Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10005464/Gau-24349.inp" -scrdir="/home/scan-user-1/run/10005464/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 24350. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 20-Nov-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.835521.cx1b/rwf ----------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ----------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- N(C4H9)4+ Frequency ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N -0.35656 -0.01663 -0.26102 C -0.42596 -1.46934 -0.75445 C 0.86745 -2.27838 -0.83884 H -0.89178 -1.40887 -1.74245 H -1.1253 -1.97506 -0.08854 C 0.58241 -3.64569 -1.49013 H 1.63042 -1.76008 -1.4287 H 1.28248 -2.44612 0.15945 C 1.83376 -4.52463 -1.56908 H -0.19733 -4.16623 -0.91936 H 0.17654 -3.48988 -2.49784 H 1.60304 -5.48449 -2.03822 H 2.62068 -4.04591 -2.16124 H 2.24012 -4.73069 -0.5734 C 0.5527 0.78137 -1.19947 C 0.58382 2.29812 -1.00133 H 0.21386 0.5392 -2.21065 H 1.55263 0.36759 -1.07913 C 1.70735 2.92256 -1.84941 H -0.36923 2.74816 -1.29657 H 0.74575 2.55401 0.05222 C 1.74602 4.44891 -1.73467 H 2.67297 2.50346 -1.53831 H 1.57094 2.6361 -2.90012 H 2.55503 4.86236 -2.3423 H 0.80888 4.89845 -2.07898 H 1.91118 4.76735 -0.69998 C -1.77565 0.56915 -0.36044 C -2.87933 -0.12768 0.43593 H -2.0188 0.57345 -1.42687 H -1.68972 1.60532 -0.03304 C -4.19302 0.66919 0.31962 H -3.05392 -1.14325 0.06689 H -2.60734 -0.20848 1.49411 C -5.34665 0.00275 1.07439 H -4.03743 1.68483 0.70532 H -4.46009 0.77764 -0.73937 H -6.26295 0.5906 0.97698 H -5.55201 -0.99968 0.68467 H -5.12348 -0.09066 2.14235 C 0.10502 0.06598 1.2048 C 1.60844 0.08965 1.49001 H -0.36134 -0.78375 1.70708 H -0.34835 0.97307 1.61008 C 1.8501 0.06502 3.01124 H 2.1194 -0.76198 1.03418 H 2.06452 0.99493 1.07651 C 3.33828 0.1358 3.36524 H 1.32064 0.90522 3.47884 H 1.41341 -0.8488 3.43409 H 3.47969 0.11301 4.44883 H 3.89022 -0.70905 2.94018 H 3.79419 1.05792 2.98997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C16H36N(1+) Framework group C1[X(C16H36N)] Deg. of freedom 153 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 7 0 0.356555 0.016633 -0.261015 2 6 0 0.425961 1.469335 -0.754450 3 6 0 -0.867450 2.278377 -0.838840 4 1 0 0.891781 1.408867 -1.742454 5 1 0 1.125295 1.975059 -0.088544 6 6 0 -0.582407 3.645692 -1.490129 7 1 0 -1.630418 1.760075 -1.428697 8 1 0 -1.282483 2.446120 0.159453 9 6 0 -1.833762 4.524634 -1.569077 10 1 0 0.197326 4.166228 -0.919364 11 1 0 -0.176538 3.489882 -2.497842 12 1 0 -1.603039 5.484493 -2.038220 13 1 0 -2.620676 4.045906 -2.161241 14 1 0 -2.240124 4.730692 -0.573396 15 6 0 -0.552697 -0.781369 -1.199467 16 6 0 -0.583823 -2.298116 -1.001329 17 1 0 -0.213860 -0.539197 -2.210652 18 1 0 -1.552633 -0.367593 -1.079135 19 6 0 -1.707345 -2.922558 -1.849409 20 1 0 0.369232 -2.748164 -1.296569 21 1 0 -0.745747 -2.554013 0.052221 22 6 0 -1.746014 -4.448913 -1.734674 23 1 0 -2.672964 -2.503461 -1.538308 24 1 0 -1.570939 -2.636100 -2.900118 25 1 0 -2.555029 -4.862359 -2.342301 26 1 0 -0.808875 -4.898447 -2.078984 27 1 0 -1.911179 -4.767353 -0.699978 28 6 0 1.775654 -0.569151 -0.360443 29 6 0 2.879326 0.127683 0.435925 30 1 0 2.018799 -0.573446 -1.426866 31 1 0 1.689722 -1.605323 -0.033042 32 6 0 4.193023 -0.669192 0.319621 33 1 0 3.053923 1.143250 0.066886 34 1 0 2.607341 0.208477 1.494110 35 6 0 5.346648 -0.002752 1.074389 36 1 0 4.037433 -1.684829 0.705315 37 1 0 4.460095 -0.777640 -0.739374 38 1 0 6.262945 -0.590600 0.976977 39 1 0 5.552007 0.999681 0.684673 40 1 0 5.123480 0.090662 2.142354 41 6 0 -0.105017 -0.065982 1.204799 42 6 0 -1.608443 -0.089654 1.490011 43 1 0 0.361341 0.783751 1.707081 44 1 0 0.348345 -0.973069 1.610082 45 6 0 -1.850101 -0.065022 3.011238 46 1 0 -2.119401 0.761974 1.034178 47 1 0 -2.064522 -0.994930 1.076512 48 6 0 -3.338284 -0.135796 3.365243 49 1 0 -1.320640 -0.905221 3.478835 50 1 0 -1.413407 0.848798 3.434093 51 1 0 -3.479691 -0.113014 4.448825 52 1 0 -3.890215 0.709052 2.940176 53 1 0 -3.794193 -1.057920 2.989972 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2870541 0.2648019 0.2077221 Standard basis: 6-31G(d,p) (6D, 7F) There are 435 symmetry adapted cartesian basis functions of A symmetry. There are 435 symmetry adapted basis functions of A symmetry. 435 basis functions, 728 primitive gaussians, 435 cartesian basis functions 69 alpha electrons 69 beta electrons nuclear repulsion energy 1343.9886665232 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 435 RedAO= T EigKep= 2.46D-03 NBF= 435 NBsUse= 435 1.00D-06 EigRej= -1.00D+00 NBFU= 435 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -685.986499419 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 435 NBasis= 435 NAE= 69 NBE= 69 NFC= 0 NFV= 0 NROrb= 435 NOA= 69 NOB= 69 NVA= 366 NVB= 366 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 54 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.53D-14 1.00D-09 XBig12= 1.06D+02 1.34D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.53D-14 1.00D-09 XBig12= 8.93D+00 3.22D-01. 159 vectors produced by pass 2 Test12= 2.53D-14 1.00D-09 XBig12= 3.38D-02 1.39D-02. 159 vectors produced by pass 3 Test12= 2.53D-14 1.00D-09 XBig12= 4.21D-05 4.31D-04. 159 vectors produced by pass 4 Test12= 2.53D-14 1.00D-09 XBig12= 3.93D-08 1.35D-05. 54 vectors produced by pass 5 Test12= 2.53D-14 1.00D-09 XBig12= 2.59D-11 2.98D-07. 3 vectors produced by pass 6 Test12= 2.53D-14 1.00D-09 XBig12= 1.49D-14 7.46D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 852 with 162 vectors. Isotropic polarizability for W= 0.000000 180.45 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.59704 -10.37888 -10.37854 -10.37845 -10.37731 Alpha occ. eigenvalues -- -10.32405 -10.32385 -10.32348 -10.32278 -10.30282 Alpha occ. eigenvalues -- -10.30280 -10.30252 -10.30247 -10.27643 -10.27607 Alpha occ. eigenvalues -- -10.27592 -10.27551 -1.14021 -0.94106 -0.93991 Alpha occ. eigenvalues -- -0.93717 -0.91484 -0.86573 -0.86250 -0.86107 Alpha occ. eigenvalues -- -0.82311 -0.78349 -0.77577 -0.77293 -0.72043 Alpha occ. eigenvalues -- -0.71030 -0.70835 -0.70426 -0.70293 -0.65180 Alpha occ. eigenvalues -- -0.64819 -0.63553 -0.61473 -0.61210 -0.59098 Alpha occ. eigenvalues -- -0.58912 -0.55539 -0.55434 -0.54215 -0.54035 Alpha occ. eigenvalues -- -0.53935 -0.53883 -0.53742 -0.53447 -0.52327 Alpha occ. eigenvalues -- -0.50913 -0.50762 -0.50391 -0.49033 -0.48857 Alpha occ. eigenvalues -- -0.48525 -0.47826 -0.46427 -0.46225 -0.45904 Alpha occ. eigenvalues -- -0.45777 -0.45337 -0.44960 -0.44874 -0.44793 Alpha occ. eigenvalues -- -0.44533 -0.44490 -0.44425 -0.44242 Alpha virt. eigenvalues -- -0.07696 -0.06274 -0.04937 -0.04696 -0.04314 Alpha virt. eigenvalues -- -0.03258 -0.02245 -0.01877 -0.01537 -0.01362 Alpha virt. eigenvalues -- -0.00065 0.00324 0.00620 0.01521 0.02413 Alpha virt. eigenvalues -- 0.03021 0.03578 0.03858 0.04046 0.04455 Alpha virt. eigenvalues -- 0.04809 0.04965 0.05793 0.06413 0.06672 Alpha virt. eigenvalues -- 0.06954 0.07162 0.07444 0.07922 0.08341 Alpha virt. eigenvalues -- 0.08461 0.08652 0.08829 0.08841 0.09002 Alpha virt. eigenvalues -- 0.09442 0.09558 0.10196 0.10634 0.10987 Alpha virt. eigenvalues -- 0.11564 0.12513 0.13111 0.13699 0.13750 Alpha virt. eigenvalues -- 0.13992 0.14612 0.15288 0.16219 0.16871 Alpha virt. eigenvalues -- 0.17384 0.17627 0.34078 0.34678 0.35438 Alpha virt. eigenvalues -- 0.35913 0.36365 0.38206 0.38972 0.39531 Alpha virt. eigenvalues -- 0.40060 0.41812 0.42480 0.43051 0.43330 Alpha virt. eigenvalues -- 0.43666 0.44360 0.44941 0.45972 0.46247 Alpha virt. eigenvalues -- 0.47074 0.47486 0.49305 0.50375 0.50881 Alpha virt. eigenvalues -- 0.51510 0.51849 0.52312 0.52893 0.53592 Alpha virt. eigenvalues -- 0.54518 0.55484 0.57769 0.58214 0.59086 Alpha virt. eigenvalues -- 0.59725 0.60975 0.62102 0.64025 0.64815 Alpha virt. eigenvalues -- 0.65595 0.66245 0.68195 0.68906 0.69382 Alpha virt. eigenvalues -- 0.70010 0.70197 0.70743 0.71146 0.72663 Alpha virt. eigenvalues -- 0.73460 0.74667 0.74727 0.75031 0.75913 Alpha virt. eigenvalues -- 0.76527 0.76621 0.77248 0.78021 0.78357 Alpha virt. eigenvalues -- 0.78427 0.78506 0.78998 0.80074 0.80535 Alpha virt. eigenvalues -- 0.81045 0.81224 0.81526 0.81737 0.82306 Alpha virt. eigenvalues -- 0.82596 0.83232 0.83579 0.84111 0.84185 Alpha virt. eigenvalues -- 0.84869 0.85107 0.85996 0.86599 0.87700 Alpha virt. eigenvalues -- 0.88750 0.89069 0.89706 0.91814 0.92625 Alpha virt. eigenvalues -- 0.95749 0.97647 0.98558 1.01974 1.03344 Alpha virt. eigenvalues -- 1.06921 1.07812 1.10634 1.11472 1.12106 Alpha virt. eigenvalues -- 1.19152 1.19683 1.21800 1.22709 1.24037 Alpha virt. eigenvalues -- 1.25335 1.25885 1.27177 1.30146 1.33401 Alpha virt. eigenvalues -- 1.34023 1.35736 1.37830 1.38585 1.39934 Alpha virt. eigenvalues -- 1.42389 1.42908 1.43334 1.46445 1.47362 Alpha virt. eigenvalues -- 1.48212 1.50807 1.52715 1.54697 1.55277 Alpha virt. eigenvalues -- 1.55867 1.56676 1.57129 1.57526 1.57821 Alpha virt. eigenvalues -- 1.58253 1.59599 1.62666 1.63713 1.66362 Alpha virt. eigenvalues -- 1.67653 1.68389 1.69704 1.70864 1.72674 Alpha virt. eigenvalues -- 1.73043 1.73586 1.74052 1.75838 1.76410 Alpha virt. eigenvalues -- 1.77194 1.77708 1.78089 1.78697 1.79945 Alpha virt. eigenvalues -- 1.80099 1.81493 1.81874 1.82143 1.82816 Alpha virt. eigenvalues -- 1.84491 1.93591 1.94068 1.94178 1.94541 Alpha virt. eigenvalues -- 1.94977 1.95671 1.95712 1.95729 1.95886 Alpha virt. eigenvalues -- 1.96061 1.96739 1.97089 1.97421 1.98048 Alpha virt. eigenvalues -- 1.98686 1.99753 2.00098 2.00706 2.01916 Alpha virt. eigenvalues -- 2.01994 2.02443 2.03499 2.03719 2.04152 Alpha virt. eigenvalues -- 2.05745 2.06696 2.08288 2.09716 2.09884 Alpha virt. eigenvalues -- 2.10837 2.11337 2.11758 2.13919 2.14184 Alpha virt. eigenvalues -- 2.14272 2.14918 2.17579 2.18315 2.18697 Alpha virt. eigenvalues -- 2.19037 2.19455 2.20625 2.20903 2.21078 Alpha virt. eigenvalues -- 2.22356 2.24246 2.26090 2.26722 2.27774 Alpha virt. eigenvalues -- 2.29227 2.29949 2.30539 2.31174 2.32709 Alpha virt. eigenvalues -- 2.34018 2.34767 2.36576 2.37027 2.38169 Alpha virt. eigenvalues -- 2.40597 2.41590 2.43352 2.43936 2.44406 Alpha virt. eigenvalues -- 2.47346 2.50329 2.51820 2.53068 2.54034 Alpha virt. eigenvalues -- 2.54933 2.55496 2.57385 2.58959 2.59953 Alpha virt. eigenvalues -- 2.61187 2.61568 2.62479 2.62648 2.62795 Alpha virt. eigenvalues -- 2.63295 2.64007 2.65250 2.66031 2.66448 Alpha virt. eigenvalues -- 2.67645 2.69363 2.70027 2.70758 2.71735 Alpha virt. eigenvalues -- 2.72640 2.72896 2.74060 2.74221 2.75235 Alpha virt. eigenvalues -- 2.76154 2.76986 2.77681 2.78201 2.78818 Alpha virt. eigenvalues -- 2.79111 2.79165 2.79381 2.79770 2.80016 Alpha virt. eigenvalues -- 2.80325 2.81402 2.82476 2.82578 2.83201 Alpha virt. eigenvalues -- 2.84071 2.84565 2.86414 3.07180 3.07938 Alpha virt. eigenvalues -- 3.08223 3.08233 3.11693 3.14075 3.14868 Alpha virt. eigenvalues -- 3.16067 3.16441 3.17895 3.18177 3.18604 Alpha virt. eigenvalues -- 3.19985 3.20787 3.21544 3.22351 3.24663 Alpha virt. eigenvalues -- 3.26740 3.27218 3.27706 3.32539 3.33462 Alpha virt. eigenvalues -- 3.34886 3.35414 3.37646 3.37773 3.37791 Alpha virt. eigenvalues -- 3.37907 3.41009 3.42670 3.42794 3.43196 Alpha virt. eigenvalues -- 3.45262 3.45465 3.45681 3.46709 4.05651 Alpha virt. eigenvalues -- 4.16923 4.17290 4.17809 4.23048 4.33312 Alpha virt. eigenvalues -- 4.33795 4.34408 4.34735 4.44682 4.46872 Alpha virt. eigenvalues -- 4.47173 4.48319 4.57427 4.58930 4.63423 Alpha virt. eigenvalues -- 4.64219 Condensed to atoms (all electrons): Mulliken charges: 1 1 N -0.452426 2 C -0.060327 3 C -0.211053 4 H 0.145782 5 H 0.153149 6 C -0.194174 7 H 0.124921 8 H 0.128762 9 C -0.325406 10 H 0.115209 11 H 0.115265 12 H 0.134240 13 H 0.118197 14 H 0.117873 15 C -0.054056 16 C -0.213534 17 H 0.147045 18 H 0.155266 19 C -0.196118 20 H 0.128245 21 H 0.121358 22 C -0.325008 23 H 0.113800 24 H 0.117406 25 H 0.134016 26 H 0.119619 27 H 0.116563 28 C -0.062312 29 C -0.215274 30 H 0.147728 31 H 0.154964 32 C -0.194168 33 H 0.128537 34 H 0.125717 35 C -0.325355 36 H 0.114509 37 H 0.116369 38 H 0.134120 39 H 0.118962 40 H 0.117942 41 C -0.054817 42 C -0.214561 43 H 0.151132 44 H 0.150432 45 C -0.194861 46 H 0.127068 47 H 0.125714 48 C -0.325432 49 H 0.114698 50 H 0.114581 51 H 0.134107 52 H 0.117668 53 H 0.117917 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.452426 2 C 0.238604 3 C 0.042631 6 C 0.036300 9 C 0.044904 15 C 0.248254 16 C 0.036070 19 C 0.035087 22 C 0.045191 28 C 0.240379 29 C 0.038980 32 C 0.036710 35 C 0.045670 41 C 0.246747 42 C 0.038221 45 C 0.034417 48 C 0.044260 APT charges: 1 1 N -0.531141 2 C 0.277515 3 C 0.024497 4 H 0.000662 5 H 0.007854 6 C 0.149704 7 H -0.012834 8 H -0.016969 9 C 0.072207 10 H -0.038720 11 H -0.041442 12 H -0.009885 13 H -0.012283 14 H -0.012366 15 C 0.250282 16 C 0.032064 17 H 0.001796 18 H 0.013734 19 C 0.148931 20 H -0.019359 21 H -0.017090 22 C 0.074552 23 H -0.041455 24 H -0.035732 25 H -0.009782 26 H -0.011588 27 H -0.013887 28 C 0.280668 29 C 0.021191 30 H -0.004295 31 H 0.006193 32 C 0.152701 33 H -0.016946 34 H -0.011381 35 C 0.073671 36 H -0.041012 37 H -0.037373 38 H -0.010622 39 H -0.011983 40 H -0.013050 41 C 0.256356 42 C 0.038365 43 H 0.011708 44 H 0.006375 45 C 0.143830 46 H -0.010434 47 H -0.025291 48 C 0.074539 49 H -0.037767 50 H -0.039540 51 H -0.009556 52 H -0.012842 53 H -0.012770 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.531141 2 C 0.286031 3 C -0.005306 6 C 0.069542 9 C 0.037674 15 C 0.265812 16 C -0.004385 19 C 0.071743 22 C 0.039295 28 C 0.282566 29 C -0.007136 32 C 0.074316 35 C 0.038017 41 C 0.274439 42 C 0.002639 45 C 0.066524 48 C 0.039371 Electronic spatial extent (au): = 6738.0358 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0062 Y= 0.0585 Z= -0.6843 Tot= 1.2183 Quadrupole moment (field-independent basis, Debye-Ang): XX= -89.5123 YY= -91.2956 ZZ= -97.1459 XY= 0.0369 XZ= -0.4717 YZ= -0.0501 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1389 YY= 1.3557 ZZ= -4.4946 XY= 0.0369 XZ= -0.4717 YZ= -0.0501 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 48.9203 YYY= 12.1587 ZZZ= 8.7920 XYY= -18.9709 XXY= -8.5290 XXZ= 11.8176 XZZ= -15.2106 YZZ= -2.1752 YYZ= -26.8608 XYZ= -2.7843 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3456.5545 YYYY= -3096.5936 ZZZZ= -1785.7836 XXXY= -18.2631 XXXZ= 17.7635 YYYX= 5.8670 YYYZ= -13.4950 ZZZX= -45.5038 ZZZY= 3.0983 XXYY= -1144.1537 XXZZ= -887.3971 YYZZ= -822.1199 XXYZ= 5.2179 YYXZ= 40.1230 ZZXY= 7.4504 N-N= 1.343988666523D+03 E-N=-4.252763546547D+03 KE= 6.790290104090D+02 Exact polarizability: 189.638 0.088 184.564 -0.648 0.115 167.137 Approx polarizability: 240.074 0.105 239.855 -0.883 -0.115 237.811 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 --- -3.3879 -0.0010 -0.0007 0.0006 2.9807 4.1293 Low frequencies --- 35.3771 40.8237 46.9011 Diagonal vibrational polarizability: 7.7051967 7.6130952 15.1499214 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 -- 35.3733 40.8234 46.8999 Red. masses -- 2.7088 3.2607 2.8268 Frc consts -- 0.0020 0.0032 0.0037 IR Inten -- 0.3746 0.1839 0.2090 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.00 -0.06 0.02 0.03 -0.03 -0.01 -0.03 0.04 2 6 0.00 -0.01 -0.08 0.02 0.03 -0.03 0.01 -0.02 0.05 3 6 0.01 0.01 0.06 0.02 0.03 -0.05 0.03 -0.01 0.00 4 1 -0.10 -0.03 -0.13 0.04 0.03 -0.02 0.06 -0.02 0.07 5 1 0.08 -0.02 -0.16 0.01 0.03 -0.02 -0.01 -0.03 0.08 6 6 -0.04 0.01 0.03 0.03 0.04 -0.02 0.09 0.01 0.08 7 1 -0.07 0.03 0.15 0.04 0.03 -0.08 0.06 0.02 -0.08 8 1 0.13 0.03 0.11 -0.01 0.01 -0.06 -0.04 -0.05 -0.03 9 6 -0.02 0.06 0.24 0.03 0.03 -0.06 0.12 0.05 0.04 10 1 0.07 -0.03 -0.09 0.01 0.04 0.02 0.07 -0.03 0.15 11 1 -0.21 0.00 -0.04 0.07 0.05 -0.01 0.16 0.05 0.10 12 1 -0.06 0.05 0.21 0.04 0.04 -0.04 0.18 0.06 0.10 13 1 -0.14 0.10 0.37 0.06 0.03 -0.10 0.15 0.10 -0.04 14 1 0.16 0.07 0.31 -0.02 0.01 -0.07 0.06 0.01 0.02 15 6 0.02 -0.03 -0.04 0.03 0.03 -0.03 0.00 -0.02 0.03 16 6 0.03 -0.03 0.00 0.00 0.03 0.01 -0.01 -0.02 0.03 17 1 0.03 -0.06 -0.05 0.04 0.01 -0.03 0.01 -0.02 0.03 18 1 0.02 -0.03 -0.06 0.03 0.05 -0.05 0.00 -0.01 0.01 19 6 0.00 -0.06 0.06 -0.08 0.04 0.11 0.01 -0.02 0.02 20 1 0.02 -0.03 -0.02 -0.03 0.00 -0.05 0.00 -0.02 0.04 21 1 0.07 0.00 0.01 0.07 0.06 0.02 -0.02 -0.01 0.03 22 6 0.01 -0.06 0.12 -0.15 0.05 0.20 0.00 -0.02 0.04 23 1 0.01 -0.05 0.08 -0.04 0.10 0.14 0.00 -0.02 0.00 24 1 -0.04 -0.10 0.04 -0.13 -0.03 0.08 0.02 -0.04 0.02 25 1 -0.01 -0.08 0.16 -0.20 0.05 0.28 0.01 -0.03 0.03 26 1 0.00 -0.07 0.10 -0.19 -0.02 0.18 0.00 -0.03 0.07 27 1 0.05 -0.02 0.14 -0.10 0.12 0.23 -0.02 -0.01 0.04 28 6 0.02 0.00 -0.04 0.02 0.03 -0.02 -0.01 -0.04 0.05 29 6 0.01 0.00 -0.02 0.01 0.02 0.01 0.01 0.02 -0.03 30 1 0.03 0.01 -0.04 0.04 0.06 -0.02 -0.04 -0.11 0.05 31 1 0.02 0.00 -0.05 0.02 0.03 -0.05 -0.01 -0.02 0.12 32 6 0.00 -0.01 0.01 0.02 0.03 0.01 0.01 0.02 -0.02 33 1 0.02 0.00 -0.01 0.01 0.03 0.04 -0.01 -0.01 -0.11 34 1 -0.02 0.00 -0.03 -0.01 -0.01 0.01 0.04 0.10 -0.03 35 6 -0.01 -0.02 0.04 -0.01 0.01 0.06 0.06 0.15 -0.22 36 1 -0.01 -0.01 0.00 0.01 0.02 -0.03 0.05 0.07 0.14 37 1 0.03 -0.01 0.01 0.04 0.07 0.01 -0.08 -0.13 -0.03 38 1 -0.01 -0.03 0.06 0.00 0.02 0.06 0.06 0.14 -0.20 39 1 0.01 -0.02 0.05 -0.01 0.03 0.11 0.02 0.09 -0.40 40 1 -0.04 -0.03 0.04 -0.03 -0.03 0.06 0.15 0.32 -0.22 41 6 0.01 0.03 -0.06 0.01 0.02 -0.03 -0.04 -0.02 0.03 42 6 0.00 -0.02 -0.08 0.01 -0.01 -0.04 -0.05 -0.02 -0.01 43 1 -0.03 0.06 -0.08 -0.01 0.03 -0.03 -0.05 -0.02 0.04 44 1 0.03 0.06 -0.02 0.03 0.03 -0.03 -0.05 -0.02 0.04 45 6 -0.03 0.09 -0.08 0.01 -0.15 -0.04 -0.10 -0.02 -0.02 46 1 -0.03 -0.08 -0.15 0.01 0.03 0.03 -0.03 -0.02 -0.03 47 1 0.05 -0.07 -0.02 0.02 0.03 -0.12 -0.03 -0.02 -0.02 48 6 -0.03 0.04 -0.11 0.01 -0.24 -0.05 -0.12 -0.02 -0.08 49 1 0.01 0.15 -0.01 0.03 -0.18 -0.12 -0.12 -0.01 0.01 50 1 -0.08 0.14 -0.15 -0.03 -0.18 0.05 -0.13 -0.01 0.00 51 1 -0.05 0.12 -0.11 0.00 -0.35 -0.05 -0.17 -0.02 -0.09 52 1 -0.06 -0.02 -0.19 -0.02 -0.23 0.02 -0.11 -0.02 -0.11 53 1 0.02 -0.01 -0.04 0.05 -0.23 -0.14 -0.10 -0.02 -0.10 4 5 6 A A A Frequencies -- 56.5195 61.9627 66.5494 Red. masses -- 1.8229 1.7258 2.5821 Frc consts -- 0.0034 0.0039 0.0067 IR Inten -- 0.1206 0.1035 0.2970 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 -0.02 0.02 0.00 -0.02 -0.01 -0.05 -0.01 -0.03 2 6 0.00 -0.01 0.04 0.00 -0.02 -0.02 -0.04 -0.01 -0.04 3 6 0.00 -0.01 0.04 0.01 0.00 0.02 -0.02 0.01 -0.09 4 1 0.01 0.01 0.04 -0.04 -0.04 -0.04 -0.01 -0.02 -0.03 5 1 -0.01 -0.01 0.05 0.03 -0.03 -0.05 -0.06 -0.01 -0.03 6 6 -0.01 -0.03 0.00 0.00 -0.05 -0.09 0.08 0.05 0.04 7 1 -0.01 -0.03 0.06 -0.05 -0.01 0.12 0.02 0.06 -0.19 8 1 0.01 0.01 0.04 0.09 0.07 0.05 -0.11 -0.05 -0.12 9 6 -0.02 -0.03 0.00 0.04 0.03 0.06 0.14 0.13 0.02 10 1 -0.01 -0.01 -0.03 0.11 -0.07 -0.23 0.07 -0.04 0.13 11 1 -0.03 -0.05 0.00 -0.16 -0.12 -0.14 0.15 0.11 0.05 12 1 -0.03 -0.05 -0.03 0.03 -0.02 -0.04 0.24 0.16 0.13 13 1 -0.03 -0.05 0.02 -0.09 0.04 0.21 0.15 0.23 -0.07 14 1 0.00 -0.01 0.00 0.22 0.12 0.11 0.08 0.07 0.01 15 6 0.03 -0.01 0.00 0.00 -0.02 -0.01 -0.05 -0.02 -0.01 16 6 0.00 -0.01 0.01 -0.04 -0.02 0.02 -0.02 -0.02 0.01 17 1 0.06 -0.02 0.01 0.04 -0.06 -0.01 -0.06 -0.03 -0.02 18 1 0.03 0.00 -0.03 0.01 0.00 -0.05 -0.06 -0.03 -0.01 19 6 0.00 0.01 -0.01 0.03 -0.01 -0.08 0.02 -0.09 0.01 20 1 0.00 -0.03 0.02 -0.02 -0.05 0.12 0.00 0.00 0.04 21 1 -0.02 0.00 0.00 -0.15 0.01 0.01 -0.03 -0.01 0.01 22 6 -0.06 0.02 0.03 -0.07 0.00 0.00 0.11 -0.09 0.03 23 1 0.01 0.06 -0.04 0.01 0.06 -0.22 -0.01 -0.14 -0.01 24 1 0.04 -0.02 -0.01 0.17 -0.07 -0.08 0.02 -0.10 0.00 25 1 -0.06 0.03 0.01 -0.01 0.01 -0.09 0.15 -0.15 0.02 26 1 -0.07 -0.03 0.07 -0.05 -0.07 0.15 0.15 -0.04 0.04 27 1 -0.11 0.05 0.03 -0.23 0.07 -0.01 0.13 -0.09 0.03 28 6 0.02 0.00 0.02 0.00 -0.01 0.00 -0.04 0.00 -0.03 29 6 0.00 -0.05 0.09 -0.01 0.02 -0.01 -0.06 -0.01 0.01 30 1 0.05 0.08 0.02 0.01 -0.03 0.00 -0.03 0.03 -0.02 31 1 0.03 -0.02 -0.06 0.01 0.00 0.02 -0.04 0.00 -0.05 32 6 0.07 0.09 -0.13 0.00 0.02 0.06 -0.02 0.07 -0.08 33 1 -0.09 0.04 0.27 0.00 0.00 -0.06 -0.11 0.03 0.09 34 1 0.05 -0.27 0.11 -0.03 0.08 -0.02 -0.05 -0.11 0.02 35 6 0.03 0.01 -0.01 -0.02 0.10 0.02 -0.08 0.01 0.06 36 1 0.17 -0.01 -0.37 0.00 0.05 0.15 0.01 0.00 -0.24 37 1 0.05 0.36 -0.17 0.01 -0.06 0.08 0.01 0.24 -0.09 38 1 0.09 0.13 -0.19 -0.01 0.10 0.09 -0.04 0.08 -0.02 39 1 -0.08 0.13 0.23 -0.02 0.06 -0.07 -0.13 0.08 0.24 40 1 0.06 -0.28 0.02 -0.03 0.20 0.01 -0.11 -0.19 0.07 41 6 0.00 -0.05 0.01 0.00 -0.02 -0.01 -0.03 0.00 -0.02 42 6 0.00 0.00 -0.01 0.00 0.04 0.00 -0.03 0.02 0.01 43 1 0.03 -0.08 0.04 0.04 -0.05 0.00 -0.01 -0.01 -0.03 44 1 -0.03 -0.08 -0.01 -0.04 -0.05 -0.03 -0.04 -0.01 -0.03 45 6 -0.03 -0.03 -0.01 0.03 -0.10 0.01 0.03 -0.03 0.02 46 1 0.04 0.02 0.00 0.05 0.11 0.09 -0.02 0.05 0.06 47 1 -0.03 0.02 -0.04 -0.06 0.11 -0.08 -0.06 0.04 -0.01 48 6 -0.05 0.09 -0.06 0.03 0.03 0.03 0.04 0.00 0.08 49 1 -0.12 -0.08 -0.02 -0.05 -0.21 -0.09 0.02 -0.07 -0.03 50 1 0.03 -0.07 0.02 0.15 -0.20 0.10 0.08 -0.07 0.04 51 1 -0.08 0.07 -0.06 0.06 -0.09 0.04 0.09 -0.04 0.09 52 1 0.04 0.16 -0.04 0.13 0.16 0.16 0.05 0.04 0.15 53 1 -0.12 0.15 -0.10 -0.09 0.14 -0.07 -0.01 0.04 0.06 7 8 9 A A A Frequencies -- 66.8283 72.9502 78.8412 Red. masses -- 2.3427 1.9425 1.6276 Frc consts -- 0.0062 0.0061 0.0060 IR Inten -- 0.2017 0.0324 0.0167 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 0.04 0.03 0.00 0.02 -0.01 0.00 -0.01 0.00 2 6 -0.01 0.03 0.01 0.00 0.03 0.02 0.00 -0.01 0.01 3 6 0.01 0.06 0.06 -0.02 0.01 0.00 0.01 0.00 0.01 4 1 -0.06 0.00 -0.01 0.02 0.06 0.03 0.00 -0.01 0.00 5 1 0.04 0.03 -0.03 -0.03 0.03 0.05 0.00 -0.01 0.01 6 6 -0.02 -0.02 -0.13 -0.03 0.05 0.07 0.01 -0.03 -0.04 7 1 -0.07 0.02 0.20 0.02 0.02 -0.06 -0.01 -0.01 0.04 8 1 0.12 0.18 0.09 -0.06 -0.04 -0.02 0.03 0.03 0.01 9 6 0.02 0.05 -0.02 -0.07 -0.02 -0.01 0.03 0.01 0.00 10 1 0.11 -0.01 -0.32 -0.11 0.07 0.16 0.05 -0.04 -0.10 11 1 -0.19 -0.16 -0.18 0.07 0.11 0.10 -0.05 -0.07 -0.06 12 1 0.00 -0.03 -0.19 -0.08 0.02 0.07 0.03 -0.02 -0.05 13 1 -0.11 0.02 0.18 0.01 -0.03 -0.11 -0.02 0.01 0.07 14 1 0.21 0.20 0.02 -0.18 -0.09 -0.04 0.10 0.06 0.02 15 6 -0.02 0.03 0.04 0.01 0.02 -0.02 0.00 0.00 0.00 16 6 0.00 0.03 0.05 0.03 0.02 -0.01 0.02 -0.01 -0.03 17 1 -0.01 0.02 0.04 0.01 0.03 -0.02 -0.03 0.02 0.00 18 1 -0.02 0.02 0.03 0.00 0.02 -0.03 -0.01 -0.02 0.03 19 6 0.04 -0.01 0.03 0.04 -0.02 0.01 -0.11 0.02 0.13 20 1 0.02 0.05 0.08 0.04 0.04 0.00 -0.02 0.01 -0.19 21 1 -0.02 0.04 0.05 0.04 0.04 0.00 0.18 -0.04 -0.01 22 6 0.13 -0.01 0.00 0.07 -0.02 0.09 0.03 0.00 -0.08 23 1 0.02 -0.07 0.03 0.03 -0.02 -0.01 -0.07 -0.09 0.40 24 1 0.04 0.02 0.04 0.04 -0.07 0.00 -0.36 0.17 0.14 25 1 0.16 -0.05 -0.02 0.08 -0.06 0.10 -0.10 0.03 0.08 26 1 0.16 0.05 -0.01 0.08 -0.02 0.12 -0.02 0.12 -0.40 27 1 0.15 -0.05 -0.01 0.07 0.03 0.10 0.33 -0.16 -0.08 28 6 -0.02 0.02 0.03 0.00 0.03 -0.02 0.00 -0.01 -0.01 29 6 0.00 -0.01 0.03 0.02 0.02 -0.04 -0.01 0.00 0.00 30 1 -0.03 0.02 0.03 -0.01 0.02 -0.03 0.00 0.00 -0.01 31 1 -0.04 0.02 0.03 0.00 0.03 -0.02 0.01 -0.01 -0.02 32 6 -0.02 -0.04 -0.06 -0.03 -0.06 0.02 0.01 0.02 0.02 33 1 0.01 0.00 0.06 0.07 -0.01 -0.09 -0.01 0.00 -0.01 34 1 0.04 -0.06 0.04 0.01 0.09 -0.05 -0.02 0.01 -0.01 35 6 0.03 -0.12 -0.08 0.01 -0.09 -0.02 -0.01 0.06 0.02 36 1 -0.04 -0.06 -0.10 -0.09 -0.03 0.08 0.02 0.02 0.05 37 1 -0.07 0.00 -0.08 -0.03 -0.15 0.02 0.02 0.00 0.03 38 1 0.01 -0.15 -0.16 -0.03 -0.16 0.03 0.00 0.08 0.05 39 1 0.05 -0.11 -0.04 0.09 -0.13 -0.09 -0.03 0.05 0.00 40 1 0.09 -0.17 -0.07 0.01 0.00 -0.03 -0.03 0.09 0.02 41 6 -0.02 0.06 0.03 0.00 -0.01 -0.01 0.01 -0.02 0.00 42 6 -0.02 0.07 0.02 0.00 0.01 -0.01 0.01 -0.02 0.00 43 1 -0.01 0.06 0.03 0.02 -0.04 0.01 0.01 -0.03 0.01 44 1 -0.03 0.06 0.04 -0.02 -0.04 -0.04 0.01 -0.03 -0.01 45 6 -0.05 -0.04 0.01 -0.01 -0.13 -0.01 0.00 -0.06 0.00 46 1 0.00 0.11 0.07 0.04 0.08 0.07 0.02 0.00 0.02 47 1 -0.04 0.11 -0.05 -0.04 0.08 -0.10 0.00 0.00 -0.03 48 6 -0.06 -0.10 -0.02 -0.02 0.12 -0.04 -0.01 0.06 -0.02 49 1 -0.05 -0.07 -0.04 -0.17 -0.29 -0.11 -0.07 -0.13 -0.04 50 1 -0.07 -0.07 0.09 0.17 -0.26 0.11 0.08 -0.12 0.04 51 1 -0.08 -0.19 -0.02 -0.03 -0.02 -0.03 -0.01 0.01 -0.02 52 1 -0.07 -0.08 0.03 0.16 0.31 0.10 0.08 0.14 0.03 53 1 -0.03 -0.08 -0.10 -0.21 0.28 -0.19 -0.09 0.13 -0.08 10 11 12 A A A Frequencies -- 110.9340 120.5025 127.5774 Red. masses -- 2.5474 2.6581 2.3422 Frc consts -- 0.0185 0.0227 0.0225 IR Inten -- 0.0087 0.0280 0.1035 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 -0.01 0.01 -0.01 0.01 -0.03 0.00 -0.01 -0.03 2 6 -0.04 0.03 0.12 0.01 0.02 -0.02 0.02 -0.02 -0.05 3 6 -0.03 0.05 0.14 0.01 0.02 -0.01 0.07 0.09 0.20 4 1 -0.03 0.10 0.13 0.02 0.02 -0.01 -0.18 -0.06 -0.14 5 1 -0.05 -0.02 0.16 0.01 0.00 -0.01 0.18 -0.07 -0.18 6 6 0.02 -0.03 -0.02 -0.01 0.02 -0.02 0.04 0.05 0.11 7 1 -0.08 0.03 0.23 0.01 0.01 0.00 -0.09 0.13 0.37 8 1 0.03 0.15 0.15 0.02 0.01 -0.01 0.28 0.14 0.28 9 6 0.08 0.05 -0.10 -0.02 0.00 0.00 -0.02 -0.05 -0.10 10 1 0.07 -0.01 -0.10 -0.01 0.03 -0.03 -0.05 0.14 0.13 11 1 -0.02 -0.18 -0.01 -0.02 0.02 -0.02 0.14 -0.01 0.16 12 1 0.14 -0.04 -0.25 -0.04 0.00 -0.01 -0.02 -0.05 -0.12 13 1 0.02 0.02 0.00 -0.03 -0.01 0.02 0.10 -0.14 -0.18 14 1 0.13 0.23 -0.12 -0.01 0.00 0.01 -0.17 -0.03 -0.17 15 6 -0.02 0.04 -0.03 0.03 0.02 -0.08 -0.02 -0.02 -0.02 16 6 0.06 0.02 -0.12 0.06 0.02 -0.11 -0.08 -0.01 0.06 17 1 -0.06 0.13 -0.02 0.05 0.06 -0.07 0.01 -0.08 -0.02 18 1 -0.03 -0.01 0.03 0.02 0.00 -0.09 -0.01 0.03 -0.06 19 6 0.03 -0.02 -0.04 0.01 -0.01 -0.02 -0.03 -0.04 0.01 20 1 0.06 0.08 -0.21 0.04 0.04 -0.18 -0.07 -0.04 0.13 21 1 0.15 -0.03 -0.12 0.14 0.01 -0.10 -0.15 0.04 0.06 22 6 0.01 -0.01 0.10 0.02 0.00 0.06 0.04 -0.04 -0.02 23 1 0.04 0.02 -0.05 0.03 0.01 0.02 -0.06 -0.08 -0.01 24 1 0.00 -0.11 -0.07 -0.06 -0.05 -0.04 -0.01 -0.01 0.02 25 1 -0.01 -0.06 0.16 -0.03 -0.03 0.14 0.07 -0.07 -0.05 26 1 0.00 -0.05 0.14 -0.01 -0.02 0.01 0.07 0.01 -0.01 27 1 0.02 0.10 0.14 0.10 0.05 0.08 0.03 -0.07 -0.03 28 6 -0.01 0.03 -0.06 -0.01 0.00 0.04 -0.01 -0.03 -0.04 29 6 -0.01 0.04 -0.07 -0.07 -0.11 0.22 -0.02 -0.05 0.00 30 1 -0.05 0.07 -0.07 0.09 0.12 0.06 0.01 0.00 -0.03 31 1 0.03 0.02 -0.09 -0.05 -0.03 -0.09 -0.02 -0.03 -0.06 32 6 -0.02 0.01 -0.01 -0.04 -0.05 0.09 0.00 0.00 0.01 33 1 0.01 0.02 -0.11 -0.08 -0.04 0.41 -0.03 -0.03 0.04 34 1 -0.02 0.08 -0.08 -0.10 -0.31 0.22 -0.04 -0.09 0.00 35 6 -0.04 0.00 0.02 0.03 0.04 -0.11 -0.03 0.07 0.01 36 1 -0.06 0.02 0.00 0.05 -0.04 0.16 0.05 -0.01 0.01 37 1 0.02 -0.02 0.00 -0.17 -0.09 0.06 0.01 0.00 0.01 38 1 -0.05 -0.02 0.08 0.04 0.06 -0.18 0.00 0.12 0.02 39 1 0.00 -0.01 0.01 -0.05 0.01 -0.23 -0.09 0.07 -0.01 40 1 -0.09 0.03 0.01 0.17 0.13 -0.09 -0.05 0.07 0.00 41 6 0.00 -0.13 0.01 -0.06 0.00 -0.05 0.01 0.02 -0.04 42 6 0.00 -0.11 0.01 -0.05 0.00 -0.04 0.01 0.05 -0.03 43 1 0.02 -0.18 0.07 -0.06 -0.01 -0.03 0.02 0.02 -0.05 44 1 -0.01 -0.17 -0.07 -0.07 -0.01 -0.05 -0.01 0.02 -0.02 45 6 0.00 0.02 0.01 0.03 0.01 -0.03 0.02 0.00 -0.03 46 1 0.00 -0.14 -0.06 -0.07 0.00 -0.03 0.02 0.07 0.00 47 1 0.00 -0.14 0.08 -0.06 -0.01 -0.03 -0.02 0.07 -0.05 48 6 0.00 0.02 0.02 0.06 0.01 0.10 0.02 -0.02 -0.02 49 1 0.02 0.08 0.09 0.06 0.01 -0.06 0.03 -0.01 -0.06 50 1 -0.02 0.07 -0.08 0.06 0.01 -0.07 0.02 -0.01 0.00 51 1 0.00 0.16 0.02 0.16 0.02 0.11 0.03 -0.06 -0.02 52 1 -0.03 -0.05 -0.09 0.02 0.01 0.15 0.02 0.00 0.01 53 1 0.03 -0.04 0.14 0.03 0.01 0.15 0.03 0.00 -0.06 13 14 15 A A A Frequencies -- 157.0863 167.0730 173.8741 Red. masses -- 2.7013 1.9910 2.5587 Frc consts -- 0.0393 0.0327 0.0456 IR Inten -- 0.1300 0.1091 0.1087 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.01 0.01 -0.01 0.01 0.01 0.00 -0.02 -0.01 2 6 0.11 -0.01 0.04 0.01 -0.03 -0.09 -0.01 -0.01 0.02 3 6 0.12 -0.02 -0.02 0.03 0.01 0.04 0.00 0.00 0.05 4 1 0.19 0.00 0.07 -0.11 -0.11 -0.15 -0.01 0.01 0.02 5 1 0.07 -0.04 0.10 0.11 -0.01 -0.21 -0.01 -0.03 0.04 6 6 0.04 -0.01 -0.02 0.02 0.00 0.01 0.01 -0.01 0.03 7 1 0.14 -0.04 -0.03 -0.04 0.03 0.11 -0.03 0.01 0.07 8 1 0.09 -0.02 -0.03 0.14 0.01 0.09 0.03 0.02 0.05 9 6 -0.04 -0.12 0.07 0.02 -0.01 -0.02 0.00 -0.01 0.00 10 1 0.03 0.04 -0.05 0.02 0.02 0.01 0.00 0.00 0.04 11 1 0.00 0.02 -0.04 0.03 -0.02 0.02 0.02 -0.02 0.04 12 1 -0.18 -0.10 0.05 0.02 -0.01 -0.03 0.01 -0.01 0.00 13 1 -0.05 -0.21 0.14 0.04 -0.02 -0.04 0.02 -0.02 -0.02 14 1 0.02 -0.16 0.10 -0.01 0.00 -0.04 -0.02 -0.01 -0.01 15 6 -0.05 0.08 -0.02 0.00 -0.01 0.03 0.09 -0.05 -0.07 16 6 0.00 0.07 -0.11 0.09 -0.03 -0.06 0.04 -0.05 0.01 17 1 -0.09 0.16 -0.02 -0.07 0.05 0.02 0.21 -0.11 -0.04 18 1 -0.04 0.05 0.05 -0.02 -0.08 0.09 0.09 -0.03 -0.20 19 6 -0.01 0.02 -0.04 0.05 0.00 -0.02 0.00 -0.02 0.03 20 1 0.01 0.12 -0.17 0.09 0.03 -0.16 0.03 -0.10 0.04 21 1 0.08 0.03 -0.10 0.18 -0.10 -0.06 0.01 0.01 0.02 22 6 0.07 0.02 0.08 -0.06 0.01 -0.01 -0.04 -0.02 -0.03 23 1 -0.01 0.00 -0.03 0.07 0.06 -0.01 0.02 0.00 0.09 24 1 -0.05 -0.05 -0.06 0.04 -0.01 -0.03 -0.04 0.02 0.04 25 1 0.07 -0.07 0.15 -0.09 0.06 0.00 -0.14 0.05 0.05 26 1 0.08 0.04 0.07 -0.09 -0.06 -0.01 -0.11 -0.04 -0.18 27 1 0.13 0.10 0.11 -0.07 0.03 0.00 0.07 -0.07 -0.03 28 6 -0.04 -0.12 0.03 -0.02 -0.02 0.07 0.03 0.03 0.07 29 6 0.00 -0.06 -0.09 0.00 0.04 -0.02 0.05 0.12 -0.04 30 1 -0.08 -0.27 0.02 -0.03 -0.14 0.07 0.02 -0.08 0.06 31 1 -0.09 -0.07 0.17 -0.05 0.02 0.17 0.05 0.06 0.17 32 6 0.03 0.00 -0.06 -0.01 0.03 -0.03 0.02 0.06 -0.02 33 1 -0.03 -0.09 -0.19 -0.01 0.01 -0.08 0.06 0.07 -0.17 34 1 0.03 0.04 -0.09 0.03 0.10 -0.01 0.09 0.24 -0.04 35 6 -0.07 0.06 0.04 0.00 -0.02 0.00 0.07 -0.07 0.01 36 1 0.07 -0.02 -0.09 -0.02 0.01 -0.06 -0.05 0.06 -0.05 37 1 0.09 0.04 -0.05 -0.01 0.06 -0.03 0.02 0.06 -0.02 38 1 0.00 0.17 0.04 0.00 -0.01 -0.06 0.02 -0.14 -0.03 39 1 -0.16 0.11 0.11 -0.02 0.01 0.07 0.16 -0.07 0.06 40 1 -0.14 -0.03 0.03 0.02 -0.10 0.01 0.09 -0.11 0.02 41 6 -0.04 0.01 0.01 -0.03 0.15 0.02 -0.11 -0.05 -0.05 42 6 -0.05 0.10 0.00 -0.03 -0.11 0.01 -0.13 0.10 -0.08 43 1 0.01 -0.02 0.02 -0.21 0.32 -0.10 -0.03 -0.14 0.03 44 1 -0.10 -0.01 0.01 0.14 0.30 0.17 -0.23 -0.13 -0.08 45 6 -0.03 0.03 0.01 -0.02 -0.06 0.02 -0.04 0.04 -0.06 46 1 0.00 0.15 0.05 -0.18 -0.22 -0.04 -0.05 0.17 -0.02 47 1 -0.10 0.14 -0.04 0.13 -0.21 0.07 -0.22 0.16 -0.12 48 6 -0.02 -0.02 0.05 -0.02 0.03 0.06 0.01 -0.02 0.13 49 1 -0.01 0.02 -0.04 -0.06 -0.08 0.02 0.03 0.04 -0.13 50 1 -0.04 0.02 0.05 0.03 -0.08 0.00 -0.02 0.03 -0.07 51 1 0.01 -0.09 0.05 0.02 0.00 0.06 0.17 -0.06 0.15 52 1 -0.05 -0.01 0.11 0.04 0.10 0.11 -0.08 -0.02 0.24 53 1 -0.01 -0.01 0.00 -0.11 0.09 0.03 -0.01 -0.02 0.17 16 17 18 A A A Frequencies -- 194.4983 243.1225 243.7804 Red. masses -- 2.3089 1.2497 1.2572 Frc consts -- 0.0515 0.0435 0.0440 IR Inten -- 0.0466 0.0338 0.0166 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 2 6 -0.05 -0.02 -0.02 -0.02 -0.02 -0.02 -0.01 0.00 0.02 3 6 -0.04 0.00 0.02 -0.02 -0.02 0.04 -0.02 -0.03 0.01 4 1 -0.10 -0.04 -0.04 -0.07 -0.04 -0.04 -0.01 0.02 0.02 5 1 -0.01 -0.01 -0.07 0.02 0.00 -0.07 -0.02 0.01 0.02 6 6 -0.02 0.00 0.03 -0.02 -0.07 -0.05 -0.01 -0.04 0.00 7 1 -0.07 0.01 0.05 -0.08 -0.04 0.13 -0.02 -0.03 0.02 8 1 -0.01 0.02 0.03 0.07 0.05 0.06 -0.02 -0.02 0.01 9 6 0.00 0.03 -0.01 0.02 0.00 0.01 0.02 0.00 0.00 10 1 -0.03 -0.02 0.06 0.04 -0.09 -0.11 0.00 -0.05 0.00 11 1 0.01 0.00 0.04 -0.10 -0.12 -0.07 -0.01 -0.05 0.01 12 1 0.06 0.05 0.07 0.18 0.20 0.48 0.07 0.02 0.06 13 1 0.04 0.08 -0.10 0.16 0.28 -0.40 0.03 0.05 -0.06 14 1 -0.07 -0.03 -0.03 -0.22 -0.41 0.00 -0.02 -0.04 -0.01 15 6 -0.02 -0.04 0.03 -0.01 0.02 -0.01 0.01 0.00 0.01 16 6 0.12 -0.07 -0.11 -0.03 0.03 -0.02 0.04 0.01 0.01 17 1 -0.11 0.07 0.02 0.00 0.02 -0.01 0.00 0.01 0.01 18 1 -0.04 -0.14 0.14 0.00 0.04 -0.01 0.01 -0.02 0.02 19 6 0.04 -0.05 -0.04 -0.02 0.03 -0.03 0.01 0.03 0.05 20 1 0.11 0.02 -0.26 -0.03 0.02 0.01 0.03 0.01 -0.04 21 1 0.25 -0.18 -0.11 -0.06 0.04 -0.02 0.10 0.00 0.02 22 6 -0.08 -0.05 -0.01 0.03 0.03 0.03 0.01 0.03 0.00 23 1 0.09 0.01 0.02 -0.03 0.01 -0.05 0.02 0.03 0.09 24 1 -0.01 -0.07 -0.05 -0.01 0.00 -0.03 -0.02 0.07 0.05 25 1 -0.20 0.03 0.09 -0.01 -0.02 0.12 0.18 0.03 -0.23 26 1 -0.17 -0.15 -0.13 0.02 0.05 -0.04 0.11 0.06 0.22 27 1 0.02 -0.02 0.01 0.14 0.07 0.05 -0.25 0.00 -0.06 28 6 0.00 0.01 -0.01 0.01 0.00 0.01 0.00 -0.01 -0.02 29 6 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 -0.04 0.00 30 1 -0.01 0.04 -0.01 0.01 -0.01 0.01 -0.01 0.03 -0.03 31 1 0.01 0.00 -0.03 0.01 0.00 0.01 0.00 -0.02 -0.06 32 6 -0.01 -0.01 0.01 0.02 0.01 0.00 0.02 -0.01 -0.05 33 1 -0.01 0.00 0.04 0.01 0.00 0.00 -0.02 -0.01 0.07 34 1 -0.01 -0.03 0.01 0.02 0.00 0.00 0.01 -0.12 0.00 35 6 -0.01 0.00 0.00 0.03 0.00 0.01 -0.03 0.01 0.01 36 1 -0.01 0.00 0.02 0.02 0.01 0.00 0.04 -0.03 -0.09 37 1 -0.02 -0.01 0.01 0.02 0.01 0.01 0.04 0.05 -0.05 38 1 -0.01 -0.01 0.02 0.02 -0.03 0.03 -0.08 -0.12 0.29 39 1 0.00 -0.01 -0.02 0.06 -0.01 -0.01 0.16 -0.09 -0.17 40 1 -0.01 0.03 -0.01 0.02 0.02 0.00 -0.20 0.26 -0.05 41 6 0.05 0.02 0.03 0.00 0.00 0.00 -0.01 0.01 -0.01 42 6 0.06 0.19 0.07 0.00 0.00 0.01 -0.02 -0.01 -0.03 43 1 0.17 -0.04 0.02 0.00 0.00 0.00 -0.03 0.02 -0.01 44 1 -0.04 -0.04 0.00 0.00 0.00 0.00 -0.01 0.02 0.01 45 6 0.01 0.07 0.06 -0.01 -0.01 0.01 -0.01 0.05 -0.03 46 1 0.15 0.28 0.14 0.00 0.01 0.02 -0.04 -0.05 -0.08 47 1 -0.04 0.27 -0.01 -0.01 0.01 0.00 0.01 -0.05 0.02 48 6 -0.02 -0.03 -0.07 -0.01 0.00 0.01 0.00 -0.01 0.02 49 1 0.01 0.04 0.02 -0.02 -0.02 0.00 0.03 0.09 -0.01 50 1 -0.05 0.04 0.16 0.00 -0.02 0.01 -0.04 0.08 -0.07 51 1 -0.11 -0.25 -0.07 -0.01 0.08 0.00 0.07 -0.36 0.04 52 1 -0.01 0.03 0.04 -0.01 -0.03 -0.06 0.01 0.15 0.33 53 1 0.04 0.02 -0.28 0.00 -0.03 0.07 -0.05 0.13 -0.25 19 20 21 A A A Frequencies -- 245.1691 247.4106 250.8675 Red. masses -- 1.2075 1.4571 2.5540 Frc consts -- 0.0428 0.0525 0.0947 IR Inten -- 0.0063 0.0186 0.0505 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.01 0.00 -0.02 -0.01 -0.01 0.00 -0.01 0.02 -0.02 3 6 0.03 0.02 -0.02 -0.02 -0.03 0.00 -0.02 0.05 -0.02 4 1 0.00 -0.02 -0.02 -0.02 -0.01 -0.01 -0.02 0.00 -0.02 5 1 0.03 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.01 -0.03 6 6 0.01 0.04 -0.01 0.00 -0.03 0.03 -0.05 0.07 -0.02 7 1 0.02 0.03 -0.02 -0.01 -0.02 -0.03 -0.02 0.05 -0.02 8 1 0.03 0.01 -0.02 -0.05 -0.06 -0.01 -0.02 0.04 -0.02 9 6 -0.02 0.00 0.00 0.02 -0.01 0.00 -0.05 0.09 -0.03 10 1 0.00 0.05 0.00 -0.01 -0.04 0.06 -0.05 0.08 -0.02 11 1 0.01 0.05 -0.01 0.03 -0.02 0.04 -0.05 0.08 -0.02 12 1 -0.06 -0.02 -0.05 0.01 -0.08 -0.14 -0.02 0.08 -0.04 13 1 -0.03 -0.05 0.06 -0.03 -0.07 0.10 -0.06 0.11 -0.03 14 1 0.02 0.03 0.01 0.08 0.12 -0.01 -0.05 0.12 -0.03 15 6 -0.01 -0.01 0.00 -0.03 0.02 -0.02 -0.05 0.01 -0.01 16 6 -0.01 -0.01 -0.01 -0.10 0.02 -0.03 -0.05 -0.02 -0.09 17 1 -0.01 0.00 0.00 -0.01 0.02 -0.01 -0.09 0.06 -0.01 18 1 -0.01 0.00 0.00 -0.01 0.06 -0.02 -0.03 0.02 0.05 19 6 0.00 -0.02 -0.03 -0.04 -0.02 -0.08 -0.11 -0.06 -0.01 20 1 -0.01 -0.01 0.02 -0.08 0.00 0.06 -0.07 0.02 -0.20 21 1 -0.04 -0.01 -0.01 -0.18 0.04 -0.04 0.06 -0.06 -0.09 22 6 -0.01 -0.02 0.00 0.03 -0.01 0.03 0.00 -0.08 -0.01 23 1 0.00 -0.01 -0.05 -0.07 -0.03 -0.14 -0.11 -0.12 0.06 24 1 0.02 -0.04 -0.03 0.00 -0.07 -0.09 -0.20 -0.06 -0.02 25 1 -0.11 -0.01 0.12 -0.14 -0.09 0.30 0.24 -0.16 -0.28 26 1 -0.07 -0.05 -0.13 -0.06 -0.01 -0.21 0.16 0.01 0.31 27 1 0.13 -0.01 0.03 0.34 0.06 0.10 -0.32 -0.08 -0.06 28 6 0.01 0.01 -0.01 0.02 0.01 0.01 0.04 -0.03 0.01 29 6 0.01 -0.02 0.02 0.02 0.03 0.02 0.11 -0.05 -0.02 30 1 0.01 0.04 -0.01 0.02 0.01 0.02 0.02 -0.06 0.00 31 1 0.01 0.00 -0.04 0.02 0.01 0.02 0.00 -0.03 0.03 32 6 0.04 0.03 -0.05 0.03 0.03 0.02 0.16 -0.02 0.05 33 1 -0.03 0.02 0.11 0.00 0.03 0.02 0.11 -0.06 -0.05 34 1 0.03 -0.12 0.03 0.01 0.03 0.02 0.10 0.00 -0.02 35 6 0.01 0.00 0.02 0.06 -0.02 0.01 0.15 0.02 0.05 36 1 0.06 0.00 -0.13 0.01 0.03 0.00 0.18 -0.02 0.08 37 1 0.06 0.11 -0.06 0.02 0.04 0.01 0.19 -0.05 0.06 38 1 -0.10 -0.25 0.42 0.02 -0.08 0.02 0.18 0.08 -0.03 39 1 0.34 -0.17 -0.24 0.14 -0.04 -0.01 0.07 0.06 0.11 40 1 -0.22 0.38 -0.06 0.07 0.02 0.01 0.19 -0.06 0.07 41 6 -0.01 0.01 0.01 0.01 0.02 0.00 -0.01 0.00 0.01 42 6 -0.01 0.01 0.03 0.01 -0.04 0.01 -0.02 0.00 0.03 43 1 0.00 0.01 0.01 -0.03 0.06 -0.03 -0.01 0.00 0.00 44 1 0.00 0.01 0.01 0.05 0.06 0.04 -0.01 0.00 0.01 45 6 -0.02 -0.03 0.03 0.00 0.05 0.01 -0.04 0.00 0.03 46 1 0.00 0.03 0.05 -0.04 -0.10 -0.05 -0.02 -0.01 0.02 47 1 -0.02 0.03 -0.01 0.06 -0.09 0.08 -0.01 -0.01 0.03 48 6 -0.03 0.01 0.02 0.00 -0.01 -0.01 -0.05 0.00 0.04 49 1 -0.05 -0.06 0.02 0.04 0.10 0.05 -0.05 0.00 0.04 50 1 0.00 -0.05 0.05 -0.04 0.09 -0.03 -0.05 0.00 0.04 51 1 -0.04 0.23 0.02 0.00 -0.38 0.00 -0.03 0.00 0.05 52 1 -0.04 -0.09 -0.16 0.04 0.16 0.28 -0.05 0.00 0.05 53 1 -0.01 -0.08 0.21 -0.03 0.14 -0.33 -0.05 0.00 0.06 22 23 24 A A A Frequencies -- 250.9433 263.9938 288.0904 Red. masses -- 2.1484 2.1709 2.6594 Frc consts -- 0.0797 0.0891 0.1300 IR Inten -- 0.0565 0.0414 0.0811 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.05 2 6 0.02 -0.03 -0.01 0.07 0.05 0.04 0.01 0.04 0.11 3 6 0.05 -0.03 0.01 0.12 0.12 -0.02 -0.03 0.03 0.03 4 1 0.01 -0.04 -0.02 0.14 0.04 0.08 0.11 0.10 0.16 5 1 0.03 -0.03 -0.03 0.05 -0.01 0.11 -0.08 0.02 0.21 6 6 0.07 -0.04 0.01 0.04 0.11 -0.11 -0.06 0.03 -0.01 7 1 0.03 -0.01 0.01 0.10 0.09 0.03 0.01 -0.02 0.02 8 1 0.07 -0.01 0.01 0.13 0.18 -0.03 -0.07 0.04 0.01 9 6 0.03 -0.10 0.03 -0.05 0.00 0.02 -0.03 0.08 -0.02 10 1 0.06 -0.03 0.01 0.06 0.17 -0.20 -0.04 0.03 -0.05 11 1 0.06 -0.04 0.00 -0.06 0.10 -0.15 -0.08 0.00 -0.02 12 1 -0.04 -0.08 0.04 -0.15 0.15 0.29 0.05 0.09 0.04 13 1 0.05 -0.15 0.05 0.04 0.05 -0.15 -0.03 0.16 -0.09 14 1 0.04 -0.14 0.05 -0.14 -0.32 0.05 -0.07 0.06 -0.03 15 6 -0.05 0.02 -0.01 -0.01 -0.02 0.02 0.00 0.00 0.01 16 6 -0.04 0.01 -0.08 0.00 -0.05 0.03 -0.03 -0.02 -0.02 17 1 -0.09 0.06 -0.02 -0.02 -0.03 0.01 0.03 0.02 0.03 18 1 -0.04 0.02 0.05 -0.01 -0.03 0.02 0.00 0.01 -0.01 19 6 -0.09 -0.02 0.01 0.01 -0.07 0.00 -0.03 -0.05 -0.01 20 1 -0.05 0.04 -0.17 0.01 -0.03 0.05 -0.02 -0.01 -0.02 21 1 0.06 -0.03 -0.07 -0.02 -0.04 0.02 -0.02 -0.03 -0.02 22 6 0.01 -0.03 0.00 -0.05 -0.08 -0.03 -0.02 -0.05 -0.01 23 1 -0.09 -0.08 0.08 0.01 -0.06 -0.02 -0.03 -0.06 -0.01 24 1 -0.18 -0.01 0.00 0.04 -0.07 0.01 -0.04 -0.05 -0.02 25 1 0.26 -0.12 -0.28 -0.12 0.00 0.01 -0.02 -0.05 -0.01 26 1 0.17 0.06 0.33 -0.11 -0.13 -0.12 -0.02 -0.05 -0.01 27 1 -0.31 -0.04 -0.05 -0.01 -0.11 -0.03 -0.02 -0.06 -0.01 28 6 0.00 0.07 0.03 0.00 0.04 -0.02 -0.05 -0.11 0.17 29 6 -0.05 0.13 0.06 -0.02 0.03 0.01 -0.02 -0.01 0.03 30 1 0.04 0.09 0.04 0.00 0.08 -0.02 -0.03 -0.36 0.18 31 1 0.06 0.06 0.02 0.03 0.02 -0.06 -0.13 -0.03 0.40 32 6 -0.08 0.11 0.02 -0.04 0.01 0.00 -0.01 0.02 -0.04 33 1 -0.07 0.14 0.07 0.00 0.03 0.02 -0.08 -0.03 -0.07 34 1 -0.06 0.11 0.06 -0.03 0.02 0.00 0.07 0.07 0.05 35 6 0.03 -0.06 -0.02 -0.02 -0.01 -0.01 -0.02 -0.01 0.00 36 1 -0.14 0.10 -0.03 -0.05 0.02 0.00 0.01 0.00 -0.10 37 1 -0.13 0.13 0.00 -0.05 0.01 0.00 -0.02 0.10 -0.05 38 1 -0.08 -0.23 -0.03 -0.02 0.00 -0.04 -0.06 -0.09 0.13 39 1 0.21 -0.11 -0.05 -0.03 0.00 0.01 0.10 -0.06 -0.06 40 1 0.08 0.01 -0.02 0.00 -0.03 0.00 -0.10 0.10 -0.03 41 6 0.01 -0.01 0.00 0.01 -0.07 0.02 0.00 0.04 0.00 42 6 0.03 0.02 0.01 0.01 -0.08 0.02 0.03 0.00 -0.08 43 1 0.04 -0.02 -0.01 0.01 -0.09 0.06 -0.05 0.08 -0.01 44 1 0.01 -0.02 -0.02 0.02 -0.08 -0.04 0.01 0.08 0.08 45 6 0.03 0.00 0.01 -0.02 0.03 0.02 0.12 -0.01 -0.10 46 1 0.04 0.04 0.04 0.00 -0.13 -0.06 0.01 -0.01 -0.07 47 1 0.00 0.04 0.00 0.04 -0.13 0.09 0.06 -0.01 -0.07 48 6 0.02 0.00 -0.04 -0.02 0.00 0.02 0.13 0.01 -0.11 49 1 0.02 -0.02 0.01 0.01 0.09 0.08 0.12 -0.03 -0.13 50 1 0.03 -0.01 0.03 -0.06 0.08 -0.04 0.14 -0.02 -0.10 51 1 -0.03 0.07 -0.05 0.00 -0.27 0.02 0.10 0.05 -0.12 52 1 0.03 -0.03 -0.12 0.01 0.12 0.23 0.15 -0.01 -0.16 53 1 0.05 -0.03 -0.01 -0.05 0.10 -0.20 0.14 0.00 -0.09 25 26 27 A A A Frequencies -- 310.2774 320.4698 389.3435 Red. masses -- 2.4839 2.4271 2.9773 Frc consts -- 0.1409 0.1469 0.2659 IR Inten -- 0.0428 0.0576 0.1398 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 0.03 0.02 0.02 0.05 -0.01 0.09 -0.03 0.08 2 6 0.00 0.03 0.08 0.03 0.07 0.12 0.03 -0.03 -0.02 3 6 -0.01 -0.02 0.01 -0.02 -0.04 0.04 0.02 -0.02 -0.01 4 1 0.05 0.08 0.10 0.16 0.21 0.17 -0.02 -0.11 -0.04 5 1 -0.05 0.02 0.14 -0.09 0.05 0.26 0.07 0.01 -0.09 6 6 0.03 -0.05 0.00 0.00 -0.07 0.01 -0.04 0.02 0.00 7 1 0.03 -0.04 -0.02 0.05 -0.09 0.00 0.02 -0.03 -0.01 8 1 -0.06 0.01 -0.01 -0.09 -0.03 0.00 0.03 -0.03 -0.01 9 6 0.03 -0.06 0.02 0.04 -0.04 0.01 -0.03 0.06 -0.02 10 1 0.04 -0.05 0.00 0.03 -0.08 -0.01 -0.05 0.03 0.02 11 1 0.03 -0.06 0.00 -0.01 -0.11 0.01 -0.02 0.06 0.01 12 1 0.00 -0.04 0.05 0.07 -0.03 0.05 0.03 0.04 -0.04 13 1 0.04 -0.07 0.01 0.04 0.01 -0.03 -0.05 0.09 -0.02 14 1 0.03 -0.10 0.03 0.02 -0.07 0.01 -0.03 0.11 -0.03 15 6 -0.15 0.03 0.14 0.10 0.01 -0.11 0.06 -0.05 0.10 16 6 -0.01 0.00 0.03 -0.03 -0.01 -0.04 -0.05 -0.07 -0.06 17 1 -0.39 0.12 0.09 0.30 -0.05 -0.06 0.06 -0.02 0.11 18 1 -0.15 -0.05 0.39 0.11 0.07 -0.30 0.09 -0.01 0.12 19 6 0.03 -0.04 -0.01 -0.05 -0.08 -0.01 -0.10 0.02 -0.08 20 1 0.03 0.11 -0.03 -0.04 -0.09 0.04 -0.08 -0.11 -0.11 21 1 0.05 -0.10 0.02 -0.07 0.09 -0.02 -0.05 -0.19 -0.08 22 6 -0.04 -0.05 -0.02 -0.04 -0.10 -0.03 0.04 0.02 0.03 23 1 0.02 -0.03 -0.07 -0.05 -0.10 0.01 -0.10 -0.01 -0.06 24 1 0.09 -0.05 0.00 -0.08 -0.09 -0.01 -0.12 0.00 -0.09 25 1 -0.12 0.02 0.04 -0.02 -0.08 -0.07 0.10 -0.16 0.08 26 1 -0.10 -0.11 -0.10 -0.03 -0.10 -0.01 0.10 0.11 0.09 27 1 0.02 -0.06 -0.01 -0.08 -0.13 -0.04 0.09 0.12 0.07 28 6 0.01 0.06 -0.09 0.02 0.06 -0.05 0.07 0.04 0.02 29 6 0.03 -0.01 -0.01 0.02 -0.01 -0.02 0.02 0.05 0.02 30 1 -0.03 0.21 -0.10 0.01 0.16 -0.06 0.06 0.11 0.02 31 1 0.05 0.02 -0.21 0.02 0.03 -0.14 0.13 0.02 -0.04 32 6 0.05 -0.01 0.03 -0.01 -0.05 -0.02 -0.07 -0.03 -0.04 33 1 0.05 0.01 0.06 0.06 0.00 0.02 0.06 0.04 0.03 34 1 -0.02 -0.07 -0.02 0.01 -0.04 -0.02 0.05 0.04 0.03 35 6 0.06 0.01 0.02 -0.06 0.01 -0.01 -0.12 0.00 -0.04 36 1 0.05 0.00 0.05 -0.01 -0.04 0.00 -0.11 -0.02 -0.03 37 1 0.06 -0.04 0.04 0.00 -0.06 -0.01 -0.09 -0.03 -0.04 38 1 0.07 0.03 -0.03 -0.01 0.09 0.01 -0.07 0.06 0.01 39 1 0.03 0.02 0.03 -0.13 0.03 -0.01 -0.17 0.01 -0.04 40 1 0.10 -0.02 0.03 -0.09 0.00 -0.01 -0.17 0.00 -0.05 41 6 -0.02 0.07 -0.01 0.01 0.16 0.02 0.12 0.00 0.09 42 6 -0.04 0.03 -0.12 0.01 0.04 0.03 0.08 0.02 -0.09 43 1 -0.09 0.10 0.00 -0.08 0.29 -0.10 0.11 0.00 0.10 44 1 -0.02 0.09 0.05 0.12 0.27 0.14 0.09 -0.01 0.11 45 6 0.00 -0.02 -0.14 -0.02 -0.01 0.04 -0.09 -0.01 -0.12 46 1 -0.04 0.04 -0.11 -0.06 0.00 0.04 0.17 0.05 -0.15 47 1 -0.01 0.03 -0.15 0.09 0.01 0.01 0.12 0.04 -0.18 48 6 0.04 0.00 0.02 -0.03 0.00 0.02 -0.05 0.00 0.09 49 1 0.01 -0.05 -0.21 -0.04 -0.03 0.03 -0.08 -0.01 -0.13 50 1 0.05 -0.06 -0.12 -0.02 -0.02 0.08 -0.06 -0.03 -0.09 51 1 0.17 0.09 0.03 -0.04 0.05 0.02 0.20 0.02 0.13 52 1 -0.01 -0.03 0.02 -0.03 -0.02 -0.02 -0.14 -0.01 0.20 53 1 -0.01 -0.03 0.14 -0.03 -0.02 0.06 -0.13 -0.01 0.22 28 29 30 A A A Frequencies -- 406.7781 428.3234 448.9417 Red. masses -- 2.8192 2.6420 2.6864 Frc consts -- 0.2748 0.2856 0.3190 IR Inten -- 0.0690 0.4619 1.1684 Atom AN X Y Z X Y Z X Y Z 1 7 0.07 -0.01 -0.07 0.03 0.08 0.01 0.00 0.02 0.00 2 6 0.17 0.01 0.00 0.03 0.02 -0.09 -0.12 0.02 -0.02 3 6 0.08 -0.10 0.03 0.00 -0.05 -0.01 -0.10 0.06 -0.01 4 1 0.23 0.08 0.02 -0.08 -0.08 -0.14 -0.18 0.01 -0.05 5 1 0.10 -0.01 0.08 0.11 0.09 -0.22 -0.09 0.08 -0.09 6 6 -0.13 -0.05 0.05 -0.03 -0.05 0.03 0.07 0.01 -0.02 7 1 0.13 -0.21 0.05 0.00 -0.06 0.01 -0.14 0.14 -0.03 8 1 0.10 -0.21 0.06 0.05 -0.10 0.02 -0.10 0.13 -0.03 9 6 -0.03 0.12 -0.04 0.02 0.00 0.00 0.03 -0.07 0.02 10 1 -0.12 -0.04 0.03 -0.03 -0.07 0.05 0.06 -0.02 0.01 11 1 -0.12 -0.04 0.05 0.00 -0.04 0.03 0.08 -0.01 -0.01 12 1 0.22 0.04 -0.07 0.09 -0.03 -0.02 -0.11 -0.04 0.04 13 1 -0.08 0.26 -0.10 0.00 0.03 -0.01 0.06 -0.16 0.06 14 1 -0.07 0.26 -0.09 0.01 0.04 -0.01 0.06 -0.15 0.05 15 6 -0.05 0.06 -0.02 -0.04 0.12 0.00 0.00 0.09 -0.06 16 6 0.00 0.06 0.03 -0.02 0.10 0.00 0.01 0.09 0.00 17 1 -0.17 0.07 -0.05 -0.09 0.15 -0.01 0.09 0.07 -0.03 18 1 -0.04 0.05 0.11 -0.02 0.14 0.09 0.01 0.12 -0.13 19 6 0.05 -0.03 0.04 0.02 -0.07 0.03 0.05 -0.04 0.04 20 1 0.03 0.09 0.06 0.02 0.17 0.03 0.03 0.12 0.05 21 1 0.01 0.11 0.05 0.01 0.14 0.01 0.02 0.17 0.02 22 6 -0.03 -0.04 -0.02 -0.05 -0.10 -0.03 -0.03 -0.05 -0.02 23 1 0.04 -0.03 0.00 0.00 -0.09 0.00 0.04 -0.04 0.02 24 1 0.07 -0.03 0.04 0.01 -0.09 0.02 0.04 -0.05 0.04 25 1 -0.07 0.07 -0.05 -0.09 0.03 -0.07 -0.07 0.08 -0.06 26 1 -0.07 -0.10 -0.07 -0.10 -0.17 -0.07 -0.08 -0.12 -0.06 27 1 -0.06 -0.11 -0.05 -0.09 -0.17 -0.06 -0.08 -0.13 -0.05 28 6 0.02 -0.09 -0.06 0.04 0.10 0.12 -0.04 -0.08 0.03 29 6 -0.09 0.01 0.00 0.11 0.04 0.06 -0.05 -0.03 0.00 30 1 0.06 -0.13 -0.05 0.08 0.03 0.12 -0.02 -0.23 0.04 31 1 0.01 -0.07 -0.01 0.02 0.12 0.16 -0.13 -0.03 0.16 32 6 -0.06 0.09 0.04 0.01 -0.10 -0.06 0.00 0.03 0.02 33 1 -0.15 0.02 0.00 0.21 0.02 0.04 -0.11 -0.04 -0.05 34 1 -0.17 -0.01 -0.02 0.23 0.06 0.08 -0.04 0.00 -0.01 35 6 0.04 -0.02 0.00 -0.10 0.01 -0.02 0.04 0.00 0.01 36 1 -0.06 0.08 0.01 -0.01 -0.09 -0.05 0.02 0.02 0.00 37 1 -0.08 0.10 0.03 0.00 -0.08 -0.07 0.00 0.04 0.02 38 1 -0.05 -0.14 -0.09 0.00 0.16 0.10 0.00 -0.06 -0.02 39 1 0.14 -0.04 0.01 -0.23 0.03 -0.04 0.08 -0.01 0.01 40 1 0.13 -0.03 0.02 -0.24 0.03 -0.05 0.08 0.00 0.02 41 6 0.05 -0.01 -0.04 -0.02 -0.07 -0.01 0.15 -0.02 0.04 42 6 0.03 0.01 0.00 -0.02 -0.03 0.01 0.14 0.00 -0.04 43 1 0.08 -0.02 -0.04 0.05 -0.19 0.13 0.19 -0.03 0.03 44 1 0.05 -0.02 -0.05 -0.10 -0.18 -0.16 0.16 -0.04 -0.01 45 6 -0.05 0.00 0.01 0.01 0.00 0.01 -0.07 0.00 -0.07 46 1 0.05 0.02 0.00 -0.02 -0.02 0.02 0.23 0.01 -0.12 47 1 0.02 0.03 -0.02 -0.06 -0.02 0.03 0.19 0.02 -0.13 48 6 -0.06 0.00 0.05 0.01 0.00 -0.01 -0.06 0.00 0.07 49 1 -0.06 0.00 0.02 0.02 0.02 0.03 -0.08 0.01 -0.04 50 1 -0.06 0.00 0.03 0.00 0.02 -0.02 -0.08 -0.01 -0.05 51 1 0.01 0.00 0.06 -0.02 -0.01 -0.02 0.14 0.01 0.10 52 1 -0.09 0.00 0.09 0.02 0.01 -0.02 -0.14 0.00 0.18 53 1 -0.08 -0.01 0.09 0.02 0.01 -0.04 -0.13 -0.01 0.18 31 32 33 A A A Frequencies -- 520.3132 561.1258 584.5323 Red. masses -- 2.5855 3.0459 3.6144 Frc consts -- 0.4124 0.5651 0.7276 IR Inten -- 0.9685 3.0328 3.3296 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 -0.01 0.17 0.03 0.20 0.01 0.22 -0.03 -0.02 2 6 0.01 -0.08 -0.03 0.06 0.21 -0.08 -0.05 0.07 -0.02 3 6 0.04 -0.03 -0.03 -0.01 -0.01 0.00 -0.13 0.06 0.01 4 1 -0.14 -0.29 -0.09 -0.01 0.15 -0.12 -0.10 0.14 -0.04 5 1 0.14 0.01 -0.23 0.08 0.27 -0.15 -0.09 0.16 -0.05 6 6 -0.02 0.01 0.00 -0.02 -0.07 0.03 0.04 0.03 -0.02 7 1 0.02 -0.02 -0.01 0.04 -0.09 0.00 -0.15 0.12 -0.02 8 1 0.06 -0.04 -0.02 0.00 -0.07 0.02 -0.13 0.12 -0.01 9 6 -0.02 0.03 -0.01 0.05 -0.05 0.01 0.02 -0.03 0.01 10 1 -0.04 0.01 0.02 0.00 -0.09 0.04 0.05 0.00 -0.01 11 1 0.00 0.05 0.00 0.01 -0.09 0.04 0.04 -0.01 -0.01 12 1 0.02 0.02 -0.02 0.08 -0.06 0.01 -0.11 0.01 0.02 13 1 -0.03 0.05 -0.01 0.04 -0.03 0.00 0.05 -0.11 0.04 14 1 -0.02 0.06 -0.01 0.04 -0.03 0.00 0.04 -0.11 0.03 15 6 0.09 0.09 0.02 0.08 -0.03 0.09 0.11 0.07 0.13 16 6 0.00 0.08 -0.03 0.01 -0.11 0.01 -0.02 0.03 0.00 17 1 0.35 0.10 0.11 0.10 -0.08 0.08 -0.10 0.11 0.07 18 1 0.10 0.17 -0.20 0.06 -0.07 0.02 0.17 0.13 0.35 19 6 0.01 -0.03 0.01 -0.06 0.00 -0.06 -0.03 -0.02 -0.02 20 1 0.00 0.08 -0.02 -0.04 -0.17 -0.06 -0.03 0.01 -0.03 21 1 0.02 0.10 -0.02 -0.01 -0.24 -0.02 -0.01 -0.02 -0.01 22 6 -0.02 -0.06 -0.01 0.00 -0.01 0.01 -0.01 -0.05 0.00 23 1 0.00 -0.06 0.01 -0.06 0.00 -0.04 -0.05 -0.04 -0.05 24 1 -0.03 -0.06 0.00 -0.05 0.00 -0.05 -0.02 -0.05 -0.03 25 1 -0.04 0.02 -0.04 0.04 -0.13 0.05 -0.01 -0.05 0.00 26 1 -0.04 -0.10 -0.03 0.04 0.05 0.04 -0.01 -0.05 -0.01 27 1 -0.05 -0.10 -0.03 0.05 0.06 0.03 -0.01 -0.06 -0.01 28 6 -0.05 0.00 -0.08 -0.13 0.02 0.00 0.21 -0.15 -0.06 29 6 -0.06 -0.04 -0.07 -0.07 -0.07 -0.05 -0.03 -0.01 -0.01 30 1 -0.18 0.21 -0.11 -0.15 -0.12 0.00 0.23 -0.21 -0.05 31 1 0.02 -0.06 -0.26 -0.30 0.06 0.08 0.17 -0.13 0.02 32 6 -0.01 0.04 0.02 0.01 0.02 0.02 -0.07 0.05 0.02 33 1 -0.10 -0.03 -0.04 -0.10 -0.06 -0.05 -0.13 0.01 -0.01 34 1 -0.13 -0.06 -0.09 -0.09 -0.05 -0.06 -0.15 -0.05 -0.04 35 6 0.04 0.00 0.01 0.05 0.01 0.02 -0.05 -0.02 -0.03 36 1 0.00 0.04 0.04 0.05 0.01 0.01 -0.09 0.05 0.00 37 1 0.02 0.01 0.03 0.04 0.03 0.03 -0.09 0.05 0.01 38 1 -0.01 -0.07 -0.05 0.01 -0.05 -0.03 -0.09 -0.07 -0.07 39 1 0.10 -0.01 0.03 0.10 0.00 0.02 -0.01 -0.03 -0.02 40 1 0.10 -0.02 0.03 0.11 0.01 0.03 -0.01 -0.03 -0.02 41 6 -0.06 -0.02 0.17 0.00 -0.02 -0.01 -0.06 0.00 -0.05 42 6 -0.06 0.00 -0.01 0.00 -0.02 0.00 -0.12 0.00 0.01 43 1 -0.11 0.00 0.20 0.12 -0.23 0.24 -0.13 0.02 -0.01 44 1 -0.07 -0.01 0.20 -0.11 -0.20 -0.29 -0.09 0.02 0.03 45 6 0.03 0.00 -0.04 0.00 0.00 0.00 0.02 0.00 0.07 46 1 -0.02 0.03 -0.01 -0.04 -0.05 0.00 -0.18 0.00 0.08 47 1 -0.07 0.01 -0.04 0.02 -0.04 0.01 -0.17 -0.01 0.08 48 6 0.07 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 -0.01 49 1 0.06 0.01 -0.06 0.01 0.02 0.03 0.03 -0.01 0.04 50 1 0.05 0.01 -0.07 -0.01 0.01 -0.02 0.03 0.00 0.05 51 1 0.03 0.00 -0.04 -0.01 0.00 0.00 -0.12 -0.01 -0.03 52 1 0.08 0.00 -0.06 0.01 0.01 0.00 0.05 0.00 -0.07 53 1 0.08 0.01 -0.06 -0.01 0.01 0.00 0.05 0.00 -0.07 34 35 36 A A A Frequencies -- 743.1473 746.2191 750.3836 Red. masses -- 1.2316 1.0817 1.0842 Frc consts -- 0.4008 0.3549 0.3597 IR Inten -- 7.3876 9.4671 2.2790 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.00 -0.01 0.00 0.01 0.01 0.01 0.00 0.00 2 6 0.02 0.06 -0.02 0.00 -0.01 0.00 0.00 0.02 0.01 3 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 4 1 0.01 0.05 -0.02 0.03 -0.01 0.01 -0.12 -0.01 -0.05 5 1 0.02 0.07 -0.03 -0.03 0.00 0.01 0.10 0.00 -0.08 6 6 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 0.01 0.02 7 1 -0.02 -0.03 0.04 -0.03 -0.01 0.05 0.13 0.01 -0.15 8 1 0.02 0.04 0.00 0.05 0.02 0.01 -0.17 -0.09 -0.04 9 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.04 -0.02 0.05 -0.03 0.00 0.04 0.12 0.02 -0.14 11 1 0.05 0.01 0.02 0.04 0.03 0.01 -0.15 -0.09 -0.03 12 1 0.02 -0.01 0.01 -0.01 0.01 0.01 -0.01 -0.01 -0.02 13 1 -0.01 0.01 0.01 -0.02 0.01 0.01 0.06 -0.05 -0.04 14 1 0.03 -0.01 0.01 0.02 -0.01 0.01 -0.07 0.01 -0.03 15 6 -0.03 -0.02 -0.04 0.00 -0.01 -0.02 0.00 -0.01 -0.02 16 6 0.02 -0.02 -0.02 0.02 0.00 -0.02 0.02 0.00 -0.02 17 1 -0.14 0.06 -0.06 -0.09 0.09 -0.02 -0.09 0.07 -0.03 18 1 -0.04 -0.11 0.08 -0.02 -0.09 0.09 -0.02 -0.08 0.08 19 6 0.02 0.00 -0.02 0.02 0.00 -0.03 0.02 0.00 -0.02 20 1 0.05 -0.08 0.20 0.07 -0.08 0.27 0.05 -0.07 0.21 21 1 -0.19 0.11 -0.02 -0.27 0.12 -0.04 -0.21 0.10 -0.03 22 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.06 -0.06 0.18 0.07 -0.10 0.27 0.06 -0.08 0.21 24 1 -0.17 0.09 -0.01 -0.27 0.13 -0.03 -0.20 0.10 -0.02 25 1 -0.01 0.01 0.02 -0.03 0.00 0.03 -0.02 0.01 0.03 26 1 -0.01 -0.06 0.05 -0.02 -0.11 0.07 -0.02 -0.09 0.05 27 1 -0.03 0.09 0.02 -0.05 0.12 0.03 -0.04 0.10 0.02 28 6 0.01 0.00 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 29 6 0.00 0.00 0.00 0.00 0.01 -0.03 -0.01 -0.02 0.03 30 1 0.02 -0.06 -0.01 -0.05 -0.13 -0.02 0.04 0.13 0.01 31 1 0.01 0.01 0.04 0.02 0.05 0.13 -0.01 -0.05 -0.13 32 6 0.00 0.00 0.00 0.01 0.02 -0.02 -0.01 -0.02 0.03 33 1 0.00 0.02 0.04 -0.08 0.12 0.22 0.10 -0.13 -0.24 34 1 -0.01 -0.03 0.00 0.01 -0.27 0.00 -0.03 0.29 -0.01 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 36 1 -0.01 0.00 0.01 -0.07 0.12 0.22 0.08 -0.15 -0.27 37 1 0.00 -0.01 0.00 0.01 -0.26 0.01 -0.01 0.32 0.00 38 1 0.00 0.00 0.00 -0.01 -0.02 0.03 0.01 0.02 -0.05 39 1 -0.01 0.00 0.00 0.05 0.03 0.10 -0.07 -0.04 -0.13 40 1 -0.01 0.00 0.00 -0.08 -0.09 -0.01 0.11 0.11 0.02 41 6 -0.01 -0.03 0.08 0.00 0.01 0.02 0.00 0.00 0.01 42 6 -0.01 -0.04 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 43 1 -0.21 0.12 0.00 0.08 -0.06 0.06 0.02 -0.01 0.01 44 1 0.17 0.09 0.17 -0.09 -0.05 -0.02 -0.03 -0.02 0.01 45 6 0.00 -0.04 -0.01 0.00 0.02 -0.01 0.00 0.02 0.00 46 1 0.24 0.23 0.23 -0.11 -0.12 -0.14 -0.05 -0.06 -0.08 47 1 -0.25 0.19 -0.24 0.12 -0.11 0.14 0.04 -0.05 0.08 48 6 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.18 0.19 0.19 -0.11 -0.12 -0.13 -0.07 -0.07 -0.09 50 1 -0.19 0.16 -0.24 0.12 -0.10 0.12 0.08 -0.06 0.08 51 1 0.02 0.04 -0.01 0.01 -0.03 0.00 0.01 -0.02 0.00 52 1 0.14 0.07 -0.01 -0.07 -0.05 0.00 -0.06 -0.03 0.01 53 1 -0.12 0.06 0.00 0.09 -0.04 0.00 0.06 -0.03 0.00 37 38 39 A A A Frequencies -- 754.0760 768.0588 799.6259 Red. masses -- 1.0906 2.3372 1.3731 Frc consts -- 0.3654 0.8124 0.5173 IR Inten -- 2.3967 0.6047 4.0713 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.01 0.00 -0.01 0.02 -0.02 -0.01 2 6 0.00 -0.02 -0.01 0.04 0.13 -0.04 0.00 0.00 0.00 3 6 -0.01 -0.01 -0.04 -0.03 0.02 -0.01 0.00 0.00 0.00 4 1 0.17 0.02 0.07 0.00 0.11 -0.06 -0.01 -0.01 -0.01 5 1 -0.14 0.01 0.11 0.05 0.15 -0.07 0.01 -0.01 -0.01 6 6 -0.01 -0.02 -0.05 -0.02 -0.02 0.00 0.00 0.00 0.00 7 1 -0.23 -0.06 0.30 -0.01 -0.04 0.04 0.01 -0.01 -0.01 8 1 0.30 0.21 0.06 0.01 0.05 0.00 -0.01 0.00 0.00 9 6 0.00 0.00 -0.01 0.02 -0.02 0.00 0.00 0.00 0.00 10 1 -0.26 -0.03 0.31 -0.09 -0.03 0.10 0.03 0.00 -0.02 11 1 0.36 0.20 0.07 0.09 0.01 0.04 -0.03 -0.01 -0.01 12 1 0.01 0.03 0.06 0.04 -0.02 0.03 0.00 0.00 -0.01 13 1 -0.15 0.11 0.09 -0.03 0.02 0.03 0.02 -0.01 -0.01 14 1 0.18 -0.05 0.08 0.09 -0.04 0.03 -0.03 0.01 -0.01 15 6 0.02 0.01 0.01 -0.11 -0.06 -0.13 0.08 0.01 0.02 16 6 0.01 0.01 0.00 -0.01 -0.04 0.00 0.02 0.01 -0.01 17 1 -0.02 0.04 0.01 -0.09 -0.08 -0.13 -0.15 0.17 -0.02 18 1 0.02 -0.02 0.06 -0.11 -0.07 -0.12 0.06 -0.09 0.26 19 6 0.00 0.00 -0.01 0.00 0.00 0.05 -0.04 0.01 0.01 20 1 0.01 -0.03 0.06 -0.04 -0.01 -0.12 -0.02 -0.13 0.08 21 1 -0.06 0.03 -0.01 0.15 0.02 0.04 -0.05 0.14 0.01 22 6 0.00 -0.01 0.00 0.00 0.04 0.01 -0.01 -0.02 0.01 23 1 0.01 -0.03 0.05 -0.02 0.14 -0.21 -0.03 0.11 -0.13 24 1 -0.06 0.02 -0.01 0.26 -0.13 0.05 0.09 -0.13 -0.01 25 1 -0.01 0.00 0.01 0.04 0.05 -0.05 0.04 -0.05 -0.05 26 1 -0.01 -0.03 0.01 0.04 0.18 -0.08 0.03 0.13 -0.06 27 1 -0.01 0.02 0.01 0.06 -0.11 -0.03 0.05 -0.15 -0.02 28 6 -0.02 0.01 0.01 0.07 -0.05 -0.02 -0.08 0.05 0.03 29 6 -0.01 -0.01 0.01 0.03 0.01 0.02 -0.02 -0.01 0.00 30 1 0.01 0.10 0.01 0.11 -0.05 -0.01 -0.06 0.05 0.03 31 1 -0.03 -0.02 -0.09 0.09 -0.04 0.00 -0.08 0.04 -0.01 32 6 0.00 -0.02 0.02 -0.01 0.01 0.01 0.01 -0.01 -0.02 33 1 0.05 -0.08 -0.15 0.02 0.01 0.01 -0.02 -0.01 -0.01 34 1 -0.01 0.18 0.00 -0.01 0.01 0.01 0.03 0.01 0.01 35 6 0.00 0.00 0.01 -0.02 -0.01 -0.01 0.02 0.01 0.01 36 1 0.05 -0.09 -0.17 -0.02 0.00 -0.02 0.02 0.02 0.06 37 1 0.00 0.19 0.00 -0.02 0.04 0.00 0.00 -0.09 -0.01 38 1 0.01 0.02 -0.02 -0.01 0.00 -0.01 0.02 0.01 0.04 39 1 -0.04 -0.02 -0.08 -0.03 -0.01 -0.02 0.04 0.02 0.06 40 1 0.07 0.07 0.01 -0.01 0.00 -0.01 -0.03 -0.03 0.00 41 6 0.00 0.00 -0.01 -0.02 -0.03 0.20 0.00 -0.07 -0.04 42 6 0.00 0.00 0.00 -0.04 0.01 0.02 0.01 -0.03 -0.01 43 1 0.01 -0.01 0.00 -0.05 0.01 0.17 -0.25 0.16 -0.18 44 1 -0.01 0.00 -0.02 0.00 -0.02 0.21 0.26 0.14 0.14 45 6 0.00 0.01 0.00 -0.02 0.05 -0.03 0.00 0.05 0.01 46 1 -0.02 -0.03 -0.04 0.00 -0.06 -0.16 0.23 0.10 0.00 47 1 0.03 -0.03 0.04 0.02 -0.07 0.13 -0.24 0.09 0.00 48 6 0.00 0.00 0.00 0.04 0.01 -0.02 -0.01 0.02 0.00 49 1 -0.03 -0.03 -0.03 -0.20 -0.18 -0.22 -0.22 -0.13 -0.07 50 1 0.03 -0.02 0.04 0.23 -0.15 0.13 0.23 -0.10 0.11 51 1 -0.01 -0.01 0.00 0.06 -0.08 -0.01 -0.02 -0.11 0.01 52 1 -0.02 -0.01 0.00 -0.14 -0.09 0.01 -0.23 -0.11 0.04 53 1 0.02 -0.01 0.00 0.22 -0.07 -0.03 0.23 -0.08 -0.03 40 41 42 A A A Frequencies -- 807.0785 810.3939 811.7152 Red. masses -- 1.2472 1.2296 1.1801 Frc consts -- 0.4787 0.4758 0.4581 IR Inten -- 1.4454 3.1273 2.0368 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.01 -0.02 -0.02 -0.02 -0.01 0.01 -0.01 0.00 2 6 -0.02 -0.05 -0.05 0.01 0.04 -0.05 0.00 0.01 -0.05 3 6 0.00 -0.02 -0.04 -0.01 0.01 -0.03 -0.02 0.00 -0.02 4 1 0.29 0.06 0.09 0.19 0.09 0.03 0.19 0.07 0.04 5 1 -0.25 -0.02 0.18 -0.14 0.04 0.11 -0.16 0.04 0.10 6 6 0.01 0.02 0.04 -0.01 0.00 0.03 0.01 0.01 0.03 7 1 -0.20 0.11 0.11 -0.11 0.06 0.06 -0.15 0.06 0.08 8 1 0.24 -0.04 0.07 0.14 -0.01 0.04 0.15 -0.02 0.05 9 6 0.00 0.01 0.02 0.01 -0.01 0.01 0.01 0.00 0.01 10 1 0.20 -0.06 -0.13 0.08 -0.05 -0.05 0.12 -0.05 -0.08 11 1 -0.24 -0.01 -0.05 -0.13 -0.02 -0.02 -0.15 -0.01 -0.03 12 1 -0.03 -0.04 -0.10 0.03 -0.05 -0.05 -0.02 -0.03 -0.06 13 1 0.17 -0.15 -0.08 0.09 -0.07 -0.04 0.12 -0.11 -0.04 14 1 -0.21 0.08 -0.08 -0.10 0.05 -0.05 -0.13 0.04 -0.05 15 6 0.02 0.00 0.00 -0.03 0.01 0.05 0.01 -0.01 -0.02 16 6 0.01 0.00 -0.01 -0.03 0.01 0.03 0.01 0.00 -0.02 17 1 -0.04 0.05 -0.01 0.20 -0.20 0.08 -0.10 0.10 -0.04 18 1 0.02 -0.02 0.06 0.01 0.18 -0.22 0.00 -0.07 0.11 19 6 -0.02 0.00 0.01 0.04 0.00 -0.03 0.00 0.00 0.02 20 1 0.00 -0.04 0.03 0.01 0.19 -0.15 -0.01 -0.09 0.07 21 1 -0.01 0.04 0.00 0.11 -0.21 -0.01 -0.07 0.10 0.00 22 6 -0.01 -0.01 0.00 0.02 0.00 -0.02 0.00 0.00 0.01 23 1 -0.01 0.05 -0.06 0.02 -0.19 0.17 0.00 0.06 -0.05 24 1 0.04 -0.06 0.00 -0.15 0.20 0.00 0.05 -0.07 0.00 25 1 0.02 -0.02 -0.02 -0.07 0.03 0.08 0.02 0.02 -0.03 26 1 0.02 0.06 -0.03 -0.06 -0.23 0.10 0.01 0.07 -0.04 27 1 0.02 -0.07 -0.01 -0.07 0.23 0.04 0.02 -0.08 -0.02 28 6 -0.01 0.04 -0.03 0.01 -0.02 0.01 -0.02 -0.03 0.05 29 6 0.00 0.02 -0.02 0.00 0.00 0.02 -0.01 -0.03 0.03 30 1 -0.05 -0.23 -0.04 0.04 0.08 0.01 0.07 0.32 0.06 31 1 -0.02 0.12 0.21 0.03 -0.05 -0.08 -0.01 -0.13 -0.29 32 6 0.00 -0.03 0.03 0.01 0.00 -0.01 0.01 0.02 -0.04 33 1 0.06 0.07 0.15 -0.02 -0.02 -0.06 -0.09 -0.11 -0.23 34 1 -0.11 -0.14 -0.04 0.04 0.07 0.02 0.13 0.21 0.05 35 6 0.00 -0.01 0.02 0.00 0.00 -0.01 0.01 0.01 -0.02 36 1 -0.03 -0.11 -0.19 0.01 0.02 0.05 0.06 0.10 0.19 37 1 0.09 0.19 0.03 -0.03 -0.06 -0.01 -0.10 -0.19 -0.04 38 1 0.04 0.06 -0.06 0.01 0.00 0.03 -0.03 -0.06 0.08 39 1 -0.12 -0.05 -0.16 0.02 0.02 0.05 0.13 0.06 0.18 40 1 0.15 0.14 0.03 -0.06 -0.04 -0.01 -0.16 -0.14 -0.04 41 6 0.00 0.00 0.06 0.00 -0.04 0.00 0.00 0.02 0.03 42 6 -0.01 0.00 0.01 0.00 -0.02 0.00 0.00 0.02 0.01 43 1 0.02 -0.02 0.08 -0.13 0.07 -0.07 0.10 -0.06 0.06 44 1 -0.03 -0.03 0.01 0.13 0.06 0.07 -0.09 -0.05 -0.03 45 6 -0.01 0.00 -0.01 0.00 0.03 0.00 0.00 -0.02 -0.01 46 1 -0.01 -0.01 -0.01 0.13 0.06 0.01 -0.09 -0.04 -0.01 47 1 0.02 -0.01 0.00 -0.12 0.05 -0.03 0.10 -0.04 0.02 48 6 0.01 0.00 -0.01 0.00 0.01 0.00 0.01 -0.01 0.00 49 1 0.01 0.00 -0.01 -0.13 -0.07 -0.04 0.08 0.05 0.02 50 1 -0.01 0.00 -0.02 0.14 -0.06 0.05 -0.10 0.04 -0.04 51 1 0.03 0.01 0.00 -0.01 -0.07 0.00 0.02 0.05 0.00 52 1 0.02 0.01 0.00 -0.14 -0.07 0.02 0.09 0.04 -0.01 53 1 0.00 0.00 0.00 0.15 -0.05 -0.02 -0.10 0.03 0.02 43 44 45 A A A Frequencies -- 892.9335 896.0851 902.6858 Red. masses -- 2.4162 2.3341 2.2487 Frc consts -- 1.1351 1.1042 1.0796 IR Inten -- 24.3955 22.2059 11.8432 Atom AN X Y Z X Y Z X Y Z 1 7 -0.11 0.13 0.07 0.08 0.12 -0.08 -0.08 -0.02 -0.08 2 6 -0.04 -0.04 0.03 -0.02 -0.13 0.05 -0.02 0.00 -0.02 3 6 0.04 0.01 -0.05 -0.02 -0.11 0.05 0.04 0.05 0.01 4 1 -0.02 -0.15 0.05 -0.06 0.00 0.02 0.02 0.08 -0.01 5 1 -0.02 0.02 -0.02 -0.01 -0.05 -0.01 -0.02 -0.12 0.07 6 6 -0.02 -0.02 0.02 0.09 0.04 -0.04 -0.04 -0.02 0.01 7 1 -0.05 0.00 0.08 -0.03 -0.09 0.04 0.10 0.09 -0.11 8 1 0.13 0.08 -0.02 -0.04 -0.10 0.04 -0.07 -0.04 -0.02 9 6 0.00 -0.01 0.02 -0.05 0.09 -0.03 0.01 -0.05 0.00 10 1 0.02 -0.06 0.00 0.12 -0.03 -0.01 -0.11 0.12 -0.02 11 1 -0.09 0.09 -0.03 0.12 -0.04 -0.01 0.01 -0.06 0.03 12 1 0.12 -0.08 -0.06 -0.39 0.20 0.01 0.20 -0.06 0.05 13 1 0.06 -0.01 -0.06 -0.01 -0.09 0.07 -0.11 0.14 0.00 14 1 -0.12 0.11 -0.05 -0.01 -0.12 0.03 0.11 0.02 0.03 15 6 -0.04 0.02 0.00 -0.02 0.01 -0.06 0.07 0.05 0.05 16 6 0.07 -0.02 0.00 0.02 -0.01 0.07 0.08 0.04 0.06 17 1 0.07 0.08 0.05 -0.12 -0.08 -0.12 0.00 0.02 0.02 18 1 -0.11 -0.12 -0.13 0.00 0.03 0.03 0.03 -0.03 0.03 19 6 -0.03 0.01 -0.02 -0.03 0.01 -0.03 -0.06 0.04 -0.05 20 1 0.09 -0.07 0.17 -0.01 0.04 -0.11 0.07 0.02 0.05 21 1 -0.11 0.05 0.00 0.20 -0.05 0.09 0.08 0.05 0.06 22 6 -0.03 -0.02 0.00 -0.01 -0.03 -0.04 -0.04 -0.08 -0.03 23 1 0.04 0.17 0.00 -0.06 -0.07 -0.02 -0.03 0.10 -0.03 24 1 -0.02 -0.07 -0.04 0.04 0.19 0.02 -0.01 0.12 -0.02 25 1 0.07 -0.18 -0.02 -0.02 -0.20 0.11 0.04 -0.38 0.07 26 1 0.06 0.20 -0.02 0.01 -0.09 0.10 0.06 0.05 0.07 27 1 0.08 -0.09 0.00 0.02 0.23 0.05 0.08 0.07 0.04 28 6 0.14 -0.07 -0.01 -0.01 0.04 -0.01 0.03 -0.03 -0.03 29 6 0.09 -0.06 -0.01 -0.01 -0.05 0.02 -0.03 0.04 0.04 30 1 0.04 0.01 -0.03 0.12 -0.07 0.02 0.09 -0.05 -0.02 31 1 0.02 -0.07 -0.04 -0.19 0.07 0.04 0.02 -0.02 0.00 32 6 -0.02 0.09 0.05 -0.01 0.02 0.00 0.01 -0.03 -0.02 33 1 0.06 -0.07 -0.05 0.06 -0.11 -0.12 -0.01 0.01 -0.04 34 1 0.07 -0.05 -0.02 -0.02 0.13 0.00 -0.06 0.11 0.02 35 6 -0.10 0.00 -0.03 -0.01 0.02 -0.02 0.04 0.00 -0.01 36 1 0.06 0.08 0.07 0.13 0.02 0.07 0.01 -0.03 -0.01 37 1 0.05 0.08 0.07 -0.10 -0.02 -0.02 -0.10 -0.03 -0.05 38 1 -0.26 -0.23 -0.21 -0.07 -0.09 0.02 0.12 0.10 0.14 39 1 0.10 -0.04 -0.01 0.14 0.04 0.12 -0.04 0.03 0.05 40 1 0.08 -0.06 0.01 -0.08 -0.11 -0.02 -0.13 -0.02 -0.04 41 6 -0.01 0.03 -0.07 0.01 0.02 0.08 -0.04 -0.01 0.05 42 6 0.04 -0.05 0.02 -0.04 -0.03 0.02 0.01 0.01 0.13 43 1 -0.06 -0.02 0.05 0.00 -0.03 0.18 0.05 0.00 -0.05 44 1 0.05 0.01 -0.18 0.02 -0.04 -0.08 -0.01 -0.01 0.00 45 6 0.00 0.01 -0.01 -0.02 0.01 -0.01 -0.06 -0.01 -0.08 46 1 0.12 0.08 0.15 0.03 0.05 0.11 -0.03 -0.02 0.11 47 1 -0.08 0.07 -0.11 -0.08 0.04 -0.08 0.02 -0.01 0.16 48 6 -0.01 0.03 -0.01 0.02 0.02 -0.01 0.07 0.00 -0.08 49 1 -0.14 -0.02 0.09 -0.10 -0.02 0.04 -0.12 0.00 -0.01 50 1 0.11 -0.01 -0.07 0.07 -0.01 -0.07 -0.16 -0.01 0.02 51 1 0.07 -0.09 0.00 0.06 -0.06 -0.01 0.48 0.04 -0.03 52 1 -0.20 -0.07 0.06 -0.09 -0.04 0.02 -0.04 0.04 0.14 53 1 0.15 -0.06 0.00 0.13 -0.03 -0.02 -0.09 -0.02 0.15 46 47 48 A A A Frequencies -- 916.8488 925.2708 927.8963 Red. masses -- 1.7900 1.7440 1.7158 Frc consts -- 0.8865 0.8797 0.8704 IR Inten -- 0.1061 4.2184 6.0750 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.01 0.01 -0.05 0.03 0.05 0.02 0.08 -0.05 2 6 0.02 0.02 -0.02 0.02 0.03 0.01 -0.05 -0.09 0.02 3 6 -0.02 -0.05 0.03 -0.02 -0.07 0.01 0.05 0.06 -0.01 4 1 0.03 0.04 -0.01 -0.03 -0.04 -0.01 0.00 0.00 0.04 5 1 -0.01 0.01 0.02 0.03 0.09 -0.05 -0.07 -0.10 0.05 6 6 0.04 0.02 -0.02 0.04 0.02 -0.02 -0.03 -0.02 0.02 7 1 0.00 -0.06 0.02 -0.03 -0.14 0.09 0.05 0.15 -0.09 8 1 -0.02 -0.11 0.04 0.04 -0.04 0.04 -0.03 0.03 -0.04 9 6 -0.01 0.04 -0.02 -0.01 0.06 -0.01 0.00 -0.05 0.01 10 1 0.05 -0.02 0.00 0.10 -0.12 0.03 -0.10 0.14 -0.04 11 1 0.07 -0.06 0.01 0.05 0.00 -0.01 -0.04 0.00 0.01 12 1 -0.22 0.11 0.02 -0.27 0.11 -0.03 0.29 -0.11 0.03 13 1 -0.01 -0.06 0.05 0.08 -0.14 0.03 -0.10 0.17 -0.04 14 1 0.04 -0.10 0.03 -0.06 -0.07 0.00 0.05 0.10 0.00 15 6 0.02 -0.01 0.03 -0.04 0.01 0.02 0.02 0.00 0.03 16 6 -0.07 -0.01 -0.07 0.03 -0.02 -0.02 -0.05 -0.03 -0.06 17 1 0.04 -0.01 0.04 0.12 0.01 0.07 0.00 -0.02 0.02 18 1 0.04 0.03 0.02 -0.08 -0.03 -0.15 0.03 0.04 0.01 19 6 0.05 -0.03 0.04 0.00 0.00 0.00 0.04 -0.03 0.03 20 1 -0.08 -0.04 -0.05 0.08 -0.01 0.13 -0.06 -0.07 -0.01 21 1 -0.12 -0.07 -0.09 -0.13 -0.01 -0.04 -0.14 -0.10 -0.09 22 6 0.04 0.06 0.03 -0.02 0.00 0.01 0.03 0.06 0.03 23 1 0.01 -0.10 0.02 0.07 0.13 0.04 0.02 -0.07 0.02 24 1 -0.02 -0.15 0.00 -0.05 -0.10 -0.04 -0.04 -0.16 -0.01 25 1 -0.04 0.40 -0.09 0.05 -0.05 -0.05 -0.02 0.35 -0.09 26 1 -0.07 -0.07 -0.09 0.04 0.16 -0.04 -0.06 -0.03 -0.09 27 1 -0.10 -0.14 -0.05 0.05 -0.13 -0.01 -0.08 -0.14 -0.05 28 6 -0.01 0.01 0.02 0.06 -0.07 -0.03 0.03 0.01 -0.04 29 6 0.03 -0.01 -0.02 -0.08 0.09 0.03 -0.04 0.00 0.04 30 1 -0.04 0.04 0.01 0.02 0.00 -0.04 0.11 -0.15 -0.03 31 1 0.01 -0.01 -0.03 0.10 -0.07 -0.03 -0.12 0.07 0.09 32 6 0.00 0.02 0.01 0.02 -0.07 -0.04 0.00 -0.02 -0.01 33 1 0.00 0.01 0.04 -0.15 0.08 0.00 0.04 -0.06 -0.10 34 1 0.07 -0.08 0.00 -0.18 0.07 0.00 -0.16 0.16 -0.01 35 6 -0.03 0.00 0.00 0.09 -0.03 0.01 0.04 0.01 -0.02 36 1 -0.03 0.02 0.00 -0.13 -0.06 -0.08 0.11 -0.03 0.01 37 1 0.09 0.02 0.03 -0.14 -0.05 -0.08 -0.20 -0.01 -0.07 38 1 -0.07 -0.06 -0.10 0.32 0.29 0.28 0.09 0.05 0.17 39 1 0.01 -0.03 -0.05 -0.20 0.03 0.00 0.05 0.07 0.14 40 1 0.09 0.03 0.03 -0.19 0.06 -0.05 -0.19 -0.09 -0.06 41 6 -0.02 0.01 -0.04 0.00 0.02 -0.04 0.01 0.03 0.05 42 6 0.01 -0.01 0.12 0.02 -0.02 -0.01 -0.02 -0.03 -0.01 43 1 0.02 -0.01 -0.04 0.00 -0.03 0.05 0.03 -0.04 0.15 44 1 -0.01 0.01 -0.07 -0.03 -0.01 -0.08 -0.02 -0.05 -0.11 45 6 -0.06 0.00 -0.07 0.01 0.00 0.00 0.00 0.00 0.01 46 1 -0.03 0.02 0.24 0.02 0.03 0.08 0.02 0.05 0.08 47 1 -0.06 0.03 0.09 -0.01 0.03 -0.09 -0.02 0.03 -0.13 48 6 0.05 0.01 -0.08 -0.01 0.02 0.01 0.00 0.02 0.01 49 1 -0.19 -0.01 0.09 -0.05 0.00 0.07 -0.06 0.00 0.07 50 1 -0.10 -0.01 -0.02 0.07 0.00 -0.06 0.09 0.00 -0.10 51 1 0.50 -0.01 -0.02 -0.03 -0.05 0.01 -0.06 -0.07 0.00 52 1 -0.16 0.00 0.17 -0.10 -0.04 0.01 -0.09 -0.05 -0.01 53 1 -0.01 -0.05 0.15 0.09 -0.03 -0.02 0.15 -0.03 -0.05 49 50 51 A A A Frequencies -- 947.8906 954.9620 981.9015 Red. masses -- 1.4949 1.2715 1.7536 Frc consts -- 0.7914 0.6832 0.9961 IR Inten -- 4.9696 1.9468 3.5149 Atom AN X Y Z X Y Z X Y Z 1 7 0.06 0.03 0.05 -0.04 0.01 -0.02 0.12 -0.07 0.02 2 6 0.00 -0.02 0.08 0.00 0.03 0.02 0.05 -0.01 0.02 3 6 0.01 0.02 -0.06 0.00 -0.03 -0.01 -0.05 0.03 -0.02 4 1 -0.19 -0.16 0.00 -0.08 -0.02 -0.02 -0.01 -0.02 -0.01 5 1 0.14 0.09 -0.15 0.09 -0.01 -0.04 0.08 0.01 -0.03 6 6 -0.02 -0.01 0.00 0.01 -0.01 -0.01 -0.03 0.01 -0.01 7 1 -0.06 -0.10 0.13 0.00 -0.14 0.09 -0.07 0.03 0.02 8 1 0.06 0.30 -0.08 0.04 0.08 -0.01 -0.05 0.12 -0.03 9 6 0.01 -0.02 0.05 0.00 0.03 0.01 0.02 -0.02 0.02 10 1 0.02 -0.15 0.07 0.06 -0.14 0.06 -0.03 -0.03 0.03 11 1 -0.11 0.28 -0.08 0.00 0.09 -0.03 -0.04 0.10 -0.03 12 1 0.17 -0.14 -0.12 -0.10 0.02 -0.06 0.08 -0.06 -0.03 13 1 0.17 -0.08 -0.11 0.10 -0.10 -0.01 0.06 -0.03 -0.03 14 1 -0.23 0.18 -0.09 -0.11 0.02 -0.03 -0.04 0.04 -0.02 15 6 -0.01 -0.01 -0.07 0.01 0.01 0.04 -0.09 -0.04 0.00 16 6 -0.03 -0.02 0.03 0.00 0.00 -0.02 0.03 0.03 -0.01 17 1 -0.11 0.07 -0.09 0.08 -0.05 0.05 0.11 -0.23 0.02 18 1 0.01 -0.04 0.10 -0.01 0.01 -0.07 0.01 0.21 -0.13 19 6 0.00 -0.01 0.01 0.01 0.00 0.00 0.02 0.01 -0.02 20 1 -0.09 -0.07 -0.13 0.03 0.03 0.04 0.19 0.28 0.13 21 1 0.16 0.04 0.07 -0.08 -0.07 -0.05 -0.12 -0.08 -0.06 22 6 0.02 0.02 -0.02 0.00 0.01 0.02 -0.05 -0.02 0.02 23 1 -0.08 -0.14 -0.06 0.03 0.03 0.03 0.16 0.24 0.14 24 1 0.11 0.12 0.06 -0.06 -0.09 -0.03 -0.14 -0.08 -0.07 25 1 -0.06 0.04 0.07 0.02 0.07 -0.05 0.09 -0.19 -0.05 26 1 -0.03 -0.15 0.06 0.00 0.05 -0.05 0.07 0.26 -0.04 27 1 -0.04 0.19 0.02 0.00 -0.11 -0.02 0.10 -0.17 -0.01 28 6 0.01 0.00 0.01 0.02 0.02 -0.06 -0.06 0.07 0.01 29 6 -0.04 0.01 -0.01 0.02 -0.02 0.04 -0.02 -0.03 -0.01 30 1 -0.02 0.01 0.01 0.00 -0.21 -0.06 -0.06 -0.03 0.01 31 1 -0.01 0.00 0.00 -0.04 0.09 0.16 0.06 0.09 0.10 32 6 -0.01 -0.02 -0.02 0.00 0.00 0.02 -0.02 -0.02 0.00 33 1 -0.08 0.02 0.00 0.23 -0.08 -0.03 0.14 -0.05 0.01 34 1 -0.08 -0.01 -0.02 -0.15 0.12 -0.02 -0.06 0.02 -0.02 35 6 0.04 0.00 0.01 -0.01 0.02 -0.04 0.01 0.03 0.00 36 1 -0.07 -0.02 -0.03 0.23 -0.02 0.04 0.13 -0.04 0.00 37 1 -0.03 -0.02 -0.02 -0.18 0.06 -0.03 -0.06 0.02 -0.02 38 1 0.11 0.09 0.08 -0.08 -0.10 0.05 -0.06 -0.07 0.00 39 1 -0.06 0.01 -0.01 0.15 0.06 0.16 0.13 0.04 0.09 40 1 -0.03 0.04 0.00 -0.15 -0.15 -0.05 0.00 -0.06 0.01 41 6 0.00 0.00 -0.05 0.00 -0.06 0.00 0.04 0.03 -0.03 42 6 0.00 0.00 0.04 0.00 0.04 0.01 -0.04 -0.01 0.02 43 1 -0.04 0.01 -0.02 -0.13 0.08 -0.11 0.12 -0.03 0.00 44 1 0.01 0.02 -0.02 0.13 0.06 0.10 -0.10 -0.03 0.01 45 6 -0.02 0.00 -0.01 -0.01 0.01 0.00 -0.02 -0.02 0.00 46 1 -0.03 -0.01 0.04 0.05 -0.05 -0.21 -0.15 0.01 0.18 47 1 -0.04 -0.01 0.11 -0.04 -0.04 0.22 0.00 0.01 -0.06 48 6 0.02 -0.01 -0.04 0.01 -0.04 0.00 0.02 0.02 -0.02 49 1 -0.05 0.00 0.02 0.11 -0.01 -0.18 -0.10 0.01 0.14 50 1 -0.08 0.00 0.06 -0.13 -0.02 0.19 0.01 0.02 -0.09 51 1 0.21 0.03 -0.01 0.03 0.12 -0.01 0.12 -0.06 -0.01 52 1 -0.02 0.02 0.07 0.21 0.08 -0.03 -0.12 -0.03 0.05 53 1 -0.07 -0.01 0.08 -0.22 0.06 0.04 0.11 -0.04 0.01 52 53 54 A A A Frequencies -- 988.9955 1001.9083 1031.8283 Red. masses -- 1.5362 1.5571 3.3850 Frc consts -- 0.8853 0.9209 2.1234 IR Inten -- 1.1344 1.7606 0.7983 Atom AN X Y Z X Y Z X Y Z 1 7 0.07 0.09 0.02 0.02 -0.01 0.13 0.02 0.00 0.00 2 6 -0.02 -0.07 0.00 0.02 0.01 -0.05 0.10 -0.08 0.01 3 6 0.02 0.00 0.01 -0.02 0.01 0.01 -0.09 0.05 -0.01 4 1 0.06 -0.03 0.04 0.21 -0.10 0.06 0.11 -0.12 0.02 5 1 -0.13 0.08 0.01 -0.14 0.12 0.03 0.12 -0.07 -0.02 6 6 0.02 0.00 0.02 -0.01 0.02 0.03 -0.06 0.03 0.00 7 1 -0.04 0.18 -0.08 -0.08 0.20 -0.08 -0.13 0.10 -0.01 8 1 0.02 -0.09 0.02 0.06 -0.23 0.08 -0.09 0.02 0.00 9 6 -0.02 -0.01 -0.02 0.01 -0.02 -0.04 0.05 -0.02 -0.01 10 1 -0.01 0.14 -0.08 -0.01 0.17 -0.10 -0.05 0.00 0.01 11 1 0.00 -0.11 0.03 -0.01 -0.23 0.07 -0.05 -0.02 0.02 12 1 0.07 0.00 0.05 -0.02 0.05 0.09 -0.04 0.01 0.01 13 1 -0.13 0.12 0.01 -0.12 0.08 0.06 0.06 -0.08 0.03 14 1 0.08 0.00 0.03 0.19 -0.11 0.06 0.08 -0.10 0.02 15 6 -0.07 0.01 -0.02 -0.03 -0.02 -0.06 0.00 0.18 -0.02 16 6 0.01 -0.04 0.00 0.00 -0.01 0.01 0.01 -0.16 0.02 17 1 0.05 -0.10 -0.01 -0.01 0.15 0.00 0.06 0.26 0.02 18 1 -0.03 0.13 -0.10 -0.03 -0.05 0.02 0.02 0.24 -0.04 19 6 0.01 -0.02 -0.01 -0.01 -0.02 0.02 0.02 -0.11 0.02 20 1 0.09 0.08 0.06 -0.03 -0.05 -0.03 0.02 -0.19 0.08 21 1 -0.09 -0.12 -0.03 0.11 0.15 0.06 -0.01 -0.12 0.04 22 6 -0.02 0.02 0.01 0.00 0.02 -0.03 -0.03 0.09 -0.03 23 1 0.10 0.09 0.09 -0.06 -0.07 -0.06 0.06 -0.04 0.06 24 1 -0.08 -0.08 -0.04 0.11 0.08 0.06 0.06 -0.04 0.05 25 1 0.05 -0.04 -0.04 -0.03 -0.05 0.06 0.03 -0.11 0.03 26 1 0.03 0.17 -0.03 0.00 -0.05 0.06 0.06 0.22 0.05 27 1 0.05 -0.07 -0.01 0.00 0.17 0.02 0.08 0.21 0.02 28 6 0.03 0.00 0.05 0.04 0.04 -0.01 -0.15 -0.08 -0.09 29 6 -0.04 -0.01 -0.03 -0.02 -0.02 -0.01 0.12 0.08 0.09 30 1 0.10 0.13 0.07 -0.16 -0.10 -0.06 -0.22 -0.08 -0.11 31 1 -0.06 -0.03 -0.08 0.12 0.07 0.14 -0.17 -0.10 -0.14 32 6 -0.01 0.00 -0.03 -0.01 -0.02 0.02 0.07 0.07 0.06 33 1 -0.23 0.01 -0.06 0.16 -0.04 0.01 0.10 0.10 0.12 34 1 0.07 -0.05 0.00 -0.28 0.03 -0.08 0.11 0.08 0.09 35 6 0.02 -0.01 0.03 0.02 0.02 -0.03 -0.05 -0.07 -0.06 36 1 -0.16 0.02 -0.01 0.20 -0.07 -0.02 -0.02 0.08 0.05 37 1 0.11 -0.07 0.01 -0.20 0.09 -0.04 0.00 0.07 0.04 38 1 0.06 0.07 -0.02 -0.01 -0.04 0.09 0.06 0.08 0.06 39 1 -0.08 -0.03 -0.09 0.11 0.06 0.14 -0.21 -0.04 -0.07 40 1 0.10 0.10 0.04 -0.14 -0.12 -0.05 -0.20 -0.02 -0.09 41 6 0.03 -0.05 -0.03 -0.01 0.00 -0.08 0.05 0.00 -0.01 42 6 -0.03 0.02 0.01 0.03 0.00 0.00 -0.05 0.00 0.00 43 1 -0.19 0.06 0.00 -0.09 -0.01 0.00 0.06 0.01 -0.05 44 1 0.21 0.07 0.01 -0.03 0.02 0.02 0.07 0.01 -0.02 45 6 -0.02 0.03 0.00 0.03 0.00 0.00 -0.04 0.00 0.01 46 1 0.08 -0.02 -0.16 -0.01 -0.01 0.04 -0.04 0.00 -0.01 47 1 -0.18 -0.01 0.23 -0.03 0.01 0.06 -0.04 0.00 -0.01 48 6 0.02 -0.04 -0.02 -0.03 0.00 -0.01 0.04 0.00 0.00 49 1 0.05 -0.03 -0.18 0.00 0.00 0.02 -0.04 -0.01 0.00 50 1 -0.13 -0.03 0.23 -0.01 0.00 0.05 -0.05 0.00 0.02 51 1 0.09 0.11 -0.01 0.08 0.01 0.00 0.00 0.00 -0.01 52 1 0.19 0.08 -0.01 -0.06 0.01 0.05 0.07 0.00 -0.03 53 1 -0.20 0.05 0.05 -0.08 -0.01 0.06 0.05 0.01 -0.03 55 56 57 A A A Frequencies -- 1037.0088 1045.3690 1046.8327 Red. masses -- 3.2902 2.9664 2.8684 Frc consts -- 2.0847 1.9100 1.8520 IR Inten -- 7.6490 11.7046 12.6020 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 0.00 0.07 0.03 0.08 0.01 0.08 -0.03 0.01 2 6 -0.08 0.06 -0.01 0.07 -0.08 0.02 -0.07 0.05 0.00 3 6 0.07 -0.05 0.00 -0.07 0.00 0.02 0.07 0.00 -0.02 4 1 -0.04 0.00 0.02 0.09 -0.08 0.03 -0.10 0.08 -0.01 5 1 -0.14 0.13 0.00 0.06 -0.04 0.00 -0.11 0.15 -0.03 6 6 0.05 -0.01 0.00 -0.11 0.10 -0.01 0.15 -0.11 0.02 7 1 0.05 -0.01 0.00 -0.06 -0.04 0.03 0.01 0.14 -0.06 8 1 0.13 -0.10 0.03 -0.07 -0.08 0.03 0.06 0.12 -0.04 9 6 -0.04 0.00 0.00 0.11 -0.05 -0.01 -0.15 0.04 0.02 10 1 0.04 0.07 -0.05 -0.12 0.14 -0.04 0.14 -0.08 0.00 11 1 0.03 -0.02 0.00 -0.13 0.09 -0.02 0.13 -0.10 0.01 12 1 0.07 -0.01 0.01 -0.02 0.00 0.02 0.12 -0.03 -0.01 13 1 -0.09 0.11 -0.02 0.13 -0.13 0.04 -0.21 0.24 -0.07 14 1 -0.01 0.07 0.00 0.16 -0.16 0.03 -0.18 0.24 -0.04 15 6 -0.01 -0.09 0.00 -0.01 -0.11 0.00 -0.02 -0.01 -0.02 16 6 0.00 0.06 -0.02 -0.03 0.07 -0.04 -0.02 -0.01 -0.01 17 1 0.06 0.02 0.05 -0.02 -0.17 -0.02 -0.02 -0.06 -0.03 18 1 -0.05 -0.18 -0.02 -0.03 -0.15 -0.01 0.04 0.10 0.03 19 6 -0.01 0.06 0.01 0.02 0.19 0.00 0.03 0.03 0.01 20 1 -0.06 -0.04 -0.05 -0.11 -0.03 -0.11 0.01 0.04 -0.01 21 1 0.03 0.18 0.01 -0.10 -0.03 -0.08 -0.03 -0.05 -0.02 22 6 0.02 -0.05 0.00 0.04 -0.15 0.05 -0.01 -0.03 0.00 23 1 -0.06 0.01 -0.07 0.02 0.19 0.00 0.08 0.10 0.06 24 1 0.06 0.09 0.02 0.01 0.18 -0.01 0.00 0.06 0.01 25 1 -0.03 0.02 0.02 -0.02 0.08 -0.03 0.02 -0.08 0.00 26 1 -0.03 -0.17 0.01 -0.06 -0.30 -0.05 0.02 0.03 0.01 27 1 -0.04 -0.02 0.00 -0.08 -0.30 -0.02 0.03 -0.05 0.01 28 6 -0.03 -0.03 -0.03 -0.04 -0.04 -0.03 -0.07 -0.01 -0.02 29 6 0.03 0.02 0.03 0.03 0.03 0.03 -0.01 0.05 0.03 30 1 -0.10 -0.07 -0.04 -0.08 -0.01 -0.04 -0.10 -0.02 -0.03 31 1 -0.06 -0.02 0.00 -0.14 -0.04 -0.08 -0.05 -0.02 -0.04 32 6 0.03 0.03 0.03 0.07 0.05 0.05 0.16 0.05 0.08 33 1 -0.01 0.03 0.01 -0.08 0.05 0.02 -0.12 0.07 0.02 34 1 0.00 0.05 0.02 -0.03 0.04 0.02 -0.12 0.08 0.00 35 6 -0.02 -0.03 -0.03 -0.03 -0.07 -0.04 -0.08 -0.09 -0.08 36 1 0.02 0.02 0.02 -0.01 0.07 0.04 0.20 0.05 0.09 37 1 -0.03 0.05 0.02 0.04 0.03 0.04 0.18 0.06 0.09 38 1 0.03 0.04 0.05 0.07 0.08 0.06 0.00 0.02 0.02 39 1 -0.09 -0.01 -0.02 -0.20 -0.04 -0.07 -0.22 -0.07 -0.09 40 1 -0.12 -0.02 -0.05 -0.16 0.00 -0.08 -0.22 -0.07 -0.12 41 6 0.23 0.00 -0.07 -0.02 0.00 0.00 -0.05 0.00 0.00 42 6 -0.19 -0.01 0.02 0.02 -0.01 0.01 0.04 0.00 0.01 43 1 0.26 0.00 -0.09 -0.14 0.00 0.11 -0.07 -0.01 0.03 44 1 0.27 0.03 -0.05 0.05 0.01 -0.07 -0.12 -0.01 0.07 45 6 -0.18 -0.01 0.02 0.05 0.02 -0.02 0.10 0.00 -0.02 46 1 -0.16 0.00 -0.02 0.07 0.01 -0.01 -0.05 0.00 0.10 47 1 -0.19 0.02 -0.05 -0.10 0.01 0.11 0.03 -0.01 0.06 48 6 0.15 0.01 0.03 -0.05 -0.02 -0.01 -0.08 0.00 -0.02 49 1 -0.13 -0.01 -0.04 0.06 -0.01 -0.08 0.06 0.01 0.04 50 1 -0.13 0.00 -0.05 0.03 -0.01 0.07 0.08 0.01 -0.03 51 1 -0.14 -0.01 -0.02 0.04 0.03 0.00 0.10 -0.01 0.01 52 1 0.27 -0.01 -0.17 -0.03 0.02 0.04 -0.18 0.00 0.11 53 1 0.27 0.03 -0.18 -0.15 0.00 0.06 -0.13 -0.03 0.10 58 59 60 A A A Frequencies -- 1052.9491 1054.4024 1062.0544 Red. masses -- 2.5768 2.5875 2.4830 Frc consts -- 1.6833 1.6949 1.6501 IR Inten -- 2.6502 1.6364 11.3497 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.04 0.00 2 6 0.07 -0.03 0.00 -0.02 0.01 0.00 0.10 -0.06 0.00 3 6 -0.03 0.11 -0.04 0.01 0.00 -0.01 -0.05 0.14 -0.04 4 1 0.10 -0.07 0.01 0.00 0.00 0.01 0.14 -0.08 0.02 5 1 0.08 -0.06 0.00 -0.02 0.02 0.00 0.13 -0.12 0.02 6 6 0.05 -0.13 0.05 0.03 -0.03 0.00 0.01 -0.11 0.04 7 1 -0.07 0.20 -0.08 -0.02 0.04 -0.01 -0.05 0.14 -0.06 8 1 -0.07 0.17 -0.06 0.03 0.01 0.00 -0.11 0.18 -0.07 9 6 -0.08 0.05 -0.01 -0.03 0.01 0.00 -0.04 0.05 -0.01 10 1 0.11 -0.24 0.07 0.03 -0.02 0.00 0.07 -0.25 0.09 11 1 0.10 -0.27 0.09 0.03 -0.03 0.00 0.07 -0.24 0.09 12 1 -0.12 0.07 0.01 0.03 -0.01 0.00 -0.16 0.08 0.00 13 1 -0.10 0.04 0.02 -0.05 0.05 -0.02 -0.03 -0.04 0.04 14 1 -0.08 0.02 0.00 -0.04 0.05 -0.01 -0.05 -0.05 0.01 15 6 0.00 0.02 -0.01 0.00 0.03 -0.01 0.01 -0.12 0.02 16 6 -0.05 -0.05 -0.04 -0.02 -0.04 -0.02 0.09 0.14 0.05 17 1 -0.03 0.06 -0.01 0.04 0.06 0.01 0.01 -0.19 0.01 18 1 0.00 0.03 0.01 0.00 0.04 -0.02 -0.03 -0.20 0.00 19 6 0.05 0.13 0.03 0.02 0.04 0.02 -0.09 -0.09 -0.06 20 1 -0.10 -0.14 -0.06 -0.05 -0.09 -0.03 0.09 0.17 0.04 21 1 -0.10 -0.10 -0.06 -0.04 -0.02 -0.02 0.12 0.20 0.06 22 6 0.01 -0.10 0.02 0.00 -0.03 0.00 0.02 0.07 0.01 23 1 0.08 0.19 0.04 0.04 0.08 0.02 -0.18 -0.26 -0.12 24 1 0.09 0.21 0.06 0.06 0.09 0.04 -0.17 -0.26 -0.12 25 1 0.00 -0.05 0.01 0.00 -0.06 0.01 -0.03 0.22 -0.04 26 1 -0.01 -0.15 0.01 0.01 -0.04 0.02 -0.05 0.00 -0.06 27 1 -0.01 -0.13 0.01 0.01 -0.01 0.01 -0.07 0.01 -0.03 28 6 -0.01 -0.02 -0.02 -0.04 -0.03 -0.04 -0.02 -0.02 -0.01 29 6 0.07 -0.02 0.00 0.11 -0.02 0.02 0.02 0.01 0.01 30 1 -0.07 -0.02 -0.03 -0.06 -0.07 -0.04 -0.04 0.01 -0.02 31 1 -0.02 -0.02 -0.03 -0.09 -0.03 -0.04 -0.04 -0.03 -0.05 32 6 -0.10 0.00 -0.03 -0.14 0.00 -0.04 0.01 0.02 0.01 33 1 0.15 -0.02 0.04 0.18 -0.03 0.04 -0.01 0.01 0.01 34 1 0.08 -0.04 0.01 0.21 -0.03 0.05 0.02 0.01 0.01 35 6 0.05 0.04 0.03 0.07 0.05 0.05 0.00 -0.02 -0.01 36 1 -0.16 0.00 -0.06 -0.27 0.01 -0.07 -0.05 0.03 0.01 37 1 -0.19 0.01 -0.05 -0.27 0.01 -0.07 -0.02 0.01 0.01 38 1 0.05 0.03 0.04 0.08 0.06 0.06 0.05 0.05 0.04 39 1 0.06 0.05 0.06 0.07 0.06 0.07 -0.08 -0.01 -0.02 40 1 0.05 0.04 0.04 0.07 0.06 0.05 -0.06 0.01 -0.02 41 6 -0.06 0.00 0.00 0.08 0.00 0.00 0.02 0.01 0.00 42 6 0.05 0.00 -0.08 -0.09 0.00 0.13 -0.02 -0.01 0.03 43 1 -0.09 0.00 0.04 0.12 0.01 -0.05 0.00 -0.01 0.06 44 1 -0.07 -0.01 -0.02 0.13 0.02 0.01 0.07 0.00 -0.08 45 6 -0.08 0.00 0.09 0.13 0.01 -0.14 0.02 0.01 -0.03 46 1 0.11 0.00 -0.14 -0.15 0.01 0.21 0.03 0.01 0.01 47 1 0.09 0.00 -0.12 -0.16 0.00 0.21 -0.10 0.00 0.08 48 6 0.08 0.00 -0.02 -0.13 -0.01 0.02 -0.02 -0.01 0.00 49 1 -0.16 -0.01 0.16 0.25 0.01 -0.27 0.05 -0.01 -0.09 50 1 -0.16 0.00 0.17 0.25 0.01 -0.25 0.04 -0.01 -0.02 51 1 0.11 0.01 -0.01 -0.15 0.00 0.02 -0.03 0.01 0.00 52 1 0.09 0.01 0.00 -0.14 -0.01 0.01 0.01 0.01 -0.01 53 1 0.08 0.00 0.00 -0.15 0.00 0.01 -0.05 0.01 0.00 61 62 63 A A A Frequencies -- 1066.0427 1126.1298 1127.6066 Red. masses -- 2.4248 2.1402 2.1043 Frc consts -- 1.6236 1.5991 1.5764 IR Inten -- 17.8687 4.5782 5.2940 Atom AN X Y Z X Y Z X Y Z 1 7 0.05 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 2 6 -0.08 0.04 0.00 0.08 -0.01 0.01 0.02 0.00 -0.01 3 6 0.04 -0.10 0.03 -0.10 -0.06 0.02 -0.02 -0.01 0.02 4 1 -0.09 0.09 -0.01 0.04 -0.04 -0.01 0.01 0.02 -0.01 5 1 -0.13 0.11 0.00 0.05 0.13 -0.06 0.02 -0.01 0.01 6 6 0.03 0.06 -0.03 0.10 0.05 -0.02 0.02 0.01 -0.01 7 1 0.02 -0.05 0.02 -0.19 0.11 0.00 -0.02 0.01 -0.01 8 1 0.07 -0.09 0.04 -0.06 0.03 0.02 -0.05 0.03 0.00 9 6 -0.01 -0.04 0.01 -0.06 -0.05 0.02 -0.01 -0.01 0.01 10 1 -0.02 0.21 -0.09 0.05 0.19 -0.10 0.01 0.03 -0.01 11 1 -0.03 0.15 -0.07 0.00 0.09 -0.07 0.01 0.04 -0.02 12 1 0.18 -0.08 0.01 0.26 -0.12 0.02 0.06 -0.03 0.00 13 1 -0.04 0.10 -0.05 -0.13 0.21 -0.09 -0.02 0.04 -0.03 14 1 0.01 0.10 -0.01 -0.03 0.20 -0.02 -0.02 0.06 -0.01 15 6 -0.01 -0.06 0.00 -0.02 0.06 -0.03 0.02 -0.01 -0.02 16 6 0.04 0.07 0.03 0.08 -0.04 0.07 -0.03 0.00 0.01 17 1 0.00 -0.13 -0.01 -0.01 0.02 -0.04 -0.11 -0.07 -0.08 18 1 0.00 -0.05 0.00 -0.06 -0.01 -0.07 0.08 0.09 0.12 19 6 -0.03 -0.05 -0.03 -0.08 0.05 -0.07 0.03 -0.01 -0.01 20 1 0.07 0.14 0.03 0.02 -0.13 0.03 0.01 0.13 -0.03 21 1 0.05 0.07 0.03 0.01 -0.13 0.04 0.01 -0.10 -0.01 22 6 0.00 0.04 0.00 0.06 -0.02 0.05 -0.02 0.00 0.00 23 1 -0.05 -0.10 -0.02 -0.13 -0.07 -0.08 0.07 0.03 0.07 24 1 -0.11 -0.14 -0.07 -0.12 -0.07 -0.11 -0.04 0.00 -0.01 25 1 0.00 0.06 -0.02 -0.03 0.29 -0.05 0.02 -0.05 -0.02 26 1 -0.01 0.06 -0.03 -0.09 -0.20 -0.11 0.02 0.09 0.00 27 1 -0.01 0.01 -0.01 -0.14 -0.21 -0.04 0.04 -0.02 0.00 28 6 -0.08 -0.06 -0.06 -0.02 -0.05 -0.02 0.02 0.04 0.06 29 6 0.16 -0.02 0.04 -0.02 0.08 0.02 0.03 -0.08 -0.07 30 1 -0.16 -0.07 -0.08 -0.08 0.03 -0.03 -0.13 0.10 0.03 31 1 -0.14 -0.07 -0.10 0.13 -0.07 -0.04 0.07 0.02 0.00 32 6 -0.11 0.05 0.00 0.01 -0.08 -0.03 -0.02 0.08 0.07 33 1 0.14 -0.01 0.05 0.11 0.08 0.10 -0.01 -0.05 0.00 34 1 0.17 0.00 0.04 0.00 0.01 0.03 -0.16 -0.12 -0.11 35 6 0.05 0.00 0.01 -0.02 0.05 0.02 0.03 -0.05 -0.04 36 1 -0.28 0.06 -0.05 0.14 -0.10 -0.02 -0.07 0.05 -0.02 37 1 -0.29 0.06 -0.04 0.07 -0.02 -0.02 -0.17 0.12 0.02 38 1 0.14 0.13 0.12 -0.14 -0.13 -0.10 0.16 0.13 0.16 39 1 -0.08 0.03 0.03 0.20 0.02 0.05 -0.18 0.01 0.02 40 1 -0.07 0.06 -0.01 0.13 -0.05 0.06 -0.23 0.00 -0.10 41 6 -0.08 0.00 0.00 -0.03 0.00 -0.01 -0.09 0.00 -0.02 42 6 0.07 0.00 -0.08 0.03 0.00 0.04 0.09 0.00 0.12 43 1 -0.14 -0.01 0.07 -0.02 0.00 -0.02 -0.04 0.00 -0.07 44 1 -0.12 -0.01 0.04 -0.01 0.01 -0.01 -0.04 0.01 -0.07 45 6 0.00 0.00 0.08 -0.03 0.00 -0.03 -0.09 0.00 -0.10 46 1 0.06 0.00 -0.06 0.05 0.00 0.00 0.19 0.00 -0.01 47 1 0.06 0.00 -0.06 0.05 0.01 0.00 0.16 0.02 0.00 48 6 0.01 0.00 -0.03 0.01 0.00 0.03 0.05 0.00 0.09 49 1 -0.10 0.00 0.18 0.01 0.00 -0.07 0.03 0.01 -0.22 50 1 -0.10 0.00 0.17 0.01 -0.01 -0.06 0.03 -0.02 -0.19 51 1 0.19 0.01 -0.01 -0.11 0.00 0.01 -0.36 -0.01 0.03 52 1 -0.05 0.02 0.08 0.07 -0.01 -0.07 0.21 -0.04 -0.22 53 1 -0.04 -0.02 0.08 0.05 0.02 -0.07 0.18 0.06 -0.22 64 65 66 A A A Frequencies -- 1136.0429 1155.0546 1172.6791 Red. masses -- 1.9399 2.5062 1.7753 Frc consts -- 1.4751 1.9700 1.4384 IR Inten -- 5.0644 4.0366 2.2315 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 -0.02 0.00 0.07 0.03 0.02 -0.04 0.02 -0.01 2 6 -0.06 0.03 0.04 -0.07 0.01 0.06 0.08 0.01 0.05 3 6 0.07 0.02 -0.06 0.08 0.02 -0.07 -0.08 -0.03 -0.03 4 1 -0.08 -0.17 0.05 -0.12 -0.13 0.05 0.03 -0.25 0.04 5 1 -0.03 0.15 -0.08 -0.06 0.19 -0.09 0.15 0.11 -0.10 6 6 -0.07 -0.02 0.05 -0.06 -0.02 0.06 0.05 0.04 0.03 7 1 0.00 0.03 0.02 0.00 0.04 0.03 -0.22 0.07 0.06 8 1 0.21 -0.10 0.02 0.21 -0.05 0.00 0.08 -0.03 0.04 9 6 0.04 0.03 -0.04 0.04 0.02 -0.04 -0.03 -0.03 -0.01 10 1 0.00 -0.06 -0.01 0.00 -0.03 -0.03 0.10 0.11 -0.10 11 1 -0.06 -0.15 0.07 -0.08 -0.15 0.07 -0.06 -0.06 0.00 12 1 -0.18 0.11 0.03 -0.16 0.11 0.04 0.12 -0.03 0.06 13 1 0.02 -0.11 0.09 0.00 -0.09 0.09 -0.13 0.14 -0.02 14 1 0.11 -0.18 0.04 0.12 -0.18 0.04 0.07 0.06 0.01 15 6 -0.01 0.08 -0.06 0.03 -0.06 -0.01 0.01 -0.03 0.04 16 6 0.06 -0.05 0.10 -0.04 0.04 -0.01 -0.02 0.03 -0.04 17 1 -0.11 -0.01 -0.12 -0.08 -0.12 -0.06 0.03 -0.06 0.04 18 1 0.02 0.11 0.04 0.07 0.01 0.11 -0.03 -0.11 -0.04 19 6 -0.05 0.05 -0.08 0.04 -0.02 0.01 0.02 -0.02 0.04 20 1 0.05 -0.02 0.00 -0.02 0.12 -0.06 -0.02 0.01 0.00 21 1 0.03 -0.25 0.04 0.01 -0.02 -0.02 -0.03 0.07 -0.04 22 6 0.04 -0.01 0.06 -0.03 0.01 -0.01 -0.02 0.00 -0.03 23 1 -0.07 -0.04 -0.01 0.09 0.02 0.08 0.02 0.00 -0.01 24 1 -0.18 -0.06 -0.13 -0.03 0.01 0.01 0.06 0.00 0.05 25 1 0.00 0.26 -0.07 0.03 -0.11 -0.01 0.00 -0.09 0.03 26 1 -0.07 -0.12 -0.12 0.04 0.13 0.02 0.03 0.04 0.05 27 1 -0.11 -0.25 -0.04 0.07 0.02 0.01 0.04 0.10 0.01 28 6 0.01 0.03 0.01 -0.05 -0.08 -0.08 0.03 0.05 -0.06 29 6 0.01 -0.05 -0.02 0.00 0.11 0.09 -0.02 -0.05 0.05 30 1 0.05 -0.02 0.02 -0.06 -0.10 -0.09 0.23 -0.17 -0.01 31 1 -0.05 0.05 0.04 -0.13 -0.07 -0.07 -0.21 0.13 0.11 32 6 -0.01 0.04 0.02 0.02 -0.09 -0.06 0.01 0.05 -0.05 33 1 -0.06 -0.05 -0.05 0.03 0.09 0.05 -0.07 -0.11 -0.15 34 1 0.00 -0.01 -0.02 0.09 0.13 0.11 0.10 0.14 0.06 35 6 0.01 -0.03 -0.01 -0.03 0.06 0.04 -0.01 -0.03 0.03 36 1 -0.06 0.05 0.01 0.07 -0.07 0.00 -0.11 0.11 0.09 37 1 -0.04 0.02 0.01 0.12 -0.11 -0.04 0.07 -0.14 -0.01 38 1 0.07 0.06 0.05 -0.17 -0.13 -0.15 0.04 0.06 -0.05 39 1 -0.10 -0.01 -0.02 0.21 -0.01 0.00 -0.11 -0.06 -0.11 40 1 -0.07 0.02 -0.03 0.23 -0.01 0.10 0.07 0.10 0.03 41 6 0.01 -0.05 0.00 -0.09 0.00 -0.03 -0.01 -0.07 0.00 42 6 -0.01 0.05 -0.01 0.08 0.00 0.07 0.01 0.07 0.00 43 1 0.07 0.05 -0.23 -0.12 -0.01 0.02 -0.02 0.06 -0.22 44 1 -0.04 0.03 0.24 -0.08 0.01 -0.02 0.00 0.03 0.22 45 6 0.01 -0.04 0.01 -0.06 0.00 -0.07 0.00 -0.06 0.00 46 1 -0.19 -0.04 0.04 0.11 -0.01 0.03 -0.17 -0.06 -0.02 47 1 0.17 -0.03 -0.03 0.11 0.01 0.04 0.20 -0.04 0.02 48 6 0.00 0.03 -0.01 0.03 0.00 0.05 0.00 0.04 0.00 49 1 0.01 0.03 0.12 0.00 0.01 -0.11 0.04 0.04 0.13 50 1 -0.02 0.03 -0.11 0.00 -0.01 -0.11 -0.05 0.03 -0.14 51 1 0.02 -0.05 0.00 -0.21 -0.01 0.02 -0.01 -0.07 0.00 52 1 -0.10 -0.03 0.02 0.12 -0.03 -0.13 -0.12 -0.04 0.00 53 1 0.08 -0.02 0.00 0.11 0.03 -0.13 0.14 -0.02 -0.02 67 68 69 A A A Frequencies -- 1189.0037 1207.3545 1213.7979 Red. masses -- 1.9601 1.9444 1.9549 Frc consts -- 1.6326 1.6700 1.6970 IR Inten -- 4.1318 2.2342 2.3669 Atom AN X Y Z X Y Z X Y Z 1 7 -0.08 0.04 -0.02 -0.02 -0.08 -0.02 -0.03 -0.02 0.09 2 6 0.03 0.01 0.04 0.01 0.05 0.07 0.00 0.00 -0.07 3 6 -0.04 -0.02 -0.03 -0.01 -0.03 -0.08 -0.01 0.03 0.07 4 1 -0.02 -0.14 0.02 -0.15 -0.11 0.00 0.19 -0.01 0.02 5 1 0.10 0.05 -0.06 0.15 0.06 -0.08 -0.08 -0.09 0.08 6 6 0.03 0.03 0.03 0.02 0.03 0.07 0.00 -0.02 -0.07 7 1 -0.12 -0.01 0.06 -0.17 0.00 0.10 0.13 -0.03 -0.07 8 1 0.08 -0.02 0.02 0.19 0.04 0.00 -0.16 -0.09 0.03 9 6 -0.02 -0.02 -0.02 -0.01 -0.02 -0.05 0.00 0.01 0.05 10 1 0.08 0.06 -0.07 0.14 0.04 -0.10 -0.10 -0.03 0.08 11 1 -0.06 -0.05 0.01 -0.15 -0.09 0.02 0.16 0.06 -0.02 12 1 0.06 0.00 0.05 0.02 0.04 0.09 0.02 -0.06 -0.08 13 1 -0.09 0.08 0.00 -0.15 0.09 0.05 0.11 -0.05 -0.06 14 1 0.07 0.01 0.01 0.17 -0.06 0.04 -0.16 0.09 -0.03 15 6 0.10 -0.02 -0.04 0.01 0.01 0.00 0.04 -0.01 -0.07 16 6 -0.09 0.04 0.05 0.00 -0.01 0.01 -0.05 -0.01 0.08 17 1 -0.27 -0.09 -0.19 -0.01 0.04 0.00 -0.11 0.18 -0.08 18 1 0.10 -0.11 0.23 0.03 0.05 0.02 0.06 -0.04 0.15 19 6 0.09 -0.03 -0.04 -0.01 0.00 -0.01 0.05 0.00 -0.08 20 1 -0.09 0.19 -0.18 0.02 0.02 0.02 -0.06 0.12 -0.13 21 1 0.09 -0.22 0.01 0.02 -0.01 0.01 0.18 -0.11 0.08 22 6 -0.06 0.01 0.03 0.00 0.00 0.01 -0.03 0.00 0.05 23 1 0.15 -0.05 0.19 -0.01 0.00 -0.01 0.08 -0.08 0.15 24 1 -0.16 0.04 -0.05 -0.01 0.01 -0.01 -0.16 0.12 -0.07 25 1 0.08 -0.10 -0.07 0.00 0.02 -0.01 0.07 0.02 -0.10 26 1 0.04 0.25 -0.04 -0.01 -0.01 -0.01 0.00 0.17 -0.09 27 1 0.10 -0.13 0.01 -0.01 -0.02 0.00 0.04 -0.22 0.00 28 6 0.01 -0.05 0.05 0.00 0.04 -0.02 0.03 0.03 -0.07 29 6 0.01 0.05 -0.05 -0.02 -0.05 0.02 -0.02 -0.04 0.08 30 1 -0.13 0.14 0.02 0.11 -0.08 0.00 -0.04 -0.20 -0.08 31 1 0.09 -0.11 -0.10 0.08 0.07 0.10 -0.07 0.10 0.11 32 6 -0.01 -0.04 0.04 0.00 0.04 -0.02 0.02 0.04 -0.08 33 1 0.05 0.10 0.13 0.05 -0.09 -0.08 -0.01 -0.12 -0.15 34 1 -0.06 -0.14 -0.05 0.06 0.06 0.03 -0.02 0.21 0.06 35 6 0.01 0.02 -0.03 0.00 -0.03 0.02 -0.02 -0.02 0.05 36 1 0.06 -0.10 -0.08 -0.02 0.08 0.07 -0.04 0.12 0.13 37 1 -0.04 0.12 0.02 0.01 -0.07 -0.01 0.01 -0.19 -0.06 38 1 -0.03 -0.05 0.05 0.05 0.06 -0.01 0.01 0.05 -0.11 39 1 0.09 0.05 0.09 -0.10 -0.04 -0.07 -0.08 -0.08 -0.14 40 1 -0.07 -0.09 -0.03 0.02 0.07 0.01 0.15 0.13 0.07 41 6 0.05 -0.01 0.03 0.00 0.11 0.01 0.01 0.02 -0.02 42 6 -0.06 0.01 -0.04 -0.01 -0.11 0.00 0.00 -0.02 0.00 43 1 0.12 0.02 -0.07 0.18 -0.07 0.14 0.00 -0.02 0.06 44 1 0.12 0.00 -0.02 -0.14 -0.06 -0.20 -0.03 0.00 0.00 45 6 0.03 -0.01 0.04 0.00 0.11 0.00 0.00 0.02 0.00 46 1 -0.06 0.00 -0.05 0.22 0.09 0.12 0.00 0.01 0.05 47 1 -0.02 -0.01 -0.04 -0.20 0.05 -0.15 -0.04 0.02 -0.03 48 6 -0.01 0.00 -0.03 0.00 -0.07 0.00 0.00 -0.01 0.00 49 1 0.02 0.00 0.06 -0.14 -0.08 -0.17 -0.04 -0.01 -0.02 50 1 0.01 0.01 0.03 0.16 -0.05 0.18 0.02 -0.01 0.04 51 1 0.11 -0.01 -0.01 0.01 0.14 -0.01 -0.01 0.03 0.00 52 1 -0.08 0.01 0.07 0.22 0.08 0.00 0.04 0.01 0.00 53 1 -0.04 -0.02 0.07 -0.25 0.05 0.02 -0.04 0.01 0.00 70 71 72 A A A Frequencies -- 1258.1349 1266.4949 1283.0348 Red. masses -- 1.3136 1.2846 1.2862 Frc consts -- 1.2251 1.2140 1.2475 IR Inten -- 0.6294 0.5171 2.3899 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 0.01 0.00 0.02 -0.02 0.00 -0.02 -0.04 -0.01 2 6 0.01 0.00 0.02 0.00 0.00 -0.01 0.01 0.02 0.04 3 6 -0.01 0.02 0.02 0.00 0.01 0.00 0.00 -0.02 0.00 4 1 0.09 -0.25 0.07 0.00 0.01 -0.01 -0.05 -0.15 0.03 5 1 -0.03 0.18 -0.06 0.01 -0.03 0.01 0.02 0.18 -0.08 6 6 -0.01 -0.02 -0.07 0.00 0.01 0.01 -0.02 -0.03 -0.05 7 1 -0.02 0.14 -0.07 0.02 -0.07 0.03 -0.13 0.27 -0.10 8 1 0.03 -0.26 0.08 -0.01 0.04 -0.01 0.10 -0.15 0.05 9 6 0.01 0.02 0.06 0.00 -0.01 -0.01 0.02 0.03 0.05 10 1 -0.15 0.08 0.04 0.04 -0.03 0.00 -0.19 0.21 -0.02 11 1 0.20 -0.09 0.03 -0.04 0.01 0.00 0.18 -0.16 0.05 12 1 0.00 -0.06 -0.10 0.01 0.01 0.02 -0.04 -0.03 -0.10 13 1 0.14 -0.06 -0.06 -0.03 0.02 0.01 0.14 -0.08 -0.04 14 1 -0.17 0.07 -0.03 0.04 -0.01 0.01 -0.16 0.03 -0.02 15 6 0.01 0.00 0.00 -0.03 0.00 0.02 0.01 -0.01 0.00 16 6 0.01 0.02 -0.01 -0.01 -0.01 0.01 0.00 -0.01 0.00 17 1 -0.08 -0.13 -0.06 0.18 0.21 0.15 -0.02 0.00 -0.01 18 1 0.02 0.02 0.02 -0.10 -0.12 -0.11 0.04 0.06 0.03 19 6 -0.01 0.00 0.03 0.04 -0.01 -0.06 0.00 0.00 0.00 20 1 0.01 0.01 0.02 -0.11 -0.16 -0.07 0.02 0.04 0.01 21 1 -0.09 -0.09 -0.05 0.18 0.25 0.10 0.02 0.04 0.01 22 6 0.01 0.00 -0.03 -0.04 0.00 0.06 0.00 0.00 0.00 23 1 -0.01 0.05 -0.03 -0.01 -0.21 0.06 0.01 0.03 0.00 24 1 0.01 -0.11 0.00 -0.01 0.27 0.00 0.00 0.01 0.00 25 1 -0.03 -0.03 0.04 0.08 0.01 -0.10 0.00 0.01 0.00 26 1 0.01 -0.05 0.04 -0.01 0.17 -0.09 0.00 -0.01 0.00 27 1 -0.01 0.09 0.00 0.05 -0.19 0.01 -0.01 0.00 0.00 28 6 0.01 0.00 -0.01 -0.01 0.02 -0.02 -0.01 0.01 -0.02 29 6 0.00 0.01 -0.01 -0.01 0.01 -0.02 -0.02 -0.01 0.00 30 1 0.13 -0.02 0.01 0.30 -0.06 0.05 0.13 -0.05 0.01 31 1 -0.16 0.02 -0.02 -0.20 0.05 -0.01 0.08 0.02 0.04 32 6 -0.01 -0.02 0.03 -0.02 -0.03 0.06 -0.02 0.00 0.02 33 1 -0.13 0.03 -0.01 -0.16 0.03 -0.02 0.03 -0.02 -0.01 34 1 0.12 -0.04 0.03 0.26 -0.06 0.05 0.19 -0.01 0.05 35 6 0.01 0.02 -0.03 0.02 0.03 -0.05 0.01 0.00 -0.02 36 1 -0.07 -0.06 -0.08 -0.14 -0.08 -0.13 0.00 -0.01 -0.02 37 1 0.08 0.08 0.05 0.20 0.12 0.10 0.11 0.03 0.05 38 1 -0.02 -0.04 0.06 -0.01 -0.05 0.11 0.02 0.01 0.05 39 1 0.06 0.05 0.08 0.07 0.08 0.14 -0.01 0.02 0.04 40 1 -0.06 -0.08 -0.03 -0.12 -0.12 -0.07 -0.05 -0.02 -0.03 41 6 -0.01 -0.02 0.00 -0.01 0.00 -0.01 -0.01 0.06 0.01 42 6 0.01 -0.03 -0.01 0.02 0.00 0.00 -0.01 -0.02 0.01 43 1 0.13 0.02 -0.19 -0.04 -0.02 0.04 0.04 -0.03 0.12 44 1 -0.10 0.01 0.18 -0.08 0.00 0.07 0.04 -0.01 -0.21 45 6 0.00 0.08 0.00 -0.01 0.00 -0.02 0.00 -0.06 0.01 46 1 -0.13 0.01 0.22 -0.03 0.00 0.06 0.27 0.01 -0.25 47 1 0.11 0.02 -0.21 -0.03 0.00 0.06 -0.18 0.01 0.13 48 6 0.00 -0.06 0.00 0.00 0.00 0.01 -0.01 0.06 -0.01 49 1 -0.21 -0.05 0.01 -0.05 0.00 0.02 0.27 0.03 -0.12 50 1 0.21 -0.03 0.00 -0.01 0.00 0.01 -0.22 0.02 0.08 51 1 -0.01 0.12 0.00 -0.04 0.01 0.01 0.03 -0.11 0.00 52 1 0.18 0.06 0.00 0.03 -0.01 -0.02 -0.17 -0.04 0.01 53 1 -0.18 0.04 -0.01 0.00 0.01 -0.02 0.16 -0.04 0.02 73 74 75 A A A Frequencies -- 1288.1894 1298.6886 1308.5911 Red. masses -- 1.3119 1.2700 1.2848 Frc consts -- 1.2827 1.2620 1.2963 IR Inten -- 2.3405 0.3520 0.3013 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 -0.02 0.05 0.00 0.00 0.03 -0.02 0.02 -0.03 2 6 0.00 0.00 -0.04 0.03 -0.02 -0.02 0.00 0.01 0.02 3 6 -0.01 0.02 0.01 0.02 -0.05 0.03 -0.01 0.01 -0.02 4 1 0.09 -0.04 0.01 0.00 0.12 -0.04 -0.04 -0.03 0.00 5 1 -0.01 -0.12 0.07 -0.11 0.18 -0.02 0.08 -0.06 -0.01 6 6 0.02 0.03 0.02 -0.01 -0.03 0.03 0.00 0.01 -0.01 7 1 0.12 -0.25 0.07 -0.04 0.19 -0.10 -0.03 -0.02 0.03 8 1 -0.07 0.05 -0.02 -0.16 0.37 -0.11 0.08 -0.15 0.05 9 6 -0.02 -0.02 -0.03 0.02 0.02 -0.02 -0.01 -0.01 0.01 10 1 0.14 -0.17 0.02 -0.06 0.11 -0.04 0.01 -0.03 0.01 11 1 -0.08 0.06 -0.02 -0.12 0.17 -0.05 0.05 -0.07 0.02 12 1 0.05 0.00 0.06 -0.09 0.06 0.02 0.03 -0.02 -0.01 13 1 -0.09 0.06 0.01 -0.02 -0.03 0.06 0.01 0.01 -0.02 14 1 0.09 0.01 0.01 0.02 -0.06 0.00 -0.01 0.03 0.00 15 6 0.03 0.00 -0.05 0.00 -0.01 0.00 0.01 -0.04 0.02 16 6 -0.01 -0.01 0.02 0.00 0.00 0.00 -0.04 -0.08 -0.03 17 1 -0.09 0.02 -0.08 -0.02 0.01 0.00 0.02 0.07 0.05 18 1 0.09 0.08 0.13 0.01 0.02 0.00 0.15 0.28 0.09 19 6 -0.04 0.00 0.03 0.00 0.00 0.00 -0.05 -0.03 -0.04 20 1 0.12 0.25 0.05 0.01 0.01 0.02 0.20 0.31 0.16 21 1 -0.07 -0.23 -0.04 0.02 0.03 0.01 0.26 0.45 0.14 22 6 0.04 0.00 -0.04 0.00 0.00 0.00 0.04 -0.01 0.03 23 1 0.07 0.27 0.00 0.00 -0.01 0.00 0.14 0.31 0.08 24 1 -0.04 -0.24 -0.03 0.01 0.03 0.01 0.09 0.23 0.05 25 1 -0.06 0.03 0.08 0.00 0.01 -0.01 -0.01 0.17 -0.02 26 1 0.00 -0.15 0.06 0.00 0.01 -0.01 -0.03 -0.05 -0.08 27 1 -0.06 0.13 -0.01 0.00 -0.01 0.00 -0.09 -0.02 0.00 28 6 0.01 0.02 -0.05 0.02 0.02 -0.02 0.01 -0.01 0.01 29 6 0.00 0.00 0.02 0.02 -0.01 0.02 0.03 0.00 0.01 30 1 0.08 -0.10 -0.03 -0.09 -0.06 -0.04 -0.08 0.03 -0.01 31 1 -0.13 0.06 0.04 -0.07 0.04 0.03 -0.06 -0.01 -0.03 32 6 -0.01 -0.03 0.04 0.01 -0.02 0.01 0.03 -0.02 0.00 33 1 -0.23 -0.01 -0.09 -0.23 0.00 -0.08 -0.16 0.03 -0.02 34 1 0.22 0.03 0.08 0.00 0.04 0.01 -0.19 0.02 -0.05 35 6 0.01 0.03 -0.04 0.00 0.02 -0.01 -0.01 0.02 0.01 36 1 -0.22 -0.06 -0.12 -0.13 -0.02 -0.06 -0.12 -0.01 -0.04 37 1 0.21 0.07 0.08 0.01 0.01 0.01 -0.10 -0.01 -0.04 38 1 -0.03 -0.05 0.07 -0.04 -0.04 0.00 -0.05 -0.04 -0.04 39 1 0.08 0.07 0.10 0.04 0.02 0.02 0.04 0.00 -0.02 40 1 -0.08 -0.11 -0.04 -0.01 -0.05 0.00 0.02 -0.03 0.02 41 6 0.01 0.02 -0.01 -0.03 0.00 -0.01 0.00 -0.01 0.01 42 6 0.00 -0.01 0.00 -0.05 0.00 0.05 0.00 0.01 0.00 43 1 -0.03 -0.02 0.10 0.20 0.00 -0.22 -0.01 0.00 0.01 44 1 -0.02 0.00 -0.04 0.07 0.02 -0.05 0.05 0.01 -0.01 45 6 0.00 -0.02 0.00 0.00 0.00 0.05 0.00 0.00 0.01 46 1 0.05 0.01 -0.03 0.25 -0.01 -0.30 -0.04 -0.01 0.00 47 1 -0.09 0.00 0.08 0.22 0.01 -0.27 0.05 0.00 -0.05 48 6 0.00 0.02 0.00 -0.01 -0.01 -0.04 0.00 -0.01 0.00 49 1 0.07 0.01 -0.03 0.10 0.00 -0.07 -0.02 0.00 0.01 50 1 -0.11 0.00 0.06 0.22 0.01 -0.18 0.04 0.00 -0.03 51 1 -0.01 -0.04 0.00 0.13 0.02 -0.02 0.01 0.01 0.00 52 1 -0.05 -0.02 -0.01 0.01 0.04 0.06 0.01 0.01 0.01 53 1 0.06 -0.01 0.00 -0.05 -0.03 0.06 -0.02 0.00 0.00 76 77 78 A A A Frequencies -- 1311.0571 1313.5413 1336.8090 Red. masses -- 1.3072 1.3183 1.1219 Frc consts -- 1.3239 1.3401 1.1813 IR Inten -- 1.1726 1.8103 0.0734 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 0.04 0.02 -0.05 -0.02 -0.01 -0.02 0.01 0.00 2 6 0.00 -0.01 -0.01 0.04 0.00 0.00 0.01 0.00 0.00 3 6 0.02 -0.03 0.02 0.02 -0.07 0.01 0.01 0.01 0.05 4 1 0.00 0.10 -0.02 -0.07 0.12 -0.06 0.05 -0.12 0.03 5 1 -0.02 0.01 0.01 -0.01 0.09 -0.02 -0.06 0.12 -0.02 6 6 0.00 -0.02 0.01 -0.01 -0.05 0.02 0.00 -0.01 -0.01 7 1 -0.04 0.15 -0.06 -0.16 0.35 -0.12 0.01 0.17 -0.09 8 1 -0.06 0.15 -0.05 -0.08 0.29 -0.09 -0.04 -0.13 0.05 9 6 0.01 0.01 -0.01 0.03 0.03 -0.01 -0.01 -0.01 -0.03 10 1 -0.04 0.06 -0.02 -0.13 0.23 -0.07 0.11 -0.31 0.11 11 1 -0.07 0.13 -0.04 -0.09 0.17 -0.05 -0.14 0.38 -0.12 12 1 -0.06 0.04 0.01 -0.12 0.06 -0.01 0.00 0.02 0.04 13 1 -0.01 -0.01 0.03 0.01 -0.04 0.06 -0.09 0.05 0.03 14 1 0.01 -0.04 0.00 -0.03 -0.06 -0.01 0.09 -0.04 0.01 15 6 0.02 -0.03 -0.01 0.02 0.00 0.00 0.00 0.00 0.01 16 6 -0.03 -0.03 0.00 -0.01 0.00 0.01 0.02 0.00 -0.03 17 1 0.00 0.10 0.02 -0.02 0.01 -0.01 -0.11 -0.23 -0.08 18 1 0.05 0.02 0.06 0.03 0.02 0.04 0.10 0.21 0.05 19 6 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.10 0.22 0.06 -0.01 0.02 -0.02 0.02 -0.06 0.05 21 1 0.09 0.07 0.04 0.00 -0.02 0.00 -0.02 0.10 -0.02 22 6 0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.02 23 1 0.08 0.20 0.05 0.03 0.05 0.02 -0.08 -0.15 -0.05 24 1 0.01 0.02 0.01 -0.03 -0.06 -0.02 0.09 0.17 0.05 25 1 -0.02 0.07 0.01 -0.01 0.00 0.01 0.02 0.00 -0.03 26 1 -0.01 -0.05 -0.01 0.00 -0.02 0.01 0.00 0.05 -0.03 27 1 -0.05 0.03 0.00 -0.01 0.02 0.00 0.02 -0.05 0.01 28 6 -0.01 -0.03 -0.03 0.01 0.02 0.01 0.01 0.00 -0.01 29 6 -0.08 0.01 -0.02 0.03 -0.01 0.01 -0.01 0.01 0.00 30 1 0.12 0.01 0.01 -0.07 0.00 -0.01 -0.06 -0.01 -0.03 31 1 0.23 -0.03 0.06 -0.06 0.02 0.00 0.02 0.01 0.02 32 6 -0.06 0.03 0.00 0.02 -0.01 0.00 -0.01 0.00 0.00 33 1 0.39 -0.04 0.07 -0.18 0.00 -0.05 -0.06 0.01 -0.02 34 1 0.44 -0.05 0.12 -0.14 0.03 -0.04 0.14 -0.02 0.04 35 6 0.02 -0.04 -0.01 -0.01 0.02 0.00 0.00 -0.01 0.01 36 1 0.30 0.01 0.10 -0.17 -0.01 -0.05 0.14 -0.02 0.03 37 1 0.21 0.02 0.07 -0.06 0.00 -0.02 -0.08 0.02 -0.01 38 1 0.11 0.08 0.08 -0.05 -0.04 -0.02 0.01 0.01 0.00 39 1 -0.08 0.00 0.03 0.04 0.01 0.00 -0.02 -0.01 -0.01 40 1 -0.04 0.07 -0.03 0.00 -0.04 0.01 0.02 0.02 0.01 41 6 0.00 -0.03 0.00 0.04 0.00 0.01 0.00 0.00 0.01 42 6 0.01 0.02 -0.01 0.04 0.00 -0.06 0.01 -0.04 -0.01 43 1 -0.06 0.01 -0.01 -0.08 0.01 0.11 0.09 0.00 -0.09 44 1 0.08 0.02 0.02 -0.08 -0.03 0.06 -0.03 0.00 0.05 45 6 0.00 0.01 -0.01 0.01 0.00 -0.05 0.00 0.01 -0.01 46 1 -0.12 -0.01 0.06 -0.22 0.02 0.27 -0.07 0.01 0.17 47 1 0.08 -0.01 -0.01 -0.22 -0.03 0.29 0.01 0.01 -0.12 48 6 0.00 -0.02 0.00 0.01 0.00 0.03 0.00 0.03 0.00 49 1 -0.13 -0.01 0.11 -0.19 -0.01 0.16 0.18 0.00 -0.22 50 1 0.10 0.00 -0.08 -0.17 0.00 0.15 -0.22 -0.01 0.27 51 1 -0.02 0.04 0.00 -0.13 0.00 0.02 -0.01 -0.03 0.00 52 1 0.06 0.01 0.00 0.02 -0.04 -0.05 -0.08 -0.02 0.00 53 1 -0.06 0.01 -0.01 0.00 0.04 -0.06 0.08 0.00 -0.01 79 80 81 A A A Frequencies -- 1337.5666 1342.7200 1345.3974 Red. masses -- 1.1053 1.0807 1.0874 Frc consts -- 1.1650 1.1480 1.1597 IR Inten -- 0.6955 5.4301 0.5650 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 2 6 0.00 -0.01 -0.02 0.00 -0.02 -0.01 0.00 0.01 0.01 3 6 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.01 0.02 4 1 0.13 -0.17 0.05 0.05 -0.04 0.01 0.01 -0.07 0.02 5 1 -0.11 0.18 -0.04 -0.07 0.09 -0.02 -0.01 0.03 0.00 6 6 0.00 0.00 0.01 0.00 0.01 0.01 -0.01 0.01 -0.02 7 1 0.10 -0.14 0.03 0.08 -0.24 0.09 0.01 0.07 -0.05 8 1 -0.11 0.15 -0.05 -0.06 0.18 -0.07 0.03 -0.13 0.05 9 6 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 -0.01 10 1 0.01 0.03 -0.02 -0.04 0.18 -0.07 0.08 -0.22 0.08 11 1 -0.01 -0.03 0.01 0.07 -0.23 0.08 -0.02 0.10 -0.03 12 1 0.00 0.01 0.01 0.01 -0.01 -0.01 0.03 -0.01 0.01 13 1 0.00 0.00 0.01 0.04 -0.02 -0.01 -0.03 0.03 -0.01 14 1 0.01 0.01 0.00 -0.04 0.03 0.00 0.04 0.00 0.01 15 6 0.00 0.00 0.01 0.02 0.01 -0.01 -0.01 0.01 0.01 16 6 -0.02 0.00 0.02 0.02 -0.01 -0.04 0.02 0.00 -0.02 17 1 0.04 0.03 0.03 -0.03 -0.05 -0.04 -0.08 -0.25 -0.08 18 1 -0.03 -0.06 -0.02 0.01 -0.02 0.01 0.08 0.19 0.05 19 6 0.00 -0.01 -0.01 -0.02 0.00 0.01 0.01 0.01 0.00 20 1 -0.05 -0.03 -0.05 0.19 0.25 0.14 -0.05 -0.15 -0.03 21 1 0.10 0.10 0.06 -0.15 -0.15 -0.10 0.01 0.13 0.01 22 6 0.02 0.00 -0.01 -0.01 0.00 0.03 -0.01 0.00 0.00 23 1 0.12 0.21 0.08 -0.18 -0.26 -0.13 -0.02 -0.07 -0.01 24 1 -0.09 -0.13 -0.06 0.23 0.34 0.14 -0.01 0.00 -0.01 25 1 -0.01 0.02 0.01 0.01 0.02 -0.02 0.01 -0.02 -0.01 26 1 0.00 -0.05 0.01 0.00 0.08 -0.04 0.00 0.01 0.00 27 1 -0.02 0.05 0.00 0.00 -0.08 0.01 0.02 -0.01 0.00 28 6 0.00 0.00 0.00 0.00 0.01 -0.02 0.01 0.00 -0.01 29 6 0.02 0.03 -0.05 0.00 0.00 0.00 -0.01 -0.01 0.01 30 1 0.23 0.01 0.05 -0.15 -0.02 -0.05 -0.15 -0.02 -0.04 31 1 -0.22 0.00 -0.07 0.18 0.02 0.07 0.08 0.01 0.03 32 6 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 33 1 -0.11 0.09 0.04 -0.24 0.01 -0.07 -0.01 -0.03 -0.04 34 1 0.08 -0.11 -0.02 0.22 0.00 0.06 0.07 0.02 0.03 35 6 -0.01 -0.02 0.03 0.00 0.00 0.01 0.00 0.00 -0.01 36 1 0.38 -0.03 0.09 0.14 -0.03 0.01 -0.04 0.00 -0.01 37 1 -0.39 0.04 -0.10 -0.14 0.04 -0.03 0.07 0.00 0.02 38 1 0.01 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.02 39 1 -0.05 -0.05 -0.07 -0.02 -0.01 -0.01 0.00 0.01 0.02 40 1 0.07 0.07 0.04 0.02 0.01 0.01 -0.01 -0.01 -0.01 41 6 -0.01 0.02 0.00 0.00 0.00 0.01 0.00 0.03 0.01 42 6 0.01 -0.02 -0.01 0.00 0.01 -0.01 0.00 0.03 -0.01 43 1 0.21 -0.02 -0.14 0.03 0.02 -0.04 0.08 0.00 -0.01 44 1 -0.18 0.00 0.14 0.01 -0.01 -0.03 -0.05 0.00 -0.02 45 6 0.00 -0.01 -0.01 0.01 0.00 -0.01 0.01 -0.03 -0.01 46 1 0.14 0.02 -0.07 -0.01 0.01 0.02 0.17 -0.01 -0.28 47 1 -0.18 0.00 0.14 -0.06 -0.02 0.10 -0.26 0.00 0.34 48 6 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.03 0.01 49 1 -0.02 0.00 0.04 -0.08 0.00 0.09 -0.27 0.01 0.37 50 1 -0.04 0.00 0.00 -0.02 0.00 0.00 0.20 0.01 -0.31 51 1 -0.02 -0.02 0.00 -0.03 0.00 0.00 -0.02 0.02 0.00 52 1 -0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.08 0.01 -0.02 53 1 0.01 0.00 0.00 -0.02 0.01 -0.01 -0.09 0.01 0.00 82 83 84 A A A Frequencies -- 1350.5693 1351.4377 1364.9204 Red. masses -- 1.0965 1.0753 1.1646 Frc consts -- 1.1784 1.1571 1.2784 IR Inten -- 2.3418 1.5084 3.6752 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 -0.02 -0.01 0.00 0.00 0.00 -0.04 -0.04 0.03 2 6 0.01 0.00 0.03 0.01 -0.01 0.01 0.00 0.04 -0.02 3 6 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 -0.03 0.00 4 1 -0.14 0.14 -0.05 -0.10 0.12 -0.05 0.05 -0.19 0.02 5 1 0.08 -0.05 0.00 0.02 -0.05 0.02 0.03 -0.15 0.08 6 6 0.00 -0.01 -0.02 0.00 0.01 0.00 0.00 0.00 0.01 7 1 -0.10 0.26 -0.09 -0.02 -0.07 0.05 0.00 -0.01 -0.01 8 1 0.12 -0.30 0.10 0.04 -0.01 -0.01 -0.03 0.16 -0.04 9 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 10 1 0.05 -0.20 0.08 -0.01 0.06 -0.03 -0.03 0.10 -0.03 11 1 -0.04 0.21 -0.07 0.05 -0.14 0.04 -0.01 -0.04 0.01 12 1 0.00 0.00 0.00 0.02 -0.01 -0.01 -0.02 0.01 0.00 13 1 -0.03 0.02 0.00 0.03 -0.01 -0.01 0.00 0.00 0.01 14 1 0.03 -0.02 0.01 -0.02 0.02 0.00 -0.02 0.01 -0.01 15 6 0.01 -0.02 -0.02 -0.01 0.01 0.02 -0.01 -0.01 -0.01 16 6 -0.01 0.01 0.02 -0.01 0.00 0.01 0.04 0.00 -0.01 17 1 0.10 0.33 0.10 -0.03 -0.12 -0.02 -0.08 -0.19 -0.08 18 1 -0.07 -0.19 -0.04 0.00 0.07 -0.03 0.17 0.35 0.16 19 6 -0.01 0.01 0.01 0.03 0.01 -0.01 0.00 0.01 0.00 20 1 0.07 0.20 0.01 -0.16 -0.27 -0.09 -0.01 -0.12 0.00 21 1 -0.09 -0.23 -0.05 0.15 0.19 0.08 -0.05 0.04 -0.02 22 6 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 23 1 -0.04 -0.04 -0.03 0.09 0.10 0.08 -0.07 -0.13 -0.04 24 1 0.03 0.00 0.02 -0.17 -0.24 -0.10 0.02 0.01 0.00 25 1 -0.01 -0.01 0.02 0.00 -0.03 0.00 0.01 -0.03 -0.01 26 1 0.00 0.00 0.01 0.00 -0.04 0.02 -0.01 0.01 0.00 27 1 0.00 0.00 0.00 0.02 0.04 0.00 0.02 -0.03 0.00 28 6 -0.01 0.01 -0.01 0.02 0.03 -0.02 -0.01 0.00 -0.01 29 6 0.02 0.01 -0.02 -0.01 -0.01 0.01 0.01 0.02 -0.03 30 1 0.10 -0.02 0.01 -0.33 -0.08 -0.10 0.34 -0.03 0.07 31 1 0.01 0.02 0.02 0.24 0.04 0.09 -0.24 0.00 -0.07 32 6 0.02 -0.01 0.02 0.00 -0.01 0.02 0.00 0.00 0.00 33 1 -0.28 0.05 -0.03 -0.33 -0.01 -0.12 -0.01 0.06 0.06 34 1 0.13 -0.05 0.01 0.34 0.00 0.10 -0.01 -0.06 -0.03 35 6 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 0.01 36 1 0.16 -0.04 0.01 0.14 -0.04 0.01 0.13 -0.01 0.02 37 1 -0.32 0.04 -0.07 -0.15 0.05 -0.02 -0.14 0.02 -0.03 38 1 -0.02 -0.02 -0.03 0.00 -0.01 0.02 0.00 0.01 -0.02 39 1 -0.02 -0.03 -0.05 -0.02 0.00 -0.01 -0.01 -0.02 -0.02 40 1 0.04 0.01 0.03 0.02 0.00 0.01 0.02 0.02 0.01 41 6 0.00 0.00 0.00 -0.01 -0.02 0.01 0.02 0.00 -0.02 42 6 0.00 0.03 0.01 0.00 0.01 0.00 0.00 0.04 0.01 43 1 -0.12 0.00 0.12 -0.10 0.00 0.07 -0.33 -0.01 0.34 44 1 0.10 0.01 -0.10 0.16 0.02 -0.11 0.18 0.01 -0.19 45 6 -0.01 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 0.02 46 1 0.00 -0.02 -0.07 -0.13 -0.01 0.11 -0.10 -0.03 -0.01 47 1 0.03 0.01 0.01 0.12 -0.01 -0.09 0.15 0.00 -0.07 48 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 49 1 -0.05 0.00 0.06 0.02 0.00 -0.05 0.00 0.00 0.00 50 1 0.11 0.00 -0.13 -0.02 0.00 0.05 0.13 0.00 -0.12 51 1 0.02 0.02 0.00 0.00 0.01 0.00 0.04 0.02 0.00 52 1 0.03 0.01 0.01 -0.01 0.00 0.01 0.03 0.02 0.02 53 1 -0.03 0.00 0.01 0.00 0.00 0.00 -0.02 -0.01 0.01 85 86 87 A A A Frequencies -- 1372.1774 1390.7985 1393.9092 Red. masses -- 1.1563 1.3965 1.4150 Frc consts -- 1.2827 1.5915 1.6199 IR Inten -- 4.4664 6.9354 6.3924 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.03 -0.05 0.01 0.00 -0.01 0.00 0.04 0.01 2 6 -0.01 -0.01 0.00 -0.02 0.01 0.00 -0.02 0.00 -0.01 3 6 0.01 0.03 0.04 -0.04 0.05 -0.01 0.00 0.00 0.00 4 1 0.18 -0.38 0.12 0.05 -0.13 0.04 0.07 -0.06 0.04 5 1 -0.21 0.45 -0.13 0.04 -0.12 0.03 0.03 -0.07 0.00 6 6 0.00 0.00 0.00 0.05 -0.10 0.03 0.00 0.00 0.00 7 1 0.13 -0.10 -0.01 0.05 -0.19 0.09 0.02 -0.02 0.00 8 1 -0.11 0.05 -0.01 0.04 -0.20 0.06 -0.01 0.04 -0.01 9 6 0.00 0.00 -0.01 0.02 0.02 -0.01 0.00 0.00 0.00 10 1 0.04 -0.10 0.04 -0.17 0.37 -0.10 -0.01 0.03 -0.01 11 1 -0.04 0.10 -0.03 -0.18 0.36 -0.13 -0.01 0.01 0.00 12 1 0.01 0.01 0.02 -0.10 0.06 0.00 -0.01 0.01 0.00 13 1 -0.02 0.00 0.01 -0.04 0.00 0.08 0.00 0.00 0.01 14 1 0.03 -0.01 0.00 -0.07 -0.05 -0.03 -0.01 0.00 0.00 15 6 0.01 0.02 0.02 0.00 0.03 0.01 0.00 -0.02 0.00 16 6 -0.02 -0.01 0.00 0.00 0.00 -0.01 -0.02 -0.05 -0.01 17 1 0.03 0.04 0.03 -0.02 -0.14 -0.04 0.03 0.06 0.03 18 1 -0.09 -0.18 -0.08 -0.06 -0.12 -0.03 0.05 0.09 0.05 19 6 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.03 0.07 0.02 20 1 -0.01 0.02 0.00 -0.01 -0.02 -0.01 0.09 0.13 0.07 21 1 0.07 0.04 0.03 0.00 0.01 0.00 0.09 0.13 0.05 22 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 -0.01 23 1 0.04 0.06 0.03 0.04 0.08 0.02 -0.13 -0.25 -0.07 24 1 -0.03 -0.04 -0.02 0.04 0.08 0.03 -0.12 -0.25 -0.09 25 1 -0.01 0.01 0.00 0.00 0.04 -0.01 0.00 -0.08 0.01 26 1 0.00 -0.01 0.00 0.00 0.01 -0.02 0.00 -0.02 0.06 27 1 0.00 0.02 0.00 -0.02 0.01 0.00 0.06 -0.03 -0.01 28 6 -0.05 0.01 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.01 29 6 0.03 -0.03 0.01 -0.01 0.00 0.00 -0.06 -0.01 -0.02 30 1 0.11 -0.04 0.04 -0.10 0.00 -0.02 0.19 0.02 0.03 31 1 0.34 -0.02 0.02 0.08 0.00 0.02 0.25 -0.02 0.06 32 6 0.00 0.00 -0.01 0.01 0.00 0.01 0.12 0.01 0.04 33 1 -0.04 -0.01 0.01 0.00 -0.01 -0.02 0.26 -0.04 0.04 34 1 -0.15 0.07 -0.04 0.07 0.00 0.02 0.20 -0.04 0.05 35 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 0.03 0.01 36 1 -0.09 0.01 -0.02 -0.05 0.00 -0.02 -0.45 0.02 -0.14 37 1 0.08 -0.02 0.02 -0.05 0.00 -0.01 -0.42 -0.01 -0.10 38 1 -0.01 -0.02 -0.01 -0.01 -0.01 0.00 -0.09 -0.07 -0.07 39 1 0.00 0.01 0.00 0.00 0.00 -0.01 0.03 -0.03 -0.09 40 1 -0.03 -0.02 -0.01 0.00 -0.01 0.00 -0.01 -0.10 0.02 41 6 0.00 0.00 0.02 0.02 0.01 -0.01 -0.02 -0.01 0.00 42 6 0.00 0.03 -0.01 0.04 0.00 -0.02 0.00 0.00 0.00 43 1 -0.18 0.03 0.14 -0.06 0.00 0.08 0.10 -0.01 -0.09 44 1 0.23 -0.01 -0.29 -0.13 -0.01 0.10 0.01 0.03 0.05 45 6 0.00 0.00 0.00 -0.07 -0.01 0.06 0.00 0.00 0.00 46 1 -0.12 -0.01 0.06 -0.05 0.00 0.09 0.00 0.00 0.01 47 1 0.09 -0.01 -0.01 -0.15 0.00 0.17 -0.01 0.00 0.00 48 6 0.00 -0.01 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 49 1 -0.04 0.00 0.03 0.24 0.02 -0.23 0.00 0.00 -0.01 50 1 0.03 0.00 -0.03 0.25 -0.01 -0.26 -0.02 0.00 0.02 51 1 -0.01 0.02 0.00 0.10 0.00 -0.01 -0.01 0.00 0.00 52 1 0.01 0.00 0.00 0.04 0.06 0.04 -0.01 0.00 0.00 53 1 -0.01 0.01 -0.01 0.04 -0.05 0.04 0.00 0.00 0.00 88 89 90 A A A Frequencies -- 1395.4672 1397.9796 1413.3832 Red. masses -- 1.4166 1.4265 1.2855 Frc consts -- 1.6253 1.6425 1.5130 IR Inten -- 2.9802 4.1098 8.0414 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 0.01 -0.02 -0.02 0.00 -0.01 -0.02 -0.01 0.03 2 6 0.01 -0.01 0.01 0.01 -0.01 0.00 0.02 -0.04 0.01 3 6 0.00 0.01 0.00 0.04 -0.05 0.02 -0.01 0.05 -0.02 4 1 -0.02 0.05 -0.01 -0.01 0.07 -0.02 -0.07 0.27 -0.06 5 1 -0.02 0.09 -0.04 -0.05 0.12 -0.04 -0.08 0.25 -0.09 6 6 0.01 -0.01 0.00 -0.05 0.08 -0.02 0.02 -0.03 0.01 7 1 0.01 -0.05 0.04 -0.05 0.18 -0.07 0.04 -0.21 0.13 8 1 -0.01 -0.03 0.00 -0.08 0.22 -0.08 0.00 -0.17 0.03 9 6 0.00 0.00 0.00 -0.01 -0.02 0.01 0.00 0.01 0.00 10 1 -0.01 0.03 -0.01 0.14 -0.30 0.08 -0.03 0.12 -0.04 11 1 -0.01 0.02 -0.01 0.14 -0.29 0.11 -0.03 0.07 -0.03 12 1 0.00 0.00 0.00 0.08 -0.04 0.00 0.01 0.00 0.00 13 1 0.00 0.00 0.00 0.04 0.00 -0.06 0.00 -0.02 0.01 14 1 0.00 0.00 0.00 0.06 0.04 0.03 0.00 -0.02 0.00 15 6 0.00 -0.03 0.00 0.00 -0.01 0.00 -0.03 -0.06 -0.02 16 6 -0.02 -0.07 -0.01 0.01 0.02 0.01 0.04 0.04 0.02 17 1 0.08 0.18 0.08 0.04 0.03 0.02 0.10 0.20 0.09 18 1 0.09 0.16 0.07 0.02 0.01 0.04 0.16 0.34 0.14 19 6 0.05 0.11 0.03 -0.01 -0.03 -0.01 -0.01 -0.02 0.00 20 1 0.14 0.22 0.09 -0.04 -0.04 -0.05 -0.09 -0.15 -0.11 21 1 0.11 0.16 0.07 -0.06 -0.07 -0.03 -0.13 -0.09 -0.04 22 6 -0.03 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 23 1 -0.20 -0.37 -0.10 0.04 0.07 0.02 0.03 0.04 0.02 24 1 -0.16 -0.36 -0.12 0.04 0.08 0.03 0.04 0.05 0.02 25 1 0.01 -0.12 0.02 0.00 0.02 0.00 0.02 -0.04 0.01 26 1 0.00 -0.03 0.09 0.00 0.00 -0.02 -0.02 -0.04 0.00 27 1 0.08 -0.05 -0.01 -0.02 0.00 0.00 -0.01 -0.04 -0.02 28 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.05 0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 30 1 -0.02 0.04 0.00 -0.01 0.00 0.00 0.11 -0.05 0.02 31 1 -0.03 0.00 0.01 0.04 0.00 0.01 -0.09 -0.01 -0.04 32 6 -0.08 0.00 -0.03 0.02 0.00 0.01 0.01 0.00 0.00 33 1 -0.18 0.03 -0.02 0.06 -0.01 0.00 0.10 0.00 0.04 34 1 -0.20 0.04 -0.05 0.04 0.00 0.01 -0.03 0.01 -0.01 35 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.27 -0.01 0.08 -0.08 0.01 -0.02 -0.05 0.01 -0.01 37 1 0.29 0.00 0.07 -0.06 0.00 -0.01 -0.01 -0.01 -0.01 38 1 0.05 0.04 0.04 -0.01 -0.01 -0.01 0.00 0.01 0.00 39 1 -0.02 0.02 0.06 0.00 0.00 -0.01 0.01 0.00 0.00 40 1 0.00 0.06 -0.01 0.00 -0.02 0.00 0.01 0.00 0.00 41 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.06 0.00 0.04 42 6 0.02 -0.01 -0.02 0.06 0.00 -0.05 0.02 0.01 -0.04 43 1 0.04 0.00 -0.03 -0.01 0.01 0.00 0.23 0.00 -0.24 44 1 -0.07 -0.01 0.09 -0.06 -0.02 0.06 0.33 0.04 -0.30 45 6 -0.03 0.00 0.03 -0.09 0.00 0.08 -0.01 0.00 0.00 46 1 -0.04 0.00 0.07 -0.15 0.03 0.26 -0.09 0.02 0.11 47 1 -0.09 0.00 0.09 -0.15 -0.03 0.24 -0.05 -0.03 0.12 48 6 0.00 0.00 -0.01 -0.01 0.00 -0.03 0.02 0.00 0.00 49 1 0.11 0.01 -0.11 0.29 0.02 -0.31 -0.02 -0.01 0.00 50 1 0.10 0.00 -0.10 0.27 -0.01 -0.27 0.00 0.01 -0.02 51 1 0.04 0.00 -0.01 0.10 0.00 -0.02 -0.07 0.00 -0.01 52 1 0.01 0.02 0.02 0.03 0.06 0.05 -0.04 -0.02 0.03 53 1 0.02 -0.02 0.02 0.05 -0.05 0.05 -0.05 0.02 0.02 91 92 93 A A A Frequencies -- 1426.5131 1427.8344 1432.4649 Red. masses -- 1.2995 1.3081 1.2519 Frc consts -- 1.5580 1.5713 1.5135 IR Inten -- 7.5690 1.7367 3.4569 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.06 0.04 -0.02 0.03 -0.07 0.03 0.00 -0.01 2 6 -0.02 0.01 -0.01 -0.02 0.01 0.01 -0.04 0.04 -0.01 3 6 0.00 -0.02 -0.01 0.00 -0.01 0.01 0.00 -0.03 0.01 4 1 -0.01 0.02 -0.01 0.16 -0.21 0.10 0.13 -0.22 0.09 5 1 0.11 -0.29 0.08 0.05 0.04 -0.09 0.14 -0.23 0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 7 1 -0.03 0.05 -0.03 0.03 -0.05 0.01 0.00 0.08 -0.08 8 1 0.04 0.02 0.00 -0.04 0.05 -0.02 0.03 0.08 0.00 9 6 0.01 0.00 0.00 0.01 -0.01 0.00 0.07 -0.05 0.01 10 1 -0.02 0.02 0.00 -0.01 0.03 0.00 0.00 -0.04 0.03 11 1 0.00 -0.02 0.00 -0.02 0.01 -0.01 -0.01 -0.04 0.01 12 1 -0.04 0.01 0.00 -0.07 0.02 0.02 -0.35 0.08 0.05 13 1 -0.01 0.03 0.00 -0.04 0.06 0.02 -0.18 0.29 0.04 14 1 -0.03 0.02 -0.02 -0.05 0.04 -0.03 -0.23 0.20 -0.16 15 6 -0.01 -0.01 -0.01 -0.02 -0.09 -0.01 -0.01 0.00 0.00 16 6 0.01 0.02 0.00 0.03 0.04 0.03 0.00 0.00 0.00 17 1 0.01 -0.07 -0.02 0.13 0.43 0.17 0.03 0.07 0.03 18 1 0.04 0.07 0.09 0.16 0.35 0.05 -0.04 -0.05 -0.05 19 6 0.00 -0.02 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 20 1 -0.08 -0.14 -0.05 -0.11 -0.13 -0.13 0.01 0.03 0.00 21 1 -0.03 -0.03 -0.02 -0.15 -0.12 -0.05 0.00 -0.01 0.00 22 6 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.02 0.00 23 1 0.05 0.08 0.02 0.04 0.05 0.04 0.00 0.00 0.00 24 1 0.01 0.06 0.02 0.04 0.04 0.02 0.00 -0.01 0.00 25 1 0.00 0.03 -0.01 0.05 -0.14 0.05 0.02 -0.07 0.03 26 1 0.00 0.02 -0.02 -0.07 -0.13 0.02 -0.03 -0.06 0.01 27 1 -0.01 0.02 0.01 -0.01 -0.13 -0.05 0.00 -0.07 -0.03 28 6 -0.09 -0.02 -0.04 0.01 -0.01 0.01 0.01 0.01 0.01 29 6 0.07 -0.02 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 30 1 0.43 0.02 0.08 -0.19 0.01 -0.04 -0.10 -0.07 -0.02 31 1 0.54 -0.01 0.17 0.18 -0.02 0.01 -0.03 -0.02 -0.08 32 6 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.30 0.05 0.02 -0.03 -0.02 -0.03 -0.04 0.00 -0.01 34 1 -0.19 0.12 -0.06 0.07 0.00 0.03 -0.01 0.00 0.00 35 6 0.03 0.02 0.02 0.00 0.00 0.00 -0.03 -0.02 -0.02 36 1 0.09 -0.03 0.00 -0.02 0.00 -0.01 0.02 0.00 0.02 37 1 0.08 -0.03 0.02 -0.01 0.01 0.00 0.01 0.01 0.00 38 1 -0.07 -0.11 -0.08 0.00 0.00 0.01 0.08 0.12 0.10 39 1 -0.12 0.00 -0.08 0.01 0.00 0.01 0.13 0.01 0.11 40 1 -0.13 -0.05 -0.01 0.01 0.00 0.00 0.16 0.06 0.02 41 6 -0.01 -0.01 0.00 0.04 0.00 -0.02 -0.04 0.00 0.02 42 6 0.00 -0.01 -0.01 -0.01 -0.01 0.03 0.01 0.00 -0.02 43 1 0.15 0.01 -0.18 -0.15 0.03 0.11 0.14 -0.01 -0.12 44 1 -0.04 0.01 0.07 -0.28 -0.05 0.25 0.17 0.03 -0.14 45 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 46 1 0.03 0.02 0.01 0.06 -0.04 -0.12 -0.02 0.03 0.07 47 1 -0.03 -0.01 0.03 0.02 0.04 -0.11 -0.01 -0.02 0.07 48 6 0.00 0.00 0.00 -0.02 0.00 0.01 0.06 0.00 -0.02 49 1 0.01 0.00 -0.01 -0.01 0.01 0.03 0.01 -0.01 -0.03 50 1 -0.01 0.00 0.01 -0.01 -0.01 0.04 0.01 0.01 -0.03 51 1 -0.01 -0.01 0.00 0.09 0.00 0.02 -0.26 -0.01 -0.05 52 1 -0.01 -0.01 0.00 0.06 0.03 -0.04 -0.20 -0.09 0.12 53 1 -0.01 0.00 0.00 0.07 -0.02 -0.04 -0.21 0.07 0.12 94 95 96 A A A Frequencies -- 1435.2786 1435.7243 1435.8677 Red. masses -- 1.2304 1.2294 1.2338 Frc consts -- 1.4933 1.4931 1.4988 IR Inten -- 0.2774 1.5975 2.0035 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.01 -0.01 0.00 0.02 0.00 0.01 0.00 0.02 2 6 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 3 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 4 1 0.04 -0.08 0.02 0.02 -0.03 0.01 -0.02 0.01 -0.01 5 1 0.03 -0.06 0.01 0.03 -0.07 0.01 0.02 -0.07 0.04 6 6 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 -0.02 0.03 -0.01 -0.01 0.01 -0.01 -0.01 0.03 -0.02 8 1 -0.02 0.02 -0.01 0.00 0.01 0.00 0.02 0.01 0.00 9 6 -0.07 0.05 -0.01 -0.03 0.03 0.00 -0.01 0.01 0.00 10 1 -0.01 0.04 -0.01 -0.01 0.03 -0.01 0.00 0.00 0.00 11 1 -0.01 0.04 -0.01 -0.01 0.02 -0.01 0.00 0.00 0.00 12 1 0.34 -0.07 -0.05 0.17 -0.04 -0.02 0.06 -0.01 -0.01 13 1 0.18 -0.29 -0.04 0.09 -0.14 -0.02 0.03 -0.05 -0.01 14 1 0.22 -0.21 0.16 0.11 -0.10 0.08 0.04 -0.04 0.03 15 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.03 0.00 16 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 -0.01 17 1 0.00 0.02 0.01 0.02 0.03 0.02 -0.04 -0.13 -0.05 18 1 0.00 -0.01 -0.01 0.03 0.06 0.03 -0.06 -0.13 -0.03 19 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 20 1 0.00 0.01 -0.01 -0.03 -0.05 -0.02 0.02 0.05 0.03 21 1 0.00 0.00 0.00 -0.02 -0.03 -0.01 0.03 0.05 0.01 22 6 0.00 0.04 0.00 0.00 -0.04 0.00 0.01 0.11 0.00 23 1 0.01 0.02 0.01 0.00 0.00 0.00 0.03 0.05 0.01 24 1 0.01 0.01 0.01 -0.01 0.00 0.00 0.02 0.05 0.02 25 1 0.05 -0.16 0.06 -0.06 0.17 -0.06 0.15 -0.42 0.16 26 1 -0.08 -0.15 0.02 0.08 0.16 -0.03 -0.21 -0.42 0.06 27 1 -0.01 -0.16 -0.06 0.01 0.17 0.07 -0.02 -0.43 -0.17 28 6 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.01 0.00 0.00 29 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 30 1 -0.03 0.00 -0.01 0.10 0.00 0.02 0.07 -0.01 0.02 31 1 0.03 0.00 0.00 0.16 -0.01 0.04 0.01 0.00 0.01 32 6 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.00 33 1 -0.02 0.00 -0.01 -0.08 0.00 -0.01 -0.03 0.01 0.00 34 1 0.01 0.00 0.00 -0.05 0.01 -0.02 -0.04 0.01 -0.01 35 6 0.00 0.00 0.00 -0.09 -0.05 -0.06 -0.03 -0.01 -0.02 36 1 0.01 0.00 0.00 -0.05 0.01 -0.01 0.00 0.00 0.00 37 1 0.00 0.00 0.00 -0.05 0.01 -0.01 -0.01 0.00 0.00 38 1 -0.01 -0.02 -0.01 0.21 0.35 0.28 0.06 0.10 0.08 39 1 -0.02 0.00 -0.01 0.38 0.01 0.30 0.10 0.00 0.09 40 1 -0.02 -0.01 0.00 0.45 0.17 0.05 0.13 0.05 0.01 41 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 0.01 42 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 43 1 -0.04 0.00 0.04 0.02 0.00 -0.04 0.07 -0.01 -0.06 44 1 -0.06 -0.01 0.06 -0.02 0.00 0.02 0.09 0.01 -0.08 45 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 46 1 0.03 0.00 -0.02 0.01 0.00 0.00 -0.02 0.01 0.04 47 1 0.02 0.00 -0.02 -0.01 0.00 0.00 -0.01 -0.01 0.03 48 6 0.10 0.00 -0.03 -0.01 0.00 0.00 -0.05 0.00 0.02 49 1 0.03 0.00 -0.04 0.00 0.00 0.01 -0.02 0.00 0.01 50 1 0.03 0.00 -0.04 -0.01 0.00 0.01 -0.02 0.00 0.02 51 1 -0.40 -0.02 -0.08 0.05 0.00 0.01 0.22 0.01 0.05 52 1 -0.32 -0.14 0.20 0.04 0.02 -0.03 0.18 0.08 -0.11 53 1 -0.34 0.12 0.19 0.04 -0.01 -0.02 0.19 -0.06 -0.11 97 98 99 A A A Frequencies -- 1440.9517 1497.1631 1501.3635 Red. masses -- 1.2794 1.0824 1.0734 Frc consts -- 1.5651 1.4294 1.4256 IR Inten -- 0.6602 1.2617 2.2784 Atom AN X Y Z X Y Z X Y Z 1 7 -0.04 0.00 0.01 -0.01 -0.01 0.02 0.01 0.00 0.02 2 6 0.05 -0.06 0.01 -0.04 -0.01 0.01 -0.01 0.00 0.00 3 6 0.00 0.04 -0.02 0.02 0.00 0.00 0.03 0.00 -0.01 4 1 -0.22 0.32 -0.14 0.28 0.23 0.13 0.04 0.04 0.02 5 1 -0.20 0.30 -0.01 0.24 0.01 -0.29 0.05 -0.03 -0.03 6 6 -0.01 0.01 0.00 0.01 0.00 0.00 -0.02 0.00 0.01 7 1 0.02 -0.10 0.08 -0.08 0.03 0.09 -0.14 0.02 0.18 8 1 -0.01 -0.11 0.01 -0.10 -0.07 -0.04 -0.19 -0.08 -0.08 9 6 0.04 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.03 -0.03 -0.01 -0.06 0.00 0.09 0.11 0.00 -0.17 11 1 0.04 -0.03 0.02 -0.09 -0.03 -0.04 0.17 0.08 0.06 12 1 -0.20 0.04 0.03 -0.05 0.01 0.00 0.02 -0.01 -0.01 13 1 -0.11 0.18 0.02 0.04 0.01 -0.07 -0.03 0.00 0.04 14 1 -0.14 0.14 -0.10 0.06 0.04 0.02 -0.04 -0.03 -0.01 15 6 0.02 0.02 0.00 -0.01 0.01 -0.01 0.02 -0.01 0.02 16 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 17 1 -0.05 -0.17 -0.06 0.12 -0.11 0.01 -0.26 0.06 -0.06 18 1 0.01 -0.01 0.07 -0.01 -0.04 0.15 0.00 0.04 -0.26 19 6 0.00 -0.01 0.00 0.01 0.00 0.01 -0.02 0.02 -0.02 20 1 -0.01 -0.02 0.01 0.02 -0.02 0.09 0.00 0.05 -0.10 21 1 0.02 0.04 0.00 0.10 -0.01 0.01 -0.09 0.07 0.01 22 6 0.00 0.03 0.00 0.00 0.00 0.00 0.01 0.00 0.01 23 1 0.02 0.03 0.01 -0.01 0.03 -0.10 0.03 -0.14 0.32 24 1 0.01 0.03 0.01 -0.10 0.04 0.00 0.31 -0.17 -0.02 25 1 0.04 -0.09 0.03 0.00 0.01 -0.01 0.03 -0.09 0.02 26 1 -0.05 -0.09 0.01 0.00 -0.01 0.03 -0.04 0.04 -0.17 27 1 0.00 -0.09 -0.04 0.03 -0.01 0.00 -0.16 0.07 0.00 28 6 -0.03 -0.01 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 29 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 30 1 0.21 0.11 0.04 0.03 -0.12 0.01 0.04 -0.05 0.01 31 1 0.10 0.04 0.15 0.00 -0.03 -0.12 0.01 -0.01 -0.05 32 6 0.02 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 33 1 0.02 -0.01 0.00 -0.02 0.01 0.00 -0.02 0.03 0.08 34 1 -0.02 0.00 -0.01 0.03 -0.01 0.00 0.01 0.08 -0.01 35 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.06 0.00 -0.03 0.00 0.01 0.04 0.01 -0.01 -0.04 37 1 -0.06 -0.01 -0.01 -0.01 0.05 -0.01 0.00 -0.04 0.00 38 1 0.05 0.10 0.07 0.00 0.01 0.01 0.00 0.00 0.00 39 1 0.11 0.00 0.08 0.01 -0.01 -0.02 0.00 0.00 0.00 40 1 0.13 0.04 0.02 0.00 -0.03 0.00 0.00 0.00 0.00 41 6 0.05 0.00 -0.04 0.04 0.00 0.03 0.00 0.00 0.01 42 6 -0.01 0.00 0.03 -0.02 0.00 0.00 0.02 0.00 0.01 43 1 -0.20 0.02 0.16 -0.24 0.30 -0.25 -0.03 0.07 -0.08 44 1 -0.24 -0.04 0.19 -0.26 -0.26 -0.26 -0.04 -0.06 -0.08 45 6 -0.01 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 -0.02 46 1 0.05 -0.02 -0.08 0.09 0.09 0.04 -0.12 -0.13 -0.09 47 1 0.04 0.02 -0.08 0.10 -0.08 0.05 -0.14 0.12 -0.08 48 6 0.04 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 49 1 0.03 0.01 -0.02 0.06 0.07 0.05 0.15 0.19 0.14 50 1 0.02 -0.01 -0.01 0.07 -0.06 0.06 0.17 -0.16 0.15 51 1 -0.17 -0.01 -0.04 0.05 0.00 0.01 0.05 0.00 0.01 52 1 -0.14 -0.06 0.09 -0.04 -0.05 -0.05 -0.05 -0.07 -0.06 53 1 -0.15 0.05 0.09 -0.04 0.05 -0.06 -0.06 0.06 -0.06 100 101 102 A A A Frequencies -- 1502.4677 1503.2298 1504.2355 Red. masses -- 1.0623 1.0630 1.0567 Frc consts -- 1.4128 1.4153 1.4087 IR Inten -- 2.4486 0.5730 0.6582 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 0.01 -0.01 0.01 -0.01 0.00 0.01 0.00 0.00 3 6 0.01 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 4 1 -0.12 -0.09 -0.06 -0.10 -0.02 -0.05 -0.09 -0.07 -0.04 5 1 -0.09 -0.03 0.13 -0.08 0.02 0.07 -0.07 -0.01 0.09 6 6 -0.04 -0.01 0.01 0.03 0.01 -0.01 -0.01 0.00 0.00 7 1 -0.06 0.00 0.07 0.15 -0.03 -0.19 0.06 -0.01 -0.08 8 1 -0.08 -0.04 -0.03 0.22 0.10 0.08 0.09 0.05 0.03 9 6 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 10 1 0.21 -0.01 -0.29 -0.19 0.01 0.27 0.04 0.00 -0.06 11 1 0.30 0.16 0.11 -0.28 -0.16 -0.10 0.06 0.02 0.02 12 1 0.10 -0.03 -0.02 -0.07 0.02 0.01 0.05 -0.01 -0.01 13 1 -0.11 -0.02 0.16 0.08 0.01 -0.11 -0.05 -0.01 0.07 14 1 -0.16 -0.11 -0.04 0.11 0.08 0.03 -0.07 -0.05 -0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 17 1 0.03 0.01 0.01 0.04 -0.02 0.01 0.03 0.02 0.01 18 1 0.01 0.01 0.03 0.00 -0.02 0.05 0.00 0.00 0.02 19 6 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.02 -0.02 0.02 20 1 0.01 -0.02 0.06 -0.01 0.06 -0.13 0.00 -0.01 0.01 21 1 0.05 -0.04 0.00 -0.11 0.07 0.00 0.01 -0.01 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 23 1 -0.01 0.04 -0.11 0.02 -0.06 0.15 -0.03 0.12 -0.28 24 1 -0.10 0.06 0.01 0.14 -0.07 -0.01 -0.27 0.15 0.02 25 1 -0.01 0.03 -0.01 0.01 -0.03 0.01 -0.03 0.11 -0.04 26 1 0.01 -0.01 0.06 -0.01 0.02 -0.06 0.04 -0.06 0.20 27 1 0.05 -0.02 0.00 -0.06 0.03 0.00 0.20 -0.07 0.01 28 6 -0.01 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 30 1 0.02 -0.18 0.01 0.02 -0.03 0.01 -0.02 0.03 -0.01 31 1 0.08 -0.05 -0.17 0.03 -0.01 -0.02 -0.02 0.01 0.03 32 6 0.00 -0.03 -0.02 0.00 -0.03 -0.02 0.00 0.01 0.01 33 1 0.03 -0.04 -0.11 0.03 -0.06 -0.14 0.01 0.00 0.01 34 1 -0.02 -0.12 0.01 -0.03 -0.15 0.01 0.00 0.01 0.00 35 6 -0.01 0.01 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 36 1 -0.08 0.14 0.36 -0.07 0.12 0.30 0.03 -0.05 -0.14 37 1 0.04 0.39 -0.04 0.03 0.32 -0.04 -0.01 -0.15 0.02 38 1 0.05 0.08 0.06 0.04 0.06 0.05 -0.03 -0.04 -0.04 39 1 0.07 -0.08 -0.18 0.06 -0.06 -0.15 -0.04 0.04 0.09 40 1 0.01 -0.21 0.02 0.01 -0.17 0.02 -0.01 0.10 -0.01 41 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 42 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 43 1 -0.02 0.04 -0.05 0.01 0.00 -0.01 0.03 -0.01 -0.01 44 1 -0.05 -0.04 -0.02 0.01 0.00 0.00 0.03 0.01 -0.01 45 6 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.04 0.00 -0.02 46 1 0.04 0.03 0.01 -0.06 -0.05 -0.02 -0.07 -0.07 -0.05 47 1 0.03 -0.03 0.02 -0.05 0.05 -0.05 -0.08 0.06 -0.05 48 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.02 49 1 -0.01 -0.01 -0.01 0.12 0.15 0.10 0.23 0.28 0.21 50 1 -0.01 0.01 -0.01 0.13 -0.13 0.12 0.26 -0.24 0.22 51 1 0.00 0.00 0.00 0.07 0.00 0.01 0.14 0.02 0.03 52 1 0.00 0.00 0.00 -0.06 -0.08 -0.07 -0.12 -0.17 -0.16 53 1 0.00 0.00 0.00 -0.06 0.07 -0.08 -0.14 0.14 -0.18 103 104 105 A A A Frequencies -- 1506.5351 1507.4459 1508.9013 Red. masses -- 1.0700 1.0878 1.0832 Frc consts -- 1.4308 1.4564 1.4531 IR Inten -- 3.2422 5.0278 3.3310 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 2 6 0.01 0.00 0.00 0.01 -0.01 0.00 0.02 0.00 0.00 3 6 -0.03 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 4 1 -0.08 -0.08 -0.04 -0.04 0.04 -0.02 -0.13 -0.05 -0.06 5 1 -0.07 -0.01 0.09 -0.02 0.02 0.01 -0.10 0.01 0.11 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 1 0.14 -0.02 -0.18 0.08 -0.01 -0.12 0.05 -0.02 -0.05 8 1 0.20 0.07 0.09 0.14 0.05 0.05 0.07 0.01 0.03 9 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.08 -0.02 -0.10 0.02 -0.01 -0.02 -0.05 0.01 0.07 11 1 0.11 0.06 0.04 0.03 0.01 0.01 -0.07 -0.04 -0.03 12 1 0.13 -0.03 -0.02 0.06 -0.02 -0.01 -0.02 0.01 0.00 13 1 -0.12 -0.03 0.19 -0.05 -0.01 0.09 0.02 0.01 -0.04 14 1 -0.17 -0.13 -0.05 -0.08 -0.06 -0.02 0.03 0.02 0.01 15 6 -0.01 0.00 -0.02 -0.01 0.02 -0.02 0.00 -0.02 0.01 16 6 0.00 0.00 0.00 0.01 -0.03 0.01 -0.02 0.03 -0.03 17 1 0.20 -0.04 0.05 0.24 -0.14 0.04 -0.11 0.09 -0.01 18 1 0.00 -0.04 0.20 -0.02 -0.10 0.27 0.03 0.09 -0.12 19 6 -0.01 0.02 -0.01 -0.01 0.00 -0.01 0.01 0.01 0.01 20 1 -0.01 0.00 -0.02 0.00 0.14 -0.24 0.02 -0.16 0.37 21 1 -0.01 0.01 0.00 -0.22 0.16 0.01 0.32 -0.23 -0.02 22 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 23 1 0.02 -0.09 0.21 0.01 -0.03 0.08 -0.02 -0.03 -0.03 24 1 0.19 -0.12 -0.01 0.08 -0.03 0.00 -0.02 -0.01 0.00 25 1 0.03 -0.09 0.04 -0.01 0.04 -0.02 0.02 -0.13 0.08 26 1 -0.03 0.05 -0.17 0.01 -0.02 0.07 -0.03 0.08 -0.21 27 1 -0.18 0.06 0.00 0.07 -0.02 0.00 -0.24 0.05 -0.02 28 6 0.00 -0.01 -0.01 0.01 0.03 0.02 0.01 0.02 0.02 29 6 0.00 0.02 0.02 -0.01 -0.04 -0.03 -0.01 -0.02 -0.02 30 1 -0.03 0.07 -0.01 -0.04 -0.33 0.00 -0.01 -0.19 0.01 31 1 -0.02 0.02 0.07 0.06 -0.09 -0.31 0.03 -0.06 -0.20 32 6 0.01 0.01 0.01 -0.01 0.01 0.01 0.00 0.01 0.00 33 1 0.04 -0.07 -0.19 -0.05 0.12 0.35 -0.02 0.08 0.25 34 1 -0.02 -0.20 0.02 0.08 0.37 -0.02 0.04 0.25 -0.02 35 6 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 36 1 0.01 -0.04 -0.12 0.04 -0.04 -0.10 0.02 -0.02 -0.06 37 1 -0.02 -0.12 0.01 0.00 -0.11 0.02 0.00 -0.07 0.01 38 1 -0.05 -0.08 -0.07 0.02 0.04 0.05 0.03 0.05 0.04 39 1 -0.07 0.08 0.17 0.03 -0.03 -0.08 0.04 -0.04 -0.09 40 1 -0.02 0.20 -0.03 0.02 -0.10 0.02 0.01 -0.10 0.01 41 6 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 42 6 -0.03 0.00 -0.02 0.00 0.00 0.01 -0.02 0.00 -0.01 43 1 -0.09 0.13 -0.12 -0.01 0.00 0.00 0.01 -0.03 0.04 44 1 -0.10 -0.11 -0.12 -0.05 0.00 0.05 -0.02 0.03 0.08 45 6 0.00 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 0.01 46 1 0.15 0.16 0.11 -0.02 -0.04 -0.03 0.13 0.13 0.08 47 1 0.17 -0.15 0.10 -0.02 0.03 -0.06 0.11 -0.12 0.12 48 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 49 1 0.00 -0.01 -0.02 -0.02 -0.02 -0.01 0.03 0.02 0.01 50 1 -0.01 0.01 -0.01 -0.03 0.01 0.00 0.04 -0.02 0.00 51 1 0.07 0.00 0.01 -0.03 0.00 -0.01 0.10 -0.02 0.02 52 1 -0.04 -0.07 -0.07 0.02 0.03 0.04 -0.06 -0.11 -0.12 53 1 -0.05 0.06 -0.07 0.03 -0.03 0.04 -0.09 0.09 -0.09 106 107 108 A A A Frequencies -- 1512.6336 1514.1808 1514.8517 Red. masses -- 1.0662 1.0700 1.0393 Frc consts -- 1.4373 1.4454 1.4052 IR Inten -- 9.2526 1.5721 7.2066 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 -0.03 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 3 6 -0.01 -0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 4 1 0.24 0.13 0.12 -0.01 -0.08 0.00 -0.01 0.00 0.00 5 1 0.18 0.04 -0.24 -0.02 -0.02 0.04 0.00 -0.01 0.01 6 6 0.00 0.01 0.00 -0.01 -0.02 0.01 -0.01 -0.01 -0.02 7 1 0.06 -0.01 -0.08 -0.13 0.03 0.17 -0.02 0.03 0.00 8 1 0.08 0.04 0.03 -0.20 -0.09 -0.07 0.00 -0.03 0.00 9 6 0.01 0.01 -0.01 -0.01 -0.01 0.01 -0.01 -0.02 -0.04 10 1 0.03 -0.02 -0.02 0.06 0.01 -0.11 -0.03 0.02 -0.01 11 1 0.04 0.00 0.01 0.08 0.09 0.03 0.05 -0.01 0.00 12 1 0.16 -0.03 -0.01 -0.18 0.01 -0.05 0.13 0.26 0.60 13 1 -0.14 -0.04 0.23 0.14 0.09 -0.26 0.07 -0.41 0.20 14 1 -0.21 -0.15 -0.06 0.22 0.11 0.08 -0.03 0.46 -0.13 15 6 0.00 0.01 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 17 1 0.05 -0.04 0.01 0.15 -0.06 0.03 0.00 0.00 0.00 18 1 -0.01 -0.02 0.05 -0.01 -0.06 0.15 0.00 0.00 0.00 19 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 20 1 -0.01 -0.03 0.02 -0.01 0.06 -0.14 0.00 0.01 -0.01 21 1 0.02 -0.01 0.00 -0.13 0.08 0.01 -0.01 0.01 0.00 22 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.01 -0.02 0.09 0.00 0.00 0.01 24 1 0.00 0.00 0.00 0.09 -0.04 0.00 0.01 -0.01 0.00 25 1 0.02 -0.04 0.00 0.01 0.04 -0.05 0.03 0.01 -0.05 26 1 -0.02 0.01 -0.08 0.00 -0.04 0.06 -0.02 -0.03 0.00 27 1 -0.07 0.03 0.00 0.09 -0.01 0.01 0.05 0.02 0.02 28 6 0.01 -0.03 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 29 6 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 30 1 -0.03 0.35 -0.02 -0.04 0.07 -0.01 0.00 0.00 0.00 31 1 -0.12 0.10 0.33 -0.01 0.02 0.06 0.00 0.00 0.00 32 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.03 0.04 0.12 0.00 0.00 0.01 0.00 0.00 0.01 34 1 0.02 0.13 -0.01 0.00 0.02 0.00 0.00 0.01 0.00 35 6 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 36 1 0.02 0.02 0.04 0.01 0.00 0.00 0.00 0.00 0.00 37 1 0.02 0.03 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 38 1 0.07 0.10 0.15 0.00 -0.01 0.07 -0.01 -0.01 0.03 39 1 0.07 -0.11 -0.26 -0.03 -0.01 -0.04 -0.02 0.00 -0.01 40 1 0.06 -0.32 0.04 0.05 -0.06 0.01 0.02 -0.02 0.01 41 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 42 6 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 43 1 0.05 -0.10 0.12 0.06 -0.10 0.10 0.00 0.00 0.00 44 1 0.11 0.08 0.06 0.08 0.09 0.10 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.01 0.00 0.02 0.00 0.01 0.00 46 1 0.01 0.02 0.01 0.13 0.14 0.08 0.01 0.01 0.01 47 1 0.03 -0.02 0.01 0.15 -0.13 0.08 0.02 -0.01 0.00 48 6 0.00 0.00 0.01 0.01 0.01 0.03 0.00 0.01 0.00 49 1 0.02 0.01 0.01 -0.03 -0.07 -0.07 -0.02 -0.01 -0.01 50 1 0.02 -0.01 0.00 -0.03 0.06 -0.07 0.01 0.01 -0.01 51 1 0.06 0.04 0.01 0.22 -0.05 0.05 0.03 -0.20 0.01 52 1 -0.06 -0.07 -0.05 -0.14 -0.24 -0.28 0.05 -0.03 -0.15 53 1 -0.04 0.06 -0.10 -0.21 0.20 -0.21 -0.08 0.00 0.11 109 110 111 A A A Frequencies -- 1515.0210 1515.0570 1515.1484 Red. masses -- 1.0395 1.0400 1.0395 Frc consts -- 1.4058 1.4066 1.4060 IR Inten -- 14.0361 10.0596 6.6138 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 4 1 0.01 0.01 0.01 0.01 0.00 0.01 -0.03 -0.02 -0.01 5 1 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.02 0.00 0.03 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.01 -0.01 -0.02 -0.03 0.01 0.03 0.00 0.00 0.00 8 1 0.02 0.01 0.01 -0.04 -0.03 -0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 10 1 0.00 0.00 0.01 0.00 0.01 -0.02 -0.01 0.00 0.01 11 1 -0.02 -0.01 0.00 0.03 0.01 0.01 0.00 0.00 0.00 12 1 0.00 -0.04 -0.09 0.01 0.07 0.16 0.01 0.03 0.06 13 1 -0.03 0.06 0.00 0.04 -0.10 0.02 0.01 -0.04 0.01 14 1 -0.02 -0.09 0.01 0.03 0.14 -0.02 0.01 0.05 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.03 0.01 -0.01 0.05 -0.03 0.01 -0.02 0.02 0.00 18 1 0.00 0.01 -0.03 0.00 -0.02 0.06 0.00 0.01 -0.03 19 6 -0.01 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.01 20 1 0.01 0.01 0.00 -0.01 0.00 -0.03 0.01 0.01 0.03 21 1 -0.01 -0.01 0.00 -0.02 0.02 0.00 0.00 -0.03 -0.01 22 6 -0.02 0.00 0.02 0.01 0.00 -0.01 -0.02 0.00 0.03 23 1 0.00 0.02 0.01 0.00 -0.02 0.01 -0.01 0.03 0.00 24 1 0.01 -0.02 0.00 0.01 0.01 0.00 0.01 -0.04 0.01 25 1 0.19 0.00 -0.25 -0.16 0.01 0.21 0.35 -0.04 -0.44 26 1 -0.11 -0.15 -0.08 0.10 0.13 0.07 -0.22 -0.26 -0.20 27 1 0.18 0.13 0.08 -0.14 -0.11 -0.07 0.27 0.26 0.14 28 6 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 0.02 0.00 -0.01 0.00 0.00 0.00 -0.03 0.00 31 1 0.00 0.01 0.02 0.01 0.00 0.01 0.00 -0.01 -0.03 32 6 -0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 33 1 -0.03 0.01 0.01 -0.03 0.00 0.01 0.01 0.00 0.01 34 1 0.03 0.01 0.01 0.02 0.01 0.01 0.00 0.01 0.00 35 6 -0.01 -0.02 0.03 -0.01 -0.02 0.03 0.00 0.00 0.00 36 1 -0.01 -0.02 -0.02 -0.01 -0.02 -0.01 0.00 0.00 0.00 37 1 0.02 0.02 0.02 0.02 0.02 0.02 0.00 -0.01 0.00 38 1 0.14 0.28 -0.42 0.11 0.23 -0.37 -0.02 -0.04 0.06 39 1 0.37 -0.10 -0.02 0.31 -0.08 0.00 -0.05 0.01 0.00 40 1 -0.34 0.10 -0.06 -0.29 0.10 -0.06 0.05 -0.02 0.01 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.01 0.00 0.00 0.02 -0.03 0.03 0.00 0.01 -0.01 44 1 0.00 0.00 0.00 0.02 0.02 0.03 -0.02 -0.01 -0.01 45 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 46 1 0.00 0.01 0.02 0.02 0.01 -0.01 0.03 0.02 0.00 47 1 0.02 -0.01 0.00 0.00 -0.01 0.02 0.00 -0.02 0.03 48 6 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 49 1 -0.03 -0.01 -0.01 0.03 0.00 0.00 0.02 -0.01 -0.01 50 1 0.01 0.01 -0.01 -0.03 0.00 0.00 -0.03 0.01 -0.01 51 1 0.03 -0.32 0.01 0.01 0.42 -0.01 -0.02 0.40 -0.01 52 1 0.10 -0.03 -0.21 -0.16 -0.01 0.23 -0.13 0.02 0.25 53 1 -0.11 -0.01 0.19 0.10 0.06 -0.31 0.12 0.03 -0.26 112 113 114 A A A Frequencies -- 1516.6619 1518.8283 1524.5024 Red. masses -- 1.0709 1.0759 1.0910 Frc consts -- 1.4513 1.4623 1.4939 IR Inten -- 4.1708 0.1096 14.3906 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.01 2 6 0.01 0.00 0.00 -0.02 -0.02 0.01 0.01 0.00 0.00 3 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 1 -0.09 -0.05 -0.05 0.13 0.16 0.06 -0.08 -0.04 -0.04 5 1 -0.07 -0.02 0.10 0.11 0.05 -0.17 -0.06 -0.02 0.08 6 6 0.01 0.01 -0.01 0.02 0.02 -0.01 0.02 0.01 -0.01 7 1 0.05 -0.02 -0.06 -0.01 -0.01 0.02 -0.06 0.01 0.07 8 1 0.07 0.02 0.03 -0.02 -0.01 -0.01 -0.08 -0.02 -0.03 9 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.01 0.00 10 1 -0.05 0.00 0.08 -0.07 -0.02 0.13 -0.07 -0.01 0.13 11 1 -0.07 -0.05 -0.03 -0.11 -0.10 -0.04 -0.11 -0.09 -0.04 12 1 0.05 -0.01 -0.02 0.14 -0.03 -0.01 0.07 -0.01 -0.01 13 1 -0.04 0.00 0.07 -0.13 -0.03 0.21 -0.06 -0.01 0.10 14 1 -0.06 -0.06 -0.02 -0.20 -0.14 -0.06 -0.09 -0.07 -0.03 15 6 0.02 -0.02 0.02 0.01 0.00 0.01 0.01 0.00 0.01 16 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 -0.02 0.02 17 1 -0.29 0.13 -0.05 -0.12 -0.01 -0.04 -0.09 0.04 -0.02 18 1 0.01 0.09 -0.32 0.00 0.02 -0.10 0.00 0.01 -0.10 19 6 -0.02 0.00 -0.02 -0.01 0.00 -0.01 0.03 -0.01 0.03 20 1 -0.01 0.01 -0.06 0.01 0.00 0.02 -0.01 0.10 -0.22 21 1 -0.04 0.04 0.01 0.01 -0.01 0.00 -0.19 0.13 0.02 22 6 -0.02 0.00 -0.02 -0.01 0.00 -0.01 0.02 0.00 0.01 23 1 0.03 -0.03 0.15 0.01 -0.01 0.06 -0.04 0.06 -0.26 24 1 0.15 -0.03 -0.01 0.07 -0.01 0.00 -0.26 0.09 0.01 25 1 -0.12 0.21 -0.01 -0.02 0.05 -0.01 0.04 -0.13 0.05 26 1 0.11 -0.05 0.39 0.02 -0.02 0.10 -0.05 0.07 -0.23 27 1 0.31 -0.17 -0.01 0.09 -0.04 0.00 -0.23 0.09 0.00 28 6 0.00 -0.01 -0.01 -0.01 0.02 0.01 0.00 0.01 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 30 1 0.02 0.07 0.00 0.05 -0.19 0.02 0.02 -0.06 0.01 31 1 -0.03 0.02 0.06 0.07 -0.05 -0.17 0.02 -0.02 -0.05 32 6 -0.01 0.01 0.01 0.02 -0.03 -0.01 -0.01 0.02 0.01 33 1 0.00 0.01 0.04 -0.01 0.01 0.02 0.02 -0.03 -0.10 34 1 0.01 0.04 0.00 -0.01 0.02 -0.01 -0.02 -0.11 0.01 35 6 -0.01 0.01 0.00 0.01 -0.02 -0.01 0.00 0.01 0.00 36 1 0.04 -0.03 -0.08 -0.08 0.07 0.19 0.05 -0.04 -0.12 37 1 0.00 -0.09 0.02 -0.02 0.21 -0.04 0.01 -0.14 0.02 38 1 0.04 0.06 0.06 -0.08 -0.14 -0.09 0.03 0.05 0.04 39 1 0.05 -0.06 -0.13 -0.12 0.12 0.27 0.04 -0.04 -0.10 40 1 0.02 -0.16 0.02 -0.01 0.31 -0.04 0.01 -0.12 0.01 41 6 0.02 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 0.01 42 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 0.01 43 1 -0.11 0.15 -0.14 0.07 -0.13 0.15 -0.06 0.10 -0.10 44 1 -0.12 -0.13 -0.14 0.07 0.11 0.16 -0.07 -0.08 -0.09 45 6 0.01 0.00 0.01 0.01 0.00 0.02 0.02 0.00 0.03 46 1 0.10 0.11 0.09 0.00 0.00 -0.01 -0.11 -0.12 -0.07 47 1 0.10 -0.10 0.10 -0.01 0.00 0.00 -0.11 0.11 -0.08 48 6 0.00 0.00 0.00 0.01 0.00 0.02 0.01 0.00 0.02 49 1 -0.05 -0.08 -0.08 -0.05 -0.09 -0.09 -0.11 -0.18 -0.16 50 1 -0.06 0.07 -0.08 -0.06 0.08 -0.09 -0.13 0.16 -0.17 51 1 0.04 0.06 0.01 0.13 0.02 0.03 0.12 0.00 0.03 52 1 -0.04 -0.03 0.00 -0.11 -0.14 -0.13 -0.10 -0.14 -0.14 53 1 -0.01 0.03 -0.08 -0.11 0.12 -0.16 -0.11 0.12 -0.14 115 116 117 A A A Frequencies -- 1527.1289 1529.3096 1534.9366 Red. masses -- 1.0936 1.0955 1.0994 Frc consts -- 1.5027 1.5096 1.5262 IR Inten -- 9.3219 7.5514 3.8057 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.01 0.01 0.00 0.00 0.01 0.00 -0.01 2 6 -0.01 -0.01 0.00 0.02 0.02 -0.01 0.02 0.02 -0.01 3 6 -0.04 0.00 0.01 0.03 0.00 0.00 0.02 0.00 0.00 4 1 0.06 0.07 0.03 -0.12 -0.15 -0.06 -0.12 -0.15 -0.06 5 1 0.05 0.01 -0.07 -0.11 -0.04 0.16 -0.10 -0.04 0.16 6 6 -0.03 -0.02 0.02 0.02 0.01 -0.01 0.01 0.01 0.00 7 1 0.21 -0.05 -0.27 -0.12 0.03 0.16 -0.07 0.02 0.08 8 1 0.30 0.14 0.12 -0.18 -0.09 -0.07 -0.10 -0.02 -0.05 9 6 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 0.00 10 1 0.13 0.03 -0.23 -0.08 -0.02 0.14 -0.04 -0.01 0.07 11 1 0.20 0.15 0.07 -0.12 -0.08 -0.05 -0.06 -0.05 -0.02 12 1 -0.12 0.02 0.01 0.06 -0.01 -0.01 0.02 -0.01 0.00 13 1 0.12 0.02 -0.19 -0.06 -0.01 0.09 -0.02 0.00 0.03 14 1 0.18 0.12 0.05 -0.09 -0.06 -0.03 -0.03 -0.02 -0.01 15 6 0.01 -0.01 0.01 0.00 0.00 0.00 -0.02 0.00 -0.02 16 6 0.01 -0.01 0.01 0.01 -0.02 0.02 -0.02 0.03 -0.02 17 1 -0.15 0.06 -0.03 -0.01 0.04 0.01 0.23 -0.04 0.06 18 1 0.01 0.05 -0.17 0.00 0.00 -0.03 -0.01 -0.05 0.23 19 6 0.01 0.00 0.01 0.01 0.00 0.01 -0.01 0.01 -0.01 20 1 -0.01 0.03 -0.08 -0.01 0.08 -0.20 0.01 -0.11 0.24 21 1 -0.06 0.05 0.01 -0.16 0.12 0.02 0.22 -0.16 -0.01 22 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 23 1 -0.01 0.03 -0.11 -0.02 0.03 -0.12 0.02 -0.03 0.14 24 1 -0.11 0.04 0.00 -0.13 0.03 0.00 0.14 -0.05 0.00 25 1 0.01 -0.04 0.02 0.02 -0.05 0.02 -0.01 0.04 -0.02 26 1 -0.01 0.02 -0.07 -0.02 0.03 -0.10 0.01 -0.03 0.08 27 1 -0.07 0.02 0.00 -0.10 0.04 0.00 0.08 -0.03 0.00 28 6 0.00 -0.01 -0.01 0.01 -0.02 -0.01 0.01 -0.02 -0.01 29 6 -0.01 -0.02 -0.02 -0.01 -0.03 -0.02 -0.01 -0.02 -0.01 30 1 0.01 0.11 0.00 -0.04 0.20 -0.02 -0.06 0.18 -0.02 31 1 -0.05 0.03 0.11 -0.07 0.05 0.18 -0.08 0.05 0.16 32 6 0.01 -0.02 -0.01 0.01 -0.03 -0.01 0.00 -0.01 -0.01 33 1 -0.03 0.07 0.20 -0.03 0.09 0.27 -0.01 0.05 0.16 34 1 0.05 0.21 -0.02 0.06 0.28 -0.02 0.04 0.16 -0.01 35 6 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 36 1 -0.07 0.06 0.17 -0.08 0.07 0.19 -0.04 0.03 0.08 37 1 -0.02 0.19 -0.03 -0.01 0.21 -0.04 0.00 0.09 -0.02 38 1 -0.04 -0.06 -0.05 -0.04 -0.06 -0.05 -0.01 -0.02 -0.02 39 1 -0.05 0.06 0.13 -0.05 0.06 0.13 -0.02 0.02 0.05 40 1 -0.01 0.15 -0.02 -0.01 0.16 -0.02 0.00 0.06 -0.01 41 6 0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.03 42 6 0.01 0.00 0.01 -0.03 0.00 -0.02 0.04 0.00 0.02 43 1 -0.08 0.10 -0.08 -0.03 0.05 -0.06 -0.05 0.12 -0.14 44 1 -0.07 -0.09 -0.10 -0.03 -0.04 -0.06 -0.06 -0.10 -0.15 45 6 0.01 0.00 0.02 -0.01 0.00 -0.02 0.01 0.00 0.02 46 1 -0.06 -0.05 -0.02 0.15 0.16 0.11 -0.21 -0.23 -0.16 47 1 -0.06 0.05 -0.03 0.17 -0.15 0.12 -0.24 0.21 -0.17 48 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 49 1 -0.06 -0.10 -0.09 0.05 0.09 0.08 -0.07 -0.11 -0.09 50 1 -0.07 0.09 -0.09 0.06 -0.08 0.08 -0.08 0.09 -0.09 51 1 0.05 0.01 0.01 -0.06 0.00 -0.01 0.06 0.00 0.01 52 1 -0.04 -0.05 -0.05 0.06 0.08 0.07 -0.05 -0.07 -0.07 53 1 -0.04 0.05 -0.05 0.06 -0.06 0.07 -0.06 0.06 -0.06 118 119 120 A A A Frequencies -- 3032.4212 3032.8581 3033.3074 Red. masses -- 1.0596 1.0596 1.0595 Frc consts -- 5.7408 5.7422 5.7435 IR Inten -- 9.3878 14.6592 14.8275 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.06 0.02 -0.02 7 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.07 0.05 0.06 8 1 0.00 0.00 0.00 0.00 0.00 0.01 0.03 -0.01 -0.08 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 0.06 0.04 0.05 -0.48 -0.33 -0.38 11 1 0.00 0.00 0.01 0.03 -0.01 -0.08 -0.23 0.10 0.63 12 1 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 -0.01 0.00 -0.01 0.06 0.03 0.05 14 1 0.00 0.00 0.00 0.00 0.00 0.01 0.03 -0.02 -0.07 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.04 0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.10 0.05 0.04 0.01 -0.01 0.00 0.00 0.00 0.00 21 1 0.02 0.03 -0.13 0.00 0.00 0.01 0.00 0.00 0.00 22 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.62 -0.26 -0.22 -0.07 0.03 0.02 -0.02 0.01 0.01 24 1 -0.10 -0.16 0.64 0.01 0.02 -0.07 0.00 0.00 -0.02 25 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.06 0.03 0.03 0.01 0.00 0.00 0.00 0.00 0.00 27 1 0.01 0.02 -0.07 0.00 0.00 0.01 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 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 -0.01 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.02 -0.01 0.00 0.01 0.00 0.01 0.03 -0.01 37 1 0.00 0.00 0.02 0.00 0.00 0.01 -0.01 0.00 0.04 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.01 0.02 0.01 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.01 -0.02 0.01 0.00 0.00 0.00 45 6 0.01 0.00 0.01 0.05 0.00 0.05 0.01 0.00 0.01 46 1 0.00 0.00 0.00 0.03 -0.05 0.02 0.00 0.00 0.00 47 1 0.00 0.01 0.00 0.03 0.07 0.03 0.00 0.01 0.00 48 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 49 1 -0.04 0.06 -0.03 -0.32 0.54 -0.29 -0.04 0.07 -0.03 50 1 -0.03 -0.06 -0.03 -0.26 -0.58 -0.25 -0.03 -0.07 -0.03 51 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 52 1 0.00 -0.01 0.00 0.04 -0.06 0.03 0.00 -0.01 0.00 53 1 0.00 0.01 0.00 0.03 0.07 0.02 0.00 0.01 0.00 121 122 123 A A A Frequencies -- 3033.6348 3049.5065 3049.8258 Red. masses -- 1.0595 1.0391 1.0372 Frc consts -- 5.7446 5.6935 5.6841 IR Inten -- 12.7688 14.8519 10.4166 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 5 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.05 0.06 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.09 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 0.00 10 1 0.03 0.02 0.02 0.00 0.00 0.00 -0.04 -0.03 -0.03 11 1 0.01 -0.01 -0.03 0.00 0.00 0.00 -0.01 0.01 0.04 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.38 -0.19 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.41 -0.26 -0.32 14 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.21 0.11 0.54 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.01 -0.01 0.02 0.00 0.00 0.00 17 1 0.00 0.00 0.00 -0.01 -0.01 0.02 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.16 0.07 0.06 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.04 0.06 -0.24 0.00 0.00 0.00 22 6 0.00 0.00 0.00 -0.01 0.05 -0.01 0.00 0.00 0.00 23 1 -0.01 0.01 0.00 0.01 0.00 0.00 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 0.00 -0.32 -0.15 -0.24 0.01 0.01 0.01 26 1 0.00 0.00 0.00 0.50 -0.23 -0.19 -0.02 0.01 0.01 27 1 0.00 0.00 0.00 -0.09 -0.16 0.57 0.00 0.01 -0.02 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.01 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 31 1 0.00 -0.02 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 32 6 0.01 -0.06 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.02 -0.10 0.04 0.00 0.00 0.00 0.00 0.01 -0.01 34 1 0.03 0.00 -0.12 0.00 0.00 0.00 0.00 0.00 0.01 35 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.10 0.63 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.17 0.05 0.67 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.03 0.02 0.00 39 1 -0.02 -0.07 0.03 0.00 -0.01 0.01 -0.01 -0.05 0.02 40 1 0.02 0.00 -0.08 0.00 0.00 -0.02 0.01 0.00 -0.05 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.02 -0.01 47 1 0.00 0.00 0.00 -0.01 -0.03 -0.01 -0.01 -0.02 -0.01 48 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 49 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.01 -0.01 0.01 50 1 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.01 0.01 51 1 0.00 0.00 0.00 0.01 0.00 -0.06 0.01 0.00 -0.14 52 1 0.00 0.00 0.00 0.04 -0.07 0.03 0.09 -0.15 0.07 53 1 0.00 0.00 0.00 0.03 0.07 0.03 0.07 0.16 0.06 124 125 126 A A A Frequencies -- 3049.9398 3050.0755 3055.2914 Red. masses -- 1.0376 1.0369 1.0602 Frc consts -- 5.6868 5.6836 5.8311 IR Inten -- 21.0391 21.0232 22.5110 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 0.00 0.01 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 1 0.00 0.00 0.00 -0.02 -0.01 -0.02 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 12 1 0.00 0.01 -0.01 -0.03 -0.13 0.06 0.00 0.00 0.00 13 1 -0.01 -0.01 -0.01 0.14 0.09 0.11 0.00 0.00 0.00 14 1 -0.01 0.00 0.02 0.07 -0.04 -0.18 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 -0.05 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 -0.09 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.02 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.01 20 1 0.00 0.00 0.00 0.01 0.00 0.00 0.41 -0.19 -0.14 21 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.13 -0.17 0.73 22 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 23 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.22 -0.09 -0.07 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 0.05 0.02 0.04 -0.12 -0.06 -0.09 26 1 0.00 0.00 0.00 -0.07 0.03 0.03 0.14 -0.06 -0.05 27 1 0.00 0.00 0.00 0.01 0.02 -0.08 -0.03 -0.06 0.20 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.02 31 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.02 -0.12 0.05 0.00 0.02 -0.01 0.00 0.01 -0.01 34 1 0.04 -0.01 -0.15 -0.01 0.00 0.02 -0.01 0.00 0.02 35 6 -0.03 -0.03 -0.03 0.01 0.01 0.00 0.00 0.00 0.00 36 1 0.00 0.03 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 37 1 -0.01 0.00 0.04 0.00 0.00 -0.01 0.00 0.00 0.00 38 1 0.36 -0.25 -0.05 -0.06 0.04 0.01 0.00 0.00 0.00 39 1 0.10 0.54 -0.22 -0.02 -0.10 0.04 0.00 0.00 0.00 40 1 -0.13 0.04 0.59 0.02 -0.01 -0.10 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.01 0.01 0.01 0.00 0.00 0.00 -0.01 -0.03 -0.01 44 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 0.04 -0.02 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.01 0.00 -0.02 0.03 -0.01 0.02 -0.03 0.01 47 1 -0.01 -0.01 -0.01 -0.03 -0.05 -0.02 0.04 0.09 0.04 48 6 -0.01 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 49 1 0.01 -0.01 0.01 0.02 -0.04 0.02 0.02 -0.03 0.02 50 1 0.01 0.01 0.01 0.02 0.05 0.02 -0.01 -0.01 -0.01 51 1 0.01 0.00 -0.09 0.04 -0.01 -0.42 0.00 0.00 -0.02 52 1 0.06 -0.09 0.05 0.28 -0.45 0.23 0.01 -0.02 0.01 53 1 0.05 0.10 0.04 0.23 0.49 0.20 0.01 0.03 0.01 127 128 129 A A A Frequencies -- 3058.9647 3062.7285 3066.3870 Red. masses -- 1.0591 1.0595 1.0967 Frc consts -- 5.8391 5.8555 6.0754 IR Inten -- 17.9653 15.0138 4.0998 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.06 0.02 -0.01 0.00 0.00 0.00 4 1 -0.02 0.00 0.04 0.07 -0.01 -0.15 0.00 0.00 0.00 5 1 -0.04 -0.03 -0.04 0.06 0.04 0.06 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 1 0.02 0.01 0.02 -0.48 -0.33 -0.39 0.03 0.02 0.02 8 1 0.01 0.00 -0.02 -0.22 0.10 0.55 0.01 0.00 -0.02 9 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.02 -0.01 -0.02 -0.01 0.00 -0.01 11 1 0.00 0.00 -0.01 -0.06 0.02 0.15 0.01 0.00 -0.02 12 1 0.00 0.00 0.00 0.02 0.07 -0.03 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.07 -0.04 -0.05 0.01 0.00 0.00 14 1 0.00 0.00 0.00 -0.02 0.01 0.06 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 6 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 -0.01 -0.01 0.04 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.05 -0.02 -0.01 -0.01 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 20 1 -0.02 0.01 0.01 -0.02 0.01 0.01 -0.14 0.07 0.05 21 1 0.00 0.00 -0.02 0.00 0.00 -0.01 0.01 0.01 -0.05 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.01 0.00 0.00 0.14 -0.06 -0.04 24 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 0.05 -0.20 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 26 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.02 0.02 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 28 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.01 -0.05 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.03 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 -0.02 31 1 -0.01 -0.08 0.03 0.00 0.00 0.00 0.00 -0.02 0.01 32 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.09 0.53 -0.21 0.00 0.02 -0.01 0.00 -0.02 0.01 34 1 -0.18 0.04 0.71 -0.01 0.00 0.04 0.01 0.00 -0.02 35 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.03 0.17 -0.07 0.00 0.01 -0.01 0.00 -0.01 0.00 37 1 -0.01 0.00 0.05 0.00 0.00 -0.01 0.00 0.00 0.00 38 1 0.09 -0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.02 0.09 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 40 1 -0.03 0.01 0.13 0.00 0.00 0.01 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 -0.02 -0.01 43 1 -0.03 -0.06 -0.03 -0.01 -0.02 -0.01 -0.02 -0.03 -0.02 44 1 -0.02 0.04 -0.02 -0.01 0.02 -0.01 -0.01 0.03 -0.01 45 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.08 0.00 46 1 0.00 0.00 0.00 0.07 -0.13 0.07 0.03 -0.06 0.03 47 1 0.01 0.01 0.01 0.06 0.12 0.05 0.17 0.35 0.15 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 49 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.29 -0.46 0.26 50 1 0.00 -0.01 0.00 0.02 0.04 0.02 -0.22 -0.46 -0.22 51 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.02 52 1 0.00 0.00 0.00 0.01 -0.02 0.01 -0.05 0.08 -0.04 53 1 0.00 0.00 0.00 0.00 0.01 0.00 0.06 0.13 0.05 130 131 132 A A A Frequencies -- 3066.7103 3067.9602 3068.0139 Red. masses -- 1.1011 1.1026 1.1027 Frc consts -- 6.1014 6.1146 6.1155 IR Inten -- 7.6055 3.4504 7.5752 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 4 1 0.00 0.00 -0.01 -0.01 0.00 0.03 -0.02 0.00 0.03 5 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.03 -0.02 -0.02 6 6 0.00 0.00 0.00 -0.02 -0.03 -0.08 0.00 0.00 -0.01 7 1 -0.01 0.00 0.00 -0.07 -0.05 -0.05 -0.02 -0.01 -0.01 8 1 -0.01 0.00 0.01 0.09 -0.04 -0.20 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 10 1 -0.01 -0.01 -0.01 0.46 0.31 0.33 0.04 0.03 0.03 11 1 0.00 0.00 -0.01 -0.24 0.09 0.60 -0.02 0.01 0.06 12 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.10 -0.07 -0.08 -0.01 -0.01 -0.01 14 1 0.00 0.00 0.00 0.06 -0.03 -0.14 0.01 0.00 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 19 6 0.05 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.26 -0.12 -0.08 0.01 0.00 0.00 0.01 -0.01 0.00 21 1 0.00 0.01 -0.04 0.00 0.00 0.01 0.00 0.00 0.01 22 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.51 0.22 0.16 0.00 0.00 0.00 -0.02 0.01 0.01 24 1 -0.08 -0.17 0.63 0.00 0.00 0.00 0.00 -0.01 0.02 25 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.14 -0.06 -0.05 0.00 0.00 0.00 0.01 0.00 0.00 27 1 0.01 0.03 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 30 1 -0.01 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.02 31 1 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 -0.02 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.04 -0.07 33 1 0.00 -0.01 0.00 0.00 -0.02 0.01 0.04 0.25 -0.09 34 1 0.00 0.00 0.01 0.00 0.00 0.01 0.02 -0.01 -0.09 35 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 36 1 0.00 0.03 -0.01 0.01 0.06 -0.02 -0.09 -0.59 0.22 37 1 0.01 0.00 -0.02 0.02 -0.01 -0.06 -0.16 0.07 0.64 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 39 1 0.00 -0.01 0.00 0.00 -0.01 0.01 0.03 0.15 -0.06 40 1 0.00 0.00 0.00 0.00 0.00 0.01 0.03 -0.01 -0.13 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.01 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 43 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.01 0.01 0.01 44 1 0.00 0.01 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 45 6 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 46 1 0.01 -0.02 0.01 -0.04 0.07 -0.04 0.00 0.00 0.00 47 1 0.05 0.11 0.05 -0.03 -0.07 -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 0.09 -0.15 0.08 0.02 -0.03 0.02 0.01 -0.01 0.01 50 1 -0.07 -0.15 -0.07 -0.02 -0.05 -0.02 0.00 -0.01 0.00 51 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 52 1 -0.02 0.03 -0.02 -0.01 0.01 -0.01 0.00 0.00 0.00 53 1 0.02 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 133 134 135 A A A Frequencies -- 3073.7612 3082.8312 3086.5734 Red. masses -- 1.0690 1.0652 1.0654 Frc consts -- 5.9505 5.9648 5.9805 IR Inten -- 18.8539 9.1942 8.0799 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.05 0.01 -0.04 0.02 0.01 -0.01 3 6 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 4 1 0.02 0.00 -0.05 -0.32 0.05 0.71 -0.11 0.02 0.24 5 1 0.02 0.01 0.02 -0.22 -0.16 -0.23 -0.10 -0.07 -0.10 6 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.12 -0.08 -0.10 -0.14 -0.10 -0.11 -0.03 -0.02 -0.03 8 1 -0.04 0.02 0.11 -0.02 0.01 0.06 -0.01 0.01 0.04 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.07 -0.05 -0.05 -0.05 -0.03 -0.04 -0.01 -0.01 -0.01 11 1 0.03 -0.01 -0.07 0.00 0.00 0.01 -0.01 0.00 0.01 12 1 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 13 1 0.01 0.01 0.01 0.01 0.01 0.01 0.00 0.00 0.00 14 1 -0.01 0.01 0.03 -0.01 0.00 0.02 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.02 16 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 17 1 -0.02 -0.01 0.05 0.04 0.03 -0.12 0.10 0.06 -0.27 18 1 0.05 -0.02 -0.01 -0.03 0.01 0.00 -0.10 0.04 0.02 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.07 -0.03 -0.02 -0.04 0.02 0.01 -0.01 0.00 0.00 21 1 -0.01 -0.01 0.05 -0.01 -0.01 0.04 0.01 0.02 -0.08 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.04 -0.02 -0.01 -0.02 0.01 0.01 0.02 -0.01 0.00 24 1 0.00 0.01 -0.02 0.00 -0.01 0.02 0.01 0.01 -0.04 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 27 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 28 6 0.00 0.00 0.00 0.00 0.01 0.02 0.01 -0.03 -0.05 29 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.01 30 1 -0.01 0.00 0.04 0.08 0.01 -0.34 -0.16 -0.01 0.73 31 1 0.00 0.03 -0.01 -0.02 -0.16 0.06 0.03 0.35 -0.12 32 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 33 1 0.01 0.04 -0.01 -0.01 -0.04 0.02 0.03 0.20 -0.07 34 1 -0.01 0.00 0.03 0.03 -0.01 -0.10 0.01 0.00 -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 0.02 -0.01 0.01 0.07 -0.03 37 1 0.00 0.00 0.00 0.02 -0.01 -0.05 0.00 0.00 -0.01 38 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 39 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 40 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 41 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 42 6 0.04 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.06 0.11 0.06 0.04 0.07 0.04 0.04 0.09 0.05 44 1 0.04 -0.09 0.03 0.03 -0.06 0.03 0.06 -0.12 0.05 45 6 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 -0.21 0.37 -0.18 0.00 0.00 0.00 0.01 -0.02 0.01 47 1 -0.28 -0.58 -0.26 -0.01 -0.02 -0.01 0.02 0.04 0.02 48 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.10 -0.16 0.09 0.00 -0.01 0.00 0.00 0.00 0.00 50 1 -0.13 -0.28 -0.13 0.00 -0.01 0.00 0.00 0.01 0.00 51 1 -0.01 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 52 1 -0.06 0.09 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.02 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 136 137 138 A A A Frequencies -- 3091.0744 3094.4145 3103.7310 Red. masses -- 1.0693 1.0642 1.0999 Frc consts -- 6.0197 6.0036 6.2426 IR Inten -- 11.9730 6.2677 6.0719 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 4 1 -0.04 0.01 0.09 0.10 -0.01 -0.23 -0.01 0.00 0.02 5 1 -0.06 -0.04 -0.05 0.06 0.04 0.06 0.02 0.01 0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.05 0.03 0.04 0.03 0.02 0.02 8 1 0.02 -0.01 -0.06 -0.02 0.01 0.05 -0.03 0.01 0.07 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.01 -0.01 0.02 0.01 0.01 0.01 0.01 0.01 11 1 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.01 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 14 1 0.00 0.00 0.01 0.01 0.00 -0.01 0.01 0.00 -0.02 15 6 0.00 0.02 -0.05 0.00 -0.01 0.03 0.01 -0.01 0.02 16 6 -0.02 0.01 0.01 0.01 0.00 -0.01 -0.05 0.01 0.05 17 1 -0.23 -0.15 0.66 0.12 0.08 -0.33 0.08 0.05 -0.22 18 1 0.24 -0.10 -0.04 -0.14 0.06 0.02 -0.21 0.08 0.03 19 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 20 1 0.26 -0.12 -0.08 -0.11 0.05 0.03 0.53 -0.25 -0.16 21 1 0.01 0.02 -0.09 -0.01 -0.02 0.09 0.07 0.11 -0.46 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 23 1 0.07 -0.03 -0.02 -0.03 0.01 0.01 0.11 -0.04 -0.03 24 1 0.00 0.01 -0.03 0.00 -0.01 0.02 0.01 0.03 -0.13 25 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 26 1 -0.03 0.01 0.01 0.02 -0.01 -0.01 -0.16 0.07 0.05 27 1 -0.01 -0.01 0.04 0.00 0.01 -0.02 -0.02 -0.05 0.17 28 6 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 -0.01 0.01 29 6 0.00 -0.01 0.01 0.00 -0.01 0.00 0.01 0.02 -0.03 30 1 -0.02 0.00 0.06 0.05 0.00 -0.20 0.03 0.00 -0.13 31 1 0.01 0.07 -0.02 -0.01 -0.11 0.04 0.00 0.07 -0.02 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 33 1 0.02 0.10 -0.04 0.01 0.07 -0.03 -0.04 -0.27 0.10 34 1 0.01 0.00 -0.03 0.00 0.00 -0.01 -0.06 0.02 0.22 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 36 1 0.00 0.03 -0.01 0.00 0.02 -0.01 -0.01 -0.06 0.02 37 1 0.01 0.00 -0.02 0.01 0.00 -0.02 -0.01 0.01 0.05 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 -0.01 0.01 0.00 -0.01 0.00 0.01 0.07 -0.03 40 1 0.00 0.00 0.01 0.00 0.00 0.01 0.02 -0.01 -0.08 41 6 -0.02 0.01 -0.02 -0.04 0.01 -0.04 0.00 0.01 0.00 42 6 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 43 1 0.13 0.24 0.13 0.22 0.42 0.23 -0.01 -0.01 -0.01 44 1 0.15 -0.30 0.13 0.25 -0.52 0.22 0.02 -0.05 0.02 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.02 -0.04 0.02 0.00 -0.01 0.00 0.01 -0.02 0.01 47 1 0.07 0.13 0.06 0.05 0.10 0.05 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 -0.01 0.00 50 1 0.02 0.03 0.02 0.01 0.03 0.02 0.00 0.00 0.00 51 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 52 1 0.01 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 53 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 139 140 141 A A A Frequencies -- 3106.5889 3110.8569 3117.6451 Red. masses -- 1.1018 1.1026 1.1023 Frc consts -- 6.2651 6.2866 6.3127 IR Inten -- 5.8746 6.9772 18.8731 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 0.00 3 6 -0.01 -0.01 -0.03 -0.01 -0.03 -0.06 0.00 0.00 -0.01 4 1 0.04 -0.01 -0.09 -0.03 0.01 0.06 0.00 0.00 0.01 5 1 -0.06 -0.05 -0.06 -0.12 -0.09 -0.12 -0.02 -0.02 -0.02 6 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.16 0.11 0.12 0.33 0.23 0.25 0.04 0.03 0.03 8 1 -0.10 0.04 0.23 -0.21 0.08 0.49 -0.05 0.02 0.12 9 6 0.00 0.00 0.01 0.01 0.01 0.03 0.01 0.01 0.03 10 1 0.03 0.02 0.02 0.04 0.03 0.03 -0.03 -0.02 -0.02 11 1 -0.02 0.01 0.04 -0.02 0.01 0.06 0.01 -0.01 -0.03 12 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.01 13 1 -0.06 -0.04 -0.05 -0.19 -0.12 -0.14 -0.16 -0.10 -0.12 14 1 0.03 -0.01 -0.08 0.10 -0.05 -0.25 0.08 -0.04 -0.20 15 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 6 -0.02 0.00 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 17 1 0.02 0.01 -0.05 -0.04 -0.03 0.12 0.00 0.00 0.01 18 1 -0.09 0.03 0.01 0.03 -0.01 -0.01 -0.01 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.20 -0.09 -0.06 -0.12 0.05 0.04 0.00 0.00 0.00 21 1 0.02 0.04 -0.16 -0.02 -0.03 0.11 0.00 0.00 -0.01 22 6 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 23 1 0.03 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 24 1 0.00 0.01 -0.04 0.00 0.00 0.02 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 1 -0.07 0.03 0.02 0.06 -0.03 -0.02 0.02 -0.01 -0.01 27 1 -0.01 -0.02 0.07 0.01 0.02 -0.07 0.00 0.01 -0.02 28 6 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 29 6 -0.02 -0.04 0.05 0.01 0.02 -0.02 0.00 0.00 0.00 30 1 0.02 0.00 -0.10 -0.01 0.00 0.04 0.00 0.00 0.00 31 1 -0.02 -0.19 0.07 0.01 0.08 -0.03 0.00 0.00 0.00 32 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.08 0.49 -0.18 -0.03 -0.21 0.08 0.00 0.00 0.00 34 1 0.12 -0.04 -0.48 -0.05 0.02 0.19 0.00 0.00 -0.01 35 6 0.01 0.01 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 36 1 0.01 0.09 -0.04 0.00 -0.03 0.01 0.00 0.00 0.00 37 1 0.03 -0.01 -0.10 -0.01 0.00 0.03 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 -0.03 -0.18 0.07 0.02 0.10 -0.04 0.00 -0.01 0.01 40 1 -0.04 0.02 0.19 0.02 -0.01 -0.11 0.00 0.00 0.02 41 6 0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 42 6 0.00 0.02 0.00 0.00 0.03 0.00 0.01 -0.03 0.01 43 1 -0.01 -0.03 -0.01 0.03 0.06 0.04 -0.05 -0.09 -0.05 44 1 -0.07 0.14 -0.06 0.00 0.00 0.00 0.02 -0.03 0.01 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 46 1 0.05 -0.09 0.05 0.10 -0.17 0.09 -0.16 0.26 -0.14 47 1 -0.04 -0.09 -0.04 -0.07 -0.13 -0.06 0.06 0.11 0.05 48 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.08 0.00 49 1 0.01 -0.01 0.01 0.01 -0.02 0.01 0.05 -0.07 0.04 50 1 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 -0.04 -0.09 -0.04 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 52 1 -0.02 0.03 -0.02 -0.05 0.07 -0.04 0.30 -0.45 0.24 53 1 0.02 0.03 0.01 0.04 0.08 0.04 -0.25 -0.50 -0.21 142 143 144 A A A Frequencies -- 3120.0079 3120.5054 3121.0932 Red. masses -- 1.1034 1.1037 1.1035 Frc consts -- 6.3285 6.3322 6.3334 IR Inten -- 24.4149 8.6195 87.7516 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.02 4 1 0.00 0.00 0.00 -0.01 0.00 0.03 -0.01 0.00 0.01 5 1 0.00 0.00 0.00 0.05 0.03 0.05 -0.05 -0.04 -0.05 6 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.02 7 1 -0.02 -0.01 -0.01 -0.08 -0.06 -0.06 0.13 0.09 0.10 8 1 0.01 0.00 -0.03 0.05 -0.02 -0.11 -0.08 0.03 0.19 9 6 0.00 0.01 0.02 0.01 0.02 0.04 -0.01 -0.02 -0.05 10 1 -0.03 -0.02 -0.02 -0.08 -0.05 -0.06 0.10 0.07 0.07 11 1 0.01 -0.01 -0.03 0.04 -0.02 -0.11 -0.05 0.02 0.13 12 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 13 1 -0.09 -0.06 -0.07 -0.27 -0.16 -0.20 0.30 0.19 0.22 14 1 0.05 -0.02 -0.12 0.14 -0.07 -0.34 -0.16 0.07 0.38 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 17 1 -0.01 -0.01 0.02 0.00 0.00 -0.01 -0.01 -0.01 0.04 18 1 0.05 -0.02 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 19 6 0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 20 1 -0.14 0.06 0.04 0.00 0.00 0.00 -0.06 0.03 0.02 21 1 -0.02 -0.03 0.13 0.00 0.00 0.00 -0.01 -0.01 0.06 22 6 0.05 -0.01 -0.07 0.00 0.00 0.00 0.01 0.00 -0.02 23 1 -0.16 0.07 0.05 0.00 0.00 0.00 -0.05 0.02 0.01 24 1 -0.02 -0.05 0.18 0.00 0.00 0.00 -0.01 -0.01 0.05 25 1 0.04 0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 26 1 -0.54 0.26 0.19 0.00 0.00 0.00 -0.13 0.06 0.05 27 1 -0.09 -0.18 0.60 0.00 0.00 -0.01 -0.02 -0.05 0.15 28 6 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 0.01 -0.01 0.00 0.01 -0.02 30 1 -0.01 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.01 31 1 0.00 -0.02 0.00 0.00 0.06 -0.02 0.00 0.06 -0.02 32 6 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.01 -0.01 33 1 0.00 0.02 -0.01 -0.02 -0.11 0.04 -0.02 -0.14 0.05 34 1 0.00 0.00 -0.01 -0.03 0.01 0.11 -0.04 0.01 0.13 35 6 0.00 -0.01 0.01 0.02 0.03 -0.05 0.01 0.03 -0.04 36 1 0.00 0.03 -0.01 -0.02 -0.14 0.05 -0.02 -0.12 0.04 37 1 0.01 0.00 -0.03 -0.04 0.02 0.15 -0.03 0.01 0.12 38 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.01 -0.01 39 1 0.02 0.10 -0.04 -0.09 -0.46 0.18 -0.07 -0.36 0.14 40 1 0.02 -0.01 -0.10 -0.11 0.05 0.49 -0.08 0.04 0.38 41 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 43 1 0.00 0.00 0.00 -0.02 -0.03 -0.02 0.02 0.03 0.02 44 1 0.00 0.00 0.00 0.02 -0.04 0.02 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 46 1 -0.02 0.03 -0.01 -0.04 0.06 -0.03 0.04 -0.07 0.04 47 1 0.01 0.02 0.01 0.02 0.05 0.02 -0.03 -0.06 -0.03 48 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 49 1 -0.01 0.01 -0.01 -0.02 0.04 -0.02 0.03 -0.04 0.02 50 1 0.00 0.01 0.00 0.02 0.04 0.02 -0.02 -0.04 -0.02 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 -0.01 0.02 -0.01 -0.08 0.12 -0.06 0.08 -0.12 0.06 53 1 0.01 0.03 0.01 0.07 0.13 0.06 -0.07 -0.13 -0.06 145 146 147 A A A Frequencies -- 3126.6382 3134.6776 3134.7446 Red. masses -- 1.1007 1.1017 1.1017 Frc consts -- 6.3399 6.3782 6.3785 IR Inten -- 28.4730 20.7595 17.9749 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.06 0.05 0.06 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 1 -0.11 -0.08 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.11 -0.04 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.01 0.01 -0.02 -0.04 0.02 0.00 0.01 0.00 10 1 -0.04 -0.03 -0.03 0.02 0.01 0.01 0.00 0.00 0.00 11 1 0.03 -0.01 -0.07 0.01 0.00 -0.02 0.00 0.00 0.00 12 1 0.00 -0.02 0.01 0.10 0.39 -0.19 -0.02 -0.07 0.03 13 1 -0.09 -0.05 -0.06 0.11 0.07 0.09 -0.02 -0.01 -0.02 14 1 0.04 -0.02 -0.10 0.05 -0.04 -0.15 -0.01 0.01 0.03 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 18 1 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.07 -0.01 -0.05 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 -0.01 24 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.04 25 1 0.00 0.00 0.00 0.07 0.03 0.05 0.65 0.33 0.49 26 1 0.00 0.00 0.00 0.03 -0.01 -0.01 0.29 -0.14 -0.12 27 1 0.00 0.00 0.00 -0.01 -0.01 0.03 -0.06 -0.08 0.27 28 6 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 0.00 -0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 -0.01 0.00 0.04 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 39 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.01 0.07 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.13 0.24 0.14 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.07 0.15 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.31 -0.53 0.28 -0.01 0.01 -0.01 0.00 0.00 0.00 47 1 -0.14 -0.28 -0.13 0.00 -0.01 0.00 0.00 0.00 0.00 48 6 0.00 0.03 0.00 0.01 0.00 0.08 0.00 0.00 -0.01 49 1 0.07 -0.11 0.06 -0.02 0.03 -0.02 0.00 0.00 0.00 50 1 -0.05 -0.11 -0.05 -0.02 -0.03 -0.02 0.00 0.00 0.00 51 1 0.00 0.00 -0.02 0.10 -0.02 -0.76 -0.01 0.00 0.06 52 1 0.12 -0.18 0.09 -0.13 0.22 -0.09 0.01 -0.02 0.01 53 1 -0.10 -0.20 -0.08 -0.11 -0.24 -0.08 0.01 0.02 0.01 148 149 150 A A A Frequencies -- 3134.7875 3134.8292 3149.5278 Red. masses -- 1.1016 1.1017 1.1074 Frc consts -- 6.3784 6.3789 6.4723 IR Inten -- 12.9141 16.7730 8.8594 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.01 0.09 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.11 0.15 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.02 8 1 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 9 6 -0.04 -0.06 0.04 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.03 0.02 0.02 0.00 0.00 0.00 0.01 0.01 0.00 11 1 0.02 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.16 0.67 -0.33 0.01 0.05 -0.02 0.00 0.01 0.00 13 1 0.19 0.11 0.16 0.01 0.01 0.01 0.00 0.00 0.00 14 1 0.09 -0.06 -0.25 0.01 0.00 -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 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 -0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.04 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 25 1 0.03 0.01 0.02 0.01 0.00 0.01 0.00 0.00 0.00 26 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 30 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.07 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.11 -0.03 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 -0.01 0.00 0.01 0.07 -0.02 34 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 -0.08 35 6 0.00 0.00 0.00 -0.06 0.07 0.02 0.00 0.00 0.00 36 1 0.00 0.00 0.00 -0.01 -0.04 0.02 0.00 0.01 -0.01 37 1 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 0.00 -0.01 38 1 -0.05 0.03 0.01 0.74 -0.48 -0.08 0.00 0.00 0.00 39 1 0.00 0.02 -0.01 -0.07 -0.29 0.13 0.00 0.01 0.00 40 1 0.00 0.00 0.02 0.06 -0.01 -0.30 0.00 0.00 -0.01 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.01 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 43 1 0.01 0.01 0.01 0.00 0.00 0.00 -0.28 -0.50 -0.29 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.25 -0.48 0.21 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 46 1 0.01 -0.02 0.01 0.00 0.00 0.00 0.13 -0.23 0.12 47 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 -0.17 -0.08 48 6 -0.01 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.01 -0.02 0.01 0.00 0.00 0.00 0.03 -0.04 0.03 50 1 0.01 0.02 0.01 0.00 0.00 0.00 -0.02 -0.04 -0.02 51 1 -0.06 0.01 0.44 0.00 0.00 0.03 0.00 0.00 0.00 52 1 0.08 -0.13 0.06 0.00 -0.01 0.00 0.01 -0.02 0.01 53 1 0.06 0.14 0.05 0.00 0.01 0.00 -0.01 -0.02 -0.01 151 152 153 A A A Frequencies -- 3158.6262 3159.4892 3169.3876 Red. masses -- 1.1039 1.1033 1.1004 Frc consts -- 6.4887 6.4888 6.5127 IR Inten -- 11.9019 18.1939 8.8738 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 0.02 0.05 -0.02 -0.03 -0.06 0.00 0.00 0.00 3 6 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 -0.01 4 1 0.12 -0.02 -0.26 -0.13 0.02 0.27 0.00 0.00 0.00 5 1 -0.34 -0.24 -0.33 0.41 0.29 0.40 0.01 0.01 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.07 -0.04 -0.05 0.08 0.05 0.06 0.06 0.04 0.04 8 1 0.04 -0.02 -0.10 -0.05 0.02 0.11 -0.01 0.00 0.03 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 -0.01 -0.01 0.02 0.02 0.01 0.01 0.01 0.00 11 1 0.01 0.00 -0.02 -0.01 0.00 0.02 0.00 0.00 0.00 12 1 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 0.00 -0.01 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 -0.08 0.02 0.04 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 17 1 0.01 0.01 -0.04 -0.01 0.00 0.02 0.11 0.09 -0.34 18 1 0.01 0.00 0.00 -0.03 0.01 0.00 0.83 -0.35 -0.11 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.05 0.02 0.01 -0.04 0.02 0.01 0.10 -0.05 -0.03 21 1 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.02 -0.06 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.03 -0.01 -0.01 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 -0.01 -0.05 0.05 -0.01 -0.04 0.03 0.00 0.00 0.00 29 6 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 30 1 0.08 0.00 -0.35 0.05 0.00 -0.25 0.01 0.00 -0.02 31 1 0.06 0.64 -0.20 0.05 0.50 -0.16 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 0.01 0.06 -0.02 0.02 0.14 -0.05 0.00 0.00 0.00 34 1 0.02 -0.01 -0.08 0.02 -0.01 -0.07 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 0.02 -0.01 0.00 0.03 -0.01 0.00 0.00 0.00 37 1 0.01 0.00 -0.02 0.01 0.00 -0.02 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 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 40 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 43 1 -0.02 -0.04 -0.03 0.09 0.16 0.09 0.01 0.02 0.01 44 1 0.00 0.01 -0.01 -0.08 0.16 -0.07 -0.01 0.02 -0.01 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.01 -0.02 0.01 -0.04 0.07 -0.04 -0.01 0.01 0.00 47 1 -0.01 -0.02 -0.01 0.02 0.05 0.02 0.02 0.03 0.02 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 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 1 and mass 1.00783 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 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 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 1 and mass 1.00783 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 1 and mass 1.00783 Atom 41 has atomic number 6 and mass 12.00000 Atom 42 has atomic number 6 and mass 12.00000 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 6 and mass 12.00000 Atom 46 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 52 has atomic number 1 and mass 1.00783 Atom 53 has atomic number 1 and mass 1.00783 Molecular mass: 242.28478 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6287.112696815.439328688.24890 X 1.00000 -0.00114 0.00133 Y 0.00114 1.00000 0.00020 Z -0.00133 -0.00020 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01378 0.01271 0.00997 Rotational constants (GHZ): 0.28705 0.26480 0.20772 Zero-point vibrational energy 1330059.2 (Joules/Mol) 317.89177 (Kcal/Mol) Warning -- explicit consideration of 33 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 50.89 58.74 67.48 81.32 89.15 (Kelvin) 95.75 96.15 104.96 113.43 159.61 173.38 183.56 226.01 240.38 250.17 279.84 349.80 350.75 352.74 355.97 360.94 361.05 379.83 414.50 446.42 461.08 560.18 585.26 616.26 645.93 748.61 807.33 841.01 1069.22 1073.64 1079.63 1084.95 1105.06 1150.48 1161.20 1165.97 1167.88 1284.73 1289.26 1298.76 1319.14 1331.26 1335.03 1363.80 1373.98 1412.74 1422.94 1441.52 1484.57 1492.02 1504.05 1506.16 1514.96 1517.05 1528.06 1533.80 1620.25 1622.37 1634.51 1661.86 1687.22 1710.71 1737.11 1746.38 1810.17 1822.20 1846.00 1853.41 1868.52 1882.77 1886.32 1889.89 1923.37 1924.46 1931.87 1935.72 1943.17 1944.42 1963.81 1974.25 2001.05 2005.52 2007.76 2011.38 2033.54 2052.43 2054.33 2060.99 2065.04 2065.68 2065.89 2073.21 2154.08 2160.12 2161.71 2162.81 2164.26 2167.57 2168.88 2170.97 2176.34 2178.57 2179.53 2179.77 2179.83 2179.96 2182.14 2185.25 2193.42 2197.20 2200.33 2208.43 4362.97 4363.60 4364.25 4364.72 4387.55 4388.01 4388.18 4388.37 4395.88 4401.16 4406.58 4411.84 4412.31 4414.10 4414.18 4422.45 4435.50 4440.89 4447.36 4452.17 4465.57 4469.68 4475.82 4485.59 4488.99 4489.71 4490.55 4498.53 4510.10 4510.19 4510.25 4510.31 4531.46 4544.55 4545.79 4560.04 Zero-point correction= 0.506593 (Hartree/Particle) Thermal correction to Energy= 0.529703 Thermal correction to Enthalpy= 0.530647 Thermal correction to Gibbs Free Energy= 0.452994 Sum of electronic and zero-point Energies= -685.479907 Sum of electronic and thermal Energies= -685.456797 Sum of electronic and thermal Enthalpies= -685.455853 Sum of electronic and thermal Free Energies= -685.533506 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 332.393 83.918 163.435 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.356 Rotational 0.889 2.981 34.275 Vibrational 330.616 77.956 86.803 Vibration 1 0.594 1.982 5.503 Vibration 2 0.594 1.981 5.219 Vibration 3 0.595 1.979 4.944 Vibration 4 0.596 1.975 4.575 Vibration 5 0.597 1.972 4.394 Vibration 6 0.598 1.970 4.253 Vibration 7 0.598 1.970 4.245 Vibration 8 0.599 1.967 4.072 Vibration 9 0.600 1.963 3.920 Vibration 10 0.607 1.940 3.253 Vibration 11 0.609 1.932 3.092 Vibration 12 0.611 1.926 2.982 Vibration 13 0.621 1.895 2.585 Vibration 14 0.624 1.883 2.468 Vibration 15 0.627 1.875 2.393 Vibration 16 0.635 1.848 2.185 Vibration 17 0.659 1.774 1.780 Vibration 18 0.659 1.773 1.775 Vibration 19 0.660 1.771 1.765 Vibration 20 0.661 1.767 1.749 Vibration 21 0.663 1.761 1.724 Vibration 22 0.663 1.761 1.724 Vibration 23 0.671 1.739 1.635 Vibration 24 0.685 1.696 1.485 Vibration 25 0.699 1.654 1.361 Vibration 26 0.706 1.634 1.308 Vibration 27 0.757 1.493 1.003 Vibration 28 0.772 1.455 0.938 Vibration 29 0.790 1.409 0.864 Vibration 30 0.808 1.363 0.799 Vibration 31 0.875 1.205 0.609 Vibration 32 0.917 1.115 0.522 Vibration 33 0.941 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.434328-208 -208.362182 -479.771654 Total V=0 0.450636D+25 24.653826 56.767533 Vib (Bot) 0.424217-223 -223.372411 -514.333985 Vib (Bot) 1 0.585113D+01 0.767239 1.766634 Vib (Bot) 2 0.506793D+01 0.704831 1.622933 Vib (Bot) 3 0.440903D+01 0.644343 1.483655 Vib (Bot) 4 0.365509D+01 0.562899 1.296122 Vib (Bot) 5 0.333192D+01 0.522695 1.203549 Vib (Bot) 6 0.310051D+01 0.491433 1.131567 Vib (Bot) 7 0.308746D+01 0.489601 1.127348 Vib (Bot) 8 0.282602D+01 0.451175 1.038869 Vib (Bot) 9 0.261260D+01 0.417072 0.960344 Vib (Bot) 10 0.184588D+01 0.266204 0.612957 Vib (Bot) 11 0.169568D+01 0.229344 0.528084 Vib (Bot) 12 0.159894D+01 0.203831 0.469338 Vib (Bot) 13 0.128811D+01 0.109955 0.253180 Vib (Bot) 14 0.120736D+01 0.081836 0.188435 Vib (Bot) 15 0.115755D+01 0.063541 0.146309 Vib (Bot) 16 0.102731D+01 0.011700 0.026941 Vib (Bot) 17 0.805357D+00 -0.094012 -0.216470 Vib (Bot) 18 0.802939D+00 -0.095317 -0.219476 Vib (Bot) 19 0.797877D+00 -0.098064 -0.225801 Vib (Bot) 20 0.789821D+00 -0.102471 -0.235949 Vib (Bot) 21 0.777667D+00 -0.109206 -0.251457 Vib (Bot) 22 0.777404D+00 -0.109353 -0.251795 Vib (Bot) 23 0.734289D+00 -0.134133 -0.308852 Vib (Bot) 24 0.664486D+00 -0.177514 -0.408742 Vib (Bot) 25 0.609334D+00 -0.215145 -0.495389 Vib (Bot) 26 0.586419D+00 -0.231792 -0.533720 Vib (Bot) 27 0.461329D+00 -0.335989 -0.773644 Vib (Bot) 28 0.435981D+00 -0.360532 -0.830156 Vib (Bot) 29 0.407324D+00 -0.390060 -0.898146 Vib (Bot) 30 0.382309D+00 -0.417585 -0.961526 Vib (Bot) 31 0.310135D+00 -0.508449 -1.170747 Vib (Bot) 32 0.276679D+00 -0.558023 -1.284895 Vib (Bot) 33 0.259506D+00 -0.585852 -1.348974 Vib (V=0) 0.440146D+10 9.643597 22.205202 Vib (V=0) 1 0.637245D+01 0.804307 1.851984 Vib (V=0) 2 0.559254D+01 0.747609 1.721433 Vib (V=0) 3 0.493729D+01 0.693489 1.596817 Vib (V=0) 4 0.418913D+01 0.622124 1.432494 Vib (V=0) 5 0.386923D+01 0.587624 1.353055 Vib (V=0) 6 0.364057D+01 0.561169 1.292140 Vib (V=0) 7 0.362768D+01 0.559629 1.288594 Vib (V=0) 8 0.336991D+01 0.527618 1.214886 Vib (V=0) 9 0.316001D+01 0.499689 1.150575 Vib (V=0) 10 0.241240D+01 0.382450 0.880623 Vib (V=0) 11 0.226786D+01 0.355616 0.818837 Vib (V=0) 12 0.217529D+01 0.337517 0.777162 Vib (V=0) 13 0.188175D+01 0.274563 0.632204 Vib (V=0) 14 0.180680D+01 0.256909 0.591555 Vib (V=0) 15 0.176092D+01 0.245741 0.565839 Vib (V=0) 16 0.164252D+01 0.215512 0.496234 Vib (V=0) 17 0.144794D+01 0.160752 0.370145 Vib (V=0) 18 0.144589D+01 0.160136 0.368726 Vib (V=0) 19 0.144160D+01 0.158844 0.365753 Vib (V=0) 20 0.143478D+01 0.156786 0.361013 Vib (V=0) 21 0.142454D+01 0.153673 0.353846 Vib (V=0) 22 0.142431D+01 0.153606 0.353691 Vib (V=0) 23 0.138836D+01 0.142502 0.328122 Vib (V=0) 24 0.133159D+01 0.124370 0.286373 Vib (V=0) 25 0.128822D+01 0.109989 0.253260 Vib (V=0) 26 0.127064D+01 0.104023 0.239522 Vib (V=0) 27 0.118031D+01 0.071997 0.165779 Vib (V=0) 28 0.116339D+01 0.065724 0.151334 Vib (V=0) 29 0.114491D+01 0.058773 0.135329 Vib (V=0) 30 0.112941D+01 0.052853 0.121698 Vib (V=0) 31 0.108837D+01 0.036778 0.084685 Vib (V=0) 32 0.107145D+01 0.029971 0.069010 Vib (V=0) 33 0.106333D+01 0.026669 0.061408 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.148233D+09 8.170944 18.814295 Rotational 0.690693D+07 6.839285 15.748036 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000002429 -0.000002018 0.000004150 2 6 -0.000001838 0.000002157 0.000000428 3 6 0.000001649 -0.000004232 -0.000000487 4 1 -0.000000099 -0.000000104 0.000001324 5 1 -0.000000551 -0.000000088 -0.000000862 6 6 -0.000001258 0.000001432 0.000001925 7 1 -0.000000117 0.000000253 0.000000875 8 1 -0.000000295 0.000000279 -0.000001943 9 6 -0.000000840 -0.000000135 -0.000000937 10 1 -0.000000486 -0.000000080 -0.000000980 11 1 -0.000000920 -0.000000148 0.000000518 12 1 -0.000001179 0.000000093 0.000001443 13 1 -0.000001467 -0.000001307 -0.000000239 14 1 -0.000000426 -0.000000091 -0.000000420 15 6 0.000000175 -0.000001399 -0.000003582 16 6 0.000000547 0.000001733 0.000000633 17 1 0.000000571 -0.000000860 0.000001469 18 1 0.000000117 0.000000370 -0.000002018 19 6 0.000000358 -0.000000199 -0.000000343 20 1 0.000000566 0.000000421 0.000000097 21 1 -0.000001293 -0.000000200 -0.000001765 22 6 0.000000574 0.000000465 -0.000000391 23 1 -0.000000080 -0.000000446 -0.000000221 24 1 0.000001091 -0.000001056 0.000000343 25 1 -0.000000276 -0.000001131 -0.000000250 26 1 0.000001323 -0.000000489 0.000000184 27 1 0.000001187 -0.000000478 -0.000001192 28 6 -0.000001248 0.000004563 -0.000003040 29 6 -0.000003751 0.000000371 0.000001701 30 1 -0.000001877 0.000000998 0.000001876 31 1 0.000001260 -0.000000945 -0.000002696 32 6 -0.000000748 0.000000604 0.000000381 33 1 0.000002739 0.000000850 -0.000000078 34 1 -0.000000481 -0.000000411 -0.000000147 35 6 0.000000091 -0.000000219 0.000000686 36 1 0.000000893 0.000000350 -0.000000163 37 1 0.000000160 0.000000924 0.000001078 38 1 0.000000913 0.000001018 0.000000418 39 1 0.000000126 0.000002082 0.000000886 40 1 -0.000000254 0.000001336 -0.000000302 41 6 -0.000002451 -0.000000459 -0.000000555 42 6 0.000003259 -0.000000340 -0.000000015 43 1 0.000000603 0.000001848 0.000000913 44 1 0.000000435 -0.000001748 0.000000702 45 6 -0.000001263 0.000000231 -0.000000311 46 1 -0.000001296 0.000000445 0.000000706 47 1 0.000000280 -0.000001878 0.000000866 48 6 0.000001560 -0.000001094 0.000000811 49 1 0.000000707 -0.000000968 -0.000000141 50 1 0.000000443 0.000000695 -0.000000263 51 1 0.000000380 -0.000000050 -0.000001235 52 1 -0.000000290 0.000000106 0.000000377 53 1 0.000000352 -0.000001047 -0.000000215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004563 RMS 0.000001271 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 --- 0.00012 0.00017 0.00021 0.00023 0.00029 Eigenvalues --- 0.00036 0.00040 0.00052 0.00059 0.00121 Eigenvalues --- 0.00141 0.00147 0.00201 0.00232 0.00260 Eigenvalues --- 0.00268 0.00268 0.00302 0.00337 0.00388 Eigenvalues --- 0.00742 0.00774 0.00854 0.00901 0.00953 Eigenvalues --- 0.00991 0.01657 0.01732 0.01804 0.01912 Eigenvalues --- 0.02392 0.02637 0.02737 0.02755 0.02772 Eigenvalues --- 0.03127 0.03399 0.03450 0.03552 0.03748 Eigenvalues --- 0.03947 0.04172 0.04239 0.04337 0.04378 Eigenvalues --- 0.05173 0.05179 0.05186 0.05189 0.05586 Eigenvalues --- 0.06222 0.06333 0.06445 0.06485 0.06516 Eigenvalues --- 0.06570 0.06789 0.06936 0.07381 0.07391 Eigenvalues --- 0.07473 0.07506 0.08075 0.08086 0.08101 Eigenvalues --- 0.08115 0.08252 0.08286 0.08484 0.08635 Eigenvalues --- 0.10552 0.10656 0.10827 0.10918 0.11278 Eigenvalues --- 0.11318 0.11351 0.11387 0.13009 0.13194 Eigenvalues --- 0.13226 0.13358 0.13532 0.13632 0.14080 Eigenvalues --- 0.14277 0.15350 0.15469 0.15534 0.15872 Eigenvalues --- 0.16043 0.16118 0.16241 0.16496 0.18608 Eigenvalues --- 0.19115 0.19313 0.19559 0.21384 0.21398 Eigenvalues --- 0.21495 0.22860 0.25041 0.25331 0.26360 Eigenvalues --- 0.27907 0.38743 0.39163 0.40426 0.45218 Eigenvalues --- 0.48976 0.50330 0.50766 0.52379 0.53086 Eigenvalues --- 0.54066 0.54655 0.60861 0.61020 0.61434 Eigenvalues --- 0.61589 0.68618 0.69175 0.69616 0.69963 Eigenvalues --- 0.70090 0.70861 0.73150 0.75133 0.75535 Eigenvalues --- 0.75955 0.76358 0.76640 0.81206 0.81858 Eigenvalues --- 0.82403 0.83354 0.83470 0.83586 0.83876 Eigenvalues --- 0.84192 0.87321 0.87656 0.87748 0.89064 Eigenvalues --- 0.89180 0.89435 0.89908 0.90220 0.93785 Eigenvalues --- 0.94886 0.95921 0.96059 Angle between quadratic step and forces= 85.31 degrees. Linear search not attempted -- first point. TrRot= 0.000002 0.000000 0.000009 0.000000 -0.000003 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.67379 0.00000 0.00000 0.00007 0.00007 -0.67372 Y1 -0.03143 0.00000 0.00000 -0.00002 -0.00002 -0.03145 Z1 -0.49325 0.00000 0.00000 0.00021 0.00022 -0.49303 X2 -0.80495 0.00000 0.00000 0.00005 0.00005 -0.80490 Y2 -2.77664 0.00000 0.00000 -0.00007 -0.00007 -2.77671 Z2 -1.42570 0.00000 0.00000 0.00036 0.00037 -1.42534 X3 1.63924 0.00000 0.00000 0.00013 0.00014 1.63938 Y3 -4.30551 0.00000 0.00000 0.00012 0.00012 -4.30539 Z3 -1.58518 0.00000 0.00000 -0.00046 -0.00045 -1.58562 X4 -1.68522 0.00000 0.00000 -0.00055 -0.00054 -1.68576 Y4 -2.66237 0.00000 0.00000 -0.00021 -0.00021 -2.66259 Z4 -3.29276 0.00000 0.00000 0.00064 0.00064 -3.29212 X5 -2.12650 0.00000 0.00000 0.00052 0.00052 -2.12598 Y5 -3.73232 0.00000 0.00000 -0.00016 -0.00016 -3.73248 Z5 -0.16732 0.00000 0.00000 0.00079 0.00079 -0.16653 X6 1.10059 0.00000 0.00000 -0.00019 -0.00018 1.10041 Y6 -6.88936 0.00000 0.00000 -0.00004 -0.00003 -6.88939 Z6 -2.81594 0.00000 0.00000 0.00002 0.00004 -2.81590 X7 3.08104 0.00000 0.00000 -0.00043 -0.00042 3.08063 Y7 -3.32606 0.00000 0.00000 0.00015 0.00015 -3.32591 Z7 -2.69985 0.00000 0.00000 -0.00115 -0.00114 -2.70098 X8 2.42354 0.00000 0.00000 0.00096 0.00096 2.42450 Y8 -4.62250 0.00000 0.00000 0.00037 0.00037 -4.62213 Z8 0.30132 0.00000 0.00000 -0.00077 -0.00076 0.30056 X9 3.46531 0.00000 0.00000 -0.00004 -0.00002 3.46528 Y9 -8.55032 0.00000 0.00000 0.00030 0.00030 -8.55002 Z9 -2.96513 0.00000 0.00000 -0.00126 -0.00124 -2.96637 X10 -0.37289 0.00000 0.00000 0.00058 0.00059 -0.37230 Y10 -7.87303 0.00000 0.00000 -0.00018 -0.00018 -7.87321 Z10 -1.73735 0.00000 0.00000 0.00094 0.00095 -1.73639 X11 0.33361 0.00000 0.00000 -0.00135 -0.00133 0.33228 Y11 -6.59492 0.00000 0.00000 -0.00029 -0.00029 -6.59521 Z11 -4.72024 0.00000 0.00000 0.00045 0.00046 -4.71978 X12 3.02930 0.00000 0.00000 -0.00041 -0.00039 3.02891 Y12 -10.36419 0.00000 0.00000 0.00001 0.00001 -10.36418 Z12 -3.85168 0.00000 0.00000 -0.00048 -0.00047 -3.85214 X13 4.95236 0.00000 0.00000 -0.00098 -0.00097 4.95139 Y13 -7.64566 0.00000 0.00000 0.00024 0.00024 -7.64541 Z13 -4.08415 0.00000 0.00000 -0.00256 -0.00253 -4.08669 X14 4.23322 0.00000 0.00000 0.00138 0.00139 4.23461 Y14 -8.93971 0.00000 0.00000 0.00088 0.00088 -8.93884 Z14 -1.08356 0.00000 0.00000 -0.00172 -0.00170 -1.08526 X15 1.04445 0.00000 0.00000 0.00008 0.00009 1.04454 Y15 1.47657 0.00000 0.00000 -0.00014 -0.00014 1.47644 Z15 -2.26666 0.00000 0.00000 0.00012 0.00013 -2.26653 X16 1.10327 0.00000 0.00000 0.00002 0.00003 1.10329 Y16 4.34281 0.00000 0.00000 -0.00010 -0.00010 4.34271 Z16 -1.89224 0.00000 0.00000 -0.00010 -0.00009 -1.89233 X17 0.40414 0.00000 0.00000 0.00014 0.00015 0.40429 Y17 1.01893 0.00000 0.00000 -0.00033 -0.00033 1.01861 Z17 -4.17753 0.00000 0.00000 0.00015 0.00016 -4.17736 X18 2.93405 0.00000 0.00000 0.00010 0.00011 2.93416 Y18 0.69465 0.00000 0.00000 -0.00007 -0.00007 0.69458 Z18 -2.03927 0.00000 0.00000 0.00022 0.00023 -2.03904 X19 3.22642 0.00000 0.00000 0.00024 0.00025 3.22666 Y19 5.52283 0.00000 0.00000 -0.00025 -0.00025 5.52259 Z19 -3.49488 0.00000 0.00000 0.00008 0.00009 -3.49478 X20 -0.69775 0.00000 0.00000 0.00009 0.00010 -0.69765 Y20 5.19328 0.00000 0.00000 -0.00015 -0.00015 5.19313 Z20 -2.45016 0.00000 0.00000 -0.00041 -0.00040 -2.45056 X21 1.40926 0.00000 0.00000 -0.00026 -0.00026 1.40900 Y21 4.82639 0.00000 0.00000 0.00006 0.00006 4.82645 Z21 0.09868 0.00000 0.00000 -0.00010 -0.00009 0.09859 X22 3.29949 0.00000 0.00000 0.00014 0.00015 3.29964 Y22 8.40723 0.00000 0.00000 -0.00022 -0.00022 8.40701 Z22 -3.27806 0.00000 0.00000 -0.00032 -0.00031 -3.27836 X23 5.05117 0.00000 0.00000 0.00016 0.00017 5.05134 Y23 4.73085 0.00000 0.00000 -0.00012 -0.00012 4.73073 Z23 -2.90698 0.00000 0.00000 0.00048 0.00050 -2.90648 X24 2.96865 0.00000 0.00000 0.00058 0.00060 2.96924 Y24 4.98151 0.00000 0.00000 -0.00055 -0.00054 4.98096 Z24 -5.48043 0.00000 0.00000 0.00011 0.00013 -5.48030 X25 4.82831 0.00000 0.00000 0.00019 0.00020 4.82851 Y25 9.18852 0.00000 0.00000 -0.00035 -0.00035 9.18817 Z25 -4.42631 0.00000 0.00000 -0.00034 -0.00032 -4.42663 X26 1.52856 0.00000 0.00000 0.00016 0.00018 1.52873 Y26 9.25672 0.00000 0.00000 -0.00035 -0.00035 9.25637 Z26 -3.92871 0.00000 0.00000 -0.00056 -0.00054 -3.92925 X27 3.61161 0.00000 0.00000 0.00001 0.00002 3.61163 Y27 9.00899 0.00000 0.00000 0.00007 0.00007 9.00906 Z27 -1.32277 0.00000 0.00000 -0.00040 -0.00038 -1.32314 X28 -3.35550 0.00000 0.00000 0.00005 0.00006 -3.35544 Y28 1.07554 0.00000 0.00000 -0.00001 -0.00001 1.07553 Z28 -0.68114 0.00000 0.00000 0.00009 0.00009 -0.68105 X29 -5.44114 0.00000 0.00000 0.00005 0.00005 -5.44109 Y29 -0.24128 0.00000 0.00000 0.00000 0.00000 -0.24128 Z29 0.82378 0.00000 0.00000 0.00011 0.00010 0.82388 X30 -3.81498 0.00000 0.00000 0.00007 0.00008 -3.81490 Y30 1.08366 0.00000 0.00000 -0.00012 -0.00013 1.08353 Z30 -2.69639 0.00000 0.00000 0.00009 0.00009 -2.69629 X31 -3.19311 0.00000 0.00000 0.00005 0.00005 -3.19306 Y31 3.03362 0.00000 0.00000 0.00002 0.00002 3.03364 Z31 -0.06244 0.00000 0.00000 -0.00004 -0.00004 -0.06248 X32 -7.92367 0.00000 0.00000 -0.00004 -0.00004 -7.92370 Y32 1.26459 0.00000 0.00000 -0.00019 -0.00019 1.26440 Z32 0.60400 0.00000 0.00000 -0.00014 -0.00016 0.60384 X33 -5.77108 0.00000 0.00000 0.00027 0.00027 -5.77081 Y33 -2.16043 0.00000 0.00000 -0.00009 -0.00009 -2.16051 Z33 0.12640 0.00000 0.00000 0.00025 0.00024 0.12664 X34 -4.92716 0.00000 0.00000 -0.00005 -0.00006 -4.92722 Y34 -0.39396 0.00000 0.00000 0.00020 0.00020 -0.39376 Z34 2.82346 0.00000 0.00000 0.00015 0.00014 2.82360 X35 -10.10370 0.00000 0.00000 0.00002 0.00002 -10.10368 Y35 0.00520 0.00000 0.00000 -0.00009 -0.00009 0.00512 Z35 2.03030 0.00000 0.00000 0.00004 0.00002 2.03032 X36 -7.62964 0.00000 0.00000 -0.00015 -0.00015 -7.62979 Y36 3.18387 0.00000 0.00000 -0.00006 -0.00006 3.18380 Z36 1.33285 0.00000 0.00000 -0.00043 -0.00044 1.33241 X37 -8.42836 0.00000 0.00000 -0.00003 -0.00003 -8.42839 Y37 1.46953 0.00000 0.00000 -0.00051 -0.00051 1.46902 Z37 -1.39721 0.00000 0.00000 -0.00017 -0.00019 -1.39740 X38 -11.83525 0.00000 0.00000 -0.00004 -0.00004 -11.83529 Y38 1.11608 0.00000 0.00000 -0.00022 -0.00023 1.11585 Z38 1.84622 0.00000 0.00000 -0.00019 -0.00021 1.84600 X39 -10.49177 0.00000 0.00000 0.00016 0.00015 -10.49162 Y39 -1.88912 0.00000 0.00000 -0.00024 -0.00024 -1.88936 Z39 1.29384 0.00000 0.00000 0.00037 0.00035 1.29419 X40 -9.68197 0.00000 0.00000 -0.00001 -0.00002 -9.68199 Y40 -0.17132 0.00000 0.00000 0.00031 0.00031 -0.17102 Z40 4.04846 0.00000 0.00000 0.00008 0.00006 4.04852 X41 0.19845 0.00000 0.00000 -0.00001 -0.00002 0.19844 Y41 0.12469 0.00000 0.00000 0.00019 0.00019 0.12488 Z41 2.27674 0.00000 0.00000 0.00022 0.00023 2.27697 X42 3.03952 0.00000 0.00000 -0.00003 -0.00004 3.03948 Y42 0.16942 0.00000 0.00000 -0.00007 -0.00006 0.16936 Z42 2.81571 0.00000 0.00000 0.00037 0.00039 2.81610 X43 -0.68284 0.00000 0.00000 -0.00022 -0.00022 -0.68306 Y43 -1.48107 0.00000 0.00000 0.00040 0.00040 -1.48067 Z43 3.22592 0.00000 0.00000 0.00038 0.00039 3.22630 X44 -0.65828 0.00000 0.00000 0.00013 0.00013 -0.65815 Y44 1.83883 0.00000 0.00000 0.00035 0.00035 1.83919 Z44 3.04261 0.00000 0.00000 0.00001 0.00002 3.04263 X45 3.49618 0.00000 0.00000 -0.00023 -0.00024 3.49594 Y45 0.12287 0.00000 0.00000 0.00056 0.00056 0.12343 Z45 5.69042 0.00000 0.00000 0.00041 0.00043 5.69085 X46 4.00509 0.00000 0.00000 -0.00023 -0.00023 4.00485 Y46 -1.43992 0.00000 0.00000 -0.00042 -0.00042 -1.44034 Z46 1.95431 0.00000 0.00000 0.00082 0.00084 1.95515 X47 3.90138 0.00000 0.00000 0.00027 0.00027 3.90165 Y47 1.88014 0.00000 0.00000 -0.00038 -0.00038 1.87976 Z47 2.03431 0.00000 0.00000 0.00002 0.00004 2.03435 X48 6.30844 0.00000 0.00000 -0.00024 -0.00025 6.30819 Y48 0.25662 0.00000 0.00000 0.00004 0.00004 0.25666 Z48 6.35939 0.00000 0.00000 0.00057 0.00060 6.35999 X49 2.49565 0.00000 0.00000 0.00010 0.00008 2.49573 Y49 1.71062 0.00000 0.00000 0.00102 0.00102 1.71164 Z49 6.57405 0.00000 0.00000 -0.00006 -0.00005 6.57400 X50 2.67095 0.00000 0.00000 -0.00069 -0.00071 2.67025 Y50 -1.60400 0.00000 0.00000 0.00097 0.00097 -1.60303 Z50 6.48950 0.00000 0.00000 0.00080 0.00082 6.49032 X51 6.57566 0.00000 0.00000 -0.00039 -0.00042 6.57525 Y51 0.21356 0.00000 0.00000 0.00065 0.00065 0.21422 Z51 8.40706 0.00000 0.00000 0.00060 0.00063 8.40769 X52 7.35144 0.00000 0.00000 -0.00060 -0.00061 7.35083 Y52 -1.33992 0.00000 0.00000 -0.00050 -0.00050 -1.34041 Z52 5.55613 0.00000 0.00000 0.00118 0.00121 5.55734 X53 7.16999 0.00000 0.00000 0.00028 0.00026 7.17025 Y53 1.99918 0.00000 0.00000 -0.00042 -0.00042 1.99876 Z53 5.65023 0.00000 0.00000 0.00005 0.00008 5.65031 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 959 Int= 0 D2E= 0 Chk= 13 Scr= 2 Normal termination of Gaussian 09 at Fri Nov 20 12:48:11 2015.