 -0.00 -0.02 0.06 -0.01 0.00 -0.00 0.00 75 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.05 -0.03 0.01 76 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.03 77 1 0.01 0.00 0.00 -0.02 -0.01 -0.01 -0.49 -0.27 -0.15 78 1 0.00 -0.01 -0.00 -0.00 0.02 0.00 -0.10 0.64 0.09 79 1 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.11 0.23 0.27 80 1 0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.09 -0.26 0.10 81 1 0.00 0.00 0.00 0.01 0.21 0.31 -0.00 -0.01 -0.01 82 1 0.00 -0.00 -0.00 0.20 -0.00 -0.10 -0.01 0.00 0.00 83 1 -0.00 0.00 0.00 0.49 -0.36 -0.34 -0.01 0.01 0.01 84 1 -0.00 -0.00 0.00 -0.23 -0.30 0.41 0.01 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 0.00 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 0.01 0.00 -0.00 -0.00 -0.00 0.00 268 269 270 A A A Frequencies -- 3069.9446 3073.7590 3076.7203 Red. masses -- 1.1017 1.0604 1.0623 Frc consts -- 6.1176 5.9028 5.9249 IR Inten -- 56.5798 36.6951 42.9095 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 0.01 0.02 -0.00 11 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 0.03 0.05 12 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 13 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.06 0.01 14 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 15 6 0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 16 1 -0.00 0.00 -0.00 -0.06 0.04 -0.02 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 0.01 0.00 -0.00 -0.00 0.00 0.00 19 1 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 20 1 -0.00 -0.00 0.00 -0.07 -0.01 0.02 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 -0.06 -0.07 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 24 1 0.19 0.32 0.34 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 25 1 0.56 0.48 -0.41 -0.00 -0.00 0.00 -0.00 -0.00 0.00 26 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 28 1 -0.01 0.02 -0.02 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 0.01 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 31 1 -0.02 0.01 0.01 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 -0.02 0.02 -0.03 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 -0.01 -0.01 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 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 41 1 -0.02 -0.02 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 42 1 0.05 -0.04 0.06 -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 0.03 0.03 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 45 1 0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 46 6 -0.00 -0.00 -0.00 0.00 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 0.01 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 0.01 0.01 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 0.00 -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 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 70 1 0.00 -0.00 0.00 -0.00 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 -0.05 -0.03 -0.02 0.00 0.00 0.00 74 6 0.00 -0.00 -0.00 0.01 -0.03 -0.00 -0.00 0.00 -0.00 75 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.02 -0.00 76 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.06 77 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.20 0.11 0.06 78 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.06 -0.40 -0.05 79 1 0.00 0.00 0.00 0.00 0.01 0.01 0.23 0.45 0.54 80 1 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.14 -0.42 0.17 81 1 0.00 0.00 0.00 0.01 0.35 0.53 -0.00 -0.01 -0.01 82 1 0.00 0.00 -0.00 0.57 0.00 -0.29 -0.01 -0.00 0.00 83 1 -0.00 0.00 0.00 -0.25 0.19 0.18 0.01 -0.00 -0.00 84 1 0.00 0.00 -0.00 0.09 0.11 -0.16 -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 0.01 0.00 -0.00 -0.00 -0.00 97 1 -0.00 0.00 -0.00 0.00 -0.01 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 -0.00 271 272 273 A A A Frequencies -- 3080.1858 3081.3519 3089.6089 Red. masses -- 1.0983 1.1010 1.1013 Frc consts -- 6.1395 6.1594 6.1941 IR Inten -- 109.5876 21.4673 30.0736 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 -0.01 -0.00 0.00 0.02 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 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.02 0.02 25 1 0.01 0.01 -0.01 -0.02 -0.02 0.02 0.04 0.04 -0.03 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 0.01 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 -0.00 0.00 0.00 32 6 -0.03 0.00 -0.04 -0.00 -0.00 -0.00 -0.02 0.01 -0.03 33 1 0.20 -0.23 0.32 0.02 -0.02 0.03 0.14 -0.17 0.23 34 1 0.11 0.20 0.19 0.01 0.02 0.02 0.06 0.11 0.10 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 -0.01 0.01 0.00 39 1 0.01 -0.01 0.01 -0.00 0.00 -0.01 -0.00 0.00 -0.00 40 6 0.00 0.00 -0.00 0.01 0.01 -0.01 -0.02 -0.06 0.06 41 1 -0.03 -0.03 0.02 -0.16 -0.14 0.11 0.48 0.41 -0.34 42 1 0.01 -0.01 0.02 0.04 -0.04 0.06 -0.26 0.26 -0.37 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 0.02 0.02 -0.01 45 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -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 -0.01 0.00 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 -0.01 0.02 0.02 -0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.05 0.04 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 -0.01 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 -0.05 0.04 -0.00 0.03 -0.02 0.00 0.02 -0.01 0.00 55 1 0.07 -0.15 -0.20 -0.04 0.09 0.11 -0.02 0.04 0.05 56 1 0.58 -0.36 0.24 -0.32 0.20 -0.13 -0.18 0.11 -0.08 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 0.01 -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 -0.02 -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 0.03 -0.02 0.01 0.01 -0.00 0.00 -0.01 0.00 -0.00 64 1 -0.00 -0.00 0.00 -0.00 -0.00 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 0.00 0.00 0.00 0.02 0.01 0.01 0.00 0.00 0.00 67 1 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 68 6 -0.03 0.00 -0.01 -0.08 0.00 -0.03 -0.01 0.00 -0.00 69 1 0.15 0.13 0.04 0.40 0.36 0.11 0.04 0.04 0.01 70 1 0.21 -0.14 0.08 0.52 -0.36 0.20 0.07 -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 -0.01 0.00 -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 -0.00 -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 0.01 0.00 79 1 0.00 0.00 0.00 0.01 0.01 0.01 -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 0.00 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 0.01 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 -0.00 274 275 276 A A A Frequencies -- 3094.1906 3097.4334 3098.5015 Red. masses -- 1.0962 1.1024 1.1020 Frc consts -- 6.1834 6.2313 6.2338 IR Inten -- 29.9387 5.5737 11.0047 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 -0.01 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 -0.01 -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 0.00 -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 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 32 6 -0.04 0.01 -0.06 0.00 0.00 0.00 0.00 -0.00 0.00 33 1 0.31 -0.36 0.50 -0.00 0.00 -0.00 -0.00 0.00 -0.00 34 1 0.12 0.21 0.20 -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 -0.01 -0.01 0.01 -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 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 39 1 0.01 -0.02 0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 40 6 0.00 0.02 -0.03 0.00 0.00 -0.00 -0.00 -0.00 0.00 41 1 -0.17 -0.15 0.12 -0.00 -0.00 0.00 0.00 0.00 -0.00 42 1 0.13 -0.13 0.19 -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 -0.01 -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 0.03 -0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 55 1 -0.03 0.07 0.08 -0.00 0.00 0.00 0.00 -0.01 -0.01 56 1 -0.31 0.19 -0.13 -0.00 0.00 -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 -0.00 -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 -0.00 -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 -0.02 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 64 1 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 65 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -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 0.03 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 69 1 -0.11 -0.10 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 70 1 -0.24 0.16 -0.09 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 0.01 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 -0.01 -0.01 82 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 83 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.01 84 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 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 -0.00 -0.00 0.01 -0.06 -0.04 -0.00 0.02 0.03 88 1 -0.00 0.00 -0.00 -0.20 0.30 -0.17 0.05 -0.07 0.04 89 1 0.00 0.00 0.00 0.15 0.49 0.30 -0.07 -0.23 -0.13 90 1 -0.00 -0.00 0.00 -0.09 -0.05 0.31 0.06 0.03 -0.23 91 6 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.03 -0.04 -0.05 92 1 0.00 0.00 -0.00 -0.01 0.00 0.00 0.35 0.04 -0.03 93 1 -0.00 -0.00 0.01 0.02 0.01 -0.07 -0.10 -0.05 0.32 94 1 0.00 0.01 0.00 -0.02 -0.06 -0.03 0.13 0.44 0.26 95 6 -0.00 0.00 0.00 0.01 0.06 0.00 0.01 0.05 0.01 96 1 -0.00 -0.00 -0.00 -0.11 -0.36 -0.22 -0.10 -0.35 -0.22 97 1 0.00 -0.00 0.00 0.19 -0.29 0.16 0.16 -0.24 0.13 98 1 0.00 0.00 0.00 -0.17 -0.01 0.01 -0.23 -0.02 0.02 277 278 279 A A A Frequencies -- 3099.4772 3102.6536 3103.1810 Red. masses -- 1.1032 1.1011 1.1038 Frc consts -- 6.2444 6.2454 6.2627 IR Inten -- 14.9590 106.1423 13.4357 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 0.01 10 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.04 -0.00 11 1 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.05 -0.10 -0.16 12 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 13 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 14 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.08 0.03 -0.02 15 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 1 -0.05 0.04 -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 0.03 0.00 -0.00 -0.00 0.00 0.00 -0.00 19 1 0.04 -0.03 -0.37 -0.00 0.00 0.01 0.00 0.00 -0.00 20 1 0.03 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 -0.01 -0.01 0.01 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 -0.01 -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 0.03 0.00 0.00 0.00 -0.00 0.00 0.00 74 6 0.05 0.01 -0.06 -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 -0.04 -0.07 -0.02 76 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.04 -0.00 77 1 -0.04 -0.02 -0.01 0.01 0.00 0.00 0.59 0.30 0.18 78 1 0.00 -0.03 -0.00 -0.00 0.01 0.00 -0.09 0.50 0.06 79 1 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.05 -0.10 -0.14 80 1 0.01 0.02 -0.01 -0.00 -0.00 0.00 -0.12 -0.37 0.16 81 1 -0.01 -0.16 -0.23 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 82 1 0.21 0.00 -0.10 -0.00 -0.00 0.00 0.01 0.00 -0.01 83 1 -0.32 0.26 0.21 0.00 -0.00 -0.00 -0.02 0.02 0.01 84 1 -0.28 -0.40 0.51 0.00 0.01 -0.01 -0.02 -0.03 0.03 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 0.01 -0.04 -0.03 -0.00 0.00 0.00 88 1 -0.00 0.00 -0.00 -0.11 0.16 -0.09 0.00 -0.00 0.00 89 1 0.00 0.01 0.01 0.10 0.31 0.18 -0.00 -0.00 -0.00 90 1 -0.00 -0.00 0.01 -0.06 -0.03 0.23 0.00 0.00 -0.00 91 6 -0.00 0.00 0.00 -0.03 -0.03 -0.04 0.00 0.00 0.00 92 1 -0.00 0.00 0.00 0.34 0.04 -0.03 -0.00 -0.00 0.00 93 1 0.00 0.00 -0.02 -0.09 -0.04 0.29 0.00 0.00 -0.01 94 1 -0.00 -0.01 -0.01 0.12 0.42 0.24 -0.00 -0.01 -0.00 95 6 -0.00 -0.00 -0.00 -0.00 -0.05 -0.00 -0.00 0.00 0.00 96 1 0.01 0.02 0.01 0.09 0.31 0.20 -0.00 -0.00 -0.00 97 1 -0.01 0.01 -0.01 -0.18 0.28 -0.16 0.00 -0.00 0.00 98 1 0.01 0.00 -0.00 0.10 0.01 -0.01 -0.00 -0.00 0.00 280 281 282 A A A Frequencies -- 3105.2504 3108.8247 3110.5807 Red. masses -- 1.1033 1.1028 1.1025 Frc consts -- 6.2679 6.2796 6.2852 IR Inten -- 25.9520 37.4518 59.6595 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 0.01 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 0.00 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 -0.00 -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 -0.01 -0.01 -0.00 0.01 0.01 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 0.00 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 -0.02 -0.02 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 0.01 -0.01 -0.01 84 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 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 0.05 -0.07 -0.00 0.01 -0.02 0.00 0.00 0.01 88 1 0.33 -0.52 0.26 0.10 -0.15 0.08 -0.01 0.02 -0.01 89 1 -0.01 0.00 -0.02 0.00 0.02 0.00 -0.01 -0.02 -0.01 90 1 -0.18 -0.06 0.63 -0.06 -0.02 0.21 0.02 0.01 -0.06 91 6 -0.02 -0.00 0.01 0.03 0.00 -0.04 -0.06 -0.01 0.05 92 1 0.16 0.02 -0.01 -0.30 -0.05 0.01 0.60 0.08 -0.02 93 1 0.03 0.01 -0.13 -0.10 -0.04 0.40 0.14 0.06 -0.55 94 1 0.00 0.02 0.01 0.03 0.07 0.03 -0.01 0.02 0.02 95 6 0.02 0.00 0.01 -0.07 0.02 -0.02 -0.05 0.01 -0.01 96 1 -0.02 -0.08 -0.05 0.01 0.08 0.04 0.01 0.08 0.05 97 1 -0.03 0.06 -0.03 0.22 -0.37 0.19 0.13 -0.23 0.12 98 1 -0.21 -0.03 0.02 0.62 0.10 -0.05 0.44 0.07 -0.04 283 284 285 A A A Frequencies -- 3118.3017 3123.4792 3123.8673 Red. masses -- 1.1010 1.0984 1.1016 Frc consts -- 6.3076 6.3139 6.3339 IR Inten -- 8.0276 21.6761 29.8161 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 -0.01 0.02 0.03 10 1 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.03 0.01 11 1 -0.00 -0.00 -0.00 0.03 -0.06 -0.10 0.08 -0.18 -0.30 12 6 0.00 0.00 -0.00 0.01 0.00 -0.00 0.02 0.01 -0.01 13 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 14 1 -0.00 -0.00 0.00 -0.10 -0.04 0.03 -0.22 -0.09 0.06 15 6 0.03 -0.02 0.01 -0.04 0.03 -0.00 0.02 -0.01 0.00 16 1 -0.33 0.26 -0.10 0.45 -0.35 0.13 -0.19 0.15 -0.06 17 1 -0.01 -0.00 0.01 0.08 0.01 -0.09 -0.04 -0.01 0.04 18 6 0.01 -0.00 -0.04 0.02 -0.00 -0.05 -0.01 0.00 0.02 19 1 -0.05 0.04 0.45 -0.06 0.05 0.60 0.02 -0.02 -0.25 20 1 -0.08 -0.01 0.02 -0.18 -0.02 0.04 0.07 0.01 -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 0.00 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 0.01 0.01 -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 -0.00 -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 -0.04 0.02 0.06 -0.00 -0.00 0.00 0.00 -0.00 -0.00 74 6 -0.01 0.00 0.01 0.02 0.00 -0.02 -0.01 -0.00 0.01 75 6 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.02 -0.03 -0.01 76 6 -0.00 -0.00 -0.00 -0.01 -0.03 -0.00 -0.03 -0.06 -0.01 77 1 -0.00 -0.00 -0.00 0.09 0.04 0.03 0.22 0.11 0.07 78 1 0.00 -0.01 -0.00 -0.01 0.08 0.01 -0.04 0.21 0.03 79 1 0.00 0.01 0.01 0.06 0.11 0.14 0.13 0.26 0.33 80 1 0.00 0.01 -0.01 0.07 0.23 -0.10 0.17 0.52 -0.23 81 1 -0.02 -0.29 -0.43 0.00 0.00 0.00 0.00 0.01 0.01 82 1 0.48 0.01 -0.23 0.02 0.00 -0.01 -0.02 -0.00 0.01 83 1 0.11 -0.09 -0.07 -0.14 0.11 0.09 0.05 -0.04 -0.03 84 1 0.03 0.04 -0.06 -0.09 -0.13 0.17 0.03 0.05 -0.06 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 -0.02 -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 -0.00 -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 -0.00 286 287 288 A A A Frequencies -- 3128.2775 3130.1923 3142.6686 Red. masses -- 1.1025 1.0975 1.0971 Frc consts -- 6.3568 6.3360 6.3839 IR Inten -- 46.4434 32.5253 24.6543 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 0.01 -0.05 -0.06 0.00 -0.01 -0.01 10 1 -0.00 -0.01 0.00 0.05 0.19 -0.03 0.00 0.01 -0.00 11 1 0.01 -0.02 -0.04 -0.21 0.44 0.73 -0.02 0.05 0.08 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 -0.01 0.19 0.01 14 1 0.00 0.00 -0.00 -0.17 -0.07 0.04 0.83 0.34 -0.21 15 6 -0.05 0.03 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 16 1 0.46 -0.36 0.14 0.01 -0.01 0.00 0.00 -0.00 0.00 17 1 0.11 0.02 -0.11 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 0.04 -0.04 -0.41 0.00 -0.00 -0.04 -0.00 -0.00 -0.00 20 1 0.12 0.01 -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 0.01 0.00 -0.00 -0.02 -0.01 0.01 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 -0.00 -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 -0.03 0.01 0.04 -0.00 0.00 0.00 -0.00 0.00 0.00 74 6 -0.02 -0.00 0.03 -0.00 -0.00 0.00 -0.00 0.00 0.00 75 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 -0.00 -0.01 -0.00 76 6 -0.00 -0.00 -0.00 -0.01 -0.02 -0.00 -0.01 -0.03 -0.00 77 1 -0.00 0.00 0.00 0.17 0.09 0.05 0.04 0.02 0.01 78 1 0.00 -0.00 -0.00 -0.05 0.25 0.03 -0.01 0.08 0.01 79 1 0.00 0.00 0.00 0.03 0.07 0.09 0.05 0.09 0.12 80 1 -0.00 -0.00 0.00 0.05 0.16 -0.07 0.07 0.23 -0.10 81 1 -0.01 -0.17 -0.26 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 82 1 0.39 0.01 -0.19 0.02 0.00 -0.01 0.00 0.00 -0.00 83 1 0.17 -0.13 -0.11 0.01 -0.01 -0.01 0.00 -0.00 -0.00 84 1 0.11 0.16 -0.20 0.01 0.01 -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 -0.01 -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 0.99976 -0.00713 0.02093 Y 0.00153 0.96660 0.25629 Z -0.02206 -0.25619 0.96637 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00398 0.00363 0.00354 Rotational constants (GHZ): 0.08287 0.07563 0.07381 1 imaginary frequencies ignored. Zero-point vibrational energy 2293332.2 (Joules/Mol) 548.11956 (Kcal/Mol) Warning -- explicit consideration of 64 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 12.77 21.86 22.42 31.62 36.50 (Kelvin) 41.27 46.97 50.98 56.98 58.89 62.96 70.25 75.83 82.14 87.40 98.39 127.01 136.92 154.87 173.31 183.37 191.63 198.52 201.97 230.68 277.67 280.70 329.03 343.37 361.81 376.44 399.93 400.43 403.98 423.44 445.89 450.57 465.69 468.88 477.45 494.80 497.24 511.92 537.91 541.06 579.09 587.56 591.60 593.81 599.12 607.90 635.51 642.43 647.01 650.02 667.03 682.43 682.92 720.52 776.44 781.03 809.65 812.85 885.03 917.26 924.02 945.76 946.34 947.40 949.56 950.25 952.36 985.21 1001.00 1054.82 1069.12 1112.56 1125.84 1151.08 1154.48 1159.51 1174.74 1179.73 1185.60 1197.29 1244.64 1256.88 1260.17 1289.11 1295.69 1296.85 1298.33 1298.69 1301.66 1307.69 1311.08 1317.06 1320.32 1326.81 1329.43 1344.35 1346.43 1351.84 1353.90 1360.55 1363.32 1368.72 1376.42 1387.54 1396.80 1398.11 1408.39 1423.35 1425.35 1427.91 1434.60 1438.66 1498.38 1509.08 1509.46 1511.90 1513.36 1513.74 1515.50 1520.08 1522.27 1524.05 1526.26 1530.15 1549.49 1595.85 1607.74 1610.30 1615.52 1616.81 1618.74 1624.12 1624.26 1629.22 1631.53 1645.41 1658.52 1665.59 1666.60 1703.27 1728.13 1737.31 1738.86 1743.63 1752.55 1753.79 1761.16 1764.60 1784.66 1786.96 1799.33 1820.66 1836.70 1837.11 1842.32 1847.24 1850.35 1855.19 1857.19 1882.98 1885.29 1890.81 1892.51 1893.24 1893.50 1895.77 1896.13 1918.25 1925.32 1926.55 1928.74 1931.09 1934.90 1936.71 1937.93 1939.48 1954.66 1954.68 1960.41 1967.86 1973.38 1984.00 1984.90 1986.37 1986.91 1999.61 2004.91 2009.05 2009.62 2012.47 2014.25 2014.74 2016.22 2017.42 2019.17 2042.22 2050.01 2096.39 2123.41 2131.58 2132.52 2132.54 2133.48 2134.76 2136.34 2136.45 2146.85 2147.55 2148.51 2150.05 2150.15 2151.00 2152.73 2154.63 2157.11 2160.50 2161.35 2165.09 2166.29 2174.44 2179.32 2182.88 2183.74 2187.44 2242.44 3331.74 4110.04 4323.25 4327.16 4327.67 4328.40 4328.84 4329.05 4329.26 4331.43 4331.78 4337.98 4344.22 4348.26 4350.89 4353.00 4356.06 4357.48 4357.88 4359.92 4361.35 4364.93 4368.68 4370.11 4379.07 4381.09 4381.58 4381.85 4381.94 4383.05 4385.49 4386.24 4392.42 4408.55 4411.15 4411.88 4416.97 4422.45 4426.71 4431.70 4433.38 4445.26 4451.85 4456.52 4458.05 4459.46 4464.03 4464.79 4467.76 4472.91 4475.43 4486.54 4493.99 4494.55 4500.89 4503.65 4521.60 Zero-point correction= 0.873484 (Hartree/Particle) Thermal correction to Energy= 0.914829 Thermal correction to Enthalpy= 0.915773 Thermal correction to Gibbs Free Energy= 0.793090 Sum of electronic and zero-point Energies= -1714.623634 Sum of electronic and thermal Energies= -1714.582290 Sum of electronic and thermal Enthalpies= -1714.581345 Sum of electronic and thermal Free Energies= -1714.704028 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 574.064 162.341 258.208 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.856 Rotational 0.889 2.981 37.783 Vibrational 572.286 156.380 175.570 Vibration 1 0.593 1.987 8.248 Vibration 2 0.593 1.986 7.180 Vibration 3 0.593 1.986 7.130 Vibration 4 0.593 1.985 6.447 Vibration 5 0.593 1.985 6.162 Vibration 6 0.593 1.984 5.918 Vibration 7 0.594 1.983 5.662 Vibration 8 0.594 1.982 5.499 Vibration 9 0.594 1.981 5.279 Vibration 10 0.594 1.981 5.214 Vibration 11 0.595 1.980 5.081 Vibration 12 0.595 1.978 4.864 Vibration 13 0.596 1.977 4.713 Vibration 14 0.596 1.975 4.555 Vibration 15 0.597 1.973 4.433 Vibration 16 0.598 1.969 4.199 Vibration 17 0.601 1.957 3.698 Vibration 18 0.603 1.953 3.551 Vibration 19 0.606 1.943 3.311 Vibration 20 0.609 1.932 3.093 Vibration 21 0.611 1.926 2.984 Vibration 22 0.613 1.920 2.899 Vibration 23 0.614 1.915 2.832 Vibration 24 0.615 1.913 2.799 Vibration 25 0.622 1.891 2.546 Vibration 26 0.635 1.850 2.199 Vibration 27 0.636 1.847 2.179 Vibration 28 0.651 1.797 1.889 Vibration 29 0.657 1.781 1.813 Vibration 30 0.663 1.760 1.720 Vibration 31 0.669 1.743 1.651 Vibration 32 0.679 1.714 1.546 Vibration 33 0.679 1.714 1.544 Vibration 34 0.680 1.709 1.529 Vibration 35 0.689 1.684 1.449 Vibration 36 0.699 1.655 1.363 Vibration 37 0.701 1.649 1.346 Vibration 38 0.708 1.628 1.291 Vibration 39 0.710 1.624 1.280 Vibration 40 0.714 1.612 1.251 Vibration 41 0.723 1.588 1.194 Vibration 42 0.724 1.584 1.186 Vibration 43 0.731 1.563 1.140 Vibration 44 0.745 1.526 1.064 Vibration 45 0.747 1.521 1.055 Vibration 46 0.768 1.465 0.954 Vibration 47 0.773 1.452 0.932 Vibration 48 0.775 1.446 0.922 Vibration 49 0.777 1.443 0.917 Vibration 50 0.780 1.435 0.904 Vibration 51 0.785 1.421 0.883 Vibration 52 0.801 1.379 0.821 Vibration 53 0.806 1.369 0.806 Vibration 54 0.809 1.362 0.797 Vibration 55 0.810 1.357 0.790 Vibration 56 0.821 1.331 0.756 Vibration 57 0.831 1.307 0.726 Vibration 58 0.831 1.306 0.725 Vibration 59 0.856 1.248 0.656 Vibration 60 0.895 1.162 0.566 Vibration 61 0.898 1.155 0.559 Vibration 62 0.918 1.112 0.518 Vibration 63 0.921 1.107 0.514 Vibration 64 0.975 1.000 0.424 Q Log10(Q) Ln(Q) Total Bot -364.795630 -839.972980 Total V=0 36.978819 85.146877 Vib (Bot) -381.118728 -877.558302 Vib (Bot) 1 0.233436D+02 1.368167 3.150321 Vib (Bot) 2 0.136335D+02 1.134609 2.612533 Vib (Bot) 3 0.132961D+02 1.123725 2.587472 Vib (Bot) 4 0.942491D+01 0.974277 2.243356 Vib (Bot) 5 0.816308D+01 0.911854 2.099622 Vib (Bot) 6 0.721875D+01 0.858462 1.976682 Vib (Bot) 7 0.634097D+01 0.802156 1.847032 Vib (Bot) 8 0.584133D+01 0.766512 1.764958 Vib (Bot) 9 0.522493D+01 0.718081 1.653442 Vib (Bot) 10 0.505457D+01 0.703684 1.620293 Vib (Bot) 11 0.472709D+01 0.674594 1.553310 Vib (Bot) 12 0.423423D+01 0.626774 1.443201 Vib (Bot) 13 0.392103D+01 0.593400 1.366354 Vib (Bot) 14 0.361838D+01 0.558515 1.286027 Vib (Bot) 15 0.339908D+01 0.531361 1.223504 Vib (Bot) 16 0.301659D+01 0.479516 1.104126 Vib (Bot) 17 0.232971D+01 0.367302 0.845743 Vib (Bot) 18 0.215860D+01 0.334173 0.769461 Vib (Bot) 19 0.190373D+01 0.279606 0.643816 Vib (Bot) 20 0.169630D+01 0.229504 0.528451 Vib (Bot) 21 0.160062D+01 0.204289 0.470392 Vib (Bot) 22 0.152939D+01 0.184519 0.424870 Vib (Bot) 23 0.147446D+01 0.168634 0.388294 Vib (Bot) 24 0.144834D+01 0.160869 0.370416 Vib (Bot) 25 0.126077D+01 0.100637 0.231726 Vib (Bot) 26 0.103589D+01 0.015315 0.035264 Vib (Bot) 27 0.102394D+01 0.010276 0.023660 Vib (Bot) 28 0.861755D+00 -0.064616 -0.148785 Vib (Bot) 29 0.822100D+00 -0.085075 -0.195893 Vib (Bot) 30 0.775588D+00 -0.110369 -0.254133 Vib (Bot) 31 0.741756D+00 -0.129739 -0.298735 Vib (Bot) 32 0.692419D+00 -0.159631 -0.367564 Vib (Bot) 33 0.691424D+00 -0.160256 -0.369002 Vib (Bot) 34 0.684451D+00 -0.164657 -0.379138 Vib (Bot) 35 0.648251D+00 -0.188257 -0.433477 Vib (Bot) 36 0.610190D+00 -0.214535 -0.493985 Vib (Bot) 37 0.602702D+00 -0.219898 -0.506333 Vib (Bot) 38 0.579503D+00 -0.236944 -0.545584 Vib (Bot) 39 0.574782D+00 -0.240497 -0.553764 Vib (Bot) 40 0.562419D+00 -0.249940 -0.575508 Vib (Bot) 41 0.538603D+00 -0.268732 -0.618777 Vib (Bot) 42 0.535378D+00 -0.271340 -0.624783 Vib (Bot) 43 0.516578D+00 -0.286864 -0.660529 Vib (Bot) 44 0.485669D+00 -0.313660 -0.722228 Vib (Bot) 45 0.482119D+00 -0.316845 -0.729564 Vib (Bot) 46 0.442028D+00 -0.354550 -0.816381 Vib (Bot) 47 0.433765D+00 -0.362745 -0.835252 Vib (Bot) 48 0.429890D+00 -0.366642 -0.844225 Vib (Bot) 49 0.427797D+00 -0.368762 -0.849106 Vib (Bot) 50 0.422830D+00 -0.373834 -0.860785 Vib (Bot) 51 0.414782D+00 -0.382180 -0.880002 Vib (Bot) 52 0.390847D+00 -0.407993 -0.939439 Vib (Bot) 53 0.385147D+00 -0.414374 -0.954131 Vib (Bot) 54 0.381439D+00 -0.418575 -0.963805 Vib (Bot) 55 0.379025D+00 -0.421332 -0.970153 Vib (Bot) 56 0.365777D+00 -0.436784 -1.005732 Vib (Bot) 57 0.354321D+00 -0.450603 -1.037553 Vib (Bot) 58 0.353968D+00 -0.451036 -1.038548 Vib (Bot) 59 0.327960D+00 -0.484179 -1.114864 Vib (Bot) 60 0.293681D+00 -0.532123 -1.225260 Vib (Bot) 61 0.291077D+00 -0.535992 -1.234167 Vib (Bot) 62 0.275457D+00 -0.559946 -1.289324 Vib (Bot) 63 0.273774D+00 -0.562609 -1.295454 Vib (Bot) 64 0.238960D+00 -0.621674 -1.431458 Vib (V=0) 20.655721 47.561555 Vib (V=0) 1 0.238489D+02 1.377469 3.171739 Vib (V=0) 2 0.141427D+02 1.150532 2.649199 Vib (V=0) 3 0.138055D+02 1.140053 2.625068 Vib (V=0) 4 0.993816D+01 0.997306 2.296382 Vib (V=0) 5 0.867838D+01 0.938439 2.160835 Vib (V=0) 6 0.773604D+01 0.888519 2.045891 Vib (V=0) 7 0.686065D+01 0.836365 1.925803 Vib (V=0) 8 0.636269D+01 0.803641 1.850451 Vib (V=0) 9 0.574880D+01 0.759577 1.748991 Vib (V=0) 10 0.557924D+01 0.746575 1.719052 Vib (V=0) 11 0.525346D+01 0.720445 1.658887 Vib (V=0) 12 0.476365D+01 0.677940 1.561013 Vib (V=0) 13 0.445278D+01 0.648631 1.493529 Vib (V=0) 14 0.415277D+01 0.618337 1.423775 Vib (V=0) 15 0.393566D+01 0.595017 1.370078 Vib (V=0) 16 0.355774D+01 0.551175 1.269127 Vib (V=0) 17 0.288276D+01 0.459808 1.058748 Vib (V=0) 18 0.271575D+01 0.433891 0.999070 Vib (V=0) 19 0.246830D+01 0.392397 0.903528 Vib (V=0) 20 0.226846D+01 0.355731 0.819100 Vib (V=0) 21 0.217690D+01 0.337838 0.777901 Vib (V=0) 22 0.210905D+01 0.324087 0.746237 Vib (V=0) 23 0.205693D+01 0.313220 0.721216 Vib (V=0) 24 0.203221D+01 0.307969 0.709126 Vib (V=0) 25 0.185630D+01 0.268648 0.618586 Vib (V=0) 26 0.165025D+01 0.217550 0.500927 Vib (V=0) 27 0.163950D+01 0.214711 0.494391 Vib (V=0) 28 0.149630D+01 0.175020 0.402998 Vib (V=0) 29 0.146221D+01 0.165010 0.379949 Vib (V=0) 30 0.142279D+01 0.153140 0.352618 Vib (V=0) 31 0.139454D+01 0.144431 0.332565 Vib (V=0) 32 0.135407D+01 0.131643 0.303119 Vib (V=0) 33 0.135327D+01 0.131384 0.302523 Vib (V=0) 34 0.134763D+01 0.129570 0.298346 Vib (V=0) 35 0.131868D+01 0.120138 0.276628 Vib (V=0) 36 0.128888D+01 0.110212 0.253774 Vib (V=0) 37 0.128310D+01 0.108261 0.249281 Vib (V=0) 38 0.126539D+01 0.102225 0.235381 Vib (V=0) 39 0.126182D+01 0.100998 0.232558 Vib (V=0) 40 0.125254D+01 0.097791 0.225173 Vib (V=0) 41 0.123491D+01 0.091635 0.210998 Vib (V=0) 42 0.123255D+01 0.090804 0.209085 Vib (V=0) 43 0.121892D+01 0.085977 0.197969 Vib (V=0) 44 0.119705D+01 0.078111 0.179858 Vib (V=0) 45 0.119458D+01 0.077215 0.177793 Vib (V=0) 46 0.116737D+01 0.067210 0.154757 Vib (V=0) 47 0.116193D+01 0.065180 0.150083 Vib (V=0) 48 0.115940D+01 0.064233 0.147901 Vib (V=0) 49 0.115804D+01 0.063722 0.146725 Vib (V=0) 50 0.115482D+01 0.062513 0.143942 Vib (V=0) 51 0.114965D+01 0.060565 0.139457 Vib (V=0) 52 0.113463D+01 0.054856 0.126311 Vib (V=0) 53 0.113114D+01 0.053516 0.123226 Vib (V=0) 54 0.112888D+01 0.052649 0.121230 Vib (V=0) 55 0.112742D+01 0.052087 0.119935 Vib (V=0) 56 0.111951D+01 0.049028 0.112891 Vib (V=0) 57 0.111282D+01 0.046423 0.106894 Vib (V=0) 58 0.111261D+01 0.046344 0.106710 Vib (V=0) 59 0.109796D+01 0.040587 0.093455 Vib (V=0) 60 0.107987D+01 0.033371 0.076840 Vib (V=0) 61 0.107856D+01 0.032842 0.075622 Vib (V=0) 62 0.107086D+01 0.029731 0.068458 Vib (V=0) 63 0.107005D+01 0.029402 0.067701 Vib (V=0) 64 0.105417D+01 0.022910 0.052752 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.521494D+09 8.717250 20.072209 Rotational 0.403504D+08 7.605848 17.513113 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000295 0.000000100 0.000000059 2 1 0.000001845 -0.000001164 0.000000195 3 8 -0.000001542 -0.000001792 -0.000000259 4 3 -0.000002292 0.000001220 -0.000001375 5 8 -0.000019573 -0.000017245 -0.000006182 6 6 0.000007449 0.000009340 -0.000000870 7 8 0.000002534 0.000004107 0.000000767 8 8 -0.000007703 -0.000006124 -0.000008772 9 6 -0.000003416 0.000004967 0.000006390 10 1 -0.000009885 -0.000013494 0.000005532 11 1 -0.000008126 0.000008206 -0.000002421 12 6 -0.000006644 0.000011696 0.000004708 13 1 -0.000006342 -0.000033878 0.000005968 14 1 0.000042544 0.000006471 -0.000012107 15 6 0.000008148 -0.000004008 0.000012234 16 1 0.000002294 -0.000003273 0.000007883 17 1 -0.000007658 -0.000000291 0.000006279 18 6 -0.000006741 -0.000005113 -0.000003418 19 1 0.000007661 0.000004483 -0.000021213 20 1 -0.000023326 -0.000005844 -0.000002511 21 6 -0.000005806 0.000003310 0.000008818 22 6 0.000006053 -0.000002628 -0.000007199 23 6 -0.000001988 -0.000001437 0.000000669 24 1 -0.000001992 0.000000418 0.000000624 25 1 0.000001383 -0.000000463 -0.000000360 26 6 -0.000001186 -0.000001430 0.000000584 27 6 -0.000003224 0.000000005 0.000000392 28 1 0.000000056 0.000001068 0.000000453 29 6 -0.000002973 -0.000003146 0.000001069 30 1 -0.000001931 0.000000732 0.000000684 31 1 0.000000068 0.000001526 0.000000367 32 6 0.000000425 -0.000002169 0.000000919 33 1 -0.000001375 -0.000001306 0.000000544 34 1 -0.000001797 0.000000069 0.000000241 35 6 -0.000000772 -0.000002636 0.000000968 36 1 -0.000002397 0.000000433 0.000000595 37 6 -0.000000874 -0.000001792 0.000001959 38 1 -0.000000110 0.000001311 0.000000214 39 1 -0.000001463 -0.000001128 0.000000717 40 6 -0.000000829 0.000000816 -0.000000199 41 1 0.000001338 -0.000001438 0.000000490 42 1 -0.000002012 -0.000000674 0.000000698 43 6 -0.000003181 -0.000000359 0.000001475 44 1 0.000001318 -0.000000844 0.000000332 45 1 -0.000000191 0.000001998 0.000000136 46 6 -0.000001360 -0.000000182 0.000001027 47 1 0.000000606 -0.000000370 0.000000672 48 6 0.000003583 0.000001924 0.000000822 49 1 -0.000002672 0.000000485 0.000002227 50 1 0.000001169 -0.000001105 -0.000004019 51 6 0.000002568 0.000001169 0.000000836 52 1 0.000001281 0.000000459 -0.000000913 53 6 0.000001627 0.000000732 0.000000272 54 6 0.000003232 -0.000000043 -0.000002108 55 1 -0.000002663 -0.000000693 0.000001836 56 1 0.000000588 -0.000000276 0.000001814 57 6 0.000005104 -0.000000597 -0.000002325 58 1 0.000003876 0.000002527 0.000000636 59 1 -0.000001692 -0.000000076 0.000002389 60 6 0.000003119 -0.000000281 -0.000001172 61 1 0.000001057 0.000001099 0.000003200 62 6 0.000001366 -0.000003432 -0.000001787 63 1 0.000001265 -0.000001423 0.000001562 64 1 0.000003786 0.000001596 0.000000933 65 6 0.000001370 -0.000002427 0.000001268 66 1 0.000001861 -0.000001197 -0.000003861 67 1 0.000003917 0.000002768 0.000000795 68 6 0.000000888 -0.000001967 0.000001012 69 1 -0.000000174 -0.000001282 -0.000003437 70 1 -0.000000208 -0.000000796 0.000000612 71 6 0.000000145 -0.000000860 0.000000681 72 1 0.000003988 -0.000000481 -0.000001727 73 6 0.000009128 0.000014080 0.000003169 74 6 -0.000003259 0.000007273 0.000005159 75 6 -0.000011243 0.000001068 0.000005592 76 6 -0.000022272 -0.000002356 0.000002737 77 1 -0.000002867 0.000001954 -0.000003636 78 1 0.000001147 0.000003809 -0.000007673 79 1 -0.000003149 -0.000001106 -0.000003568 80 1 0.000024924 0.000027410 -0.000007862 81 1 0.000005945 0.000001358 0.000003596 82 1 0.000000403 0.000001029 -0.000002291 83 1 0.000000197 -0.000004477 0.000005256 84 1 0.000005467 0.000018684 -0.000009244 85 1 -0.000003151 0.000003527 0.000004128 86 6 0.000004917 -0.000003156 -0.000002357 87 6 -0.000004870 0.000001756 0.000002636 88 1 0.000002862 -0.000008552 0.000008576 89 1 0.000002691 0.000001439 -0.000004005 90 1 0.000003815 -0.000007800 -0.000010303 91 6 -0.000001019 0.000000626 0.000004823 92 1 -0.000006292 0.000003498 -0.000002418 93 1 0.000006564 -0.000002306 -0.000009594 94 1 0.000002282 0.000001488 0.000001933 95 6 -0.000000806 -0.000000554 0.000002482 96 1 0.000003292 -0.000000258 -0.000002126 97 1 0.000002173 -0.000006614 0.000007370 98 1 -0.000000570 0.000004311 0.000000302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042544 RMS 0.000006207 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 --- -0.09907 0.00001 0.00003 0.00004 0.00008 Eigenvalues --- 0.00008 0.00009 0.00015 0.00016 0.00018 Eigenvalues --- 0.00021 0.00026 0.00032 0.00041 0.00047 Eigenvalues --- 0.00056 0.00078 0.00106 0.00131 0.00175 Eigenvalues --- 0.00195 0.00201 0.00204 0.00251 0.00254 Eigenvalues --- 0.00278 0.00352 0.00356 0.00371 0.00465 Eigenvalues --- 0.00647 0.00704 0.00745 0.00768 0.00877 Eigenvalues --- 0.00913 0.00966 0.01057 0.01065 0.01097 Eigenvalues --- 0.01139 0.01157 0.01168 0.01186 0.01205 Eigenvalues --- 0.01227 0.01398 0.01615 0.01735 0.02273 Eigenvalues --- 0.02480 0.02525 0.02536 0.02545 0.02550 Eigenvalues --- 0.02613 0.02799 0.03100 0.03117 0.03408 Eigenvalues --- 0.03956 0.04044 0.04088 0.04367 0.04583 Eigenvalues --- 0.04605 0.04657 0.04662 0.04664 0.04668 Eigenvalues --- 0.04689 0.04770 0.04795 0.04801 0.04801 Eigenvalues --- 0.04808 0.04810 0.04826 0.04847 0.04859 Eigenvalues --- 0.04891 0.04902 0.04910 0.04918 0.04932 Eigenvalues --- 0.05087 0.05115 0.05119 0.05139 0.05160 Eigenvalues --- 0.05170 0.05172 0.05186 0.05275 0.05363 Eigenvalues --- 0.05450 0.05504 0.05508 0.05607 0.05743 Eigenvalues --- 0.05996 0.06001 0.06081 0.06121 0.06181 Eigenvalues --- 0.06229 0.06238 0.06254 0.06296 0.06450 Eigenvalues --- 0.06469 0.06489 0.06541 0.06675 0.07013 Eigenvalues --- 0.07392 0.07509 0.07543 0.08028 0.08228 Eigenvalues --- 0.08237 0.08273 0.08385 0.08392 0.08462 Eigenvalues --- 0.08814 0.08852 0.08861 0.08990 0.09198 Eigenvalues --- 0.09340 0.09414 0.09644 0.09654 0.09679 Eigenvalues --- 0.09707 0.09754 0.09801 0.09972 0.10010 Eigenvalues --- 0.10080 0.10647 0.10676 0.10785 0.10848 Eigenvalues --- 0.10864 0.12026 0.12594 0.12725 0.12930 Eigenvalues --- 0.13067 0.13141 0.13340 0.13725 0.13792 Eigenvalues --- 0.14386 0.14452 0.14514 0.14560 0.15021 Eigenvalues --- 0.15535 0.15647 0.17022 0.17316 0.17336 Eigenvalues --- 0.17511 0.17594 0.17814 0.17828 0.17899 Eigenvalues --- 0.17918 0.17966 0.18533 0.19382 0.19482 Eigenvalues --- 0.19571 0.19800 0.20365 0.20402 0.21185 Eigenvalues --- 0.22172 0.23685 0.23816 0.23861 0.24488 Eigenvalues --- 0.25980 0.26615 0.27283 0.27379 0.27652 Eigenvalues --- 0.27830 0.28241 0.30204 0.32089 0.33623 Eigenvalues --- 0.33894 0.34607 0.35419 0.35715 0.36247 Eigenvalues --- 0.38229 0.40755 0.40802 0.42372 0.42544 Eigenvalues --- 0.43404 0.43866 0.44544 0.44766 0.45389 Eigenvalues --- 0.46835 0.50638 0.51318 0.51598 0.51949 Eigenvalues --- 0.51980 0.52253 0.52468 0.54149 0.54775 Eigenvalues --- 0.58520 0.58783 0.60264 0.61064 0.61298 Eigenvalues --- 0.61446 0.62161 0.62192 0.63173 0.67212 Eigenvalues --- 0.67611 0.67730 0.70314 0.70521 0.71027 Eigenvalues --- 0.72553 0.73805 0.74118 0.74182 0.74380 Eigenvalues --- 0.74831 0.74879 0.75135 0.75723 0.75939 Eigenvalues --- 0.76965 0.77036 0.77236 0.77557 0.77753 Eigenvalues --- 0.78448 0.79382 0.80389 0.80725 0.80843 Eigenvalues --- 0.81036 0.81386 0.81628 0.81793 0.81845 Eigenvalues --- 0.82013 0.82375 0.82558 0.82948 0.83672 Eigenvalues --- 0.83867 0.84104 0.84214 0.84846 0.85093 Eigenvalues --- 0.85559 0.85877 0.86020 0.88736 0.88773 Eigenvalues --- 0.89018 0.89036 0.89105 0.89267 0.89443 Eigenvalues --- 0.90000 0.92239 0.93497 0.93825 0.93921 Eigenvalues --- 0.95805 1.09954 2.43356 Eigenvalue 1 is -9.91D-02 should be greater than 0.000000 Eigenvector: Z2 X2 Y2 X6 Z1 1 0.46979 0.43524 -0.38561 -0.37686 -0.37281 Y1 Y6 X1 Z6 Z4 1 0.22207 0.16557 -0.14281 -0.13203 0.08692 Quadratic step=1.132D+00 exceeds max=3.000D-01 adjusted using Lamda=-3.546D-05. Angle between NR and scaled steps= 18.61 degrees. Angle between quadratic step and forces= 79.37 degrees. Linear search not attempted -- first point. B after Tr= -0.000352 -0.000485 0.000045 Rot= 1.000000 -0.000019 0.000045 0.000014 Ang= -0.01 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.38075 0.00000 0.00000 -0.00410 -0.00423 -1.38499 Y1 1.25830 0.00000 0.00000 -0.00685 -0.00722 1.25108 Z1 -2.06543 0.00000 0.00000 -0.00125 -0.00128 -2.06671 X2 -0.45335 0.00000 0.00000 -0.00612 -0.00647 -0.45982 Y2 -0.08920 -0.00000 0.00000 -0.00985 -0.01032 -0.09952 Z2 -0.03118 0.00000 0.00000 -0.00140 -0.00140 -0.03258 X3 0.49829 -0.00000 0.00000 -0.00163 -0.00164 0.49665 Y3 2.50831 -0.00000 0.00000 -0.01043 -0.01081 2.49750 Z3 -2.97165 -0.00000 0.00000 -0.00073 -0.00054 -2.97220 X4 3.82903 -0.00000 0.00000 -0.00170 -0.00181 3.82722 Y4 2.53122 0.00000 0.00000 -0.00926 -0.00977 2.52145 Z4 -1.89246 -0.00000 0.00000 -0.00211 -0.00163 -1.89408 X5 3.35757 -0.00002 0.00000 0.00126 0.00083 3.35839 Y5 0.57377 -0.00002 0.00000 -0.02846 -0.02908 0.54470 Z5 1.05234 -0.00001 0.00000 -0.01560 -0.01523 1.03710 X6 1.71473 0.00001 0.00000 -0.00879 -0.00925 1.70547 Y6 -1.18372 0.00001 0.00000 -0.01986 -0.02042 -1.20414 Z6 0.87518 -0.00000 0.00000 -0.00647 -0.00631 0.86887 X7 5.48581 0.00000 0.00000 -0.01758 -0.01770 5.46811 Y7 5.72504 0.00000 0.00000 -0.01054 -0.01115 5.71389 Z7 -0.87662 0.00000 0.00000 0.02696 0.02773 -0.84889 X8 6.17392 -0.00001 0.00000 0.00643 0.00648 6.18040 Y8 0.76054 -0.00001 0.00000 0.01714 0.01665 0.77719 Z8 -4.19575 -0.00001 0.00000 -0.01305 -0.01242 -4.20817 X9 8.17681 -0.00000 0.00000 -0.02357 -0.02365 8.15317 Y9 5.88809 0.00000 0.00000 0.03053 0.02986 5.91795 Z9 -1.18487 0.00001 0.00000 -0.00003 0.00099 -1.18388 X10 8.70999 -0.00001 0.00000 -0.05289 -0.05290 8.65709 Y10 7.87545 -0.00001 0.00000 0.04006 0.03939 7.91483 Z10 -1.38994 0.00001 0.00000 0.01582 0.01695 -1.37298 X11 8.66634 -0.00001 0.00000 -0.02732 -0.02727 8.63907 Y11 4.86866 0.00001 0.00000 0.05556 0.05495 4.92361 Z11 -2.89823 -0.00000 0.00000 -0.01606 -0.01504 -2.91327 X12 5.00372 -0.00001 0.00000 -0.00101 -0.00135 5.00237 Y12 6.35827 0.00001 0.00000 -0.04236 -0.04305 6.31522 Z12 1.72341 0.00000 0.00000 0.03774 0.03848 1.76189 X13 4.99251 -0.00001 0.00000 -0.03885 -0.03915 4.95337 Y13 8.41661 -0.00003 0.00000 -0.04440 -0.04510 8.37151 Z13 1.91300 0.00001 0.00000 0.05567 0.05649 1.96949 X14 3.15544 0.00004 0.00000 0.01916 0.01876 3.17420 Y14 5.61141 0.00001 0.00000 -0.08306 -0.08372 5.52769 Z14 2.20678 -0.00001 0.00000 0.05096 0.05151 2.25829 X15 5.14677 0.00001 0.00000 0.00325 0.00349 5.15026 Y15 -0.12018 -0.00000 0.00000 0.01208 0.01171 -0.10846 Z15 -6.54798 0.00001 0.00000 -0.00955 -0.00904 -6.55702 X16 3.57514 0.00000 0.00000 0.00440 0.00472 3.57986 Y16 1.11042 -0.00000 0.00000 0.01254 0.01223 1.12265 Z16 -7.03085 0.00001 0.00000 -0.01185 -0.01144 -7.04229 X17 6.59998 -0.00001 0.00000 0.00259 0.00296 6.60294 Y17 -0.00662 -0.00000 0.00000 0.00672 0.00636 -0.00026 Z17 -8.01628 0.00001 0.00000 -0.01056 -0.00992 -8.02620 X18 7.57679 -0.00001 0.00000 0.01724 0.01713 7.59392 Y18 -1.29736 -0.00001 0.00000 0.02054 0.01997 -1.27739 Z18 -3.09034 -0.00000 0.00000 -0.02294 -0.02225 -3.11259 X19 7.38041 0.00001 0.00000 0.05608 0.05579 7.43620 Y19 -1.12373 0.00000 0.00000 0.03624 0.03559 -1.08814 Z19 -1.05366 -0.00002 0.00000 -0.02076 -0.02008 -1.07374 X20 9.56471 -0.00002 0.00000 0.00841 0.00836 9.57307 Y20 -1.10472 -0.00001 0.00000 0.00735 0.00674 -1.09798 Z20 -3.61043 -0.00000 0.00000 -0.06217 -0.06130 -3.67173 X21 -2.23822 -0.00001 0.00000 -0.00663 -0.00668 -2.24490 Y21 -0.93064 0.00000 0.00000 -0.00548 -0.00577 -0.93640 Z21 -3.52867 0.00001 0.00000 -0.00199 -0.00218 -3.53085 X22 -2.82023 0.00001 0.00000 -0.00292 -0.00292 -2.82315 Y22 -2.79073 -0.00000 0.00000 -0.00580 -0.00602 -2.79676 Z22 -4.70455 -0.00001 0.00000 -0.00338 -0.00370 -4.70825 X23 -4.89287 -0.00000 0.00000 0.00165 0.00168 -4.89120 Y23 4.29544 -0.00000 0.00000 -0.00099 -0.00122 4.29421 Z23 -2.90167 0.00000 0.00000 -0.00230 -0.00253 -2.90420 X24 -5.70316 -0.00000 0.00000 -0.00071 -0.00059 -5.70374 Y24 2.97581 0.00000 0.00000 -0.00001 -0.00017 2.97564 Z24 -4.26803 0.00000 0.00000 -0.00186 -0.00221 -4.27024 X25 -3.52011 0.00000 0.00000 0.00389 0.00405 -3.51607 Y25 5.46181 -0.00000 0.00000 -0.00393 -0.00416 5.45764 Z25 -3.90497 -0.00000 0.00000 -0.00265 -0.00271 -3.90768 X26 -3.51667 -0.00000 0.00000 -0.00116 -0.00136 -3.51803 Y26 2.80187 -0.00000 0.00000 -0.00274 -0.00310 2.79877 Z26 -0.80152 0.00000 0.00000 -0.00165 -0.00181 -0.80333 X27 -6.98066 -0.00000 0.00000 0.00463 0.00460 -6.97606 Y27 5.94954 0.00000 0.00000 0.00331 0.00309 5.95263 Z27 -1.75569 0.00000 0.00000 -0.00312 -0.00347 -1.75916 X28 -7.92554 0.00000 0.00000 0.00666 0.00680 -7.91874 Y28 6.99081 0.00000 0.00000 0.00447 0.00433 6.99514 Z28 -3.26829 0.00000 0.00000 -0.00359 -0.00398 -3.27227 X29 -8.90197 -0.00000 0.00000 0.00148 0.00128 -8.90069 Y29 4.26831 -0.00000 0.00000 0.00730 0.00707 4.27538 Z29 -0.38036 0.00000 0.00000 -0.00264 -0.00323 -0.38359 X30 -9.77503 -0.00000 0.00000 -0.00091 -0.00103 -9.77605 Y30 2.95421 0.00000 0.00000 0.00849 0.00834 2.96254 Z30 -1.71440 0.00000 0.00000 -0.00224 -0.00296 -1.71736 X31 -10.41512 0.00000 0.00000 0.00359 0.00335 -10.41177 Y31 5.42655 0.00000 0.00000 0.01037 0.01016 5.43671 Z31 0.41797 0.00000 0.00000 -0.00309 -0.00377 0.41420 X32 -5.46853 0.00000 0.00000 -0.00413 -0.00450 -5.47302 Y32 1.14925 -0.00000 0.00000 0.00131 0.00096 1.15021 Z32 0.56898 0.00000 0.00000 -0.00105 -0.00145 0.56752 X33 -4.54521 -0.00000 0.00000 -0.00607 -0.00661 -4.55182 Y33 0.06792 -0.00000 0.00000 0.00053 0.00009 0.06801 Z33 2.05804 0.00000 0.00000 -0.00036 -0.00072 2.05732 X34 -6.28446 -0.00000 0.00000 -0.00635 -0.00664 -6.29111 Y34 -0.21031 0.00000 0.00000 0.00201 0.00173 -0.20858 Z34 -0.75046 0.00000 0.00000 -0.00044 -0.00097 -0.75143 X35 -7.55722 -0.00000 0.00000 -0.00136 -0.00179 -7.55901 Y35 2.79552 -0.00000 0.00000 0.00557 0.00523 2.80075 Z35 1.72440 0.00000 0.00000 -0.00201 -0.00254 1.72186 X36 -8.91359 -0.00000 0.00000 -0.00369 -0.00425 -8.91783 Y36 1.58197 0.00000 0.00000 0.00847 0.00812 1.59009 Z36 2.69949 0.00000 0.00000 -0.00166 -0.00236 2.69714 X37 -6.38128 -0.00000 0.00000 0.00183 0.00128 -6.38001 Y37 4.65729 -0.00000 0.00000 0.00422 0.00377 4.66107 Z37 3.61264 0.00000 0.00000 -0.00264 -0.00299 3.60965 X38 -7.85685 -0.00000 0.00000 0.00384 0.00324 -7.85361 Y38 5.81592 0.00000 0.00000 0.00729 0.00684 5.82277 Z38 4.47799 0.00000 0.00000 -0.00331 -0.00375 4.47424 X39 -5.44631 -0.00000 0.00000 -0.00025 -0.00097 -5.44728 Y39 3.62137 -0.00000 0.00000 0.00314 0.00261 3.62398 Z39 5.13638 0.00000 0.00000 -0.00210 -0.00241 5.13397 X40 -2.37826 -0.00000 0.00000 0.00214 0.00183 -2.37643 Y40 4.70289 0.00000 0.00000 -0.00406 -0.00452 4.69837 Z40 1.07647 -0.00000 0.00000 -0.00231 -0.00230 1.07418 X41 -1.00487 0.00000 0.00000 0.00492 0.00472 -1.00015 Y41 5.88055 -0.00000 0.00000 -0.00711 -0.00758 5.87297 Z41 0.09332 0.00000 0.00000 -0.00208 -0.00189 0.09143 X42 -1.35797 -0.00000 0.00000 -0.00030 -0.00078 -1.35875 Y42 3.68998 -0.00000 0.00000 -0.00554 -0.00609 3.68389 Z42 2.55410 0.00000 0.00000 -0.00164 -0.00157 2.55253 X43 -5.81089 -0.00000 0.00000 0.00798 0.00783 -5.80306 Y43 7.81652 -0.00000 0.00000 0.00189 0.00156 7.81808 Z43 0.13132 0.00000 0.00000 -0.00379 -0.00396 0.12735 X44 -4.46649 0.00000 0.00000 0.01041 0.01038 -4.45610 Y44 9.05083 -0.00000 0.00000 -0.00107 -0.00140 9.04943 Z44 -0.83659 0.00000 0.00000 -0.00420 -0.00420 -0.84079 X45 -7.28232 -0.00000 0.00000 0.01022 0.01003 -7.27229 Y45 9.02360 0.00000 0.00000 0.00503 0.00471 9.02831 Z45 0.93561 0.00000 0.00000 -0.00440 -0.00466 0.93095 X46 -4.46460 -0.00000 0.00000 0.00506 0.00468 -4.45992 Y46 6.34526 -0.00000 0.00000 0.00020 -0.00025 6.34501 Z46 2.23765 0.00000 0.00000 -0.00311 -0.00322 2.23442 X47 -3.61983 0.00000 0.00000 0.00739 0.00693 -3.61290 Y47 7.66991 -0.00000 0.00000 -0.00087 -0.00139 7.66851 Z47 3.57779 0.00000 0.00000 -0.00353 -0.00351 3.57428 X48 3.18894 0.00000 0.00000 -0.01060 -0.01144 3.17749 Y48 -4.16545 0.00000 0.00000 -0.01445 -0.01518 -4.18063 Z48 4.13729 0.00000 0.00000 -0.00071 -0.00054 4.13675 X49 3.83470 -0.00000 0.00000 -0.01876 -0.01949 3.81520 Y49 -5.40523 0.00000 0.00000 -0.02169 -0.02238 -5.42761 Z49 2.61392 0.00000 0.00000 0.00175 0.00193 2.61585 X50 4.73057 0.00000 0.00000 -0.00522 -0.00606 4.72451 Y50 -2.86428 -0.00000 0.00000 -0.01805 -0.01884 -2.88312 Z50 4.56521 -0.00000 0.00000 -0.00928 -0.00892 4.55629 X51 2.50373 0.00000 0.00000 -0.00951 -0.01061 2.49312 Y51 -5.73271 0.00000 0.00000 -0.00451 -0.00532 -5.73802 Z51 6.47804 0.00000 0.00000 0.00619 0.00624 6.48428 X52 4.16248 0.00000 0.00000 -0.01138 -0.01256 4.14992 Y52 -6.79993 0.00000 0.00000 -0.00790 -0.00878 -6.80871 Z52 7.09006 -0.00000 0.00000 0.00535 0.00551 7.09556 X53 0.87091 0.00000 0.00000 -0.00790 -0.00861 0.86229 Y53 -2.62944 0.00000 0.00000 -0.00984 -0.01048 -2.63992 Z53 3.22744 0.00000 0.00000 0.00018 0.00020 3.22764 X54 -1.25562 0.00000 0.00000 -0.01564 -0.01635 -1.27197 Y54 -4.50299 -0.00000 0.00000 -0.00493 -0.00548 -4.50847 Z54 2.59437 -0.00000 0.00000 0.01177 0.01153 2.60590 X55 -0.63341 -0.00000 0.00000 -0.02374 -0.02435 -0.65776 Y55 -5.75871 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10.29340 0.00000 0.00000 0.00757 0.00752 10.30092 X68 0.03054 0.00000 0.00000 0.00286 0.00200 0.03253 Y68 -0.88119 -0.00000 0.00000 -0.00026 -0.00096 -0.88215 Z68 5.38218 0.00000 0.00000 -0.00335 -0.00334 5.37884 X69 1.54525 -0.00000 0.00000 0.00765 0.00679 1.55204 Y69 0.44894 -0.00000 0.00000 -0.00298 -0.00373 0.44521 Z69 5.81598 -0.00000 0.00000 -0.01175 -0.01155 5.80443 X70 -1.59753 -0.00000 0.00000 0.00430 0.00353 -1.59400 Y70 0.23037 -0.00000 0.00000 0.00212 0.00149 0.23186 Z70 4.78205 0.00000 0.00000 -0.00290 -0.00299 4.77906 X71 -0.66521 0.00000 0.00000 0.00435 0.00323 -0.66198 Y71 -2.44055 -0.00000 0.00000 0.00971 0.00894 -2.43161 Z71 7.72506 0.00000 0.00000 0.00369 0.00358 7.72864 X72 -1.27690 0.00000 0.00000 0.01239 0.01117 -1.26573 Y72 -1.17037 -0.00000 0.00000 0.01663 0.01582 -1.15455 Z72 9.23365 -0.00000 0.00000 0.00111 0.00100 9.23465 X73 4.37834 0.00001 0.00000 -0.00014 -0.00002 4.37832 Y73 -2.83862 0.00001 0.00000 0.01374 0.01337 -2.82525 Z73 -6.01539 0.00000 0.00000 -0.00228 -0.00195 -6.01734 X74 6.42412 -0.00000 0.00000 -0.01311 -0.01319 6.41093 Y74 -3.75219 0.00001 0.00000 0.01819 0.01769 -3.73450 Z74 -4.15357 0.00001 0.00000 0.01593 0.01641 -4.13716 X75 9.27800 -0.00001 0.00000 0.01640 0.01607 9.29407 Y75 4.74682 0.00000 0.00000 0.01961 0.01882 4.76564 Z75 1.23352 0.00001 0.00000 -0.02418 -0.02311 1.21041 X76 7.17281 -0.00002 0.00000 0.03841 0.03790 7.21071 Y76 5.16007 -0.00000 0.00000 -0.01288 -0.01369 5.14638 Z76 3.22564 0.00000 0.00000 0.00555 0.00644 3.23208 X77 11.05151 -0.00000 0.00000 0.01645 0.01610 11.06761 Y77 5.64873 0.00000 0.00000 0.02798 0.02713 5.67585 Z77 1.75420 -0.00000 0.00000 -0.03892 -0.03765 1.71655 X78 9.64018 0.00000 0.00000 0.02766 0.02730 9.66749 Y78 2.73867 0.00000 0.00000 0.02445 0.02367 2.76234 Z78 0.97498 -0.00001 0.00000 -0.04629 -0.04526 0.92971 X79 7.78152 -0.00000 0.00000 0.04275 0.04215 7.82367 Y79 6.38520 -0.00000 0.00000 -0.00430 -0.00519 6.38001 Z79 4.76137 -0.00000 0.00000 -0.00303 -0.00203 4.75934 X80 6.56958 0.00002 0.00000 0.07781 0.07719 6.64677 Y80 3.36494 0.00003 0.00000 -0.02149 -0.02232 3.34263 Z80 4.02007 -0.00001 0.00000 0.01607 0.01685 4.03692 X81 4.29316 0.00001 0.00000 0.01069 0.01093 4.30409 Y81 -3.98026 0.00000 0.00000 0.00752 0.00722 -3.97304 Z81 -7.72447 0.00000 0.00000 0.00137 0.00165 -7.72282 X82 2.52258 0.00000 0.00000 -0.00589 -0.00586 2.51672 Y82 -2.85608 0.00000 0.00000 0.01721 0.01686 -2.83922 Z82 -5.13043 -0.00000 0.00000 -0.01459 -0.01443 -5.14486 X83 7.86266 0.00000 0.00000 -0.02598 -0.02600 7.83665 Y83 -4.86578 -0.00000 0.00000 -0.01857 -0.01907 -4.88485 Z83 -5.11441 0.00001 0.00000 0.03951 0.04007 -5.07433 X84 5.62031 0.00001 0.00000 -0.03269 -0.03294 5.58737 Y84 -4.91566 0.00002 0.00000 0.05580 0.05526 -4.86040 Z84 -2.66110 -0.00001 0.00000 0.03455 0.03491 -2.62619 X85 1.85938 -0.00000 0.00000 -0.02171 -0.02206 1.83732 Y85 -2.47091 0.00000 0.00000 -0.02393 -0.02443 -2.49534 Z85 -0.77178 0.00000 0.00000 -0.00425 -0.00413 -0.77591 X86 -3.50218 0.00000 0.00000 0.00452 0.00458 -3.49760 Y86 -5.08559 -0.00000 0.00000 -0.00624 -0.00639 -5.09198 Z86 -6.09880 -0.00000 0.00000 -0.00633 -0.00680 -6.10560 X87 -6.37328 -0.00000 0.00000 0.00667 0.00670 -6.36659 Y87 -5.51489 0.00000 0.00000 -0.01909 -0.01917 -5.53406 Z87 -5.90597 0.00000 0.00000 -0.00384 -0.00459 -5.91056 X88 -7.40582 0.00000 0.00000 -0.00127 -0.00112 -7.40694 Y88 -3.92959 -0.00001 0.00000 -0.02120 -0.02122 -3.95081 Z88 -6.71985 0.00001 0.00000 0.00219 0.00141 -6.71843 X89 -6.89755 0.00000 0.00000 0.01277 0.01285 -6.88471 Y89 -7.22856 0.00000 0.00000 -0.01834 -0.01836 -7.24692 Z89 -6.92549 -0.00000 0.00000 -0.00823 -0.00909 -6.93459 X90 -6.94946 0.00000 0.00000 0.01011 0.00996 -6.93950 Y90 -5.72259 -0.00001 0.00000 -0.02747 -0.02761 -5.75020 Z90 -3.93962 -0.00001 0.00000 -0.00374 -0.00455 -3.94417 X91 -2.09414 -0.00000 0.00000 0.01576 0.01565 -2.07849 Y91 -7.35108 0.00000 0.00000 -0.00222 -0.00245 -7.35353 Z91 -4.93022 0.00000 0.00000 -0.01204 -0.01247 -4.94269 X92 -0.05574 -0.00001 0.00000 0.01442 0.01433 -0.04141 Y92 -7.08075 0.00000 0.00000 0.00662 0.00633 -7.07443 Z92 -5.03700 -0.00000 0.00000 -0.01469 -0.01493 -5.05193 X93 -2.61151 0.00001 0.00000 0.01976 0.01947 -2.59205 Y93 -7.59046 -0.00000 0.00000 -0.00760 -0.00790 -7.59836 Z93 -2.95171 -0.00001 0.00000 -0.01166 -0.01215 -2.96386 X94 -2.57983 0.00000 0.00000 0.02151 0.02145 -2.55838 Y94 -9.07702 0.00000 0.00000 -0.00264 -0.00283 -9.07985 Z94 -5.94814 0.00000 0.00000 -0.01406 -0.01460 -5.96273 X95 -2.73598 -0.00000 0.00000 0.00016 0.00048 -2.73549 Y95 -4.79211 -0.00000 0.00000 0.00203 0.00197 -4.79014 Z95 -8.89031 0.00000 0.00000 -0.00667 -0.00706 -8.89737 X96 -3.22971 0.00000 0.00000 0.00743 0.00780 -3.22192 Y96 -6.49899 -0.00000 0.00000 0.00137 0.00136 -6.49763 Z96 -9.93612 -0.00000 0.00000 -0.00901 -0.00951 -9.94563 X97 -3.70975 0.00000 0.00000 -0.00853 -0.00809 -3.71784 Y97 -3.19474 -0.00001 0.00000 -0.00128 -0.00129 -3.19602 Z97 -9.75156 0.00001 0.00000 -0.00293 -0.00335 -9.75491 X98 -0.70764 -0.00000 0.00000 -0.00152 -0.00117 -0.70881 Y98 -4.48433 0.00000 0.00000 0.01228 0.01217 -4.47216 Z98 -9.06345 0.00000 0.00000 -0.00822 -0.00842 -9.07187 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.083719 0.001800 NO RMS Displacement 0.017532 0.001200 NO Predicted change in Energy=-4.500030D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.163682D+01 0.416037D+01 0.138775D+02 x 0.130852D+01 0.332592D+01 0.110941D+02 y -0.979248D+00 -0.248900D+01 -0.830241D+01 z -0.895329D-01 -0.227570D+00 -0.759091D+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 0.571395D+03 0.846720D+02 0.942103D+02 aniso 0.580019D+02 0.859499D+01 0.956322D+01 xx 0.567572D+03 0.841055D+02 0.935800D+02 yx -0.101429D+02 -0.150302D+01 -0.167234D+01 yy 0.569494D+03 0.843903D+02 0.938969D+02 zx 0.314872D+02 0.466593D+01 0.519154D+01 zy 0.126170D+01 0.186965D+00 0.208027D+00 zz 0.577118D+03 0.855201D+02 0.951539D+02 ---------------------------------------------------------------------- Dipole orientation: 6 1.84052758 -1.15238790 -1.74363607 1 -0.16706027 -0.30345357 -0.30735149 8 3.80610587 0.03285921 -0.93973689 3 4.03389168 2.37791370 1.65021748 8 0.53664965 2.68484559 2.28330871 6 -0.74309048 0.65562163 2.03110766 8 5.37437370 5.80843265 1.00838410 8 5.73892148 1.08607183 4.71011570 6 6.57499412 7.08683029 3.07897018 1 7.91713949 8.46878556 2.32745510 1 7.58750371 5.67601772 4.17391583 6 3.46005620 7.51349546 0.10192501 1 4.34626584 8.90024249 -1.14883294 1 2.09704532 6.40347448 -0.95525757 6 6.84104870 -1.38810941 4.54455083 1 7.34058178 -1.70750256 2.57833518 1 8.54304171 -1.46073725 5.71867190 6 4.26847763 1.17845881 7.00231268 1 2.66452537 2.40546238 6.63003963 1 5.42566658 1.99278733 8.50471910 6 1.62504291 -3.82175953 -1.03951378 6 1.43544097 -5.97552510 -0.32764831 6 2.90797743 -1.54243463 -6.32259324 1 3.07015858 -3.58981457 -6.10613661 1 4.74484967 -0.72339008 -5.86808767 6 0.91919269 -0.51776475 -4.44374693 6 2.15243968 -0.88533396 -9.04390655 1 3.58240024 -1.62131590 -10.33948587 6 -0.42002963 -2.07926865 -9.64926780 1 -0.30123248 -4.13563676 -9.48806550 1 -0.96238795 -1.64752780 -11.59552913 6 -1.64482664 -1.71226802 -5.09038144 1 -3.08323540 -1.02617381 -3.78678436 1 -1.54219978 -3.75925083 -4.85711481 6 -2.41217962 -1.05484124 -7.80825530 1 -4.24505741 -1.91179004 -8.21988180 6 -2.59881435 1.82663193 -8.08528979 1 -3.18237872 2.31771868 -10.00539881 1 -4.03819262 2.56758415 -6.80143598 6 0.74844760 2.36298217 -4.77370386 1 2.57512063 3.20141298 -4.32655233 1 -0.61478430 3.13381117 -3.43289289 6 1.96741987 1.99551384 -9.32892702 1 3.80118328 2.86360709 -8.93966853 1 1.45851510 2.48227114 -11.27137622 6 -0.02471165 3.02261255 -7.48767664 1 -0.15221890 5.07487589 -7.67813374 6 -4.38196233 1.50033823 4.81505964 1 -3.58221986 0.14531904 6.15634631 1 -3.56634890 3.34483661 5.24564027 6 -7.26813503 1.58020259 5.07688359 1 -7.76003733 2.12244528 7.00794045 6 -3.62834748 0.73764068 2.09279014 6 -4.75902033 -1.88117465 1.54828891 1 -3.97935240 -3.25472307 2.87997847 1 -4.22017210 -2.51028543 -0.33745485 6 -8.37090872 -1.03645910 4.48620470 1 -10.42661609 -0.99989277 4.68844420 1 -7.64836990 -2.42920190 5.83054533 6 -7.64705199 -1.80051254 1.78368291 1 -8.42018210 -3.66736499 1.35928040 6 -8.71344072 0.14407378 -0.08891703 1 -8.22864889 -0.39805636 -2.02285370 1 -10.77527349 0.18640347 0.03441256 6 -8.34582218 3.52310465 3.21193465 1 -7.60443316 5.40297411 3.64161530 1 -10.40111313 3.61779400 3.39955632 6 -4.73861452 2.68786788 0.25719435 1 -3.92177276 4.54026178 0.64859792 1 -4.22384597 2.19580926 -1.67651161 6 -7.62591084 2.76858376 0.50574917 1 -8.38742320 4.15089195 -0.82567438 6 4.79097744 -3.14741725 5.52745764 6 3.50305720 -1.56617397 7.60763209 6 4.42095146 8.38166127 4.50978459 6 2.35553619 8.76513765 2.47062929 1 5.03551564 10.15087837 5.35952103 1 3.72895079 7.16242481 6.01486807 1 1.94485635 10.75314380 2.14030011 1 0.61680906 7.81978141 3.01889704 1 5.55206794 -4.92237977 6.23584906 1 3.47354253 -3.56774275 4.00594585 1 4.17375219 -2.10513955 9.47641769 1 1.46090523 -1.80291206 7.57946413 1 -0.03084897 -1.05633649 3.00691370 6 1.16806984 -8.58062919 0.57637841 6 -0.13332711 -10.18464711 -1.47257700 1 0.98491111 -10.20890483 -3.20192766 1 -0.35514063 -12.12466090 -0.81070238 1 -1.99701060 -9.42881584 -1.91648981 6 -0.45623685 -8.57682630 2.99344716 1 0.42620226 -7.44142362 4.46712147 1 -2.32662203 -7.80366612 2.61483605 1 -0.67304477 -10.50398941 3.69342073 6 3.79636792 -9.68067528 1.16602017 1 3.60888981 -11.61675012 1.84968640 1 4.97762336 -9.69604567 -0.52098151 1 4.74753914 -8.56678923 2.61287406 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.163682D+01 0.416037D+01 0.138775D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.163682D+01 0.416037D+01 0.138775D+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 0.571395D+03 0.846720D+02 0.942103D+02 aniso 0.580019D+02 0.859499D+01 0.956322D+01 xx 0.553512D+03 0.820220D+02 0.912617D+02 yx -0.154775D+02 -0.229353D+01 -0.255190D+01 yy 0.585353D+03 0.867404D+02 0.965117D+02 zx -0.224136D+02 -0.332135D+01 -0.369551D+01 zy 0.106985D+02 0.158535D+01 0.176394D+01 zz 0.575319D+03 0.852536D+02 0.948574D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-CX3-2-24\Freq\RB3LYP\def2TZVPP\C36H57Li1O4\RZEPA\08-Oct-2021\ 0\\# freq b3lyp empiricaldispersion=gd3bj scrf=(cpcm,solvent=tetrahydr ofuran) def2tzvpp integral=(acc2e=14,grid=superfinegrid,noxctest)\\Tit le Card Required\\0,1\C,-0.730664,0.665865,-1.092978\H,-0.239904,-0.04 7204,-0.0165\O,0.263683,1.32734,-1.572531\Li,2.026236,1.339466,-1.0014 46\O,1.776748,0.303628,0.556873\C,0.907394,-0.626397,0.463127\O,2.9029 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THE DIFFICULTY IN SCIENCE IS OFTEN NOT SO MUCH HOW TO MAKE A DISCOVERY BUT RATHER TO KNOW ONE HAS MADE IT. -- J. D. BERNAL Job cpu time: 55 days 5 hours 33 minutes 2.0 seconds. Elapsed time: 1 days 17 hours 48 minutes 42.2 seconds. File lengths (MBytes): RWF= 23000 Int= 0 D2E= 0 Chk= 312 Scr= 16 Normal termination of Gaussian 16 at Fri Oct 8 15:02:27 2021.